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 2xzi_1_A DATA FIRST_RESID 22 DATA SEQUENCE NDPAKSAAPY HDEFPLFRSA NMASPDKLST GIGFHSFRIP AVVRTTTGRI DATA SEQUENCE LAFAEGRRHT NQDFGDINLV YKRTKTTANN GASPSDWEPL REVVGSGAGT DATA SEQUENCE WGNPTPVVDD DNTIYLFLSW NGATYSQNGK DVLPDGTVTK KIDSTWEGRR DATA SEQUENCE HLYLTESRDD GNTWSKPVDL TKELTPDGWA WDAVGPGNGI RLTTGELVIP DATA SEQUENCE AMGRNIIGRG APGNRTWSVQ RLSGAGAEGT IVQTPDGKLY RNDRPSQKGY DATA SEQUENCE RMVARGTLEG FGAFAPDAGL PDPACQGSVL RYNSDAPART IFLNSASGTS DATA SEQUENCE RRAMRVRISY DADAKKFNYG RKLEDAKVSG AGHEGGYSSM TKTGDYKIGA DATA SEQUENCE LVESDFFNDG TGKNSYRAII WRRFNLSWIL NGPNN 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.423 175.510 -0.145 0.000 1.280 22 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 22 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 23 D N 2.067 122.411 120.400 -0.094 0.000 2.542 23 D HA 0.322 4.963 4.640 0.001 0.000 0.252 23 D C -1.643 174.664 176.300 0.013 0.000 1.222 23 D CA -1.656 52.327 54.000 -0.029 0.000 0.895 23 D CB 2.092 42.909 40.800 0.028 0.000 1.207 23 D HN 0.176 nan 8.370 nan 0.000 0.558 24 P HA -0.061 nan 4.420 nan 0.000 0.222 24 P C 1.082 178.406 177.300 0.039 0.000 1.147 24 P CA 0.391 63.505 63.100 0.024 0.000 0.790 24 P CB 0.313 32.026 31.700 0.022 0.000 0.780 25 A N 0.874 123.729 122.820 0.059 0.000 2.019 25 A HA -0.177 4.143 4.320 0.001 0.000 0.219 25 A C 2.349 179.977 177.584 0.072 0.000 1.164 25 A CA 1.600 53.680 52.037 0.071 0.000 0.644 25 A CB -1.111 17.939 19.000 0.083 0.000 0.805 25 A HN 0.170 nan 8.150 nan 0.000 0.449 26 K N 0.538 120.975 120.400 0.061 0.000 2.280 26 K HA -0.143 4.178 4.320 0.001 0.000 0.202 26 K C 2.000 178.629 176.600 0.048 0.000 1.047 26 K CA 1.578 57.897 56.287 0.053 0.000 0.942 26 K CB -0.136 32.385 32.500 0.035 0.000 0.739 26 K HN 0.640 nan 8.250 nan 0.000 0.457 27 S N -0.397 115.329 115.700 0.043 0.000 2.496 27 S HA 0.156 4.626 4.470 0.001 0.000 0.224 27 S C 0.792 175.422 174.600 0.050 0.000 0.996 27 S CA -0.016 58.207 58.200 0.038 0.000 0.927 27 S CB 0.014 63.229 63.200 0.026 0.000 0.774 27 S HN 0.300 nan 8.310 nan 0.000 0.524 28 A N 1.656 124.514 122.820 0.063 0.000 2.406 28 A HA 0.698 5.018 4.320 0.001 0.000 0.243 28 A C 0.656 178.300 177.584 0.101 0.000 1.082 28 A CA -0.087 51.996 52.037 0.076 0.000 0.786 28 A CB -0.362 18.689 19.000 0.085 0.000 1.029 28 A HN 0.920 nan 8.150 nan 0.000 0.495 29 A N 2.396 125.283 122.820 0.111 0.000 2.492 29 A HA 0.513 4.834 4.320 0.001 0.000 0.254 29 A C -2.265 175.440 177.584 0.201 0.000 1.091 29 A CA -1.023 51.096 52.037 0.137 0.000 0.768 29 A CB -0.765 18.313 19.000 0.130 0.000 1.028 29 A HN 0.588 nan 8.150 nan 0.000 0.498 30 P HA 0.166 nan 4.420 nan 0.000 0.266 30 P C -1.009 176.523 177.300 0.386 0.000 1.195 30 P CA 0.551 63.854 63.100 0.338 0.000 0.768 30 P CB 0.163 32.064 31.700 0.336 0.000 0.838 31 Y N 3.474 123.947 120.300 0.288 0.000 2.406 31 Y HA 0.543 5.093 4.550 0.001 0.000 0.340 31 Y C -0.640 175.333 175.900 0.122 0.000 0.975 31 Y CA -0.708 57.488 58.100 0.160 0.000 1.056 31 Y CB 1.412 39.942 38.460 0.117 0.000 1.210 31 Y HN 0.638 nan 8.280 nan 0.000 0.448 32 H N 3.028 121.916 119.070 -0.303 0.000 3.046 32 H HA 0.671 5.228 4.556 0.001 0.000 0.363 32 H C -2.116 172.966 175.328 -0.410 0.000 1.203 32 H CA -0.918 54.912 56.048 -0.364 0.000 1.169 32 H CB 2.051 31.343 29.762 -0.783 0.000 1.851 32 H HN 0.554 nan 8.280 nan 0.000 0.546 33 D N 2.168 122.442 120.400 -0.210 0.000 2.609 33 D HA 0.358 4.998 4.640 0.001 0.000 0.239 33 D C -1.166 175.117 176.300 -0.028 0.000 1.229 33 D CA -0.756 53.171 54.000 -0.121 0.000 0.808 33 D CB 2.834 43.586 40.800 -0.080 0.000 1.448 33 D HN 0.826 nan 8.370 nan 0.000 0.433 34 E N 0.181 120.420 120.200 0.065 0.000 2.363 34 E HA 0.580 4.931 4.350 0.001 0.000 0.281 34 E C -1.325 175.370 176.600 0.159 0.000 0.953 34 E CA -0.813 55.560 56.400 -0.044 0.000 0.778 34 E CB 1.510 31.182 29.700 -0.046 0.000 1.220 34 E HN 0.503 nan 8.360 nan 0.000 0.431 35 F N -2.337 117.654 119.950 0.068 0.000 2.719 35 F HA 0.621 5.149 4.527 0.001 0.000 0.309 35 F C -3.103 172.728 175.800 0.053 0.000 1.138 35 F CA -2.417 55.619 58.000 0.061 0.000 0.943 35 F CB 0.856 39.898 39.000 0.069 0.000 1.304 35 F HN 0.049 nan 8.300 nan 0.000 0.445 36 P HA 0.185 nan 4.420 nan 0.000 0.267 36 P C 0.015 177.358 177.300 0.071 0.000 1.205 36 P CA -0.008 63.157 63.100 0.109 0.000 0.765 36 P CB 1.230 32.998 31.700 0.113 0.000 0.828 37 L N 3.069 124.226 121.223 -0.109 0.000 2.577 37 L HA 0.426 4.766 4.340 0.001 0.000 0.225 37 L C -0.185 176.258 176.870 -0.712 0.000 1.053 37 L CA 0.925 55.495 54.840 -0.450 0.000 0.866 37 L CB 0.079 41.699 42.059 -0.731 0.000 1.132 37 L HN 0.120 nan 8.230 nan 0.000 0.486 38 F N 1.199 120.950 119.950 -0.332 0.000 2.382 38 F HA 0.502 5.030 4.527 0.001 0.000 0.361 38 F C 0.109 175.743 175.800 -0.277 0.000 1.109 38 F CA -0.605 57.047 58.000 -0.581 0.000 1.031 38 F CB 0.926 39.459 39.000 -0.778 0.000 1.234 38 F HN -0.277 nan 8.300 nan 0.000 0.445 39 R N 2.032 122.492 120.500 -0.067 0.000 2.207 39 R HA 0.421 4.761 4.340 0.001 0.000 0.334 39 R C 0.076 176.603 176.300 0.379 0.000 1.013 39 R CA -0.527 55.666 56.100 0.154 0.000 0.858 39 R CB 1.257 31.594 30.300 0.063 0.000 1.094 39 R HN 0.696 nan 8.270 nan 0.000 0.457 40 S N 1.621 117.562 115.700 0.400 0.000 2.596 40 S HA 0.092 4.562 4.470 0.001 0.000 0.260 40 S C 1.459 176.095 174.600 0.060 0.000 1.336 40 S CA -0.303 58.091 58.200 0.324 0.000 0.993 40 S CB 1.244 64.607 63.200 0.271 0.000 0.923 40 S HN 0.701 nan 8.310 nan 0.000 0.567 41 A N 1.543 124.351 122.820 -0.020 0.000 2.076 41 A HA -0.160 4.161 4.320 0.001 0.000 0.220 41 A C 2.031 179.394 177.584 -0.368 0.000 1.160 41 A CA 1.503 53.473 52.037 -0.112 0.000 0.653 41 A CB -1.048 17.948 19.000 -0.007 0.000 0.801 41 A HN 0.938 nan 8.150 nan 0.000 0.455 42 N N -0.686 117.527 118.700 -0.811 0.000 2.463 42 N HA 0.020 4.760 4.740 0.001 0.000 0.181 42 N C 0.574 175.756 175.510 -0.547 0.000 1.078 42 N CA 0.261 52.747 53.050 -0.939 0.000 0.902 42 N CB -0.334 37.155 38.487 -1.663 0.000 0.970 42 N HN 0.495 nan 8.380 nan 0.000 0.451 43 M N 0.705 120.084 119.600 -0.368 0.000 2.291 43 M HA 0.435 4.915 4.480 0.001 0.000 0.324 43 M C 0.414 176.652 176.300 -0.104 0.000 1.148 43 M CA -0.801 54.391 55.300 -0.180 0.000 1.104 43 M CB 1.407 33.988 32.600 -0.030 0.000 1.483 43 M HN 0.012 nan 8.290 nan 0.000 0.467 44 A N 0.985 123.770 122.820 -0.058 0.000 2.483 44 A HA 0.248 4.569 4.320 0.001 0.000 0.238 44 A C 0.592 178.164 177.584 -0.021 0.000 1.070 44 A CA -0.110 51.904 52.037 -0.038 0.000 0.770 44 A CB -0.268 18.718 19.000 -0.023 0.000 1.008 44 A HN 0.930 nan 8.150 nan 0.000 0.497 45 S N 1.361 117.049 115.700 -0.020 0.000 3.484 45 S HA -0.107 4.363 4.470 0.001 0.000 0.384 45 S C -1.956 172.647 174.600 0.005 0.000 0.932 45 S CA 0.721 58.915 58.200 -0.011 0.000 1.293 45 S CB -1.788 61.403 63.200 -0.016 0.000 0.919 45 S HN 0.827 nan 8.310 nan 0.000 0.540 46 P HA 0.178 nan 4.420 nan 0.000 0.269 46 P C -0.342 177.025 177.300 0.112 0.000 1.215 46 P CA -0.091 63.053 63.100 0.073 0.000 0.780 46 P CB 0.560 32.295 31.700 0.058 0.000 0.898 47 D N 2.589 123.106 120.400 0.195 0.000 2.312 47 D HA 0.189 4.830 4.640 0.001 0.000 0.252 47 D C 0.228 176.750 176.300 0.368 0.000 1.150 47 D CA 0.441 54.549 54.000 0.180 0.000 0.870 47 D CB 0.953 41.742 40.800 -0.019 0.000 1.153 47 D HN 0.274 nan 8.370 nan 0.000 0.457 48 K N 1.688 122.230 120.400 0.235 0.000 2.443 48 K HA 0.466 4.787 4.320 0.001 0.000 0.251 48 K C -0.101 176.615 176.600 0.193 0.000 0.972 48 K CA -0.847 55.582 56.287 0.237 0.000 0.833 48 K CB 2.086 34.645 32.500 0.100 0.000 1.317 48 K HN 0.166 nan 8.250 nan 0.000 0.441 49 L N 0.971 122.321 121.223 0.212 0.000 2.476 49 L HA 0.027 4.368 4.340 0.001 0.000 0.255 49 L C 1.809 178.720 176.870 0.068 0.000 1.218 49 L CA 0.040 54.966 54.840 0.143 0.000 0.819 49 L CB 0.640 42.800 42.059 0.169 0.000 1.119 49 L HN 0.890 nan 8.230 nan 0.000 0.485 50 S N -1.783 113.945 115.700 0.047 0.000 2.442 50 S HA -0.160 4.311 4.470 0.001 0.000 0.236 50 S C 1.558 176.172 174.600 0.023 0.000 1.007 50 S CA 1.128 59.344 58.200 0.026 0.000 0.965 50 S CB -0.798 62.413 63.200 0.019 0.000 0.773 50 S HN 0.887 nan 8.310 nan 0.000 0.504 51 T N -2.573 111.998 114.554 0.030 0.000 3.118 51 T HA 0.420 4.771 4.350 0.001 0.000 0.260 51 T C 1.694 176.397 174.700 0.006 0.000 1.139 51 T CA 0.788 62.899 62.100 0.019 0.000 1.085 51 T CB -0.524 68.359 68.868 0.025 0.000 0.934 51 T HN 1.178 nan 8.240 nan 0.000 0.518 52 G N 1.188 109.990 108.800 0.005 0.000 2.195 52 G HA2 -0.187 3.773 3.960 0.001 0.000 0.246 52 G HA3 -0.187 3.773 3.960 0.001 0.000 0.246 52 G C 0.044 174.916 174.900 -0.047 0.000 0.984 52 G CA -0.142 44.951 45.100 -0.011 0.000 0.633 52 G HN 0.544 nan 8.290 nan 0.000 0.525 53 I N 2.460 122.989 120.570 -0.068 0.000 2.587 53 I HA 0.406 4.577 4.170 0.001 0.000 0.284 53 I C 1.349 177.261 176.117 -0.341 0.000 1.134 53 I CA 0.934 62.113 61.300 -0.201 0.000 1.410 53 I CB 0.107 37.993 38.000 -0.189 0.000 1.392 53 I HN 0.219 nan 8.210 nan 0.000 0.545 54 G N 6.267 114.796 108.800 -0.451 0.000 2.820 54 G HA2 0.760 4.721 3.960 0.001 0.000 0.291 54 G HA3 0.760 4.721 3.960 0.001 0.000 0.291 54 G C -1.440 172.936 174.900 -0.874 0.000 1.323 54 G CA -0.427 44.423 45.100 -0.415 0.000 1.055 54 G HN 0.331 nan 8.290 nan 0.000 0.520 55 F N -1.118 118.783 119.950 -0.082 0.000 2.573 55 F HA 0.334 4.861 4.527 0.001 0.000 0.316 55 F C 1.017 176.704 175.800 -0.188 0.000 1.148 55 F CA -0.825 57.016 58.000 -0.265 0.000 0.940 55 F CB 1.952 40.548 39.000 -0.672 0.000 1.214 55 F HN 0.651 nan 8.300 nan 0.000 0.448 56 H N 1.271 120.317 119.070 -0.039 0.000 2.290 56 H HA -0.001 4.556 4.556 0.001 0.000 0.298 56 H C -0.165 175.205 175.328 0.071 0.000 1.087 56 H CA 1.843 57.926 56.048 0.059 0.000 1.291 56 H CB 0.508 30.251 29.762 -0.031 0.000 1.369 56 H HN 0.453 nan 8.280 nan 0.000 0.492 57 S N -1.124 114.610 115.700 0.057 0.000 2.569 57 S HA 0.478 4.949 4.470 0.001 0.000 0.280 57 S C -1.513 172.871 174.600 -0.360 0.000 1.111 57 S CA -0.655 57.549 58.200 0.006 0.000 0.887 57 S CB 1.964 65.269 63.200 0.174 0.000 1.095 57 S HN 0.184 nan 8.310 nan 0.000 0.476 58 F N 1.510 121.505 119.950 0.076 0.000 2.493 58 F HA 0.642 5.170 4.527 0.001 0.000 0.329 58 F C 0.664 176.412 175.800 -0.087 0.000 1.126 58 F CA -0.593 57.370 58.000 -0.062 0.000 0.937 58 F CB 1.531 40.492 39.000 -0.065 0.000 1.146 58 F HN 0.223 nan 8.300 nan 0.000 0.442 59 R N 2.299 122.797 120.500 -0.005 0.000 2.831 59 R HA 0.632 4.972 4.340 0.001 0.000 0.266 59 R C -1.162 175.058 176.300 -0.133 0.000 1.051 59 R CA -1.098 54.949 56.100 -0.088 0.000 0.943 59 R CB 2.161 32.373 30.300 -0.148 0.000 1.228 59 R HN 0.567 nan 8.270 nan 0.000 0.467 60 I N -0.257 120.212 120.570 -0.169 0.000 6.579 60 I HA -0.136 4.035 4.170 0.001 0.000 0.126 60 I C -2.376 173.742 176.117 0.002 0.000 1.827 60 I CA -0.271 60.983 61.300 -0.077 0.000 2.040 60 I CB -2.306 35.645 38.000 -0.081 0.000 3.510 60 I HN 0.489 nan 8.210 nan 0.000 0.170 61 P HA 0.506 nan 4.420 nan 0.000 0.274 61 P C -0.262 177.111 177.300 0.122 0.000 1.231 61 P CA 0.006 63.125 63.100 0.031 0.000 0.790 61 P CB 2.050 33.788 31.700 0.064 0.000 0.951 62 A N 1.859 124.785 122.820 0.177 0.000 2.520 62 A HA 0.631 4.951 4.320 0.001 0.000 0.298 62 A C -1.513 176.293 177.584 0.371 0.000 1.051 62 A CA -0.729 51.456 52.037 0.247 0.000 0.690 62 A CB 1.883 21.003 19.000 0.199 0.000 1.281 62 A HN 0.405 nan 8.150 nan 0.000 0.402 63 V N 2.842 122.958 119.914 0.337 0.000 2.808 63 V HA 0.802 4.922 4.120 0.001 0.000 0.308 63 V C -1.069 175.220 176.094 0.325 0.000 1.099 63 V CA -0.125 62.385 62.300 0.350 0.000 0.920 63 V CB 2.046 34.080 31.823 0.352 0.000 1.014 63 V HN 1.824 nan 8.190 nan 0.000 0.425 64 V N 3.761 123.873 119.914 0.329 0.000 3.007 64 V HA 0.726 4.846 4.120 0.001 0.000 0.311 64 V C -0.675 175.544 176.094 0.208 0.000 1.120 64 V CA -1.051 61.409 62.300 0.267 0.000 0.980 64 V CB 1.945 33.942 31.823 0.291 0.000 1.033 64 V HN 1.026 nan 8.190 nan 0.000 0.429 65 R N 1.960 122.553 120.500 0.156 0.000 2.346 65 R HA 0.621 4.961 4.340 0.001 0.000 0.311 65 R C 0.304 176.652 176.300 0.081 0.000 0.983 65 R CA 0.289 56.447 56.100 0.097 0.000 0.880 65 R CB 1.638 31.976 30.300 0.064 0.000 1.100 65 R HN 1.150 nan 8.270 nan 0.000 0.453 66 T N -0.231 114.356 114.554 0.056 0.000 2.770 66 T HA 0.026 4.377 4.350 0.001 0.000 0.281 66 T C 1.506 176.214 174.700 0.014 0.000 0.981 66 T CA 0.033 62.160 62.100 0.045 0.000 0.955 66 T CB 1.188 70.072 68.868 0.027 0.000 1.060 66 T HN 0.686 nan 8.240 nan 0.000 0.531 67 T N -2.400 112.158 114.554 0.006 0.000 3.072 67 T HA -0.065 4.286 4.350 0.001 0.000 0.266 67 T C 1.832 176.518 174.700 -0.022 0.000 1.127 67 T CA 1.250 63.346 62.100 -0.006 0.000 1.107 67 T CB -1.228 67.638 68.868 -0.005 0.000 0.910 67 T HN 0.872 nan 8.240 nan 0.000 0.513 68 T N -2.630 111.907 114.554 -0.028 0.000 3.067 68 T HA 0.447 4.798 4.350 0.001 0.000 0.257 68 T C 1.987 176.658 174.700 -0.049 0.000 1.105 68 T CA 0.770 62.847 62.100 -0.039 0.000 1.104 68 T CB -0.379 68.463 68.868 -0.044 0.000 0.925 68 T HN 0.890 nan 8.240 nan 0.000 0.498 69 G N 1.319 110.090 108.800 -0.048 0.000 2.213 69 G HA2 -0.235 3.726 3.960 0.001 0.000 0.226 69 G HA3 -0.235 3.726 3.960 0.001 0.000 0.226 69 G C 0.194 175.049 174.900 -0.074 0.000 0.992 69 G CA -0.061 45.001 45.100 -0.063 0.000 0.632 69 G HN 0.773 nan 8.290 nan 0.000 0.511 70 R N 0.576 