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 2d2g_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICGSS AGFLRAWPEF FGSRKALAEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSRAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIKVAT TGKATPFQEL DATA SEQUENCE VLKAAARASL ATGVPVTTHT SASQRDGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSAIGL EGNASALALF GTRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.690 174.700 -0.016 0.000 1.109 33 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 34 G N 1.524 110.313 108.800 -0.019 0.000 2.527 34 G HA2 -0.194 3.762 3.960 -0.005 0.000 0.218 34 G HA3 -0.194 3.762 3.960 -0.005 0.000 0.218 34 G C -0.210 174.675 174.900 -0.025 0.000 1.177 34 G CA 0.324 45.412 45.100 -0.020 0.000 0.695 34 G HN 1.098 nan 8.290 nan 0.000 0.517 35 D N 1.605 121.989 120.400 -0.028 0.000 2.488 35 D HA 0.524 5.161 4.640 -0.005 0.000 0.238 35 D C 0.675 176.950 176.300 -0.042 0.000 1.138 35 D CA 0.640 54.619 54.000 -0.035 0.000 0.873 35 D CB 0.639 41.418 40.800 -0.035 0.000 1.183 35 D HN 0.469 nan 8.370 nan 0.000 0.458 36 L N 2.595 123.790 121.223 -0.047 0.000 2.370 36 L HA 0.598 4.935 4.340 -0.005 0.000 0.266 36 L C -0.230 176.601 176.870 -0.065 0.000 1.002 36 L CA -1.136 53.671 54.840 -0.055 0.000 0.818 36 L CB 1.524 43.554 42.059 -0.047 0.000 1.325 36 L HN 0.336 nan 8.230 nan 0.000 0.418 37 I N -1.130 119.394 120.570 -0.075 0.000 2.569 37 I HA 0.490 4.656 4.170 -0.005 0.000 0.296 37 I C -0.811 175.261 176.117 -0.074 0.000 1.028 37 I CA -0.667 60.585 61.300 -0.080 0.000 1.082 37 I CB 2.006 39.954 38.000 -0.087 0.000 1.264 37 I HN 0.513 nan 8.210 nan 0.000 0.429 38 N N 3.266 121.927 118.700 -0.066 0.000 2.488 38 N HA 0.432 5.169 4.740 -0.005 0.000 0.274 38 N C -0.289 175.195 175.510 -0.044 0.000 1.111 38 N CA -0.211 52.808 53.050 -0.053 0.000 0.974 38 N CB 1.250 39.706 38.487 -0.050 0.000 1.089 38 N HN 0.851 nan 8.380 nan 0.000 0.465 39 T N -2.537 112.002 114.554 -0.026 0.000 2.910 39 T HA 0.247 4.594 4.350 -0.005 0.000 0.287 39 T C 1.274 175.980 174.700 0.010 0.000 1.050 39 T CA -0.916 61.186 62.100 0.003 0.000 1.011 39 T CB 0.970 69.860 68.868 0.038 0.000 1.195 39 T HN 0.182 nan 8.240 nan 0.000 0.540 40 V N -0.860 119.068 119.914 0.024 0.000 2.913 40 V HA 0.124 4.241 4.120 -0.005 0.000 0.260 40 V C 1.898 178.004 176.094 0.021 0.000 1.098 40 V CA 0.907 63.218 62.300 0.019 0.000 1.121 40 V CB -1.236 30.600 31.823 0.022 0.000 0.714 40 V HN 0.829 nan 8.190 nan 0.000 0.487 41 R N 0.870 121.391 120.500 0.036 0.000 2.334 41 R HA 0.521 4.858 4.340 -0.005 0.000 0.216 41 R C 0.988 177.302 176.300 0.024 0.000 0.905 41 R CA 0.539 56.659 56.100 0.034 0.000 1.064 41 R CB 0.575 30.907 30.300 0.053 0.000 1.046 41 R HN 0.747 nan 8.270 nan 0.000 0.508 42 G N 1.532 110.340 108.800 0.013 0.000 2.409 42 G HA2 -0.155 3.801 3.960 -0.005 0.000 0.421 42 G HA3 -0.155 3.801 3.960 -0.005 0.000 0.421 42 G C -2.923 171.970 174.900 -0.011 0.000 1.259 42 G CA -1.212 43.887 45.100 -0.002 0.000 1.011 42 G HN -0.083 nan 8.290 nan 0.000 0.497 43 P HA 0.523 nan 4.420 nan 0.000 0.271 43 P C -0.101 177.172 177.300 -0.045 0.000 1.216 43 P CA 0.163 63.241 63.100 -0.036 0.000 0.776 43 P CB 0.868 32.549 31.700 -0.032 0.000 0.881 44 I N -0.395 120.128 120.570 -0.079 0.000 2.828 44 I HA 0.643 4.810 4.170 -0.005 0.000 0.302 44 I C -3.013 173.043 176.117 -0.101 0.000 1.101 44 I CA -3.682 57.550 61.300 -0.113 0.000 1.031 44 I CB 2.366 40.209 38.000 -0.262 0.000 1.231 44 I HN -0.016 nan 8.210 nan 0.000 0.427 45 P HA 0.102 nan 4.420 nan 0.000 0.268 45 P C 1.023 178.275 177.300 -0.080 0.000 1.204 45 P CA -0.281 62.781 63.100 -0.063 0.000 0.768 45 P CB 1.138 32.814 31.700 -0.041 0.000 0.842 46 V N 2.708 122.584 119.914 -0.064 0.000 2.317 46 V HA -0.297 3.819 4.120 -0.005 0.000 0.251 46 V C 2.238 178.307 176.094 -0.042 0.000 1.065 46 V CA 2.867 65.133 62.300 -0.056 0.000 1.049 46 V CB -1.414 30.384 31.823 -0.042 0.000 0.651 46 V HN 0.730 nan 8.190 nan 0.000 0.450 47 S N -0.675 115.007 115.700 -0.031 0.000 2.507 47 S HA -0.154 4.313 4.470 -0.005 0.000 0.235 47 S C 1.549 176.145 174.600 -0.006 0.000 0.988 47 S CA 1.358 59.549 58.200 -0.014 0.000 0.944 47 S CB -0.386 62.809 63.200 -0.009 0.000 0.762 47 S HN 0.764 nan 8.310 nan 0.000 0.526 48 E N 0.626 120.810 120.200 -0.027 0.000 2.479 48 E HA 0.326 4.673 4.350 -0.005 0.000 0.193 48 E C 2.011 178.603 176.600 -0.013 0.000 1.049 48 E CA 0.322 56.717 56.400 -0.008 0.000 0.870 48 E CB -0.030 29.659 29.700 -0.017 0.000 0.944 48 E HN 0.692 nan 8.360 nan 0.000 0.492 49 A N 1.535 124.328 122.820 -0.046 0.000 1.933 49 A HA 0.021 4.338 4.320 -0.005 0.000 0.218 49 A C 1.609 179.255 177.584 0.103 0.000 1.175 49 A CA 1.409 53.445 52.037 -0.001 0.000 0.628 49 A CB -0.955 18.038 19.000 -0.011 0.000 0.814 49 A HN 0.363 nan 8.150 nan 0.000 0.444 50 G N -1.375 107.475 108.800 0.084 0.000 2.574 50 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.282 50 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.282 50 G C 0.026 175.021 174.900 0.158 0.000 1.257 50 G CA 0.105 45.277 45.100 0.120 0.000 0.956 50 G HN 1.102 nan 8.290 nan 0.000 0.560 51 F N 2.875 122.850 119.950 0.041 0.000 2.538 51 F HA 0.492 5.015 4.527 -0.006 0.000 0.382 51 F C 0.895 176.728 175.800 0.054 0.000 1.069 51 F CA 0.752 58.775 58.000 0.038 0.000 1.138 51 F CB 0.197 39.213 39.000 0.027 0.000 1.068 51 F HN 0.441 nan 8.300 nan 0.000 0.556 52 T N 7.824 122.524 114.554 0.242 0.000 2.812 52 T HA 0.465 4.812 4.350 -0.005 0.000 0.282 52 T C -0.390 174.431 174.700 0.201 0.000 0.990 52 T CA -0.618 61.613 62.100 0.219 0.000 0.960 52 T CB 1.073 70.009 68.868 0.114 0.000 0.948 52 T HN 0.354 nan 8.240 nan 0.000 0.438 53 L N 3.542 124.916 121.223 0.252 0.000 2.257 53 L HA 0.332 4.668 4.340 -0.005 0.000 0.290 53 L C 1.692 178.660 176.870 0.163 0.000 1.044 53 L CA -0.566 54.412 54.840 0.231 0.000 0.810 53 L CB 0.968 43.210 42.059 0.305 0.000 1.193 53 L HN 0.840 nan 8.230 nan 0.000 0.425 54 T N -2.155 112.477 114.554 0.131 0.000 3.107 54 T HA 0.001 4.348 4.350 -0.005 0.000 0.249 54 T C 0.425 175.204 174.700 0.131 0.000 1.096 54 T CA 0.282 62.456 62.100 0.123 0.000 1.012 54 T CB -0.279 68.647 68.868 0.097 0.000 0.977 54 T HN 0.602 nan 8.240 nan 0.000 0.527 55 H N 0.668 119.759 119.070 0.035 0.000 3.162 55 H HA 0.462 5.015 4.556 -0.006 0.000 0.309 55 H C -1.157 174.155 175.328 -0.028 0.000 1.156 55 H CA -0.554 55.485 56.048 -0.015 0.000 1.586 55 H CB 0.606 30.378 29.762 0.016 0.000 1.740 55 H HN 0.049 nan 8.280 nan 0.000 0.525 56 E N 2.665 122.825 120.200 -0.066 0.000 2.456 56 E HA 0.338 4.684 4.350 -0.005 0.000 0.276 56 E C -0.985 175.321 176.600 -0.489 0.000 0.981 56 E CA -0.920 55.441 56.400 -0.066 0.000 0.814 56 E CB 2.169 31.909 29.700 0.066 0.000 1.382 56 E HN 0.597 nan 8.360 nan 0.000 0.459 57 H N 0.744 119.790 119.070 -0.041 0.000 2.865 57 H HA 0.291 4.844 4.556 -0.005 0.000 0.362 57 H C 0.965 176.229 175.328 -0.108 0.000 1.114 57 H CA -0.557 55.418 56.048 -0.121 0.000 1.208 57 H CB 1.808 31.432 29.762 -0.229 0.000 1.727 57 H HN 0.279 nan 8.280 nan 0.000 0.534 58 I N 0.633 121.255 120.570 0.087 0.000 2.202 58 I HA -0.120 4.047 4.170 -0.005 0.000 0.242 58 I C 1.228 177.395 176.117 0.084 0.000 1.091 58 I CA 1.195 62.604 61.300 0.182 0.000 1.368 58 I CB -0.111 37.980 38.000 0.151 0.000 1.058 58 I HN 0.359 nan 8.210 nan 0.000 0.410 59 C N 0.830 120.121 119.300 -0.016 0.000 2.642 59 C HA 0.709 5.166 4.460 -0.005 0.000 0.344 59 C C 0.378 175.262 174.990 -0.176 0.000 1.110 59 C CA -0.665 58.289 59.018 -0.106 0.000 1.298 59 C CB 0.466 28.093 27.740 -0.188 0.000 1.827 59 C HN 0.524 nan 8.230 nan 0.000 0.467 60 G N 4.046 112.676 108.800 -0.283 0.000 2.393 60 G HA2 0.529 4.486 3.960 -0.005 0.000 0.311 60 G HA3 0.529 4.486 3.960 -0.005 0.000 0.311 60 G C -0.052 174.766 174.900 -0.136 0.000 1.067 60 G CA 0.327 45.161 45.100 -0.445 0.000 1.000 60 G HN 0.995 nan 8.290 nan 0.000 0.422 61 S N 1.264 116.853 115.700 -0.184 0.000 3.952 61 S HA 0.845 5.311 4.470 -0.005 0.000 0.293 61 S C -0.174 174.320 174.600 -0.176 0.000 1.090 61 S CA -0.372 57.760 58.200 -0.114 0.000 1.264 61 S CB 1.221 64.458 63.200 0.061 0.000 1.393 61 S HN 0.564 nan 8.310 nan 0.000 0.757 62 S N 0.361 115.987 115.700 -0.123 0.000 2.564 62 S HA 0.760 5.227 4.470 -0.005 0.000 0.274 62 S C -0.818 173.747 174.600 -0.058 0.000 1.124 62 S CA -0.226 57.919 58.200 -0.092 0.000 0.869 62 S CB 1.473 64.620 63.200 -0.089 0.000 1.105 62 S HN 1.065 nan 8.310 nan 0.000 0.472 63 A N 0.690 123.382 122.820 -0.212 0.000 2.566 63 A HA 0.460 4.776 4.320 -0.005 0.000 0.245 63 A C 1.556 179.098 177.584 -0.069 0.000 1.056 63 A CA 0.821 52.647 52.037 -0.351 0.000 0.757 63 A CB -1.264 17.211 19.000 -0.875 0.000 0.979 63 A HN 2.087 nan 8.150 nan 0.000 0.508 64 G N 1.403 110.204 108.800 0.001 0.000 2.212 64 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.266 64 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.266 64 G C 0.822 175.813 174.900 0.152 0.000 0.978 64 G CA 1.067 46.217 45.100 0.083 0.000 0.632 64 G HN 1.287 nan 8.290 nan 0.000 0.537 65 F N 0.555 120.536 119.950 0.051 0.000 2.163 65 F HA 0.258 4.782 4.527 -0.005 0.000 0.297 65 F C 2.393 178.318 175.800 0.209 0.000 1.094 65 F CA 1.950 60.023 58.000 0.122 0.000 1.290 65 F CB -0.169 38.882 39.000 0.084 0.000 1.017 65 F HN 0.206 nan 8.300 nan 0.000 0.483 66 L N 0.860 122.291 121.223 0.348 0.000 2.083 66 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 66 L C 2.513 179.468 176.870 0.142 0.000 1.083 66 L CA 1.784 56.786 54.840 0.270 0.000 0.752 66 L CB -0.870 41.270 42.059 0.134 0.000 0.899 66 L HN 0.142 nan 8.230 nan 0.000 0.433 67 R N -0.855 119.706 120.500 0.101 0.000 2.092 67 R HA -0.088 4.249 4.340 -0.005 0.000 0.231 67 R C 2.053 178.383 176.300 0.050 0.000 1.119 67 R CA 1.331 57.474 56.100 0.071 0.000 0.970 67 R CB -0.252 30.087 30.300 0.066 0.000 0.864 67 R HN 0.478 nan 8.270 nan 0.000 0.440 68 A N -0.994 121.837 122.820 0.019 0.000 1.975 68 A HA -0.054 4.263 4.320 -0.005 0.000 0.215 68 A C 0.588 178.169 177.584 -0.005 0.000 1.170 68 A CA 0.501 52.525 52.037 -0.021 0.000 0.656 68 A CB -0.013 18.959 19.000 -0.047 0.000 0.821 68 A HN 0.544 nan 8.150 nan 0.000 0.449 69 W N 0.809 121.916 121.300 -0.322 0.000 1.290 69 W HA 0.371 5.027 4.660 -0.006 0.000 0.304 69 W C -2.577 173.864 176.519 -0.130 0.000 0.858 69 W CA -2.149 54.992 57.345 -0.340 0.000 1.894 69 W CB 0.992 30.042 29.460 -0.682 0.000 1.934 69 W HN 0.138 nan 8.180 nan 0.000 0.472 70 P HA -0.171 nan 4.420 nan 0.000 0.222 70 P C 0.860 178.314 177.300 0.255 0.000 1.147 70 P CA 1.626 64.901 63.100 0.293 0.000 0.790 70 P CB 0.501 32.320 31.700 0.199 0.000 0.780 71 E N -0.735 119.575 120.200 0.184 0.000 2.265 71 E HA -0.141 4.206 4.350 -0.005 0.000 0.196 71 E C 1.613 178.138 176.600 -0.125 0.000 0.996 71 E CA 0.576 57.035 56.400 0.097 0.000 0.832 71 E CB -1.260 28.558 29.700 0.196 0.000 0.756 71 E HN 0.252 nan 8.360 nan 0.000 0.491 72 F N -0.044 119.538 119.950 -0.614 0.000 2.154 72 F HA -0.191 4.333 4.527 -0.005 0.000 0.301 72 F C 0.950 176.361 175.800 -0.648 0.000 1.087 72 F CA 1.218 58.654 58.000 -0.938 0.000 1.274 72 F CB 0.027 38.240 39.000 -1.313 0.000 1.009 72 F HN -0.023 nan 8.300 nan 0.000 0.485 73 F N 0.224 120.178 119.950 0.006 0.000 2.660 73 F HA 0.366 4.890 4.527 -0.006 0.000 0.297 73 F C 1.618 177.397 175.800 -0.034 0.000 1.132 73 F CA 0.385 58.393 58.000 0.014 0.000 1.372 73 F CB -0.035 39.044 39.000 0.132 0.000 1.003 73 F HN 0.187 nan 8.300 nan 0.000 0.524 74 G N 0.621 109.431 108.800 0.018 0.000 4.655 74 G HA2 -0.296 3.660 3.960 -0.005 0.000 0.220 74 G HA3 -0.296 3.660 3.960 -0.005 0.000 