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 2pkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIAVTGSIA TDHLMRFPGR FSEQLLPEHL HKVSLSFLVD DLVMHRGGVA DATA SEQUENCE GNMAFAIGVL GGEVALVGAA GADFADYRDW LKARGVNCDH VLISETAHTA DATA SEQUENCE RFTCTTDVDM AQIASFYPGA MSEARNIKLA DVVSAIGKPE LVIIGANDPE DATA SEQUENCE AMFLHTEECR KLGLAFAADP SQQLARLSGE EIRRLVNGAA YLFTNDYEWD DATA SEQUENCE LLLSKTGWSE ADVMAQIDLR VTTLGPKGVD LVEPDGTTIH VGVVPETSQT DATA SEQUENCE DPTGVGDAFR AGFLTGRSAG LGLERSAQLG SLVAVLVLES TGTQEWQWDY DATA SEQUENCE EAAASRLAGA YGEHAAAEIV AVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N 2.373 116.919 114.554 -0.014 0.000 2.761 2 T HA 0.714 5.064 4.350 0.001 0.000 0.296 2 T C 0.089 174.784 174.700 -0.008 0.000 0.934 2 T CA 0.020 62.113 62.100 -0.013 0.000 1.091 2 T CB 0.320 69.183 68.868 -0.007 0.000 0.896 2 T HN 0.533 nan 8.240 nan 0.000 0.515 3 I N 2.967 123.529 120.570 -0.014 0.000 2.315 3 I HA 0.448 4.619 4.170 0.001 0.000 0.291 3 I C 0.594 176.707 176.117 -0.006 0.000 1.006 3 I CA -0.779 60.517 61.300 -0.007 0.000 1.265 3 I CB 0.976 38.962 38.000 -0.022 0.000 1.387 3 I HN 0.604 nan 8.210 nan 0.000 0.475 4 A N 7.135 129.952 122.820 -0.005 0.000 2.276 4 A HA 0.614 4.934 4.320 0.001 0.000 0.300 4 A C -0.352 177.222 177.584 -0.017 0.000 1.235 4 A CA -0.432 51.593 52.037 -0.020 0.000 0.867 4 A CB 0.478 19.449 19.000 -0.049 0.000 1.137 4 A HN 0.491 nan 8.150 nan 0.000 0.527 5 V N 3.640 123.546 119.914 -0.013 0.000 2.350 5 V HA 0.479 4.599 4.120 0.001 0.000 0.276 5 V C 0.696 176.776 176.094 -0.024 0.000 1.028 5 V CA -0.129 62.168 62.300 -0.005 0.000 0.860 5 V CB 0.921 32.755 31.823 0.018 0.000 0.990 5 V HN 1.004 nan 8.190 nan 0.000 0.453 6 T N 1.741 116.272 114.554 -0.037 0.000 2.902 6 T HA 0.927 5.278 4.350 0.001 0.000 0.283 6 T C 0.162 174.881 174.700 0.031 0.000 1.009 6 T CA 0.153 62.222 62.100 -0.050 0.000 1.051 6 T CB 1.869 70.625 68.868 -0.187 0.000 0.999 6 T HN 1.533 nan 8.240 nan 0.000 0.474 7 G N 1.157 109.994 108.800 0.062 0.000 2.362 7 G HA2 0.379 4.339 3.960 0.001 0.000 0.288 7 G HA3 0.379 4.339 3.960 0.001 0.000 0.288 7 G C -0.467 174.474 174.900 0.068 0.000 1.305 7 G CA -0.408 44.737 45.100 0.074 0.000 0.910 7 G HN 1.542 nan 8.290 nan 0.000 0.518 8 S N -0.912 114.833 115.700 0.075 0.000 2.572 8 S HA 0.647 5.117 4.470 0.001 0.000 0.279 8 S C 0.070 174.730 174.600 0.099 0.000 1.341 8 S CA -0.126 58.128 58.200 0.089 0.000 1.043 8 S CB 0.833 64.099 63.200 0.109 0.000 0.887 8 S HN 0.825 nan 8.310 nan 0.000 0.516 9 I N 1.873 122.499 120.570 0.094 0.000 2.466 9 I HA 0.726 4.896 4.170 0.001 0.000 0.289 9 I C 0.070 176.324 176.117 0.228 0.000 1.026 9 I CA -0.553 60.818 61.300 0.118 0.000 1.078 9 I CB 1.675 39.621 38.000 -0.090 0.000 1.249 9 I HN 0.966 nan 8.210 nan 0.000 0.429 10 A N 3.571 126.615 122.820 0.373 0.000 2.599 10 A HA 0.905 5.226 4.320 0.001 0.000 0.290 10 A C -0.670 177.174 177.584 0.434 0.000 1.101 10 A CA -0.581 51.692 52.037 0.392 0.000 0.674 10 A CB 1.964 21.187 19.000 0.370 0.000 1.277 10 A HN 0.630 nan 8.150 nan 0.000 0.419 11 T N -1.128 113.655 114.554 0.383 0.000 2.916 11 T HA 0.753 5.104 4.350 0.001 0.000 0.292 11 T C -1.476 173.459 174.700 0.392 0.000 1.055 11 T CA -0.707 61.574 62.100 0.302 0.000 1.009 11 T CB 1.803 70.828 68.868 0.261 0.000 1.118 11 T HN 0.461 nan 8.240 nan 0.000 0.497 12 D N 1.376 121.966 120.400 0.317 0.000 2.408 12 D HA 0.295 4.935 4.640 0.001 0.000 0.243 12 D C -0.977 175.439 176.300 0.194 0.000 1.075 12 D CA -0.374 53.862 54.000 0.393 0.000 0.832 12 D CB 1.287 42.348 40.800 0.435 0.000 1.162 12 D HN 0.605 nan 8.370 nan 0.000 0.515 13 H N 1.456 120.534 119.070 0.013 0.000 2.638 13 H HA 0.392 4.949 4.556 0.000 0.000 0.303 13 H C -0.397 174.869 175.328 -0.103 0.000 1.034 13 H CA -0.291 55.712 56.048 -0.073 0.000 1.225 13 H CB 0.731 30.450 29.762 -0.072 0.000 1.394 13 H HN 0.121 nan 8.280 nan 0.000 0.477 14 L N 3.920 125.119 121.223 -0.040 0.000 2.313 14 L HA 0.563 4.904 4.340 0.001 0.000 0.283 14 L C -0.266 176.592 176.870 -0.021 0.000 1.013 14 L CA -0.434 54.391 54.840 -0.025 0.000 0.816 14 L CB 1.411 43.474 42.059 0.005 0.000 1.236 14 L HN 0.425 nan 8.230 nan 0.000 0.419 15 M N 3.045 122.652 119.600 0.012 0.000 2.535 15 M HA 0.507 4.987 4.480 0.001 0.000 0.314 15 M C -0.576 175.764 176.300 0.066 0.000 1.153 15 M CA -0.437 54.886 55.300 0.038 0.000 0.924 15 M CB 2.893 35.527 32.600 0.057 0.000 1.710 15 M HN 0.456 nan 8.290 nan 0.000 0.451 16 R N 1.850 122.389 120.500 0.066 0.000 2.338 16 R HA 0.454 4.794 4.340 0.001 0.000 0.317 16 R C -1.848 174.528 176.300 0.127 0.000 0.968 16 R CA -0.411 55.725 56.100 0.061 0.000 0.849 16 R CB 0.953 31.262 30.300 0.015 0.000 1.128 16 R HN 0.624 nan 8.270 nan 0.000 0.448 17 F N 7.991 127.892 119.950 -0.082 0.000 2.385 17 F HA 0.435 4.962 4.527 0.000 0.000 0.360 17 F C -1.894 173.821 175.800 -0.142 0.000 1.122 17 F CA -2.993 54.951 58.000 -0.093 0.000 1.090 17 F CB 1.734 40.629 39.000 -0.175 0.000 1.150 17 F HN 0.550 nan 8.300 nan 0.000 0.472 18 P HA -0.027 nan 4.420 nan 0.000 0.218 18 P C 0.776 177.682 177.300 -0.657 0.000 1.148 18 P CA 1.222 64.028 63.100 -0.490 0.000 0.822 18 P CB 0.102 31.595 31.700 -0.344 0.000 0.784 19 G N -0.724 107.312 108.800 -1.274 0.000 2.630 19 G HA2 0.349 4.309 3.960 0.001 0.000 0.223 19 G HA3 0.349 4.309 3.960 0.001 0.000 0.223 19 G C -0.505 174.123 174.900 -0.454 0.000 1.434 19 G CA -0.526 44.095 45.100 -0.798 0.000 1.057 19 G HN -0.056 nan 8.290 nan 0.000 0.570 20 R N -0.497 119.981 120.500 -0.036 0.000 2.409 20 R HA 0.294 4.634 4.340 0.001 0.000 0.313 20 R C 0.528 177.031 176.300 0.339 0.000 0.953 20 R CA -0.721 55.418 56.100 0.064 0.000 0.849 20 R CB 1.282 31.606 30.300 0.040 0.000 1.171 20 R HN 0.358 nan 8.270 nan 0.000 0.458 21 F N 0.909 120.988 119.950 0.215 0.000 2.147 21 F HA -0.299 4.228 4.527 0.000 0.000 0.301 21 F C 2.634 178.526 175.800 0.154 0.000 1.084 21 F CA 1.881 59.919 58.000 0.063 0.000 1.268 21 F CB -0.803 38.104 39.000 -0.154 0.000 1.009 21 F HN 0.523 nan 8.300 nan 0.000 0.486 22 S N -0.138 115.736 115.700 0.290 0.000 2.383 22 S HA -0.241 4.229 4.470 0.001 0.000 0.229 22 S C 1.736 176.445 174.600 0.182 0.000 1.030 22 S CA 1.522 59.837 58.200 0.192 0.000 1.002 22 S CB -0.788 62.486 63.200 0.124 0.000 0.829 22 S HN 0.574 nan 8.310 nan 0.000 0.467 23 E N 0.830 121.153 120.200 0.206 0.000 2.204 23 E HA -0.091 4.259 4.350 0.001 0.000 0.194 23 E C 2.357 179.070 176.600 0.188 0.000 0.989 23 E CA 0.975 57.480 56.400 0.175 0.000 0.824 23 E CB -0.141 29.660 29.700 0.169 0.000 0.756 23 E HN 0.679 nan 8.360 nan 0.000 0.477 24 Q N -0.040 119.919 119.800 0.265 0.000 2.297 24 Q HA 0.039 4.379 4.340 0.001 0.000 0.203 24 Q C 2.213 178.302 176.000 0.148 0.000 0.931 24 Q CA 0.267 56.191 55.803 0.202 0.000 0.885 24 Q CB 0.346 29.223 28.738 0.231 