121.032 120.500 -0.073 0.000 2.623 70 R HA 0.511 4.852 4.340 0.001 0.000 0.271 70 R C 0.112 176.365 176.300 -0.078 0.000 1.043 70 R CA 0.020 56.059 56.100 -0.102 0.000 1.083 70 R CB 0.080 30.333 30.300 -0.079 0.000 0.974 70 R HN 0.311 nan 8.270 nan 0.000 0.436 71 I N 5.621 126.099 120.570 -0.155 0.000 2.377 71 I HA 0.243 4.413 4.170 0.001 0.000 0.293 71 I C -0.437 175.663 176.117 -0.028 0.000 0.987 71 I CA -0.646 60.606 61.300 -0.081 0.000 1.185 71 I CB 1.539 39.460 38.000 -0.131 0.000 1.341 71 I HN 0.384 nan 8.210 nan 0.000 0.455 72 L N 6.215 127.484 121.223 0.076 0.000 2.305 72 L HA 0.710 5.050 4.340 0.001 0.000 0.284 72 L C -0.081 176.746 176.870 -0.071 0.000 1.013 72 L CA -0.594 54.251 54.840 0.008 0.000 0.819 72 L CB 1.621 43.701 42.059 0.035 0.000 1.227 72 L HN 0.643 nan 8.230 nan 0.000 0.417 73 A N 3.963 126.721 122.820 -0.104 0.000 2.303 73 A HA 0.847 5.167 4.320 0.001 0.000 0.320 73 A C -1.049 176.468 177.584 -0.111 0.000 1.192 73 A CA -0.289 51.734 52.037 -0.023 0.000 0.821 73 A CB 0.492 19.485 19.000 -0.013 0.000 1.188 73 A HN 0.515 nan 8.150 nan 0.000 0.492 74 F N 1.219 121.261 119.950 0.152 0.000 2.538 74 F HA 0.819 5.347 4.527 0.001 0.000 0.325 74 F C 0.592 176.251 175.800 -0.235 0.000 1.066 74 F CA -0.100 57.910 58.000 0.018 0.000 0.946 74 F CB 2.418 41.395 39.000 -0.039 0.000 1.199 74 F HN 0.806 nan 8.300 nan 0.000 0.473 75 A N 0.700 123.440 122.820 -0.132 0.000 2.599 75 A HA 0.576 4.896 4.320 0.001 0.000 0.290 75 A C -1.526 175.974 177.584 -0.140 0.000 1.101 75 A CA -0.924 50.931 52.037 -0.303 0.000 0.674 75 A CB 1.157 19.644 19.000 -0.855 0.000 1.277 75 A HN 0.708 nan 8.150 nan 0.000 0.419 76 E N 0.506 120.636 120.200 -0.118 0.000 2.223 76 E HA 0.414 4.765 4.350 0.001 0.000 0.282 76 E C 0.249 176.752 176.600 -0.163 0.000 1.046 76 E CA -0.140 56.201 56.400 -0.099 0.000 0.857 76 E CB 1.222 30.876 29.700 -0.078 0.000 1.055 76 E HN 0.726 nan 8.360 nan 0.000 0.409 77 G N 4.095 112.711 108.800 -0.307 0.000 2.448 77 G HA2 0.125 4.085 3.960 0.001 0.000 0.309 77 G HA3 0.125 4.085 3.960 0.001 0.000 0.309 77 G C -0.098 174.636 174.900 -0.276 0.000 1.027 77 G CA -0.554 44.064 45.100 -0.803 0.000 1.104 77 G HN 0.418 nan 8.290 nan 0.000 0.428 78 R N 2.845 123.218 120.500 -0.212 0.000 2.205 78 R HA 0.208 4.548 4.340 0.001 0.000 0.342 78 R C 1.059 177.355 176.300 -0.006 0.000 1.058 78 R CA -0.740 55.312 56.100 -0.079 0.000 0.904 78 R CB 1.326 31.549 30.300 -0.129 0.000 1.089 78 R HN 0.469 nan 8.270 nan 0.000 0.471 79 R N 1.217 121.683 120.500 -0.057 0.000 2.070 79 R HA -0.118 4.222 4.340 0.001 0.000 0.233 79 R C 1.104 177.153 176.300 -0.418 0.000 1.137 79 R CA 1.495 57.393 56.100 -0.336 0.000 0.945 79 R CB 0.056 29.927 30.300 -0.715 0.000 0.845 79 R HN 0.657 nan 8.270 nan 0.000 0.430 80 H N -1.379 117.655 119.070 -0.060 0.000 2.788 80 H HA 0.183 4.739 4.556 0.001 0.000 0.262 80 H C 0.894 176.040 175.328 -0.304 0.000 0.968 80 H CA 0.975 56.958 56.048 -0.109 0.000 1.218 80 H CB 0.880 30.577 29.762 -0.108 0.000 1.443 80 H HN 0.251 nan 8.280 nan 0.000 0.478 81 T N -0.732 113.615 114.554 -0.344 0.000 2.681 81 T HA 0.126 4.476 4.350 0.001 0.000 0.296 81 T C 0.390 174.775 174.700 -0.525 0.000 1.157 81 T CA -0.680 60.983 62.100 -0.728 0.000 1.025 81 T CB 1.546 70.137 68.868 -0.461 0.000 1.441 81 T HN 0.138 nan 8.240 nan 0.000 0.504 82 N N -0.599 117.834 118.700 -0.444 0.000 2.383 82 N HA 0.102 4.843 4.740 0.001 0.000 0.192 82 N C 0.214 175.581 175.510 -0.238 0.000 1.141 82 N CA -0.279 52.654 53.050 -0.195 0.000 0.851 82 N CB -0.380 38.067 38.487 -0.066 0.000 0.976 82 N HN 0.670 nan 8.380 nan 0.000 0.465 83 Q N 0.077 119.654 119.800 -0.372 0.000 2.417 83 Q HA 0.089 4.429 4.340 0.001 0.000 0.241 83 Q C -0.016 175.709 176.000 -0.459 0.000 1.008 83 Q CA -0.150 55.345 55.803 -0.514 0.000 0.901 83 Q CB 0.672 28.807 28.738 -1.006 0.000 1.259 83 Q HN 0.196 nan 8.270 nan 0.000 0.489 84 D N 0.231 120.428 120.400 -0.339 0.000 2.317 84 D HA 0.020 4.661 4.640 0.001 0.000 0.211 84 D C 0.040 176.322 176.300 -0.031 0.000 0.966 84 D CA 0.759 54.700 54.000 -0.099 0.000 0.876 84 D CB 0.037 40.886 40.800 0.080 0.000 0.927 84 D HN 0.326 nan 8.370 nan 0.000 0.519 85 F N -1.250 118.684 119.950 -0.026 0.000 2.613 85 F HA 0.736 5.263 4.527 0.001 0.000 0.342 85 F C 0.900 176.672 175.800 -0.046 0.000 1.066 85 F CA -0.749 57.229 58.000 -0.037 0.000 1.002 85 F CB 0.841 39.823 39.000 -0.030 0.000 1.319 85 F HN 0.027 nan 8.300 nan 0.000 0.495 86 G N 0.610 109.521 108.800 0.184 0.000 2.587 86 G HA2 -0.104 3.857 3.960 0.001 0.000 0.212 86 G HA3 -0.104 3.857 3.960 0.001 0.000 0.212 86 G C -1.536 173.380 174.900 0.027 0.000 1.327 86 G CA -0.356 44.801 45.100 0.096 0.000 0.898 86 G HN 1.069 nan 8.290 nan 0.000 0.551 87 D N 0.711 121.151 120.400 0.066 0.000 2.342 87 D HA 0.494 5.134 4.640 0.001 0.000 0.260 87 D C 0.344 176.663 176.300 0.031 0.000 1.278 87 D CA 0.271 54.313 54.000 0.069 0.000 0.910 87 D CB -0.260 40.611 40.800 0.118 0.000 1.079 87 D HN 0.567 nan 8.370 nan 0.000 0.496 88 I N 3.624 124.236 120.570 0.070 0.000 2.534 88 I HA 0.261 4.432 4.170 0.001 0.000 0.288 88 I C -0.402 175.834 176.117 0.198 0.000 1.077 88 I CA -1.022 60.327 61.300 0.081 0.000 1.051 88 I CB 1.853 39.857 38.000 0.007 0.000 1.234 88 I HN 0.154 nan 8.210 nan 0.000 0.425 89 N N 5.603 124.421 118.700 0.198 0.000 2.430 89 N HA 0.434 5.175 4.740 0.001 0.000 0.298 89 N C -1.079 174.472 175.510 0.068 0.000 1.130 89 N CA -0.642 52.530 53.050 0.203 0.000 0.894 89 N CB 2.362 41.009 38.487 0.266 0.000 1.209 89 N HN 0.373 nan 8.380 nan 0.000 0.503 90 L N 2.635 123.890 121.223 0.053 0.000 2.261 90 L HA 0.373 4.713 4.340 0.001 0.000 0.289 90 L C -0.338 176.544 176.870 0.021 0.000 1.059 90 L CA -0.479 54.365 54.840 0.007 0.000 0.816 90 L CB 0.132 42.170 42.059 -0.036 0.000 1.191 90 L HN 0.378 nan 8.230 nan 0.000 0.431 91 V N 4.037 123.975 119.914 0.040 0.000 3.096 91 V HA 0.758 4.879 4.120 0.001 0.000 0.319 91 V C -0.927 175.336 176.094 0.281 0.000 1.103 91 V CA -0.658 61.719 62.300 0.127 0.000 1.016 91 V CB 1.865 33.692 31.823 0.008 0.000 1.090 91 V HN 0.743 nan 8.190 nan 0.000 0.449 92 Y N -0.969 119.375 120.300 0.073 0.000 2.656 92 Y HA 0.847 5.398 4.550 0.001 0.000 0.334 92 Y C -1.180 174.734 175.900 0.023 0.000 1.179 92 Y CA -1.562 56.549 58.100 0.018 0.000 1.050 92 Y CB 1.461 39.775 38.460 -0.244 0.000 1.308 92 Y HN 0.732 nan 8.280 nan 0.000 0.456 93 K N 1.895 122.277 120.400 -0.030 0.000 2.426 93 K HA 0.651 4.971 4.320 0.001 0.000 0.251 93 K C -1.242 175.443 176.600 0.141 0.000 0.941 93 K CA -1.144 55.067 56.287 -0.128 0.000 0.808 93 K CB 3.002 35.331 32.500 -0.285 0.000 1.265 93 K HN 0.769 nan 8.250 nan 0.000 0.432 94 R N 0.342 120.919 120.500 0.130 0.000 2.787 94 R HA 0.336 4.676 4.340 0.001 0.000 0.271 94 R C -0.256 175.981 176.300 -0.105 0.000 0.993 94 R CA -0.933 55.221 56.100 0.090 0.000 0.993 94 R CB 1.480 31.820 30.300 0.065 0.000 1.155 94 R HN 0.714 nan 8.270 nan 0.000 0.486 95 T N -0.978 113.258 114.554 -0.529 0.000 2.930 95 T HA 0.070 4.421 4.350 0.001 0.000 0.306 95 T C 0.954 175.452 174.700 -0.336 0.000 1.045 95 T CA -0.442 61.221 62.100 -0.728 0.000 1.134 95 T CB 0.903 69.257 68.868 -0.857 0.000 0.961 95 T HN 0.500 nan 8.240 nan 0.000 0.545 96 K N 0.944 121.174 120.400 -0.283 0.000 2.097 96 K HA -0.019 4.301 4.320 0.001 0.000 0.206 96 K C 1.388 177.905 176.600 -0.139 0.000 1.049 96 K CA 1.430 57.621 56.287 -0.161 0.000 0.933 96 K CB -0.155 32.268 32.500 -0.129 0.000 0.717 96 K HN 0.916 nan 8.250 nan 0.000 0.442 97 T N -3.460 110.995 114.554 -0.166 0.000 2.907 97 T HA 0.148 4.498 4.350 0.001 0.000 0.290 97 T C 1.016 175.631 174.700 -0.142 0.000 1.066 97 T CA -0.555 61.469 62.100 -0.127 0.000 1.012 97 T CB 1.722 70.528 68.868 -0.103 0.000 1.184 97 T HN 0.088 nan 8.240 nan 0.000 0.522 98 T N -2.136 112.355 114.554 -0.106 0.000 3.118 98 T HA 0.284 4.634 4.350 0.001 0.000 0.260 98 T C 1.587 176.228 174.700 -0.098 0.000 1.139 98 T CA 0.483 62.523 62.100 -0.100 0.000 1.085 98 T CB -0.342 68.482 68.868 -0.073 0.000 0.934 98 T HN 0.884 nan 8.240 nan 0.000 0.518 99 A N 1.944 124.707 122.820 -0.096 0.000 2.419 99 A HA 0.277 4.598 4.320 0.001 0.000 0.233 99 A C 1.882 179.418 177.584 -0.080 0.000 1.217 99 A CA 0.293 52.282 52.037 -0.078 0.000 0.944 99 A CB -0.187 18.778 19.000 -0.057 0.000 1.025 99 A HN 0.595 nan 8.150 nan 0.000 0.524 100 N N 0.035 118.669 118.700 -0.111 0.000 2.463 100 N HA -0.086 4.655 4.740 0.001 0.000 0.181 100 N C 0.216 175.675 175.510 -0.086 0.000 1.078 100 N CA 0.872 53.862 53.050 -0.100 0.000 0.902 100 N CB -0.446 37.964 38.487 -0.128 0.000 0.970 100 N HN 0.260 nan 8.380 nan 0.000 0.451 101 N N -0.599 118.033 118.700 -0.114 0.000 2.778 101 N HA -0.165 4.576 4.740 0.001 0.000 0.249 101 N C 0.672 176.212 175.510 0.050 0.000 1.069 101 N CA 1.227 54.256 53.050 -0.036 0.000 0.831 101 N CB -1.745 36.747 38.487 0.008 0.000 1.142 101 N HN 0.736 nan 8.380 nan 0.000 0.573 102 G N -0.575 108.116 108.800 -0.182 0.000 2.249 102 G HA2 -0.215 3.745 3.960 0.001 0.000 0.273 102 G HA3 -0.215 3.745 3.960 0.001 0.000 0.273 102 G C 1.117 176.364 174.900 0.578 0.000 1.036 102 G CA 1.122 46.125 45.100 -0.161 0.000 0.824 102 G HN 1.026 nan 8.290 nan 0.000 0.504 103 A N -0.836 122.200 122.820 0.360 0.000 2.015 103 A HA 0.483 4.803 4.320 0.001 0.000 0.219 103 A C 1.764 179.664 177.584 0.526 0.000 1.163 103 A CA 2.165 54.469 52.037 0.445 0.000 0.646 103 A CB -0.094 19.063 19.000 0.263 0.000 0.806 103 A HN 2.114 nan 8.150 nan 0.000 0.448 104 S N -3.397 112.522 115.700 0.365 0.000 2.627 104 S HA 0.587 5.058 4.470 0.001 0.000 0.283 104 S C -2.565 171.937 174.600 -0.162 0.000 1.127 104 S CA -1.159 57.050 58.200 0.014 0.000 0.863 104 S CB 1.529 64.707 63.200 -0.036 0.000 1.121 104 S HN -0.099 nan 8.310 nan 0.000 0.479 105 P HA -0.119 nan 4.420 nan 0.000 0.216 105 P C 1.578 178.856 177.300 -0.037 0.000 1.150 105 P CA 1.913 64.761 63.100 -0.419 0.000 0.843 105 P CB -0.145 31.253 31.700 -0.503 0.000 0.787 106 S N -1.774 113.882 115.700 -0.075 0.000 2.507 106 S HA -0.101 4.370 4.470 0.001 0.000 0.235 106 S C 1.418 176.007 174.600 -0.019 0.000 0.988 106 S CA 0.913 59.091 58.200 -0.035 0.000 0.944 106 S CB -0.967 62.201 63.200 -0.052 0.000 0.762 106 S HN 0.092 nan 8.310 nan 0.000 0.526 107 D N 0.230 120.626 120.400 -0.005 0.000 2.355 107 D HA 0.108 4.748 4.640 0.001 0.000 0.218 107 D C -0.545 175.595 176.300 -0.267 0.000 1.004 107 D CA 0.347 54.267 54.000 -0.134 0.000 0.880 107 D CB 0.049 40.746 40.800 -0.172 0.000 0.911 107 D HN 0.552 nan 8.370 nan 0.000 0.528 108 W N 1.759 123.000 121.300 -0.099 0.000 2.520 108 W HA 0.288 4.949 4.660 0.001 0.000 0.323 108 W C 0.742 177.170 176.519 -0.153 0.000 1.062 108 W CA -0.860 56.396 57.345 -0.149 0.000 1.215 108 W CB 1.013 30.361 29.460 -0.187 0.000 1.340 108 W HN -0.301 nan 8.180 nan 0.000 0.516 109 E N 2.966 123.210 120.200 0.072 0.000 2.409 109 E HA 0.067 4.417 4.350 0.001 0.000 0.257 109 E C -1.906 174.668 176.600 -0.043 0.000 1.150 109 E CA -1.369 55.025 56.400 -0.010 0.000 0.942 109 E CB -0.049 29.623 29.700 -0.047 0.000 0.979 109 E HN -0.003 nan 8.360 nan 0.000 0.447 110 P HA -0.019 nan 4.420 nan 0.000 0.272 110 P C -0.628 176.582 177.300 -0.150 0.000 1.240 110 P CA -0.401 62.640 63.100 -0.098 0.000 0.791 110 P CB 0.387 32.050 31.700 -0.063 0.000 0.978 111 L N 2.166 123.301 121.223 -0.146 0.000 2.540 111 L HA 0.035 4.375 4.340 0.001 0.000 0.276 111 L C 0.562 177.348 176.870 -0.140 0.000 1.212 111 L CA 1.230 55.982 54.840 -0.146 0.000 0.893 111 L CB -0.284 41.761 42.059 -0.023 0.000 1.138 111 L HN 0.333 nan 8.230 nan 0.000 0.491 112 R N 3.091 123.419 120.500 -0.287 0.000 2.930 112 R HA 0.562 4.903 4.340 0.001 0.000 0.257 112 R C -1.189 175.062 176.300 -0.081 0.000 1.107 112 R CA -0.976 54.956 56.100 -0.279 0.000 0.999 112 R CB 1.504 31.422 30.300 -0.636 0.000 1.209 112 R HN 0.620 nan 8.270 nan 0.000 0.486 113 E N 0.301 120.582 120.200 0.136 0.000 2.210 113 E HA 0.211 4.562 4.350 0.001 0.000 0.266 113 E C -0.203 176.573 176.600 0.293 0.000 0.883 113 E CA -0.447 56.084 56.400 0.218 0.000 0.761 113 E CB 1.998 31.787 29.700 0.149 0.000 1.156 113 E HN 0.313 nan 8.360 nan 0.000 0.412 114 V N 3.735 123.721 119.914 0.120 0.000 2.331 114 V HA 0.066 4.186 4.120 0.001 0.000 0.242 114 V C 0.454 176.430 176.094 -0.197 0.000 1.034 114 V CA 0.707 62.889 62.300 -0.197 0.000 1.027 114 V CB 0.756 32.235 31.823 -0.575 0.000 0.667 114 V HN 0.504 nan 8.190 nan 0.000 0.457 115 V N -1.198 118.545 119.914 -0.286 0.000 2.924 115 V HA 0.766 4.887 4.120 0.001 0.000 0.300 115 V C 0.141 175.946 176.094 -0.481 0.000 1.227 115 V CA 0.410 62.394 62.300 -0.527 0.000 0.954 115 V CB 1.836 33.038 31.823 -1.034 0.000 1.055 115 V HN 0.265 nan 8.190 nan 0.000 0.429 116 G N 2.693 111.280 108.800 -0.354 0.000 4.162 116 G HA2 0.204 4.164 3.960 0.001 0.000 0.252 116 G HA3 0.204 4.164 3.960 0.001 0.000 0.252 116 G C 0.265 175.237 174.900 0.120 0.000 1.064 116 G CA 0.528 45.605 45.100 -0.037 0.000 0.850 116 G HN 1.312 nan 8.290 nan 0.000 0.454 117 S N 0.733 116.467 115.700 0.056 0.000 2.546 117 S HA 0.514 4.984 4.470 0.001 0.000 0.290 117 S C 1.015 175.868 174.600 0.421 0.000 1.290 117 S CA 0.524 58.854 58.200 0.216 0.000 1.069 117 S CB 1.038 64.322 63.200 0.141 0.000 0.846 117 S HN 1.927 nan 8.310 nan 0.000 0.495 118 G N 1.931 110.893 108.800 0.271 0.000 2.725 118 G HA2 0.240 4.201 3.960 0.001 0.000 0.220 118 G HA3 0.240 4.201 3.960 0.001 0.000 0.220 