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 2r7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELACFCYPH LENDSYKFIP FNNLAIKAML TAKVDKKDMD KFYDSIIYGI DATA SEQUENCE APPPQFKKRY NTNDNSRGMN FETIMFTKVA MLICEALNSL KVTQANVSNV DATA SEQUENCE LSRVVSIRHL ENLVIRKENP QDILFHSKDL LLKSTLIAIG QSKEIETTIT DATA SEQUENCE AEGGEIVFQN AAFTMWKLTY LEHQLMPILD QNFIEYKVTL NEDKPISDVH DATA SEQUENCE VKELVAELRW QYNKFAVITH GKGXYRIVKY SSVANHADRV YATFKSNVKX DATA SEQUENCE XXXNDFNLLD QRIIWQNWYA FTSSMKQGNT LDVCKRLLFQ KMKPEKNPFK DATA SEQUENCE GLSTDRKMDE VS 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 0.000 177.655 177.584 0.118 0.000 1.274 2 A CA 0.000 52.089 52.037 0.086 0.000 0.836 2 A CB 0.000 19.056 19.000 0.094 0.000 0.831 3 E N 0.626 120.874 120.200 0.080 0.000 2.374 3 E HA 0.490 4.841 4.350 0.002 0.000 0.260 3 E C 0.902 177.575 176.600 0.122 0.000 1.101 3 E CA -0.528 55.914 56.400 0.071 0.000 0.907 3 E CB 0.455 30.176 29.700 0.034 0.000 1.014 3 E HN 0.502 nan 8.360 nan 0.000 0.427 4 L N 0.899 122.186 121.223 0.107 0.000 2.353 4 L HA -0.141 4.200 4.340 0.002 0.000 0.220 4 L C 1.753 178.757 176.870 0.223 0.000 1.133 4 L CA 1.046 55.977 54.840 0.151 0.000 0.798 4 L CB -0.375 41.691 42.059 0.011 0.000 0.922 4 L HN 0.613 nan 8.230 nan 0.000 0.445 5 A N -1.451 121.426 122.820 0.094 0.000 2.209 5 A HA -0.110 4.211 4.320 0.002 0.000 0.212 5 A C 2.086 179.732 177.584 0.104 0.000 1.158 5 A CA 0.702 52.798 52.037 0.098 0.000 0.742 5 A CB -0.747 18.172 19.000 -0.134 0.000 0.790 5 A HN 0.533 nan 8.150 nan 0.000 0.472 6 C N -1.864 117.445 119.300 0.013 0.000 2.618 6 C HA 0.254 4.715 4.460 0.002 0.000 0.264 6 C C 1.556 176.622 174.990 0.127 0.000 1.334 6 C CA 0.215 59.195 59.018 -0.064 0.000 1.731 6 C CB -1.677 25.803 27.740 -0.433 0.000 1.852 6 C HN 0.685 nan 8.230 nan 0.000 0.566 7 F N -0.032 120.195 119.950 0.462 0.000 2.667 7 F HA 0.227 4.755 4.527 0.002 0.000 0.288 7 F C 1.269 177.074 175.800 0.008 0.000 1.086 7 F CA -0.225 57.951 58.000 0.293 0.000 1.297 7 F CB -0.426 38.510 39.000 -0.107 0.000 1.059 7 F HN 0.270 nan 8.300 nan 0.000 0.624 8 C N -1.078 118.239 119.300 0.028 0.000 3.154 8 C HA 0.841 5.302 4.460 0.002 0.000 0.312 8 C C -1.027 173.801 174.990 -0.269 0.000 1.349 8 C CA -1.495 57.283 59.018 -0.399 0.000 1.518 8 C CB 0.968 28.660 27.740 -0.081 0.000 1.934 8 C HN 0.403 nan 8.230 nan 0.000 0.462 9 Y N -1.299 118.735 120.300 -0.443 0.000 2.512 9 Y HA 0.888 5.439 4.550 0.002 0.000 0.348 9 Y C -3.031 172.651 175.900 -0.363 0.000 0.990 9 Y CA -2.987 54.890 58.100 -0.371 0.000 1.033 9 Y CB 1.261 39.363 38.460 -0.595 0.000 1.259 9 Y HN 0.642 nan 8.280 nan 0.000 0.461 10 P HA 0.121 nan 4.420 nan 0.000 0.281 10 P C -1.417 175.793 177.300 -0.151 0.000 1.252 10 P CA 0.400 63.198 63.100 -0.503 0.000 0.778 10 P CB 1.007 32.421 31.700 -0.477 0.000 0.895 11 H N 3.270 122.186 119.070 -0.258 0.000 2.860 11 H HA 0.373 4.930 4.556 0.002 0.000 0.312 11 H C -0.884 174.306 175.328 -0.229 0.000 0.995 11 H CA -0.779 55.174 56.048 -0.158 0.000 1.311 11 H CB 0.385 30.031 29.762 -0.193 0.000 1.478 11 H HN 0.261 nan 8.280 nan 0.000 0.508 12 L N 4.468 125.206 121.223 -0.809 0.000 2.477 12 L HA 0.179 4.520 4.340 0.002 0.000 0.272 12 L C -0.234 176.163 176.870 -0.788 0.000 1.157 12 L CA 0.448 54.673 54.840 -1.024 0.000 0.889 12 L CB 0.192 41.571 42.059 -1.134 0.000 1.158 12 L HN 0.765 nan 8.230 nan 0.000 0.473 13 E N 5.432 125.342 120.200 -0.483 0.000 2.279 13 E HA 0.176 4.527 4.350 0.002 0.000 0.252 13 E C -1.069 175.420 176.600 -0.185 0.000 0.894 13 E CA -0.723 55.524 56.400 -0.254 0.000 0.785 13 E CB 0.676 30.328 29.700 -0.079 0.000 1.237 13 E HN 0.683 nan 8.360 nan 0.000 0.418 14 N N 4.243 122.845 118.700 -0.164 0.000 2.498 14 N HA -0.230 4.511 4.740 0.002 0.000 0.297 14 N C -0.612 174.828 175.510 -0.116 0.000 1.338 14 N CA 1.045 54.026 53.050 -0.116 0.000 0.681 14 N CB -0.527 37.918 38.487 -0.071 0.000 0.952 14 N HN 0.875 nan 8.380 nan 0.000 0.524 15 D N -0.260 120.061 120.400 -0.130 0.000 2.886 15 D HA -0.223 4.418 4.640 0.002 0.000 0.221 15 D C -0.733 175.512 176.300 -0.092 0.000 1.227 15 D CA 2.069 56.008 54.000 -0.102 0.000 0.746 15 D CB -0.840 39.926 40.800 -0.057 0.000 0.935 15 D HN 0.892 nan 8.370 nan 0.000 0.399 16 S N 0.676 116.282 115.700 -0.156 0.000 2.787 16 S HA 0.198 4.670 4.470 0.002 0.000 0.280 16 S C -1.777 172.704 174.600 -0.199 0.000 0.889 16 S CA -0.786 57.366 58.200 -0.080 0.000 0.926 16 S CB 0.087 63.272 63.200 -0.025 0.000 1.167 16 S HN 0.185 nan 8.310 nan 0.000 0.471 17 Y N 2.338 122.581 120.300 -0.095 0.000 2.360 17 Y HA 0.686 5.237 4.550 0.002 0.000 0.337 17 Y C 0.502 176.277 175.900 -0.208 0.000 1.039 17 Y CA -0.507 57.449 58.100 -0.239 0.000 1.109 17 Y CB 1.362 39.596 38.460 -0.377 0.000 1.201 17 Y HN 0.451 nan 8.280 nan 0.000 0.458 18 K N 3.287 123.604 120.400 -0.138 0.000 2.259 18 K HA 0.443 4.764 4.320 0.002 0.000 0.252 18 K C -1.473 174.987 176.600 -0.233 0.000 0.936 18 K CA -0.769 55.498 56.287 -0.033 0.000 0.810 18 K CB 1.613 34.110 32.500 -0.004 0.000 1.143 18 K HN 0.410 nan 8.250 nan 0.000 0.427 19 F N 2.182 122.071 119.950 -0.102 0.000 2.422 19 F HA 0.453 4.981 4.527 0.002 0.000 0.333 19 F C 0.513 176.120 175.800 -0.322 0.000 1.095 19 F CA -0.931 56.940 58.000 -0.215 0.000 1.038 19 F CB 0.890 39.793 39.000 -0.162 0.000 1.156 19 F HN 0.100 nan 8.300 nan 0.000 0.483 20 I N 3.430 123.726 120.570 -0.456 0.000 2.509 20 I HA 0.379 4.550 4.170 0.002 0.000 0.293 20 I C -2.579 173.265 176.117 -0.456 0.000 1.020 20 I CA -3.107 57.874 61.300 -0.532 0.000 1.088 20 I CB 1.828 39.312 38.000 -0.859 0.000 1.267 20 I HN 0.230 nan 8.210 nan 0.000 0.430 21 P HA 0.244 nan 4.420 nan 0.000 0.275 21 P C -0.724 176.641 177.300 0.109 0.000 1.228 21 P CA 0.073 63.140 63.100 -0.056 0.000 0.786 21 P CB 0.382 32.103 31.700 0.036 0.000 0.927 22 F N 1.073 121.249 119.950 0.376 0.000 2.371 22 F HA 0.243 4.771 4.527 0.002 0.000 0.329 22 F C 1.380 177.379 175.800 0.332 0.000 1.107 22 F CA -0.420 57.799 58.000 0.365 0.000 1.137 22 F CB 0.541 39.744 39.000 0.339 0.000 1.214 22 F HN 0.175 nan 8.300 nan 0.000 0.536 23 N N 1.705 120.660 118.700 0.426 0.000 2.499 23 N HA 0.032 4.773 4.740 0.002 0.000 0.281 23 N C 0.658 176.254 175.510 0.144 0.000 1.098 23 N CA -0.241 52.968 53.050 0.265 0.000 0.979 23 N CB 1.017 39.625 38.487 0.203 0.000 1.121 23 N HN 0.591 nan 8.380 nan 0.000 0.466 24 N N 2.400 121.158 118.700 0.097 0.000 2.192 24 N HA -0.178 4.563 4.740 0.002 0.000 0.188 24 N C 1.363 176.818 175.510 -0.090 0.000 1.013 24 N CA 1.264 54.310 53.050 -0.007 0.000 0.863 24 N CB -0.339 38.176 38.487 0.047 0.000 0.990 24 N HN 0.517 nan 8.380 nan 0.000 0.430 25 L N -0.643 120.453 121.223 -0.211 0.000 2.141 25 L HA 0.028 4.369 4.340 0.002 0.000 0.209 25 L C 2.580 179.231 176.870 -0.365 0.000 1.094 25 L CA 1.051 55.592 54.840 -0.498 0.000 0.763 25 L CB -0.583 40.743 42.059 -1.221 0.000 0.908 25 L HN 0.366 nan 8.230 nan 0.000 0.437 26 A N 0.395 123.140 122.820 -0.125 0.000 1.930 26 A HA -0.150 4.171 4.320 0.002 0.000 0.217 26 A C 2.190 179.685 177.584 -0.147 0.000 1.175 26 A CA 1.328 53.393 52.037 0.047 0.000 0.627 26 A CB -0.514 18.570 19.000 0.140 0.000 0.815 26 A HN 0.353 nan 8.150 nan 0.000 0.443 27 I N -0.698 119.658 120.570 -0.357 0.000 2.202 27 I HA -0.233 3.938 4.170 0.002 0.000 0.242 27 I C 2.506 178.245 176.117 -0.629 0.000 1.091 27 I CA 1.703 62.568 61.300 -0.725 0.000 1.368 27 I CB -0.267 36.979 38.000 -1.257 0.000 1.058 27 I HN 0.321 nan 8.210 nan 0.000 0.410 28 K N 1.316 121.480 120.400 -0.394 0.000 2.103 28 K HA -0.210 4.111 4.320 0.002 0.000 0.207 28 K C 2.184 178.689 176.600 -0.158 0.000 1.048 28 K CA 1.521 57.700 56.287 -0.181 0.000 0.930 28 K CB -0.081 32.397 32.500 -0.038 0.000 0.716 28 K HN 0.321 nan 8.250 nan 0.000 0.444 29 A N 1.467 124.216 122.820 -0.118 0.000 1.873 29 A HA -0.185 4.136 4.320 0.002 0.000 0.215 29 A C 2.123 179.606 177.584 -0.168 0.000 1.186 29 A CA 1.529 53.549 52.037 -0.027 0.000 0.616 29 A CB -0.567 18.524 19.000 0.152 0.000 0.823 29 A HN 0.413 nan 8.150 nan 0.000 0.442 30 M N 0.054 119.469 119.600 -0.307 0.000 2.149 30 M HA -0.102 4.379 4.480 0.002 0.000 0.261 30 M C 1.881 177.896 176.300 -0.474 0.000 1.064 30 M CA 1.663 56.580 55.300 -0.639 0.000 1.102 30 M CB -0.869 31.392 32.600 -0.565 0.000 1.369 30 M HN 0.437 nan 8.290 nan 0.000 0.408 31 L N 0.077 121.087 121.223 -0.354 0.000 2.261 31 L HA -0.165 4.176 4.340 0.002 0.000 0.216 31 L C 1.948 178.712 176.870 -0.177 0.000 1.114 31 L CA 1.724 56.416 54.840 -0.246 0.000 0.777 31 L CB -0.934 41.003 42.059 -0.204 0.000 0.910 31 L HN 0.479 nan 8.230 nan 0.000 0.440 32 T N -3.355 111.096 114.554 -0.172 0.000 3.176 32 T HA 0.478 4.829 4.350 0.002 0.000 0.263 32 T C 0.384 175.009 174.700 -0.125 0.000 1.021 32 T CA -0.116 61.917 62.100 -0.111 0.000 0.905 32 T CB 0.134 68.966 68.868 -0.061 0.000 1.057 32 T HN 0.148 nan 8.240 nan 0.000 0.558 33 A N 1.377 124.062 122.820 -0.225 0.000 2.306 33 A HA 0.734 5.055 4.320 0.002 0.000 0.314 33 A C -0.043 177.457 177.584 -0.141 0.000 1.164 33 A CA -0.879 51.027 52.037 -0.217 0.000 0.822 33 A CB 0.960 19.610 19.000 -0.582 0.000 1.130 33 A HN 0.305 nan 8.150 nan 0.000 0.496 34 K N 2.182 122.553 120.400 -0.049 0.000 2.253 34 K HA 0.531 4.852 4.320 0.002 0.000 0.277 34 K C -1.250 175.354 176.600 0.008 0.000 1.053 34 K CA -0.029 56.243 56.287 -0.026 0.000 0.892 34 K CB 0.543 33.039 32.500 -0.007 0.000 1.102 34 K HN 0.351 nan 8.250 nan 0.000 0.469 35 V N 3.426 123.335 119.914 -0.007 0.000 2.769 35 V HA 0.250 4.371 4.120 0.002 0.000 0.312 35 V C -0.395 175.705 176.094 0.011 0.000 1.061 35 V CA -1.072 61.244 62.300 0.027 0.000 0.931 35 V CB 1.882 33.721 31.823 0.027 0.000 1.010 35 V HN 0.823 nan 8.190 nan 0.000 0.433 36 D N 2.038 122.452 120.400 0.022 0.000 2.414 36 D HA 0.114 4.755 4.640 0.002 0.000 0.242 36 D C 1.140 177.439 176.300 -0.001 0.000 1.129 36 D CA 0.238 54.243 54.000 0.009 0.000 0.885 36 D CB 0.888 41.697 40.800 0.014 0.000 1.198 36 D HN 0.462 nan 8.370 nan 0.000 0.437 37 K N 1.663 122.057 120.400 -0.010 0.000 2.360 37 K HA -0.130 4.191 4.320 0.002 0.000 0.201 37 K C 0.809 177.398 176.600 -0.019 0.000 1.046 37 K CA 0.932 57.207 56.287 -0.020 0.000 0.940 37 K CB 0.159 32.646 32.500 -0.021 0.000 0.748 37 K HN 0.386 nan 8.250 nan 0.000 0.465 38 K N 0.207 120.602 120.400 -0.008 0.000 2.410 38 K HA 0.024 4.345 4.320 0.002 0.000 0.200 38 K C 0.007 176.608 176.600 0.000 0.000 1.023 38 K CA 0.323 56.607 56.287 -0.006 0.000 1.149 38 K CB 0.576 33.076 32.500 0.000 0.000 0.859 38 K HN 0.109 nan 8.250 nan 0.000 0.514 39 D N 0.106 120.507 120.400 0.002 0.000 2.527 39 D HA 0.094 4.735 4.640 0.002 