0.000 0.991 24 Q HN 0.263 nan 8.270 nan 0.000 0.498 25 L N 0.232 121.566 121.223 0.185 0.000 2.044 25 L HA -0.158 4.182 4.340 0.001 0.000 0.205 25 L C 2.224 179.143 176.870 0.081 0.000 1.075 25 L CA 0.791 55.702 54.840 0.119 0.000 0.747 25 L CB -0.339 41.795 42.059 0.125 0.000 0.903 25 L HN 0.197 nan 8.230 nan 0.000 0.435 26 L N 0.183 121.460 121.223 0.089 0.000 2.013 26 L HA -0.185 4.156 4.340 0.001 0.000 0.212 26 L C -0.098 176.806 176.870 0.057 0.000 1.073 26 L CA 1.427 56.307 54.840 0.066 0.000 0.753 26 L CB -1.696 40.403 42.059 0.067 0.000 0.890 26 L HN 0.339 nan 8.230 nan 0.000 0.432 27 P HA -0.003 nan 4.420 nan 0.000 0.249 27 P C 0.392 177.727 177.300 0.058 0.000 1.229 27 P CA 0.334 63.466 63.100 0.054 0.000 0.788 27 P CB 0.091 31.821 31.700 0.051 0.000 1.072 28 E N 0.704 120.938 120.200 0.057 0.000 2.408 28 E HA -0.037 4.313 4.350 0.001 0.000 0.259 28 E C 0.045 176.704 176.600 0.100 0.000 1.110 28 E CA -0.037 56.401 56.400 0.064 0.000 0.929 28 E CB 0.196 29.917 29.700 0.035 0.000 0.971 28 E HN 0.286 nan 8.360 nan 0.000 0.438 29 H N 4.664 123.736 119.070 0.004 0.000 3.092 29 H HA 0.062 4.618 4.556 0.001 0.000 0.263 29 H C 1.078 176.409 175.328 0.005 0.000 1.611 29 H CA -0.287 55.774 56.048 0.021 0.000 1.457 29 H CB -0.357 29.419 29.762 0.023 0.000 1.731 29 H HN 0.387 nan 8.280 nan 0.000 0.532 30 L N 2.730 123.862 121.223 -0.152 0.000 2.261 30 L HA -0.201 4.139 4.340 0.001 0.000 0.216 30 L C 2.045 178.696 176.870 -0.366 0.000 1.114 30 L CA 0.634 55.335 54.840 -0.232 0.000 0.777 30 L CB -0.436 41.477 42.059 -0.243 0.000 0.910 30 L HN 0.681 nan 8.230 nan 0.000 0.440 31 H N -0.284 118.565 119.070 -0.368 0.000 2.502 31 H HA 0.071 4.628 4.556 0.000 0.000 0.283 31 H C 0.814 175.963 175.328 -0.298 0.000 1.015 31 H CA 0.786 56.633 56.048 -0.335 0.000 1.298 31 H CB 0.442 30.002 29.762 -0.337 0.000 1.411 31 H HN 0.186 nan 8.280 nan 0.000 0.556 32 K N 1.465 121.702 120.400 -0.272 0.000 2.896 32 K HA 0.171 4.491 4.320 0.001 0.000 0.228 32 K C -0.702 175.932 176.600 0.057 0.000 1.151 32 K CA -0.213 56.062 56.287 -0.019 0.000 1.035 32 K CB 0.781 33.351 32.500 0.116 0.000 1.263 32 K HN -0.051 nan 8.250 nan 0.000 0.574 33 V N -0.369 119.539 119.914 -0.011 0.000 2.924 33 V HA 0.410 4.530 4.120 0.001 0.000 0.305 33 V C 0.084 176.168 176.094 -0.016 0.000 1.073 33 V CA -0.112 62.183 62.300 -0.008 0.000 1.098 33 V CB 1.566 33.361 31.823 -0.046 0.000 1.000 33 V HN 0.579 nan 8.190 nan 0.000 0.484 34 S N 4.058 119.735 115.700 -0.039 0.000 2.216 34 S HA 0.540 5.011 4.470 0.001 0.000 0.156 34 S C -0.784 173.724 174.600 -0.153 0.000 1.665 34 S CA -0.675 57.478 58.200 -0.078 0.000 1.262 34 S CB -0.486 62.684 63.200 -0.051 0.000 1.207 34 S HN 0.717 nan 8.310 nan 0.000 0.427 35 L N 2.682 123.770 121.223 -0.224 0.000 2.312 35 L HA 0.605 4.946 4.340 0.001 0.000 0.281 35 L C 0.074 176.616 176.870 -0.547 0.000 1.070 35 L CA -0.331 54.240 54.840 -0.450 0.000 0.805 35 L CB 1.754 43.516 42.059 -0.496 0.000 1.174 35 L HN 0.411 nan 8.230 nan 0.000 0.434 36 S N 2.795 118.077 115.700 -0.695 0.000 2.707 36 S HA 0.588 5.058 4.470 0.001 0.000 0.303 36 S C -0.919 173.277 174.600 -0.673 0.000 1.132 36 S CA -0.503 57.384 58.200 -0.522 0.000 1.046 36 S CB 0.706 63.755 63.200 -0.252 0.000 1.004 36 S HN 0.207 nan 8.310 nan 0.000 0.483 37 F N 2.367 122.213 119.950 -0.173 0.000 2.411 37 F HA 0.469 4.996 4.527 0.001 0.000 0.352 37 F C -0.035 175.758 175.800 -0.013 0.000 1.123 37 F CA -1.192 56.643 58.000 -0.274 0.000 1.044 37 F CB 0.910 39.575 39.000 -0.559 0.000 1.135 37 F HN 0.348 nan 8.300 nan 0.000 0.461 38 L N 6.381 127.808 121.223 0.340 0.000 2.342 38 L HA 0.474 4.814 4.340 0.001 0.000 0.285 38 L C -0.209 176.908 176.870 0.412 0.000 1.095 38 L CA -0.360 54.664 54.840 0.305 0.000 0.843 38 L CB -0.042 42.163 42.059 0.243 0.000 1.201 38 L HN 0.441 nan 8.230 nan 0.000 0.445 39 V N 1.701 121.786 119.914 0.286 0.000 2.973 39 V HA 0.555 4.675 4.120 0.001 0.000 0.314 39 V C 0.364 176.542 176.094 0.140 0.000 1.066 39 V CA -0.449 62.008 62.300 0.262 0.000 1.021 39 V CB 1.695 33.644 31.823 0.209 0.000 1.076 39 V HN 0.678 nan 8.190 nan 0.000 0.462 40 D N 0.134 120.592 120.400 0.098 0.000 2.388 40 D HA 0.236 4.877 4.640 0.001 0.000 0.208 40 D C -0.190 176.125 176.300 0.025 0.000 1.035 40 D CA 0.902 54.927 54.000 0.042 0.000 0.875 40 D CB 0.491 41.297 40.800 0.009 0.000 0.984 40 D HN 0.914 nan 8.370 nan 0.000 0.508 41 D N -0.960 119.457 120.400 0.029 0.000 2.706 41 D HA 0.366 5.006 4.640 0.001 0.000 0.225 41 D C -2.111 174.190 176.300 0.002 0.000 1.241 41 D CA -0.663 53.341 54.000 0.007 0.000 0.784 41 D CB 1.441 42.241 40.800 0.001 0.000 1.521 41 D HN -0.140 nan 8.370 nan 0.000 0.461 42 L N 3.386 124.594 121.223 -0.026 0.000 2.476 42 L HA 0.749 5.089 4.340 0.001 0.000 0.269 42 L C -1.930 174.875 176.870 -0.108 0.000 0.965 42 L CA -0.546 54.263 54.840 -0.051 0.000 0.845 42 L CB 1.839 43.876 42.059 -0.037 0.000 1.259 42 L HN 0.308 nan 8.230 nan 0.000 0.403 43 V N 5.915 125.729 119.914 -0.168 0.000 2.588 43 V HA 0.568 4.688 4.120 0.001 0.000 0.304 43 V C -0.211 175.614 176.094 -0.449 0.000 1.042 43 V CA -0.436 61.690 62.300 -0.290 0.000 0.877 43 V CB 1.876 33.524 31.823 -0.293 0.000 0.996 43 V HN 0.795 nan 8.190 nan 0.000 0.425 44 M N 4.437 123.735 119.600 -0.503 0.000 2.227 44 M HA 0.557 5.038 4.480 0.001 0.000 0.335 44 M C -0.990 175.003 176.300 -0.511 0.000 1.053 44 M CA -0.272 54.682 55.300 -0.577 0.000 0.973 44 M CB 1.475 33.696 32.600 -0.631 0.000 1.623 44 M HN 0.683 nan 8.290 nan 0.000 0.434 45 H N 1.534 120.464 119.070 -0.233 0.000 2.489 45 H HA 0.456 5.012 4.556 0.000 0.000 0.343 45 H C -0.756 174.414 175.328 -0.262 0.000 1.086 45 H CA -1.043 54.867 56.048 -0.230 0.000 1.198 45 H CB 1.630 31.329 29.762 -0.105 0.000 1.490 45 H HN 0.521 nan 8.280 nan 0.000 0.504 46 R N 2.001 122.305 120.500 -0.327 0.000 2.491 46 R HA 0.385 4.725 4.340 0.001 0.000 0.283 46 R C 0.180 176.386 176.300 -0.157 0.000 1.072 46 R CA 0.063 55.849 56.100 -0.522 0.000 1.048 46 R CB 0.851 30.460 30.300 -1.151 0.000 0.983 46 R HN 0.828 nan 8.270 nan 0.000 0.450 47 G N 0.066 108.917 108.800 0.085 0.000 2.793 47 G HA2 0.561 4.521 3.960 0.001 0.000 0.248 47 G HA3 0.561 4.521 3.960 0.001 0.000 0.248 47 G C -0.646 174.449 174.900 0.324 0.000 1.198 47 G CA -0.346 44.878 45.100 0.207 0.000 0.865 47 G HN 0.834 nan 8.290 nan 0.000 0.534 48 G N -2.020 106.918 108.800 0.229 0.000 2.767 48 G HA2 0.217 4.177 3.960 0.001 0.000 0.686 48 G HA3 0.217 4.177 3.960 0.001 0.000 0.686 48 G C 0.970 175.967 174.900 0.161 0.000 1.213 48 G CA 0.277 45.493 45.100 0.194 0.000 0.803 48 G HN 2.043 nan 8.290 nan 0.000 0.603 49 V N 0.012 119.991 119.914 0.108 0.000 2.332 49 V HA 0.090 4.211 4.120 0.001 0.000 0.248 49 V C 2.966 179.122 176.094 0.104 0.000 1.055 49 V CA 2.790 65.143 