0.220 74 G C 0.323 175.269 174.900 0.077 0.000 1.403 74 G CA 0.267 45.385 45.100 0.029 0.000 0.931 74 G HN 0.853 nan 8.290 nan 0.000 0.654 75 S N -1.396 114.378 115.700 0.123 0.000 2.611 75 S HA 0.695 5.162 4.470 -0.005 0.000 0.268 75 S C 0.369 175.048 174.600 0.132 0.000 1.156 75 S CA 0.584 58.858 58.200 0.123 0.000 0.817 75 S CB 1.767 65.013 63.200 0.077 0.000 1.122 75 S HN 0.881 nan 8.310 nan 0.000 0.466 76 R N 1.079 121.644 120.500 0.108 0.000 2.091 76 R HA -0.107 4.230 4.340 -0.005 0.000 0.238 76 R C 2.174 178.494 176.300 0.033 0.000 1.136 76 R CA 1.941 58.077 56.100 0.060 0.000 0.959 76 R CB -0.475 29.855 30.300 0.049 0.000 0.856 76 R HN 0.775 nan 8.270 nan 0.000 0.437 77 K N -0.131 120.290 120.400 0.036 0.000 2.032 77 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 77 K C 1.919 178.529 176.600 0.016 0.000 1.048 77 K CA 1.655 57.953 56.287 0.020 0.000 0.927 77 K CB -0.216 32.297 32.500 0.021 0.000 0.712 77 K HN 0.269 nan 8.250 nan 0.000 0.441 78 A N 1.287 124.127 122.820 0.034 0.000 1.877 78 A HA -0.158 4.158 4.320 -0.005 0.000 0.216 78 A C 2.071 179.676 177.584 0.035 0.000 1.186 78 A CA 1.469 53.527 52.037 0.036 0.000 0.620 78 A CB -0.682 18.351 19.000 0.054 0.000 0.822 78 A HN 0.411 nan 8.150 nan 0.000 0.443 79 L N -0.128 121.124 121.223 0.048 0.000 2.012 79 L HA -0.093 4.244 4.340 -0.005 0.000 0.210 79 L C 2.682 179.542 176.870 -0.018 0.000 1.073 79 L CA 2.366 57.220 54.840 0.024 0.000 0.748 79 L CB -0.907 41.121 42.059 -0.051 0.000 0.891 79 L HN 0.349 nan 8.230 nan 0.000 0.431 80 A N -0.780 122.023 122.820 -0.029 0.000 1.883 80 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 80 A C 2.157 179.697 177.584 -0.074 0.000 1.186 80 A CA 1.937 53.946 52.037 -0.047 0.000 0.624 80 A CB -0.723 18.258 19.000 -0.031 0.000 0.822 80 A HN 0.637 nan 8.150 nan 0.000 0.444 81 E N -0.542 119.626 120.200 -0.054 0.000 2.058 81 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 81 E C 2.135 178.672 176.600 -0.105 0.000 0.997 81 E CA 1.487 57.848 56.400 -0.065 0.000 0.801 81 E CB -0.182 29.497 29.700 -0.036 0.000 0.746 81 E HN 0.679 nan 8.360 nan 0.000 0.450 82 K N 0.813 121.159 120.400 -0.089 0.000 2.032 82 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 82 K C 2.151 178.520 176.600 -0.385 0.000 1.048 82 K CA 1.346 57.561 56.287 -0.120 0.000 0.927 82 K CB -0.138 32.368 32.500 0.010 0.000 0.712 82 K HN 0.090 nan 8.250 nan 0.000 0.441 83 A N 0.545 123.096 122.820 -0.448 0.000 1.902 83 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 83 A C 2.251 179.449 177.584 -0.643 0.000 1.181 83 A CA 1.685 53.197 52.037 -0.876 0.000 0.623 83 A CB -0.649 18.182 19.000 -0.281 0.000 0.818 83 A HN 0.187 nan 8.150 nan 0.000 0.443 84 V N 0.091 119.813 119.914 -0.320 0.000 2.343 84 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 84 V C 2.651 178.625 176.094 -0.201 0.000 1.051 84 V CA 2.259 64.436 62.300 -0.206 0.000 1.036 84 V CB -0.839 30.911 31.823 -0.122 0.000 0.654 84 V HN 0.530 nan 8.190 nan 0.000 0.451 85 R N 0.116 120.492 120.500 -0.205 0.000 2.083 85 R HA -0.133 4.204 4.340 -0.005 0.000 0.237 85 R C 2.501 178.716 176.300 -0.141 0.000 1.137 85 R CA 1.619 57.633 56.100 -0.144 0.000 0.951 85 R CB -0.962 29.267 30.300 -0.118 0.000 0.851 85 R HN 0.592 nan 8.270 nan 0.000 0.434 86 G N 1.172 109.789 108.800 -0.304 0.000 2.421 86 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.216 86 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.216 86 G C 1.461 176.360 174.900 -0.001 0.000 1.171 86 G CA 0.515 45.517 45.100 -0.164 0.000 0.775 86 G HN 0.129 nan 8.290 nan 0.000 0.543 87 L N -0.399 120.743 121.223 -0.134 0.000 2.093 87 L HA 0.012 4.349 4.340 -0.005 0.000 0.208 87 L C 3.148 180.009 176.870 -0.015 0.000 1.085 87 L CA 0.758 55.596 54.840 -0.003 0.000 0.755 87 L CB -0.277 41.766 42.059 -0.027 0.000 0.904 87 L HN 0.138 nan 8.230 nan 0.000 0.435 88 R N -1.179 119.300 120.500 -0.035 0.000 2.096 88 R HA -0.198 4.139 4.340 -0.005 0.000 0.235 88 R C 2.323 178.637 176.300 0.023 0.000 1.127 88 R CA 1.320 57.409 56.100 -0.018 0.000 0.968 88 R CB -0.433 29.851 30.300 -0.026 0.000 0.861 88 R HN 0.330 nan 8.270 nan 0.000 0.440 89 H N 0.760 119.795 119.070 -0.059 0.000 2.321 89 H HA -0.004 4.549 4.556 -0.005 0.000 0.300 89 H C 1.840 177.131 175.328 -0.062 0.000 1.087 89 H CA 1.797 57.813 56.048 -0.053 0.000 1.319 89 H CB -0.194 29.544 29.762 -0.041 0.000 1.379 89 H HN 0.218 nan 8.280 nan 0.000 0.501 90 A N 0.549 123.310 122.820 -0.098 0.000 1.908 90 A HA -0.203 4.113 4.320 -0.005 0.000 0.218 90 A C 2.438 179.916 177.584 -0.176 0.000 1.181 90 A CA 1.930 53.866 52.037 -0.168 0.000 0.627 90 A CB -0.588 18.384 19.000 -0.047 0.000 0.818 90 A HN 0.422 nan 8.150 nan 0.000 0.445 91 R N 0.175 120.611 120.500 -0.107 0.000 2.073 91 R HA -0.028 4.309 4.340 -0.005 0.000 0.234 91 R C 2.154 178.384 176.300 -0.118 0.000 1.134 91 R CA 1.974 58.014 56.100 -0.100 0.000 0.952 91 R CB -0.925 29.335 30.300 -0.067 0.000 0.850 91 R HN 0.386 nan 8.270 nan 0.000 0.433 92 A N 0.162 122.916 122.820 -0.109 0.000 1.940 92 A HA -0.049 4.267 4.320 -0.005 0.000 0.219 92 A C 2.221 179.713 177.584 -0.153 0.000 1.176 92 A CA 1.736 53.712 52.037 -0.101 0.000 0.631 92 A CB -0.918 18.050 19.000 -0.054 0.000 0.814 92 A HN 0.482 nan 8.150 nan 0.000 0.446 93 A N -2.131 120.544 122.820 -0.242 0.000 2.235 93 A HA 0.400 4.716 4.320 -0.005 0.000 0.208 93 A C 1.741 179.140 177.584 -0.308 0.000 1.172 93 A CA 1.312 53.180 52.037 -0.281 0.000 0.786 93 A CB -0.778 17.998 19.000 -0.372 0.000 0.804 93 A HN 1.865 nan 8.150 nan 0.000 0.479 94 G N -2.138 106.499 108.800 -0.273 0.000 2.184 94 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.206 94 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.206 94 G C 0.114 174.799 174.900 -0.359 0.000 0.995 94 G CA -0.064 44.871 45.100 -0.276 0.000 0.651 94 G HN 0.665 nan 8.290 nan 0.000 0.511 95 V N 1.271 120.957 119.914 -0.379 0.000 2.508 95 V HA 0.296 4.412 4.120 -0.005 0.000 0.281 95 V C 1.284 177.362 176.094 -0.027 0.000 1.041 95 V CA 1.037 63.200 62.300 -0.229 0.000 1.016 95 V CB 1.412 33.145 31.823 -0.149 0.000 0.984 95 V HN 0.509 nan 8.190 nan 0.000 0.478 96 Q N 2.093 121.955 119.800 0.104 0.000 2.378 96 Q HA 0.197 4.534 4.340 -0.005 0.000 0.229 96 Q C 0.087 176.190 176.000 0.170 0.000 0.882 96 Q CA 0.427 56.299 55.803 0.115 0.000 0.936 96 Q CB 1.027 29.865 28.738 0.167 0.000 1.092 96 Q HN 0.808 nan 8.270 nan 0.000 0.535 97 T N 1.056 115.731 114.554 0.202 0.000 2.993 97 T HA 0.555 4.902 4.350 -0.005 0.000 0.312 97 T C -0.978 173.828 174.700 0.176 0.000 1.115 97 T CA -0.663 61.564 62.100 0.211 0.000 1.027 97 T CB 1.712 70.703 68.868 0.205 0.000 1.116 97 T HN 0.211 nan 8.240 nan 0.000 0.464 98 I N -0.671 119.986 120.570 0.145 0.000 2.693 98 I HA 0.887 5.054 4.170 -0.005 0.000 0.303 98 I C -1.031 175.137 176.117 0.085 0.000 1.025 98 I CA -1.287 60.090 61.300 0.128 0.000 1.086 98 I CB 1.847 39.923 38.000 0.128 0.000 1.268 98 I HN 0.285 nan 8.210 nan 0.000 0.440 99 V N 3.790 123.740 119.914 0.061 0.000 2.333 99 V HA 0.220 4.337 4.120 -0.005 0.000 0.274 99 V C -0.298 175.753 176.094 -0.072 0.000 1.028 99 V CA -0.238 62.066 62.300 0.006 0.000 0.851 99 V CB 0.810 32.647 31.823 0.024 0.000 1.000 99 V HN 0.735 nan 8.190 nan 0.000 0.456 100 D N 4.521 124.871 120.400 -0.083 0.000 2.365 100 D HA 0.105 4.742 4.640 -0.005 0.000 0.237 100 D C 0.799 176.969 176.300 -0.217 0.000 1.190 100 D CA -0.254 53.651 54.000 -0.158 0.000 0.867 100 D CB 1.783 42.543 40.800 -0.066 0.000 1.050 100 D HN 0.461 nan 8.370 nan 0.000 0.491 101 V N 1.639 121.305 119.914 -0.413 0.000 3.490 101 V HA 0.218 4.335 4.120 -0.005 0.000 0.315 101 V C 0.450 176.416 176.094 -0.214 0.000 1.284 101 V CA -0.575 61.512 62.300 -0.355 0.000 1.233 101 V CB -0.854 30.645 31.823 -0.541 0.000 1.101 101 V HN 0.279 nan 8.190 nan 0.000 0.425 102 S N 2.782 118.412 115.700 -0.116 0.000 2.488 102 S HA 0.370 4.837 4.470 -0.005 0.000 0.278 102 S C 0.896 175.473 174.600 -0.039 0.000 1.259 102 S CA 0.286 58.464 58.200 -0.037 0.000 1.061 102 S CB 0.612 63.814 63.200 0.003 0.000 0.910 102 S HN 0.893 nan 8.310 nan 0.000 0.491 103 T N 0.835 115.372 114.554 -0.028 0.000 2.810 103 T HA 0.352 4.699 4.350 -0.005 0.000 0.277 103 T C 1.026 175.826 174.700 0.167 0.000 0.973 103 T CA -0.770 61.390 62.100 0.100 0.000 0.949 103 T CB 0.100 69.076 68.868 0.180 0.000 1.075 103 T HN 0.375 nan 8.240 nan 0.000 0.537 104 F N 2.155 122.210 119.950 0.174 0.000 2.063 104 F HA -0.275 4.249 4.527 -0.006 0.000 0.297 104 F C 2.042 177.928 175.800 0.144 0.000 1.099 104 F CA 2.652 60.775 58.000 0.205 0.000 1.220 104 F CB -0.496 38.704 39.000 0.334 0.000 0.972 104 F HN 0.771 nan 8.300 nan 0.000 0.487 105 D N -0.227 120.229 120.400 0.092 0.000 2.349 105 D HA -0.090 4.547 4.640 -0.005 0.000 0.224 105 D C 1.808 178.095 176.300 -0.022 0.000 1.029 105 D CA 0.711 54.704 54.000 -0.011 0.000 0.879 105 D CB -0.834 40.123 40.800 0.262 0.000 0.906 105 D HN 0.496 nan 8.370 nan 0.000 0.528 106 I N 0.421 120.904 120.570 -0.146 0.000 3.684 106 I HA 0.133 4.300 4.170 -0.005 0.000 0.304 106 I C 1.393 177.366 176.117 -0.240 0.000 1.278 106 I CA 0.335 61.403 61.300 -0.386 0.000 1.272 106 I CB -0.217 37.412 38.000 -0.618 0.000 1.029 106 I HN 0.119 nan 8.210 nan 0.000 0.458 107 G N 2.410 111.099 108.800 -0.184 0.000 2.198 107 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.260 107 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.260 107 G C 0.541 175.401 174.900 -0.067 0.000 1.025 107 G CA 0.020 45.044 45.100 -0.127 0.000 0.769 107 G HN 0.518 nan 8.290 nan 0.000 0.507 108 R N 0.547 121.016 120.500 -0.052 0.000 2.474 108 R HA 0.042 4.378 4.340 -0.005 0.000 0.290 108 R C -0.896 175.419 176.300 0.025 0.000 0.918 108 R CA 0.961 57.060 56.100 -0.003 0.000 1.130 108 R CB 0.179 30.503 30.300 0.039 0.000 0.881 108 R HN 0.193 nan 8.270 nan 0.000 0.416 109 D N 5.108 125.517 120.400 0.016 0.000 2.446 109 D HA 0.042 4.678 4.640 -0.005 0.000 0.251 109 D C 0.676 176.994 176.300 0.029 0.000 1.137 109 D CA -0.325 53.692 54.000 0.029 0.000 0.890 109 D CB 1.651 42.457 40.800 0.010 0.000 1.071 109 D HN 0.370 nan 8.370 nan 0.000 0.528 110 V N 5.010 124.951 119.914 0.044 0.000 2.515 110 V HA -0.171 3.946 4.120 -0.005 0.000 0.250 110 V C 2.251 178.361 176.094 0.027 0.000 1.058 110 V CA 1.658 63.979 62.300 0.035 0.000 1.064 110 V CB -0.154 31.694 31.823 0.042 0.000 0.675 110 V HN 0.456 nan 8.190 nan 0.000 0.461 111 R N -0.745 119.773 120.500 0.030 0.000 2.081 111 R HA -0.138 4.198 4.340 -0.005 0.000 0.235 111 R C 2.142 178.451 176.300 0.015 0.000 1.131 111 R CA 1.755 57.869 56.100 0.023 0.000 0.960 111 R CB -0.511 29.805 30.300 0.027 0.000 0.856 111 R HN 0.475 nan 8.270 nan 0.000 0.436 112 L N 0.750 121.979 121.223 0.012 0.000 2.017 112 L HA -0.156 4.180 4.340 -0.005 0.000 0.208 112 L C 1.785 178.658 176.870 0.005 0.000 1.073 112 L CA 1.679 56.520 54.840 0.001 0.000 0.745 112 L CB -0.431 41.620 42.059 -0.013 0.000 0.894 112 L HN 0.050 nan 8.230 nan 0.000 0.432 113 L N 0.017 121.248 121.223 0.013 0.000 2.012 113 L HA -0.162 4.174 4.340 -0.005 0.000 0.210 113 L C 2.719 179.599 176.870 0.017 0.000 1.073 113 L CA 2.093 56.945 54.840 0.020 0.000 0.748 113 L CB -1.637 40.435 42.059 0.022 0.000 0.891 113 L HN 0.371 nan 8.230 nan 0.000 0.431 114 A N -1.051 121.778 122.820 0.015 0.000 1.902 114 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 114 A C 2.360 179.947 177.584 0.005 0.000 1.181 114 A CA 1.811 53.855 52.037 0.013 0.000 0.623 114 A CB -0.599 18.409 19.000 0.013 0.000 0.818 114 A HN 0.509 nan 8.150 nan 0.000 0.443 115 E N 0.080 120.282 120.200 0.002 0.000 2.051 115 