0.000 0.224 39 D C 1.374 177.676 176.300 0.004 0.000 1.217 39 D CA 0.002 54.012 54.000 0.017 0.000 0.819 39 D CB 0.613 41.438 40.800 0.041 0.000 1.061 39 D HN 0.018 nan 8.370 nan 0.000 0.515 40 M N 1.177 120.760 119.600 -0.029 0.000 2.279 40 M HA -0.114 4.367 4.480 0.002 0.000 0.264 40 M C 1.237 177.478 176.300 -0.097 0.000 1.062 40 M CA 1.514 56.775 55.300 -0.067 0.000 1.099 40 M CB -0.766 31.776 32.600 -0.096 0.000 1.394 40 M HN 0.069 nan 8.290 nan 0.000 0.426 41 D N -0.616 119.734 120.400 -0.083 0.000 2.327 41 D HA 0.035 4.676 4.640 0.002 0.000 0.205 41 D C 0.327 176.570 176.300 -0.094 0.000 0.989 41 D CA 0.275 54.218 54.000 -0.094 0.000 0.873 41 D CB -0.128 40.630 40.800 -0.069 0.000 0.955 41 D HN 0.190 nan 8.370 nan 0.000 0.515 42 K N -0.039 120.335 120.400 -0.043 0.000 2.202 42 K HA 0.243 4.564 4.320 0.002 0.000 0.264 42 K C -0.376 176.204 176.600 -0.033 0.000 1.010 42 K CA -0.591 55.692 56.287 -0.006 0.000 0.940 42 K CB 0.594 33.134 32.500 0.068 0.000 0.983 42 K HN -0.064 nan 8.250 nan 0.000 0.475 43 F N 1.553 121.585 119.950 0.136 0.000 2.529 43 F HA 0.031 4.559 4.527 0.002 0.000 0.365 43 F C 0.501 176.357 175.800 0.093 0.000 1.102 43 F CA -0.047 58.035 58.000 0.138 0.000 1.271 43 F CB 0.194 39.273 39.000 0.131 0.000 1.120 43 F HN 0.371 nan 8.300 nan 0.000 0.579 44 Y N 2.503 122.873 120.300 0.117 0.000 2.310 44 Y HA 0.251 4.802 4.550 0.002 0.000 0.326 44 Y C -0.403 175.511 175.900 0.023 0.000 1.151 44 Y CA -0.960 57.160 58.100 0.032 0.000 1.195 44 Y CB 0.952 39.390 38.460 -0.036 0.000 1.210 44 Y HN 0.541 nan 8.280 nan 0.000 0.483 45 D N 2.470 122.444 120.400 -0.710 0.000 2.392 45 D HA 0.161 4.802 4.640 0.002 0.000 0.228 45 D C 0.201 176.212 176.300 -0.482 0.000 1.074 45 D CA -0.240 53.503 54.000 -0.428 0.000 0.838 45 D CB 1.156 41.776 40.800 -0.299 0.000 1.067 45 D HN 0.524 nan 8.370 nan 0.000 0.511 46 S N 3.279 118.931 115.700 -0.081 0.000 2.603 46 S HA 0.056 4.527 4.470 0.002 0.000 0.220 46 S C 1.734 176.333 174.600 -0.002 0.000 0.967 46 S CA 0.189 58.451 58.200 0.102 0.000 0.920 46 S CB -0.627 62.730 63.200 0.261 0.000 0.773 46 S HN 0.739 nan 8.310 nan 0.000 0.529 47 I N -0.824 119.702 120.570 -0.073 0.000 4.270 47 I HA -0.349 3.823 4.170 0.002 0.000 0.084 47 I C 1.192 177.237 176.117 -0.120 0.000 0.554 47 I CA 1.704 62.951 61.300 -0.088 0.000 1.128 47 I CB -1.464 36.488 38.000 -0.079 0.000 1.004 47 I HN 0.336 nan 8.210 nan 0.000 0.177 48 I N -0.443 120.009 120.570 -0.197 0.000 2.867 48 I HA -0.050 4.121 4.170 0.002 0.000 0.265 48 I C 1.598 177.400 176.117 -0.524 0.000 1.162 48 I CA 1.815 62.855 61.300 -0.434 0.000 1.471 48 I CB -0.628 36.943 38.000 -0.716 0.000 1.123 48 I HN 0.337 nan 8.210 nan 0.000 0.440 49 Y N 0.938 121.256 120.300 0.029 0.000 2.696 49 Y HA 0.555 5.106 4.550 0.002 0.000 0.260 49 Y C 1.368 177.303 175.900 0.057 0.000 1.165 49 Y CA 0.033 58.161 58.100 0.046 0.000 1.189 49 Y CB 0.101 38.592 38.460 0.051 0.000 1.180 49 Y HN 0.212 nan 8.280 nan 0.000 0.538 50 G N 0.804 109.674 108.800 0.117 0.000 2.632 50 G HA2 -0.238 3.723 3.960 0.002 0.000 0.224 50 G HA3 -0.238 3.723 3.960 0.002 0.000 0.224 50 G C -0.596 174.332 174.900 0.046 0.000 1.341 50 G CA -0.820 44.328 45.100 0.080 0.000 0.880 50 G HN 0.010 nan 8.290 nan 0.000 0.566 51 I N 1.523 122.056 120.570 -0.062 0.000 2.638 51 I HA 0.557 4.728 4.170 0.002 0.000 0.286 51 I C 1.201 177.411 176.117 0.155 0.000 1.088 51 I CA 0.611 61.823 61.300 -0.146 0.000 1.397 51 I CB 0.494 37.998 38.000 -0.827 0.000 1.414 51 I HN 1.324 nan 8.210 nan 0.000 0.566 52 A N 7.956 130.846 122.820 0.117 0.000 2.479 52 A HA 0.858 5.179 4.320 0.002 0.000 0.296 52 A C -2.594 174.775 177.584 -0.358 0.000 1.121 52 A CA -1.514 50.388 52.037 -0.224 0.000 0.743 52 A CB 1.734 20.660 19.000 -0.123 0.000 1.323 52 A HN 0.509 nan 8.150 nan 0.000 0.415 53 P HA 0.228 nan 4.420 nan 0.000 0.271 53 P C -2.696 174.548 177.300 -0.093 0.000 1.233 53 P CA -0.965 61.852 63.100 -0.473 0.000 0.789 53 P CB -0.686 30.704 31.700 -0.517 0.000 0.951 54 P HA 0.118 nan 4.420 nan 0.000 0.268 54 P C -1.904 175.457 177.300 0.101 0.000 1.205 54 P CA -0.955 62.186 63.100 0.069 0.000 0.771 54 P CB -0.718 31.053 31.700 0.118 0.000 0.858 55 P HA -0.209 nan 4.420 nan 0.000 0.219 55 P C 1.325 178.566 177.300 -0.097 0.000 1.146 55 P CA 1.323 64.374 63.100 -0.082 0.000 0.808 55 P CB -0.347 31.292 31.700 -0.102 0.000 0.779 56 Q N -1.257 118.432 119.800 -0.185 0.000 2.500 56 Q HA -0.090 4.251 4.340 0.002 0.000 0.213 56 Q C 0.641 176.371 176.000 -0.449 0.000 0.974 56 Q CA 1.095 56.691 55.803 -0.344 0.000 0.918 56 Q CB -0.822 27.626 28.738 -0.484 0.000 0.980 56 Q HN 0.258 nan 8.270 nan 0.000 0.505 57 F N 0.461 120.378 119.950 -0.054 0.000 2.639 57 F HA 0.339 4.867 4.527 0.002 0.000 0.302 57 F C 1.519 177.313 175.800 -0.010 0.000 1.097 57 F CA -0.535 57.437 58.000 -0.046 0.000 1.294 57 F CB 0.492 39.477 39.000 -0.025 0.000 1.027 57 F HN -0.068 nan 8.300 nan 0.000 0.550 58 K N 0.542 121.015 120.400 0.120 0.000 2.113 58 K HA -0.269 4.052 4.320 0.002 0.000 0.208 58 K C 2.101 178.756 176.600 0.092 0.000 1.047 58 K CA 1.420 57.781 56.287 0.122 0.000 0.928 58 K CB -0.095 32.406 32.500 0.003 0.000 0.716 58 K HN 0.010 nan 8.250 nan 0.000 0.446 59 K N 1.438 121.848 120.400 0.016 0.000 2.160 59 K HA -0.145 4.176 4.320 0.002 0.000 0.206 59 K C 1.724 178.291 176.600 -0.055 0.000 1.047 59 K CA 1.379 57.658 56.287 -0.012 0.000 0.930 59 K CB 0.019 32.505 32.500 -0.025 0.000 0.720 59 K HN 0.010 nan 8.250 nan 0.000 0.450 60 R N -0.375 120.023 120.500 -0.170 0.000 2.237 60 R HA -0.043 4.298 4.340 0.002 0.000 0.219 60 R C 0.173 176.198 176.300 -0.458 0.000 1.080 60 R CA 0.640 56.522 56.100 -0.363 0.000 0.995 60 R CB -0.336 29.614 30.300 -0.583 0.000 0.875 60 R HN 0.283 nan 8.270 nan 0.000 0.462 61 Y N 0.712 121.008 120.300 -0.007 0.000 2.387 61 Y HA 0.285 4.836 4.550 0.002 0.000 0.336 61 Y C 0.489 176.474 175.900 0.142 0.000 1.067 61 Y CA -1.256 56.882 58.100 0.063 0.000 1.114 61 Y CB 0.785 39.103 38.460 -0.237 0.000 1.208 61 Y HN -0.210 nan 8.280 nan 0.000 0.458 62 N N 1.700 120.622 118.700 0.370 0.000 2.514 62 N HA 0.272 5.013 4.740 0.002 0.000 0.277 62 N C -0.075 175.567 175.510 0.221 0.000 1.126 62 N CA -0.087 53.084 53.050 0.202 0.000 0.978 62 N CB 1.277 39.819 38.487 0.093 0.000 1.106 62 N HN 0.815 nan 8.380 nan 0.000 0.461 63 T N -1.639 112.990 114.554 0.125 0.000 2.742 63 T HA 0.362 4.713 4.350 0.002 0.000 0.282 63 T C 0.974 175.697 174.700 0.039 0.000 1.025 63 T CA -0.747 61.407 62.100 0.090 0.000 1.020 63 T CB 0.986 69.899 68.868 0.074 0.000 1.317 63 T HN 0.134 nan 8.240 nan 0.000 0.538 64 N N 0.948 119.661 118.700 0.021 0.000 2.223 64 N HA -0.069 4.672 4.740 0.002 0.000 0.185 64 N C 0.611 176.127 175.510 0.010 0.000 1.016 64 N CA 1.075 54.130 53.050 0.008 0.000 0.863 64 N CB -0.302 38.186 38.487 0.002 0.000 0.983 64 N HN 0.605 nan 8.380 nan 0.000 0.429 65 D N 0.086 120.494 120.400 0.014 0.000 2.370 65 D HA 0.075 4.716 4.640 0.002 0.000 0.230 65 D C -0.253 176.056 176.300 0.015 0.000 1.143 65 D CA 0.154 54.160 54.000 0.011 0.000 0.834 65 D CB -0.205 40.599 40.800 0.006 0.000 0.944 65 D HN 0.311 nan 8.370 nan 0.000 0.504 66 N N -0.201 118.512 118.700 0.022 0.000 2.635 66 N HA -0.021 4.720 4.740 0.002 0.000 0.260 66 N C -0.484 175.043 175.510 0.028 0.000 1.078 66 N CA -0.115 52.950 53.050 0.025 0.000 1.012 66 N CB 1.229 39.737 38.487 0.035 0.000 1.677 66 N HN -0.115 nan 8.380 nan 0.000 0.514 67 S N 2.013 117.724 115.700 0.019 0.000 2.819 67 S HA 0.175 4.646 4.470 0.002 0.000 0.249 67 S C 0.890 175.497 174.600 0.012 0.000 1.030 67 S CA -0.342 57.867 58.200 0.016 0.000 1.052 67 S CB 0.349 63.554 63.200 0.008 0.000 1.017 67 S HN 0.574 nan 8.310 nan 0.000 0.576 68 R N 1.745 122.252 120.500 0.012 0.000 2.359 68 R HA 0.471 4.812 4.340 0.002 0.000 0.231 68 R C 0.929 177.230 176.300 0.002 0.000 0.913 68 R CA 0.475 56.577 56.100 0.003 0.000 1.075 68 R CB -0.374 29.927 30.300 0.001 0.000 1.087 68 R HN 0.517 nan 8.270 nan 0.000 0.515 69 G N -0.506 108.304 108.800 0.017 0.000 3.099 69 G HA2 0.440 4.401 3.960 0.002 0.000 0.151 69 G HA3 0.440 4.401 3.960 0.002 0.000 0.151 69 G C -0.369 174.557 174.900 0.043 0.000 1.265 69 G CA -0.324 44.783 45.100 0.012 0.000 0.981 69 G HN 0.295 nan 8.290 nan 0.000 0.601 70 M N -1.186 118.468 119.600 0.090 0.000 2.716 70 M HA 0.559 5.040 4.480 0.002 0.000 0.307 70 M C -1.349 175.065 176.300 0.191 0.000 1.223 70 M CA -1.005 54.386 55.300 0.150 0.000 0.871 70 M CB 2.293 35.014 32.600 0.201 0.000 1.739 70 M HN 0.133 nan 8.290 nan 0.000 0.475 71 N N 2.649 121.425 118.700 0.126 0.000 3.188 71 N HA 0.184 4.925 4.740 0.002 0.000 0.279 71 N C 0.141 175.624 175.510 -0.045 0.000 1.213 71 N CA -0.183 52.851 53.050 -0.027 0.000 1.138 71 N CB -0.359 38.114 38.487 -0.022 0.000 1.417 71 N HN 0.789 nan 8.380 nan 0.000 0.526 72 F N 0.044 119.965 119.950 -0.047 0.000 2.494 72 F HA 0.033 4.561 4.527 0.002 0.000 0.298 72 F C 0.891 176.486 175.800 -0.342 0.000 1.106 72 F CA 0.539 58.301 58.000 -0.397 0.000 1.452 72 F CB -0.147 38.421 39.000 -0.720 0.000 1.085 72 F HN 0.091 nan 8.300 nan 0.000 0.569 73 E N 1.451 121.252 120.200 -0.665 0.000 2.311 73 E HA 0.101 4.452 4.350 0.002 0.000 0.198 73 E C 0.074 176.587 176.600 -0.145 0.000 1.115 73 E CA -0.026 56.142 56.400 -0.386 0.000 1.140 73 E CB -0.026 29.364 29.700 -0.517 0.000 1.204 73 E HN 0.488 nan 8.360 nan 0.000 0.446 74 T N -2.848 111.696 114.554 -0.016 0.000 2.932 74 T HA 0.327 4.678 4.350 0.002 0.000 0.289 74 T C 1.435 176.216 174.700 0.136 0.000 1.039 74 T CA -0.894 61.237 62.100 0.051 0.000 1.024 74 T CB 1.268 70.178 68.868 0.071 0.000 1.090 74 T HN 0.147 nan 8.240 nan 0.000 0.496 75 I N -0.293 120.339 120.570 0.104 0.000 2.286 75 I HA -0.090 4.081 4.170 0.002 0.000 0.248 75 I C 2.429 178.636 176.117 0.149 0.000 1.115 75 I CA 1.448 62.820 61.300 0.120 0.000 1.392 75 I CB -0.728 37.318 38.000 0.077 0.000 1.065 75 I HN 0.589 nan 8.210 nan 0.000 0.418 76 M N 1.709 121.386 119.600 0.129 0.000 2.103 76 M HA -0.278 4.203 4.480 0.002 0.000 0.255 76 M C 2.115 178.523 176.300 0.180 0.000 1.074 76 M CA 2.154 57.523 55.300 0.115 0.000 1.090 76 M CB -0.873 31.782 32.600 0.092 0.000 1.325 76 M HN 0.450 nan 8.290 nan 0.000 0.403 77 F N 0.082 120.124 119.950 0.152 0.000 2.065 77 F HA -0.282 4.245 4.527 0.002 0.000 0.298 77 F C 2.020 177.976 175.800 0.261 0.000 1.112 77 F CA 2.518 60.678 58.000 0.268 0.000 1.212 77 F CB -1.058 38.109 39.000 0.278 0.000 0.975 77 F HN 0.201 nan 8.300 nan 0.000 0.476 78 T N 0.914 115.663 114.554 0.324 0.000 2.652 78 T HA -0.244 4.107 4.350 0.002 0.000 0.267 78 T C 1.912 176.627 174.700 0.025 0.000 