62.300 0.089 0.000 1.038 49 V CB -1.274 30.580 31.823 0.051 0.000 0.651 49 V HN 2.434 nan 8.190 nan 0.000 0.450 50 A N 1.262 124.143 122.820 0.101 0.000 1.898 50 A HA 0.105 4.426 4.320 0.001 0.000 0.216 50 A C 2.426 180.096 177.584 0.144 0.000 1.181 50 A CA 1.880 53.973 52.037 0.093 0.000 0.620 50 A CB -1.541 17.494 19.000 0.059 0.000 0.819 50 A HN 0.727 nan 8.150 nan 0.000 0.442 51 G N 0.269 109.188 108.800 0.198 0.000 2.446 51 G HA2 -0.304 3.656 3.960 0.001 0.000 0.217 51 G HA3 -0.304 3.656 3.960 0.001 0.000 0.217 51 G C 1.405 176.535 174.900 0.383 0.000 1.168 51 G CA 1.160 46.457 45.100 0.329 0.000 0.771 51 G HN 0.524 nan 8.290 nan 0.000 0.551 52 N N 0.418 119.304 118.700 0.310 0.000 2.104 52 N HA -0.071 4.670 4.740 0.001 0.000 0.190 52 N C 2.316 178.021 175.510 0.325 0.000 1.024 52 N CA 1.211 54.445 53.050 0.307 0.000 0.853 52 N CB -0.368 38.246 38.487 0.211 0.000 1.008 52 N HN 0.339 nan 8.380 nan 0.000 0.424 53 M N 0.231 119.957 119.600 0.210 0.000 2.123 53 M HA -0.010 4.470 4.480 0.001 0.000 0.263 53 M C 2.253 178.642 176.300 0.148 0.000 1.069 53 M CA 1.222 56.607 55.300 0.141 0.000 1.133 53 M CB -0.280 32.351 32.600 0.052 0.000 1.356 53 M HN 0.134 nan 8.290 nan 0.000 0.415 54 A N 0.392 123.310 122.820 0.162 0.000 1.883 54 A HA -0.223 4.097 4.320 0.001 0.000 0.217 54 A C 2.010 179.685 177.584 0.151 0.000 1.186 54 A CA 1.571 53.688 52.037 0.134 0.000 0.624 54 A CB -1.121 17.966 19.000 0.145 0.000 0.822 54 A HN 0.512 nan 8.150 nan 0.000 0.444 55 F N 1.044 121.071 119.950 0.128 0.000 2.065 55 F HA -0.196 4.332 4.527 0.001 0.000 0.298 55 F C 2.547 178.373 175.800 0.044 0.000 1.112 55 F CA 1.741 59.796 58.000 0.092 0.000 1.212 55 F CB -0.546 38.575 39.000 0.202 0.000 0.975 55 F HN 0.254 nan 8.300 nan 0.000 0.476 56 A N 0.597 123.588 122.820 0.285 0.000 1.902 56 A HA -0.143 4.177 4.320 0.001 0.000 0.217 56 A C 2.282 179.847 177.584 -0.031 0.000 1.181 56 A CA 1.973 54.182 52.037 0.286 0.000 0.623 56 A CB -1.266 18.001 19.000 0.445 0.000 0.818 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 I N -0.253 120.289 120.570 -0.047 0.000 2.179 57 I HA -0.212 3.958 4.170 0.001 0.000 0.242 57 I C 2.718 178.724 176.117 -0.185 0.000 1.088 57 I CA 1.174 62.404 61.300 -0.116 0.000 1.357 57 I CB -0.706 37.248 38.000 -0.077 0.000 1.051 57 I HN 0.390 nan 8.210 nan 0.000 0.409 58 G N 0.510 109.187 108.800 -0.206 0.000 2.421 58 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 58 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 58 G C 1.729 176.416 174.900 -0.356 0.000 1.171 58 G CA 0.889 45.837 45.100 -0.254 0.000 0.775 58 G HN 0.241 nan 8.290 nan 0.000 0.543 59 V N 0.896 120.489 119.914 -0.533 0.000 2.392 59 V HA -0.085 4.036 4.120 0.001 0.000 0.249 59 V C 2.713 178.504 176.094 -0.505 0.000 1.059 59 V CA 1.297 63.241 62.300 -0.592 0.000 1.051 59 V CB -0.269 31.012 31.823 -0.904 0.000 0.658 59 V HN 0.345 nan 8.190 nan 0.000 0.455 60 L N 0.077 120.997 121.223 -0.506 0.000 2.610 60 L HA 0.216 4.557 4.340 0.001 0.000 0.232 60 L C 1.732 178.404 176.870 -0.331 0.000 1.149 60 L CA 0.874 55.355 54.840 -0.598 0.000 0.872 60 L CB -0.505 41.240 42.059 -0.524 0.000 0.992 60 L HN 0.557 nan 8.230 nan 0.000 0.447 61 G N -0.286 108.365 108.800 -0.249 0.000 2.141 61 G HA2 -0.216 3.744 3.960 0.001 0.000 0.242 61 G HA3 -0.216 3.744 3.960 0.001 0.000 0.242 61 G C 0.549 175.373 174.900 -0.127 0.000 0.982 61 G CA -0.157 44.850 45.100 -0.154 0.000 0.662 61 G HN 0.511 nan 8.290 nan 0.000 0.527 62 G N -0.632 108.082 108.800 -0.144 0.000 2.572 62 G HA2 0.503 4.463 3.960 0.001 0.000 0.261 62 G HA3 0.503 4.463 3.960 0.001 0.000 0.261 62 G C -0.126 174.722 174.900 -0.088 0.000 1.197 62 G CA -0.388 44.645 45.100 -0.111 0.000 0.870 62 G HN 0.204 nan 8.290 nan 0.000 0.548 63 E N -0.422 119.739 120.200 -0.065 0.000 2.152 63 E HA 0.346 4.697 4.350 0.001 0.000 0.285 63 E C -0.774 175.804 176.600 -0.037 0.000 1.043 63 E CA -0.254 56.118 56.400 -0.046 0.000 0.839 63 E CB 1.769 31.450 29.700 -0.033 0.000 1.069 63 E HN 0.173 nan 8.360 nan 0.000 0.399 64 V N 1.673 121.571 119.914 -0.027 0.000 2.808 64 V HA 0.694 4.814 4.120 0.001 0.000 0.308 64 V C -1.485 174.617 176.094 0.014 0.000 1.099 64 V CA -0.614 61.678 62.300 -0.013 0.000 0.920 64 V CB 1.979 33.788 31.823 -0.022 0.000 1.014 64 V HN 0.677 nan 8.190 nan 0.000 0.425 65 A N 6.088 128.923 122.820 0.026 0.000 2.318 65 A HA 0.799 5.119 4.320 0.001 0.000 0.317 65 A C -1.079 176.535 177.584 0.050 0.000 1.159 65 A CA -0.565 51.508 52.037 0.059 0.000 0.799 65 A CB 1.316 20.360 19.000 0.074 0.000 1.194 65 A HN 1.219 nan 8.150 nan 0.000 0.479 66 L N 3.746 125.010 121.223 0.069 0.000 2.290 66 L HA 0.587 4.927 4.340 0.001 0.000 0.284 66 L C -0.766 176.123 176.870 0.031 0.000 1.078 66 L CA 0.261 55.132 54.840 0.050 0.000 0.815 66 L CB 1.245 43.348 42.059 0.073 0.000 1.162 66 L HN 0.371 nan 8.230 nan 0.000 0.435 67 V N 6.043 125.951 119.914 -0.009 0.000 2.340 67 V HA 0.886 5.007 4.120 0.001 0.000 0.277 67 V C 0.369 176.433 176.094 -0.050 0.000 1.017 67 V CA 0.146 62.426 62.300 -0.034 0.000 0.820 67 V CB 0.362 32.126 31.823 -0.099 0.000 1.028 67 V HN 1.012 nan 8.190 nan 0.000 0.436 68 G N 2.723 111.492 108.800 -0.052 0.000 2.550 68 G HA2 0.758 4.719 3.960 0.001 0.000 0.293 68 G HA3 0.758 4.719 3.960 0.001 0.000 0.293 68 G C -1.456 173.384 174.900 -0.099 0.000 1.402 68 G CA -0.081 44.993 45.100 -0.043 0.000 0.784 68 G HN 0.879 nan 8.290 nan 0.000 0.482 69 A N -0.934 121.833 122.820 -0.087 0.000 2.304 69 A HA 1.010 5.330 4.320 0.001 0.000 0.323 69 A C 0.261 177.747 177.584 -0.164 0.000 1.195 69 A CA 0.408 52.380 52.037 -0.109 0.000 0.826 69 A CB 1.114 20.086 19.000 -0.046 0.000 1.184 69 A HN 2.288 nan 8.150 nan 0.000 0.496 70 A N 1.410 124.105 122.820 -0.208 0.000 2.524 70 A HA 0.949 5.270 4.320 0.001 0.000 0.289 70 A C 0.227 177.794 177.584 -0.028 0.000 1.248 70 A CA -0.163 51.771 52.037 -0.171 0.000 0.712 70 A CB 0.762 19.463 19.000 -0.499 0.000 1.312 70 A HN 1.814 nan 8.150 nan 0.000 0.441 71 G N -2.203 106.656 108.800 0.098 0.000 2.552 71 G HA2 0.577 4.537 3.960 0.001 0.000 0.318 71 G HA3 0.577 4.537 3.960 0.001 0.000 0.318 71 G C 0.936 175.954 174.900 0.197 0.000 1.240 71 G CA 0.305 45.491 45.100 0.143 0.000 1.002 71 G HN 1.576 nan 8.290 nan 0.000 0.493 72 A N -0.086 122.839 122.820 0.175 0.000 2.024 72 A HA -0.067 4.253 4.320 0.001 0.000 0.220 72 A C 1.850 179.559 177.584 0.208 0.000 1.164 72 A CA 2.171 54.314 52.037 0.175 0.000 0.643 72 A CB -0.442 18.637 19.000 0.131 0.000 0.806 72 A HN 0.660 nan 8.150 nan 0.000 0.451 73 D N -1.309 119.236 120.400 0.242 0.000 2.392 73 D HA -0.126 4.515 4.640 0.001 0.000 0.228 73 D C 1.183 177.636 176.300 0.255 0.000 1.003 73 D CA 0.169 54.293 54.000 0.207 0.000 0.917 73 D CB -0.647 40.252 40.800 0.165 0.000 0.890 73 D HN 0.428 