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 115 E C 2.004 178.595 176.600 -0.014 0.000 0.991 115 E CA 2.087 58.483 56.400 -0.005 0.000 0.799 115 E CB -0.204 29.492 29.700 -0.006 0.000 0.748 115 E HN 0.549 nan 8.360 nan 0.000 0.449 116 V N -1.203 118.702 119.914 -0.015 0.000 2.591 116 V HA -0.111 4.005 4.120 -0.005 0.000 0.249 116 V C 2.340 178.419 176.094 -0.026 0.000 1.053 116 V CA 1.801 64.084 62.300 -0.029 0.000 1.068 116 V CB -0.442 31.361 31.823 -0.033 0.000 0.689 116 V HN 0.209 nan 8.190 nan 0.000 0.462 117 S N 0.719 116.414 115.700 -0.009 0.000 2.356 117 S HA -0.276 4.191 4.470 -0.005 0.000 0.223 117 S C 2.315 176.896 174.600 -0.031 0.000 1.032 117 S CA 2.042 60.236 58.200 -0.011 0.000 1.005 117 S CB -0.541 62.666 63.200 0.011 0.000 0.867 117 S HN 0.734 nan 8.310 nan 0.000 0.449 118 R N 0.450 120.937 120.500 -0.021 0.000 2.073 118 R HA -0.023 4.314 4.340 -0.005 0.000 0.234 118 R C 2.411 178.691 176.300 -0.034 0.000 1.134 118 R CA 1.499 57.584 56.100 -0.024 0.000 0.952 118 R CB -0.759 29.533 30.300 -0.013 0.000 0.850 118 R HN 0.462 nan 8.270 nan 0.000 0.433 119 A N 0.244 123.044 122.820 -0.034 0.000 1.930 119 A HA -0.020 4.297 4.320 -0.005 0.000 0.217 119 A C 2.126 179.681 177.584 -0.048 0.000 1.175 119 A CA 1.602 53.616 52.037 -0.039 0.000 0.627 119 A CB -0.452 18.523 19.000 -0.041 0.000 0.815 119 A HN 0.537 nan 8.150 nan 0.000 0.443 120 A N -1.553 121.234 122.820 -0.055 0.000 2.267 120 A HA 0.339 4.656 4.320 -0.005 0.000 0.213 120 A C 0.708 178.251 177.584 -0.068 0.000 1.192 120 A CA 0.961 52.961 52.037 -0.061 0.000 0.851 120 A CB -0.213 18.748 19.000 -0.065 0.000 0.881 120 A HN 0.512 nan 8.150 nan 0.000 0.494 121 D N -0.847 119.506 120.400 -0.079 0.000 2.697 121 D HA -0.128 4.509 4.640 -0.005 0.000 0.238 121 D C -0.813 175.386 176.300 -0.168 0.000 1.152 121 D CA 0.903 54.833 54.000 -0.117 0.000 0.666 121 D CB -1.400 39.343 40.800 -0.095 0.000 1.037 121 D HN 0.198 nan 8.370 nan 0.000 0.423 122 V N 2.849 122.669 119.914 -0.158 0.000 2.577 122 V HA 0.296 4.413 4.120 -0.005 0.000 0.303 122 V C 0.313 176.324 176.094 -0.138 0.000 1.042 122 V CA -0.991 61.218 62.300 -0.151 0.000 0.872 122 V CB 1.960 33.759 31.823 -0.040 0.000 0.998 122 V HN 0.253 nan 8.190 nan 0.000 0.423 123 H N 4.406 123.493 119.070 0.028 0.000 2.848 123 H HA 0.359 4.912 4.556 -0.005 0.000 0.341 123 H C -0.737 174.610 175.328 0.030 0.000 1.060 123 H CA 0.229 56.292 56.048 0.025 0.000 1.444 123 H CB 1.135 30.913 29.762 0.025 0.000 1.446 123 H HN 0.332 nan 8.280 nan 0.000 0.583 124 I N 3.101 123.757 120.570 0.143 0.000 2.447 124 I HA 0.077 4.244 4.170 -0.005 0.000 0.287 124 I C -0.189 175.962 176.117 0.057 0.000 1.023 124 I CA -0.431 60.921 61.300 0.086 0.000 1.083 124 I CB 1.838 39.873 38.000 0.060 0.000 1.245 124 I HN 0.199 nan 8.210 nan 0.000 0.434 125 V N 5.751 125.686 119.914 0.035 0.000 2.432 125 V HA 0.733 4.850 4.120 -0.005 0.000 0.275 125 V C 0.647 176.729 176.094 -0.019 0.000 1.043 125 V CA -0.509 61.790 62.300 -0.001 0.000 0.925 125 V CB 1.094 32.908 31.823 -0.014 0.000 0.985 125 V HN 0.851 nan 8.190 nan 0.000 0.466 126 A N 4.362 127.167 122.820 -0.025 0.000 2.264 126 A HA 0.923 5.240 4.320 -0.005 0.000 0.304 126 A C 0.187 177.739 177.584 -0.054 0.000 1.100 126 A CA -0.086 51.932 52.037 -0.032 0.000 0.839 126 A CB 1.028 20.020 19.000 -0.014 0.000 1.121 126 A HN 1.240 nan 8.150 nan 0.000 0.496 127 A N -0.178 122.608 122.820 -0.057 0.000 2.356 127 A HA 0.769 5.085 4.320 -0.005 0.000 0.323 127 A C 0.140 177.685 177.584 -0.066 0.000 1.119 127 A CA 0.013 52.003 52.037 -0.078 0.000 0.790 127 A CB 1.302 20.248 19.000 -0.091 0.000 1.273 127 A HN 1.095 nan 8.150 nan 0.000 0.452 128 T N -0.672 113.809 114.554 -0.122 0.000 2.819 128 T HA 0.780 5.126 4.350 -0.005 0.000 0.271 128 T C 0.528 175.065 174.700 -0.272 0.000 0.986 128 T CA 0.970 62.977 62.100 -0.156 0.000 0.989 128 T CB 0.842 69.581 68.868 -0.215 0.000 1.396 128 T HN 2.664 nan 8.240 nan 0.000 0.597 129 G N -0.314 108.147 108.800 -0.565 0.000 2.526 129 G HA2 0.061 4.018 3.960 -0.005 0.000 0.250 129 G HA3 0.061 4.018 3.960 -0.005 0.000 0.250 129 G C -1.726 173.181 174.900 0.012 0.000 1.289 129 G CA -0.344 44.258 45.100 -0.829 0.000 0.947 129 G HN 0.879 nan 8.290 nan 0.000 0.517 130 L N -1.340 119.993 121.223 0.182 0.000 2.455 130 L HA 0.629 4.966 4.340 -0.005 0.000 0.264 130 L C 0.114 177.203 176.870 0.364 0.000 0.968 130 L CA -0.777 54.298 54.840 0.392 0.000 0.827 130 L CB 2.155 44.532 42.059 0.531 0.000 1.317 130 L HN 0.844 nan 8.230 nan 0.000 0.407 131 W N 2.682 124.056 121.300 0.123 0.000 1.896 131 W HA 0.304 4.963 4.660 -0.002 0.000 0.557 131 W C 0.825 177.391 176.519 0.078 0.000 2.048 131 W CA -0.130 57.222 57.345 0.012 0.000 2.331 131 W CB 0.294 29.651 29.460 -0.171 0.000 2.223 131 W HN 0.362 nan 8.180 nan 0.000 0.777 132 F N 0.698 120.343 119.950 -0.509 0.000 2.668 132 F HA 0.307 4.832 4.527 -0.003 0.000 0.297 132 F C 0.235 175.819 175.800 -0.360 0.000 1.124 132 F CA -0.497 57.217 58.000 -0.478 0.000 1.353 132 F CB -0.587 38.022 39.000 -0.652 0.000 0.992 132 F HN 0.051 nan 8.300 nan 0.000 0.524 133 D N 2.138 122.452 120.400 -0.142 0.000 2.891 133 D HA 0.242 4.879 4.640 -0.005 0.000 0.332 133 D C -2.706 173.683 176.300 0.149 0.000 1.369 133 D CA -2.050 51.974 54.000 0.040 0.000 0.827 133 D CB 0.456 41.301 40.800 0.076 0.000 1.141 133 D HN 0.069 nan 8.370 nan 0.000 0.464 134 P HA 0.219 nan 4.420 nan 0.000 0.271 134 P C -2.560 174.793 177.300 0.088 0.000 1.216 134 P CA -1.047 62.178 63.100 0.207 0.000 0.771 134 P CB 0.939 32.803 31.700 0.273 0.000 0.864 135 P HA 0.187 nan 4.420 nan 0.000 0.277 135 P C 1.252 178.532 177.300 -0.033 0.000 1.271 135 P CA -0.453 62.682 63.100 0.058 0.000 0.795 135 P CB 1.143 32.920 31.700 0.129 0.000 1.101 136 L N 0.110 121.306 121.223 -0.045 0.000 2.081 136 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 136 L C 2.586 179.391 176.870 -0.109 0.000 1.080 136 L CA 1.850 56.634 54.840 -0.093 0.000 0.754 136 L CB -0.976 41.047 42.059 -0.059 0.000 0.893 136 L HN 0.380 nan 8.230 nan 0.000 0.433 137 S N -0.955 114.706 115.700 -0.065 0.000 2.440 137 S HA -0.125 4.342 4.470 -0.005 0.000 0.238 137 S C 1.890 176.409 174.600 -0.135 0.000 1.010 137 S CA 1.092 59.242 58.200 -0.084 0.000 0.972 137 S CB -0.058 63.108 63.200 -0.058 0.000 0.774 137 S HN 0.295 nan 8.310 nan 0.000 0.501 138 M N 0.682 120.198 119.600 -0.139 0.000 2.429 138 M HA 0.173 4.650 4.480 -0.005 0.000 0.265 138 M C 1.948 178.045 176.300 -0.340 0.000 1.120 138 M CA 0.947 56.163 55.300 -0.141 0.000 1.173 138 M CB -0.994 31.607 32.600 0.002 0.000 1.343 138 M HN 0.192 nan 8.290 nan 0.000 0.464 139 R N -0.081 120.039 120.500 -0.633 0.000 2.159 139 R HA -0.051 4.286 4.340 -0.005 0.000 0.237 139 R C 1.657 177.626 176.300 -0.551 0.000 1.131 139 R CA 0.915 56.322 56.100 -1.155 0.000 0.982 139 R CB -0.180 29.694 30.300 -0.711 0.000 0.868 139 R HN 0.320 nan 8.270 nan 0.000 0.453 140 M N 0.444 119.889 119.600 -0.258 0.000 2.618 140 M HA 0.053 4.530 4.480 -0.005 0.000 0.240 140 M C 0.254 176.539 176.300 -0.024 0.000 1.123 140 M CA 0.584 55.821 55.300 -0.106 0.000 1.060 140 M CB -0.124 32.426 32.600 -0.083 0.000 1.535 140 M HN -0.096 nan 8.290 nan 0.000 0.507 141 R N 1.138 121.652 120.500 0.024 0.000 2.500 141 R HA 0.346 4.683 4.340 -0.005 0.000 0.275 141 R C 0.627 177.005 176.300 0.131 0.000 1.051 141 R CA -0.062 56.080 56.100 0.070 0.000 1.088 141 R CB 0.637 30.967 30.300 0.050 0.000 1.063 141 R HN 0.225 nan 8.270 nan 0.000 0.511 142 S N -0.497 115.239 115.700 0.059 0.000 2.669 142 S HA 0.071 4.537 4.470 -0.005 0.000 0.270 142 S C 1.289 175.898 174.600 0.015 0.000 1.225 142 S CA -0.678 57.549 58.200 0.045 0.000 0.991 142 S CB 1.225 64.436 63.200 0.019 0.000 0.987 142 S HN 0.405 nan 8.310 nan 0.000 0.552 143 V N 1.184 121.098 119.914 0.001 0.000 2.332 143 V HA -0.184 3.933 4.120 -0.005 0.000 0.248 143 V C 2.295 178.363 176.094 -0.044 0.000 1.055 143 V CA 2.646 64.928 62.300 -0.029 0.000 1.038 143 V CB -1.235 30.582 31.823 -0.010 0.000 0.651 143 V HN 0.954 nan 8.190 nan 0.000 0.450 144 E N 0.200 120.385 120.200 -0.024 0.000 2.058 144 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 144 E C 2.175 178.748 176.600 -0.045 0.000 0.997 144 E CA 2.002 58.386 56.400 -0.026 0.000 0.801 144 E CB -0.272 29.421 29.700 -0.012 0.000 0.746 144 E HN 0.749 nan 8.360 nan 0.000 0.450 145 E N 0.144 120.318 120.200 -0.043 0.000 2.072 145 E HA -0.142 4.204 4.350 -0.005 0.000 0.191 145 E C 2.108 178.649 176.600 -0.097 0.000 0.985 145 E CA 0.793 57.163 56.400 -0.049 0.000 0.801 145 E CB -0.117 29.562 29.700 -0.034 0.000 0.750 145 E HN 0.199 nan 8.360 nan 0.000 0.452 146 L N 0.633 121.759 121.223 -0.163 0.000 2.046 146 L HA -0.192 4.144 4.340 -0.005 0.000 0.208 146 L C 2.561 179.052 176.870 -0.633 0.000 1.077 146 L CA 1.252 55.845 54.840 -0.412 0.000 0.747 146 L CB -0.682 41.122 42.059 -0.424 0.000 0.896 146 L HN 0.181 nan 8.230 nan 0.000 0.432 147 T N -1.199 113.161 114.554 -0.323 0.000 2.720 147 T HA -0.209 4.137 4.350 -0.005 0.000 0.268 147 T C 1.940 176.584 174.700 -0.093 0.000 1.037 147 T CA 1.113 63.114 62.100 -0.165 0.000 1.144 147 T CB -0.151 68.690 68.868 -0.044 0.000 0.864 147 T HN 0.275 nan 8.240 nan 0.000 0.444 148 Q N 0.128 119.886 119.800 -0.070 0.000 2.084 148 Q HA -0.000 4.337 4.340 -0.005 0.000 0.202 148 Q C 2.055 178.066 176.000 0.018 0.000 0.978 148 Q CA 1.109 56.902 55.803 -0.017 0.000 0.844 148 Q CB -0.726 28.007 28.738 -0.009 0.000 0.898 148 Q HN 0.570 nan 8.270 nan 0.000 0.426 149 F N 0.852 120.714 119.950 -0.147 0.000 2.102 149 F HA -0.223 4.300 4.527 -0.005 0.000 0.298 149 F C 1.778 177.639 175.800 0.102 0.000 1.105 149 F CA 1.102 59.053 58.000 -0.081 0.000 1.239 149 F CB -0.332 38.579 39.000 -0.148 0.000 0.991 149 F HN -0.061 nan 8.300 nan 0.000 0.474 150 F N 0.582 120.449 119.950 -0.139 0.000 2.134 150 F HA -0.166 4.358 4.527 -0.006 0.000 0.299 150 F C 2.389 178.075 175.800 -0.190 0.000 1.097 150 F CA 0.959 58.828 58.000 -0.220 0.000 1.264 150 F CB -1.681 37.294 39.000 -0.042 0.000 1.001 150 F HN 0.010 nan 8.300 nan 0.000 0.479 151 L N -0.399 120.868 121.223 0.073 0.000 2.042 151 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 151 L C 2.740 179.603 176.870 -0.011 0.000 1.076 151 L CA 1.402 56.256 54.840 0.023 0.000 0.749 151 L CB -0.641 41.431 42.059 0.022 0.000 0.893 151 L HN 0.080 nan 8.230 nan 0.000 0.432 152 R N 0.642 121.115 120.500 -0.046 0.000 2.094 152 R HA -0.214 4.123 4.340 -0.005 0.000 0.239 152 R C 2.072 178.359 176.300 -0.022 0.000 1.137 152 R CA 2.025 58.103 56.100 -0.037 0.000 0.943 152 R CB -0.195 30.060 30.300 -0.076 0.000 0.850 152 R HN 0.455 nan 8.270 nan 0.000 0.433 153 E N -0.090 120.015 120.200 -0.158 0.000 2.150 153 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 153 E C 2.088 178.649 176.600 -0.066 0.000 0.985 153 E CA 1.217 57.537 56.400 -0.132 0.000 0.814 153 E CB -0.032 29.506 29.700 -0.271 0.000 0.752 153 E HN 0.473 nan 8.360 nan 0.000 0.466 154 I N 0.709 121.245 120.570 -0.057 0.000 2.277 154 I HA -0.226 3.941 4.170 -0.005 0.000 0.243 154 I C 2.345 178.448 176.117 -0.022 0.000 1.094 154 I CA 1.135 62.410 61.300 -0.043 0.000 1.393 154 I CB -0.007 37.969 38.000 -0.039 0.000 1.078 154 I HN 0.015 nan 8.210 nan 0.000 0.417 155 Q N -1.211 118.592 119.800 0.004 0.000 2.324 155 Q HA -0.061 4.276 4.340 -0.005 0.000 0.207 155 Q C 2.062 178.090 176.000 0.046 0.000 0.928 155 Q CA 0.554 56.368 55.803 0.018 0.000 0.890 155 Q CB 0.196 28.950 28.738 0.026 0.000 1.001 155 Q HN 0.540 nan 8.270 nan 0.000 0.517 156 H N -0.377 118.677 119.070 -0.027 0.000 2.379 156 H HA 0.224 4.776 4.556 -0.005 