1.039 78 T CA 2.043 64.251 62.100 0.181 0.000 1.153 78 T CB -0.336 68.656 68.868 0.208 0.000 0.863 78 T HN 0.285 nan 8.240 nan 0.000 0.428 79 K N 0.444 120.862 120.400 0.029 0.000 2.032 79 K HA -0.069 4.252 4.320 0.002 0.000 0.209 79 K C 2.354 178.901 176.600 -0.089 0.000 1.048 79 K CA 1.130 57.405 56.287 -0.020 0.000 0.927 79 K CB -0.582 31.915 32.500 -0.005 0.000 0.712 79 K HN 0.145 nan 8.250 nan 0.000 0.441 80 V N 1.333 121.172 119.914 -0.125 0.000 2.407 80 V HA -0.247 3.874 4.120 0.002 0.000 0.248 80 V C 2.334 178.214 176.094 -0.357 0.000 1.055 80 V CA 1.990 64.139 62.300 -0.251 0.000 1.049 80 V CB -0.576 31.076 31.823 -0.286 0.000 0.662 80 V HN 0.380 nan 8.190 nan 0.000 0.455 81 A N -0.755 121.888 122.820 -0.296 0.000 1.898 81 A HA -0.192 4.129 4.320 0.002 0.000 0.216 81 A C 2.239 179.730 177.584 -0.153 0.000 1.181 81 A CA 1.934 53.843 52.037 -0.215 0.000 0.620 81 A CB -0.405 18.500 19.000 -0.159 0.000 0.819 81 A HN 0.476 nan 8.150 nan 0.000 0.442 82 M N -1.308 118.223 119.600 -0.116 0.000 2.086 82 M HA -0.116 4.365 4.480 0.002 0.000 0.261 82 M C 2.263 178.495 176.300 -0.113 0.000 1.067 82 M CA 1.493 56.741 55.300 -0.088 0.000 1.116 82 M CB -0.541 32.026 32.600 -0.056 0.000 1.348 82 M HN 0.468 nan 8.290 nan 0.000 0.407 83 L N 1.075 122.216 121.223 -0.137 0.000 1.990 83 L HA -0.232 4.109 4.340 0.002 0.000 0.213 83 L C 2.213 178.983 176.870 -0.168 0.000 1.072 83 L CA 1.916 56.670 54.840 -0.143 0.000 0.755 83 L CB -0.452 41.514 42.059 -0.155 0.000 0.889 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 I N -1.589 118.847 120.570 -0.223 0.000 2.163 84 I HA -0.405 3.766 4.170 0.002 0.000 0.243 84 I C 2.558 178.551 176.117 -0.207 0.000 1.085 84 I CA 1.531 62.685 61.300 -0.243 0.000 1.347 84 I CB -0.658 37.163 38.000 -0.300 0.000 1.044 84 I HN 0.405 nan 8.210 nan 0.000 0.408 85 C N 0.407 119.614 119.300 -0.155 0.000 2.413 85 C HA -0.194 4.267 4.460 0.002 0.000 0.276 85 C C 2.811 177.753 174.990 -0.079 0.000 1.248 85 C CA 1.225 60.185 59.018 -0.097 0.000 1.742 85 C CB -1.063 26.644 27.740 -0.055 0.000 2.017 85 C HN 0.542 nan 8.230 nan 0.000 0.481 86 E N 0.718 120.867 120.200 -0.085 0.000 2.209 86 E HA -0.177 4.174 4.350 0.002 0.000 0.196 86 E C 2.051 178.606 176.600 -0.076 0.000 0.993 86 E CA 1.317 57.676 56.400 -0.069 0.000 0.819 86 E CB -0.083 29.573 29.700 -0.074 0.000 0.745 86 E HN 0.644 nan 8.360 nan 0.000 0.477 87 A N 0.523 123.278 122.820 -0.109 0.000 1.903 87 A HA 0.014 4.335 4.320 0.002 0.000 0.213 87 A C 2.111 179.617 177.584 -0.129 0.000 1.185 87 A CA 0.449 52.418 52.037 -0.113 0.000 0.628 87 A CB -0.399 18.520 19.000 -0.136 0.000 0.830 87 A HN 0.270 nan 8.150 nan 0.000 0.446 88 L N 0.066 121.166 121.223 -0.204 0.000 2.131 88 L HA -0.171 4.170 4.340 0.002 0.000 0.210 88 L C 1.971 178.802 176.870 -0.066 0.000 1.092 88 L CA 0.988 55.652 54.840 -0.294 0.000 0.759 88 L CB -0.613 40.970 42.059 -0.793 0.000 0.903 88 L HN 0.347 nan 8.230 nan 0.000 0.435 89 N N -0.214 118.496 118.700 0.017 0.000 2.309 89 N HA -0.131 4.610 4.740 0.002 0.000 0.182 89 N C 2.035 177.571 175.510 0.044 0.000 1.018 89 N CA 1.491 54.596 53.050 0.091 0.000 0.876 89 N CB -0.180 38.344 38.487 0.061 0.000 0.972 89 N HN 0.344 nan 8.380 nan 0.000 0.434 90 S N -0.254 115.447 115.700 0.002 0.000 2.522 90 S HA 0.090 4.561 4.470 0.002 0.000 0.227 90 S C 1.795 176.397 174.600 0.003 0.000 0.986 90 S CA 0.270 58.468 58.200 -0.004 0.000 0.929 90 S CB -0.252 62.934 63.200 -0.023 0.000 0.769 90 S HN 0.215 nan 8.310 nan 0.000 0.529 91 L N 0.079 121.308 121.223 0.009 0.000 2.249 91 L HA 0.255 4.596 4.340 0.002 0.000 0.207 91 L C 0.275 177.177 176.870 0.053 0.000 1.090 91 L CA 0.110 54.961 54.840 0.017 0.000 0.802 91 L CB -0.544 41.513 42.059 -0.004 0.000 0.947 91 L HN 0.218 nan 8.230 nan 0.000 0.453 92 K N 0.985 121.440 120.400 0.091 0.000 4.868 92 K HA -0.123 4.198 4.320 0.002 0.000 0.324 92 K C -0.703 175.976 176.600 0.132 0.000 0.971 92 K CA -0.223 56.128 56.287 0.107 0.000 1.034 92 K CB -1.440 31.095 32.500 0.059 0.000 1.672 92 K HN 0.017 nan 8.250 nan 0.000 0.426 93 V N 1.322 121.367 119.914 0.218 0.000 2.785 93 V HA 0.283 4.404 4.120 0.002 0.000 0.300 93 V C 1.235 177.475 176.094 0.242 0.000 1.062 93 V CA -0.021 62.408 62.300 0.215 0.000 1.029 93 V CB 1.677 33.676 31.823 0.294 0.000 1.024 93 V HN 0.703 nan 8.190 nan 0.000 0.477 94 T N 0.040 114.700 114.554 0.177 0.000 2.944 94 T HA 0.263 4.614 4.350 0.002 0.000 0.284 94 T C 0.681 175.489 174.700 0.179 0.000 1.010 94 T CA -0.443 61.775 62.100 0.196 0.000 1.025 94 T CB 1.388 70.323 68.868 0.113 0.000 1.079 94 T HN 0.632 nan 8.240 nan 0.000 0.516 95 Q N 0.080 120.041 119.800 0.268 0.000 2.443 95 Q HA -0.077 4.264 4.340 0.002 0.000 0.213 95 Q C 1.886 177.924 176.000 0.063 0.000 0.982 95 Q CA 1.289 57.220 55.803 0.213 0.000 0.894 95 Q CB -0.527 28.366 28.738 0.258 0.000 0.947 95 Q HN 0.875 nan 8.270 nan 0.000 0.480 96 A N -0.076 122.779 122.820 0.059 0.000 2.044 96 A HA 0.022 4.343 4.320 0.002 0.000 0.213 96 A C 1.432 179.031 177.584 0.024 0.000 1.169 96 A CA 0.446 52.506 52.037 0.038 0.000 0.724 96 A CB 0.162 19.186 19.000 0.040 0.000 0.840 96 A HN 0.359 nan 8.150 nan 0.000 0.463 97 N N -0.140 118.574 118.700 0.024 0.000 2.414 97 N HA 0.007 4.748 4.740 0.002 0.000 0.177 97 N C 1.651 177.173 175.510 0.019 0.000 1.062 97 N CA 0.981 54.045 53.050 0.025 0.000 0.890 97 N CB -0.056 38.453 38.487 0.037 0.000 1.070 97 N HN 0.148 nan 8.380 nan 0.000 0.454 98 V N 2.365 122.262 119.914 -0.027 0.000 2.233 98 V HA -0.364 3.757 4.120 0.002 0.000 0.256 98 V C 2.757 178.880 176.094 0.049 0.000 1.069 98 V CA 2.643 64.917 62.300 -0.044 0.000 1.054 98 V CB -1.189 30.376 31.823 -0.429 0.000 0.664 98 V HN 0.480 nan 8.190 nan 0.000 0.453 99 S N -0.110 115.608 115.700 0.030 0.000 2.368 99 S HA -0.303 4.168 4.470 0.002 0.000 0.225 99 S C 1.896 176.544 174.600 0.081 0.000 1.030 99 S CA 2.011 60.261 58.200 0.084 0.000 0.999 99 S CB -1.044 62.199 63.200 0.072 0.000 0.844 99 S HN 0.742 nan 8.310 nan 0.000 0.459 100 N N 1.018 119.750 118.700 0.053 0.000 2.104 100 N HA -0.126 4.615 4.740 0.002 0.000 0.190 100 N C 1.697 177.230 175.510 0.038 0.000 1.024 100 N CA 1.722 54.797 53.050 0.042 0.000 0.853 100 N CB -0.222 38.282 38.487 0.028 0.000 1.008 100 N HN 0.402 nan 8.380 nan 0.000 0.424 101 V N 1.804 121.739 119.914 0.035 0.000 2.270 101 V HA -0.199 3.923 4.120 0.002 0.000 0.245 101 V C 2.429 178.529 176.094 0.010 0.000 1.043 101 V CA 1.278 63.578 62.300 0.001 0.000 1.014 101 V CB -0.546 31.261 31.823 -0.027 0.000 0.645 101 V HN 0.328 nan 8.190 nan 0.000 0.447 102 L N 1.113 122.382 121.223 0.076 0.000 2.275 102 L HA -0.099 4.242 4.340 0.002 0.000 0.215 102 L C 2.408 179.338 176.870 0.101 0.000 1.119 102 L CA 1.574 56.481 54.840 0.113 0.000 0.790 102 L CB -0.600 41.602 42.059 0.237 0.000 0.919 102 L HN 0.557 nan 8.230 nan 0.000 0.443 103 S N -0.737 115.025 115.700 0.103 0.000 2.603 103 S HA -0.050 4.421 4.470 0.002 0.000 0.220 103 S C 1.002 175.654 174.600 0.085 0.000 0.967 103 S CA -0.345 57.926 58.200 0.119 0.000 0.920 103 S CB -0.254 63.015 63.200 0.115 0.000 0.773 103 S HN 0.239 nan 8.310 nan 0.000 0.529 104 R N 1.960 122.491 120.500 0.052 0.000 2.401 104 R HA 0.369 4.710 4.340 0.002 0.000 0.299 104 R C -0.913 175.409 176.300 0.038 0.000 1.064 104 R CA -0.152 55.967 56.100 0.031 0.000 1.000 104 R CB 0.368 30.667 30.300 -0.001 0.000 0.973 104 R HN 0.138 nan 8.270 nan 0.000 0.438 105 V N 6.700 126.641 119.914 0.044 0.000 2.461 105 V HA 0.326 4.447 4.120 0.002 0.000 0.275 105 V C 0.181 176.292 176.094 0.029 0.000 1.047 105 V CA -0.360 61.971 62.300 0.051 0.000 0.955 105 V CB 0.950 32.808 31.823 0.059 0.000 0.988 105 V HN 0.686 nan 8.190 nan 0.000 0.471 106 V N 1.794 121.723 119.914 0.026 0.000 3.074 106 V HA 0.730 4.851 4.120 0.002 0.000 0.314 106 V C 0.046 176.146 176.094 0.009 0.000 1.117 106 V CA -0.783 61.511 62.300 -0.011 0.000 1.014 106 V CB 2.096 33.876 31.823 -0.072 0.000 1.057 106 V HN 0.741 nan 8.190 nan 0.000 0.438 107 S N 1.023 116.722 115.700 -0.001 0.000 2.422 107 S HA 0.401 4.872 4.470 0.002 0.000 0.283 107 S C 0.896 175.514 174.600 0.030 0.000 1.163 107 S CA -0.531 57.688 58.200 0.032 0.000 1.054 107 S CB -0.395 62.860 63.200 0.093 0.000 0.967 107 S HN 0.639 nan 8.310 nan 0.000 0.499 108 I N 5.166 125.757 120.570 0.036 0.000 2.315 108 I HA -0.154 4.018 4.170 0.002 0.000 0.248 108 I C 2.605 178.766 176.117 0.074 0.000 1.117 108 I CA 0.941 62.273 61.300 0.053 0.000 1.404 108 I CB -0.234 37.856 38.000 0.150 0.000 1.071 108 I HN 0.649 nan 8.210 nan 0.000 0.419 109 R N -0.247 120.280 120.500 0.046 0.000 2.120 109 R HA -0.217 4.124 4.340 0.002 0.000 0.234 109 R C 2.219 178.698 176.300 0.299 0.000 1.123 109 R CA 1.586 57.773 56.100 0.144 0.000 0.975 109 R CB -0.733 29.275 30.300 -0.486 0.000 0.866 109 R HN 0.527 nan 8.270 nan 0.000 0.446 110 H N 0.829 119.950 119.070 0.086 0.000 2.357 110 H HA -0.011 4.546 4.556 0.002 0.000 0.301 110 H C 2.083 177.416 175.328 0.009 0.000 1.082 110 H CA 1.281 57.376 56.048 0.078 0.000 1.342 110 H CB 0.109 29.887 29.762 0.026 0.000 1.389 110 H HN 0.049 nan 8.280 nan 0.000 0.511 111 L N 0.199 121.511 121.223 0.149 0.000 2.093 111 L HA -0.135 4.206 4.340 0.002 0.000 0.208 111 L C 2.547 179.399 176.870 -0.030 0.000 1.085 111 L CA 1.521 56.360 54.840 -0.002 0.000 0.755 111 L CB -0.385 41.575 42.059 -0.165 0.000 0.904 111 L HN 0.459 nan 8.230 nan 0.000 0.435 112 E N 0.829 121.011 120.200 -0.031 0.000 2.072 112 E HA -0.222 4.129 4.350 0.002 0.000 0.191 112 E C 1.880 178.403 176.600 -0.128 0.000 0.985 112 E CA 1.420 57.737 56.400 -0.138 0.000 0.801 112 E CB 0.016 29.519 29.700 -0.330 0.000 0.750 112 E HN 0.472 nan 8.360 nan 0.000 0.452 113 N N -0.159 118.524 118.700 -0.028 0.000 2.205 113 N HA -0.145 4.596 4.740 0.002 0.000 0.186 113 N C 1.823 177.319 175.510 -0.024 0.000 1.015 113 N CA 0.822 53.875 53.050 0.004 0.000 0.862 113 N CB -0.008 38.509 38.487 0.050 0.000 0.986 113 N HN 0.186 nan 8.380 nan 0.000 0.429 114 L N 0.246 121.467 121.223 -0.003 0.000 2.141 114 L HA -0.101 4.240 4.340 0.002 0.000 0.209 114 L C 2.097 178.959 176.870 -0.014 0.000 1.094 114 L CA 0.595 55.433 54.840 -0.003 0.000 0.763 114 L CB -0.259 41.815 42.059 0.025 0.000 0.908 114 L HN 0.076 nan 8.230 nan 0.000 0.437 115 V N 0.239 120.134 119.914 -0.031 0.000 2.427 115 V HA -0.272 3.849 4.120 0.002 0.000 0.248 115 V C 2.298 178.388 176.094 -0.006 0.000 1.051 115 V CA 1.640 63.922 62.300 -0.030 0.000 1.048 115 V CB -0.250 31.544 31.823 -0.049 0.000 0.666 115 V HN 0.330 nan 8.190 nan 0.000 0.456 116 I N -0.583 119.979 120.570 -0.014 0.000 2.361 116 I HA -0.227 3.944 4.170 0.002 