118 G C 0.247 175.282 174.900 0.226 0.000 1.357 118 G CA -0.220 45.031 45.100 0.251 0.000 0.866 118 G HN 1.985 nan 8.290 nan 0.000 0.548 119 A N -0.075 122.849 122.820 0.173 0.000 2.535 119 A HA 0.750 5.070 4.320 0.001 0.000 0.273 119 A C 1.340 178.967 177.584 0.072 0.000 1.267 119 A CA 1.335 53.450 52.037 0.130 0.000 0.940 119 A CB -0.290 18.775 19.000 0.108 0.000 1.101 119 A HN 2.212 nan 8.150 nan 0.000 0.521 120 G N -0.806 108.019 108.800 0.042 0.000 2.535 120 G HA2 0.447 4.408 3.960 0.001 0.000 0.282 120 G HA3 0.447 4.408 3.960 0.001 0.000 0.282 120 G C -0.312 174.441 174.900 -0.244 0.000 1.350 120 G CA -0.121 44.859 45.100 -0.201 0.000 1.039 120 G HN 0.122 nan 8.290 nan 0.000 0.509 121 T N 0.622 114.858 114.554 -0.530 0.000 2.743 121 T HA 0.316 4.667 4.350 0.001 0.000 0.292 121 T C -1.246 173.193 174.700 -0.434 0.000 0.972 121 T CA 0.073 61.969 62.100 -0.340 0.000 0.967 121 T CB 0.517 69.221 68.868 -0.274 0.000 0.926 121 T HN 0.372 nan 8.240 nan 0.000 0.459 122 W N 2.468 123.755 121.300 -0.021 0.000 2.376 122 W HA 0.644 5.304 4.660 0.000 0.000 0.312 122 W C 0.673 177.179 176.519 -0.021 0.000 1.060 122 W CA -0.295 57.065 57.345 0.026 0.000 1.221 122 W CB 1.542 31.018 29.460 0.026 0.000 1.281 122 W HN 0.958 nan 8.180 nan 0.000 0.456 123 G N 1.269 110.177 108.800 0.181 0.000 2.664 123 G HA2 0.266 4.226 3.960 0.001 0.000 0.303 123 G HA3 0.266 4.226 3.960 0.001 0.000 0.303 123 G C -0.527 174.415 174.900 0.069 0.000 1.243 123 G CA -1.020 44.133 45.100 0.088 0.000 0.826 123 G HN 0.294 nan 8.290 nan 0.000 0.498 124 N N 0.671 119.402 118.700 0.052 0.000 2.725 124 N HA -0.116 4.625 4.740 0.001 0.000 0.251 124 N C -2.576 172.956 175.510 0.038 0.000 1.031 124 N CA 0.948 54.035 53.050 0.062 0.000 0.720 124 N CB -0.753 37.766 38.487 0.053 0.000 0.930 124 N HN 0.436 nan 8.380 nan 0.000 0.543 125 P HA 0.024 nan 4.420 nan 0.000 0.263 125 P C -0.605 176.661 177.300 -0.057 0.000 1.195 125 P CA 0.599 63.645 63.100 -0.090 0.000 0.762 125 P CB 0.778 32.405 31.700 -0.123 0.000 0.799 126 T N 5.349 119.866 114.554 -0.061 0.000 3.133 126 T HA 0.320 4.671 4.350 0.001 0.000 0.368 126 T C -2.499 172.226 174.700 0.041 0.000 1.190 126 T CA -1.391 60.720 62.100 0.018 0.000 1.282 126 T CB 1.052 69.951 68.868 0.053 0.000 1.042 126 T HN 0.347 nan 8.240 nan 0.000 0.536 127 P HA 0.584 nan 4.420 nan 0.000 0.284 127 P C -0.853 176.557 177.300 0.184 0.000 1.258 127 P CA -0.662 62.452 63.100 0.024 0.000 0.824 127 P CB 1.960 33.614 31.700 -0.076 0.000 1.038 128 V N 2.708 122.784 119.914 0.271 0.000 2.851 128 V HA 0.251 4.372 4.120 0.001 0.000 0.307 128 V C -0.965 175.313 176.094 0.306 0.000 1.129 128 V CA -0.873 61.601 62.300 0.290 0.000 0.932 128 V CB 2.470 34.487 31.823 0.323 0.000 1.024 128 V HN 0.199 nan 8.190 nan 0.000 0.426 129 V N 5.997 126.053 119.914 0.236 0.000 2.406 129 V HA 0.416 4.536 4.120 0.001 0.000 0.272 129 V C 0.190 176.390 176.094 0.177 0.000 1.043 129 V CA -0.230 62.180 62.300 0.183 0.000 0.915 129 V CB 1.312 33.219 31.823 0.139 0.000 0.988 129 V HN 0.914 nan 8.190 nan 0.000 0.466 130 D N 2.677 123.172 120.400 0.158 0.000 2.423 130 D HA 0.127 4.768 4.640 0.001 0.000 0.255 130 D C 0.829 177.175 176.300 0.077 0.000 1.174 130 D CA -0.406 53.685 54.000 0.152 0.000 1.008 130 D CB 1.702 42.615 40.800 0.189 0.000 1.101 130 D HN 0.604 nan 8.370 nan 0.000 0.516 131 D N -0.718 119.722 120.400 0.068 0.000 2.264 131 D HA -0.141 4.500 4.640 0.001 0.000 0.208 131 D C 0.935 177.244 176.300 0.016 0.000 0.966 131 D CA 0.812 54.836 54.000 0.040 0.000 0.864 131 D CB 0.141 40.963 40.800 0.037 0.000 0.933 131 D HN 0.412 nan 8.370 nan 0.000 0.499 132 D N -1.085 119.318 120.400 0.005 0.000 2.340 132 D HA -0.060 4.581 4.640 0.001 0.000 0.220 132 D C 0.500 176.779 176.300 -0.035 0.000 1.039 132 D CA 0.103 54.093 54.000 -0.018 0.000 0.866 132 D CB -0.394 40.390 40.800 -0.027 0.000 0.913 132 D HN 0.035 nan 8.370 nan 0.000 0.523 133 N N -0.794 117.890 118.700 -0.027 0.000 2.878 133 N HA -0.161 4.579 4.740 0.001 0.000 0.247 133 N C -0.998 174.460 175.510 -0.086 0.000 1.021 133 N CA 1.087 54.113 53.050 -0.040 0.000 0.873 133 N CB -1.990 36.472 38.487 -0.042 0.000 1.128 133 N HN 0.186 nan 8.380 nan 0.000 0.571 134 T N 1.170 115.649 114.554 -0.126 0.000 2.867 134 T HA 0.288 4.638 4.350 0.001 0.000 0.297 134 T C 0.633 175.209 174.700 -0.206 0.000 0.989 134 T CA 0.181 62.137 62.100 -0.240 0.000 1.159 134 T CB 0.306 68.943 68.868 -0.386 0.000 0.928 134 T HN 0.164 nan 8.240 nan 0.000 0.538 135 I N 4.406 124.867 120.570 -0.181 0.000 2.307 135 I HA 0.269 4.439 4.170 0.001 0.000 0.289 135 I C -0.325 175.837 176.117 0.076 0.000 1.021 135 I CA -0.582 60.728 61.300 0.017 0.000 1.224 135 I CB 0.345 38.440 38.000 0.159 0.000 1.376 135 I HN 0.507 nan 8.210 nan 0.000 0.470 136 Y N 6.314 126.730 120.300 0.193 0.000 2.304 136 Y HA 0.518 5.069 4.550 0.001 0.000 0.328 136 Y C -0.127 175.814 175.900 0.067 0.000 1.123 136 Y CA -0.574 57.603 58.100 0.127 0.000 1.218 136 Y CB 1.248 39.804 38.460 0.159 0.000 1.207 136 Y HN 0.405 nan 8.280 nan 0.000 0.495 137 L N 4.925 126.205 121.223 0.095 0.000 2.415 137 L HA 0.536 4.877 4.340 0.001 0.000 0.268 137 L C -1.677 175.056 176.870 -0.229 0.000 0.984 137 L CA -0.487 54.265 54.840 -0.145 0.000 0.853 137 L CB 0.039 41.824 42.059 -0.458 0.000 1.215 137 L HN 0.357 nan 8.230 nan 0.000 0.419 138 F N 5.156 125.038 119.950 -0.113 0.000 2.389 138 F HA 0.617 5.144 4.527 0.001 0.000 0.337 138 F C 0.097 175.851 175.800 -0.077 0.000 1.112 138 F CA 0.061 57.993 58.000 -0.112 0.000 1.192 138 F CB 0.965 39.866 39.000 -0.165 0.000 1.185 138 F HN 0.282 nan 8.300 nan 0.000 0.552 139 L N 1.209 122.540 121.223 0.180 0.000 2.415 139 L HA 0.481 4.821 4.340 0.001 0.000 0.256 139 L C -0.707 176.293 176.870 0.218 0.000 1.010 139 L CA -0.791 54.148 54.840 0.166 0.000 0.826 139 L CB 2.408 44.588 42.059 0.201 0.000 1.405 139 L HN 0.430 nan 8.230 nan 0.000 0.410 140 S N -0.130 115.663 115.700 0.155 0.000 2.608 140 S HA 0.612 5.083 4.470 0.001 0.000 0.291 140 S C -1.548 173.138 174.600 0.143 0.000 1.146 140 S CA -0.462 57.804 58.200 0.110 0.000 1.043 140 S CB 1.671 64.838 63.200 -0.055 0.000 1.037 140 S HN 0.544 nan 8.310 nan 0.000 0.520 141 W N 3.402 124.623 121.300 -0.131 0.000 3.032 141 W HA 0.591 5.252 4.660 0.001 0.000 0.335 141 W C -1.341 174.988 176.519 -0.317 0.000 1.154 141 W CA -0.468 56.645 57.345 -0.388 0.000 1.204 141 W CB 1.133 30.193 29.460 -0.666 0.000 1.416 141 W HN 0.794 nan 8.180 nan 0.000 0.521 142 N N 2.885 120.809 118.700 -1.293 0.000 2.525 142 N HA 0.582 5.322 4.740 0.001 0.000 0.270 142 N C -0.434 173.799 175.510 -2.128 0.000 1.321 142 N CA -0.846 51.349 53.050 -1.425 0.000 0.797 142 N CB 1.379 39.526 38.487 -0.566 0.000 1.529 142 N HN 0.641 nan 8.380 nan 0.000 0.491 143 G N -0.995 106.922 108.800 -1.471 0.000 2.636 143 G HA2 0.378 4.338 3.960 0.001 0.000 0.246 143 G HA3 0.378 4.338 3.960 0.001 0.000 0.246 143 G C 1.027 175.758 174.900 -0.281 0.000 1.216 143 G CA 0.017 44.684 45.100 -0.721 0.000 0.854 143 G HN 0.753 nan 8.290 nan 0.000 0.572 144 A N -0.043 122.716 122.820 -0.101 0.000 2.019 144 A HA 0.011 4.332 4.320 0.001 0.000 0.219 144 A C 2.168 179.741 177.584 -0.018 0.000 1.164 144 A CA 2.296 54.313 52.037 -0.034 0.000 0.644 144 A CB -0.395 18.621 19.000 0.028 0.000 0.805 144 A HN 1.118 nan 8.150 nan 0.000 0.449 145 T N -4.746 109.784 114.554 -0.039 0.000 3.182 145 T HA 0.478 4.828 4.350 0.001 0.000 0.277 145 T C -0.204 174.270 174.700 -0.377 0.000 1.013 145 T CA -0.473 61.517 62.100 -0.184 0.000 0.900 145 T CB -0.408 68.318 68.868 -0.237 0.000 1.098 145 T HN 0.214 nan 8.240 nan 0.000 0.543 146 Y N 2.003 122.228 120.300 -0.124 0.000 2.509 146 Y HA 0.685 5.235 4.550 0.001 0.000 0.341 146 Y C 0.538 176.357 175.900 -0.135 0.000 1.038 146 Y CA -0.839 57.184 58.100 -0.128 0.000 1.089 146 Y CB 2.200 40.589 38.460 -0.119 0.000 1.241 146 Y HN 0.319 nan 8.280 nan 0.000 0.468 147 S N 0.178 115.873 115.700 -0.007 0.000 2.618 147 S HA 0.245 4.716 4.470 0.001 0.000 0.277 147 S C 0.304 174.892 174.600 -0.019 0.000 1.138 147 S CA -0.953 57.196 58.200 -0.086 0.000 0.844 147 S CB 1.974 64.822 63.200 -0.587 0.000 1.127 147 S HN 0.808 nan 8.310 nan 0.000 0.474 148 Q N 0.880 120.664 119.800 -0.026 0.000 2.077 148 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 148 Q C 1.009 176.887 176.000 -0.204 0.000 0.989 148 Q CA 2.263 57.939 55.803 -0.211 0.000 0.853 148 Q CB -0.229 28.096 28.738 -0.687 0.000 0.907 148 Q HN 0.758 nan 8.270 nan 0.000 0.418 149 N N -0.742 117.834 118.700 -0.206 0.000 2.405 149 N HA 0.116 4.856 4.740 0.001 0.000 0.175 149 N C 0.385 175.802 175.510 -0.154 0.000 1.051 149 N CA 1.012 53.956 53.050 -0.176 0.000 0.899 149 N CB 0.694 39.081 38.487 -0.168 0.000 1.000 149 N HN 0.373 nan 8.380 nan 0.000 0.451 150 G N 1.727 110.414 108.800 -0.189 0.000 2.814 150 G HA2 -0.251 3.710 3.960 0.001 0.000 0.677 150 G HA3 -0.251 3.710 3.960 0.001 0.000 0.677 150 G C -0.264 174.511 174.900 -0.208 0.000 1.429 150 G CA -0.155 44.834 45.100 -0.184 0.000 0.868 150 G HN 0.087 nan 8.290 nan 0.000 0.553 151 K N -0.982 119.299 120.400 -0.198 0.000 3.088 151 K HA -0.151 4.169 4.320 0.001 0.000 0.273 151 K C 0.156 176.639 176.600 -0.195 0.000 1.111 151 K CA 1.799 57.985 56.287 -0.169 0.000 0.803 151 K CB -1.488 30.939 32.500 -0.120 0.000 1.226 151 K HN 0.794 nan 8.250 nan 0.000 0.485 152 D N 0.328 120.540 120.400 -0.312 0.000 2.264 152 D HA 0.273 4.913 4.640 0.001 0.000 0.249 152 D C 0.223 176.398 176.300 -0.210 0.000 1.070 152 D CA -0.418 53.376 54.000 -0.344 0.000 0.912 152 D CB 1.514 41.773 40.800 -0.901 0.000 1.193 152 D HN -0.229 nan 8.370 nan 0.000 0.427 153 V N 3.092 122.975 119.914 -0.051 0.000 2.383 153 V HA 0.212 4.333 4.120 0.001 0.000 0.275 153 V C 0.747 176.896 176.094 0.092 0.000 1.036 153 V CA -0.621 61.676 62.300 -0.006 0.000 0.889 153 V CB 0.845 32.662 31.823 -0.010 0.000 0.985 153 V HN 0.311 nan 8.190 nan 0.000 0.459 154 L N 6.473 127.734 121.223 0.063 0.000 2.475 154 L HA 0.275 4.615 4.340 0.001 0.000 0.253 154 L C -1.069 175.807 176.870 0.010 0.000 1.198 154 L CA -1.344 53.550 54.840 0.089 0.000 0.814 154 L CB 0.416 42.508 42.059 0.056 0.000 1.134 154 L HN 0.397 nan 8.230 nan 0.000 0.478 155 P HA -0.172 nan 4.420 nan 0.000 0.218 155 P C 0.482 177.727 177.300 -0.091 0.000 1.148 155 P CA 1.145 64.189 63.100 -0.095 0.000 0.822 155 P CB -0.011 31.565 31.700 -0.207 0.000 0.784 156 D N -2.230 118.123 120.400 -0.079 0.000 2.340 156 D HA 0.088 4.729 4.640 0.001 0.000 0.220 156 D C 1.426 177.697 176.300 -0.048 0.000 1.039 156 D CA 0.625 54.586 54.000 -0.067 0.000 0.866 156 D CB -0.757 40.006 40.800 -0.062 0.000 0.913 156 D HN 0.239 nan 8.370 nan 0.000 0.523 157 G N -0.458 108.317 108.800 -0.042 0.000 2.213 157 G HA2 -0.270 3.690 3.960 0.001 0.000 0.236 157 G HA3 -0.270 3.690 3.960 0.001 0.000 0.236 157 G C 0.502 175.377 174.900 -0.042 0.000 0.991 157 G CA 0.198 45.275 45.100 -0.038 0.000 0.629 157 G HN 0.456 nan 8.290 nan 0.000 0.517 158 T N 1.382 115.910 114.554 -0.043 0.000 2.934 158 T HA 0.390 4.741 4.350 0.001 0.000 0.306 158 T C 0.611 175.269 174.700 -0.070 0.000 1.042 158 T CA 0.431 62.498 62.100 -0.055 0.000 1.145 158 T CB 1.957 70.792 68.868 -0.054 0.000 0.982 158 T HN 0.555 nan 8.240 nan 0.000 0.544 159 V N 4.778 124.638 119.914 -0.090 0.000 2.407 159 V HA 0.327 4.447 4.120 0.001 0.000 0.278 159 V C 1.050 177.045 176.094 -0.165 0.000 1.037 159 V CA -0.964 61.266 62.300 -0.117 0.000 0.900 159 V CB 1.211 32.973 31.823 -0.102 0.000 0.983 159 V HN 1.121 nan 8.190 nan 0.000 0.459 160 T N 2.847 117.271 114.554 -0.218 0.000 2.898 160 T HA 0.381 4.732 4.350 0.001 0.000 0.301 160 T C -0.158 174.378 174.700 -0.273 0.000 1.049 160 T CA -0.642 61.290 62.100 -0.279 0.000 1.095 160 T CB 0.646 69.298 68.868 -0.359 0.000 0.976 160 T HN 0.579 nan 8.240 nan 0.000 0.539 161 K N 1.112 121.294 120.400 -0.364 0.000 2.118 161 K HA 0.294 4.614 4.320 0.001 0.000 0.264 161 K C 0.229 176.765 176.600 -0.107 0.000 1.000 161 K CA -0.820 55.296 56.287 -0.284 0.000 0.929 161 K CB 0.989 33.200 32.500 -0.480 0.000 1.021 161 K HN 0.592 nan 8.250 nan 0.000 0.463 162 K N 2.912 123.309 120.400 -0.005 0.000 2.350 162 K HA 0.064 4.384 4.320 0.001 0.000 0.279 162 K C 0.050 176.778 176.600 0.213 0.000 1.027 162 K CA -0.479 55.839 56.287 0.052 0.000 0.969 162 K CB 0.445 32.947 32.500 0.004 0.000 0.954 162 K HN 0.423 nan 8.250 nan 0.000 0.474 163 I N 5.089 125.778 120.570 0.198 0.000 2.906 163 I HA -0.189 3.981 4.170 0.001 0.000 0.302 163 I C 0.520 176.702 176.117 0.108 0.000 1.220 163 I CA 0.995 62.394 61.300 0.165 0.000 1.441 163 I CB -0.465 37.675 38.000 0.234 0.000 1.336 163 I HN 0.816 nan 8.210 nan 0.000 0.565 164 D N 3.105 123.531 120.400 0.045 0.000 2.781 164 D HA 0.232 4.873 4.640 0.001 0.000 0.295 164 D C 0.330 176.651 176.300 0.036 0.000 1.143 164 D CA -0.440 53.593 54.000 0.054 0.000 1.076 164 D CB 0.629 41.481 40.800 0.085 0.000 1.444 164 D HN 0.309 nan 8.370 nan 0.000 0.567 165 S N -1.861 113.875 115.700 0.059 0.000 2.605 165 S HA 0.154 4.624 4.470 0.001 0.000 0.217 165 S C 0.726 175.381 174.600 0.091 0.000 0.958 165 S CA 0.132 58.378 58.200 0.078 0.000 0.919 165 S CB -1.304 61.949 63.200 0.088 0.000 0.780 165 S HN 0.742 nan 8.310 nan 0.000 0.507 166 T N -2.427 112.175 114.554 0.080 0.000 2.828 166 T HA 0.138 4.489 4.350 0.001 0.000 0.290 166 T C 0.743 175.550 174.700 0.177 0.000 1.019 166 T CA -0.774 61.404 62.100 0.130 0.000 1.031 