0.000 0.308 156 H C 0.267 175.586 175.328 -0.015 0.000 1.047 156 H CA 1.641 57.679 56.048 -0.017 0.000 1.371 156 H CB 1.067 30.822 29.762 -0.011 0.000 1.449 156 H HN 0.199 nan 8.280 nan 0.000 0.564 157 G N 0.545 109.348 108.800 0.005 0.000 2.317 157 G HA2 0.073 4.030 3.960 -0.005 0.000 0.445 157 G HA3 0.073 4.030 3.960 -0.005 0.000 0.445 157 G C -1.317 173.641 174.900 0.097 0.000 1.486 157 G CA -0.334 44.738 45.100 -0.047 0.000 0.991 157 G HN 0.227 nan 8.290 nan 0.000 0.660 158 I N 2.101 122.701 120.570 0.050 0.000 2.416 158 I HA 0.324 4.491 4.170 -0.005 0.000 0.288 158 I C 1.151 177.341 176.117 0.122 0.000 1.051 158 I CA 0.251 61.602 61.300 0.084 0.000 1.375 158 I CB 0.824 38.863 38.000 0.064 0.000 1.407 158 I HN 0.969 nan 8.210 nan 0.000 0.516 159 E N 3.581 123.881 120.200 0.167 0.000 3.304 159 E HA -0.322 4.025 4.350 -0.005 0.000 0.365 159 E C 0.009 176.709 176.600 0.166 0.000 1.512 159 E CA 1.719 58.220 56.400 0.168 0.000 1.642 159 E CB -0.517 29.272 29.700 0.149 0.000 1.738 159 E HN 0.936 nan 8.360 nan 0.000 0.483 160 D N 0.210 120.685 120.400 0.124 0.000 2.463 160 D HA 0.045 4.682 4.640 -0.005 0.000 0.224 160 D C 1.012 177.345 176.300 0.056 0.000 1.174 160 D CA 0.931 54.996 54.000 0.108 0.000 0.829 160 D CB -0.087 40.767 40.800 0.090 0.000 0.993 160 D HN 0.411 nan 8.370 nan 0.000 0.497 161 T N -4.398 110.181 114.554 0.041 0.000 3.057 161 T HA 0.293 4.640 4.350 -0.005 0.000 0.254 161 T C 1.866 176.550 174.700 -0.027 0.000 1.094 161 T CA 0.649 62.756 62.100 0.013 0.000 1.088 161 T CB -0.165 68.718 68.868 0.024 0.000 0.934 161 T HN 0.296 nan 8.240 nan 0.000 0.497 162 G N 1.596 110.351 108.800 -0.075 0.000 2.189 162 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.267 162 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.267 162 G C 0.094 174.946 174.900 -0.080 0.000 0.975 162 G CA 0.311 45.335 45.100 -0.127 0.000 0.644 162 G HN 0.680 nan 8.290 nan 0.000 0.537 163 I N 1.378 121.924 120.570 -0.041 0.000 2.452 163 I HA 0.265 4.432 4.170 -0.005 0.000 0.287 163 I C 1.050 177.150 176.117 -0.029 0.000 1.079 163 I CA -0.213 61.072 61.300 -0.025 0.000 1.387 163 I CB 0.568 38.566 38.000 -0.004 0.000 1.404 163 I HN 0.059 nan 8.210 nan 0.000 0.522 164 R N 5.284 125.762 120.500 -0.036 0.000 2.312 164 R HA 0.618 4.955 4.340 -0.005 0.000 0.311 164 R C -0.182 176.093 176.300 -0.042 0.000 1.004 164 R CA -0.783 55.293 56.100 -0.040 0.000 0.902 164 R CB 1.468 31.741 30.300 -0.046 0.000 1.073 164 R HN 0.714 nan 8.270 nan 0.000 0.457 165 A N 1.515 124.305 122.820 -0.050 0.000 2.511 165 A HA 0.269 4.586 4.320 -0.005 0.000 0.242 165 A C 1.080 178.618 177.584 -0.077 0.000 1.069 165 A CA 0.172 52.171 52.037 -0.064 0.000 0.763 165 A CB 0.288 19.238 19.000 -0.082 0.000 1.001 165 A HN 0.959 nan 8.150 nan 0.000 0.498 166 G N 0.860 109.610 108.800 -0.084 0.000 3.324 166 G HA2 0.455 4.412 3.960 -0.005 0.000 0.251 166 G HA3 0.455 4.412 3.960 -0.005 0.000 0.251 166 G C 0.023 174.835 174.900 -0.145 0.000 1.072 166 G CA 0.285 45.322 45.100 -0.105 0.000 0.787 166 G HN 0.725 nan 8.290 nan 0.000 0.537 167 I N -0.300 120.184 120.570 -0.142 0.000 2.984 167 I HA 0.482 4.649 4.170 -0.005 0.000 0.303 167 I C -1.734 174.286 176.117 -0.162 0.000 1.381 167 I CA -1.319 59.878 61.300 -0.171 0.000 0.988 167 I CB 2.712 40.628 38.000 -0.140 0.000 1.307 167 I HN -0.140 nan 8.210 nan 0.000 0.460 168 I N 5.013 125.479 120.570 -0.173 0.000 2.382 168 I HA 0.384 4.550 4.170 -0.005 0.000 0.286 168 I C -0.790 175.243 176.117 -0.140 0.000 1.002 168 I CA -0.628 60.543 61.300 -0.214 0.000 1.135 168 I CB 1.595 39.446 38.000 -0.248 0.000 1.288 168 I HN 0.297 nan 8.210 nan 0.000 0.448 169 K N 7.251 127.574 120.400 -0.128 0.000 2.213 169 K HA 0.704 5.020 4.320 -0.005 0.000 0.270 169 K C -0.866 175.760 176.600 0.044 0.000 1.002 169 K CA -0.483 55.796 56.287 -0.014 0.000 0.868 169 K CB 1.251 33.744 32.500 -0.012 0.000 1.093 169 K HN 0.478 nan 8.250 nan 0.000 0.454 170 V N -0.054 119.953 119.914 0.155 0.000 3.158 170 V HA 1.018 5.135 4.120 -0.005 0.000 0.311 170 V C -1.033 175.242 176.094 0.301 0.000 1.181 170 V CA -0.846 61.585 62.300 0.218 0.000 1.054 170 V CB 1.520 33.485 31.823 0.238 0.000 1.085 170 V HN 0.890 nan 8.190 nan 0.000 0.446 171 A N 0.981 123.970 122.820 0.281 0.000 2.540 171 A HA 0.918 5.235 4.320 -0.005 0.000 0.297 171 A C -0.395 177.321 177.584 0.220 0.000 1.056 171 A CA 0.042 52.275 52.037 0.326 0.000 0.700 171 A CB 1.632 20.833 19.000 0.336 0.000 1.280 171 A HN 2.029 nan 8.150 nan 0.000 0.398 172 T N -1.292 113.395 114.554 0.222 0.000 2.916 172 T HA 0.796 5.143 4.350 -0.005 0.000 0.292 172 T C -0.250 174.517 174.700 0.112 0.000 1.055 172 T CA -0.052 62.115 62.100 0.111 0.000 1.009 172 T CB 1.722 70.621 68.868 0.051 0.000 1.118 172 T HN 1.608 nan 8.240 nan 0.000 0.497 173 T N -1.120 113.409 114.554 -0.041 0.000 3.317 173 T HA 0.680 5.027 4.350 -0.005 0.000 0.361 173 T C 0.729 175.377 174.700 -0.087 0.000 1.499 173 T CA 0.044 62.083 62.100 -0.102 0.000 1.529 173 T CB -0.231 68.416 68.868 -0.367 0.000 0.997 173 T HN 1.994 nan 8.240 nan 0.000 0.624 174 G N 2.049 110.820 108.800 -0.048 0.000 2.512 174 G HA2 -0.116 3.840 3.960 -0.005 0.000 0.210 174 G HA3 -0.116 3.840 3.960 -0.005 0.000 0.210 174 G C -0.528 174.345 174.900 -0.044 0.000 1.295 174 G CA -0.590 44.477 45.100 -0.055 0.000 0.934 174 G HN 0.835 nan 8.290 nan 0.000 0.554 175 K N 0.784 121.157 120.400 -0.045 0.000 2.489 175 K HA 0.483 4.800 4.320 -0.005 0.000 0.278 175 K C 0.908 177.490 176.600 -0.031 0.000 1.000 175 K CA 0.391 56.655 56.287 -0.038 0.000 1.012 175 K CB 0.190 32.669 32.500 -0.035 0.000 0.903 175 K HN 1.574 nan 8.250 nan 0.000 0.485 176 A N 3.778 126.580 122.820 -0.030 0.000 2.511 176 A HA 0.084 4.400 4.320 -0.005 0.000 0.242 176 A C 0.386 177.968 177.584 -0.004 0.000 1.069 176 A CA 0.151 52.176 52.037 -0.021 0.000 0.763 176 A CB -0.163 18.812 19.000 -0.041 0.000 1.001 176 A HN 0.888 nan 8.150 nan 0.000 0.498 177 T N 1.140 115.705 114.554 0.020 0.000 2.802 177 T HA 0.288 4.635 4.350 -0.005 0.000 0.305 177 T C -1.717 173.017 174.700 0.056 0.000 1.053 177 T CA -0.830 61.298 62.100 0.046 0.000 1.058 177 T CB 0.268 69.189 68.868 0.088 0.000 0.988 177 T HN 0.371 nan 8.240 nan 0.000 0.539 178 P HA -0.080 nan 4.420 nan 0.000 0.216 178 P C 1.212 178.579 177.300 0.111 0.000 1.153 178 P CA 0.771 63.914 63.100 0.073 0.000 0.858 178 P CB -0.139 31.607 31.700 0.077 0.000 0.789 179 F N 0.596 120.559 119.950 0.022 0.000 2.102 179 F HA -0.180 4.343 4.527 -0.007 0.000 0.298 179 F C 2.169 178.004 175.800 0.058 0.000 1.105 179 F CA 1.610 59.632 58.000 0.037 0.000 1.239 179 F CB -0.986 38.039 39.000 0.041 0.000 0.991 179 F HN -0.110 nan 8.300 nan 0.000 0.474 180 Q N 0.145 119.917 119.800 -0.048 0.000 2.135 180 Q HA -0.231 4.106 4.340 -0.005 0.000 0.204 180 Q C 2.105 178.024 176.000 -0.136 0.000 0.981 180 Q CA 2.006 57.738 55.803 -0.118 0.000 0.856 180 Q CB -0.336 28.409 28.738 0.013 0.000 0.902 180 Q HN 0.569 nan 8.270 nan 0.000 0.425 181 E N 0.530 120.676 120.200 -0.091 0.000 2.070 181 E HA -0.216 4.131 4.350 -0.005 0.000 0.197 181 E C 2.052 178.596 176.600 -0.094 0.000 1.004 181 E CA 1.141 57.491 56.400 -0.083 0.000 0.805 181 E CB -0.217 29.456 29.700 -0.046 0.000 0.744 181 E HN 0.385 nan 8.360 nan 0.000 0.451 182 L N 0.604 121.746 121.223 -0.135 0.000 2.046 182 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 182 L C 2.568 179.348 176.870 -0.149 0.000 1.077 182 L CA 0.719 55.478 54.840 -0.135 0.000 0.747 182 L CB -0.646 41.329 42.059 -0.140 0.000 0.896 182 L HN 0.037 nan 8.230 nan 0.000 0.432 183 V N 0.079 119.823 119.914 -0.283 0.000 2.295 183 V HA -0.284 3.832 4.120 -0.005 0.000 0.246 183 V C 2.473 178.659 176.094 0.154 0.000 1.049 183 V CA 1.629 63.887 62.300 -0.070 0.000 1.024 183 V CB -0.417 31.324 31.823 -0.137 0.000 0.648 183 V HN 0.248 nan 8.190 nan 0.000 0.447 184 L N -0.380 120.886 121.223 0.072 0.000 2.083 184 L HA -0.158 4.179 4.340 -0.005 0.000 0.209 184 L C 2.385 179.401 176.870 0.243 0.000 1.083 184 L CA 1.876 56.812 54.840 0.160 0.000 0.752 184 L CB -0.741 41.225 42.059 -0.154 0.000 0.899 184 L HN 0.267 nan 8.230 nan 0.000 0.433 185 K N -0.869 119.603 120.400 0.119 0.000 2.057 185 K HA -0.089 4.228 4.320 -0.005 0.000 0.206 185 K C 2.197 178.893 176.600 0.161 0.000 1.050 185 K CA 1.259 57.624 56.287 0.130 0.000 0.935 185 K CB -0.371 32.163 32.500 0.055 0.000 0.715 185 K HN 0.303 nan 8.250 nan 0.000 0.439 186 A N 1.669 124.580 122.820 0.151 0.000 1.902 186 A HA -0.144 4.172 4.320 -0.005 0.000 0.217 186 A C 2.398 180.202 177.584 0.366 0.000 1.181 186 A CA 1.884 54.022 52.037 0.169 0.000 0.623 186 A CB -0.772 18.228 19.000 -0.000 0.000 0.818 186 A HN 0.335 nan 8.150 nan 0.000 0.443 187 A N -0.028 123.070 122.820 0.464 0.000 1.883 187 A HA 0.079 4.396 4.320 -0.005 0.000 0.217 187 A C 2.537 180.235 177.584 0.190 0.000 1.186 187 A CA 2.404 54.633 52.037 0.321 0.000 0.624 187 A CB -1.130 18.021 19.000 0.252 0.000 0.822 187 A HN 1.128 nan 8.150 nan 0.000 0.444 188 A N -0.332 122.628 122.820 0.232 0.000 1.902 188 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 188 A C 2.260 179.906 177.584 0.103 0.000 1.181 188 A CA 1.670 53.799 52.037 0.154 0.000 0.623 188 A CB -0.475 18.685 19.000 0.266 0.000 0.818 188 A HN 0.574 nan 8.150 nan 0.000 0.443 189 R N -0.608 119.965 120.500 0.122 0.000 2.075 189 R HA -0.036 4.301 4.340 -0.005 0.000 0.232 189 R C 2.509 178.853 176.300 0.074 0.000 1.126 189 R CA 1.172 57.322 56.100 0.084 0.000 0.963 189 R CB -0.481 29.863 30.300 0.074 0.000 0.858 189 R HN 0.507 nan 8.270 nan 0.000 0.435 190 A N 0.455 123.344 122.820 0.115 0.000 1.902 190 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 190 A C 2.201 179.806 177.584 0.035 0.000 1.181 190 A CA 1.916 54.013 52.037 0.100 0.000 0.623 190 A CB -0.683 18.438 19.000 0.201 0.000 0.818 190 A HN 0.323 nan 8.150 nan 0.000 0.443 191 S N -0.444 115.263 115.700 0.013 0.000 2.356 191 S HA -0.119 4.348 4.470 -0.005 0.000 0.223 191 S C 1.954 176.532 174.600 -0.035 0.000 1.032 191 S CA 1.504 59.678 58.200 -0.044 0.000 1.005 191 S CB -0.510 62.639 63.200 -0.085 0.000 0.867 191 S HN 0.487 nan 8.310 nan 0.000 0.449 192 L N 0.973 122.190 121.223 -0.011 0.000 2.079 192 L HA -0.097 4.240 4.340 -0.005 0.000 0.210 192 L C 2.876 179.741 176.870 -0.008 0.000 1.081 192 L CA 1.311 56.146 54.840 -0.009 0.000 0.752 192 L CB -0.601 41.463 42.059 0.009 0.000 0.896 192 L HN 0.440 nan 8.230 nan 0.000 0.433 193 A N -0.676 122.144 122.820 0.000 0.000 2.014 193 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 193 A C 2.221 179.798 177.584 -0.012 0.000 1.163 193 A CA 1.925 53.962 52.037 -0.001 0.000 0.652 193 A CB -0.472 18.534 19.000 0.010 0.000 0.808 193 A HN 0.520 nan 8.150 nan 0.000 0.449 194 T N -6.725 107.816 114.554 -0.022 0.000 2.954 194 T HA 0.430 4.776 4.350 -0.005 0.000 0.252 194 T C 1.474 176.141 174.700 -0.054 0.000 0.983 194 T CA 1.070 63.149 62.100 -0.035 0.000 0.941 194 T CB 0.351 69.197 68.868 -0.036 0.000 1.141 194 T HN 1.627 nan 8.240 nan 0.000 0.500 195 G N 1.291 110.053 108.800 -0.063 0.000 2.179 195 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.260 195 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.260 195 G C 0.154 174.979 174.900 -0.125 0.000 0.977 195 G CA 0.073 45.123 45.100 -0.083 0.000 0.641 195 G HN 0.745 nan 8.290 nan 0.000 0.533 196 V N 3.726 123.561 119.914 -0.131 0.000 2.655 196 V HA 0.355 4.472 4.120 -0.005 0.000 0.300 196 V C -0.658 175.290 176.094 -0.243 0.000 1.044 196 V CA -0.510 61.680 62.300 -0.183 0.000 1.095 196 V CB 1.223 32.959 31.823 -0.145 0.000 0.952 196 V HN 0.312 nan 8.190 nan 0.000 0.485 197 P