nan 8.370 nan 0.000 0.532 74 F N 1.401 121.435 119.950 0.139 0.000 2.604 74 F HA 0.214 4.741 4.527 0.001 0.000 0.298 74 F C 2.206 178.095 175.800 0.148 0.000 1.131 74 F CA 0.345 58.433 58.000 0.147 0.000 1.457 74 F CB -0.100 38.946 39.000 0.076 0.000 1.095 74 F HN 0.054 nan 8.300 nan 0.000 0.574 75 A N 0.385 123.237 122.820 0.053 0.000 1.903 75 A HA -0.275 4.046 4.320 0.001 0.000 0.219 75 A C 2.056 179.584 177.584 -0.094 0.000 1.191 75 A CA 2.355 54.376 52.037 -0.027 0.000 0.638 75 A CB -1.025 18.000 19.000 0.042 0.000 0.823 75 A HN 0.404 nan 8.150 nan 0.000 0.451 76 D N -2.033 118.340 120.400 -0.045 0.000 2.117 76 D HA -0.132 4.508 4.640 0.001 0.000 0.198 76 D C 1.730 178.027 176.300 -0.006 0.000 0.982 76 D CA 1.281 55.270 54.000 -0.019 0.000 0.828 76 D CB -0.485 40.305 40.800 -0.015 0.000 0.967 76 D HN 0.712 nan 8.370 nan 0.000 0.464 77 Y N 1.283 121.415 120.300 -0.280 0.000 2.181 77 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 77 Y C 2.663 178.305 175.900 -0.429 0.000 1.146 77 Y CA 1.133 59.041 58.100 -0.321 0.000 1.164 77 Y CB 0.184 38.446 38.460 -0.331 0.000 0.982 77 Y HN -0.148 nan 8.280 nan 0.000 0.515 78 R N 0.610 120.635 120.500 -0.793 0.000 2.096 78 R HA -0.221 4.120 4.340 0.001 0.000 0.240 78 R C 1.589 177.858 176.300 -0.051 0.000 1.139 78 R CA 2.302 58.120 56.100 -0.469 0.000 0.952 78 R CB -0.423 29.663 30.300 -0.355 0.000 0.854 78 R HN 0.363 nan 8.270 nan 0.000 0.436 79 D N -0.048 120.347 120.400 -0.008 0.000 2.097 79 D HA -0.244 4.397 4.640 0.001 0.000 0.195 79 D C 1.548 177.934 176.300 0.144 0.000 0.989 79 D CA 1.205 55.243 54.000 0.063 0.000 0.827 79 D CB -0.681 40.156 40.800 0.062 0.000 0.966 79 D HN 0.458 nan 8.370 nan 0.000 0.456 80 W N 1.579 122.888 121.300 0.014 0.000 2.338 80 W HA -0.178 4.482 4.660 0.000 0.000 0.304 80 W C 1.697 178.293 176.519 0.128 0.000 1.212 80 W CA 0.878 58.262 57.345 0.066 0.000 1.264 80 W CB -0.424 29.072 29.460 0.061 0.000 1.142 80 W HN 0.002 nan 8.180 nan 0.000 0.512 81 L N 0.728 122.108 121.223 0.261 0.000 2.072 81 L HA -0.165 4.175 4.340 0.001 0.000 0.205 81 L C 2.672 179.549 176.870 0.012 0.000 1.079 81 L CA 1.293 56.221 54.840 0.148 0.000 0.752 81 L CB -0.815 41.423 42.059 0.297 0.000 0.906 81 L HN -0.172 nan 8.230 nan 0.000 0.436 82 K N 0.225 120.642 120.400 0.029 0.000 2.147 82 K HA -0.137 4.184 4.320 0.001 0.000 0.205 82 K C 2.140 178.708 176.600 -0.053 0.000 1.049 82 K CA 1.268 57.553 56.287 -0.004 0.000 0.936 82 K CB -0.190 32.317 32.500 0.012 0.000 0.722 82 K HN 0.275 nan 8.250 nan 0.000 0.446 83 A N 1.197 123.971 122.820 -0.076 0.000 2.067 83 A HA -0.103 4.217 4.320 0.001 0.000 0.219 83 A C 1.471 178.942 177.584 -0.189 0.000 1.158 83 A CA 1.111 53.078 52.037 -0.118 0.000 0.661 83 A CB -0.043 18.886 19.000 -0.118 0.000 0.801 83 A HN 0.100 nan 8.150 nan 0.000 0.452 84 R N -1.014 119.335 120.500 -0.251 0.000 2.426 84 R HA 0.247 4.588 4.340 0.001 0.000 0.263 84 R C 1.109 177.266 176.300 -0.239 0.000 0.961 84 R CA 0.332 56.233 56.100 -0.330 0.000 1.086 84 R CB -0.963 29.005 30.300 -0.553 0.000 1.186 84 R HN 0.795 nan 8.270 nan 0.000 0.537 85 G N 0.239 108.949 108.800 -0.150 0.000 2.159 85 G HA2 -0.266 3.694 3.960 0.001 0.000 0.256 85 G HA3 -0.266 3.694 3.960 0.001 0.000 0.256 85 G C 0.078 174.935 174.900 -0.072 0.000 0.977 85 G CA 0.164 45.201 45.100 -0.106 0.000 0.652 85 G HN 0.172 nan 8.290 nan 0.000 0.531 86 V N 1.668 121.550 119.914 -0.054 0.000 2.455 86 V HA 0.330 4.450 4.120 0.001 0.000 0.273 86 V C 0.801 176.910 176.094 0.026 0.000 1.045 86 V CA -0.803 61.496 62.300 -0.002 0.000 0.976 86 V CB 1.458 33.306 31.823 0.043 0.000 0.993 86 V HN 0.441 nan 8.190 nan 0.000 0.475 87 N N 3.977 122.697 118.700 0.034 0.000 2.431 87 N HA 0.057 4.797 4.740 0.001 0.000 0.265 87 N C 0.243 175.799 175.510 0.075 0.000 1.184 87 N CA -0.048 53.031 53.050 0.049 0.000 0.943 87 N CB 0.976 39.500 38.487 0.062 0.000 1.080 87 N HN 0.737 nan 8.380 nan 0.000 0.477 88 C N 2.246 121.587 119.300 0.069 0.000 3.000 88 C HA 0.211 4.672 4.460 0.001 0.000 0.286 88 C C 1.317 176.321 174.990 0.023 0.000 1.343 88 C CA -0.615 58.463 59.018 0.100 0.000 1.742 88 C CB -0.635 27.224 27.740 0.198 0.000 2.200 88 C HN 0.661 nan 8.230 nan 0.000 0.621 89 D N 1.230 121.575 120.400 -0.091 0.000 2.221 89 D HA -0.125 4.515 4.640 0.001 0.000 0.204 89 D C 0.999 177.044 176.300 -0.426 0.000 0.982 89 D CA 1.523 55.338 54.000 -0.308 0.000 0.857 89 D CB -0.168 40.317 40.800 -0.525 0.000 0.934 89 D HN 0.636 nan 8.370 nan 0.000 0.475 90 H N -1.202 117.874 119.070 0.010 0.000 2.528 90 H HA 0.284 4.840 4.556 0.001 0.000 0.282 90 H C -0.222 175.086 175.328 -0.033 0.000 1.097 90 H CA -0.379 55.664 56.048 -0.009 0.000 1.121 90 H CB 0.538 30.290 29.762 -0.015 0.000 1.590 90 H HN -0.166 nan 8.280 nan 0.000 0.553 91 V N 2.371 122.289 119.914 0.007 0.000 2.479 91 V HA -0.042 4.078 4.120 0.001 0.000 0.281 91 V C 0.462 176.514 176.094 -0.071 0.000 1.031 91 V CA -0.232 62.013 62.300 -0.092 0.000 1.038 91 V CB 0.706 32.391 31.823 -0.230 0.000 0.981 91 V HN 0.390 nan 8.190 nan 0.000 0.478 92 L N 6.827 128.011 121.223 -0.064 0.000 2.361 92 L HA 0.347 4.687 4.340 0.001 0.000 0.278 92 L C -0.320 176.512 176.870 -0.064 0.000 1.113 92 L CA -0.131 54.687 54.840 -0.037 0.000 0.849 92 L CB 0.285 42.336 42.059 -0.013 0.000 1.155 92 L HN 0.447 nan 8.230 nan 0.000 0.452 93 I N 4.647 125.201 120.570 -0.026 0.000 2.312 93 I HA 0.146 4.316 4.170 0.001 0.000 0.290 93 I C 0.594 176.712 176.117 0.001 0.000 1.008 93 I CA 0.018 61.315 61.300 -0.007 0.000 1.226 93 I CB 1.142 39.166 38.000 0.040 0.000 1.371 93 I HN 0.587 nan 8.210 nan 0.000 0.468 94 S N 4.918 120.616 115.700 -0.003 0.000 2.560 94 S HA 0.047 4.517 4.470 0.001 0.000 0.284 94 S C 1.299 175.898 174.600 -0.002 0.000 1.327 94 S CA -0.199 57.996 58.200 -0.009 0.000 1.055 94 S CB 0.662 63.851 63.200 -0.019 0.000 0.868 94 S HN 0.492 nan 8.310 nan 0.000 0.506 95 E N 2.322 122.516 120.200 -0.009 0.000 2.208 95 E HA -0.045 4.305 4.350 0.001 0.000 0.193 95 E C 1.823 178.408 176.600 -0.026 0.000 0.988 95 E CA 1.561 57.956 56.400 -0.008 0.000 0.828 95 E CB -0.149 29.547 29.700 -0.007 0.000 0.763 95 E HN 0.910 nan 8.360 nan 0.000 0.478 96 T N -3.028 111.500 114.554 -0.044 0.000 2.989 96 T HA 0.460 4.811 4.350 0.001 0.000 0.250 96 T C 0.807 175.428 174.700 -0.132 0.000 0.981 96 T CA 0.152 62.210 62.100 -0.071 0.000 0.980 96 T CB 0.378 69.218 68.868 -0.047 0.000 1.133 96 T HN 0.091 nan 8.240 nan 0.000 0.489 97 A N 1.792 124.549 122.820 -0.105 0.000 2.306 97 A HA 0.682 5.003 4.320 0.001 0.000 0.330 97 A C -0.407 177.124 177.584 -0.089 0.000 1.146 97 A CA -0.770 51.209 52.037 -0.096 0.000 0.827 97 A CB 0.472 19.449 19.000 -0.039 0.000 1.178 97 A HN 0.466 nan 8.150 nan 0.000 0.490 98 H N 0.362 119.578 119.070 0.245 0.000 2.546 98 H HA 0.227 4.784 