166 T CB 0.439 69.380 68.868 0.121 0.000 1.001 166 T HN 0.501 nan 8.240 nan 0.000 0.531 167 W N 1.308 122.636 121.300 0.046 0.000 2.338 167 W HA -0.160 4.501 4.660 0.001 0.000 0.304 167 W C 1.413 178.061 176.519 0.214 0.000 1.212 167 W CA 1.675 59.081 57.345 0.101 0.000 1.264 167 W CB -0.043 29.469 29.460 0.087 0.000 1.142 167 W HN 0.839 nan 8.180 nan 0.000 0.512 168 E N -0.563 119.729 120.200 0.153 0.000 2.152 168 E HA -0.036 4.315 4.350 0.001 0.000 0.192 168 E C 2.199 178.630 176.600 -0.281 0.000 0.983 168 E CA 1.447 57.864 56.400 0.028 0.000 0.818 168 E CB -0.871 28.925 29.700 0.159 0.000 0.758 168 E HN 0.269 nan 8.360 nan 0.000 0.467 169 G N 0.695 109.231 108.800 -0.439 0.000 3.126 169 G HA2 -0.004 3.956 3.960 0.001 0.000 0.224 169 G HA3 -0.004 3.956 3.960 0.001 0.000 0.224 169 G C 0.317 174.889 174.900 -0.546 0.000 1.142 169 G CA -0.432 44.002 45.100 -1.111 0.000 0.759 169 G HN 0.125 nan 8.290 nan 0.000 0.550 170 R N -0.139 120.230 120.500 -0.218 0.000 2.549 170 R HA 0.578 4.919 4.340 0.001 0.000 0.267 170 R C -0.532 175.746 176.300 -0.036 0.000 1.045 170 R CA -0.894 55.150 56.100 -0.092 0.000 1.115 170 R CB 1.047 31.312 30.300 -0.059 0.000 1.121 170 R HN -0.207 nan 8.270 nan 0.000 0.543 171 R N 1.708 122.165 120.500 -0.072 0.000 2.347 171 R HA 0.167 4.507 4.340 0.001 0.000 0.304 171 R C -0.148 176.143 176.300 -0.015 0.000 1.072 171 R CA -0.114 55.923 56.100 -0.105 0.000 0.980 171 R CB 0.472 30.540 30.300 -0.386 0.000 0.986 171 R HN 0.665 nan 8.270 nan 0.000 0.448 172 H N 1.611 120.669 119.070 -0.020 0.000 2.544 172 H HA 0.315 4.871 4.556 0.001 0.000 0.342 172 H C -0.486 174.854 175.328 0.021 0.000 1.185 172 H CA -0.901 55.123 56.048 -0.040 0.000 1.264 172 H CB 2.170 31.908 29.762 -0.040 0.000 1.607 172 H HN 0.160 nan 8.280 nan 0.000 0.550 173 L N 2.452 123.698 121.223 0.037 0.000 2.325 173 L HA 0.293 4.634 4.340 0.001 0.000 0.281 173 L C -1.690 175.180 176.870 0.000 0.000 1.004 173 L CA -0.352 54.525 54.840 0.062 0.000 0.823 173 L CB 0.476 42.526 42.059 -0.015 0.000 1.236 173 L HN 0.435 nan 8.230 nan 0.000 0.415 174 Y N 4.359 124.722 120.300 0.106 0.000 2.487 174 Y HA 0.716 5.266 4.550 0.001 0.000 0.337 174 Y C -0.776 175.099 175.900 -0.042 0.000 1.076 174 Y CA -0.578 57.570 58.100 0.081 0.000 1.115 174 Y CB 2.187 40.774 38.460 0.213 0.000 1.235 174 Y HN 0.543 nan 8.280 nan 0.000 0.468 175 L N 1.914 123.155 121.223 0.030 0.000 2.409 175 L HA 0.649 4.989 4.340 0.001 0.000 0.272 175 L C -0.589 176.250 176.870 -0.052 0.000 0.980 175 L CA -0.079 54.612 54.840 -0.249 0.000 0.826 175 L CB 1.968 43.700 42.059 -0.545 0.000 1.268 175 L HN 0.661 nan 8.230 nan 0.000 0.407 176 T N 3.382 117.910 114.554 -0.043 0.000 2.930 176 T HA 0.843 5.194 4.350 0.001 0.000 0.290 176 T C -1.351 173.483 174.700 0.222 0.000 1.052 176 T CA -0.377 61.782 62.100 0.098 0.000 1.017 176 T CB 1.211 70.131 68.868 0.088 0.000 1.137 176 T HN 0.799 nan 8.240 nan 0.000 0.511 177 E N 0.818 121.182 120.200 0.274 0.000 2.433 177 E HA 0.532 4.882 4.350 0.001 0.000 0.278 177 E C -1.585 174.943 176.600 -0.119 0.000 0.976 177 E CA -0.835 55.666 56.400 0.167 0.000 0.793 177 E CB 1.533 31.201 29.700 -0.055 0.000 1.311 177 E HN 0.457 nan 8.360 nan 0.000 0.460 178 S N 0.092 115.472 115.700 -0.534 0.000 2.500 178 S HA 0.509 4.980 4.470 0.001 0.000 0.301 178 S C -0.031 174.293 174.600 -0.461 0.000 1.092 178 S CA -0.675 57.041 58.200 -0.807 0.000 1.030 178 S CB 0.845 63.069 63.200 -1.627 0.000 1.031 178 S HN 0.461 nan 8.310 nan 0.000 0.483 179 R N 2.253 122.547 120.500 -0.344 0.000 2.397 179 R HA 0.204 4.544 4.340 0.001 0.000 0.241 179 R C -0.544 175.637 176.300 -0.199 0.000 0.914 179 R CA 0.156 56.118 56.100 -0.231 0.000 1.071 179 R CB -0.173 30.028 30.300 -0.165 0.000 1.116 179 R HN 0.761 nan 8.270 nan 0.000 0.524 180 D N -0.649 119.606 120.400 -0.242 0.000 2.891 180 D HA 0.096 4.736 4.640 0.001 0.000 0.332 180 D C -0.359 175.837 176.300 -0.174 0.000 1.369 180 D CA -0.627 53.266 54.000 -0.177 0.000 0.827 180 D CB 0.125 40.834 40.800 -0.151 0.000 1.141 180 D HN -0.199 nan 8.370 nan 0.000 0.464 181 D N 0.130 120.423 120.400 -0.178 0.000 2.800 181 D HA -0.138 4.502 4.640 0.001 0.000 0.232 181 D C 1.345 177.578 176.300 -0.112 0.000 1.137 181 D CA 1.851 55.779 54.000 -0.120 0.000 0.718 181 D CB -1.271 39.482 40.800 -0.078 0.000 1.084 181 D HN 0.768 nan 8.370 nan 0.000 0.432 182 G N -0.569 108.072 108.800 -0.265 0.000 2.176 182 G HA2 -0.446 3.514 3.960 0.001 0.000 0.253 182 G HA3 -0.446 3.514 3.960 0.001 0.000 0.253 182 G C 0.994 175.842 174.900 -0.086 0.000 0.979 182 G CA 0.841 45.804 45.100 -0.228 0.000 0.641 182 G HN 0.568 nan 8.290 nan 0.000 0.530 183 N N 0.777 119.407 118.700 -0.116 0.000 2.142 183 N HA 0.053 4.794 4.740 0.001 0.000 0.186 183 N C 1.288 176.813 175.510 0.025 0.000 1.023 183 N CA 2.394 55.453 53.050 0.015 0.000 0.852 183 N CB 0.020 38.490 38.487 -0.029 0.000 0.998 183 N HN 0.953 nan 8.380 nan 0.000 0.424 184 T N -4.155 110.270 114.554 -0.215 0.000 2.896 184 T HA 0.578 4.929 4.350 0.001 0.000 0.297 184 T C -1.399 172.982 174.700 -0.532 0.000 1.108 184 T CA -0.874 61.133 62.100 -0.155 0.000 1.004 184 T CB 1.096 69.927 68.868 -0.061 0.000 1.159 184 T HN 0.127 nan 8.240 nan 0.000 0.499 185 W N 1.262 122.551 121.300 -0.020 0.000 2.915 185 W HA 0.600 5.260 4.660 0.001 0.000 0.337 185 W C 0.429 176.920 176.519 -0.047 0.000 1.102 185 W CA -0.736 56.575 57.345 -0.055 0.000 1.224 185 W CB 2.035 31.442 29.460 -0.089 0.000 1.416 185 W HN 0.990 nan 8.180 nan 0.000 0.503 186 S N 1.457 117.254 115.700 0.161 0.000 2.584 186 S HA 0.222 4.692 4.470 0.001 0.000 0.270 186 S C 0.083 174.733 174.600 0.083 0.000 1.346 186 S CA -0.756 57.499 58.200 0.092 0.000 1.018 186 S CB 0.947 64.189 63.200 0.070 0.000 0.899 186 S HN 0.481 nan 8.310 nan 0.000 0.542 187 K N 1.853 122.279 120.400 0.043 0.000 2.472 187 K HA 0.150 4.471 4.320 0.001 0.000 0.280 187 K C -2.479 174.138 176.600 0.029 0.000 1.028 187 K CA -1.294 54.996 56.287 0.005 0.000 1.045 187 K CB -0.265 32.244 32.500 0.015 0.000 0.902 187 K HN 0.379 nan 8.250 nan 0.000 0.478 188 P HA -0.050 nan 4.420 nan 0.000 0.265 188 P C -1.131 176.354 177.300 0.309 0.000 1.193 188 P CA -0.272 62.891 63.100 0.106 0.000 0.765 188 P CB 0.743 32.420 31.700 -0.038 0.000 0.823 189 V N 3.348 123.422 119.914 0.267 0.000 2.472 189 V HA 0.177 4.297 4.120 0.001 0.000 0.290 189 V C 0.378 176.474 176.094 0.003 0.000 1.037 189 V CA -0.402 61.998 62.300 0.167 0.000 0.908 189 V CB 1.482 33.357 31.823 0.086 0.000 0.985 189 V HN 0.486 nan 8.190 nan 0.000 0.454 190 D N 4.097 124.364 120.400 -0.222 0.000 2.336 190 D HA 0.228 4.869 4.640 0.001 0.000 0.249 190 D C 0.368 176.525 176.300 -0.239 0.000 1.213 190 D CA 0.097 53.707 54.000 -0.650 0.000 0.870 190 D CB 1.131 41.593 40.800 -0.563 0.000 1.076 190 D HN 0.468 nan 8.370 nan 0.000 0.483 191 L N 3.272 124.361 121.223 -0.224 0.000 2.769 191 L HA 0.059 4.400 4.340 0.001 0.000 0.240 191 L C 1.922 178.742 176.870 -0.083 0.000 1.163 191 L CA -0.122 54.661 54.840 -0.096 0.000 0.962 191 L CB 0.185 42.198 42.059 -0.078 0.000 1.258 191 L HN 0.324 nan 8.230 nan 0.000 0.513 192 T N -0.202 114.290 114.554 -0.102 0.000 2.665 192 T HA -0.171 4.179 4.350 0.001 0.000 0.268 192 T C 1.919 176.590 174.700 -0.049 0.000 1.035 192 T CA 1.263 63.300 62.100 -0.105 0.000 1.151 192 T CB -0.005 68.736 68.868 -0.211 0.000 0.862 192 T HN 0.177 nan 8.240 nan 0.000 0.438 193 K N 0.904 121.319 120.400 0.025 0.000 2.283 193 K HA 0.002 4.323 4.320 0.001 0.000 0.202 193 K C 2.185 178.756 176.600 -0.049 0.000 1.048 193 K CA 0.818 57.097 56.287 -0.013 0.000 0.948 193 K CB -0.148 32.329 32.500 -0.038 0.000 0.742 193 K HN 0.553 nan 8.250 nan 0.000 0.458 194 E N 0.202 120.378 120.200 -0.040 0.000 2.166 194 E HA 0.016 4.366 4.350 0.001 0.000 0.192 194 E C 1.257 177.824 176.600 -0.055 0.000 0.967 194 E CA 0.349 56.732 56.400 -0.028 0.000 0.840 194 E CB 0.421 30.131 29.700 0.016 0.000 0.795 194 E HN 0.137 nan 8.360 nan 0.000 0.470 195 L N 0.276 121.445 121.223 -0.090 0.000 3.086 195 L HA 0.259 4.599 4.340 0.001 0.000 0.274 195 L C -0.206 176.530 176.870 -0.223 0.000 1.184 195 L CA -0.102 54.661 54.840 -0.127 0.000 1.002 195 L CB 1.521 43.517 42.059 -0.105 0.000 1.383 195 L HN -0.110 nan 8.230 nan 0.000 0.582 196 T N 0.935 115.335 114.554 -0.256 0.000 2.807 196 T HA 0.423 4.774 4.350 0.001 0.000 0.279 196 T C -2.511 171.875 174.700 -0.523 0.000 0.993 196 T CA -1.385 60.461 62.100 -0.424 0.000 0.970 196 T CB 2.019 70.711 68.868 -0.293 0.000 0.950 196 T HN -0.230 nan 8.240 nan 0.000 0.441 197 P HA 0.163 nan 4.420 nan 0.000 0.269 197 P C -0.366 176.655 177.300 -0.466 0.000 1.209 197 P CA -0.386 62.275 63.100 -0.731 0.000 0.776 197 P CB 0.417 31.497 31.700 -1.034 0.000 0.876 198 D N 1.041 121.326 120.400 -0.192 0.000 2.423 198 D HA 0.259 4.900 4.640 0.001 0.000 0.238 198 D C 1.616 177.969 176.300 0.088 0.000 1.142 198 D CA 1.401 55.377 54.000 -0.040 0.000 0.884 198 D CB 0.117 40.904 40.800 -0.021 0.000 1.199 198 D HN 0.657 nan 8.370 nan 0.000 0.438 199 G N 0.684 109.564 108.800 0.134 0.000 2.179 199 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 199 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 199 G C -0.099 174.979 174.900 0.296 0.000 0.977 199 G CA -0.136 45.076 45.100 0.188 0.000 0.641 199 G HN 0.370 nan 8.290 nan 0.000 0.533 200 W N 0.425 121.724 121.300 -0.002 0.000 2.170 200 W HA 0.708 5.369 4.660 0.001 0.000 0.336 200 W C 0.940 177.456 176.519 -0.005 0.000 1.283 200 W CA 0.292 57.634 57.345 -0.005 0.000 1.224 200 W CB 1.002 30.445 29.460 -0.028 0.000 1.132 200 W HN 0.347 nan 8.180 nan 0.000 0.571 201 A N 3.630 126.541 122.820 0.152 0.000 2.284 201 A HA 0.150 4.470 4.320 0.001 0.000 0.219 201 A C 0.178 177.841 177.584 0.132 0.000 2.353 201 A CA -0.293 51.809 52.037 0.108 0.000 1.164 201 A CB -0.877 18.172 19.000 0.082 0.000 1.293 201 A HN 0.675 nan 8.150 nan 0.000 0.586 202 W N 1.481 122.746 121.300 -0.058 0.000 2.170 202 W HA 0.419 5.079 4.660 0.001 0.000 0.342 202 W C -1.092 175.432 176.519 0.007 0.000 1.294 202 W CA 1.409 58.724 57.345 -0.050 0.000 1.246 202 W CB 0.678 30.081 29.460 -0.094 0.000 1.156 202 W HN 0.526 nan 8.180 nan 0.000 0.572 203 D N 2.291 122.227 120.400 -0.772 0.000 2.599 203 D HA 0.670 5.310 4.640 0.001 0.000 0.252 203 D C -1.869 174.018 176.300 -0.688 0.000 1.232 203 D CA -0.425 53.339 54.000 -0.393 0.000 0.819 203 D CB 1.720 42.492 40.800 -0.047 0.000 1.401 203 D HN 0.454 nan 8.370 nan 0.000 0.429 204 A N 0.572 123.252 122.820 -0.233 0.000 2.566 204 A HA 0.612 4.932 4.320 0.001 0.000 0.297 204 A C -1.724 175.835 177.584 -0.040 0.000 1.059 204 A CA -0.602 51.352 52.037 -0.139 0.000 0.691 204 A CB 1.533 20.541 19.000 0.014 0.000 1.282 204 A HN 0.503 nan 8.150 nan 0.000 0.401 205 V N 2.545 122.442 119.914 -0.028 0.000 2.581 205 V HA 0.732 4.853 4.120 0.001 0.000 0.303 205 V C 1.121 177.219 176.094 0.006 0.000 1.041 205 V CA 1.355 63.637 62.300 -0.030 0.000 0.907 205 V CB 1.104 32.904 31.823 -0.038 0.000 0.994 205 V HN 2.784 nan 8.190 nan 0.000 0.442 206 G N 7.550 116.348 108.800 -0.004 0.000 2.651 206 G HA2 -0.221 3.739 3.960 0.001 0.000 0.315 206 G HA3 -0.221 3.739 3.960 0.001 0.000 0.315 206 G C -2.329 172.605 174.900 0.057 0.000 1.258 206 G CA 0.341 45.458 45.100 0.029 0.000 1.002 206 G HN 0.855 nan 8.290 nan 0.000 0.551 207 P HA 0.538 nan 4.420 nan 0.000 0.282 207 P C 0.630 177.986 177.300 0.093 0.000 1.259 207 P CA 1.267 64.429 63.100 0.104 0.000 0.826 207 P CB 1.564 33.369 31.700 0.175 0.000 1.064 208 G N 1.005 109.860 108.800 0.092 0.000 1.937 208 G HA2 -0.042 3.918 3.960 0.001 0.000 0.075 208 G HA3 -0.042 3.918 3.960 0.001 0.000 0.075 208 G C -0.703 174.263 174.900 0.110 0.000 2.264 208 G CA 0.085 45.248 45.100 0.104 0.000 1.288 208 G HN 0.927 nan 8.290 nan 0.000 0.396 209 N N 0.578 119.341 118.700 0.105 0.000 2.745 209 N HA 0.530 5.270 4.740 0.001 0.000 0.256 209 N C -0.076 175.501 175.510 0.112 0.000 1.268 209 N CA 0.190 53.312 53.050 0.121 0.000 0.887 209 N CB 1.192 39.768 38.487 0.149 0.000 1.575 209 N HN 1.081 nan 8.380 nan 0.000 0.496 210 G N -0.133 108.744 108.800 0.128 0.000 2.531 210 G HA2 0.737 4.697 3.960 0.001 0.000 0.313 210 G HA3 0.737 4.697 3.960 0.001 0.000 0.313 210 G C -0.014 174.978 174.900 0.154 0.000 1.238 210 G CA -0.965 44.211 45.100 0.127 0.000 0.994 210 G HN 0.818 nan 8.290 nan 0.000 0.493 211 I N -3.062 117.601 120.570 0.154 0.000 3.074 211 I HA 0.743 4.913 4.170 0.001 0.000 0.310 211 I C -0.883 175.326 176.117 0.154 0.000 1.153 211 I CA -1.397 59.994 61.300 0.152 0.000 0.993 211 I CB 2.622 40.708 38.000 0.143 0.000 1.237 211 I HN 0.364 nan 8.210 nan 0.000 0.443 212 R N 3.920 124.502 120.500 0.136 0.000 2.387 212 R HA 0.609 4.950 4.340 0.001 0.000 0.314 212 R C -1.418 174.941 176.300 0.098 0.000 0.958 212 R CA -0.705 55.468 56.100 0.122 0.000 0.846 212 R CB 1.504 31.875 30.300 0.118 0.000 1.147 212 R HN 0.811 nan 8.270 nan 0.000 0.447 213 L N 2.721 123.997 121.223 0.089 0.000 2.439 213 L HA 0.191 4.532 4.340 0.001 0.000 0.261 213 L C 2.099 179.004 176.870 0.058 0.000 1.153 213 L CA -0.287 54.597 54.840 0.074 0.000 0.808 213 L CB 1.127 43.229 42.059 0.071 0.000 1.126 213 L HN 0.795 nan 8.230 nan 0.000 0.460 214 T N -3.537 111.047 114.554 0.049 0.000 2.737 214 T HA -0.204 4.147 4.350 0.001 0.000 0.269 214 T C 1.446 176.165 174.700 0.033 0.000 1.040 214 T CA 1.823 63.945 62.100 0.038 0.000 1.142 214 T CB -0.747 68.141 68.868 0.032 0.000 