HA 0.291 nan 4.420 nan 0.000 0.276 197 P C -1.007 176.095 177.300 -0.329 0.000 1.261 197 P CA -0.240 62.565 63.100 -0.491 0.000 0.800 197 P CB 1.209 32.174 31.700 -1.224 0.000 1.066 198 V N 0.139 119.930 119.914 -0.205 0.000 2.628 198 V HA 0.543 4.659 4.120 -0.005 0.000 0.306 198 V C 0.457 176.603 176.094 0.086 0.000 1.045 198 V CA -0.216 62.010 62.300 -0.124 0.000 0.905 198 V CB 1.619 33.257 31.823 -0.309 0.000 0.997 198 V HN 0.666 nan 8.190 nan 0.000 0.436 199 T N 2.425 117.046 114.554 0.112 0.000 2.900 199 T HA 0.718 5.064 4.350 -0.005 0.000 0.295 199 T C -0.498 174.303 174.700 0.167 0.000 1.044 199 T CA -0.168 62.044 62.100 0.187 0.000 0.995 199 T CB 1.685 70.682 68.868 0.215 0.000 1.072 199 T HN 1.049 nan 8.240 nan 0.000 0.473 200 T N 0.865 115.524 114.554 0.174 0.000 2.893 200 T HA 0.548 4.895 4.350 -0.005 0.000 0.291 200 T C -0.783 174.005 174.700 0.147 0.000 1.028 200 T CA -0.727 61.499 62.100 0.211 0.000 0.995 200 T CB 1.259 70.274 68.868 0.245 0.000 1.051 200 T HN 0.749 nan 8.240 nan 0.000 0.470 201 H N 1.448 120.613 119.070 0.158 0.000 2.527 201 H HA 0.597 5.149 4.556 -0.006 0.000 0.321 201 H C 0.258 175.691 175.328 0.176 0.000 1.087 201 H CA 0.040 56.180 56.048 0.155 0.000 1.337 201 H CB 0.926 30.988 29.762 0.500 0.000 1.440 201 H HN 1.005 nan 8.280 nan 0.000 0.490 202 T N 1.392 115.885 114.554 -0.101 0.000 2.916 202 T HA 0.371 4.718 4.350 -0.005 0.000 0.292 202 T C -0.398 174.272 174.700 -0.049 0.000 1.055 202 T CA -1.218 60.901 62.100 0.032 0.000 1.009 202 T CB 1.474 70.375 68.868 0.056 0.000 1.118 202 T HN 0.497 nan 8.240 nan 0.000 0.497 203 S N 1.410 117.129 115.700 0.032 0.000 2.681 203 S HA 0.459 4.925 4.470 -0.005 0.000 0.313 203 S C 1.574 176.150 174.600 -0.040 0.000 1.137 203 S CA -0.361 57.833 58.200 -0.010 0.000 1.045 203 S CB -0.075 63.112 63.200 -0.022 0.000 1.208 203 S HN 0.899 nan 8.310 nan 0.000 0.523 204 A N 3.312 126.119 122.820 -0.021 0.000 1.940 204 A HA -0.119 4.198 4.320 -0.005 0.000 0.219 204 A C 2.325 179.827 177.584 -0.137 0.000 1.176 204 A CA 1.932 53.964 52.037 -0.010 0.000 0.631 204 A CB -0.849 18.196 19.000 0.074 0.000 0.814 204 A HN 0.806 nan 8.150 nan 0.000 0.446 205 S N -0.587 115.055 115.700 -0.096 0.000 2.442 205 S HA -0.186 4.281 4.470 -0.005 0.000 0.236 205 S C 1.541 176.041 174.600 -0.165 0.000 1.007 205 S CA 1.367 59.498 58.200 -0.114 0.000 0.965 205 S CB -0.399 62.764 63.200 -0.063 0.000 0.773 205 S HN 0.709 nan 8.310 nan 0.000 0.504 206 Q N 0.357 120.056 119.800 -0.167 0.000 2.280 206 Q HA 0.313 4.649 4.340 -0.005 0.000 0.201 206 Q C -0.313 175.535 176.000 -0.252 0.000 0.890 206 Q CA -0.311 55.391 55.803 -0.168 0.000 0.947 206 Q CB 0.107 28.780 28.738 -0.108 0.000 1.081 206 Q HN 0.493 nan 8.270 nan 0.000 0.502 207 R N 0.707 120.935 120.500 -0.453 0.000 3.525 207 R HA -0.196 4.141 4.340 -0.005 0.000 0.276 207 R C -0.338 175.801 176.300 -0.268 0.000 1.116 207 R CA 0.476 56.099 56.100 -0.795 0.000 0.745 207 R CB -1.591 28.247 30.300 -0.770 0.000 1.185 207 R HN 0.314 nan 8.270 nan 0.000 0.454 208 D N -0.036 120.299 120.400 -0.110 0.000 2.190 208 D HA -0.132 4.505 4.640 -0.005 0.000 0.200 208 D C 2.055 178.382 176.300 0.045 0.000 0.992 208 D CA 1.765 55.757 54.000 -0.014 0.000 0.854 208 D CB -0.344 40.465 40.800 0.015 0.000 0.936 208 D HN 0.615 nan 8.370 nan 0.000 0.462 209 G N 0.753 109.660 108.800 0.179 0.000 2.507 209 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.221 209 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.221 209 G C 1.494 176.393 174.900 -0.002 0.000 1.119 209 G CA 0.889 46.050 45.100 0.101 0.000 0.751 209 G HN 0.337 nan 8.290 nan 0.000 0.574 210 E N -0.400 119.862 120.200 0.104 0.000 2.047 210 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 210 E C 2.452 179.028 176.600 -0.040 0.000 0.987 210 E CA 1.072 57.484 56.400 0.021 0.000 0.799 210 E CB -0.203 29.539 29.700 0.069 0.000 0.752 210 E HN 0.589 nan 8.360 nan 0.000 0.449 211 Q N 0.862 120.634 119.800 -0.047 0.000 2.079 211 Q HA -0.230 4.107 4.340 -0.005 0.000 0.200 211 Q C 2.176 178.083 176.000 -0.155 0.000 0.974 211 Q CA 1.339 57.094 55.803 -0.080 0.000 0.840 211 Q CB 0.094 28.790 28.738 -0.071 0.000 0.898 211 Q HN 0.322 nan 8.270 nan 0.000 0.430 212 Q N 0.003 119.689 119.800 -0.189 0.000 2.045 212 Q HA -0.225 4.112 4.340 -0.005 0.000 0.206 212 Q C 2.149 177.884 176.000 -0.441 0.000 0.991 212 Q CA 1.611 57.180 55.803 -0.391 0.000 0.851 212 Q CB -0.340 28.268 28.738 -0.217 0.000 0.911 212 Q HN 0.489 nan 8.270 nan 0.000 0.418 213 A N 1.337 124.044 122.820 -0.188 0.000 1.892 213 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 213 A C 2.365 179.991 177.584 0.070 0.000 1.188 213 A CA 2.006 54.016 52.037 -0.044 0.000 0.631 213 A CB -1.049 17.768 19.000 -0.306 0.000 0.822 213 A HN 0.448 nan 8.150 nan 0.000 0.447 214 A N -0.111 122.698 122.820 -0.019 0.000 1.883 214 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 214 A C 2.053 179.633 177.584 -0.006 0.000 1.186 214 A CA 1.783 53.824 52.037 0.007 0.000 0.624 214 A CB -0.545 18.444 19.000 -0.017 0.000 0.822 214 A HN 0.449 nan 8.150 nan 0.000 0.444 215 I N -1.158 119.347 120.570 -0.110 0.000 2.142 215 I HA -0.193 3.973 4.170 -0.005 0.000 0.240 215 I C 2.371 178.478 176.117 -0.016 0.000 1.078 215 I CA 1.346 62.569 61.300 -0.127 0.000 1.343 215 I CB -1.813 36.027 38.000 -0.266 0.000 1.046 215 I HN 0.266 nan 8.210 nan 0.000 0.405 216 F N 1.635 121.634 119.950 0.081 0.000 2.120 216 F HA -0.200 4.324 4.527 -0.004 0.000 0.300 216 F C 2.656 178.516 175.800 0.099 0.000 1.095 216 F CA 1.272 59.335 58.000 0.106 0.000 1.249 216 F CB -1.159 37.940 39.000 0.166 0.000 0.995 216 F HN 0.227 nan 8.300 nan 0.000 0.480 217 E N -0.244 120.133 120.200 0.295 0.000 2.106 217 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 217 E C 2.322 178.997 176.600 0.125 0.000 0.984 217 E CA 1.321 57.837 56.400 0.193 0.000 0.806 217 E CB -0.279 29.529 29.700 0.181 0.000 0.750 217 E HN 0.403 nan 8.360 nan 0.000 0.458 218 S N 1.005 116.767 115.700 0.103 0.000 2.440 218 S HA -0.153 4.314 4.470 -0.005 0.000 0.238 218 S C 1.585 176.230 174.600 0.075 0.000 1.010 218 S CA 0.916 59.158 58.200 0.070 0.000 0.972 218 S CB -0.037 63.190 63.200 0.045 0.000 0.774 218 S HN 0.133 nan 8.310 nan 0.000 0.501 219 E N 0.681 120.944 120.200 0.106 0.000 2.479 219 E HA 0.215 4.562 4.350 -0.005 0.000 0.193 219 E C 1.309 177.961 176.600 0.086 0.000 1.049 219 E CA 0.504 56.964 56.400 0.100 0.000 0.870 219 E CB 0.025 29.806 29.700 0.134 0.000 0.944 219 E HN 0.729 nan 8.360 nan 0.000 0.492 220 G N 1.960 110.812 108.800 0.086 0.000 2.143 220 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.248 220 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.248 220 G C 0.064 174.996 174.900 0.054 0.000 0.991 220 G CA 0.405 45.542 45.100 0.061 0.000 0.689 220 G HN 0.249 nan 8.290 nan 0.000 0.522 221 L N 1.596 122.868 121.223 0.082 0.000 2.380 221 L HA 0.682 5.019 4.340 -0.005 0.000 0.273 221 L C 0.948 177.823 176.870 0.008 0.000 1.138 221 L CA 0.251 55.116 54.840 0.041 0.000 0.832 221 L CB 1.358 43.445 42.059 0.047 0.000 1.124 221 L HN 0.306 nan 8.230 nan 0.000 0.454 222 S N 5.902 121.576 115.700 -0.043 0.000 2.510 222 S HA 0.265 4.732 4.470 -0.005 0.000 0.279 222 S C -1.546 172.950 174.600 -0.173 0.000 1.284 222 S CA -0.950 57.197 58.200 -0.089 0.000 1.059 222 S CB 0.705 63.858 63.200 -0.078 0.000 0.901 222 S HN 0.635 nan 8.310 nan 0.000 0.491 223 P HA -0.135 nan 4.420 nan 0.000 0.217 223 P C 1.440 178.469 177.300 -0.451 0.000 1.148 223 P CA 1.326 63.942 63.100 -0.808 0.000 0.828 223 P CB -0.073 30.915 31.700 -1.188 0.000 0.783 224 S N -1.633 113.927 115.700 -0.233 0.000 2.547 224 S HA -0.041 4.426 4.470 -0.005 0.000 0.235 224 S C 1.664 176.280 174.600 0.027 0.000 0.980 224 S CA 0.528 58.679 58.200 -0.081 0.000 0.941 224 S CB -0.645 62.522 63.200 -0.055 0.000 0.763 224 S HN 0.038 nan 8.310 nan 0.000 0.532 225 R N 0.720 121.205 120.500 -0.024 0.000 2.317 225 R HA 0.360 4.697 4.340 -0.005 0.000 0.208 225 R C -0.448 175.900 176.300 0.081 0.000 0.914 225 R CA 0.101 56.190 56.100 -0.018 0.000 1.060 225 R CB 0.107 30.343 30.300 -0.108 0.000 1.015 225 R HN 0.357 nan 8.270 nan 0.000 0.498 226 V N 0.459 120.470 119.914 0.161 0.000 2.588 226 V HA 0.232 4.349 4.120 -0.005 0.000 0.304 226 V C -0.466 175.776 176.094 0.246 0.000 1.042 226 V CA -1.216 61.195 62.300 0.185 0.000 0.877 226 V CB 2.480 34.386 31.823 0.138 0.000 0.996 226 V HN 0.105 nan 8.190 nan 0.000 0.425 227 C N 6.930 126.337 119.300 0.177 0.000 2.298 227 C HA 0.662 5.119 4.460 -0.005 0.000 0.323 227 C C 0.041 175.057 174.990 0.043 0.000 1.284 227 C CA -0.570 58.418 59.018 -0.051 0.000 1.577 227 C CB -0.706 26.835 27.740 -0.331 0.000 2.249 227 C HN 0.795 nan 8.230 nan 0.000 0.497 228 I N 6.741 127.317 120.570 0.011 0.000 2.308 228 I HA 0.369 4.536 4.170 -0.005 0.000 0.293 228 I C 1.231 177.320 176.117 -0.046 0.000 1.078 228 I CA 0.615 61.914 61.300 -0.002 0.000 1.292 228 I CB 0.582 38.533 38.000 -0.081 0.000 1.423 228 I HN 0.840 nan 8.210 nan 0.000 0.493 229 G N 3.183 111.948 108.800 -0.059 0.000 2.522 229 G HA2 0.291 4.248 3.960 -0.005 0.000 0.304 229 G HA3 0.291 4.248 3.960 -0.005 0.000 0.304 229 G C 0.184 174.957 174.900 -0.211 0.000 1.210 229 G CA -0.307 44.689 45.100 -0.174 0.000 0.960 229 G HN 0.775 nan 8.290 nan 0.000 0.497 230 H N -1.084 117.914 119.070 -0.120 0.000 2.822 230 H HA -0.155 4.398 4.556 -0.006 0.000 0.295 230 H C 1.903 177.187 175.328 -0.073 0.000 1.151 230 H CA 0.530 56.483 56.048 -0.158 0.000 1.151 230 H CB -1.792 27.827 29.762 -0.238 0.000 1.343 230 H HN 0.326 nan 8.280 nan 0.000 0.382 231 S N 0.111 115.838 115.700 0.045 0.000 2.481 231 S HA -0.085 4.382 4.470 -0.005 0.000 0.231 231 S C 1.686 176.320 174.600 0.056 0.000 0.996 231 S CA 0.884 59.117 58.200 0.056 0.000 0.942 231 S CB 0.106 63.289 63.200 -0.028 0.000 0.768 231 S HN 0.684 nan 8.310 nan 0.000 0.520 232 D N 0.746 121.167 120.400 0.035 0.000 2.349 232 D HA -0.043 4.594 4.640 -0.005 0.000 0.224 232 D C 0.375 176.700 176.300 0.042 0.000 1.029 232 D CA 0.313 54.337 54.000 0.039 0.000 0.879 232 D CB -0.280 40.541 40.800 0.033 0.000 0.906 232 D HN 0.118 nan 8.370 nan 0.000 0.528 233 D N 0.021 120.443 120.400 0.037 0.000 2.363 233 D HA -0.007 4.630 4.640 -0.005 0.000 0.220 233 D C 0.282 176.607 176.300 0.041 0.000 0.994 233 D CA 0.677 54.694 54.000 0.027 0.000 0.890 233 D CB 0.342 41.140 40.800 -0.003 0.000 0.906 233 D HN 0.197 nan 8.370 nan 0.000 0.530 234 T N -0.902 113.690 114.554 0.063 0.000 2.906 234 T HA 0.194 4.541 4.350 -0.005 0.000 0.295 234 T C -0.484 174.259 174.700 0.072 0.000 1.061 234 T CA -0.779 61.360 62.100 0.064 0.000 1.000 234 T CB 1.543 70.459 68.868 0.080 0.000 1.103 234 T HN -0.307 nan 8.240 nan 0.000 0.486 235 D N 1.735 122.171 120.400 0.059 0.000 2.368 235 D HA 0.107 4.744 4.640 -0.005 0.000 0.218 235 D C -0.138 176.202 176.300 0.067 0.000 1.112 235 D CA -0.047 53.988 54.000 0.058 0.000 0.834 235 D CB 0.336 41.162 40.800 0.044 0.000 0.953 235 D HN 0.510 nan 8.370 nan 0.000 0.505 236 D N 1.291 121.746 120.400 0.091 0.000 2.416 236 D HA 0.020 4.656 4.640 -0.005 0.000 0.240 236 D C 1.329 177.707 176.300 0.129 0.000 1.250 236 D CA -0.093 53.972 54.000 0.108 0.000 0.967 236 D CB 0.267 41.133 40.800 0.111 0.000 1.059 236 D HN 0.109 nan 8.370 nan 0.000 0.512 237 L N 2.092 123.362 121.223 0.078 0.000 2.376 237 L HA -0.090 4.247 4.340 -0.005 0.000 0.219 237 L C 2.309 179.206 176.870 0.045 0.000 1.133 237 L CA 0.245 55.116 54.840 0.051 0.000 0.816 237 L CB -0.088 42.000 42.059 0.048 0.000 0.933 237 L HN 0.253 nan 8.230 nan 0.000 0.449 238 S N -0.780 114.962 115.700 0.071 