0.000 0.251 116 I C 2.725 178.863 176.117 0.036 0.000 1.133 116 I CA 1.442 62.747 61.300 0.008 0.000 1.413 116 I CB -0.374 37.627 38.000 0.002 0.000 1.073 116 I HN 0.257 nan 8.210 nan 0.000 0.424 117 R N 0.800 121.319 120.500 0.032 0.000 2.057 117 R HA -0.143 4.198 4.340 0.002 0.000 0.229 117 R C 2.353 178.707 176.300 0.091 0.000 1.136 117 R CA 1.150 57.285 56.100 0.058 0.000 0.952 117 R CB -0.377 29.947 30.300 0.039 0.000 0.848 117 R HN 0.253 nan 8.270 nan 0.000 0.430 118 K N 1.690 122.130 120.400 0.066 0.000 2.044 118 K HA -0.208 4.113 4.320 0.002 0.000 0.210 118 K C 1.407 178.110 176.600 0.171 0.000 1.049 118 K CA 1.913 58.242 56.287 0.070 0.000 0.927 118 K CB -0.002 32.498 32.500 -0.001 0.000 0.713 118 K HN 0.227 nan 8.250 nan 0.000 0.443 119 E N 0.412 120.703 120.200 0.152 0.000 2.482 119 E HA -0.079 4.272 4.350 0.002 0.000 0.196 119 E C 0.001 176.749 176.600 0.247 0.000 1.047 119 E CA -0.126 56.412 56.400 0.230 0.000 0.869 119 E CB -0.084 29.683 29.700 0.112 0.000 0.836 119 E HN 0.221 nan 8.360 nan 0.000 0.520 120 N N 1.826 120.617 118.700 0.152 0.000 2.420 120 N HA 0.035 4.776 4.740 0.002 0.000 0.249 120 N C -1.696 173.633 175.510 -0.302 0.000 1.033 120 N CA -2.327 50.700 53.050 -0.038 0.000 0.944 120 N CB 1.168 39.658 38.487 0.005 0.000 1.113 120 N HN -0.187 nan 8.380 nan 0.000 0.502 121 P HA -0.168 nan 4.420 nan 0.000 0.221 121 P C 0.538 177.618 177.300 -0.365 0.000 1.145 121 P CA 1.316 63.637 63.100 -1.299 0.000 0.795 121 P CB 0.547 31.646 31.700 -1.003 0.000 0.775 122 Q N -0.747 118.952 119.800 -0.169 0.000 2.212 122 Q HA -0.015 4.326 4.340 0.002 0.000 0.199 122 Q C 1.106 177.146 176.000 0.066 0.000 0.950 122 Q CA 0.253 56.044 55.803 -0.019 0.000 0.863 122 Q CB -0.122 28.602 28.738 -0.023 0.000 0.944 122 Q HN 0.286 nan 8.270 nan 0.000 0.465 123 D N 0.670 121.111 120.400 0.069 0.000 2.424 123 D HA -0.035 4.606 4.640 0.002 0.000 0.244 123 D C 0.747 177.181 176.300 0.223 0.000 1.134 123 D CA 0.080 54.160 54.000 0.133 0.000 0.881 123 D CB 1.097 41.971 40.800 0.123 0.000 1.191 123 D HN 0.096 nan 8.370 nan 0.000 0.445 124 I N 4.084 124.776 120.570 0.204 0.000 2.361 124 I HA -0.267 3.904 4.170 0.002 0.000 0.251 124 I C 1.989 178.241 176.117 0.225 0.000 1.133 124 I CA 0.827 62.269 61.300 0.237 0.000 1.413 124 I CB 0.192 38.280 38.000 0.148 0.000 1.073 124 I HN 0.497 nan 8.210 nan 0.000 0.424 125 L N -0.241 121.079 121.223 0.161 0.000 2.187 125 L HA -0.248 4.093 4.340 0.002 0.000 0.213 125 L C 2.391 179.310 176.870 0.082 0.000 1.100 125 L CA 1.288 56.190 54.840 0.103 0.000 0.765 125 L CB -0.770 41.332 42.059 0.072 0.000 0.904 125 L HN 0.333 nan 8.230 nan 0.000 0.437 126 F N -0.357 119.552 119.950 -0.067 0.000 2.365 126 F HA -0.185 4.343 4.527 0.002 0.000 0.300 126 F C 2.412 177.988 175.800 -0.373 0.000 1.090 126 F CA 1.362 59.224 58.000 -0.231 0.000 1.408 126 F CB 0.018 38.825 39.000 -0.321 0.000 1.060 126 F HN 0.172 nan 8.300 nan 0.000 0.534 127 H N -2.471 116.709 119.070 0.182 0.000 2.545 127 H HA 0.208 4.765 4.556 0.002 0.000 0.283 127 H C 0.878 176.222 175.328 0.027 0.000 0.997 127 H CA 0.675 56.787 56.048 0.107 0.000 1.269 127 H CB -0.049 29.808 29.762 0.158 0.000 1.451 127 H HN 0.051 nan 8.280 nan 0.000 0.508 128 S N 1.803 117.587 115.700 0.139 0.000 2.464 128 S HA 0.137 4.608 4.470 0.002 0.000 0.313 128 S C 1.187 175.798 174.600 0.018 0.000 1.078 128 S CA -0.517 57.725 58.200 0.071 0.000 1.096 128 S CB 0.730 63.974 63.200 0.073 0.000 1.032 128 S HN 0.069 nan 8.310 nan 0.000 0.498 129 K N 3.446 123.841 120.400 -0.009 0.000 2.211 129 K HA -0.081 4.240 4.320 0.002 0.000 0.204 129 K C 1.508 178.096 176.600 -0.021 0.000 1.047 129 K CA 1.655 57.922 56.287 -0.034 0.000 0.935 129 K CB -0.096 32.379 32.500 -0.042 0.000 0.728 129 K HN 0.692 nan 8.250 nan 0.000 0.452 130 D N -0.510 119.887 120.400 -0.005 0.000 2.137 130 D HA -0.073 4.568 4.640 0.002 0.000 0.202 130 D C 1.763 178.064 176.300 0.002 0.000 0.970 130 D CA 0.844 54.842 54.000 -0.002 0.000 0.837 130 D CB 0.225 41.028 40.800 0.004 0.000 0.981 130 D HN 0.185 nan 8.370 nan 0.000 0.475 131 L N 0.679 121.911 121.223 0.015 0.000 2.093 131 L HA -0.168 4.173 4.340 0.002 0.000 0.208 131 L C 2.556 179.433 176.870 0.012 0.000 1.085 131 L CA 0.349 55.202 54.840 0.022 0.000 0.755 131 L CB -0.249 41.836 42.059 0.042 0.000 0.904 131 L HN 0.113 nan 8.230 nan 0.000 0.435 132 L N -0.229 120.996 121.223 0.002 0.000 2.056 132 L HA -0.187 4.154 4.340 0.002 0.000 0.207 132 L C 2.271 179.124 176.870 -0.028 0.000 1.078 132 L CA 1.712 56.544 54.840 -0.013 0.000 0.749 132 L CB -0.326 41.714 42.059 -0.032 0.000 0.901 132 L HN 0.096 nan 8.230 nan 0.000 0.433 133 L N -0.829 120.375 121.223 -0.032 0.000 2.093 133 L HA -0.193 4.148 4.340 0.002 0.000 0.208 133 L C 2.610 179.457 176.870 -0.038 0.000 1.085 133 L CA 1.222 56.037 54.840 -0.042 0.000 0.755 133 L CB -0.543 41.493 42.059 -0.038 0.000 0.904 133 L HN 0.259 nan 8.230 nan 0.000 0.435 134 K N -0.294 120.093 120.400 -0.021 0.000 2.002 134 K HA -0.118 4.203 4.320 0.002 0.000 0.209 134 K C 2.288 178.877 176.600 -0.017 0.000 1.048 134 K CA 1.672 57.949 56.287 -0.016 0.000 0.930 134 K CB -0.126 32.373 32.500 -0.001 0.000 0.714 134 K HN 0.150 nan 8.250 nan 0.000 0.438 135 S N 0.412 116.108 115.700 -0.006 0.000 2.400 135 S HA -0.124 4.347 4.470 0.002 0.000 0.232 135 S C 1.933 176.519 174.600 -0.023 0.000 1.025 135 S CA 1.722 59.925 58.200 0.005 0.000 0.993 135 S CB -0.271 62.941 63.200 0.020 0.000 0.808 135 S HN 0.368 nan 8.310 nan 0.000 0.478 136 T N 2.530 117.054 114.554 -0.050 0.000 2.851 136 T HA 0.169 4.520 4.350 0.002 0.000 0.262 136 T C 1.782 176.410 174.700 -0.119 0.000 1.043 136 T CA 0.632 62.676 62.100 -0.093 0.000 1.140 136 T CB -0.324 68.486 68.868 -0.097 0.000 0.872 136 T HN 0.233 nan 8.240 nan 0.000 0.446 137 L N 0.541 121.708 121.223 -0.093 0.000 2.046 137 L HA -0.054 4.287 4.340 0.002 0.000 0.208 137 L C 2.457 179.271 176.870 -0.094 0.000 1.077 137 L CA 1.231 56.015 54.840 -0.094 0.000 0.747 137 L CB -0.634 41.384 42.059 -0.068 0.000 0.896 137 L HN 0.269 nan 8.230 nan 0.000 0.432 138 I N -0.063 120.460 120.570 -0.078 0.000 2.179 138 I HA -0.300 3.871 4.170 0.002 0.000 0.242 138 I C 2.810 178.846 176.117 -0.135 0.000 1.088 138 I CA 1.301 62.557 61.300 -0.073 0.000 1.357 138 I CB -0.499 37.479 38.000 -0.036 0.000 1.051 138 I HN 0.208 nan 8.210 nan 0.000 0.409 139 A N 1.345 124.030 122.820 -0.226 0.000 1.933 139 A HA -0.139 4.182 4.320 0.002 0.000 0.218 139 A C 2.086 179.489 177.584 -0.301 0.000 1.175 139 A CA 1.565 53.333 52.037 -0.448 0.000 0.628 139 A CB -0.855 17.738 19.000 -0.679 0.000 0.814 139 A HN 0.646 nan 8.150 nan 0.000 0.444 140 I N -4.310 116.132 120.570 -0.213 0.000 3.806 140 I HA 0.482 4.653 4.170 0.002 0.000 0.321 140 I C 1.078 177.122 176.117 -0.120 0.000 1.315 140 I CA 0.449 61.647 61.300 -0.170 0.000 1.148 140 I CB -0.486 37.404 38.000 -0.183 0.000 1.028 140 I HN 0.313 nan 8.210 nan 0.000 0.415 141 G N 1.729 110.468 108.800 -0.102 0.000 2.155 141 G HA2 -0.244 3.717 3.960 0.002 0.000 0.257 141 G HA3 -0.244 3.717 3.960 0.002 0.000 0.257 141 G C 0.324 175.190 174.900 -0.057 0.000 0.983 141 G CA 0.200 45.262 45.100 -0.064 0.000 0.676 141 G HN 0.526 nan 8.290 nan 0.000 0.528 142 Q N 0.241 119.999 119.800 -0.071 0.000 2.404 142 Q HA 0.560 4.901 4.340 0.002 0.000 0.368 142 Q C 0.118 176.089 176.000 -0.047 0.000 0.939 142 Q CA 0.502 56.269 55.803 -0.060 0.000 1.099 142 Q CB 0.804 29.493 28.738 -0.081 0.000 1.284 142 Q HN 0.512 nan 8.270 nan 0.000 0.421 143 S N -0.266 115.412 115.700 -0.036 0.000 2.535 143 S HA 0.381 4.852 4.470 0.002 0.000 0.272 143 S C -0.017 174.575 174.600 -0.013 0.000 1.149 143 S CA -0.452 57.733 58.200 -0.025 0.000 0.888 143 S CB 1.018 64.200 63.200 -0.029 0.000 1.110 143 S HN -0.043 nan 8.310 nan 0.000 0.463 144 K N 1.598 121.995 120.400 -0.006 0.000 2.404 144 K HA 0.255 4.576 4.320 0.002 0.000 0.194 144 K C 0.483 177.087 176.600 0.006 0.000 1.023 144 K CA 0.125 56.413 56.287 0.002 0.000 1.094 144 K CB 0.040 32.542 32.500 0.004 0.000 0.841 144 K HN 0.699 nan 8.250 nan 0.000 0.523 145 E N 0.590 120.792 120.200 0.003 0.000 2.390 145 E HA 0.092 4.443 4.350 0.002 0.000 0.261 145 E C -0.403 176.204 176.600 0.012 0.000 1.076 145 E CA -0.317 56.088 56.400 0.009 0.000 0.905 145 E CB 0.684 30.389 29.700 0.008 0.000 0.984 145 E HN -0.118 nan 8.360 nan 0.000 0.427 146 I N 2.790 123.372 120.570 0.020 0.000 2.428 146 I HA 0.071 4.242 4.170 0.002 0.000 0.296 146 I C 0.406 176.545 176.117 0.036 0.000 0.985 146 I CA -0.199 61.117 61.300 0.025 0.000 1.260 146 I CB 1.276 39.292 38.000 0.026 0.000 1.389 146 I HN 0.674 nan 8.210 nan 0.000 0.484 147 E N 4.618 124.845 120.200 0.044 0.000 2.376 147 E HA 0.211 4.562 4.350 0.002 0.000 0.266 147 E C -0.599 176.046 176.600 0.074 0.000 1.009 147 E CA -0.051 56.385 56.400 0.060 0.000 0.902 147 E CB 0.702 30.449 29.700 0.078 0.000 0.972 147 E HN 0.761 nan 8.360 nan 0.000 0.439 148 T N 0.389 114.994 114.554 0.085 0.000 2.804 148 T HA 0.239 4.590 4.350 0.002 0.000 0.290 148 T C 1.110 175.905 174.700 0.160 0.000 1.099 148 T CA -0.230 61.940 62.100 0.116 0.000 1.011 148 T CB 1.188 70.108 68.868 0.087 0.000 1.291 148 T HN 0.370 nan 8.240 nan 0.000 0.523 149 T N 0.965 115.649 114.554 0.217 0.000 2.597 149 T HA -0.149 4.202 4.350 0.002 0.000 0.267 149 T C 1.829 176.699 174.700 0.283 0.000 1.053 149 T CA 1.920 64.222 62.100 0.337 0.000 1.165 149 T CB -0.593 68.418 68.868 0.238 0.000 0.863 149 T HN 0.530 nan 8.240 nan 0.000 0.427 150 I N 1.770 122.440 120.570 0.167 0.000 2.315 150 I HA -0.159 4.012 4.170 0.002 0.000 0.251 150 I C 2.065 178.249 176.117 0.112 0.000 1.125 150 I CA 1.653 63.031 61.300 0.131 0.000 1.392 150 I CB -0.366 37.684 38.000 0.082 0.000 1.065 150 I HN 0.437 nan 8.210 nan 0.000 0.424 151 T N -1.925 112.683 114.554 0.089 0.000 3.215 151 T HA 0.625 4.976 4.350 0.002 0.000 0.271 151 T C 0.640 175.349 174.700 0.016 0.000 1.012 151 T CA -0.008 62.123 62.100 0.053 0.000 0.899 151 T CB -0.564 68.332 68.868 0.046 0.000 1.089 151 T HN 0.280 nan 8.240 nan 0.000 0.552 152 A N 2.108 124.908 122.820 -0.033 0.000 2.448 152 A HA 0.309 4.630 4.320 0.002 0.000 0.239 152 A C 1.637 178.994 177.584 -0.378 0.000 1.080 152 A CA 0.062 51.944 52.037 -0.259 0.000 0.779 152 A CB 0.205 18.881 19.000 -0.540 0.000 1.026 152 A HN 0.675 nan 8.150 nan 0.000 0.499 153 E N 0.859 120.732 120.200 -0.545 0.000 2.204 153 E HA 0.259 4.610 4.350 0.002 0.000 0.195 153 E C 0.910 177.220 176.600 -0.484 0.000 0.990 153 E CA 0.721 56.761 56.400 -0.600 0.000 0.821 153 E CB -0.258 28.738 29.700 -1.173 0.000 0.750 153 E HN 1.733 nan 8.360 nan 0.000 0.477 