4.556 0.000 0.000 0.365 98 H C 0.410 175.894 175.328 0.259 0.000 1.220 98 H CA 0.158 56.346 56.048 0.233 0.000 1.386 98 H CB 0.379 30.246 29.762 0.176 0.000 1.510 98 H HN 0.650 nan 8.280 nan 0.000 0.591 99 T N 1.244 116.013 114.554 0.358 0.000 2.933 99 T HA 0.174 4.524 4.350 0.001 0.000 0.306 99 T C 0.693 175.575 174.700 0.304 0.000 1.045 99 T CA -0.119 62.146 62.100 0.275 0.000 1.143 99 T CB 0.146 69.212 68.868 0.330 0.000 1.003 99 T HN 0.657 nan 8.240 nan 0.000 0.540 100 A N 3.750 126.673 122.820 0.173 0.000 2.561 100 A HA 0.315 4.636 4.320 0.001 0.000 0.234 100 A C 0.642 178.390 177.584 0.273 0.000 1.055 100 A CA 0.224 52.326 52.037 0.108 0.000 0.756 100 A CB 0.052 19.120 19.000 0.113 0.000 0.986 100 A HN 0.842 nan 8.150 nan 0.000 0.505 101 R N 1.394 122.049 120.500 0.259 0.000 2.564 101 R HA 0.497 4.837 4.340 0.001 0.000 0.284 101 R C -1.996 174.547 176.300 0.406 0.000 1.031 101 R CA -0.573 55.705 56.100 0.297 0.000 0.904 101 R CB 1.176 31.543 30.300 0.112 0.000 1.199 101 R HN 0.716 nan 8.270 nan 0.000 0.443 102 F N 3.230 123.382 119.950 0.336 0.000 2.388 102 F HA 0.468 4.996 4.527 0.000 0.000 0.358 102 F C -1.091 174.839 175.800 0.217 0.000 1.122 102 F CA -0.133 58.074 58.000 0.345 0.000 1.056 102 F CB 1.852 41.047 39.000 0.324 0.000 1.155 102 F HN 0.317 nan 8.300 nan 0.000 0.461 103 T N 6.074 120.388 114.554 -0.401 0.000 2.792 103 T HA 0.471 4.821 4.350 0.001 0.000 0.280 103 T C -1.380 172.965 174.700 -0.593 0.000 0.990 103 T CA -0.522 61.350 62.100 -0.379 0.000 0.960 103 T CB 0.942 69.696 68.868 -0.189 0.000 0.939 103 T HN 0.744 nan 8.240 nan 0.000 0.439 104 C N 3.503 122.522 119.300 -0.468 0.000 2.608 104 C HA 0.710 5.170 4.460 0.001 0.000 0.325 104 C C -0.328 174.609 174.990 -0.087 0.000 1.147 104 C CA -0.292 58.528 59.018 -0.329 0.000 1.359 104 C CB 0.537 28.050 27.740 -0.377 0.000 1.912 104 C HN 0.953 nan 8.230 nan 0.000 0.466 105 T N 4.569 119.120 114.554 -0.006 0.000 2.797 105 T HA 0.573 4.923 4.350 0.001 0.000 0.279 105 T C -0.261 174.590 174.700 0.253 0.000 0.991 105 T CA -0.136 62.035 62.100 0.119 0.000 0.979 105 T CB 1.472 70.418 68.868 0.130 0.000 0.943 105 T HN 0.737 nan 8.240 nan 0.000 0.444 106 T N 3.460 118.113 114.554 0.166 0.000 2.829 106 T HA 0.506 4.856 4.350 0.001 0.000 0.280 106 T C -0.173 174.433 174.700 -0.156 0.000 0.999 106 T CA -0.956 61.183 62.100 0.065 0.000 0.983 106 T CB 1.353 70.251 68.868 0.049 0.000 0.968 106 T HN 0.761 nan 8.240 nan 0.000 0.446 107 D N 1.207 121.319 120.400 -0.480 0.000 2.529 107 D HA 0.202 4.842 4.640 0.001 0.000 0.273 107 D C 1.382 177.497 176.300 -0.307 0.000 1.197 107 D CA -0.889 52.755 54.000 -0.592 0.000 1.070 107 D CB 0.275 40.382 40.800 -1.155 0.000 1.134 107 D HN 0.189 nan 8.370 nan 0.000 0.590 108 V N -0.181 119.562 119.914 -0.285 0.000 2.759 108 V HA -0.131 3.989 4.120 0.001 0.000 0.256 108 V C 0.568 176.583 176.094 -0.131 0.000 1.080 108 V CA 1.757 63.944 62.300 -0.188 0.000 1.101 108 V CB -0.540 31.169 31.823 -0.189 0.000 0.698 108 V HN 0.431 nan 8.190 nan 0.000 0.477 109 D N -0.293 120.026 120.400 -0.135 0.000 2.342 109 D HA 0.158 4.798 4.640 0.001 0.000 0.221 109 D C 1.128 177.392 176.300 -0.060 0.000 1.101 109 D CA 0.081 54.034 54.000 -0.079 0.000 0.837 109 D CB 0.560 41.326 40.800 -0.056 0.000 0.938 109 D HN 0.228 nan 8.370 nan 0.000 0.508 110 M N -1.280 118.273 119.600 -0.079 0.000 2.899 110 M HA -0.179 4.301 4.480 0.001 0.000 0.195 110 M C 0.268 176.568 176.300 0.000 0.000 0.603 110 M CA 0.145 55.423 55.300 -0.036 0.000 0.712 110 M CB -2.699 29.894 32.600 -0.010 0.000 2.569 110 M HN 0.085 nan 8.290 nan 0.000 0.406 111 A N 1.182 123.994 122.820 -0.013 0.000 2.425 111 A HA 0.461 4.781 4.320 0.001 0.000 0.242 111 A C 0.603 178.323 177.584 0.227 0.000 1.077 111 A CA 0.352 52.453 52.037 0.106 0.000 0.781 111 A CB 0.472 19.575 19.000 0.172 0.000 1.020 111 A HN 0.519 nan 8.150 nan 0.000 0.494 112 Q N 0.084 120.048 119.800 0.273 0.000 2.359 112 Q HA 0.629 4.970 4.340 0.001 0.000 0.274 112 Q C -1.586 174.485 176.000 0.118 0.000 1.074 112 Q CA -0.331 55.628 55.803 0.260 0.000 0.810 112 Q CB 2.518 31.354 28.738 0.164 0.000 1.342 112 Q HN 0.688 nan 8.270 nan 0.000 0.427 113 I N 1.542 122.114 120.570 0.005 0.000 2.439 113 I HA 0.705 4.875 4.170 0.001 0.000 0.285 113 I C -0.827 175.237 176.117 -0.088 0.000 1.021 113 I CA -0.575 60.638 61.300 -0.146 0.000 1.091 113 I CB 1.815 39.562 38.000 -0.422 0.000 1.242 113 I HN 0.605 nan 8.210 nan 0.000 0.439 114 A N 4.298 127.093 122.820 -0.041 0.000 2.454 114 A HA 0.921 5.242 4.320 0.001 0.000 0.302 114 A C -0.605 176.976 177.584 -0.005 0.000 1.079 114 A CA -0.564 51.433 52.037 -0.067 0.000 0.731 114 A CB 1.890 20.912 19.000 0.036 0.000 1.299 114 A HN 0.647 nan 8.150 nan 0.000 0.413 115 S N 0.037 115.718 115.700 -0.030 0.000 2.526 115 S HA 0.786 5.257 4.470 0.001 0.000 0.293 115 S C -1.105 173.648 174.600 0.254 0.000 1.092 115 S CA -0.476 57.775 58.200 0.085 0.000 0.980 115 S CB 1.395 64.607 63.200 0.021 0.000 1.048 115 S HN 1.183 nan 8.310 nan 0.000 0.483 116 F N 3.055 123.105 119.950 0.167 0.000 2.449 116 F HA 0.581 5.108 4.527 0.001 0.000 0.342 116 F C -1.402 174.522 175.800 0.206 0.000 1.127 116 F CA -1.437 56.702 58.000 0.232 0.000 0.975 116 F CB 1.366 40.505 39.000 0.232 0.000 1.146 116 F HN 0.787 nan 8.300 nan 0.000 0.444 117 Y N 9.577 129.498 120.300 -0.632 0.000 2.417 117 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 117 Y C -2.201 173.137 175.900 -0.937 0.000 0.961 117 Y CA -2.939 54.825 58.100 -0.561 0.000 1.215 117 Y CB 1.341 39.648 38.460 -0.256 0.000 1.120 117 Y HN 0.454 nan 8.280 nan 0.000 0.499 118 P HA 0.044 nan 4.420 nan 0.000 0.217 118 P C 1.068 177.897 177.300 -0.783 0.000 1.151 118 P CA 1.942 64.523 63.100 -0.866 0.000 0.828 118 P CB 0.226 31.694 31.700 -0.387 0.000 0.788 119 G N 0.409 108.424 108.800 -1.308 0.000 2.651 119 G HA2 -0.381 3.579 3.960 0.001 0.000 0.315 119 G HA3 -0.381 3.579 3.960 0.001 0.000 0.315 119 G C 1.301 175.991 174.900 -0.350 0.000 1.258 119 G CA 0.778 45.283 45.100 -0.990 0.000 1.002 119 G HN 0.436 nan 8.290 nan 0.000 0.551 120 A N -0.569 122.152 122.820 -0.165 0.000 2.209 120 A HA 0.357 4.677 4.320 0.001 0.000 0.212 120 A C 2.380 179.920 177.584 -0.073 0.000 1.158 120 A CA 2.000 53.986 52.037 -0.084 0.000 0.742 120 A CB -0.317 18.663 19.000 -0.033 0.000 0.790 120 A HN 0.844 nan 8.150 nan 0.000 0.472 121 M N 0.533 120.085 119.600 -0.081 0.000 2.106 121 M HA -0.214 4.266 4.480 0.001 0.000 0.259 121 M C 2.325 178.613 176.300 -0.020 0.000 1.068 121 M CA 2.160 57.444 55.300 -0.025 0.000 1.100 121 M CB -0.173 32.442 32.600 0.025 0.000 1.351 121 M HN 0.610 nan 8.290 nan 0.000 0.404 122 S N -0.716 114.961 115.700 -0.040 0.000 2.507 122 S HA -0.117 4.353 4.470 0.001 0.000 0.235 122 S C 1.246 175.829 174.600 -0.028 0.000 