0.861 214 T HN 0.830 nan 8.240 nan 0.000 0.456 215 T N -1.919 112.654 114.554 0.033 0.000 3.160 215 T HA 0.475 4.825 4.350 0.001 0.000 0.257 215 T C 1.859 176.576 174.700 0.027 0.000 1.147 215 T CA 0.552 62.668 62.100 0.027 0.000 1.064 215 T CB -0.261 68.621 68.868 0.024 0.000 0.949 215 T HN 0.954 nan 8.240 nan 0.000 0.526 216 G N 0.725 109.547 108.800 0.036 0.000 2.238 216 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 216 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 216 G C -0.198 174.727 174.900 0.042 0.000 0.996 216 G CA -0.303 44.819 45.100 0.036 0.000 0.632 216 G HN 0.582 nan 8.290 nan 0.000 0.503 217 E N 0.452 120.679 120.200 0.045 0.000 2.374 217 E HA 0.661 5.012 4.350 0.001 0.000 0.260 217 E C 0.700 177.352 176.600 0.087 0.000 1.101 217 E CA -0.234 56.196 56.400 0.051 0.000 0.907 217 E CB 0.911 30.642 29.700 0.051 0.000 1.014 217 E HN 0.389 nan 8.360 nan 0.000 0.427 218 L N 1.253 122.540 121.223 0.106 0.000 2.325 218 L HA 0.531 4.871 4.340 0.001 0.000 0.279 218 L C -0.746 176.226 176.870 0.169 0.000 1.054 218 L CA -1.062 53.882 54.840 0.173 0.000 0.804 218 L CB 1.044 43.266 42.059 0.271 0.000 1.200 218 L HN 0.215 nan 8.230 nan 0.000 0.436 219 V N 3.885 123.891 119.914 0.152 0.000 2.525 219 V HA 0.430 4.551 4.120 0.001 0.000 0.299 219 V C -0.494 175.642 176.094 0.070 0.000 1.034 219 V CA -0.375 61.993 62.300 0.114 0.000 0.863 219 V CB 2.046 33.946 31.823 0.128 0.000 0.999 219 V HN 0.447 nan 8.190 nan 0.000 0.423 220 I N 7.636 128.185 120.570 -0.034 0.000 2.389 220 I HA 0.502 4.673 4.170 0.001 0.000 0.288 220 I C -2.341 173.688 176.117 -0.146 0.000 0.999 220 I CA -2.046 59.166 61.300 -0.147 0.000 1.129 220 I CB 2.236 39.949 38.000 -0.478 0.000 1.288 220 I HN 0.414 nan 8.210 nan 0.000 0.444 221 P HA 0.511 nan 4.420 nan 0.000 0.279 221 P C -1.011 176.238 177.300 -0.085 0.000 1.239 221 P CA -0.231 62.838 63.100 -0.052 0.000 0.789 221 P CB 1.844 33.550 31.700 0.011 0.000 0.933 222 A N 3.356 126.130 122.820 -0.076 0.000 2.567 222 A HA 0.625 4.946 4.320 0.001 0.000 0.289 222 A C -0.395 177.189 177.584 0.000 0.000 1.177 222 A CA -1.068 50.935 52.037 -0.056 0.000 0.694 222 A CB 1.051 19.987 19.000 -0.107 0.000 1.292 222 A HN 0.590 nan 8.150 nan 0.000 0.425 223 M N 1.373 121.009 119.600 0.060 0.000 2.303 223 M HA 0.396 4.876 4.480 0.001 0.000 0.350 223 M C 1.186 177.612 176.300 0.209 0.000 1.518 223 M CA 2.149 57.519 55.300 0.117 0.000 1.070 223 M CB -0.195 32.505 32.600 0.168 0.000 1.910 223 M HN 2.165 nan 8.290 nan 0.000 0.458 224 G N 4.350 113.205 108.800 0.091 0.000 2.180 224 G HA2 -0.311 3.649 3.960 0.001 0.000 0.263 224 G HA3 -0.311 3.649 3.960 0.001 0.000 0.263 224 G C -0.095 174.855 174.900 0.085 0.000 0.989 224 G CA 0.988 46.160 45.100 0.120 0.000 0.692 224 G HN 1.026 nan 8.290 nan 0.000 0.526 225 R N -1.975 118.534 120.500 0.016 0.000 2.709 225 R HA 0.443 4.783 4.340 0.001 0.000 0.270 225 R C -1.647 174.606 176.300 -0.078 0.000 1.038 225 R CA -1.052 55.025 56.100 -0.038 0.000 0.872 225 R CB 0.253 30.520 30.300 -0.057 0.000 1.259 225 R HN 0.014 nan 8.270 nan 0.000 0.473 226 N N 1.220 119.867 118.700 -0.088 0.000 2.456 226 N HA 0.460 5.201 4.740 0.001 0.000 0.296 226 N C -0.583 174.876 175.510 -0.084 0.000 1.102 226 N CA -0.538 52.464 53.050 -0.080 0.000 0.924 226 N CB 1.574 40.042 38.487 -0.033 0.000 1.186 226 N HN 0.441 nan 8.380 nan 0.000 0.492 227 I N 2.392 122.878 120.570 -0.139 0.000 2.331 227 I HA 0.288 4.459 4.170 0.001 0.000 0.292 227 I C -0.162 175.958 176.117 0.005 0.000 0.998 227 I CA -0.546 60.671 61.300 -0.139 0.000 1.267 227 I CB 0.891 38.639 38.000 -0.419 0.000 1.386 227 I HN 0.168 nan 8.210 nan 0.000 0.476 228 I N 5.389 126.031 120.570 0.121 0.000 2.404 228 I HA 0.436 4.607 4.170 0.001 0.000 0.293 228 I C 0.566 176.836 176.117 0.255 0.000 0.992 228 I CA -0.422 60.975 61.300 0.163 0.000 1.149 228 I CB 1.284 39.345 38.000 0.102 0.000 1.315 228 I HN 0.565 nan 8.210 nan 0.000 0.446 229 G N 6.425 115.348 108.800 0.206 0.000 2.368 229 G HA2 0.696 4.656 3.960 0.001 0.000 0.320 229 G HA3 0.696 4.656 3.960 0.001 0.000 0.320 229 G C -0.328 174.482 174.900 -0.151 0.000 1.158 229 G CA -0.574 44.440 45.100 -0.142 0.000 0.912 229 G HN 0.545 nan 8.290 nan 0.000 0.456 230 R N 0.837 121.198 120.500 -0.231 0.000 2.854 230 R HA 0.795 5.135 4.340 0.001 0.000 0.271 230 R C 0.448 176.649 176.300 -0.165 0.000 0.994 230 R CA 0.193 56.212 56.100 -0.136 0.000 0.945 230 R CB 2.226 32.479 30.300 -0.079 0.000 1.194 230 R HN 1.161 nan 8.270 nan 0.000 0.476 231 G N 0.560 109.303 108.800 -0.096 0.000 2.508 231 G HA2 -0.107 3.854 3.960 0.001 0.000 0.220 231 G HA3 -0.107 3.854 3.960 0.001 0.000 0.220 231 G C -0.855 174.008 174.900 -0.062 0.000 1.287 231 G CA -0.437 44.615 45.100 -0.081 0.000 0.916 231 G HN 0.793 nan 8.290 nan 0.000 0.574 232 A N 1.507 124.295 122.820 -0.053 0.000 2.492 232 A HA 0.618 4.939 4.320 0.001 0.000 0.254 232 A C -1.678 175.901 177.584 -0.007 0.000 1.091 232 A CA -0.087 51.934 52.037 -0.025 0.000 0.768 232 A CB -0.272 18.715 19.000 -0.022 0.000 1.028 232 A HN 0.558 nan 8.150 nan 0.000 0.498 233 P HA 0.114 nan 4.420 nan 0.000 0.260 233 P C 1.147 178.477 177.300 0.049 0.000 1.172 233 P CA 2.165 65.294 63.100 0.049 0.000 0.760 233 P CB 0.478 32.198 31.700 0.033 0.000 0.773 234 G N 2.848 111.718 108.800 0.117 0.000 2.189 234 G HA2 -0.296 3.665 3.960 0.001 0.000 0.267 234 G HA3 -0.296 3.665 3.960 0.001 0.000 0.267 234 G C 0.611 175.581 174.900 0.117 0.000 0.975 234 G CA 0.412 45.525 45.100 0.021 0.000 0.644 234 G HN 0.647 nan 8.290 nan 0.000 0.537 235 N N -0.365 118.403 118.700 0.114 0.000 2.588 235 N HA 0.195 4.936 4.740 0.001 0.000 0.298 235 N C 0.501 175.977 175.510 -0.058 0.000 1.718 235 N CA -0.479 52.604 53.050 0.055 0.000 0.888 235 N CB 0.237 38.731 38.487 0.012 0.000 1.389 235 N HN 0.230 nan 8.380 nan 0.000 0.491 236 R N 0.076 120.477 120.500 -0.166 0.000 2.641 236 R HA 0.273 4.614 4.340 0.001 0.000 0.269 236 R C 0.188 176.042 176.300 -0.743 0.000 1.074 236 R CA -0.023 55.745 56.100 -0.553 0.000 1.133 236 R CB 0.097 29.764 30.300 -1.055 0.000 1.029 236 R HN 0.345 nan 8.270 nan 0.000 0.488 237 T N -1.323 112.878 114.554 -0.589 0.000 2.837 237 T HA 0.513 4.864 4.350 0.001 0.000 0.285 237 T C -0.367 174.027 174.700 -0.510 0.000 0.984 237 T CA -0.789 61.032 62.100 -0.466 0.000 1.049 237 T CB 0.741 69.493 68.868 -0.193 0.000 0.947 237 T HN 0.462 nan 8.240 nan 0.000 0.472 238 W N 1.794 123.096 121.300 0.003 0.000 2.570 238 W HA 0.618 5.278 4.660 0.000 0.000 0.337 238 W C 0.431 176.942 176.519 -0.014 0.000 1.067 238 W CA -0.660 56.684 57.345 -0.001 0.000 1.229 238 W CB 1.713 31.189 29.460 0.026 0.000 1.355 238 W HN 1.018 nan 8.180 nan 0.000 0.555 239 S N -0.128 115.706 115.700 0.223 0.000 2.651 239 S HA 0.803 5.273 4.470 0.001 0.000 0.279 239 S C -1.533 173.107 174.600 0.066 0.000 1.148 239 S CA -1.044 57.220 58.200 0.107 0.000 0.837 239 S CB 1.491 64.727 63.200 0.061 0.000 1.138 239 S HN 0.234 nan 8.310 nan 0.000 0.478 240 V N 1.712 121.634 119.914 0.014 0.000 2.417 240 V HA 0.526 4.647 4.120 0.001 0.000 0.291 240 V C -0.297 175.791 176.094 -0.009 0.000 1.024 240 V CA -0.477 61.806 62.300 -0.028 0.000 0.861 240 V CB 1.334 33.106 31.823 -0.084 0.000 0.985 240 V HN 0.939 nan 8.190 nan 0.000 0.436 241 Q N 5.124 124.922 119.800 -0.003 0.000 2.431 241 Q HA 0.357 4.697 4.340 0.001 0.000 0.249 241 Q C -0.441 175.559 176.000 -0.001 0.000 1.025 241 Q CA -0.819 54.997 55.803 0.022 0.000 0.835 241 Q CB 0.647 29.423 28.738 0.063 0.000 1.207 241 Q HN 0.577 nan 8.270 nan 0.000 0.490 242 R N 3.317 123.823 120.500 0.009 0.000 2.543 242 R HA 0.338 4.678 4.340 0.001 0.000 0.277 242 R C -0.518 175.803 176.300 0.034 0.000 1.074 242 R CA -0.028 56.082 56.100 0.016 0.000 1.076 242 R CB 0.244 30.561 30.300 0.029 0.000 0.993 242 R HN 0.618 nan 8.270 nan 0.000 0.459 243 L N 1.433 122.676 121.223 0.033 0.000 2.376 243 L HA 0.303 4.644 4.340 0.001 0.000 0.275 243 L C -0.098 176.824 176.870 0.088 0.000 0.987 243 L CA -0.601 54.272 54.840 0.055 0.000 0.828 243 L CB 2.135 44.197 42.059 0.006 0.000 1.249 243 L HN 0.469 nan 8.230 nan 0.000 0.409 244 S N 1.739 117.518 115.700 0.132 0.000 2.481 244 S HA 0.435 4.906 4.470 0.001 0.000 0.276 244 S C 1.010 175.700 174.600 0.151 0.000 1.247 244 S CA 0.401 58.669 58.200 0.115 0.000 1.053 244 S CB 1.076 64.345 63.200 0.115 0.000 0.925 244 S HN 1.056 nan 8.310 nan 0.000 0.491 245 G N 1.930 110.735 108.800 0.007 0.000 2.175 245 G HA2 -0.154 3.807 3.960 0.001 0.000 0.244 245 G HA3 -0.154 3.807 3.960 0.001 0.000 0.244 245 G C 0.228 174.744 174.900 -0.642 0.000 0.982 245 G CA -0.196 44.843 45.100 -0.103 0.000 0.641 245 G HN 1.126 nan 8.290 nan 0.000 0.527 246 A N 0.210 122.583 122.820 -0.744 0.000 2.366 246 A HA 0.743 5.064 4.320 0.001 0.000 0.249 246 A C 1.267 178.491 177.584 -0.600 0.000 1.084 246 A CA 0.990 52.346 52.037 -1.135 0.000 0.794 246 A CB 0.359 19.055 19.000 -0.506 0.000 1.034 246 A HN 1.721 nan 8.150 nan 0.000 0.491 247 G N -1.218 107.278 108.800 -0.507 0.000 2.563 247 G HA2 0.483 4.444 3.960 0.001 0.000 0.283 247 G HA3 0.483 4.444 3.960 0.001 0.000 0.283 247 G C 1.022 175.848 174.900 -0.123 0.000 1.309 247 G CA 0.189 45.142 45.100 -0.245 0.000 1.022 247 G HN 1.287 nan 8.290 nan 0.000 0.501 248 A N -1.022 121.770 122.820 -0.048 0.000 1.898 248 A HA 0.181 4.502 4.320 0.001 0.000 0.214 248 A C 1.127 178.742 177.584 0.053 0.000 1.183 248 A CA 0.919 52.982 52.037 0.044 0.000 0.622 248 A CB -0.089 18.991 19.000 0.133 0.000 0.824 248 A HN 0.588 nan 8.150 nan 0.000 0.444 249 E N -0.047 120.167 120.200 0.025 0.000 2.121 249 E HA 0.471 4.821 4.350 0.001 0.000 0.255 249 E C -0.253 176.344 176.600 -0.005 0.000 0.906 249 E CA -0.452 55.959 56.400 0.019 0.000 0.745 249 E CB 1.271 30.974 29.700 0.005 0.000 1.155 249 E HN 0.409 nan 8.360 nan 0.000 0.424 250 G N 1.420 110.224 108.800 0.007 0.000 2.441 250 G HA2 0.540 4.500 3.960 0.001 0.000 0.334 250 G HA3 0.540 4.500 3.960 0.001 0.000 0.334 250 G C -0.290 174.643 174.900 0.055 0.000 1.161 250 G CA -0.427 44.689 45.100 0.027 0.000 0.935 250 G HN 0.330 nan 8.290 nan 0.000 0.488 251 T N -1.966 112.648 114.554 0.099 0.000 2.908 251 T HA 0.697 5.048 4.350 0.001 0.000 0.290 251 T C -0.944 173.860 174.700 0.173 0.000 1.034 251 T CA -0.691 61.495 62.100 0.142 0.000 1.010 251 T CB 1.906 70.895 68.868 0.201 0.000 1.068 251 T HN 0.550 nan 8.240 nan 0.000 0.481 252 I N 1.788 122.475 120.570 0.196 0.000 2.647 252 I HA 0.816 4.987 4.170 0.001 0.000 0.295 252 I C -1.357 174.921 176.117 0.270 0.000 1.078 252 I CA -0.822 60.617 61.300 0.232 0.000 1.048 252 I CB 1.977 40.083 38.000 0.176 0.000 1.239 252 I HN 0.759 nan 8.210 nan 0.000 0.421 253 V N 6.512 126.624 119.914 0.330 0.000 3.049 253 V HA 0.482 4.602 4.120 0.001 0.000 0.309 253 V C -1.123 175.103 176.094 0.220 0.000 1.148 253 V CA -0.491 61.964 62.300 0.258 0.000 0.990 253 V CB 2.271 34.241 31.823 0.245 0.000 1.039 253 V HN 0.802 nan 8.190 nan 0.000 0.430 254 Q N 2.372 122.260 119.800 0.148 0.000 2.331 254 Q HA 0.484 4.825 4.340 0.001 0.000 0.257 254 Q C -0.085 175.951 176.000 0.061 0.000 0.957 254 Q CA -0.475 55.391 55.803 0.105 0.000 0.923 254 Q CB 1.359 30.149 28.738 0.088 0.000 1.212 254 Q HN 0.959 nan 8.270 nan 0.000 0.443 255 T N 1.338 115.911 114.554 0.031 0.000 2.788 255 T HA 0.228 4.578 4.350 0.001 0.000 0.287 255 T C -1.944 172.750 174.700 -0.011 0.000 1.007 255 T CA -1.484 60.598 62.100 -0.030 0.000 1.005 255 T CB 0.577 69.402 68.868 -0.072 0.000 1.012 255 T HN 0.424 nan 8.240 nan 0.000 0.530 256 P HA -0.084 nan 4.420 nan 0.000 0.219 256 P C 1.094 178.394 177.300 0.001 0.000 1.146 256 P CA 1.040 64.139 63.100 -0.001 0.000 0.808 256 P CB -0.161 31.538 31.700 -0.002 0.000 0.779 257 D N -1.469 118.926 120.400 -0.009 0.000 2.392 257 D HA -0.024 4.617 4.640 0.001 0.000 0.228 257 D C 1.503 177.800 176.300 -0.004 0.000 1.003 257 D CA 1.077 55.072 54.000 -0.008 0.000 0.917 257 D CB -1.124 39.667 40.800 -0.015 0.000 0.890 257 D HN 0.251 nan 8.370 nan 0.000 0.532 258 G N -0.313 108.489 108.800 0.003 0.000 2.199 258 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 258 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 258 G C 0.348 175.249 174.900 0.003 0.000 0.982 258 G CA 0.265 45.370 45.100 0.008 0.000 0.632 258 G HN 0.482 nan 8.290 nan 0.000 0.529 259 K N -0.055 120.339 120.400 -0.010 0.000 2.120 259 K HA 0.622 4.942 4.320 0.001 0.000 0.245 259 K C 0.673 177.273 176.600 0.000 0.000 1.024 259 K CA -0.359 55.907 56.287 -0.034 0.000 0.906 259 K CB 0.793 33.259 32.500 -0.057 0.000 1.051 259 K HN 0.220 nan 8.250 nan 0.000 0.491 260 L N 1.214 122.409 121.223 -0.047 0.000 2.360 260 L HA 0.369 4.710 4.340 0.001 0.000 0.271 260 L C -0.692 176.271 176.870 0.155 0.000 1.057 260 L CA -0.843 54.040 54.840 0.072 0.000 0.803 260 L CB 0.481 42.601 42.059 0.103 0.000 1.207 260 L HN 0.557 nan 8.230 nan 0.000 0.445 261 Y N 2.313 122.710 120.300 0.163 0.000 2.332 261 Y HA 0.417 4.967 4.550 0.001 0.000 0.325 261 Y C -0.856 175.187 175.900 0.238 0.000 1.054 261 Y CA -0.895 57.306 58.100 0.169 0.000 1.119 261 Y CB 0.939 39.467 38.460 0.113 0.000 1.168 261 Y HN 0.432 nan 8.280 nan 0.000 0.439 262 R N 4.522 125.037 120.500 0.025 0.000 2.312 262 R HA 0.315 4.655 4.340 0.001 0.000 0.311 262 R C -1.052 175.091 176.300 -0.262 0.000 1.004 262 R CA -0.522 55.565 56.100 -0.022 0.000 0.902 262 R CB 1.310 31.648 30.300 0.062 0.000 1.073 262 R HN 0.760 nan 8.270 nan 0.000 