0.000 2.355 238 S HA -0.217 4.250 4.470 -0.005 0.000 0.222 238 S C 1.859 176.507 174.600 0.080 0.000 1.031 238 S CA 1.170 59.410 58.200 0.066 0.000 0.993 238 S CB -0.292 62.949 63.200 0.068 0.000 0.859 238 S HN 0.472 nan 8.310 nan 0.000 0.453 239 Y N 2.375 122.661 120.300 -0.023 0.000 2.128 239 Y HA -0.104 4.444 4.550 -0.004 0.000 0.284 239 Y C 1.810 177.676 175.900 -0.057 0.000 1.154 239 Y CA 1.386 59.463 58.100 -0.037 0.000 1.149 239 Y CB -0.613 37.826 38.460 -0.035 0.000 0.976 239 Y HN 0.159 nan 8.280 nan 0.000 0.505 240 L N -0.382 120.686 121.223 -0.259 0.000 2.072 240 L HA -0.155 4.182 4.340 -0.005 0.000 0.205 240 L C 2.580 179.253 176.870 -0.327 0.000 1.079 240 L CA 1.816 56.423 54.840 -0.388 0.000 0.752 240 L CB -1.177 40.760 42.059 -0.204 0.000 0.906 240 L HN 0.379 nan 8.230 nan 0.000 0.436 241 T N -3.008 111.413 114.554 -0.220 0.000 2.867 241 T HA -0.072 4.275 4.350 -0.005 0.000 0.268 241 T C 1.959 176.500 174.700 -0.264 0.000 1.057 241 T CA 0.894 62.816 62.100 -0.296 0.000 1.136 241 T CB -0.785 68.056 68.868 -0.045 0.000 0.874 241 T HN 0.364 nan 8.240 nan 0.000 0.466 242 G N 2.069 110.781 108.800 -0.146 0.000 2.459 242 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.217 242 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.217 242 G C 1.510 176.347 174.900 -0.106 0.000 1.183 242 G CA 0.985 46.035 45.100 -0.084 0.000 0.776 242 G HN 0.529 nan 8.290 nan 0.000 0.552 243 L N 0.692 121.797 121.223 -0.198 0.000 2.017 243 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 243 L C 3.444 180.278 176.870 -0.060 0.000 1.073 243 L CA 1.161 55.916 54.840 -0.141 0.000 0.745 243 L CB -0.527 41.337 42.059 -0.325 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 A N 0.088 122.733 122.820 -0.292 0.000 1.902 244 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 244 A C 2.546 179.955 177.584 -0.292 0.000 1.181 244 A CA 1.724 53.508 52.037 -0.422 0.000 0.623 244 A CB -0.773 17.642 19.000 -0.975 0.000 0.818 244 A HN 0.406 nan 8.150 nan 0.000 0.443 245 A N -0.181 122.480 122.820 -0.263 0.000 1.978 245 A HA -0.189 4.128 4.320 -0.005 0.000 0.220 245 A C 2.156 179.782 177.584 0.070 0.000 1.170 245 A CA 1.653 53.731 52.037 0.068 0.000 0.636 245 A CB -0.420 18.636 19.000 0.093 0.000 0.810 245 A HN 0.557 nan 8.150 nan 0.000 0.448 246 R N -1.713 118.822 120.500 0.059 0.000 2.307 246 R HA 0.199 4.535 4.340 -0.005 0.000 0.199 246 R C 1.330 177.604 176.300 -0.043 0.000 1.000 246 R CA 0.596 56.741 56.100 0.074 0.000 1.023 246 R CB -0.062 30.365 30.300 0.212 0.000 0.908 246 R HN 0.715 nan 8.270 nan 0.000 0.473 247 G N -0.701 108.073 108.800 -0.044 0.000 2.179 247 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.220 247 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.220 247 G C -0.205 174.575 174.900 -0.200 0.000 0.990 247 G CA -0.514 44.513 45.100 -0.121 0.000 0.646 247 G HN 0.224 nan 8.290 nan 0.000 0.517 248 Y N 0.036 120.307 120.300 -0.048 0.000 2.480 248 Y HA 0.493 5.040 4.550 -0.004 0.000 0.338 248 Y C 1.239 177.076 175.900 -0.105 0.000 1.220 248 Y CA -0.377 57.687 58.100 -0.061 0.000 1.430 248 Y CB 0.428 38.849 38.460 -0.065 0.000 1.311 248 Y HN 0.128 nan 8.280 nan 0.000 0.575 249 L N 2.650 123.887 121.223 0.024 0.000 2.371 249 L HA 0.299 4.636 4.340 -0.005 0.000 0.272 249 L C -0.432 176.373 176.870 -0.108 0.000 1.124 249 L CA -0.095 54.674 54.840 -0.119 0.000 0.816 249 L CB 0.660 42.511 42.059 -0.346 0.000 1.129 249 L HN 0.312 nan 8.230 nan 0.000 0.448 250 V N 2.246 122.080 119.914 -0.134 0.000 2.334 250 V HA 0.475 4.592 4.120 -0.005 0.000 0.281 250 V C 0.647 176.665 176.094 -0.128 0.000 1.016 250 V CA -0.695 61.525 62.300 -0.133 0.000 0.832 250 V CB 1.208 32.943 31.823 -0.146 0.000 0.999 250 V HN 0.857 nan 8.190 nan 0.000 0.439 251 G N 5.677 114.406 108.800 -0.118 0.000 2.448 251 G HA2 0.492 4.449 3.960 -0.005 0.000 0.309 251 G HA3 0.492 4.449 3.960 -0.005 0.000 0.309 251 G C -0.254 174.609 174.900 -0.062 0.000 1.027 251 G CA -0.386 44.654 45.100 -0.099 0.000 1.104 251 G HN 0.685 nan 8.290 nan 0.000 0.428 252 L N 3.348 124.542 121.223 -0.049 0.000 2.397 252 L HA 0.268 4.605 4.340 -0.005 0.000 0.263 252 L C 0.078 176.935 176.870 -0.022 0.000 1.136 252 L CA -0.567 54.260 54.840 -0.021 0.000 1.019 252 L CB 0.690 42.746 42.059 -0.005 0.000 1.352 252 L HN 0.664 nan 8.230 nan 0.000 0.420 253 D N -0.591 119.788 120.400 -0.034 0.000 2.513 253 D HA 0.040 4.676 4.640 -0.005 0.000 0.222 253 D C 0.893 177.140 176.300 -0.087 0.000 1.210 253 D CA -0.284 53.686 54.000 -0.050 0.000 0.825 253 D CB 0.405 41.152 40.800 -0.088 0.000 1.037 253 D HN 0.188 nan 8.370 nan 0.000 0.506 254 R N 0.436 120.869 120.500 -0.112 0.000 2.816 254 R HA 0.299 4.635 4.340 -0.005 0.000 0.382 254 R C 1.046 177.363 176.300 0.028 0.000 1.140 254 R CA -0.383 55.570 56.100 -0.246 0.000 1.050 254 R CB 0.292 30.238 30.300 -0.591 0.000 1.396 254 R HN 0.034 nan 8.270 nan 0.000 0.583 255 M N 1.546 121.200 119.600 0.091 0.000 2.089 255 M HA -0.126 4.351 4.480 -0.005 0.000 0.257 255 M C -0.738 175.688 176.300 0.210 0.000 1.071 255 M CA 2.083 57.495 55.300 0.186 0.000 1.096 255 M CB -1.235 31.475 32.600 0.183 0.000 1.330 255 M HN 0.035 nan 8.290 nan 0.000 0.403 256 P HA -0.039 nan 4.420 nan 0.000 0.249 256 P C -0.424 176.846 177.300 -0.050 0.000 1.229 256 P CA 0.340 63.169 63.100 -0.451 0.000 0.788 256 P CB -0.440 30.665 31.700 -0.992 0.000 1.072 257 Y N 1.075 121.365 120.300 -0.017 0.000 2.584 257 Y HA 0.361 4.908 4.550 -0.006 0.000 0.351 257 Y C 0.981 176.917 175.900 0.059 0.000 1.030 257 Y CA 0.183 58.303 58.100 0.034 0.000 1.332 257 Y CB 0.145 38.721 38.460 0.194 0.000 1.148 257 Y HN -0.105 nan 8.280 nan 0.000 0.528 258 S N 1.924 117.647 115.700 0.038 0.000 2.566 258 S HA 0.679 5.146 4.470 -0.005 0.000 0.273 258 S C -0.116 174.536 174.600 0.088 0.000 1.157 258 S CA -0.231 58.039 58.200 0.117 0.000 0.938 258 S CB 0.818 64.083 63.200 0.108 0.000 1.087 258 S HN 0.624 nan 8.310 nan 0.000 0.474 259 A N 4.883 127.822 122.820 0.199 0.000 2.415 259 A HA 0.436 4.753 4.320 -0.005 0.000 0.248 259 A C 0.469 178.124 177.584 0.118 0.000 1.299 259 A CA -0.297 51.858 52.037 0.197 0.000 0.899 259 A CB -0.561 18.598 19.000 0.264 0.000 0.997 259 A HN 0.813 nan 8.150 nan 0.000 0.506 260 I N 0.509 121.134 120.570 0.092 0.000 2.742 260 I HA 0.154 4.321 4.170 -0.005 0.000 0.287 260 I C 1.545 177.698 176.117 0.060 0.000 1.186 260 I CA 1.608 62.948 61.300 0.067 0.000 1.417 260 I CB 0.258 38.292 38.000 0.055 0.000 1.377 260 I HN 0.509 nan 8.210 nan 0.000 0.556 261 G N 5.571 114.403 108.800 0.054 0.000 2.194 261 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.236 261 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.236 261 G C 0.327 175.258 174.900 0.051 0.000 0.987 261 G CA -0.439 44.689 45.100 0.047 0.000 0.635 261 G HN 0.441 nan 8.290 nan 0.000 0.520 262 L N 0.650 121.913 121.223 0.066 0.000 3.168 262 L HA 0.385 4.722 4.340 -0.005 0.000 0.277 262 L C 1.564 178.477 176.870 0.072 0.000 1.245 262 L CA 0.295 55.180 54.840 0.075 0.000 1.035 262 L CB 0.269 42.392 42.059 0.107 0.000 1.399 262 L HN 0.193 nan 8.230 nan 0.000 0.580 263 E N 0.534 120.769 120.200 0.059 0.000 2.333 263 E HA -0.106 4.240 4.350 -0.005 0.000 0.198 263 E C 2.144 178.767 176.600 0.039 0.000 1.007 263 E CA 1.099 57.530 56.400 0.052 0.000 0.845 263 E CB -0.057 29.669 29.700 0.042 0.000 0.766 263 E HN 0.462 nan 8.360 nan 0.000 0.507 264 G N 0.744 109.566 108.800 0.035 0.000 2.471 264 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.219 264 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.219 264 G C 0.774 175.688 174.900 0.023 0.000 1.125 264 G CA 0.072 45.187 45.100 0.025 0.000 0.775 264 G HN 0.131 nan 8.290 nan 0.000 0.548 265 N N 0.708 119.429 118.700 0.035 0.000 2.500 265 N HA 0.433 5.170 4.740 -0.005 0.000 0.236 265 N C 1.260 176.786 175.510 0.027 0.000 1.022 265 N CA 0.168 53.236 53.050 0.030 0.000 0.935 265 N CB 1.341 39.859 38.487 0.051 0.000 1.147 265 N HN -0.007 nan 8.380 nan 0.000 0.512 266 A N 2.924 125.748 122.820 0.006 0.000 1.902 266 A HA -0.158 4.158 4.320 -0.005 0.000 0.217 266 A C 2.100 179.684 177.584 0.000 0.000 1.181 266 A CA 2.025 54.063 52.037 0.002 0.000 0.623 266 A CB -0.657 18.336 19.000 -0.011 0.000 0.818 266 A HN 0.753 nan 8.150 nan 0.000 0.443 267 S N 0.068 115.753 115.700 -0.025 0.000 2.383 267 S HA 0.100 4.567 4.470 -0.005 0.000 0.227 267 S C 2.073 176.695 174.600 0.038 0.000 1.026 267 S CA 1.174 59.365 58.200 -0.016 0.000 0.981 267 S CB -0.594 62.481 63.200 -0.210 0.000 0.818 267 S HN 0.836 nan 8.310 nan 0.000 0.472 268 A N 2.051 124.874 122.820 0.005 0.000 1.898 268 A HA 0.204 4.521 4.320 -0.005 0.000 0.216 268 A C 2.298 179.871 177.584 -0.017 0.000 1.181 268 A CA 1.117 53.134 52.037 -0.034 0.000 0.620 268 A CB -0.854 18.277 19.000 0.220 0.000 0.819 268 A HN 0.504 nan 8.150 nan 0.000 0.442 269 L N -0.730 120.523 121.223 0.051 0.000 2.012 269 L HA -0.257 4.080 4.340 -0.005 0.000 0.210 269 L C 3.099 179.986 176.870 0.028 0.000 1.073 269 L CA 1.394 56.272 54.840 0.064 0.000 0.748 269 L CB -0.516 41.575 42.059 0.052 0.000 0.891 269 L HN 0.479 nan 8.230 nan 0.000 0.431 270 A N -0.674 122.149 122.820 0.004 0.000 1.933 270 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 270 A C 2.078 179.633 177.584 -0.048 0.000 1.175 270 A CA 1.666 53.706 52.037 0.005 0.000 0.628 270 A CB -0.440 18.589 19.000 0.048 0.000 0.814 270 A HN 0.376 nan 8.150 nan 0.000 0.444 271 L N -2.315 118.791 121.223 -0.195 0.000 2.168 271 L HA 0.235 4.571 4.340 -0.005 0.000 0.203 271 L C 1.762 178.556 176.870 -0.127 0.000 1.078 271 L CA 1.664 56.294 54.840 -0.349 0.000 0.780 271 L CB -0.473 41.078 42.059 -0.847 0.000 0.939 271 L HN 0.284 nan 8.230 nan 0.000 0.451 272 F N 0.381 120.400 119.950 0.114 0.000 2.619 272 F HA 0.526 5.050 4.527 -0.004 0.000 0.293 272 F C 1.696 177.587 175.800 0.151 0.000 1.119 272 F CA 0.096 58.189 58.000 0.154 0.000 1.445 272 F CB -1.245 37.776 39.000 0.035 0.000 1.119 272 F HN 0.175 nan 8.300 nan 0.000 0.573 273 G N 0.433 109.377 108.800 0.240 0.000 2.796 273 G HA2 -0.209 3.747 3.960 -0.005 0.000 0.226 273 G HA3 -0.209 3.747 3.960 -0.005 0.000 0.226 273 G C 0.522 175.515 174.900 0.154 0.000 1.381 273 G CA 0.013 45.210 45.100 0.161 0.000 0.867 273 G HN 0.448 nan 8.290 nan 0.000 0.552 274 T N -2.231 112.387 114.554 0.106 0.000 3.182 274 T HA 0.496 4.843 4.350 -0.005 0.000 0.277 274 T C 0.779 175.521 174.700 0.070 0.000 1.013 274 T CA 0.183 62.335 62.100 0.086 0.000 0.900 274 T CB 0.251 69.156 68.868 0.062 0.000 1.098 274 T HN 0.668 nan 8.240 nan 0.000 0.543 275 R N 2.105 122.653 120.500 0.081 0.000 2.428 275 R HA 0.589 4.925 4.340 -0.005 0.000 0.294 275 R C 0.401 176.740 176.300 0.064 0.000 1.000 275 R CA -0.418 55.718 56.100 0.059 0.000 0.960 275 R CB 1.213 31.549 30.300 0.061 0.000 1.076 275 R HN 0.437 nan 8.270 nan 0.000 0.475 276 S N 2.418 118.126 115.700 0.013 0.000 2.614 276 S HA 0.043 4.510 4.470 -0.005 0.000 0.265 276 S C 1.384 175.993 174.600 0.015 0.000 1.303 276 S CA -0.891 57.298 58.200 -0.019 0.000 1.000 276 S CB 0.486 63.596 63.200 -0.150 0.000 0.935 276 S HN 0.916 nan 8.310 nan 0.000 0.551 277 W N 1.135 122.441 121.300 0.010 0.000 2.363 277 W HA -0.174 4.482 4.660 -0.006 0.000 0.296 277 W C 1.168 177.630 176.519 -0.095 0.000 1.212 277 W CA 1.146 58.508 57.345 0.028 0.000 1.260 277 W CB -1.193 28.374 29.460 0.179 0.000 1.131 277 W HN 0.662 nan 8.180 nan 0.000 0.530 278 Q N 1.226 120.463 119.800 -0.937 0.000 2.096 278 Q HA -0.142 4.195 4.340 -0.005 0.000 0.204 278 Q C 2.372 178.142 176.000 -0.384 0.000 0.982 278 Q CA 3.495 58.630 55.803 -1.114 0.000 0.850 278 Q CB -0.988 