0.988 122 S CA 1.093 59.277 58.200 -0.027 0.000 0.944 122 S CB -0.620 62.561 63.200 -0.032 0.000 0.762 122 S HN 0.617 nan 8.310 nan 0.000 0.526 123 E N 1.066 121.247 120.200 -0.031 0.000 2.482 123 E HA 0.162 4.512 4.350 0.001 0.000 0.196 123 E C 2.048 178.642 176.600 -0.010 0.000 1.047 123 E CA 0.447 56.833 56.400 -0.023 0.000 0.869 123 E CB -0.246 29.439 29.700 -0.026 0.000 0.836 123 E HN 0.763 nan 8.360 nan 0.000 0.520 124 A N 2.078 124.896 122.820 -0.004 0.000 2.070 124 A HA -0.217 4.103 4.320 0.001 0.000 0.220 124 A C 2.091 179.661 177.584 -0.024 0.000 1.159 124 A CA 1.179 53.232 52.037 0.028 0.000 0.656 124 A CB -0.545 18.490 19.000 0.059 0.000 0.800 124 A HN 0.260 nan 8.150 nan 0.000 0.453 125 R N -0.504 119.958 120.500 -0.064 0.000 2.293 125 R HA -0.033 4.307 4.340 0.001 0.000 0.219 125 R C 0.430 176.704 176.300 -0.044 0.000 1.091 125 R CA 1.458 57.501 56.100 -0.095 0.000 1.004 125 R CB -0.442 29.819 30.300 -0.066 0.000 0.865 125 R HN 0.362 nan 8.270 nan 0.000 0.469 126 N N 0.764 119.459 118.700 -0.008 0.000 2.280 126 N HA 0.152 4.892 4.740 0.001 0.000 0.192 126 N C 0.129 175.662 175.510 0.039 0.000 1.109 126 N CA 0.150 53.206 53.050 0.010 0.000 0.855 126 N CB 0.424 38.914 38.487 0.005 0.000 0.974 126 N HN 0.219 nan 8.380 nan 0.000 0.482 127 I N 1.500 122.118 120.570 0.079 0.000 2.496 127 I HA 0.011 4.182 4.170 0.001 0.000 0.285 127 I C 0.201 176.392 176.117 0.124 0.000 1.080 127 I CA 0.124 61.497 61.300 0.122 0.000 1.404 127 I CB 0.503 38.623 38.000 0.199 0.000 1.403 127 I HN -0.314 nan 8.210 nan 0.000 0.539 128 K N 6.648 127.094 120.400 0.077 0.000 2.293 128 K HA 0.343 4.663 4.320 0.001 0.000 0.267 128 K C 0.574 177.187 176.600 0.021 0.000 1.010 128 K CA -0.488 55.833 56.287 0.057 0.000 0.875 128 K CB 1.623 34.146 32.500 0.038 0.000 1.106 128 K HN 0.555 nan 8.250 nan 0.000 0.450 129 L N 1.979 123.209 121.223 0.012 0.000 2.265 129 L HA -0.213 4.127 4.340 0.001 0.000 0.215 129 L C 2.234 179.073 176.870 -0.052 0.000 1.117 129 L CA 1.063 55.872 54.840 -0.051 0.000 0.782 129 L CB -0.359 41.670 42.059 -0.049 0.000 0.914 129 L HN 0.821 nan 8.230 nan 0.000 0.441 130 A N -0.014 122.795 122.820 -0.018 0.000 1.978 130 A HA -0.236 4.084 4.320 0.001 0.000 0.220 130 A C 1.864 179.434 177.584 -0.022 0.000 1.170 130 A CA 1.951 53.979 52.037 -0.014 0.000 0.636 130 A CB -0.398 18.604 19.000 0.004 0.000 0.810 130 A HN 0.356 nan 8.150 nan 0.000 0.448 131 D N -0.241 120.148 120.400 -0.019 0.000 2.144 131 D HA -0.089 4.552 4.640 0.001 0.000 0.200 131 D C 2.064 178.317 176.300 -0.079 0.000 0.978 131 D CA 1.390 55.390 54.000 0.000 0.000 0.833 131 D CB -0.420 40.414 40.800 0.056 0.000 0.961 131 D HN 0.267 nan 8.370 nan 0.000 0.470 132 V N 0.703 120.463 119.914 -0.257 0.000 2.295 132 V HA -0.195 3.925 4.120 0.001 0.000 0.246 132 V C 2.679 178.639 176.094 -0.223 0.000 1.049 132 V CA 1.015 63.003 62.300 -0.520 0.000 1.024 132 V CB -0.592 30.948 31.823 -0.472 0.000 0.648 132 V HN 0.056 nan 8.190 nan 0.000 0.447 133 V N 0.091 119.932 119.914 -0.122 0.000 2.407 133 V HA -0.244 3.876 4.120 0.001 0.000 0.248 133 V C 2.582 178.659 176.094 -0.028 0.000 1.055 133 V CA 2.306 64.571 62.300 -0.059 0.000 1.049 133 V CB -0.701 31.102 31.823 -0.034 0.000 0.662 133 V HN 0.558 nan 8.190 nan 0.000 0.455 134 S N 0.140 115.830 115.700 -0.017 0.000 2.368 134 S HA -0.153 4.317 4.470 0.001 0.000 0.225 134 S C 2.182 176.798 174.600 0.026 0.000 1.030 134 S CA 1.485 59.691 58.200 0.010 0.000 0.999 134 S CB -0.416 62.797 63.200 0.021 0.000 0.844 134 S HN 0.665 nan 8.310 nan 0.000 0.459 135 A N 1.480 124.328 122.820 0.046 0.000 1.874 135 A HA 0.126 4.446 4.320 0.001 0.000 0.214 135 A C 1.967 179.591 177.584 0.068 0.000 1.189 135 A CA 1.308 53.404 52.037 0.098 0.000 0.615 135 A CB -0.451 18.708 19.000 0.264 0.000 0.830 135 A HN 0.643 nan 8.150 nan 0.000 0.443 136 I N -4.904 115.688 120.570 0.036 0.000 4.154 136 I HA 0.560 4.730 4.170 0.001 0.000 0.334 136 I C 0.802 176.920 176.117 0.003 0.000 1.371 136 I CA 0.117 61.433 61.300 0.026 0.000 1.110 136 I CB 0.077 38.100 38.000 0.038 0.000 1.085 136 I HN 0.497 nan 8.210 nan 0.000 0.398 137 G N 2.254 111.050 108.800 -0.006 0.000 2.760 137 G HA2 -0.204 3.756 3.960 0.001 0.000 0.246 137 G HA3 -0.204 3.756 3.960 0.001 0.000 0.246 137 G C -0.644 174.246 174.900 -0.017 0.000 1.359 137 G CA -0.633 44.462 45.100 -0.008 0.000 0.861 137 G HN 0.386 nan 8.290 nan 0.000 0.541 138 K N 1.558 121.953 120.400 -0.009 0.000 2.402 138 K HA 0.262 4.582 4.320 0.001 0.000 0.285 138 K C -1.968 174.629 176.600 -0.004 0.000 1.054 138 K CA -0.729 55.555 56.287 -0.006 0.000 1.001 138 K CB 0.405 32.908 32.500 0.005 0.000 0.946 138 K HN 0.248 nan 8.250 nan 0.000 0.473 139 P HA -0.073 nan 4.420 nan 0.000 0.267 139 P C 0.563 177.873 177.300 0.017 0.000 1.200 139 P CA 0.009 63.109 63.100 -0.001 0.000 0.772 139 P CB 0.624 32.321 31.700 -0.006 0.000 0.855 140 E N 1.045 121.255 120.200 0.017 0.000 2.153 140 E HA -0.113 4.238 4.350 0.001 0.000 0.194 140 E C -0.022 176.612 176.600 0.056 0.000 0.988 140 E CA 0.818 57.234 56.400 0.027 0.000 0.811 140 E CB 0.071 29.782 29.700 0.017 0.000 0.746 140 E HN 0.184 nan 8.360 nan 0.000 0.466 141 L N -0.157 121.104 121.223 0.062 0.000 2.505 141 L HA 0.316 4.656 4.340 0.001 0.000 0.259 141 L C -1.720 175.204 176.870 0.091 0.000 0.952 141 L CA -0.783 54.120 54.840 0.106 0.000 0.840 141 L CB 2.361 44.499 42.059 0.133 0.000 1.358 141 L HN -0.269 nan 8.230 nan 0.000 0.409 142 V N 5.595 125.590 119.914 0.135 0.000 2.357 142 V HA 0.474 4.595 4.120 0.001 0.000 0.284 142 V C 0.199 176.387 176.094 0.158 0.000 1.018 142 V CA -0.478 61.887 62.300 0.108 0.000 0.841 142 V CB 1.287 33.163 31.823 0.088 0.000 0.991 142 V HN 0.574 nan 8.190 nan 0.000 0.437 143 I N 5.679 126.308 120.570 0.097 0.000 2.396 143 I HA 0.243 4.413 4.170 0.001 0.000 0.289 143 I C 0.028 176.203 176.117 0.097 0.000 1.056 143 I CA -0.224 61.141 61.300 0.108 0.000 1.365 143 I CB 0.887 38.906 38.000 0.032 0.000 1.407 143 I HN 0.412 nan 8.210 nan 0.000 0.509 144 I N 6.792 127.453 120.570 0.152 0.000 2.206 144 I HA 0.199 4.369 4.170 0.001 0.000 0.292 144 I C 1.074 177.247 176.117 0.093 0.000 1.156 144 I CA 0.115 61.485 61.300 0.115 0.000 1.356 144 I CB -0.651 37.413 38.000 0.107 0.000 1.494 144 I HN 0.568 nan 8.210 nan 0.000 0.601 145 G N 3.408 112.250 108.800 0.070 0.000 2.569 145 G HA2 0.422 4.383 3.960 0.001 0.000 0.249 145 G HA3 0.422 4.383 3.960 0.001 0.000 0.249 145 G C 0.350 175.281 174.900 0.051 0.000 1.216 145 G CA -0.394 44.738 45.100 0.052 0.000 0.845 145 G HN 0.705 nan 8.290 nan 0.000 0.568 146 A N 1.080 123.924 122.820 0.040 0.000 2.584 146 A HA 0.383 4.703 4.320 0.001 0.000 0.239 146 A C 0.630 178.238 177.584 0.041 0.000 1.043 146 A CA 0.451 52.507 52.037 0.031 0.000 0.756 146 A CB -0.037 18.974 19.000 