0.457 263 N N 2.629 121.277 118.700 -0.085 0.000 2.576 263 N HA 0.153 4.894 4.740 0.001 0.000 0.269 263 N C -1.553 174.016 175.510 0.098 0.000 1.058 263 N CA -0.303 52.703 53.050 -0.073 0.000 0.860 263 N CB 0.983 39.447 38.487 -0.039 0.000 1.249 263 N HN 0.350 nan 8.380 nan 0.000 0.525 264 D N 0.792 121.259 120.400 0.112 0.000 2.228 264 D HA 0.270 4.911 4.640 0.001 0.000 0.247 264 D C 0.214 176.537 176.300 0.037 0.000 0.995 264 D CA -0.377 53.661 54.000 0.063 0.000 0.903 264 D CB 1.831 42.623 40.800 -0.012 0.000 1.205 264 D HN 0.352 nan 8.370 nan 0.000 0.459 265 R N 1.908 122.408 120.500 0.000 0.000 2.489 265 R HA 0.168 4.509 4.340 0.001 0.000 0.287 265 R C -2.186 174.098 176.300 -0.027 0.000 1.053 265 R CA -0.933 55.157 56.100 -0.018 0.000 1.036 265 R CB 0.301 30.570 30.300 -0.052 0.000 0.966 265 R HN 0.235 nan 8.270 nan 0.000 0.432 266 P HA 0.006 nan 4.420 nan 0.000 0.274 266 P C 0.010 177.289 177.300 -0.035 0.000 1.237 266 P CA -0.257 62.833 63.100 -0.018 0.000 0.793 266 P CB 1.372 33.077 31.700 0.008 0.000 0.977 267 S N 0.403 116.077 115.700 -0.045 0.000 2.402 267 S HA -0.083 4.387 4.470 0.001 0.000 0.229 267 S C 0.751 175.326 174.600 -0.042 0.000 1.021 267 S CA 0.657 58.827 58.200 -0.052 0.000 0.974 267 S CB -0.342 62.820 63.200 -0.062 0.000 0.800 267 S HN 0.471 nan 8.310 nan 0.000 0.484 268 Q N 0.984 120.765 119.800 -0.030 0.000 2.413 268 Q HA 0.470 4.811 4.340 0.001 0.000 0.276 268 Q C -1.002 174.980 176.000 -0.031 0.000 1.099 268 Q CA -0.641 55.145 55.803 -0.028 0.000 0.814 268 Q CB 1.527 30.253 28.738 -0.021 0.000 1.379 268 Q HN 0.321 nan 8.270 nan 0.000 0.436 269 K N 0.293 120.667 120.400 -0.043 0.000 2.527 269 K HA 0.280 4.600 4.320 0.001 0.000 0.278 269 K C 0.593 177.131 176.600 -0.103 0.000 0.981 269 K CA 0.996 57.241 56.287 -0.071 0.000 1.009 269 K CB 0.191 32.648 32.500 -0.070 0.000 0.895 269 K HN 0.910 nan 8.250 nan 0.000 0.493 270 G N 1.647 110.328 108.800 -0.198 0.000 2.313 270 G HA2 -0.037 3.924 3.960 0.001 0.000 0.098 270 G HA3 -0.037 3.924 3.960 0.001 0.000 0.098 270 G C -1.447 172.999 174.900 -0.757 0.000 1.736 270 G CA -0.539 44.312 45.100 -0.414 0.000 1.073 270 G HN 0.495 nan 8.290 nan 0.000 0.293 271 Y N 1.081 121.382 120.300 0.003 0.000 2.571 271 Y HA 0.759 5.309 4.550 0.001 0.000 0.341 271 Y C 0.104 176.007 175.900 0.004 0.000 1.076 271 Y CA -1.259 56.843 58.100 0.003 0.000 1.029 271 Y CB 1.200 39.661 38.460 0.002 0.000 1.308 271 Y HN 0.215 nan 8.280 nan 0.000 0.461 272 R N 1.911 122.507 120.500 0.160 0.000 2.623 272 R HA 0.220 4.561 4.340 0.001 0.000 0.271 272 R C -0.659 175.695 176.300 0.091 0.000 1.043 272 R CA 0.039 56.193 56.100 0.089 0.000 1.083 272 R CB 0.175 30.480 30.300 0.010 0.000 0.974 272 R HN 0.582 nan 8.270 nan 0.000 0.436 273 M N 2.798 122.455 119.600 0.095 0.000 2.129 273 M HA 0.285 4.765 4.480 0.001 0.000 0.348 273 M C -0.467 175.958 176.300 0.209 0.000 1.116 273 M CA -0.813 54.584 55.300 0.162 0.000 1.022 273 M CB 1.406 34.101 32.600 0.158 0.000 1.599 273 M HN 0.139 nan 8.290 nan 0.000 0.449 274 V N 2.764 122.727 119.914 0.082 0.000 2.555 274 V HA 0.918 5.038 4.120 0.001 0.000 0.302 274 V C -0.162 175.713 176.094 -0.364 0.000 1.038 274 V CA -0.725 61.470 62.300 -0.174 0.000 0.887 274 V CB 1.819 33.510 31.823 -0.220 0.000 0.991 274 V HN 0.969 nan 8.190 nan 0.000 0.434 275 A N 5.156 127.570 122.820 -0.676 0.000 2.498 275 A HA 0.936 5.256 4.320 0.001 0.000 0.298 275 A C -0.743 176.704 177.584 -0.228 0.000 1.075 275 A CA -0.859 50.781 52.037 -0.663 0.000 0.714 275 A CB 1.840 19.946 19.000 -1.491 0.000 1.299 275 A HN 0.785 nan 8.150 nan 0.000 0.407 276 R N -0.112 120.321 120.500 -0.113 0.000 2.740 276 R HA 0.773 5.114 4.340 0.001 0.000 0.282 276 R C 0.146 176.172 176.300 -0.457 0.000 0.969 276 R CA -0.097 55.919 56.100 -0.141 0.000 0.918 276 R CB 2.488 32.751 30.300 -0.063 0.000 1.175 276 R HN 1.228 nan 8.270 nan 0.000 0.464 277 G N -0.169 108.115 108.800 -0.859 0.000 2.494 277 G HA2 0.430 4.391 3.960 0.001 0.000 0.308 277 G HA3 0.430 4.391 3.960 0.001 0.000 0.308 277 G C -1.114 173.325 174.900 -0.769 0.000 1.263 277 G CA -0.152 44.282 45.100 -1.111 0.000 0.840 277 G HN 0.626 nan 8.290 nan 0.000 0.479 278 T N -2.584 111.620 114.554 -0.582 0.000 2.696 278 T HA 0.518 4.868 4.350 0.001 0.000 0.291 278 T C 1.077 175.730 174.700 -0.077 0.000 1.095 278 T CA -0.547 61.411 62.100 -0.237 0.000 1.026 278 T CB 1.027 69.818 68.868 -0.128 0.000 1.390 278 T HN 0.467 nan 8.240 nan 0.000 0.513 279 L N 0.297 121.530 121.223 0.016 0.000 2.450 279 L HA 0.029 4.369 4.340 0.001 0.000 0.224 279 L C 2.327 179.239 176.870 0.071 0.000 1.149 279 L CA 1.259 56.146 54.840 0.079 0.000 0.816 279 L CB -0.529 41.568 42.059 0.062 0.000 0.932 279 L HN 0.756 nan 8.230 nan 0.000 0.449 280 E N -0.456 119.763 120.200 0.032 0.000 2.442 280 E HA 0.197 4.547 4.350 0.001 0.000 0.195 280 E C 0.786 177.420 176.600 0.057 0.000 1.030 280 E CA 0.314 56.734 56.400 0.034 0.000 0.869 280 E CB 0.472 30.178 29.700 0.009 0.000 0.857 280 E HN 0.440 nan 8.360 nan 0.000 0.505 281 G N 0.166 109.012 108.800 0.077 0.000 2.350 281 G HA2 0.209 4.169 3.960 0.001 0.000 0.305 281 G HA3 0.209 4.169 3.960 0.001 0.000 0.305 281 G C -1.672 173.289 174.900 0.102 0.000 1.479 281 G CA -1.085 44.105 45.100 0.151 0.000 0.949 281 G HN -0.020 nan 8.290 nan 0.000 0.651 282 F N 0.383 120.336 119.950 0.005 0.000 2.538 282 F HA 0.761 5.288 4.527 0.001 0.000 0.325 282 F C 1.191 176.968 175.800 -0.038 0.000 1.066 282 F CA 0.392 58.372 58.000 -0.032 0.000 0.946 282 F CB 2.147 41.116 39.000 -0.051 0.000 1.199 282 F HN 0.775 nan 8.300 nan 0.000 0.473 283 G N 0.270 109.112 108.800 0.069 0.000 2.535 283 G HA2 0.508 4.468 3.960 0.001 0.000 0.282 283 G HA3 0.508 4.468 3.960 0.001 0.000 0.282 283 G C -0.731 174.185 174.900 0.028 0.000 1.350 283 G CA -0.391 44.726 45.100 0.029 0.000 1.039 283 G HN 0.861 nan 8.290 nan 0.000 0.509 284 A N -1.148 121.683 122.820 0.019 0.000 2.445 284 A HA 0.542 4.862 4.320 0.001 0.000 0.242 284 A C -0.566 177.005 177.584 -0.022 0.000 1.075 284 A CA -0.269 51.803 52.037 0.057 0.000 0.777 284 A CB -0.015 19.024 19.000 0.066 0.000 1.013 284 A HN 0.374 nan 8.150 nan 0.000 0.493 285 F N 0.654 120.620 119.950 0.026 0.000 2.412 285 F HA 0.481 5.008 4.527 0.001 0.000 0.348 285 F C 0.857 176.656 175.800 -0.002 0.000 1.102 285 F CA 1.121 59.123 58.000 0.003 0.000 1.196 285 F CB 1.220 40.212 39.000 -0.013 0.000 1.144 285 F HN 0.723 nan 8.300 nan 0.000 0.541 286 A N 4.753 127.655 122.820 0.137 0.000 2.549 286 A HA 0.729 5.050 4.320 0.001 0.000 0.297 286 A C -2.882 174.739 177.584 0.061 0.000 1.061 286 A CA -1.786 50.297 52.037 0.078 0.000 0.690 286 A CB 1.499 20.515 19.000 0.026 0.000 1.287 286 A HN 0.382 nan 8.150 nan 0.000 0.402 287 P HA 0.132 nan 4.420 nan 0.000 0.271 287 P C -1.109 176.170 177.300 -0.034 0.000 1.216 287 P CA 0.245 63.366 63.100 0.035 0.000 0.776 287 P CB 0.701 32.417 31.700 0.026 0.000 0.881 288 D N 2.333 122.728 120.400 -0.007 0.000 2.396 288 D HA 0.255 4.896 4.640 0.001 0.000 0.225 288 D C 1.124 177.365 176.300 -0.099 0.000 1.121 288 D CA -0.540 53.439 54.000 -0.035 0.000 0.853 288 D CB 0.858 41.660 40.800 0.002 0.000 1.043 288 D HN 0.266 nan 8.370 nan 0.000 0.500 289 A N 2.975 125.646 122.820 -0.249 0.000 2.172 289 A HA 0.028 4.349 4.320 0.001 0.000 0.216 289 A C 1.887 179.417 177.584 -0.090 0.000 1.154 289 A CA 1.227 52.992 52.037 -0.454 0.000 0.701 289 A CB -0.165 18.600 19.000 -0.391 0.000 0.789 289 A HN 0.587 nan 8.150 nan 0.000 0.465 290 G N -1.145 107.657 108.800 0.004 0.000 2.813 290 G HA2 0.310 4.270 3.960 0.001 0.000 0.209 290 G HA3 0.310 4.270 3.960 0.001 0.000 0.209 290 G C 0.479 175.436 174.900 0.095 0.000 1.150 290 G CA 0.144 45.286 45.100 0.070 0.000 0.785 290 G HN 0.395 nan 8.290 nan 0.000 0.535 291 L N 2.261 123.559 121.223 0.125 0.000 2.495 291 L HA 0.295 4.635 4.340 0.001 0.000 0.248 291 L C -2.364 174.625 176.870 0.199 0.000 1.229 291 L CA -1.870 53.024 54.840 0.090 0.000 0.942 291 L CB 1.833 43.830 42.059 -0.103 0.000 1.242 291 L HN -0.104 nan 8.230 nan 0.000 0.484 292 P HA -0.000 nan 4.420 nan 0.000 0.267 292 P C -0.970 176.295 177.300 -0.058 0.000 1.200 292 P CA 0.331 63.392 63.100 -0.065 0.000 0.772 292 P CB 1.546 33.192 31.700 -0.090 0.000 0.855 293 D N 2.551 122.867 120.400 -0.141 0.000 2.837 293 D HA 0.185 4.825 4.640 0.001 0.000 0.220 293 D C -2.499 173.739 176.300 -0.104 0.000 1.236 293 D CA -1.911 52.050 54.000 -0.065 0.000 0.838 293 D CB 2.929 43.731 40.800 0.003 0.000 1.647 293 D HN 0.108 nan 8.370 nan 0.000 0.486 294 P HA 0.256 nan 4.420 nan 0.000 0.254 294 P C -0.283 176.991 177.300 -0.043 0.000 1.620 294 P CA 0.213 63.273 63.100 -0.066 0.000 1.050 294 P CB 0.045 31.715 31.700 -0.049 0.000 1.539 295 A N -1.476 121.319 122.820 -0.042 0.000 2.514 295 A HA -0.116 4.205 4.320 0.001 0.000 0.290 295 A C -0.011 177.564 177.584 -0.016 0.000 1.435 295 A CA 0.405 52.425 52.037 -0.029 0.000 0.728 295 A CB -2.464 16.521 19.000 -0.026 0.000 1.128 295 A HN 0.516 nan 8.150 nan 0.000 0.394 296 C N 1.971 121.245 119.300 -0.043 0.000 3.173 296 C HA 0.697 5.158 4.460 0.001 0.000 0.310 296 C C 0.278 175.130 174.990 -0.231 0.000 1.306 296 C CA -0.175 58.794 59.018 -0.082 0.000 1.426 296 C CB 1.772 29.498 27.740 -0.023 0.000 1.800 296 C HN 1.190 nan 8.230 nan 0.000 0.470 297 Q N 1.647 121.091 119.800 -0.593 0.000 2.421 297 Q HA 0.483 4.824 4.340 0.001 0.000 0.255 297 Q C 0.076 175.869 176.000 -0.346 0.000 1.013 297 Q CA 0.859 56.288 55.803 -0.623 0.000 0.895 297 Q CB 1.231 29.173 28.738 -1.327 0.000 1.271 297 Q HN 1.043 nan 8.270 nan 0.000 0.460 298 G N 0.780 109.457 108.800 -0.204 0.000 3.015 298 G HA2 0.634 4.595 3.960 0.001 0.000 0.281 298 G HA3 0.634 4.595 3.960 0.001 0.000 0.281 298 G C -1.451 173.351 174.900 -0.164 0.000 1.386 298 G CA -0.184 44.786 45.100 -0.216 0.000 0.959 298 G HN 0.745 nan 8.290 nan 0.000 0.522 299 S N -2.219 113.314 115.700 -0.278 0.000 2.564 299 S HA 0.798 5.269 4.470 0.001 0.000 0.274 299 S C -1.432 173.124 174.600 -0.074 0.000 1.124 299 S CA -0.819 57.322 58.200 -0.098 0.000 0.869 299 S CB 1.901 65.076 63.200 -0.043 0.000 1.105 299 S HN 1.481 nan 8.310 nan 0.000 0.472 300 V N 1.575 121.573 119.914 0.139 0.000 3.049 300 V HA 0.895 5.016 4.120 0.001 0.000 0.309 300 V C -2.094 174.135 176.094 0.225 0.000 1.148 300 V CA -0.799 61.666 62.300 0.275 0.000 0.990 300 V CB 2.018 34.113 31.823 0.454 0.000 1.039 300 V HN 1.114 nan 8.190 nan 0.000 0.430 301 L N 4.869 126.235 121.223 0.237 0.000 2.543 301 L HA 0.615 4.956 4.340 0.001 0.000 0.265 301 L C -0.544 176.452 176.870 0.210 0.000 0.945 301 L CA -0.333 54.632 54.840 0.208 0.000 0.869 301 L CB 1.876 44.058 42.059 0.206 0.000 1.294 301 L HN 0.798 nan 8.230 nan 0.000 0.405 302 R N 3.060 123.662 120.500 0.169 0.000 2.296 302 R HA 0.116 4.456 4.340 0.001 0.000 0.323 302 R C -0.387 176.007 176.300 0.157 0.000 1.067 302 R CA 0.171 56.358 56.100 0.145 0.000 0.946 302 R CB 0.463 30.826 30.300 0.105 0.000 0.991 302 R HN 0.823 nan 8.270 nan 0.000 0.448 303 Y N 4.802 125.146 120.300 0.073 0.000 2.301 303 Y HA 0.089 4.640 4.550 0.001 0.000 0.295 303 Y C 0.083 176.029 175.900 0.076 0.000 1.126 303 Y CA 1.146 59.292 58.100 0.077 0.000 1.154 303 Y CB 0.539 39.047 38.460 0.080 0.000 1.075 303 Y HN 0.748 nan 8.280 nan 0.000 0.534 304 N N -1.621 117.190 118.700 0.185 0.000 3.043 304 N HA 0.079 4.819 4.740 0.001 0.000 0.243 304 N C -0.614 174.965 175.510 0.116 0.000 1.347 304 N CA 0.281 53.404 53.050 0.122 0.000 0.896 304 N CB 1.074 39.692 38.487 0.218 0.000 1.501 304 N HN 0.084 nan 8.380 nan 0.000 0.504 305 S N -1.050 114.700 115.700 0.082 0.000 2.539 305 S HA 0.111 4.582 4.470 0.001 0.000 0.226 305 S C 0.189 174.827 174.600 0.064 0.000 1.054 305 S CA 0.159 58.398 58.200 0.066 0.000 0.910 305 S CB 0.151 63.379 63.200 0.047 0.000 0.818 305 S HN 0.605 nan 8.310 nan 0.000 0.490 306 D N 2.350 122.791 120.400 0.070 0.000 2.354 306 D HA 0.585 5.225 4.640 0.001 0.000 0.247 306 D C 0.109 176.454 176.300 0.074 0.000 1.138 306 D CA -0.045 53.991 54.000 0.061 0.000 0.958 306 D CB 1.277 42.110 40.800 0.055 0.000 1.144 306 D HN 0.412 nan 8.370 nan 0.000 0.458 307 A N 2.559 125.414 122.820 0.058 0.000 2.548 307 A HA 0.334 4.654 4.320 0.001 0.000 0.247 307 A C -2.031 175.596 177.584 0.071 0.000 1.067 307 A CA -0.709 51.363 52.037 0.057 0.000 0.757 307 A CB -0.415 18.603 19.000 0.031 0.000 0.996 307 A HN 0.453 nan 8.150 nan 0.000 0.504 308 P HA 0.481 nan 4.420 nan 0.000 0.297 308 P C -0.324 177.093 177.300 0.195 0.000 1.319 308 P CA -0.222 62.957 63.100 0.133 0.000 0.810 308 P CB 1.379 33.151 31.700 0.121 0.000 0.947 309 A N 5.084 127.997 122.820 0.156 0.000 2.498 309 A HA 0.335 4.655 4.320 0.001 0.000 0.239 309 A C 0.263 177.920 177.584 0.122 0.000 1.068 309 A CA -0.022 52.093 52.037 0.130 0.000 0.766 309 A CB -0.054 18.994 19.000 0.079 0.000 1.003 309 A HN 0.555 nan 8.150 nan 0.000 0.497 310 R N 0.990 121.543 120.500 0.090 0.000 2.621 310 R HA 0.554 4.895 4.340 0.001 0.000 0.284 310 R C -1.277 175.039 176.300 0.027 0.000 0.998 310 R CA -0.516 55.567 56.100 -0.029 0.000 0.895 310 R CB 2.422 32.699 30.300 -0.039 0.000 1.195 310 R HN 0.678 nan 8.270 nan 0.000 0.450 311 T N 3.527 118.046 114.554 -0.059 0.000 2.823 311 T HA 0.497 4.847 4.350 0.001 0.000 0.279 311 T C -0.085 174.737 174.700 0.204 0.000 0.998 311 T CA -0.666 61.474 62.100 0.067 0.000 0.994 311 T CB 1.070 69.927 68.868 -0.018 0.000 0.960 311 T HN 0.232 nan 8.240 nan 0.000 