27.074 28.738 -1.126 0.000 0.901 278 Q HN 0.171 nan 8.270 nan 0.000 0.422 279 T N 0.423 114.855 114.554 -0.204 0.000 2.684 279 T HA -0.163 4.184 4.350 -0.005 0.000 0.267 279 T C 1.676 176.385 174.700 0.014 0.000 1.036 279 T CA 1.468 63.539 62.100 -0.049 0.000 1.148 279 T CB -0.167 68.686 68.868 -0.026 0.000 0.863 279 T HN 0.249 nan 8.240 nan 0.000 0.436 280 R N 1.004 121.528 120.500 0.040 0.000 2.073 280 R HA 0.007 4.344 4.340 -0.005 0.000 0.234 280 R C 2.845 179.206 176.300 0.102 0.000 1.134 280 R CA 1.377 57.529 56.100 0.087 0.000 0.952 280 R CB -0.543 29.837 30.300 0.133 0.000 0.850 280 R HN 0.362 nan 8.270 nan 0.000 0.433 281 A N 1.271 124.158 122.820 0.112 0.000 1.933 281 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 281 A C 2.174 179.898 177.584 0.233 0.000 1.175 281 A CA 1.105 53.244 52.037 0.170 0.000 0.628 281 A CB -0.552 18.527 19.000 0.132 0.000 0.814 281 A HN 0.199 nan 8.150 nan 0.000 0.444 282 L N -0.594 120.759 121.223 0.217 0.000 2.187 282 L HA -0.208 4.129 4.340 -0.005 0.000 0.213 282 L C 2.402 179.350 176.870 0.129 0.000 1.100 282 L CA 0.918 55.884 54.840 0.210 0.000 0.765 282 L CB -0.524 41.629 42.059 0.157 0.000 0.904 282 L HN 0.417 nan 8.230 nan 0.000 0.437 283 L N -0.590 120.694 121.223 0.103 0.000 2.131 283 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 283 L C 2.432 179.345 176.870 0.072 0.000 1.092 283 L CA 1.210 56.095 54.840 0.075 0.000 0.759 283 L CB -0.419 41.676 42.059 0.059 0.000 0.903 283 L HN 0.227 nan 8.230 nan 0.000 0.435 284 I N -0.005 120.616 120.570 0.086 0.000 2.127 284 I HA -0.342 3.824 4.170 -0.005 0.000 0.241 284 I C 2.741 178.901 176.117 0.072 0.000 1.075 284 I CA 1.541 62.885 61.300 0.073 0.000 1.334 284 I CB -0.393 37.660 38.000 0.087 0.000 1.040 284 I HN 0.230 nan 8.210 nan 0.000 0.405 285 K N 1.261 121.714 120.400 0.089 0.000 2.057 285 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 285 K C 2.223 178.855 176.600 0.053 0.000 1.049 285 K CA 1.509 57.833 56.287 0.062 0.000 0.931 285 K CB -0.125 32.408 32.500 0.056 0.000 0.714 285 K HN 0.313 nan 8.250 nan 0.000 0.440 286 A N 1.361 124.219 122.820 0.063 0.000 1.902 286 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 286 A C 2.114 179.745 177.584 0.078 0.000 1.181 286 A CA 1.276 53.350 52.037 0.061 0.000 0.623 286 A CB -0.552 18.484 19.000 0.061 0.000 0.818 286 A HN 0.320 nan 8.150 nan 0.000 0.443 287 L N -0.763 120.513 121.223 0.088 0.000 2.056 287 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 287 L C 2.486 179.436 176.870 0.134 0.000 1.078 287 L CA 1.052 55.977 54.840 0.142 0.000 0.749 287 L CB -0.481 41.639 42.059 0.103 0.000 0.901 287 L HN 0.378 nan 8.230 nan 0.000 0.433 288 I N 0.041 120.655 120.570 0.072 0.000 2.163 288 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 288 I C 1.942 178.062 176.117 0.005 0.000 1.085 288 I CA 1.322 62.642 61.300 0.033 0.000 1.347 288 I CB -0.371 37.641 38.000 0.020 0.000 1.044 288 I HN 0.261 nan 8.210 nan 0.000 0.408 289 D N 0.663 121.071 120.400 0.014 0.000 2.309 289 D HA -0.128 4.509 4.640 -0.005 0.000 0.212 289 D C 1.788 178.077 176.300 -0.019 0.000 0.968 289 D CA 1.020 55.018 54.000 -0.004 0.000 0.882 289 D CB -0.149 40.655 40.800 0.007 0.000 0.918 289 D HN 0.338 nan 8.370 nan 0.000 0.503 290 R N -0.938 119.559 120.500 -0.006 0.000 2.427 290 R HA 0.303 4.640 4.340 -0.005 0.000 0.262 290 R C 1.008 177.122 176.300 -0.310 0.000 0.943 290 R CA 0.351 56.421 56.100 -0.050 0.000 1.081 290 R CB 0.807 31.171 30.300 0.107 0.000 1.166 290 R HN 0.077 nan 8.270 nan 0.000 0.534 291 G N 0.237 108.877 108.800 -0.267 0.000 2.157 291 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.239 291 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.239 291 G C 0.007 174.652 174.900 -0.424 0.000 0.982 291 G CA -0.269 44.609 45.100 -0.370 0.000 0.650 291 G HN 0.362 nan 8.290 nan 0.000 0.527 292 Y N 1.078 121.368 120.300 -0.016 0.000 2.625 292 Y HA 0.234 4.781 4.550 -0.005 0.000 0.285 292 Y C 2.244 178.128 175.900 -0.028 0.000 1.168 292 Y CA 0.175 58.262 58.100 -0.021 0.000 1.250 292 Y CB 0.112 38.559 38.460 -0.022 0.000 1.130 292 Y HN 0.530 nan 8.280 nan 0.000 0.526 293 K N -0.829 119.607 120.400 0.060 0.000 2.160 293 K HA -0.204 4.112 4.320 -0.005 0.000 0.206 293 K C 0.388 177.000 176.600 0.019 0.000 1.047 293 K CA 2.156 58.460 56.287 0.029 0.000 0.930 293 K CB -0.091 32.408 32.500 -0.002 0.000 0.720 293 K HN 0.106 nan 8.250 nan 0.000 0.450 294 D N 0.372 120.788 120.400 0.027 0.000 2.363 294 D HA -0.010 4.627 4.640 -0.005 0.000 0.226 294 D C 1.031 177.338 176.300 0.011 0.000 1.020 294 D CA 0.417 54.424 54.000 0.012 0.000 0.892 294 D CB 0.255 41.062 40.800 0.013 0.000 0.900 294 D HN 0.187 nan 8.370 nan 0.000 0.531 295 R N 0.079 120.600 120.500 0.035 0.000 2.468 295 R HA 0.312 4.649 4.340 -0.005 0.000 0.280 295 R C 0.222 176.490 176.300 -0.054 0.000 0.963 295 R CA -0.208 55.891 56.100 -0.002 0.000 1.083 295 R CB 0.841 31.158 30.300 0.029 0.000 1.200 295 R HN 0.190 nan 8.270 nan 0.000 0.541 296 I N 1.625 122.164 120.570 -0.051 0.000 2.404 296 I HA 0.352 4.519 4.170 -0.005 0.000 0.293 296 I C -0.281 175.771 176.117 -0.109 0.000 0.992 296 I CA -0.691 60.567 61.300 -0.070 0.000 1.149 296 I CB 1.646 39.627 38.000 -0.032 0.000 1.315 296 I HN -0.273 nan 8.210 nan 0.000 0.446 297 L N 6.491 127.634 121.223 -0.134 0.000 2.365 297 L HA 0.656 4.993 4.340 -0.005 0.000 0.273 297 L C -0.853 175.964 176.870 -0.089 0.000 1.000 297 L CA -0.952 53.805 54.840 -0.139 0.000 0.819 297 L CB 2.290 44.217 42.059 -0.221 0.000 1.284 297 L HN 0.247 nan 8.230 nan 0.000 0.418 298 V N 1.530 121.401 119.914 -0.071 0.000 2.495 298 V HA 0.722 4.839 4.120 -0.005 0.000 0.298 298 V C -0.191 175.889 176.094 -0.023 0.000 1.031 298 V CA -0.199 62.073 62.300 -0.047 0.000 0.871 298 V CB 1.792 33.587 31.823 -0.047 0.000 0.988 298 V HN 0.866 nan 8.190 nan 0.000 0.432 299 S N 0.948 116.629 115.700 -0.032 0.000 2.757 299 S HA 0.547 5.014 4.470 -0.005 0.000 0.285 299 S C -0.168 174.386 174.600 -0.077 0.000 1.196 299 S CA -0.360 57.839 58.200 -0.002 0.000 0.856 299 S CB 1.405 64.686 63.200 0.134 0.000 1.212 299 S HN 0.889 nan 8.310 nan 0.000 0.516 300 H N 0.350 119.519 119.070 0.165 0.000 2.855 300 H HA 0.371 4.923 4.556 -0.006 0.000 0.259 300 H C -0.105 175.385 175.328 0.270 0.000 0.972 300 H CA 0.504 56.682 56.048 0.218 0.000 1.213 300 H CB 0.239 30.148 29.762 0.244 0.000 1.451 300 H HN 0.585 nan 8.280 nan 0.000 0.484 301 D N -0.362 120.254 120.400 0.360 0.000 2.772 301 D HA -0.217 4.420 4.640 -0.005 0.000 0.233 301 D C -0.418 176.170 176.300 0.480 0.000 1.143 301 D CA 0.280 54.491 54.000 0.352 0.000 0.700 301 D CB -1.003 39.788 40.800 -0.014 0.000 1.076 301 D HN 0.480 nan 8.370 nan 0.000 0.430 302 W N -0.471 120.936 121.300 0.178 0.000 2.141 302 W HA 0.481 5.138 4.660 -0.005 0.000 0.354 302 W C 0.142 176.556 176.519 -0.175 0.000 1.297 302 W CA -0.436 56.895 57.345 -0.024 0.000 1.380 302 W CB 0.543 29.877 29.460 -0.210 0.000 1.168 302 W HN 0.067 nan 8.180 nan 0.000 0.639 303 L N -0.050 120.696 121.223 -0.795 0.000 2.720 303 L HA 0.444 4.781 4.340 -0.005 0.000 0.261 303 L C -0.654 175.715 176.870 -0.835 0.000 1.046 303 L CA -0.707 53.709 54.840 -0.706 0.000 0.886 303 L CB 0.611 42.363 42.059 -0.511 0.000 1.493 303 L HN 0.300 nan 8.230 nan 0.000 0.407 304 F N -0.541 119.382 119.950 -0.045 0.000 2.724 304 F HA 0.717 5.242 4.527 -0.005 0.000 0.306 304 F C 1.119 176.944 175.800 0.041 0.000 1.100 304 F CA -0.121 57.891 58.000 0.020 0.000 1.255 304 F CB 0.950 39.978 39.000 0.047 0.000 1.072 304 F HN 0.707 nan 8.300 nan 0.000 0.589 305 G N -0.555 108.329 108.800 0.139 0.000 2.696 305 G HA2 0.520 4.477 3.960 -0.005 0.000 0.295 305 G HA3 0.520 4.477 3.960 -0.005 0.000 0.295 305 G C -2.127 172.974 174.900 0.335 0.000 1.398 305 G CA -0.407 44.865 45.100 0.287 0.000 0.920 305 G HN -0.173 nan 8.290 nan 0.000 0.492 306 F N 2.180 122.335 119.950 0.342 0.000 3.361 306 F HA 0.372 4.895 4.527 -0.006 0.000 0.390 306 F C 0.810 176.727 175.800 0.194 0.000 1.251 306 F CA -1.500 56.592 58.000 0.153 0.000 1.260 306 F CB 1.429 40.448 39.000 0.030 0.000 1.847 306 F HN 0.493 nan 8.300 nan 0.000 0.673 307 S N 0.327 116.222 115.700 0.324 0.000 2.502 307 S HA 0.001 4.468 4.470 -0.005 0.000 0.215 307 S C 1.387 175.737 174.600 -0.416 0.000 1.009 307 S CA 0.654 58.645 58.200 -0.348 0.000 0.908 307 S CB -0.151 62.427 63.200 -1.037 0.000 0.801 307 S HN 0.451 nan 8.310 nan 0.000 0.505 308 S N -0.170 115.479 115.700 -0.085 0.000 2.701 308 S HA 0.294 4.761 4.470 -0.005 0.000 0.220 308 S C -0.033 174.601 174.600 0.056 0.000 0.954 308 S CA -0.432 57.766 58.200 -0.004 0.000 0.936 308 S CB -0.600 62.710 63.200 0.184 0.000 0.777 308 S HN 0.597 nan 8.310 nan 0.000 0.518 309 Y N 1.015 121.060 120.300 -0.425 0.000 3.048 309 Y HA 0.571 5.117 4.550 -0.006 0.000 0.305 309 Y C -0.141 175.555 175.900 -0.341 0.000 1.538 309 Y CA -1.793 56.019 58.100 -0.479 0.000 1.082 309 Y CB 0.762 38.645 38.460 -0.961 0.000 1.388 309 Y HN 0.085 nan 8.280 nan 0.000 0.557 310 V N 0.553 120.017 119.914 -0.749 0.000 2.963 310 V HA 0.282 4.399 4.120 -0.005 0.000 0.306 310 V C 0.054 176.010 176.094 -0.230 0.000 1.077 310 V CA -0.552 61.465 62.300 -0.472 0.000 1.124 310 V CB -0.074 31.425 31.823 -0.539 0.000 0.987 310 V HN 0.717 nan 8.190 nan 0.000 0.487 311 T N 4.631 119.109 114.554 -0.126 0.000 2.940 311 T HA 0.138 4.484 4.350 -0.005 0.000 0.309 311 T C 0.933 175.567 174.700 -0.110 0.000 1.056 311 T CA 0.853 62.907 62.100 -0.076 0.000 1.137 311 T CB -0.204 68.618 68.868 -0.076 0.000 0.976 311 T HN 1.063 nan 8.240 nan 0.000 0.547 312 N N -0.109 118.518 118.700 -0.120 0.000 2.828 312 N HA -0.181 4.556 4.740 -0.005 0.000 0.248 312 N C 0.793 176.288 175.510 -0.026 0.000 1.044 312 N CA 0.622 53.625 53.050 -0.079 0.000 0.851 312 N CB -1.405 37.040 38.487 -0.071 0.000 1.136 312 N HN 0.609 nan 8.380 nan 0.000 0.572 313 I N 0.402 120.954 120.570 -0.031 0.000 2.335 313 I HA -0.146 4.021 4.170 -0.005 0.000 0.251 313 I C 2.281 178.458 176.117 0.101 0.000 1.129 313 I CA 1.530 62.848 61.300 0.030 0.000 1.402 313 I CB -0.092 37.889 38.000 -0.031 0.000 1.069 313 I HN 0.282 nan 8.210 nan 0.000 0.424 314 M N 0.298 119.955 119.600 0.094 0.000 2.159 314 M HA -0.197 4.279 4.480 -0.005 0.000 0.263 314 M C 1.641 177.988 176.300 0.078 0.000 1.063 314 M CA 1.756 57.116 55.300 0.100 0.000 1.110 314 M CB -0.560 32.120 32.600 0.134 0.000 1.374 314 M HN 0.225 nan 8.290 nan 0.000 0.411 315 D N -0.797 119.638 120.400 0.059 0.000 2.117 315 D HA -0.122 4.514 4.640 -0.005 0.000 0.198 315 D C 2.129 178.467 176.300 0.064 0.000 0.982 315 D CA 1.430 55.462 54.000 0.053 0.000 0.828 315 D CB -0.492 40.323 40.800 0.025 0.000 0.967 315 D HN 0.263 nan 8.370 nan 0.000 0.464 316 V N 1.236 121.195 119.914 0.075 0.000 2.255 316 V HA -0.272 3.844 4.120 -0.005 0.000 0.247 316 V C 2.594 178.732 176.094 0.073 0.000 1.051 316 V CA 1.520 63.876 62.300 0.094 0.000 1.018 316 V CB -0.480 31.438 31.823 0.158 0.000 0.641 316 V HN 0.187 nan 8.190 nan 0.000 0.445 317 M N -0.268 119.374 119.600 0.070 0.000 2.108 317 M HA -0.208 4.269 4.480 -0.005 0.000 0.261 317 M C 1.955 178.387 176.300 0.220 0.000 1.066 317 M CA 1.893 57.187 55.300 -0.009 0.000 1.107 317 M CB -0.682 31.763 32.600 -0.258 0.000 1.356 317 M HN 0.323 nan 8.290 nan 0.000 0.406 318 D N -0.156 120.366 120.400 0.204 0.000 2.219 318 D HA -0.088 4.548 4.640 -0.005 0.000 0.205 318 D C 2.063 178.438 176.300 0.126 0.000 0.970 318 D CA 0.985 55.128 54.000 0.239 0.000 0.851 318 D CB -0.189 40.722 40.800 0.184 0.000 0.943 318 D HN 0.357 nan 8.370 nan 0.000 0.488 319 R N 0.028 120.575 120.500 0.080 0.000 2.073 