0.020 0.000 0.963 146 A HN 0.799 nan 8.150 nan 0.000 0.511 147 N N -0.014 118.709 118.700 0.038 0.000 3.277 147 N HA 0.195 4.935 4.740 0.001 0.000 0.278 147 N C -1.443 174.094 175.510 0.046 0.000 1.544 147 N CA -0.479 52.602 53.050 0.051 0.000 0.869 147 N CB 1.110 39.634 38.487 0.063 0.000 1.584 147 N HN 0.715 nan 8.380 nan 0.000 0.564 148 D N 0.891 121.320 120.400 0.048 0.000 2.662 148 D HA -0.012 4.629 4.640 0.001 0.000 0.233 148 D C -1.481 174.844 176.300 0.041 0.000 1.129 148 D CA -0.430 53.595 54.000 0.041 0.000 0.851 148 D CB 0.837 41.648 40.800 0.018 0.000 1.152 148 D HN 0.210 nan 8.370 nan 0.000 0.507 149 P HA -0.210 nan 4.420 nan 0.000 0.216 149 P C 1.032 178.467 177.300 0.225 0.000 1.157 149 P CA 1.164 64.347 63.100 0.137 0.000 0.880 149 P CB 0.096 31.895 31.700 0.164 0.000 0.791 150 E N -0.682 119.606 120.200 0.147 0.000 2.110 150 E HA -0.188 4.162 4.350 0.001 0.000 0.193 150 E C 1.954 178.580 176.600 0.043 0.000 0.988 150 E CA 1.112 57.587 56.400 0.124 0.000 0.804 150 E CB -0.461 29.255 29.700 0.026 0.000 0.745 150 E HN 0.071 nan 8.360 nan 0.000 0.458 151 A N 0.680 123.464 122.820 -0.061 0.000 1.933 151 A HA -0.191 4.129 4.320 0.001 0.000 0.218 151 A C 2.138 179.523 177.584 -0.332 0.000 1.175 151 A CA 1.488 53.358 52.037 -0.279 0.000 0.628 151 A CB -0.439 18.416 19.000 -0.240 0.000 0.814 151 A HN 0.263 nan 8.150 nan 0.000 0.444 152 M N -1.849 117.678 119.600 -0.122 0.000 2.086 152 M HA -0.107 4.374 4.480 0.001 0.000 0.261 152 M C 2.015 178.191 176.300 -0.207 0.000 1.067 152 M CA 1.628 56.844 55.300 -0.139 0.000 1.116 152 M CB -0.539 31.943 32.600 -0.196 0.000 1.348 152 M HN 0.453 nan 8.290 nan 0.000 0.407 153 F N 0.622 120.526 119.950 -0.077 0.000 2.102 153 F HA -0.191 4.337 4.527 0.000 0.000 0.298 153 F C 2.169 177.911 175.800 -0.097 0.000 1.105 153 F CA 1.359 59.313 58.000 -0.075 0.000 1.239 153 F CB -0.737 38.229 39.000 -0.058 0.000 0.991 153 F HN 0.022 nan 8.300 nan 0.000 0.474 154 L N -1.056 120.193 121.223 0.043 0.000 2.046 154 L HA -0.245 4.095 4.340 0.001 0.000 0.208 154 L C 2.373 179.236 176.870 -0.013 0.000 1.077 154 L CA 1.587 56.412 54.840 -0.026 0.000 0.747 154 L CB -0.903 41.101 42.059 -0.092 0.000 0.896 154 L HN 0.245 nan 8.230 nan 0.000 0.432 155 H N -1.267 117.781 119.070 -0.036 0.000 2.353 155 H HA -0.137 4.419 4.556 0.001 0.000 0.300 155 H C 2.301 177.533 175.328 -0.159 0.000 1.090 155 H CA 1.445 57.449 56.048 -0.075 0.000 1.327 155 H CB 0.026 29.749 29.762 -0.064 0.000 1.383 155 H HN 0.277 nan 8.280 nan 0.000 0.508 156 T N 0.536 115.019 114.554 -0.118 0.000 2.737 156 T HA -0.140 4.210 4.350 0.001 0.000 0.265 156 T C 1.729 176.246 174.700 -0.306 0.000 1.038 156 T CA 1.428 63.274 62.100 -0.423 0.000 1.144 156 T CB -0.179 68.411 68.868 -0.464 0.000 0.866 156 T HN 0.452 nan 8.240 nan 0.000 0.434 157 E N 0.845 120.980 120.200 -0.108 0.000 2.085 157 E HA -0.184 4.166 4.350 0.001 0.000 0.194 157 E C 2.287 178.875 176.600 -0.021 0.000 0.994 157 E CA 1.146 57.525 56.400 -0.034 0.000 0.801 157 E CB -0.099 29.612 29.700 0.019 0.000 0.743 157 E HN 0.564 nan 8.360 nan 0.000 0.453 158 E N 0.073 120.267 120.200 -0.009 0.000 2.106 158 E HA -0.173 4.177 4.350 0.001 0.000 0.192 158 E C 2.010 178.615 176.600 0.009 0.000 0.984 158 E CA 0.954 57.362 56.400 0.013 0.000 0.806 158 E CB 0.003 29.728 29.700 0.043 0.000 0.750 158 E HN 0.264 nan 8.360 nan 0.000 0.458 159 C N 0.622 119.911 119.300 -0.020 0.000 2.401 159 C HA -0.127 4.333 4.460 0.001 0.000 0.276 159 C C 2.626 177.662 174.990 0.076 0.000 1.233 159 C CA 0.842 59.876 59.018 0.026 0.000 1.753 159 C CB -1.018 26.724 27.740 0.003 0.000 2.029 159 C HN 0.452 nan 8.230 nan 0.000 0.478 160 R N 0.851 121.377 120.500 0.045 0.000 2.073 160 R HA -0.147 4.194 4.340 0.001 0.000 0.234 160 R C 2.227 178.566 176.300 0.064 0.000 1.134 160 R CA 1.586 57.741 56.100 0.090 0.000 0.952 160 R CB -0.416 29.932 30.300 0.081 0.000 0.850 160 R HN 0.364 nan 8.270 nan 0.000 0.433 161 K N 1.437 121.861 120.400 0.041 0.000 2.103 161 K HA -0.105 4.215 4.320 0.001 0.000 0.207 161 K C 1.663 178.284 176.600 0.034 0.000 1.048 161 K CA 1.502 57.809 56.287 0.034 0.000 0.930 161 K CB -0.179 32.337 32.500 0.026 0.000 0.716 161 K HN 0.166 nan 8.250 nan 0.000 0.444 162 L N -1.125 120.119 121.223 0.036 0.000 2.567 162 L HA 0.268 4.608 4.340 0.001 0.000 0.225 162 L C 0.934 177.828 176.870 0.040 0.000 1.119 162 L CA 0.221 55.080 54.840 0.032 0.000 0.871 162 L CB -0.056 42.017 42.059 0.023 0.000 1.036 162 L HN 0.477 nan 8.230 nan 0.000 0.459 163 G N 1.297 110.131 108.800 0.057 0.000 2.225 163 G HA2 -0.252 3.708 3.960 0.001 0.000 0.264 163 G HA3 -0.252 3.708 3.960 0.001 0.000 0.264 163 G C -0.072 174.871 174.900 0.071 0.000 1.060 163 G CA -0.195 44.942 45.100 0.062 0.000 0.833 163 G HN 0.216 nan 8.290 nan 0.000 0.498 164 L N 0.178 121.461 121.223 0.100 0.000 2.289 164 L HA 0.717 5.057 4.340 0.001 0.000 0.285 164 L C 1.036 178.014 176.870 0.180 0.000 1.049 164 L CA -0.610 54.296 54.840 0.111 0.000 0.804 164 L CB 1.666 43.782 42.059 0.096 0.000 1.195 164 L HN 0.331 nan 8.230 nan 0.000 0.428 165 A N 3.817 126.712 122.820 0.125 0.000 2.488 165 A HA 0.496 4.817 4.320 0.001 0.000 0.249 165 A C -0.599 177.105 177.584 0.201 0.000 1.083 165 A CA 0.013 52.107 52.037 0.095 0.000 0.768 165 A CB -0.151 18.870 19.000 0.035 0.000 1.017 165 A HN 0.583 nan 8.150 nan 0.000 0.496 166 F N 0.321 120.329 119.950 0.096 0.000 2.588 166 F HA 0.790 5.317 4.527 0.000 0.000 0.314 166 F C -0.110 175.811 175.800 0.201 0.000 1.069 166 F CA -1.126 56.950 58.000 0.126 0.000 0.931 166 F CB 1.655 40.710 39.000 0.092 0.000 1.260 166 F HN 0.637 nan 8.300 nan 0.000 0.465 167 A N 2.255 125.324 122.820 0.415 0.000 2.258 167 A HA 0.781 5.102 4.320 0.001 0.000 0.316 167 A C -0.330 177.533 177.584 0.465 0.000 1.279 167 A CA -0.456 51.840 52.037 0.432 0.000 0.876 167 A CB 0.058 19.348 19.000 0.484 0.000 1.170 167 A HN 1.431 nan 8.150 nan 0.000 0.520 168 A N 2.747 125.821 122.820 0.422 0.000 2.396 168 A HA 0.469 4.790 4.320 0.001 0.000 0.279 168 A C -0.176 177.609 177.584 0.334 0.000 1.165 168 A CA -0.132 52.129 52.037 0.373 0.000 0.824 168 A CB -0.031 19.174 19.000 0.342 0.000 1.100 168 A HN 0.650 nan 8.150 nan 0.000 0.516 169 D N 4.000 124.553 120.400 0.255 0.000 2.736 169 D HA 0.427 5.067 4.640 0.001 0.000 0.293 169 D C -0.877 175.505 176.300 0.137 0.000 1.241 169 D CA -0.673 53.451 54.000 0.207 0.000 0.965 169 D CB 1.216 42.100 40.800 0.141 0.000 0.992 169 D HN 0.369 nan 8.370 nan 0.000 0.510 170 P HA -0.018 nan 4.420 nan 0.000 0.245 170 P C 1.707 179.057 177.300 0.084 0.000 1.212 170 P CA 0.669 63.827 63.100 0.095 0.000 0.774 170 P CB 0.268 32.038 31.700 0.116 0.000 0.999 171 S N -0.846 114.914 115.700 0.100 0.000 2.490 171 S HA -0.338 4.132 4.470 0.001 0.000 0.243 171 S C 2.708 177.351 