154 G N -0.526 107.799 108.800 -0.791 0.000 2.352 154 G HA2 0.292 4.253 3.960 0.002 0.000 0.324 154 G HA3 0.292 4.253 3.960 0.002 0.000 0.324 154 G C 0.254 174.924 174.900 -0.383 0.000 1.249 154 G CA -0.420 44.302 45.100 -0.631 0.000 1.053 154 G HN 1.105 nan 8.290 nan 0.000 0.492 155 G N -1.051 107.753 108.800 0.007 0.000 2.318 155 G HA2 0.490 4.451 3.960 0.002 0.000 0.367 155 G HA3 0.490 4.451 3.960 0.002 0.000 0.367 155 G C -0.480 174.599 174.900 0.300 0.000 1.260 155 G CA 0.807 45.976 45.100 0.115 0.000 1.055 155 G HN 1.736 nan 8.290 nan 0.000 0.484 156 E N -0.188 120.154 120.200 0.237 0.000 2.156 156 E HA 0.547 4.898 4.350 0.002 0.000 0.279 156 E C 0.150 176.845 176.600 0.160 0.000 0.965 156 E CA -0.858 55.654 56.400 0.186 0.000 0.789 156 E CB 0.743 30.508 29.700 0.107 0.000 1.098 156 E HN 0.455 nan 8.360 nan 0.000 0.397 157 I N 5.795 126.376 120.570 0.018 0.000 2.578 157 I HA -0.051 4.120 4.170 0.002 0.000 0.286 157 I C 1.174 177.244 176.117 -0.078 0.000 1.126 157 I CA -0.035 61.144 61.300 -0.201 0.000 1.380 157 I CB 0.679 38.462 38.000 -0.362 0.000 1.408 157 I HN 0.542 nan 8.210 nan 0.000 0.532 158 V N 4.609 124.512 119.914 -0.018 0.000 3.621 158 V HA 0.361 4.482 4.120 0.002 0.000 0.285 158 V C -0.069 176.100 176.094 0.124 0.000 1.346 158 V CA -0.026 62.312 62.300 0.064 0.000 1.104 158 V CB -0.297 31.607 31.823 0.135 0.000 0.913 158 V HN 0.593 nan 8.190 nan 0.000 0.432 159 F N 0.355 120.216 119.950 -0.148 0.000 2.662 159 F HA 0.586 5.115 4.527 0.002 0.000 0.319 159 F C -1.340 174.351 175.800 -0.182 0.000 1.079 159 F CA -0.549 57.370 58.000 -0.136 0.000 1.062 159 F CB 1.176 40.109 39.000 -0.111 0.000 1.299 159 F HN 0.095 nan 8.300 nan 0.000 0.487 160 Q N 5.088 124.254 119.800 -1.057 0.000 2.372 160 Q HA 0.508 4.849 4.340 0.002 0.000 0.273 160 Q C -1.825 173.587 176.000 -0.980 0.000 1.078 160 Q CA -0.768 54.535 55.803 -0.833 0.000 0.806 160 Q CB 2.524 30.974 28.738 -0.481 0.000 1.332 160 Q HN 0.896 nan 8.270 nan 0.000 0.435 161 N N 0.272 118.617 118.700 -0.592 0.000 3.038 161 N HA 0.541 5.282 4.740 0.002 0.000 0.307 161 N C -0.008 175.300 175.510 -0.337 0.000 1.441 161 N CA 0.204 53.013 53.050 -0.402 0.000 0.772 161 N CB 1.548 39.990 38.487 -0.076 0.000 1.651 161 N HN 0.590 nan 8.380 nan 0.000 0.593 162 A N 0.039 122.583 122.820 -0.460 0.000 1.968 162 A HA 0.111 4.432 4.320 0.002 0.000 0.217 162 A C 1.634 178.983 177.584 -0.391 0.000 1.169 162 A CA 1.849 53.597 52.037 -0.481 0.000 0.638 162 A CB -0.614 17.891 19.000 -0.825 0.000 0.812 162 A HN 0.634 nan 8.150 nan 0.000 0.446 163 A N -1.486 121.065 122.820 -0.449 0.000 1.973 163 A HA 0.555 4.876 4.320 0.002 0.000 0.210 163 A C 0.558 177.753 177.584 -0.648 0.000 1.200 163 A CA 0.284 51.974 52.037 -0.579 0.000 0.707 163 A CB 0.017 18.508 19.000 -0.848 0.000 0.862 163 A HN 0.366 nan 8.150 nan 0.000 0.461 164 F N -1.401 118.518 119.950 -0.052 0.000 2.639 164 F HA 0.675 5.203 4.527 0.001 0.000 0.339 164 F C 0.032 175.766 175.800 -0.109 0.000 1.071 164 F CA -0.860 57.133 58.000 -0.011 0.000 0.994 164 F CB 1.450 40.487 39.000 0.062 0.000 1.341 164 F HN -0.289 nan 8.300 nan 0.000 0.498 165 T N 1.832 116.472 114.554 0.143 0.000 3.011 165 T HA 0.398 4.749 4.350 0.002 0.000 0.303 165 T C -1.077 173.524 174.700 -0.164 0.000 0.997 165 T CA -0.483 61.511 62.100 -0.177 0.000 1.007 165 T CB 1.333 69.988 68.868 -0.356 0.000 1.017 165 T HN 0.602 nan 8.240 nan 0.000 0.443 166 M N 3.680 123.172 119.600 -0.180 0.000 2.238 166 M HA 0.605 5.086 4.480 0.002 0.000 0.350 166 M C -1.814 174.391 176.300 -0.158 0.000 1.138 166 M CA -0.529 54.733 55.300 -0.063 0.000 1.040 166 M CB 1.034 33.635 32.600 0.002 0.000 1.639 166 M HN 0.632 nan 8.290 nan 0.000 0.451 167 W N 3.763 125.084 121.300 0.036 0.000 2.689 167 W HA 0.512 5.172 4.660 0.002 0.000 0.340 167 W C -0.702 175.858 176.519 0.068 0.000 1.060 167 W CA -0.772 56.593 57.345 0.034 0.000 1.218 167 W CB 0.822 30.271 29.460 -0.018 0.000 1.410 167 W HN 0.444 nan 8.180 nan 0.000 0.528 168 K N 2.979 123.539 120.400 0.266 0.000 2.253 168 K HA 0.443 4.764 4.320 0.002 0.000 0.277 168 K C -0.778 175.707 176.600 -0.191 0.000 1.053 168 K CA -0.431 55.825 56.287 -0.052 0.000 0.892 168 K CB 0.433 32.955 32.500 0.035 0.000 1.102 168 K HN 0.616 nan 8.250 nan 0.000 0.469 169 L N 4.957 125.935 121.223 -0.409 0.000 2.385 169 L HA 0.108 4.449 4.340 0.002 0.000 0.281 169 L C 1.112 177.726 176.870 -0.427 0.000 1.106 169 L CA -0.322 54.195 54.840 -0.539 0.000 0.856 169 L CB 0.738 42.337 42.059 -0.766 0.000 1.186 169 L HN 0.771 nan 8.230 nan 0.000 0.453 170 T N -1.763 112.605 114.554 -0.310 0.000 3.330 170 T HA 0.079 4.430 4.350 0.002 0.000 0.249 170 T C 1.167 175.818 174.700 -0.081 0.000 0.980 170 T CA -0.273 61.763 62.100 -0.106 0.000 0.920 170 T CB -0.592 68.278 68.868 0.003 0.000 1.065 170 T HN 0.447 nan 8.240 nan 0.000 0.588 171 Y N 0.279 120.493 120.300 -0.145 0.000 2.425 171 Y HA -0.121 4.430 4.550 0.002 0.000 0.285 171 Y C 1.781 177.490 175.900 -0.318 0.000 1.170 171 Y CA -0.212 57.575 58.100 -0.521 0.000 1.304 171 Y CB -0.406 37.722 38.460 -0.553 0.000 0.972 171 Y HN 0.330 nan 8.280 nan 0.000 0.558 172 L N 0.078 121.332 121.223 0.052 0.000 2.217 172 L HA -0.175 4.166 4.340 0.002 0.000 0.211 172 L C 2.206 179.125 176.870 0.080 0.000 1.107 172 L CA 1.628 56.506 54.840 0.063 0.000 0.783 172 L CB -0.912 41.211 42.059 0.106 0.000 0.919 172 L HN 0.401 nan 8.230 nan 0.000 0.442 173 E N -2.225 118.045 120.200 0.118 0.000 2.385 173 E HA -0.051 4.300 4.350 0.002 0.000 0.194 173 E C 0.457 177.194 176.600 0.229 0.000 1.013 173 E CA -0.122 56.370 56.400 0.155 0.000 0.866 173 E CB -0.381 29.409 29.700 0.150 0.000 0.832 173 E HN 0.469 nan 8.360 nan 0.000 0.500 174 H N 1.012 120.131 119.070 0.082 0.000 3.058 174 H HA -0.063 4.494 4.556 0.002 0.000 0.347 174 H C 0.864 176.227 175.328 0.058 0.000 1.087 174 H CA 0.413 56.507 56.048 0.077 0.000 1.375 174 H CB 0.968 30.781 29.762 0.085 0.000 1.312 174 H HN 0.228 nan 8.280 nan 0.000 0.607 175 Q N 1.639 121.517 119.800 0.130 0.000 2.178 175 Q HA -0.080 4.261 4.340 0.002 0.000 0.195 175 Q C 1.923 177.986 176.000 0.104 0.000 0.960 175 Q CA 0.159 56.016 55.803 0.089 0.000 0.843 175 Q CB 0.223 28.996 28.738 0.057 0.000 0.927 175 Q HN 0.546 nan 8.270 nan 0.000 0.487 176 L N 0.371 121.668 121.223 0.123 0.000 1.994 176 L HA 0.049 4.390 4.340 0.002 0.000 0.208 176 L C 0.952 177.922 176.870 0.168 0.000 1.071 176 L CA 1.841 56.788 54.840 0.178 0.000 0.745 176 L CB 0.066 42.255 42.059 0.216 0.000 0.892 176 L HN 0.335 nan 8.230 nan 0.000 0.431 177 M N 0.512 120.209 119.600 0.162 0.000 2.769 177 M HA 0.321 4.802 4.480 0.002 0.000 0.309 177 M C -2.685 173.649 176.300 0.057 0.000 1.427 177 M CA -1.408 53.953 55.300 0.101 0.000 0.657 177 M CB 1.034 33.690 32.600 0.092 0.000 1.947 177 M HN -0.136 nan 8.290 nan 0.000 0.396 178 P HA 0.186 nan 4.420 nan 0.000 0.274 178 P C -0.528 176.719 177.300 -0.089 0.000 1.237 178 P CA -0.039 63.066 63.100 0.007 0.000 0.793 178 P CB 1.131 32.869 31.700 0.063 0.000 0.977 179 I N 2.607 123.073 120.570 -0.174 0.000 2.416 179 I HA 0.013 4.184 4.170 0.002 0.000 0.288 179 I C 1.981 178.040 176.117 -0.096 0.000 1.051 179 I CA -0.331 60.833 61.300 -0.226 0.000 1.375 179 I CB 0.608 38.309 38.000 -0.498 0.000 1.407 179 I HN 0.258 nan 8.210 nan 0.000 0.516 180 L N 3.853 125.038 121.223 -0.063 0.000 2.217 180 L HA -0.084 4.257 4.340 0.002 0.000 0.211 180 L C 0.799 177.675 176.870 0.011 0.000 1.107 180 L CA 0.659 55.489 54.840 -0.016 0.000 0.783 180 L CB -0.556 41.496 42.059 -0.012 0.000 0.919 180 L HN 0.652 nan 8.230 nan 0.000 0.442 181 D N 0.218 120.632 120.400 0.022 0.000 2.343 181 D HA -0.013 4.628 4.640 0.002 0.000 0.255 181 D C 0.917 177.281 176.300 0.106 0.000 1.187 181 D CA -0.102 53.939 54.000 0.068 0.000 0.875 181 D CB 0.886 41.745 40.800 0.099 0.000 1.136 181 D HN -0.032 nan 8.370 nan 0.000 0.469 182 Q N 2.953 122.805 119.800 0.087 0.000 2.415 182 Q HA 0.043 4.385 4.340 0.002 0.000 0.206 182 Q C 0.156 176.220 176.000 0.107 0.000 0.946 182 Q CA 0.282 56.142 55.803 0.094 0.000 0.951 182 Q CB 0.061 28.837 28.738 0.063 0.000 1.026 182 Q HN 0.566 nan 8.270 nan 0.000 0.510 183 N N -0.076 118.695 118.700 0.119 0.000 2.236 183 N HA 0.026 4.767 4.740 0.002 0.000 0.196 183 N C -0.248 175.333 175.510 0.117 0.000 1.114 183 N CA -0.160 52.947 53.050 0.095 0.000 0.859 183 N CB 0.331 38.857 38.487 0.065 0.000 0.982 183 N HN 0.156 nan 8.380 nan 0.000 0.493 184 F N 2.394 122.363 119.950 0.032 0.000 2.578 184 F HA 0.217 4.745 4.527 0.002 0.000 0.381 184 F C -0.122 175.692 175.800 0.024 0.000 1.069 184 F CA 0.095 58.118 58.000 0.039 0.000 1.231 184 F CB 0.238 39.266 39.000 0.048 0.000 1.086 184 F HN -0.124 nan 8.300 nan 0.000 0.564 185 I N 5.912 125.975 120.570 -0.845 0.000 2.627 185 I HA 0.328 4.499 4.170 0.002 0.000 0.288 185 I C -1.057 174.595 176.117 -0.774 0.000 1.202 185 I CA -0.600 60.296 61.300 -0.673 0.000 1.050 185 I CB 2.007 39.948 38.000 -0.098 0.000 1.264 185 I HN 0.549 nan 8.210 nan 0.000 0.429 186 E N 4.332 123.961 120.200 -0.952 0.000 2.356 186 E HA 0.609 4.960 4.350 0.002 0.000 0.275 186 E C -1.914 174.251 176.600 -0.725 0.000 0.904 186 E CA -0.793 55.252 56.400 -0.592 0.000 0.757 186 E CB 3.156 32.651 29.700 -0.342 0.000 1.232 186 E HN 0.388 nan 8.360 nan 0.000 0.442 187 Y N 0.511 120.655 120.300 -0.259 0.000 2.570 187 Y HA 0.491 5.042 4.550 0.002 0.000 0.345 187 Y C -0.296 175.508 175.900 -0.159 0.000 1.014 187 Y CA -0.919 57.030 58.100 -0.251 0.000 1.063 187 Y CB 2.040 40.230 38.460 -0.451 0.000 1.272 187 Y HN 0.256 nan 8.280 nan 0.000 0.477 188 K N 0.812 121.286 120.400 0.123 0.000 2.427 188 K HA 0.778 5.099 4.320 0.002 0.000 0.252 188 K C -2.205 174.555 176.600 0.267 0.000 0.931 188 K CA -0.642 55.717 56.287 0.121 0.000 0.793 188 K CB 1.716 34.236 32.500 0.033 0.000 1.211 188 K HN 0.502 nan 8.250 nan 0.000 0.426 189 V N 4.080 124.133 119.914 0.232 0.000 2.349 189 V HA 0.274 4.395 4.120 0.002 0.000 0.284 189 V C -0.181 176.149 176.094 0.393 0.000 1.014 189 V CA -0.704 61.761 62.300 0.274 0.000 0.826 189 V CB 1.138 33.002 31.823 0.067 0.000 1.009 189 V HN 0.994 nan 8.190 nan 0.000 0.431 190 T N 3.459 118.284 114.554 0.452 0.000 2.918 190 T HA 0.702 5.053 4.350 0.002 0.000 0.283 190 T C -0.194 174.744 174.700 0.398 0.000 1.001 190 T CA -0.727 61.610 62.100 0.395 0.000 1.041 190 T CB 1.347 70.463 68.868 0.414 0.000 1.028 190 T HN 0.279 nan 8.240 nan 0.000 0.511 191 L N 2.602 124.002 121.223 0.294 0.000 2.312 191 L HA 0.311 4.652 4.340 0.002 0.000 0.281 191 L C 1.142 178.063 176.870 0.086 0.000 1.070 191 L CA -0.908 54.031 54.840 0.165 0.000 0.805 191 L CB 