0.448 312 I N 3.015 123.766 120.570 0.301 0.000 2.412 312 I HA 0.565 4.736 4.170 0.001 0.000 0.296 312 I C -0.576 175.771 176.117 0.384 0.000 0.987 312 I CA -1.099 60.400 61.300 0.331 0.000 1.180 312 I CB 1.216 39.363 38.000 0.245 0.000 1.340 312 I HN 0.587 nan 8.210 nan 0.000 0.455 313 F N 6.913 126.915 119.950 0.087 0.000 2.565 313 F HA 0.724 5.251 4.527 0.001 0.000 0.313 313 F C -1.603 174.147 175.800 -0.083 0.000 1.091 313 F CA -1.002 56.908 58.000 -0.150 0.000 0.915 313 F CB 1.849 40.391 39.000 -0.764 0.000 1.208 313 F HN 0.284 nan 8.300 nan 0.000 0.453 314 L N 7.048 127.684 121.223 -0.978 0.000 2.470 314 L HA 0.576 4.916 4.340 0.001 0.000 0.268 314 L C -1.545 174.806 176.870 -0.866 0.000 0.964 314 L CA -0.202 54.258 54.840 -0.633 0.000 0.839 314 L CB 1.540 43.450 42.059 -0.248 0.000 1.276 314 L HN 0.847 nan 8.230 nan 0.000 0.403 315 N N 1.656 120.053 118.700 -0.505 0.000 3.308 315 N HA 0.274 5.014 4.740 0.001 0.000 0.276 315 N C -1.754 173.679 175.510 -0.127 0.000 1.533 315 N CA -0.570 52.304 53.050 -0.292 0.000 0.878 315 N CB 1.370 39.737 38.487 -0.200 0.000 1.566 315 N HN 0.370 nan 8.380 nan 0.000 0.546 316 S N -0.657 114.999 115.700 -0.073 0.000 2.416 316 S HA 0.570 5.041 4.470 0.001 0.000 0.287 316 S C 0.026 174.601 174.600 -0.041 0.000 1.139 316 S CA -0.342 57.828 58.200 -0.050 0.000 1.058 316 S CB -0.745 62.433 63.200 -0.037 0.000 0.967 316 S HN 0.754 nan 8.310 nan 0.000 0.495 317 A N 4.649 127.439 122.820 -0.051 0.000 3.063 317 A HA 0.521 4.842 4.320 0.001 0.000 0.263 317 A C 0.436 177.984 177.584 -0.060 0.000 1.736 317 A CA -0.290 51.715 52.037 -0.053 0.000 1.408 317 A CB -0.653 18.287 19.000 -0.101 0.000 1.108 317 A HN 0.713 nan 8.150 nan 0.000 0.621 318 S N -0.492 115.169 115.700 -0.065 0.000 2.537 318 S HA 0.536 5.007 4.470 0.001 0.000 0.271 318 S C 0.875 175.407 174.600 -0.113 0.000 1.148 318 S CA 0.196 58.349 58.200 -0.077 0.000 0.868 318 S CB 1.133 64.295 63.200 -0.063 0.000 1.115 318 S HN 0.801 nan 8.310 nan 0.000 0.461 319 G N 1.033 109.747 108.800 -0.142 0.000 2.813 319 G HA2 0.132 4.092 3.960 0.001 0.000 0.209 319 G HA3 0.132 4.092 3.960 0.001 0.000 0.209 319 G C 0.986 175.813 174.900 -0.121 0.000 1.150 319 G CA 1.136 46.122 45.100 -0.189 0.000 0.785 319 G HN 1.019 nan 8.290 nan 0.000 0.535 320 T N -4.422 110.081 114.554 -0.086 0.000 3.048 320 T HA 0.341 4.691 4.350 0.001 0.000 0.254 320 T C 0.860 175.527 174.700 -0.053 0.000 0.942 320 T CA 0.519 62.581 62.100 -0.063 0.000 0.931 320 T CB 0.612 69.448 68.868 -0.053 0.000 1.220 320 T HN 0.109 nan 8.240 nan 0.000 0.503 321 S N 0.185 115.850 115.700 -0.058 0.000 2.501 321 S HA 0.531 5.002 4.470 0.001 0.000 0.301 321 S C 0.458 175.029 174.600 -0.049 0.000 1.096 321 S CA -0.849 57.315 58.200 -0.060 0.000 1.063 321 S CB 1.522 64.677 63.200 -0.073 0.000 1.042 321 S HN 0.325 nan 8.310 nan 0.000 0.494 322 R N 1.841 122.316 120.500 -0.041 0.000 2.310 322 R HA 0.205 4.546 4.340 0.001 0.000 0.202 322 R C 0.705 176.987 176.300 -0.029 0.000 0.933 322 R CA 0.303 56.392 56.100 -0.019 0.000 1.054 322 R CB 0.109 30.420 30.300 0.018 0.000 0.985 322 R HN 0.473 nan 8.270 nan 0.000 0.489 323 R N 0.358 120.824 120.500 -0.056 0.000 2.893 323 R HA 0.235 4.575 4.340 0.001 0.000 0.317 323 R C -0.017 176.256 176.300 -0.045 0.000 1.239 323 R CA -0.074 55.992 56.100 -0.056 0.000 1.128 323 R CB 1.135 31.375 30.300 -0.101 0.000 1.377 323 R HN -0.007 nan 8.270 nan 0.000 0.583 324 A N 0.878 123.674 122.820 -0.041 0.000 2.812 324 A HA 0.279 4.599 4.320 0.001 0.000 0.294 324 A C 0.026 177.584 177.584 -0.044 0.000 1.014 324 A CA -0.570 51.443 52.037 -0.040 0.000 1.024 324 A CB 0.282 19.254 19.000 -0.046 0.000 1.162 324 A HN 0.101 nan 8.150 nan 0.000 0.511 325 M N 0.676 120.255 119.600 -0.034 0.000 2.284 325 M HA 0.211 4.691 4.480 0.001 0.000 0.351 325 M C 0.309 176.581 176.300 -0.047 0.000 1.443 325 M CA 0.751 56.026 55.300 -0.040 0.000 1.031 325 M CB -0.358 32.229 32.600 -0.022 0.000 1.893 325 M HN 0.509 nan 8.290 nan 0.000 0.456 326 R N 2.045 122.503 120.500 -0.071 0.000 2.515 326 R HA 0.612 4.952 4.340 0.001 0.000 0.291 326 R C -1.915 174.342 176.300 -0.072 0.000 1.046 326 R CA -0.500 55.551 56.100 -0.082 0.000 0.914 326 R CB 1.638 31.856 30.300 -0.137 0.000 1.191 326 R HN 0.558 nan 8.270 nan 0.000 0.435 327 V N 5.232 125.121 119.914 -0.041 0.000 2.481 327 V HA 0.669 4.790 4.120 0.001 0.000 0.286 327 V C -0.625 175.497 176.094 0.048 0.000 1.042 327 V CA -0.284 62.022 62.300 0.010 0.000 0.928 327 V CB 1.238 33.092 31.823 0.050 0.000 0.986 327 V HN 0.821 nan 8.190 nan 0.000 0.462 328 R N 5.199 125.770 120.500 0.119 0.000 2.836 328 R HA 0.685 5.025 4.340 0.001 0.000 0.269 328 R C -1.510 174.973 176.300 0.304 0.000 1.010 328 R CA -0.831 55.389 56.100 0.200 0.000 0.930 328 R CB 2.445 32.892 30.300 0.246 0.000 1.218 328 R HN 0.610 nan 8.270 nan 0.000 0.473 329 I N 0.245 120.955 120.570 0.233 0.000 2.509 329 I HA 0.308 4.478 4.170 0.001 0.000 0.293 329 I C -0.344 175.652 176.117 -0.202 0.000 1.020 329 I CA -0.537 60.769 61.300 0.010 0.000 1.088 329 I CB 2.225 40.075 38.000 -0.249 0.000 1.267 329 I HN 0.398 nan 8.210 nan 0.000 0.430 330 S N 3.824 119.193 115.700 -0.551 0.000 2.482 330 S HA 0.482 4.952 4.470 0.001 0.000 0.303 330 S C -0.202 174.007 174.600 -0.651 0.000 1.091 330 S CA -0.347 57.364 58.200 -0.814 0.000 1.057 330 S CB 0.690 62.995 63.200 -1.492 0.000 1.031 330 S HN 0.474 nan 8.310 nan 0.000 0.485 331 Y N 1.189 121.366 120.300 -0.203 0.000 2.458 331 Y HA 0.318 4.868 4.550 0.001 0.000 0.256 331 Y C 0.460 176.283 175.900 -0.128 0.000 1.159 331 Y CA -0.627 57.400 58.100 -0.121 0.000 1.261 331 Y CB 0.209 38.626 38.460 -0.072 0.000 1.119 331 Y HN 0.483 nan 8.280 nan 0.000 0.524 332 D N 0.201 120.550 120.400 -0.085 0.000 2.345 332 D HA 0.176 4.816 4.640 0.001 0.000 0.247 332 D C 1.186 177.430 176.300 -0.093 0.000 1.108 332 D CA 0.298 54.249 54.000 -0.083 0.000 0.894 332 D CB 1.768 42.494 40.800 -0.124 0.000 1.203 332 D HN 0.232 nan 8.370 nan 0.000 0.430 333 A N 2.494 125.284 122.820 -0.050 0.000 2.070 333 A HA -0.183 4.138 4.320 0.001 0.000 0.220 333 A C 1.117 178.665 177.584 -0.059 0.000 1.159 333 A CA 1.408 53.420 52.037 -0.043 0.000 0.656 333 A CB -0.099 18.888 19.000 -0.022 0.000 0.800 333 A HN 0.582 nan 8.150 nan 0.000 0.453 334 D N -2.634 117.725 120.400 -0.069 0.000 2.479 334 D HA 0.414 5.055 4.640 0.001 0.000 0.218 334 D C 0.554 176.792 176.300 -0.104 0.000 1.177 334 D CA 0.347 54.316 54.000 -0.052 0.000 0.830 334 D CB -0.569 40.225 40.800 -0.009 0.000 1.014 334 D HN 0.837 nan 8.370 nan 0.000 0.503 335 A N 0.859 123.542 122.820 -0.229 0.000 2.783 335 A HA -0.364 3.956 4.320 0.001 0.000 0.292 335 A C 1.529 178.996 177.584 -0.195 0.000 1.495 335 A CA 1.476 53.270 52.037 -0.405 0.000 0.787 335 A CB -2.553 16.045 19.000 -0.669 0.000 1.017 335 A HN 0.422 nan 8.150 nan 0.000 0.516 336 K N -0.302 120.038 120.400 -0.101 0.000 2.032 336 K HA -0.091 4.230 4.320 0.001 0.000 0.209 336 K C 0.930 177.536 176.600 0.010 0.000 1.048 336 K CA 1.871 58.156 56.287 -0.003 0.000 0.927 336 K CB -0.033 32.462 32.500 -0.009 0.000 0.712 336 K HN 0.635 nan 8.250 nan 0.000 0.441 337 K N -0.084 120.268 120.400 -0.080 0.000 2.397 337 K HA 0.230 4.550 4.320 0.001 0.000 0.253 337 K C -1.457 175.048 176.600 -0.157 0.000 0.932 337 K CA -0.685 55.593 56.287 -0.016 0.000 0.795 337 K CB 0.954 33.460 32.500 0.010 0.000 1.159 337 K HN -0.154 nan 8.250 nan 0.000 0.424 338 F N 2.499 122.445 119.950 -0.006 0.000 2.432 338 F HA 0.264 4.792 4.527 0.001 0.000 0.329 338 F C 0.996 176.817 175.800 0.036 0.000 1.076 338 F CA -0.569 57.431 58.000 -0.001 0.000 1.018 338 F CB 0.960 39.961 39.000 0.002 0.000 1.201 338 F HN 0.628 nan 8.300 nan 0.000 0.489 339 N N 1.022 119.848 118.700 0.209 0.000 2.294 339 N HA -0.089 4.651 4.740 0.001 0.000 0.248 339 N C 0.745 176.380 175.510 0.209 0.000 1.300 339 N CA -0.230 52.936 53.050 0.192 0.000 0.925 339 N CB -0.219 38.376 38.487 0.180 0.000 1.188 339 N HN 0.695 nan 8.380 nan 0.000 0.512 340 Y N -0.329 120.019 120.300 0.080 0.000 2.181 340 Y HA -0.003 4.547 4.550 0.001 0.000 0.288 340 Y C 1.582 177.506 175.900 0.040 0.000 1.146 340 Y CA 2.216 60.348 58.100 0.054 0.000 1.164 340 Y CB -0.719 37.753 38.460 0.019 0.000 0.982 340 Y HN 0.939 nan 8.280 nan 0.000 0.515 341 G N 0.359 109.312 108.800 0.254 0.000 2.498 341 G HA2 -0.311 3.649 3.960 0.001 0.000 0.245 341 G HA3 -0.311 3.649 3.960 0.001 0.000 0.245 341 G C -0.585 174.389 174.900 0.123 0.000 1.204 341 G CA 0.087 45.261 45.100 0.123 0.000 0.933 341 G HN 0.614 nan 8.290 nan 0.000 0.574 342 R N 0.171 120.656 120.500 -0.025 0.000 2.604 342 R HA 0.510 4.850 4.340 0.001 0.000 0.281 342 R C -0.378 175.875 176.300 -0.079 0.000 1.020 342 R CA -0.826 55.191 56.100 -0.138 0.000 0.899 342 R CB 1.107 31.065 30.300 -0.571 0.000 1.205 342 R HN 0.567 nan 8.270 nan 0.000 0.450 343 K N 4.157 124.545 120.400 -0.019 0.000 2.368 343 K HA 0.098 4.418 4.320 0.001 0.000 0.282 343 K C 1.033 177.675 176.600 0.069 0.000 1.035 343 K CA -0.091 56.203 56.287 0.012 0.000 0.973 343 K CB 0.781 33.301 32.500 0.035 0.000 0.957 343 K HN 0.537 nan 8.250 nan 0.000 0.474 344 L N 2.180 123.445 121.223 0.070 0.000 2.265 344 L HA -0.179 4.162 4.340 0.001 0.000 0.215 344 L C 1.858 178.774 176.870 0.076 0.000 1.117 344 L CA 0.956 55.853 54.840 0.096 0.000 0.782 344 L CB -0.297 41.769 42.059 0.012 0.000 0.914 344 L HN 0.659 nan 8.230 nan 0.000 0.441 345 E N 0.309 120.539 120.200 0.049 0.000 2.333 345 E HA -0.195 4.155 4.350 0.001 0.000 0.198 345 E C 1.435 178.062 176.600 0.045 0.000 1.007 345 E CA 0.842 57.262 56.400 0.034 0.000 0.845 345 E CB -0.151 29.563 29.700 0.022 0.000 0.766 345 E HN 0.494 nan 8.360 nan 0.000 0.507 346 D N 0.084 120.529 120.400 0.075 0.000 2.264 346 D HA -0.079 4.561 4.640 0.001 0.000 0.208 346 D C 0.459 176.812 176.300 0.089 0.000 0.966 346 D CA 0.795 54.839 54.000 0.072 0.000 0.864 346 D CB 0.145 40.959 40.800 0.024 0.000 0.933 346 D HN 0.067 nan 8.370 nan 0.000 0.499 347 A N 0.469 123.331 122.820 0.070 0.000 3.248 347 A HA 0.196 4.516 4.320 0.001 0.000 0.315 347 A C 0.226 177.788 177.584 -0.036 0.000 0.974 347 A CA -0.597 51.371 52.037 -0.115 0.000 0.939 347 A CB 0.109 18.805 19.000 -0.507 0.000 1.061 347 A HN -0.124 nan 8.150 nan 0.000 0.481 348 K N 0.669 121.073 120.400 0.008 0.000 2.355 348 K HA 0.393 4.713 4.320 0.001 0.000 0.270 348 K C -0.487 176.123 176.600 0.018 0.000 1.003 348 K CA 0.035 56.329 56.287 0.011 0.000 0.957 348 K CB 0.670 33.179 32.500 0.016 0.000 0.939 348 K HN 0.261 nan 8.250 nan 0.000 0.482 349 V N 2.809 122.725 119.914 0.005 0.000 2.481 349 V HA 0.177 4.297 4.120 0.001 0.000 0.286 349 V C -0.258 175.831 176.094 -0.007 0.000 1.042 349 V CA -0.509 61.799 62.300 0.012 0.000 0.928 349 V CB 1.684 33.510 31.823 0.005 0.000 0.986 349 V HN 0.780 nan 8.190 nan 0.000 0.462 350 S N 2.373 118.079 115.700 0.009 0.000 2.509 350 S HA 0.682 5.152 4.470 0.001 0.000 0.297 350 S C 0.905 175.508 174.600 0.005 0.000 1.118 350 S CA 0.274 58.473 58.200 -0.003 0.000 1.074 350 S CB 1.462 64.671 63.200 0.015 0.000 1.038 350 S HN 1.490 nan 8.310 nan 0.000 0.498 351 G N 1.096 109.890 108.800 -0.009 0.000 2.157 351 G HA2 -0.141 3.819 3.960 0.001 0.000 0.248 351 G HA3 -0.141 3.819 3.960 0.001 0.000 0.248 351 G C 0.343 175.291 174.900 0.081 0.000 0.979 351 G CA 0.111 45.244 45.100 0.055 0.000 0.650 351 G HN 1.180 nan 8.290 nan 0.000 0.529 352 A N -0.469 122.272 122.820 -0.131 0.000 2.610 352 A HA 0.773 5.094 4.320 0.001 0.000 0.291 352 A C 1.774 178.815 177.584 -0.905 0.000 1.116 352 A CA 1.314 53.187 52.037 -0.274 0.000 0.963 352 A CB -0.068 18.892 19.000 -0.068 0.000 1.220 352 A HN 2.499 nan 8.150 nan 0.000 0.530 353 G N -0.215 107.900 108.800 -1.141 0.000 2.660 353 G HA2 -0.135 3.825 3.960 0.001 0.000 0.215 353 G HA3 -0.135 3.825 3.960 0.001 0.000 0.215 353 G C -0.646 173.892 174.900 -0.603 0.000 1.345 353 G CA -0.485 43.930 45.100 -1.141 0.000 0.877 353 G HN 0.606 nan 8.290 nan 0.000 0.549 354 H N 1.381 120.313 119.070 -0.230 0.000 2.782 354 H HA 0.379 4.936 4.556 0.001 0.000 0.285 354 H C 0.786 176.048 175.328 -0.111 0.000 1.093 354 H CA 0.178 56.144 56.048 -0.137 0.000 1.410 354 H CB 0.978 30.665 29.762 -0.126 0.000 1.439 354 H HN 0.661 nan 8.280 nan 0.000 0.469 355 E N 2.373 122.577 120.200 0.006 0.000 2.376 355 E HA 0.350 4.700 4.350 0.001 0.000 0.266 355 E C -0.120 176.490 176.600 0.015 0.000 1.009 355 E CA -0.234 56.166 56.400 0.000 0.000 0.902 355 E CB 0.467 30.162 29.700 -0.009 0.000 0.972 355 E HN 0.949 nan 8.360 nan 0.000 0.439 356 G N 1.780 110.594 108.800 0.024 0.000 2.277 356 G HA2 0.448 4.409 3.960 0.001 0.000 0.272 356 G HA3 0.448 4.409 3.960 0.001 0.000 0.272 356 G C -0.313 174.620 174.900 0.055 0.000 1.692 356 G CA -0.250 44.864 45.100 0.024 0.000 0.926 356 G HN 0.947 nan 8.290 nan 0.000 0.720 357 G N 0.206 109.052 108.800 0.076 0.000 2.439 357 G HA2 0.478 4.438 3.960 0.001 0.000 0.186 357 G HA3 0.478 4.438 3.960 0.001 0.000 0.186 357 G C -0.869 174.159 174.900 0.213 0.000 1.260 357 G CA -0.331 44.865 45.100 0.160 0.000 1.020 357 G HN 1.186 nan 8.290 nan 0.000 0.470 358 Y N 1.601 121.906 120.300 0.009 0.000 2.550 358 Y HA 0.511 5.061 4.550 0.001 0.000 0.343 358 Y C 1.311 177.215 175.900 0.006 0.000 1.245 358 Y CA 0.051 58.155 58.100 0.007 0.000 1.462 358 Y CB 1.116 39.588 38.460 0.019 0.000 1.340 358 Y HN 0.933 nan 8.280 nan 0.000 0.604 359 S N -0.195 115.580 115.700 0.125 0.000 2.607 359 S