319 R HA 0.073 4.410 4.340 -0.005 0.000 0.229 319 R C 2.497 178.804 176.300 0.011 0.000 1.120 319 R CA 0.468 56.591 56.100 0.039 0.000 0.967 319 R CB -0.142 30.179 30.300 0.034 0.000 0.862 319 R HN 0.212 nan 8.270 nan 0.000 0.436 320 I N 0.739 121.302 120.570 -0.012 0.000 2.226 320 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 320 I C 0.637 176.676 176.117 -0.130 0.000 1.100 320 I CA 1.041 62.290 61.300 -0.084 0.000 1.374 320 I CB -0.090 37.783 38.000 -0.210 0.000 1.057 320 I HN 0.122 nan 8.210 nan 0.000 0.413 321 N N -0.047 118.584 118.700 -0.114 0.000 2.725 321 N HA 0.186 4.922 4.740 -0.005 0.000 0.248 321 N C -2.118 173.270 175.510 -0.204 0.000 1.402 321 N CA -1.644 51.211 53.050 -0.324 0.000 0.766 321 N CB 0.869 38.849 38.487 -0.846 0.000 1.223 321 N HN -0.213 nan 8.380 nan 0.000 0.515 322 P HA -0.041 nan 4.420 nan 0.000 0.219 322 P C 0.405 177.676 177.300 -0.048 0.000 1.146 322 P CA 0.947 64.032 63.100 -0.025 0.000 0.808 322 P CB 0.380 32.070 31.700 -0.017 0.000 0.779 323 D N -1.037 119.327 120.400 -0.060 0.000 2.348 323 D HA -0.006 4.630 4.640 -0.005 0.000 0.216 323 D C 1.712 177.968 176.300 -0.074 0.000 0.970 323 D CA 1.244 55.277 54.000 0.054 0.000 0.889 323 D CB -0.387 40.477 40.800 0.107 0.000 0.912 323 D HN 0.086 nan 8.370 nan 0.000 0.524 324 G N 1.540 110.074 108.800 -0.444 0.000 2.660 324 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.321 324 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.321 324 G C 0.919 175.275 174.900 -0.908 0.000 1.246 324 G CA 0.652 45.225 45.100 -0.879 0.000 1.000 324 G HN 0.328 nan 8.290 nan 0.000 0.550 325 M N 1.854 121.139 119.600 -0.524 0.000 2.561 325 M HA 0.330 4.807 4.480 -0.005 0.000 0.238 325 M C 2.395 178.477 176.300 -0.363 0.000 1.131 325 M CA 0.945 55.818 55.300 -0.712 0.000 1.046 325 M CB 0.247 32.732 32.600 -0.192 0.000 1.532 325 M HN 0.599 nan 8.290 nan 0.000 0.497 326 A N -0.491 122.182 122.820 -0.244 0.000 2.251 326 A HA 0.008 4.325 4.320 -0.005 0.000 0.209 326 A C 1.691 179.221 177.584 -0.090 0.000 1.187 326 A CA 0.070 51.964 52.037 -0.237 0.000 0.823 326 A CB -0.614 18.036 19.000 -0.583 0.000 0.846 326 A HN 0.513 nan 8.150 nan 0.000 0.486 327 F N 0.476 120.348 119.950 -0.129 0.000 2.102 327 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 327 F C 2.099 177.850 175.800 -0.081 0.000 1.105 327 F CA 2.078 59.999 58.000 -0.132 0.000 1.239 327 F CB -0.230 38.651 39.000 -0.199 0.000 0.991 327 F HN 0.054 nan 8.300 nan 0.000 0.474 328 V N 2.238 122.269 119.914 0.196 0.000 2.233 328 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 328 V C -0.300 175.728 176.094 -0.110 0.000 1.050 328 V CA 2.687 64.928 62.300 -0.098 0.000 1.010 328 V CB -2.020 29.743 31.823 -0.099 0.000 0.637 328 V HN 0.263 nan 8.190 nan 0.000 0.444 329 P HA -0.121 nan 4.420 nan 0.000 0.218 329 P C 1.811 179.004 177.300 -0.178 0.000 1.149 329 P CA 1.541 64.554 63.100 -0.146 0.000 0.817 329 P CB -0.009 31.460 31.700 -0.385 0.000 0.785 330 L N -1.711 119.361 121.223 -0.251 0.000 2.209 330 L HA 0.031 4.367 4.340 -0.005 0.000 0.207 330 L C 2.807 179.490 176.870 -0.312 0.000 1.094 330 L CA 0.998 55.690 54.840 -0.247 0.000 0.790 330 L CB -0.315 41.608 42.059 -0.228 0.000 0.932 330 L HN -0.124 nan 8.230 nan 0.000 0.447 331 R N -1.275 118.886 120.500 -0.565 0.000 2.197 331 R HA 0.152 4.489 4.340 -0.005 0.000 0.188 331 R C 2.120 178.114 176.300 -0.511 0.000 1.015 331 R CA 0.585 56.236 56.100 -0.748 0.000 1.132 331 R CB -0.297 28.990 30.300 -1.689 0.000 1.134 331 R HN 0.055 nan 8.270 nan 0.000 0.560 332 V N 2.408 121.982 119.914 -0.567 0.000 2.307 332 V HA -0.171 3.946 4.120 -0.005 0.000 0.245 332 V C 2.455 178.614 176.094 0.109 0.000 1.045 332 V CA 1.410 63.639 62.300 -0.119 0.000 1.024 332 V CB -0.356 31.399 31.823 -0.112 0.000 0.651 332 V HN 0.119 nan 8.190 nan 0.000 0.449 333 I N 0.245 120.836 120.570 0.035 0.000 2.179 333 I HA -0.104 4.063 4.170 -0.005 0.000 0.242 333 I C 0.076 176.251 176.117 0.097 0.000 1.088 333 I CA 1.743 63.097 61.300 0.090 0.000 1.357 333 I CB -2.652 35.414 38.000 0.110 0.000 1.051 333 I HN 0.342 nan 8.210 nan 0.000 0.409 334 P HA -0.181 nan 4.420 nan 0.000 0.218 334 P C 1.976 179.363 177.300 0.145 0.000 1.149 334 P CA 1.156 64.305 63.100 0.081 0.000 0.817 334 P CB -0.209 31.520 31.700 0.049 0.000 0.785 335 F N 0.407 120.403 119.950 0.077 0.000 2.095 335 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 335 F C 1.898 177.744 175.800 0.078 0.000 1.104 335 F CA 1.553 59.631 58.000 0.130 0.000 1.232 335 F CB -0.874 38.304 39.000 0.297 0.000 0.987 335 F HN -0.257 nan 8.300 nan 0.000 0.475 336 L N -0.150 121.175 121.223 0.169 0.000 2.056 336 L HA -0.188 4.149 4.340 -0.005 0.000 0.207 336 L C 2.773 179.621 176.870 -0.038 0.000 1.078 336 L CA 1.316 56.175 54.840 0.032 0.000 0.749 336 L CB -0.736 41.397 42.059 0.123 0.000 0.901 336 L HN 0.060 nan 8.230 nan 0.000 0.433 337 R N 0.393 120.894 120.500 0.002 0.000 2.091 337 R HA -0.198 4.139 4.340 -0.005 0.000 0.238 337 R C 2.112 178.383 176.300 -0.048 0.000 1.136 337 R CA 1.805 57.897 56.100 -0.013 0.000 0.959 337 R CB -0.153 30.153 30.300 0.010 0.000 0.856 337 R HN 0.468 nan 8.270 nan 0.000 0.437 338 E N -0.198 119.960 120.200 -0.071 0.000 2.274 338 E HA -0.113 4.234 4.350 -0.005 0.000 0.194 338 E C 1.448 177.955 176.600 -0.155 0.000 0.996 338 E CA 0.606 56.948 56.400 -0.096 0.000 0.840 338 E CB 0.210 29.861 29.700 -0.082 0.000 0.772 338 E HN 0.049 nan 8.360 nan 0.000 0.491 339 K N -0.421 119.841 120.400 -0.231 0.000 2.487 339 K HA 0.061 4.377 4.320 -0.005 0.000 0.192 339 K C 1.124 177.650 176.600 -0.123 0.000 1.027 339 K CA 0.728 56.880 56.287 -0.225 0.000 1.054 339 K CB 0.646 32.952 32.500 -0.323 0.000 0.824 339 K HN 0.282 nan 8.250 nan 0.000 0.510 340 G N 0.505 109.251 108.800 -0.089 0.000 2.176 340 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.232 340 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.232 340 G C 0.071 174.946 174.900 -0.041 0.000 0.986 340 G CA 0.015 45.081 45.100 -0.056 0.000 0.643 340 G HN 0.092 nan 8.290 nan 0.000 0.522 341 V N 2.468 122.359 119.914 -0.039 0.000 2.485 341 V HA 0.304 4.421 4.120 -0.005 0.000 0.287 341 V C -1.148 174.937 176.094 -0.014 0.000 1.022 341 V CA -0.747 61.541 62.300 -0.020 0.000 1.067 341 V CB 0.713 32.532 31.823 -0.007 0.000 0.967 341 V HN 0.195 nan 8.190 nan 0.000 0.479 342 P HA 0.159 nan 4.420 nan 0.000 0.269 342 P C -2.049 175.248 177.300 -0.005 0.000 1.209 342 P CA -1.311 61.782 63.100 -0.011 0.000 0.776 342 P CB 0.101 31.794 31.700 -0.013 0.000 0.876 343 P HA -0.190 nan 4.420 nan 0.000 0.216 343 P C 1.068 178.368 177.300 0.001 0.000 1.150 343 P CA 1.548 64.651 63.100 0.005 0.000 0.837 343 P CB -0.004 31.700 31.700 0.007 0.000 0.786 344 E N -1.146 119.052 120.200 -0.004 0.000 2.110 344 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 344 E C 1.965 178.556 176.600 -0.015 0.000 0.988 344 E CA 1.569 57.964 56.400 -0.009 0.000 0.804 344 E CB -1.436 28.258 29.700 -0.010 0.000 0.745 344 E HN 0.238 nan 8.360 nan 0.000 0.458 345 T N 0.588 115.132 114.554 -0.015 0.000 2.812 345 T HA -0.012 4.335 4.350 -0.005 0.000 0.264 345 T C 1.824 176.508 174.700 -0.026 0.000 1.042 345 T CA 0.689 62.778 62.100 -0.019 0.000 1.140 345 T CB -0.163 68.696 68.868 -0.015 0.000 0.870 345 T HN 0.056 nan 8.240 nan 0.000 0.445 346 L N 0.780 121.992 121.223 -0.019 0.000 2.093 346 L HA -0.021 4.316 4.340 -0.005 0.000 0.208 346 L C 3.013 179.846 176.870 -0.063 0.000 1.085 346 L CA 1.081 55.905 54.840 -0.026 0.000 0.755 346 L CB -0.611 41.452 42.059 0.007 0.000 0.904 346 L HN 0.226 nan 8.230 nan 0.000 0.435 347 A N 0.304 123.099 122.820 -0.042 0.000 1.930 347 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 347 A C 2.406 179.942 177.584 -0.080 0.000 1.175 347 A CA 1.616 53.620 52.037 -0.055 0.000 0.627 347 A CB -1.181 17.810 19.000 -0.015 0.000 0.815 347 A HN 0.432 nan 8.150 nan 0.000 0.443 348 G N -0.611 108.154 108.800 -0.059 0.000 2.418 348 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.217 348 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.217 348 G C 1.490 176.342 174.900 -0.079 0.000 1.158 348 G CA 1.245 46.311 45.100 -0.056 0.000 0.771 348 G HN 0.313 nan 8.290 nan 0.000 0.545 349 V N 1.465 121.322 119.914 -0.094 0.000 2.358 349 V HA -0.126 3.990 4.120 -0.005 0.000 0.246 349 V C 3.179 179.158 176.094 -0.191 0.000 1.047 349 V CA 2.369 64.601 62.300 -0.114 0.000 1.035 349 V CB -0.568 31.201 31.823 -0.090 0.000 0.658 349 V HN 0.643 nan 8.190 nan 0.000 0.452 350 T N -3.834 110.538 114.554 -0.304 0.000 3.057 350 T HA 0.116 4.462 4.350 -0.005 0.000 0.254 350 T C 1.363 175.786 174.700 -0.461 0.000 1.094 350 T CA 0.951 62.699 62.100 -0.587 0.000 1.088 350 T CB 0.701 68.821 68.868 -1.246 0.000 0.934 350 T HN 0.227 nan 8.240 nan 0.000 0.497 351 V N 0.650 120.416 119.914 -0.246 0.000 2.950 351 V HA 0.456 4.573 4.120 -0.005 0.000 0.231 351 V C 2.962 179.018 176.094 -0.062 0.000 1.205 351 V CA 0.540 62.769 62.300 -0.117 0.000 1.239 351 V CB -0.762 31.025 31.823 -0.061 0.000 1.050 351 V HN 0.453 nan 8.190 nan 0.000 0.498 352 A N 0.892 123.678 122.820 -0.057 0.000 1.898 352 A HA -0.180 4.137 4.320 -0.005 0.000 0.216 352 A C 1.948 179.520 177.584 -0.019 0.000 1.181 352 A CA 2.169 54.188 52.037 -0.030 0.000 0.620 352 A CB -0.696 18.288 19.000 -0.028 0.000 0.819 352 A HN 0.577 nan 8.150 nan 0.000 0.442 353 N N 0.210 118.888 118.700 -0.037 0.000 2.058 353 N HA -0.085 4.652 4.740 -0.005 0.000 0.191 353 N C -0.778 174.746 175.510 0.023 0.000 1.037 353 N CA 1.794 54.830 53.050 -0.023 0.000 0.848 353 N CB -1.726 36.724 38.487 -0.062 0.000 1.021 353 N HN 0.295 nan 8.380 nan 0.000 0.422 354 P HA -0.078 nan 4.420 nan 0.000 0.215 354 P C 1.084 178.447 177.300 0.105 0.000 1.153 354 P CA 1.684 64.838 63.100 0.090 0.000 0.853 354 P CB -0.096 31.627 31.700 0.039 0.000 0.788 355 A N -0.107 122.739 122.820 0.044 0.000 1.865 355 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 355 A C 2.437 180.039 177.584 0.029 0.000 1.191 355 A CA 1.928 53.979 52.037 0.023 0.000 0.623 355 A CB -1.313 17.690 19.000 0.004 0.000 0.826 355 A HN 0.023 nan 8.150 nan 0.000 0.444 356 R N -2.040 118.487 120.500 0.044 0.000 2.096 356 R HA -0.146 4.190 4.340 -0.005 0.000 0.235 356 R C 1.973 178.325 176.300 0.088 0.000 1.127 356 R CA 1.732 57.860 56.100 0.046 0.000 0.968 356 R CB -0.391 29.935 30.300 0.043 0.000 0.861 356 R HN 0.528 nan 8.270 nan 0.000 0.440 357 F N 0.967 120.891 119.950 -0.045 0.000 2.113 357 F HA -0.107 4.417 4.527 -0.006 0.000 0.297 357 F C 1.721 177.491 175.800 -0.051 0.000 1.103 357 F CA 1.436 59.407 58.000 -0.048 0.000 1.248 357 F CB -0.293 38.681 39.000 -0.043 0.000 0.999 357 F HN -0.042 nan 8.300 nan 0.000 0.475 358 L N -0.580 120.586 121.223 -0.096 0.000 2.240 358 L HA -0.036 4.300 4.340 -0.005 0.000 0.211 358 L C 1.077 177.847 176.870 -0.168 0.000 1.106 358 L CA 0.245 54.960 54.840 -0.208 0.000 0.793 358 L CB -0.808 41.202 42.059 -0.082 0.000 0.927 358 L HN -0.133 nan 8.230 nan 0.000 0.446 359 S N 1.151 116.790 115.700 -0.101 0.000 2.555 359 S HA 0.070 4.536 4.470 -0.005 0.000 0.293 359 S C -2.143 172.393 174.600 -0.107 0.000 1.248 359 S CA -0.867 57.282 58.200 -0.085 0.000 1.096 359 S CB 0.089 63.257 63.200 -0.053 0.000 0.881 359 S HN -0.013 nan 8.310 nan 0.000 0.498 360 P HA 0.173 nan 4.420 nan 0.000 0.263 360 P C -0.302 176.950 177.300 -0.080 0.000 1.195 360 P CA 0.217 63.256 63.100 -0.101 0.000 0.762 360 P CB 0.588 32.238 31.700 -0.084 0.000 0.799 361 T N 0.000 114.504 114.554 -0.084 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 361 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658