0.823 42.947 42.059 0.109 0.000 1.174 191 L HN 0.725 nan 8.230 nan 0.000 0.434 192 N N 1.285 119.978 118.700 -0.013 0.000 2.216 192 N HA -0.076 4.665 4.740 0.002 0.000 0.183 192 N C 0.174 175.680 175.510 -0.005 0.000 1.017 192 N CA 1.017 54.064 53.050 -0.005 0.000 0.861 192 N CB 0.352 38.797 38.487 -0.069 0.000 0.986 192 N HN 0.600 nan 8.380 nan 0.000 0.428 193 E N 0.339 120.518 120.200 -0.035 0.000 2.274 193 E HA 0.064 4.415 4.350 0.002 0.000 0.269 193 E C -1.722 174.872 176.600 -0.011 0.000 0.891 193 E CA -0.484 55.906 56.400 -0.017 0.000 0.784 193 E CB 1.303 30.985 29.700 -0.029 0.000 1.225 193 E HN -0.138 nan 8.360 nan 0.000 0.412 194 D N 4.653 125.061 120.400 0.014 0.000 2.597 194 D HA 0.039 4.680 4.640 0.002 0.000 0.228 194 D C -0.638 175.674 176.300 0.020 0.000 1.120 194 D CA 0.543 54.558 54.000 0.025 0.000 1.083 194 D CB -0.191 40.629 40.800 0.033 0.000 1.116 194 D HN 0.367 nan 8.370 nan 0.000 0.487 195 K N 0.308 120.715 120.400 0.011 0.000 2.318 195 K HA 0.668 4.989 4.320 0.002 0.000 0.265 195 K C -2.907 173.704 176.600 0.019 0.000 1.055 195 K CA -1.504 54.792 56.287 0.015 0.000 0.896 195 K CB 0.882 33.386 32.500 0.006 0.000 1.479 195 K HN -0.161 nan 8.250 nan 0.000 0.449 196 P HA 0.244 nan 4.420 nan 0.000 0.276 196 P C -0.925 176.391 177.300 0.026 0.000 1.230 196 P CA -0.257 62.865 63.100 0.038 0.000 0.776 196 P CB 0.482 32.206 31.700 0.040 0.000 0.888 197 I N 1.759 122.353 120.570 0.042 0.000 2.437 197 I HA 0.166 4.337 4.170 0.002 0.000 0.298 197 I C 1.019 177.172 176.117 0.059 0.000 0.984 197 I CA -0.285 61.037 61.300 0.036 0.000 1.214 197 I CB 1.332 39.336 38.000 0.007 0.000 1.365 197 I HN 0.341 nan 8.210 nan 0.000 0.469 198 S N 2.500 118.209 115.700 0.016 0.000 2.564 198 S HA 0.137 4.608 4.470 0.002 0.000 0.278 198 S C 0.563 175.170 174.600 0.011 0.000 1.333 198 S CA -0.555 57.624 58.200 -0.036 0.000 1.048 198 S CB 0.663 63.753 63.200 -0.184 0.000 0.900 198 S HN 0.587 nan 8.310 nan 0.000 0.505 199 D N 1.668 122.104 120.400 0.060 0.000 2.203 199 D HA -0.138 4.504 4.640 0.002 0.000 0.199 199 D C 1.751 178.102 176.300 0.084 0.000 0.997 199 D CA 1.149 55.240 54.000 0.153 0.000 0.863 199 D CB -0.350 40.570 40.800 0.200 0.000 0.928 199 D HN 0.430 nan 8.370 nan 0.000 0.458 200 V N -0.017 119.887 119.914 -0.017 0.000 2.427 200 V HA -0.227 3.894 4.120 0.002 0.000 0.248 200 V C 1.582 177.702 176.094 0.044 0.000 1.051 200 V CA 1.841 64.119 62.300 -0.037 0.000 1.048 200 V CB -0.297 31.461 31.823 -0.109 0.000 0.666 200 V HN 0.367 nan 8.190 nan 0.000 0.456 201 H N -1.540 117.555 119.070 0.040 0.000 2.524 201 H HA 0.017 4.574 4.556 0.002 0.000 0.282 201 H C 2.128 177.574 175.328 0.197 0.000 1.016 201 H CA 0.962 57.066 56.048 0.093 0.000 1.270 201 H CB 0.440 30.232 29.762 0.050 0.000 1.394 201 H HN 0.397 nan 8.280 nan 0.000 0.568 202 V N 0.681 120.724 119.914 0.215 0.000 2.649 202 V HA -0.142 3.979 4.120 0.002 0.000 0.248 202 V C 2.281 178.194 176.094 -0.303 0.000 1.054 202 V CA 1.235 63.595 62.300 0.101 0.000 1.073 202 V CB -0.071 31.829 31.823 0.129 0.000 0.699 202 V HN 0.294 nan 8.190 nan 0.000 0.463 203 K N 0.349 120.478 120.400 -0.452 0.000 2.097 203 K HA -0.180 4.141 4.320 0.002 0.000 0.205 203 K C 2.035 178.440 176.600 -0.325 0.000 1.050 203 K CA 1.531 57.394 56.287 -0.706 0.000 0.938 203 K CB 0.006 32.211 32.500 -0.492 0.000 0.718 203 K HN 0.562 nan 8.250 nan 0.000 0.442 204 E N 0.536 120.669 120.200 -0.111 0.000 2.072 204 E HA -0.202 4.149 4.350 0.002 0.000 0.191 204 E C 1.959 178.498 176.600 -0.101 0.000 0.985 204 E CA 0.956 57.348 56.400 -0.013 0.000 0.801 204 E CB -0.067 29.729 29.700 0.160 0.000 0.750 204 E HN 0.171 nan 8.360 nan 0.000 0.452 205 L N 0.651 121.795 121.223 -0.131 0.000 2.093 205 L HA -0.117 4.224 4.340 0.002 0.000 0.208 205 L C 2.114 178.712 176.870 -0.453 0.000 1.085 205 L CA 1.203 55.808 54.840 -0.391 0.000 0.755 205 L CB -0.024 41.694 42.059 -0.568 0.000 0.904 205 L HN -0.062 nan 8.230 nan 0.000 0.435 206 V N -0.244 119.449 119.914 -0.369 0.000 2.548 206 V HA -0.177 3.944 4.120 0.002 0.000 0.249 206 V C 2.710 178.683 176.094 -0.201 0.000 1.055 206 V CA 1.278 63.410 62.300 -0.280 0.000 1.065 206 V CB -1.118 30.551 31.823 -0.256 0.000 0.681 206 V HN 0.568 nan 8.190 nan 0.000 0.462 207 A N 0.225 122.917 122.820 -0.212 0.000 1.873 207 A HA -0.234 4.087 4.320 0.002 0.000 0.215 207 A C 2.203 179.714 177.584 -0.121 0.000 1.186 207 A CA 1.959 53.913 52.037 -0.139 0.000 0.616 207 A CB -0.489 18.422 19.000 -0.149 0.000 0.823 207 A HN 0.516 nan 8.150 nan 0.000 0.442 208 E N 0.183 120.228 120.200 -0.259 0.000 2.110 208 E HA -0.135 4.216 4.350 0.002 0.000 0.193 208 E C 1.824 178.340 176.600 -0.140 0.000 0.988 208 E CA 1.297 57.521 56.400 -0.292 0.000 0.804 208 E CB -0.365 28.846 29.700 -0.814 0.000 0.745 208 E HN 0.610 nan 8.360 nan 0.000 0.458 209 L N -0.341 120.777 121.223 -0.174 0.000 2.072 209 L HA -0.066 4.275 4.340 0.002 0.000 0.205 209 L C 2.658 179.534 176.870 0.011 0.000 1.079 209 L CA 1.265 56.071 54.840 -0.056 0.000 0.752 209 L CB -0.324 41.625 42.059 -0.184 0.000 0.906 209 L HN 0.056 nan 8.230 nan 0.000 0.436 210 R N -0.965 119.541 120.500 0.010 0.000 2.120 210 R HA -0.195 4.146 4.340 0.002 0.000 0.234 210 R C 2.098 178.463 176.300 0.109 0.000 1.123 210 R CA 1.645 57.784 56.100 0.066 0.000 0.975 210 R CB -0.271 30.076 30.300 0.079 0.000 0.866 210 R HN 0.548 nan 8.270 nan 0.000 0.446 211 W N 0.832 122.057 121.300 -0.125 0.000 2.560 211 W HA -0.097 4.563 4.660 0.001 0.000 0.303 211 W C 1.650 178.033 176.519 -0.227 0.000 1.151 211 W CA 0.794 58.050 57.345 -0.148 0.000 1.426 211 W CB 0.101 29.471 29.460 -0.151 0.000 1.135 211 W HN 0.006 nan 8.180 nan 0.000 0.522 212 Q N -0.423 119.189 119.800 -0.313 0.000 2.432 212 Q HA -0.078 4.263 4.340 0.002 0.000 0.205 212 Q C -0.420 174.881 176.000 -1.166 0.000 0.945 212 Q CA 1.217 56.542 55.803 -0.796 0.000 0.924 212 Q CB -0.335 27.879 28.738 -0.872 0.000 1.016 212 Q HN 0.406 nan 8.270 nan 0.000 0.503 213 Y N -0.314 119.842 120.300 -0.240 0.000 2.734 213 Y HA 0.214 4.765 4.550 0.001 0.000 0.251 213 Y C 0.866 176.785 175.900 0.032 0.000 1.049 213 Y CA -0.526 57.459 58.100 -0.191 0.000 1.103 213 Y CB -0.218 37.944 38.460 -0.495 0.000 1.201 213 Y HN 0.151 nan 8.280 nan 0.000 0.618 214 N N 0.996 119.734 118.700 0.064 0.000 2.272 214 N HA -0.193 4.548 4.740 0.002 0.000 0.185 214 N C 0.800 176.414 175.510 0.173 0.000 1.014 214 N CA 1.348 54.448 53.050 0.084 0.000 0.870 214 N CB 0.101 38.578 38.487 -0.015 0.000 0.975 214 N HN 0.404 nan 8.380 nan 0.000 0.433 215 K N -0.741 119.784 120.400 0.208 0.000 2.458 215 K HA 0.149 4.470 4.320 0.002 0.000 0.194 215 K C -0.551 176.045 176.600 -0.008 0.000 1.024 215 K CA -0.027 56.337 56.287 0.128 0.000 1.108 215 K CB 0.103 32.583 32.500 -0.035 0.000 0.846 215 K HN 0.063 nan 8.250 nan 0.000 0.518 216 F N 0.600 120.504 119.950 -0.076 0.000 2.492 216 F HA 0.437 4.964 4.527 0.001 0.000 0.327 216 F C 0.279 175.549 175.800 -0.883 0.000 1.079 216 F CA -1.486 56.263 58.000 -0.418 0.000 0.967 216 F CB 1.221 40.089 39.000 -0.220 0.000 1.169 216 F HN -0.199 nan 8.300 nan 0.000 0.472 217 A N 1.936 124.075 122.820 -1.136 0.000 2.290 217 A HA 0.659 4.980 4.320 0.002 0.000 0.310 217 A C -0.929 176.418 177.584 -0.396 0.000 1.202 217 A CA -0.613 50.779 52.037 -1.075 0.000 0.837 217 A CB 0.479 18.768 19.000 -1.185 0.000 1.139 217 A HN 0.539 nan 8.150 nan 0.000 0.509 218 V N 5.046 124.873 119.914 -0.145 0.000 2.368 218 V HA 0.382 4.503 4.120 0.002 0.000 0.266 218 V C 0.448 176.547 176.094 0.009 0.000 1.045 218 V CA 0.264 62.533 62.300 -0.051 0.000 0.899 218 V CB -0.505 31.324 31.823 0.011 0.000 1.006 218 V HN 0.801 nan 8.190 nan 0.000 0.470 219 I N 2.169 122.620 120.570 -0.199 0.000 3.580 219 I HA 0.978 5.149 4.170 0.002 0.000 0.296 219 I C -0.343 175.635 176.117 -0.232 0.000 1.146 219 I CA -0.641 60.355 61.300 -0.506 0.000 1.051 219 I CB 2.512 39.585 38.000 -1.545 0.000 1.364 219 I HN 0.511 nan 8.210 nan 0.000 0.482 220 T N -1.951 112.518 114.554 -0.141 0.000 2.786 220 T HA 0.413 4.764 4.350 0.002 0.000 0.316 220 T C -1.032 173.975 174.700 0.511 0.000 1.503 220 T CA -0.451 61.697 62.100 0.080 0.000 1.019 220 T CB 1.245 70.104 68.868 -0.014 0.000 1.415 220 T HN 0.816 nan 8.240 nan 0.000 0.496 221 H N 0.835 119.990 119.070 0.142 0.000 2.486 221 H HA 0.327 4.884 4.556 0.001 0.000 0.284 221 H C 1.588 176.808 175.328 -0.181 0.000 1.103 221 H CA -0.099 56.109 56.048 0.268 0.000 1.089 221 H CB 0.430 30.349 29.762 0.263 0.000 1.603 221 H HN 1.030 nan 8.280 nan 0.000 0.557 222 G N 1.910 110.315 108.800 -0.659 0.000 2.196 222 G HA2 -0.371 3.590 3.960 0.002 0.000 0.268 222 G HA3 -0.371 3.590 3.960 0.002 0.000 0.268 222 G C 0.951 175.571 174.900 -0.466 0.000 0.975 222 G CA 0.571 44.905 45.100 -1.277 0.000 0.648 222 G HN 0.405 nan 8.290 nan 0.000 0.538 223 K N 0.427 120.714 120.400 -0.188 0.000 2.469 223 K HA 0.479 4.800 4.320 0.002 0.000 0.201 223 K C 1.259 177.825 176.600 -0.057 0.000 1.028 223 K CA 0.442 56.689 56.287 -0.067 0.000 1.170 223 K CB 0.322 32.836 32.500 0.023 0.000 0.874 223 K HN 1.353 nan 8.250 nan 0.000 0.507 227 R N 1.942 122.427 120.500 -0.026 0.000 2.502 227 R HA 0.670 5.011 4.340 0.002 0.000 0.300 227 R C -2.038 174.153 176.300 -0.181 0.000 0.984 227 R CA -0.504 55.506 56.100 -0.150 0.000 0.882 227 R CB 0.786 30.886 30.300 -0.332 0.000 1.180 227 R HN 0.542 nan 8.270 nan 0.000 0.444 228 I N 6.336 126.828 120.570 -0.130 0.000 2.312 228 I HA 0.361 4.532 4.170 0.002 0.000 0.290 228 I C 0.019 176.135 176.117 -0.001 0.000 1.008 228 I CA -0.733 60.493 61.300 -0.124 0.000 1.226 228 I CB 0.823 38.679 38.000 -0.240 0.000 1.371 228 I HN 0.454 nan 8.210 nan 0.000 0.468 229 V N 3.660 123.546 119.914 -0.047 0.000 3.078 229 V HA 0.593 4.714 4.120 0.002 0.000 0.311 229 V C -0.053 175.920 176.094 -0.201 0.000 1.138 229 V CA -1.239 61.034 62.300 -0.045 0.000 1.007 229 V CB 2.153 33.798 31.823 -0.298 0.000 1.045 229 V HN 0.623 nan 8.190 nan 0.000 0.432 230 K N 1.650 121.844 120.400 -0.343 0.000 2.469 230 K HA 0.168 4.489 4.320 0.002 0.000 0.274 230 K C 0.347 176.713 176.600 -0.391 0.000 0.983 230 K CA 0.457 56.390 56.287 -0.590 0.000 0.974 230 K CB 0.393 32.644 32.500 -0.415 0.000 0.913 230 K HN 0.781 nan 8.250 nan 0.000 0.493 231 Y N 0.558 120.660 120.300 -0.329 0.000 2.333 231 Y HA -0.210 4.341 4.550 0.002 0.000 0.290 231 Y C 2.297 178.123 175.900 -0.123 0.000 1.144 231 Y CA 1.483 59.424 58.100 -0.264 0.000 1.228 231 Y CB 0.109 38.381 38.460 -0.315 0.000 0.985 231 Y HN 0.604 nan 8.280 nan 0.000 0.542 232 S N -2.213 113.505 115.700 0.030 0.000 2.786 232 S HA 0.044 4.515 4.470 0.002 0.000 0.223 232 