HA 0.794 5.265 4.470 0.001 0.000 0.273 359 S C -0.961 173.687 174.600 0.079 0.000 1.148 359 S CA -0.876 57.372 58.200 0.080 0.000 0.833 359 S CB 2.138 65.344 63.200 0.011 0.000 1.130 359 S HN 0.570 nan 8.310 nan 0.000 0.470 360 S N 0.371 116.133 115.700 0.102 0.000 2.546 360 S HA 0.709 5.179 4.470 0.001 0.000 0.272 360 S C -1.442 173.241 174.600 0.138 0.000 1.140 360 S CA -0.700 57.575 58.200 0.125 0.000 0.920 360 S CB 0.992 64.294 63.200 0.170 0.000 1.083 360 S HN 0.762 nan 8.310 nan 0.000 0.476 361 M N 2.495 122.173 119.600 0.130 0.000 2.530 361 M HA 0.525 5.006 4.480 0.001 0.000 0.307 361 M C -0.481 175.912 176.300 0.156 0.000 1.161 361 M CA -0.605 54.770 55.300 0.125 0.000 0.903 361 M CB 2.440 35.101 32.600 0.100 0.000 1.711 361 M HN 0.641 nan 8.290 nan 0.000 0.451 362 T N 0.876 115.523 114.554 0.154 0.000 2.896 362 T HA 0.479 4.830 4.350 0.001 0.000 0.297 362 T C -1.254 173.510 174.700 0.107 0.000 1.108 362 T CA -0.820 61.373 62.100 0.154 0.000 1.004 362 T CB 1.665 70.655 68.868 0.203 0.000 1.159 362 T HN 0.605 nan 8.240 nan 0.000 0.499 363 K N 2.326 122.769 120.400 0.071 0.000 2.249 363 K HA 0.451 4.771 4.320 0.001 0.000 0.280 363 K C 0.527 177.135 176.600 0.012 0.000 1.033 363 K CA -0.559 55.735 56.287 0.013 0.000 0.946 363 K CB 1.000 33.429 32.500 -0.118 0.000 1.005 363 K HN 0.753 nan 8.250 nan 0.000 0.469 364 T N -1.624 112.928 114.554 -0.004 0.000 2.881 364 T HA 0.222 4.572 4.350 0.001 0.000 0.278 364 T C 1.378 176.001 174.700 -0.129 0.000 0.982 364 T CA -0.679 61.414 62.100 -0.012 0.000 0.989 364 T CB 1.493 70.373 68.868 0.020 0.000 1.058 364 T HN 0.605 nan 8.240 nan 0.000 0.529 365 G N 0.319 109.036 108.800 -0.138 0.000 2.509 365 G HA2 -0.046 3.915 3.960 0.001 0.000 0.218 365 G HA3 -0.046 3.915 3.960 0.001 0.000 0.218 365 G C 0.729 175.399 174.900 -0.382 0.000 1.124 365 G CA 0.623 45.581 45.100 -0.236 0.000 0.776 365 G HN 0.943 nan 8.290 nan 0.000 0.547 366 D N -1.537 118.696 120.400 -0.280 0.000 2.755 366 D HA 0.104 4.744 4.640 0.001 0.000 0.257 366 D C -0.247 176.008 176.300 -0.076 0.000 1.291 366 D CA -1.402 52.470 54.000 -0.214 0.000 0.836 366 D CB -0.782 39.972 40.800 -0.076 0.000 1.059 366 D HN 0.351 nan 8.370 nan 0.000 0.486 367 Y N -0.588 119.703 120.300 -0.014 0.000 3.477 367 Y HA -0.278 4.272 4.550 0.001 0.000 0.216 367 Y C 0.146 176.085 175.900 0.064 0.000 1.296 367 Y CA 0.325 58.452 58.100 0.045 0.000 1.535 367 Y CB -1.982 36.511 38.460 0.054 0.000 1.482 367 Y HN 0.136 nan 8.280 nan 0.000 0.597 368 K N 0.244 120.693 120.400 0.082 0.000 2.352 368 K HA 0.726 5.046 4.320 0.001 0.000 0.240 368 K C 0.052 176.665 176.600 0.023 0.000 1.017 368 K CA -1.063 55.235 56.287 0.018 0.000 0.851 368 K CB 2.040 34.455 32.500 -0.141 0.000 1.261 368 K HN 0.124 nan 8.250 nan 0.000 0.451 369 I N 0.886 121.367 120.570 -0.148 0.000 2.331 369 I HA 0.262 4.433 4.170 0.001 0.000 0.292 369 I C 0.618 176.367 176.117 -0.613 0.000 0.998 369 I CA -0.353 60.766 61.300 -0.302 0.000 1.267 369 I CB 1.568 39.340 38.000 -0.379 0.000 1.386 369 I HN 0.558 nan 8.210 nan 0.000 0.476 370 G N 4.784 113.365 108.800 -0.366 0.000 2.368 370 G HA2 0.719 4.680 3.960 0.001 0.000 0.320 370 G HA3 0.719 4.680 3.960 0.001 0.000 0.320 370 G C -0.998 173.686 174.900 -0.361 0.000 1.158 370 G CA -0.392 44.363 45.100 -0.575 0.000 0.912 370 G HN 0.746 nan 8.290 nan 0.000 0.456 371 A N 2.768 125.266 122.820 -0.537 0.000 2.371 371 A HA 0.774 5.094 4.320 0.001 0.000 0.311 371 A C -0.538 177.072 177.584 0.042 0.000 1.068 371 A CA -0.580 51.391 52.037 -0.112 0.000 0.744 371 A CB 1.246 20.230 19.000 -0.026 0.000 1.239 371 A HN 0.670 nan 8.150 nan 0.000 0.435 372 L N 2.230 123.582 121.223 0.215 0.000 2.307 372 L HA 0.683 5.023 4.340 0.001 0.000 0.282 372 L C -0.865 176.083 176.870 0.130 0.000 1.051 372 L CA -0.799 54.176 54.840 0.224 0.000 0.804 372 L CB 1.715 43.924 42.059 0.250 0.000 1.197 372 L HN 0.453 nan 8.230 nan 0.000 0.431 373 V N 2.110 122.086 119.914 0.103 0.000 2.668 373 V HA 0.245 4.365 4.120 0.001 0.000 0.304 373 V C -0.222 175.919 176.094 0.077 0.000 1.071 373 V CA -0.964 61.382 62.300 0.078 0.000 0.894 373 V CB 1.869 33.720 31.823 0.048 0.000 1.008 373 V HN 0.695 nan 8.190 nan 0.000 0.425 374 E N 2.178 122.430 120.200 0.087 0.000 2.418 374 E HA 0.418 4.768 4.350 0.001 0.000 0.261 374 E C 0.082 176.719 176.600 0.062 0.000 1.070 374 E CA 0.120 56.568 56.400 0.079 0.000 0.931 374 E CB 0.988 30.738 29.700 0.083 0.000 0.954 374 E HN 0.861 nan 8.360 nan 0.000 0.439 375 S N 1.439 117.175 115.700 0.061 0.000 2.588 375 S HA 0.448 4.919 4.470 0.001 0.000 0.275 375 S C -1.423 173.210 174.600 0.055 0.000 1.130 375 S CA -1.072 57.140 58.200 0.019 0.000 0.855 375 S CB 2.278 65.443 63.200 -0.059 0.000 1.116 375 S HN 0.417 nan 8.310 nan 0.000 0.472 376 D N 0.299 120.727 120.400 0.047 0.000 2.686 376 D HA 0.421 5.062 4.640 0.001 0.000 0.249 376 D C -0.244 176.175 176.300 0.198 0.000 1.260 376 D CA -0.755 53.358 54.000 0.189 0.000 0.910 376 D CB 0.979 41.925 40.800 0.245 0.000 1.323 376 D HN 0.392 nan 8.370 nan 0.000 0.561 377 F N 2.454 122.548 119.950 0.241 0.000 2.293 377 F HA 0.071 4.598 4.527 0.001 0.000 0.300 377 F C 1.505 177.532 175.800 0.378 0.000 1.086 377 F CA 0.402 58.535 58.000 0.220 0.000 1.375 377 F CB -0.208 38.912 39.000 0.200 0.000 1.045 377 F HN 0.475 nan 8.300 nan 0.000 0.516 378 F N 1.239 121.391 119.950 0.337 0.000 3.057 378 F HA -0.361 4.167 4.527 0.001 0.000 0.287 378 F C 1.447 177.372 175.800 0.209 0.000 0.834 378 F CA 0.442 58.587 58.000 0.241 0.000 1.147 378 F CB -1.649 37.504 39.000 0.255 0.000 1.245 378 F HN 0.265 nan 8.300 nan 0.000 0.509 379 N N 0.325 119.163 118.700 0.230 0.000 2.381 379 N HA -0.126 4.614 4.740 0.001 0.000 0.182 379 N C 1.190 176.696 175.510 -0.006 0.000 1.025 379 N CA 1.516 54.653 53.050 0.144 0.000 0.888 379 N CB -0.157 38.454 38.487 0.206 0.000 0.965 379 N HN 0.605 nan 8.380 nan 0.000 0.438 380 D N -0.325 120.008 120.400 -0.112 0.000 2.538 380 D HA 0.258 4.899 4.640 0.001 0.000 0.231 380 D C 1.010 177.096 176.300 -0.356 0.000 1.229 380 D CA 0.276 54.170 54.000 -0.175 0.000 0.828 380 D CB 0.162 40.883 40.800 -0.131 0.000 1.035 380 D HN 0.358 nan 8.370 nan 0.000 0.495 381 G N 0.625 108.994 108.800 -0.718 0.000 2.611 381 G HA2 -0.406 3.554 3.960 0.001 0.000 0.301 381 G HA3 -0.406 3.554 3.960 0.001 0.000 0.301 381 G C 1.205 175.507 174.900 -0.997 0.000 1.233 381 G CA 1.080 45.328 45.100 -1.419 0.000 0.993 381 G HN 0.545 nan 8.290 nan 0.000 0.553 382 T N 0.128 114.428 114.554 -0.423 0.000 3.160 382 T HA 0.457 4.807 4.350 0.001 0.000 0.257 382 T C 1.460 176.102 174.700 -0.097 0.000 1.147 382 T CA 1.258 63.305 62.100 -0.089 0.000 1.064 382 T CB -0.268 68.616 68.868 0.025 0.000 0.949 382 T HN 1.762 nan 8.240 nan 0.000 0.526 383 G N 1.649 110.355 108.800 -0.157 0.000 2.634 383 G HA2 0.322 4.282 3.960 0.001 0.000 0.255 383 G HA3 0.322 4.282 3.960 0.001 0.000 0.255 383 G C 0.817 175.641 174.900 -0.126 0.000 1.205 383 G CA -0.496 44.531 45.100 -0.122 0.000 0.884 383 G HN 0.480 nan 8.290 nan 0.000 0.549 384 K N -0.714 119.604 120.400 -0.136 0.000 2.362 384 K HA -0.067 4.254 4.320 0.001 0.000 0.200 384 K C 1.337 177.768 176.600 -0.281 0.000 1.046 384 K CA 1.364 57.534 56.287 -0.196 0.000 0.952 384 K CB 0.020 32.404 32.500 -0.193 0.000 0.753 384 K HN 0.342 nan 8.250 nan 0.000 0.466 385 N N 0.919 119.488 118.700 -0.219 0.000 2.336 385 N HA 0.032 4.773 4.740 0.001 0.000 0.189 385 N C -0.806 174.589 175.510 -0.192 0.000 1.113 385 N CA -0.133 52.783 53.050 -0.224 0.000 0.858 385 N CB 0.421 38.817 38.487 -0.151 0.000 0.970 385 N HN 0.055 nan 8.380 nan 0.000 0.471 386 S N 1.131 116.770 115.700 -0.102 0.000 2.465 386 S HA 0.071 4.542 4.470 0.001 0.000 0.280 386 S C -0.639 174.021 174.600 0.099 0.000 1.232 386 S CA -0.240 57.961 58.200 0.002 0.000 1.066 386 S CB -0.252 62.971 63.200 0.038 0.000 0.929 386 S HN 0.188 nan 8.310 nan 0.000 0.494 387 Y N 3.203 123.612 120.300 0.181 0.000 2.526 387 Y HA 0.200 4.751 4.550 0.001 0.000 0.330 387 Y C 1.179 177.263 175.900 0.308 0.000 1.156 387 Y CA 0.026 58.167 58.100 0.068 0.000 1.419 387 Y CB 0.484 38.817 38.460 -0.212 0.000 1.250 387 Y HN 0.336 nan 8.280 nan 0.000 0.540 388 R N 2.447 123.174 120.500 0.378 0.000 2.494 388 R HA 0.816 5.157 4.340 0.001 0.000 0.305 388 R C -0.701 175.817 176.300 0.364 0.000 0.959 388 R CA -1.017 55.279 56.100 0.327 0.000 0.864 388 R CB 1.628 32.044 30.300 0.193 0.000 1.159 388 R HN 0.720 nan 8.270 nan 0.000 0.446 389 A N 3.081 126.102 122.820 0.335 0.000 2.387 389 A HA 0.841 5.162 4.320 0.001 0.000 0.303 389 A C -0.667 177.044 177.584 0.213 0.000 1.145 389 A CA -0.781 51.456 52.037 0.333 0.000 0.801 389 A CB 1.346 20.554 19.000 0.347 0.000 1.342 389 A HN 0.626 nan 8.150 nan 0.000 0.440 390 I N 1.375 122.070 120.570 0.208 0.000 2.436 390 I HA 0.312 4.483 4.170 0.001 0.000 0.289 390 I C -1.037 175.162 176.117 0.136 0.000 1.010 390 I CA -0.606 60.790 61.300 0.160 0.000 1.098 390 I CB 1.679 39.764 38.000 0.142 0.000 1.266 390 I HN 0.348 nan 8.210 nan 0.000 0.434 391 I N 5.295 125.917 120.570 0.087 0.000 2.396 391 I HA 0.182 4.352 4.170 0.001 0.000 0.292 391 I C -0.336 175.816 176.117 0.058 0.000 0.999 391 I CA -0.697 60.626 61.300 0.037 0.000 1.310 391 I CB 1.308 39.311 38.000 0.004 0.000 1.404 391 I HN 0.661 nan 8.210 nan 0.000 0.496 392 W N 7.349 128.459 121.300 -0.316 0.000 2.433 392 W HA 0.471 5.132 4.660 0.001 0.000 0.315 392 W C -0.989 175.299 176.519 -0.385 0.000 1.087 392 W CA -0.676 56.431 57.345 -0.397 0.000 1.205 392 W CB 1.316 30.372 29.460 -0.673 0.000 1.288 392 W HN 0.518 nan 8.180 nan 0.000 0.504 393 R N 4.644 124.644 120.500 -0.833 0.000 2.686 393 R HA 0.522 4.863 4.340 0.001 0.000 0.286 393 R C -0.841 174.805 176.300 -1.089 0.000 0.969 393 R CA -1.071 54.602 56.100 -0.712 0.000 0.898 393 R CB 2.853 33.011 30.300 -0.238 0.000 1.183 393 R HN 0.500 nan 8.270 nan 0.000 0.456 394 R N 2.235 122.330 120.500 -0.674 0.000 2.599 394 R HA 0.532 4.872 4.340 0.001 0.000 0.295 394 R C -1.225 174.975 176.300 -0.166 0.000 0.963 394 R CA -0.585 55.210 56.100 -0.507 0.000 0.883 394 R CB 1.343 31.536 30.300 -0.179 0.000 1.171 394 R HN 0.475 nan 8.270 nan 0.000 0.450 395 F N -0.529 119.363 119.950 -0.095 0.000 2.654 395 F HA 0.497 5.025 4.527 0.001 0.000 0.308 395 F C -0.940 174.929 175.800 0.115 0.000 1.108 395 F CA -1.531 56.465 58.000 -0.007 0.000 0.957 395 F CB 0.856 39.672 39.000 -0.306 0.000 1.309 395 F HN 0.388 nan 8.300 nan 0.000 0.446 396 N N 1.357 120.326 118.700 0.449 0.000 2.478 396 N HA 0.388 5.128 4.740 0.001 0.000 0.275 396 N C 0.346 176.091 175.510 0.391 0.000 1.221 396 N CA -0.890 52.357 53.050 0.328 0.000 0.979 396 N CB 0.770 39.404 38.487 0.245 0.000 1.202 396 N HN 0.871 nan 8.380 nan 0.000 0.564 397 L N -0.657 120.689 121.223 0.206 0.000 2.079 397 L HA -0.166 4.174 4.340 0.001 0.000 0.210 397 L C 2.476 179.453 176.870 0.178 0.000 1.081 397 L CA 1.502 56.417 54.840 0.125 0.000 0.752 397 L CB -0.579 41.464 42.059 -0.026 0.000 0.896 397 L HN 0.728 nan 8.230 nan 0.000 0.433 398 S N -0.640 115.177 115.700 0.196 0.000 2.370 398 S HA -0.281 4.189 4.470 0.001 0.000 0.226 398 S C 1.751 176.475 174.600 0.207 0.000 1.033 398 S CA 1.560 59.866 58.200 0.177 0.000 1.011 398 S CB -0.449 62.861 63.200 0.183 0.000 0.852 398 S HN 0.550 nan 8.310 nan 0.000 0.457 399 W N 1.758 123.140 121.300 0.137 0.000 2.338 399 W HA -0.072 4.589 4.660 0.001 0.000 0.304 399 W C 1.783 178.315 176.519 0.022 0.000 1.212 399 W CA 1.675 59.084 57.345 0.106 0.000 1.264 399 W CB -0.434 29.134 29.460 0.179 0.000 1.142 399 W HN 0.319 nan 8.180 nan 0.000 0.512 400 I N 0.251 120.902 120.570 0.134 0.000 2.179 400 I HA -0.344 3.826 4.170 0.001 0.000 0.242 400 I C 2.334 178.359 176.117 -0.154 0.000 1.088 400 I CA 1.450 62.685 61.300 -0.108 0.000 1.357 400 I CB -0.906 37.142 38.000 0.080 0.000 1.051 400 I HN -0.024 nan 8.210 nan 0.000 0.409 401 L N 0.427 121.630 121.223 -0.033 0.000 2.201 401 L HA -0.133 4.207 4.340 0.001 0.000 0.212 401 L C 1.578 178.408 176.870 -0.066 0.000 1.105 401 L CA 0.931 55.763 54.840 -0.013 0.000 0.775 401 L CB -0.541 41.547 42.059 0.048 0.000 0.913 401 L HN 0.329 nan 8.230 nan 0.000 0.440 402 N N 0.466 119.096 118.700 -0.117 0.000 2.314 402 N HA 0.056 4.796 4.740 0.001 0.000 0.200 402 N C 0.779 176.150 175.510 -0.231 0.000 1.135 402 N CA 0.175 53.144 53.050 -0.134 0.000 0.835 402 N CB 0.317 38.758 38.487 -0.078 0.000 0.989 402 N HN 0.197 nan 8.380 nan 0.000 0.478 403 G N 1.959 110.573 108.800 -0.310 0.000 2.491 403 G HA2 0.072 4.032 3.960 0.001 0.000 0.238 403 G HA3 0.072 4.032 3.960 0.001 0.000 0.238 403 G C -1.100 173.665 174.900 -0.225 0.000 1.277 403 G CA -0.690 44.203 45.100 -0.346 0.000 0.851 403 G HN 0.064 nan 8.290 nan 0.000 0.573 404 P HA -0.022 nan 4.420 nan 0.000 0.237 404 P C 0.576 177.739 177.300 -0.227 0.000 1.178 404 P CA 0.652 63.646 63.100 -0.177 0.000 0.766 404 P CB 0.524 32.137 31.700 -0.146 0.000 0.876 405 N N -0.767 117.738 118.700 -0.325 0.000 2.200 405 N HA 0.108 4.849 4.740 0.001 0.000 0.224 405 N C 0.509 175.718 175.510 -0.502 0.000 1.179 405 N CA 0.527 53.230 53.050 -0.579 0.000 0.877 405 N CB 0.817 38.620 38.487 -1.140 0.000 1.072 405 N HN 0.279 nan 8.380 nan 0.000 0.519 406 N N 0.000 118.566 118.700 -0.223 0.000 1.763 406 N HA 0.000 4.740 4.740 0.001 0.000 0.220 406 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 406 N CB 0.000 nan 38.487 nan 0.000 1.341 406 N HN 0.000 nan 8.380 nan 0.000 0.667