S C 1.169 175.812 174.600 0.072 0.000 0.956 232 S CA 0.626 58.859 58.200 0.056 0.000 0.961 232 S CB -0.100 63.113 63.200 0.022 0.000 0.784 232 S HN 0.196 nan 8.310 nan 0.000 0.519 233 S N -0.388 115.356 115.700 0.073 0.000 2.628 233 S HA 0.201 4.672 4.470 0.002 0.000 0.246 233 S C 1.487 176.244 174.600 0.261 0.000 1.062 233 S CA 0.107 58.403 58.200 0.159 0.000 1.028 233 S CB 0.220 63.523 63.200 0.171 0.000 0.985 233 S HN 0.366 nan 8.310 nan 0.000 0.551 234 V N 2.811 122.831 119.914 0.176 0.000 2.380 234 V HA -0.271 3.850 4.120 0.002 0.000 0.251 234 V C 2.735 179.008 176.094 0.298 0.000 1.063 234 V CA 2.084 64.531 62.300 0.244 0.000 1.055 234 V CB -1.196 30.797 31.823 0.283 0.000 0.657 234 V HN 0.557 nan 8.190 nan 0.000 0.455 235 A N 0.797 123.739 122.820 0.203 0.000 1.892 235 A HA -0.302 4.019 4.320 0.002 0.000 0.218 235 A C 2.017 179.697 177.584 0.160 0.000 1.188 235 A CA 2.578 54.709 52.037 0.157 0.000 0.631 235 A CB -0.826 18.318 19.000 0.239 0.000 0.822 235 A HN 0.656 nan 8.150 nan 0.000 0.447 236 N N -0.813 117.990 118.700 0.173 0.000 2.244 236 N HA -0.095 4.646 4.740 0.002 0.000 0.183 236 N C 1.596 177.180 175.510 0.122 0.000 1.016 236 N CA 1.293 54.411 53.050 0.113 0.000 0.866 236 N CB -0.390 38.131 38.487 0.057 0.000 0.980 236 N HN 0.624 nan 8.380 nan 0.000 0.430 237 H N -0.185 119.026 119.070 0.234 0.000 2.462 237 H HA 0.148 4.705 4.556 0.002 0.000 0.292 237 H C 1.842 177.478 175.328 0.513 0.000 1.049 237 H CA 1.155 57.406 56.048 0.338 0.000 1.334 237 H CB 0.083 30.012 29.762 0.278 0.000 1.404 237 H HN 0.280 nan 8.280 nan 0.000 0.544 238 A N 1.073 124.193 122.820 0.499 0.000 1.872 238 A HA -0.137 4.184 4.320 0.002 0.000 0.214 238 A C 2.043 179.783 177.584 0.261 0.000 1.187 238 A CA 1.465 53.579 52.037 0.129 0.000 0.614 238 A CB -0.149 18.383 19.000 -0.780 0.000 0.826 238 A HN 0.236 nan 8.150 nan 0.000 0.442 239 D N -0.083 120.422 120.400 0.174 0.000 2.087 239 D HA -0.155 4.486 4.640 0.002 0.000 0.192 239 D C 2.225 178.659 176.300 0.224 0.000 0.993 239 D CA 1.373 55.485 54.000 0.187 0.000 0.828 239 D CB -0.403 40.471 40.800 0.124 0.000 0.968 239 D HN 0.430 nan 8.370 nan 0.000 0.448 240 R N 0.491 121.093 120.500 0.171 0.000 2.091 240 R HA -0.073 4.268 4.340 0.002 0.000 0.238 240 R C 2.450 178.839 176.300 0.149 0.000 1.136 240 R CA 0.713 56.889 56.100 0.127 0.000 0.959 240 R CB -0.678 29.658 30.300 0.060 0.000 0.856 240 R HN 0.126 nan 8.270 nan 0.000 0.437 241 V N 0.409 120.445 119.914 0.203 0.000 2.343 241 V HA -0.266 3.855 4.120 0.002 0.000 0.247 241 V C 1.991 178.202 176.094 0.195 0.000 1.051 241 V CA 1.636 64.065 62.300 0.214 0.000 1.036 241 V CB -0.625 31.424 31.823 0.375 0.000 0.654 241 V HN 0.241 nan 8.190 nan 0.000 0.451 242 Y N 1.033 121.420 120.300 0.146 0.000 2.163 242 Y HA -0.173 4.378 4.550 0.002 0.000 0.288 242 Y C 2.419 178.395 175.900 0.128 0.000 1.136 242 Y CA 1.365 59.528 58.100 0.105 0.000 1.147 242 Y CB -0.715 37.833 38.460 0.148 0.000 0.987 242 Y HN 0.161 nan 8.280 nan 0.000 0.509 243 A N -0.480 122.468 122.820 0.214 0.000 1.859 243 A HA -0.317 4.004 4.320 0.002 0.000 0.218 243 A C 2.280 179.890 177.584 0.044 0.000 1.209 243 A CA 2.948 55.056 52.037 0.119 0.000 0.639 243 A CB -1.561 17.512 19.000 0.122 0.000 0.835 243 A HN 0.500 nan 8.150 nan 0.000 0.450 244 T N -0.985 113.615 114.554 0.078 0.000 2.597 244 T HA -0.214 4.138 4.350 0.002 0.000 0.267 244 T C 1.610 176.341 174.700 0.052 0.000 1.053 244 T CA 1.858 64.005 62.100 0.078 0.000 1.165 244 T CB -0.498 68.451 68.868 0.134 0.000 0.863 244 T HN 0.414 nan 8.240 nan 0.000 0.427 245 F N 2.134 121.997 119.950 -0.143 0.000 2.065 245 F HA -0.144 4.385 4.527 0.002 0.000 0.298 245 F C 2.343 177.982 175.800 -0.268 0.000 1.112 245 F CA 1.632 59.490 58.000 -0.236 0.000 1.212 245 F CB -0.424 38.320 39.000 -0.427 0.000 0.975 245 F HN -0.044 nan 8.300 nan 0.000 0.476 246 K N 0.385 120.632 120.400 -0.255 0.000 2.127 246 K HA -0.149 4.172 4.320 0.002 0.000 0.208 246 K C 1.193 177.676 176.600 -0.194 0.000 1.047 246 K CA 1.585 57.711 56.287 -0.269 0.000 0.927 246 K CB -0.714 31.681 32.500 -0.175 0.000 0.716 246 K HN 0.141 nan 8.250 nan 0.000 0.450 247 S N 1.346 116.966 115.700 -0.133 0.000 3.864 247 S HA 0.021 4.492 4.470 0.002 0.000 0.202 247 S C 0.452 174.968 174.600 -0.139 0.000 1.402 247 S CA 0.066 58.208 58.200 -0.098 0.000 1.072 247 S CB -0.744 62.431 63.200 -0.042 0.000 1.383 247 S HN 0.504 nan 8.310 nan 0.000 0.458 248 N N 0.170 118.744 118.700 -0.211 0.000 2.227 248 N HA -0.052 4.689 4.740 0.002 0.000 0.196 248 N C 1.403 176.814 175.510 -0.165 0.000 1.142 248 N CA 0.508 53.414 53.050 -0.239 0.000 0.887 248 N CB -0.155 38.079 38.487 -0.421 0.000 1.022 248 N HN 0.446 nan 8.380 nan 0.000 0.500 249 V N -0.476 119.356 119.914 -0.136 0.000 3.305 249 V HA 0.021 4.142 4.120 0.002 0.000 0.269 249 V C 1.121 177.175 176.094 -0.067 0.000 1.157 249 V CA 0.417 62.662 62.300 -0.093 0.000 1.157 249 V CB -0.971 30.808 31.823 -0.073 0.000 0.772 249 V HN 0.326 nan 8.190 nan 0.000 0.498 256 D N 0.624 121.106 120.400 0.136 0.000 2.253 256 D HA 0.353 4.994 4.640 0.002 0.000 0.249 256 D C -1.074 175.397 176.300 0.286 0.000 1.049 256 D CA 0.024 54.135 54.000 0.185 0.000 0.929 256 D CB 1.204 42.070 40.800 0.109 0.000 1.176 256 D HN 0.191 nan 8.370 nan 0.000 0.437 257 F N 2.896 122.913 119.950 0.112 0.000 2.659 257 F HA 0.200 4.728 4.527 0.001 0.000 0.342 257 F C -0.378 175.448 175.800 0.043 0.000 1.168 257 F CA -0.954 57.095 58.000 0.081 0.000 1.003 257 F CB 0.951 39.974 39.000 0.039 0.000 1.267 257 F HN 0.112 nan 8.300 nan 0.000 0.463 258 N N 6.299 124.870 118.700 -0.216 0.000 2.402 258 N HA 0.162 4.903 4.740 0.002 0.000 0.252 258 N C 0.677 176.105 175.510 -0.136 0.000 1.118 258 N CA 0.112 53.096 53.050 -0.110 0.000 0.945 258 N CB 0.832 39.256 38.487 -0.106 0.000 1.147 258 N HN 0.855 nan 8.380 nan 0.000 0.495 259 L N 3.913 125.191 121.223 0.091 0.000 2.465 259 L HA 0.091 4.432 4.340 0.002 0.000 0.224 259 L C 0.833 177.893 176.870 0.317 0.000 1.145 259 L CA 0.169 55.145 54.840 0.226 0.000 0.834 259 L CB -0.439 41.695 42.059 0.125 0.000 0.944 259 L HN 0.571 nan 8.230 nan 0.000 0.451 260 L N -1.059 120.266 121.223 0.170 0.000 0.600 260 L HA -0.259 4.082 4.340 0.002 0.000 0.356 260 L C 0.291 177.337 176.870 0.292 0.000 1.022 260 L CA 0.053 54.978 54.840 0.142 0.000 1.223 260 L CB -0.396 41.553 42.059 -0.182 0.000 0.047 260 L HN 0.161 nan 8.230 nan 0.000 0.094 261 D N 1.123 121.713 120.400 0.317 0.000 2.554 261 D HA -0.066 4.575 4.640 0.002 0.000 0.251 261 D C 0.875 177.233 176.300 0.097 0.000 1.213 261 D CA 0.670 54.820 54.000 0.250 0.000 0.900 261 D CB 0.906 41.900 40.800 0.324 0.000 1.135 261 D HN 0.529 nan 8.370 nan 0.000 0.522 262 Q N 3.661 123.371 119.800 -0.150 0.000 2.439 262 Q HA -0.147 4.194 4.340 0.002 0.000 0.211 262 Q C 1.230 177.100 176.000 -0.217 0.000 0.978 262 Q CA 0.926 56.380 55.803 -0.580 0.000 0.897 262 Q CB 0.273 28.592 28.738 -0.699 0.000 0.956 262 Q HN 0.430 nan 8.270 nan 0.000 0.483 263 R N -0.834 119.660 120.500 -0.009 0.000 2.276 263 R HA 0.141 4.482 4.340 0.002 0.000 0.196 263 R C 1.562 177.949 176.300 0.146 0.000 0.961 263 R CA 0.458 56.620 56.100 0.104 0.000 1.024 263 R CB 0.411 30.858 30.300 0.246 0.000 0.940 263 R HN 0.327 nan 8.270 nan 0.000 0.480 264 I N -0.089 120.544 120.570 0.104 0.000 3.300 264 I HA 0.048 4.219 4.170 0.002 0.000 0.279 264 I C 0.562 176.755 176.117 0.128 0.000 1.172 264 I CA -0.148 61.173 61.300 0.035 0.000 1.431 264 I CB 0.233 38.140 38.000 -0.154 0.000 1.240 264 I HN -0.066 nan 8.210 nan 0.000 0.453 265 I N 1.534 122.253 120.570 0.250 0.000 2.752 265 I HA -0.165 4.006 4.170 0.002 0.000 0.287 265 I C 0.040 176.374 176.117 0.361 0.000 1.188 265 I CA 0.057 61.572 61.300 0.358 0.000 1.427 265 I CB -0.062 38.221 38.000 0.472 0.000 1.365 265 I HN 0.237 nan 8.210 nan 0.000 0.585 266 W N 6.435 127.870 121.300 0.225 0.000 2.264 266 W HA 0.009 4.670 4.660 0.001 0.000 0.331 266 W C 1.546 178.238 176.519 0.289 0.000 1.364 266 W CA -0.105 57.380 57.345 0.232 0.000 1.253 266 W CB 0.211 29.819 29.460 0.247 0.000 1.215 266 W HN 0.677 nan 8.180 nan 0.000 0.561 267 Q N 3.737 123.546 119.800 0.015 0.000 2.065 267 Q HA -0.383 3.958 4.340 0.002 0.000 0.213 267 Q C 1.732 177.527 176.000 -0.341 0.000 1.012 267 Q CA 2.791 58.507 55.803 -0.145 0.000 0.876 267 Q CB -0.293 28.384 28.738 -0.103 0.000 0.954 267 Q HN 0.762 nan 8.270 nan 0.000 0.413 268 N N -0.604 117.488 118.700 -1.013 0.000 2.166 268 N HA -0.193 4.548 4.740 0.002 0.000 0.186 268 N C 1.567 176.862 175.510 -0.358 0.000 1.019 268 N CA 1.080 53.628 53.050 -0.836 0.000 0.856 268 N CB -0.369 37.270 38.487 -1.413 0.000 0.993 268 N HN 0.496 nan 8.380 nan 0.000 0.426 269 W N 1.458 122.556 121.300 -0.336 0.000 2.388 269 W HA -0.196 4.465 4.660 0.001 0.000 0.294 269 W C 1.743 178.383 176.519 0.200 0.000 1.212 269 W CA 0.825 58.256 57.345 0.144 0.000 1.271 269 W CB -0.452 29.225 29.460 0.360 0.000 1.126 269 W HN 0.092 nan 8.180 nan 0.000 0.535 270 Y N 1.350 121.751 120.300 0.167 0.000 2.224 270 Y HA -0.192 4.359 4.550 0.002 0.000 0.289 270 Y C 2.583 178.442 175.900 -0.068 0.000 1.146 270 Y CA 2.685 60.837 58.100 0.087 0.000 1.182 270 Y CB -0.941 37.582 38.460 0.104 0.000 0.983 270 Y HN -0.038 nan 8.280 nan 0.000 0.524 271 A N -0.121 122.691 122.820 -0.014 0.000 1.832 271 A HA -0.219 4.102 4.320 0.002 0.000 0.214 271 A C 2.145 179.606 177.584 -0.204 0.000 1.200 271 A CA 1.480 53.451 52.037 -0.109 0.000 0.610 271 A CB -1.654 17.294 19.000 -0.087 0.000 0.842 271 A HN 0.552 nan 8.150 nan 0.000 0.444 272 F N 2.403 122.150 119.950 -0.339 0.000 2.111 272 F HA -0.285 4.242 4.527 0.001 0.000 0.300 272 F C 2.491 177.980 175.800 -0.518 0.000 1.088 272 F CA 2.744 60.492 58.000 -0.420 0.000 1.243 272 F CB -0.857 37.839 39.000 -0.506 0.000 0.996 272 F HN 0.350 nan 8.300 nan 0.000 0.483 273 T N -3.034 110.969 114.554 -0.918 0.000 2.809 273 T HA -0.095 4.256 4.350 0.002 0.000 0.260 273 T C 2.186 176.420 174.700 -0.778 0.000 1.039 273 T CA 1.255 62.734 62.100 -1.035 0.000 1.141 273 T CB -0.959 67.509 68.868 -0.666 0.000 0.869 273 T HN 0.266 nan 8.240 nan 0.000 0.437 274 S N 1.533 116.884 115.700 -0.582 0.000 2.370 274 S HA -0.094 4.377 4.470 0.002 0.000 0.226 274 S C 2.288 176.661 174.600 -0.379 0.000 1.033 274 S CA 1.326 59.253 58.200 -0.454 0.000 1.011 274 S CB -0.739 62.222 63.200 -0.397 0.000 0.852 274 S HN 0.631 nan 8.310 nan 0.000 0.457 275 S N 0.326 115.804 115.700 -0.370 0.000 2.507 275 S HA 0.066 4.537 4.470 0.002 0.000 0.235 275 S C 1.622 176.029 174.600 -0.322 0.000 0.988 275 S CA 0.684 58.717 58.200 -0.279 0.000 0.944 275 S CB -0.268 62.800 63.200 -0.220 0.000 0.762 275 S HN 0.532 nan 8.310 nan 0.000 0.526 276 M N 0.110 119.388 119.600 -0.537 0.000 2.412 276 M HA 0.123 4.604 4.480 0.002 0.000 0.263 276 M C 1.795 177.748 176.300 -0.578 0.000 1.122 276 M CA 1.041 55.982 55.300 -0.597 0.000 1.179 276 M CB -0.147 31.825 32.600 -1.046 0.000 1.335 276 M HN 0.139 nan 8.290 nan 0.000 0.465 277 K N 0.232 120.244 120.400 -0.648 0.000 2.147 277 K HA -0.177 4.144 4.320 0.002 0.000 0.205 277 K C 1.845 178.397 176.600 -0.080 0.000 1.049 277 K CA 1.456 57.545 56.287 -0.329 0.000 0.936 277 K CB -0.180 32.163 32.500 -0.261 0.000 0.722 277 K HN 0.535 nan 8.250 nan 0.000 0.446 278 Q N -0.925 118.795 119.800 -0.134 0.000 2.291 278 Q HA -0.078 4.263 4.340 0.002 0.000 0.205 278 Q C 1.266 177.254 176.000 -0.021 0.000 0.970 278 Q CA 1.104 56.867 55.803 -0.067 0.000 0.876 278 Q CB 0.341 29.026 28.738 -0.089 0.000 0.935 278 Q HN 0.602 nan 8.270 nan 0.000 0.455 279 G N -0.410 108.388 108.800 -0.004 0.000 2.481 279 G HA2 -0.188 3.773 3.960 0.002 0.000 0.200 279 G HA3 -0.188 3.773 3.960 0.002 0.000 0.200 279 G C 0.060 174.991 174.900 0.053 0.000 1.012 279 G CA -0.362 44.765 45.100 0.045 0.000 0.676 279 G HN 0.191 nan 8.290 nan 0.000 0.488 280 N N 1.369 120.076 118.700 0.011 0.000 2.174 280 N HA 0.157 4.898 4.740 0.002 0.000 0.229 280 N C 0.742 176.306 175.510 0.090 0.000 1.259 280 N CA 1.474 54.535 53.050 0.018 0.000 0.859 280 N CB 0.274 38.741 38.487 -0.034 0.000 1.086 280 N HN 0.519 nan 8.380 nan 0.000 0.446 281 T N -0.290 114.298 114.554 0.056 0.000 2.788 281 T HA 0.106 4.457 4.350 0.002 0.000 0.287 281 T C 1.609 176.218 174.700 -0.151 0.000 1.007 281 T CA -0.685 61.453 62.100 0.063 0.000 1.005 281 T CB 0.602 69.485 68.868 0.025 0.000 1.012 281 T HN 0.351 nan 8.240 nan 0.000 0.530 282 L N 2.193 123.150 121.223 -0.443 0.000 2.012 282 L HA 0.000 4.341 4.340 0.002 0.000 0.210 282 L C 2.043 178.742 176.870 -0.284 0.000 1.073 282 L CA 2.303 56.651 54.840 -0.820 0.000 0.748 282 L CB -1.104 40.496 42.059 -0.766 0.000 0.891 282 L HN 0.808 nan 8.230 nan 0.000 0.431 283 D N -1.039 119.274 120.400 -0.145 0.000 2.123 283 D HA -0.196 4.445 4.640 0.002 0.000 0.196 283 D C 2.281 178.567 176.300 -0.023 0.000 0.992 283 D CA 1.646 55.615 54.000 -0.052 0.000 0.833 283 D CB -0.266 40.517 40.800 -0.029 0.000 0.954 283 D HN 0.251 nan 8.370 nan 0.000 0.455 284 V N 0.047 119.938 119.914 -0.038 0.000 2.307 284 V HA -0.277 3.844 4.120 0.002 0.000 0.245 284 V C 2.501 178.589 176.094 -0.011 0.000 1.045 284 V CA 1.274 63.563 62.300 -0.019 0.000 1.024 284 V CB -0.366 31.443 31.823 -0.024 0.000 0.651 284 V HN 0.403 nan 8.190 nan 0.000 0.449 285 C N -0.166 119.114 119.300 -0.033 0.000 2.442 285 C HA -0.170 4.291 4.460 0.002 0.000 0.279 285 C C 2.756 177.870 174.990 0.206 0.000 1.237 285 C CA 1.105 60.145 59.018 0.036 0.000 1.722 285 C CB -0.998 26.702 27.740 -0.066 0.000 2.056 285 C HN 0.520 nan 8.230 nan 0.000 0.469 286 K N 0.225 120.713 120.400 0.148 0.000 2.152 286 K HA -0.164 4.157 4.320 0.002 0.000 0.206 286 K C 2.155 178.816 176.600 0.102 0.000 1.048 286 K CA 1.317 57.620 56.287 0.026 0.000 0.933 286 K CB -0.275 32.268 32.500 0.071 0.000 0.721 286 K HN 0.505 nan 8.250 nan 0.000 0.447 287 R N 0.693 121.282 120.500 0.147 0.000 2.127 287 R HA -0.072 4.269 4.340 0.002 0.000 0.238 287 R C 2.102 178.467 176.300 0.109 0.000 1.134 287 R CA 0.938 57.150 56.100 0.186 0.000 0.975 287 R CB -0.242 30.117 30.300 0.099 0.000 0.865 287 R HN 0.178 nan 8.270 nan 0.000 0.447 288 L N 0.142 121.383 121.223 0.031 0.000 2.465 288 L HA -0.119 4.222 4.340 0.002 0.000 0.224 288 L C 1.823 178.628 176.870 -0.108 0.000 1.145 288 L CA 0.271 55.097 54.840 -0.024 0.000 0.834 288 L CB -0.110 41.932 42.059 -0.029 0.000 0.944 288 L HN 0.175 nan 8.230 nan 0.000 0.451 289 L N -1.231 119.871 121.223 -0.202 0.000 2.209 289 L HA 0.005 4.346 4.340 0.002 0.000 0.207 289 L C 1.377 177.987 176.870 -0.432 0.000 1.094 289 L CA 1.496 56.080 54.840 -0.426 0.000 0.790 289 L CB -0.095 41.524 42.059 -0.732 0.000 0.932 289 L HN 0.057 nan 8.230 nan 0.000 0.447 290 F N -0.313 119.663 119.950 0.044 0.000 2.660 290 F HA 0.238 4.766 4.527 0.001 0.000 0.297 290 F C 0.620 176.453 175.800 0.056 0.000 1.132 290 F CA -0.486 57.556 58.000 0.070 0.000 1.372 290 F CB -0.302 38.725 39.000 0.045 0.000 1.003 290 F HN 0.141 nan 8.300 nan 0.000 0.524 291 Q N 0.019 119.899 119.800 0.135 0.000 2.337 291 Q HA 0.405 4.747 4.340 0.002 0.000 0.270 291 Q C -0.953 175.089 176.000 0.070 0.000 1.043 291 Q CA -1.088 54.777 55.803 0.102 0.000 0.794 291 Q CB 1.743 30.526 28.738 0.074 0.000 1.281 291 Q HN 0.153 nan 8.270 nan 0.000 0.446 292 K N 3.655 124.102 120.400 0.078 0.000 2.419 292 K HA 0.136 4.457 4.320 0.002 0.000 0.282 292 K C -0.165 176.462 176.600 0.045 0.000 1.056 292 K CA 0.618 56.948 56.287 0.071 0.000 1.035 292 K CB 0.243 32.781 32.500 0.064 0.000 0.921 292 K HN 0.536 nan 8.250 nan 0.000 0.472 293 M N 2.488 122.109 119.600 0.034 0.000 2.494 293 M HA 0.184 4.665 4.480 0.002 0.000 0.300 293 M C 0.253 176.569 176.300 0.026 0.000 1.189 293 M CA -0.898 54.411 55.300 0.016 0.000 0.982 293 M CB 1.107 33.698 32.600 -0.015 0.000 1.534 293 M HN 0.423 nan 8.290 nan 0.000 0.488 294 K N 1.888 122.299 120.400 0.019 0.000 2.361 294 K HA 0.178 4.499 4.320 0.002 0.000 0.283 294 K C -2.335 174.281 176.600 0.027 0.000 1.078 294 K CA -1.157 55.144 56.287 0.022 0.000 1.041 294 K CB -0.631 31.879 32.500 0.016 0.000 0.932 294 K HN 0.268 nan 8.250 nan 0.000 0.462 295 P HA -0.085 nan 4.420 nan 0.000 0.250 295 P C -0.613 176.706 177.300 0.032 0.000 1.161 295 P CA 0.274 63.400 63.100 0.043 0.000 0.863 295 P CB 0.375 32.103 31.700 0.046 0.000 0.827 296 E N 2.947 123.165 120.200 0.030 0.000 2.415 296 E HA -0.020 4.331 4.350 0.002 0.000 0.262 296 E C 0.532 177.138 176.600 0.010 0.000 1.038 296 E CA -0.098 56.312 56.400 0.017 0.000 0.921 296 E CB 0.352 30.059 29.700 0.013 0.000 0.950 296 E HN 0.234 nan 8.360 nan 0.000 0.438 297 K N 3.625 124.022 120.400 -0.004 0.000 2.473 297 K HA -0.156 4.165 4.320 0.002 0.000 0.277 297 K C -0.055 176.528 176.600 -0.030 0.000 1.052 297 K CA -0.042 56.236 56.287 -0.015 0.000 1.114 297 K CB 0.173 32.657 32.500 -0.027 0.000 0.869 297 K HN 0.420 nan 8.250 nan 0.000 0.481 298 N N 6.275 124.966 118.700 -0.015 0.000 2.414 298 N HA -0.039 4.702 4.740 0.002 0.000 0.268 298 N C -1.516 173.937 175.510 -0.094 0.000 1.286 298 N CA -1.221 51.821 53.050 -0.014 0.000 0.896 298 N CB 1.003 39.504 38.487 0.024 0.000 1.093 298 N HN 0.520 nan 8.380 nan 0.000 0.480 299 P HA -0.033 nan 4.420 nan 0.000 0.221 299 P C -0.529 176.285 177.300 -0.811 0.000 1.150 299 P CA 1.028 63.797 63.100 -0.552 0.000 0.800 299 P CB 0.133 31.408 31.700 -0.708 0.000 0.787 300 F N 0.192 120.147 119.950 0.009 0.000 2.809 300 F HA 0.376 4.906 4.527 0.004 0.000 0.369 300 F C 0.562 176.365 175.800 0.004 0.000 1.225 300 F CA -1.083 56.920 58.000 0.005 0.000 1.201 300 F CB 1.083 40.084 39.000 0.002 0.000 1.527 300 F HN -0.327 nan 8.300 nan 0.000 0.565 301 K N 0.764 121.233 120.400 0.114 0.000 2.237 301 K HA 0.535 4.856 4.320 0.002 0.000 0.270 301 K C 1.201 177.843 176.600 0.070 0.000 1.015 301 K CA 0.835 57.168 56.287 0.078 0.000 0.949 301 K CB 1.071 33.594 32.500 0.038 0.000 0.976 301 K HN 0.776 nan 8.250 nan 0.000 0.472 302 G N 2.704 111.535 108.800 0.050 0.000 2.176 302 G HA2 -0.267 3.694 3.960 0.002 0.000 0.253 302 G HA3 -0.267 3.694 3.960 0.002 0.000 0.253 302 G C 0.783 175.688 174.900 0.008 0.000 0.979 302 G CA 0.373 45.488 45.100 0.026 0.000 0.641 302 G HN 0.590 nan 8.290 nan 0.000 0.530 303 L N 1.367 122.606 121.223 0.026 0.000 2.012 303 L HA -0.160 4.181 4.340 0.002 0.000 0.210 303 L C 3.248 180.084 176.870 -0.057 0.000 1.073 303 L CA 2.649 57.480 54.840 -0.015 0.000 0.748 303 L CB -0.786 41.272 42.059 -0.000 0.000 0.891 303 L HN 0.622 nan 8.230 nan 0.000 0.431 304 S N -1.639 114.059 115.700 -0.005 0.000 2.382 304 S HA -0.180 4.291 4.470 0.002 0.000 0.228 304 S C 1.892 176.442 174.600 -0.083 0.000 1.027 304 S CA 1.679 59.885 58.200 0.011 0.000 0.991 304 S CB -0.741 62.540 63.200 0.135 0.000 0.823 304 S HN 0.362 nan 8.310 nan 0.000 0.469 305 T N 2.247 116.771 114.554 -0.049 0.000 2.788 305 T HA -0.069 4.282 4.350 0.002 0.000 0.268 305 T C 1.375 175.996 174.700 -0.132 0.000 1.044 305 T CA 1.540 63.600 62.100 -0.066 0.000 1.139 305 T CB -0.614 68.238 68.868 -0.026 0.000 0.867 305 T HN 0.444 nan 8.240 nan 0.000 0.454 306 D N 0.827 121.144 120.400 -0.139 0.000 2.084 306 D HA -0.066 4.575 4.640 0.002 0.000 0.194 306 D C 2.401 178.544 176.300 -0.262 0.000 0.990 306 D CA 0.771 54.677 54.000 -0.157 0.000 0.826 306 D CB -0.240 40.485 40.800 -0.126 0.000 0.971 306 D HN 0.010 nan 8.370 nan 0.000 0.453 307 R N 1.437 121.695 120.500 -0.404 0.000 2.083 307 R HA -0.118 4.223 4.340 0.002 0.000 0.237 307 R C 2.036 177.861 176.300 -0.791 0.000 1.137 307 R CA 1.353 57.034 56.100 -0.698 0.000 0.951 307 R CB -0.655 28.976 30.300 -1.115 0.000 0.851 307 R HN 0.209 nan 8.270 nan 0.000 0.434 308 K N -0.456 119.493 120.400 -0.752 0.000 2.009 308 K HA -0.148 4.173 4.320 0.002 0.000 0.210 308 K C 2.047 178.517 176.600 -0.216 0.000 1.049 308 K CA 1.843 57.867 56.287 -0.438 0.000 0.929 308 K CB -0.086 32.329 32.500 -0.143 0.000 0.714 308 K HN 0.026 nan 8.250 nan 0.000 0.440 309 M N 1.424 120.918 119.600 -0.176 0.000 2.117 309 M HA -0.158 4.323 4.480 0.002 0.000 0.262 309 M C 1.598 177.829 176.300 -0.115 0.000 1.065 309 M CA 1.605 56.839 55.300 -0.110 0.000 1.114 309 M CB -1.116 31.431 32.600 -0.089 0.000 1.361 309 M HN 0.144 nan 8.290 nan 0.000 0.408 310 D N 0.423 120.726 120.400 -0.161 0.000 2.092 310 D HA -0.155 4.486 4.640 0.002 0.000 0.193 310 D C 2.053 178.287 176.300 -0.109 0.000 0.994 310 D CA 1.097 55.016 54.000 -0.135 0.000 0.828 310 D CB -0.222 40.476 40.800 -0.170 0.000 0.963 310 D HN 0.299 nan 8.370 nan 0.000 0.450 311 E N 0.355 120.471 120.200 -0.140 0.000 2.097 311 E HA -0.123 4.228 4.350 0.002 0.000 0.196 311 E C 2.336 178.925 176.600 -0.017 0.000 1.000 311 E CA 0.477 56.845 56.400 -0.053 0.000 0.804 311 E CB -0.399 29.306 29.700 0.008 0.000 0.740 311 E HN 0.169 nan 8.360 nan 0.000 0.454 312 V N 1.016 120.915 119.914 -0.026 0.000 2.867 312 V HA -0.148 3.973 4.120 0.002 0.000 0.260 312 V C 1.115 177.200 176.094 -0.015 0.000 1.099 312 V CA 0.932 63.227 62.300 -0.009 0.000 1.122 312 V CB -0.266 31.550 31.823 -0.011 0.000 0.708 312 V HN 0.038 nan 8.190 nan 0.000 0.490 313 S N 0.000 115.684 115.700 -0.027 0.000 2.498 313 S HA 0.000 4.471 4.470 0.002 0.000 0.327 313 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 313 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517