174.600 0.072 0.000 1.052 171 S CA 2.623 60.879 58.200 0.093 0.000 1.254 171 S CB -1.046 62.206 63.200 0.088 0.000 1.191 171 S HN 0.609 nan 8.310 nan 0.000 0.422 172 Q N 0.369 120.199 119.800 0.051 0.000 2.297 172 Q HA -0.140 4.200 4.340 0.001 0.000 0.208 172 Q C 1.728 177.748 176.000 0.033 0.000 0.981 172 Q CA 1.637 57.459 55.803 0.032 0.000 0.876 172 Q CB -0.648 28.094 28.738 0.007 0.000 0.921 172 Q HN 0.671 nan 8.270 nan 0.000 0.446 173 Q N -1.164 118.660 119.800 0.039 0.000 2.281 173 Q HA 0.308 4.648 4.340 0.001 0.000 0.215 173 Q C 2.063 178.093 176.000 0.050 0.000 0.867 173 Q CA 0.039 55.867 55.803 0.042 0.000 0.940 173 Q CB 0.458 29.216 28.738 0.035 0.000 1.111 173 Q HN 0.645 nan 8.270 nan 0.000 0.513 174 L N 0.643 121.896 121.223 0.050 0.000 2.042 174 L HA -0.171 4.169 4.340 0.001 0.000 0.210 174 L C 2.323 179.213 176.870 0.034 0.000 1.076 174 L CA 1.551 56.415 54.840 0.040 0.000 0.749 174 L CB -0.558 41.521 42.059 0.033 0.000 0.893 174 L HN 0.153 nan 8.230 nan 0.000 0.432 175 A N 0.093 122.943 122.820 0.050 0.000 2.067 175 A HA -0.156 4.165 4.320 0.001 0.000 0.219 175 A C 2.547 180.154 177.584 0.039 0.000 1.158 175 A CA 1.861 53.929 52.037 0.052 0.000 0.661 175 A CB -0.636 18.410 19.000 0.077 0.000 0.801 175 A HN 0.441 nan 8.150 nan 0.000 0.452 176 R N -0.782 119.742 120.500 0.041 0.000 2.265 176 R HA 0.610 4.950 4.340 0.001 0.000 0.194 176 R C 0.723 177.049 176.300 0.044 0.000 0.931 176 R CA 0.545 56.669 56.100 0.039 0.000 1.032 176 R CB -0.660 29.665 30.300 0.042 0.000 0.980 176 R HN 0.483 nan 8.270 nan 0.000 0.497 177 L N 1.314 122.569 121.223 0.053 0.000 2.352 177 L HA 0.432 4.773 4.340 0.001 0.000 0.269 177 L C 0.792 177.680 176.870 0.029 0.000 1.034 177 L CA -1.048 53.832 54.840 0.067 0.000 0.806 177 L CB 2.030 44.167 42.059 0.131 0.000 1.244 177 L HN 0.368 nan 8.230 nan 0.000 0.447 178 S N 0.256 115.965 115.700 0.014 0.000 2.584 178 S HA 0.129 4.600 4.470 0.001 0.000 0.270 178 S C 1.235 175.814 174.600 -0.036 0.000 1.346 178 S CA -0.162 58.025 58.200 -0.021 0.000 1.018 178 S CB 1.270 64.447 63.200 -0.039 0.000 0.899 178 S HN 0.803 nan 8.310 nan 0.000 0.542 179 G N 0.589 109.342 108.800 -0.079 0.000 2.469 179 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 179 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 179 G C 1.285 176.078 174.900 -0.179 0.000 1.150 179 G CA 0.827 45.841 45.100 -0.142 0.000 0.763 179 G HN 0.836 nan 8.290 nan 0.000 0.561 180 E N 0.656 120.774 120.200 -0.136 0.000 2.110 180 E HA -0.113 4.237 4.350 0.001 0.000 0.193 180 E C 2.322 178.899 176.600 -0.039 0.000 0.988 180 E CA 1.018 57.344 56.400 -0.122 0.000 0.804 180 E CB -0.144 29.498 29.700 -0.097 0.000 0.745 180 E HN 0.621 nan 8.360 nan 0.000 0.458 181 E N 0.079 120.288 120.200 0.015 0.000 2.072 181 E HA -0.126 4.224 4.350 0.001 0.000 0.191 181 E C 2.319 179.110 176.600 0.319 0.000 0.985 181 E CA 0.906 57.421 56.400 0.192 0.000 0.801 181 E CB -0.066 29.745 29.700 0.184 0.000 0.750 181 E HN 0.289 nan 8.360 nan 0.000 0.452 182 I N 0.915 121.561 120.570 0.127 0.000 2.208 182 I HA -0.306 3.864 4.170 0.001 0.000 0.245 182 I C 2.506 178.659 176.117 0.060 0.000 1.097 182 I CA 1.173 62.516 61.300 0.072 0.000 1.363 182 I CB -0.277 37.728 38.000 0.008 0.000 1.051 182 I HN 0.026 nan 8.210 nan 0.000 0.413 183 R N 0.558 121.003 120.500 -0.092 0.000 2.091 183 R HA -0.161 4.179 4.340 0.001 0.000 0.238 183 R C 2.405 178.816 176.300 0.184 0.000 1.136 183 R CA 1.407 57.418 56.100 -0.148 0.000 0.959 183 R CB -0.378 29.634 30.300 -0.480 0.000 0.856 183 R HN 0.383 nan 8.270 nan 0.000 0.437 184 R N 0.423 121.034 120.500 0.185 0.000 2.189 184 R HA -0.033 4.307 4.340 0.001 0.000 0.223 184 R C 2.079 178.505 176.300 0.209 0.000 1.092 184 R CA 0.769 57.021 56.100 0.252 0.000 0.989 184 R CB -0.098 30.398 30.300 0.327 0.000 0.876 184 R HN 0.253 nan 8.270 nan 0.000 0.457 185 L N -0.281 121.019 121.223 0.129 0.000 2.418 185 L HA -0.035 4.305 4.340 0.001 0.000 0.218 185 L C 1.803 178.818 176.870 0.243 0.000 1.125 185 L CA 0.464 55.313 54.840 0.015 0.000 0.835 185 L CB 0.179 42.157 42.059 -0.135 0.000 0.953 185 L HN 0.009 nan 8.230 nan 0.000 0.454 186 V N -1.889 118.221 119.914 0.327 0.000 2.788 186 V HA 0.051 4.171 4.120 0.001 0.000 0.241 186 V C 0.719 177.033 176.094 0.367 0.000 1.083 186 V CA 0.077 62.606 62.300 0.383 0.000 1.103 186 V CB -0.244 31.861 31.823 0.471 0.000 0.800 186 V HN 0.366 nan 8.190 nan 0.000 0.476 187 N N 1.753 120.696 118.700 0.404 0.000 2.301 187 N HA 0.119 4.860 4.740 0.001 0.000 0.267 187 N C 1.279 176.973 175.510 0.307 0.000 1.304 187 N CA 1.478 54.715 53.050 0.311 0.000 0.851 187 N CB 0.498 39.171 38.487 0.309 0.000 1.070 187 N HN 0.583 nan 8.380 nan 0.000 0.483 188 G N 0.304 109.181 108.800 0.129 0.000 2.179 188 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 188 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 188 G C 0.325 175.061 174.900 -0.273 0.000 0.977 188 G CA 0.300 45.430 45.100 0.050 0.000 0.641 188 G HN 0.937 nan 8.290 nan 0.000 0.533 189 A N 0.007 122.568 122.820 -0.432 0.000 2.462 189 A HA 0.761 5.081 4.320 0.001 0.000 0.243 189 A C 1.672 178.915 177.584 -0.569 0.000 1.076 189 A CA 1.017 52.501 52.037 -0.923 0.000 0.773 189 A CB 0.521 19.279 19.000 -0.403 0.000 1.010 189 A HN 1.736 nan 8.150 nan 0.000 0.493 190 A N 1.963 124.433 122.820 -0.584 0.000 1.929 190 A HA 0.303 4.623 4.320 0.001 0.000 0.216 190 A C 0.280 177.507 177.584 -0.596 0.000 1.176 190 A CA 1.081 52.828 52.037 -0.483 0.000 0.628 190 A CB -0.153 18.626 19.000 -0.368 0.000 0.816 190 A HN 0.786 nan 8.150 nan 0.000 0.444 191 Y N -2.370 117.820 120.300 -0.183 0.000 2.492 191 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 191 Y C -0.778 175.006 175.900 -0.194 0.000 0.997 191 Y CA -1.167 56.807 58.100 -0.210 0.000 1.025 191 Y CB 1.920 40.309 38.460 -0.119 0.000 1.263 191 Y HN 0.098 nan 8.280 nan 0.000 0.454 192 L N 3.569 124.705 121.223 -0.146 0.000 2.349 192 L HA 0.685 5.026 4.340 0.001 0.000 0.278 192 L C -2.042 174.683 176.870 -0.242 0.000 0.996 192 L CA -0.616 54.186 54.840 -0.063 0.000 0.825 192 L CB 0.423 42.482 42.059 0.001 0.000 1.243 192 L HN 0.433 nan 8.230 nan 0.000 0.412 193 F N 3.589 123.582 119.950 0.072 0.000 2.444 193 F HA 0.781 5.308 4.527 0.000 0.000 0.342 193 F C 0.589 176.422 175.800 0.054 0.000 1.121 193 F CA -0.098 57.921 58.000 0.031 0.000 0.997 193 F CB 2.109 41.133 39.000 0.040 0.000 1.130 193 F HN 0.645 nan 8.300 nan 0.000 0.454 194 T N -0.406 114.258 114.554 0.182 0.000 2.762 194 T HA 0.502 4.852 4.350 0.001 0.000 0.301 194 T C -0.796 173.967 174.700 0.106 0.000 1.299 194 T CA -1.128 61.071 62.100 0.164 0.000 1.005 194 T CB 1.701 70.695 68.868 0.211 0.000 1.377 194 T HN 0.487 nan 8.240 nan 0.000 0.504 195 N N 0.053 118.822 118.700 0.115 0.000 2.476 195 N HA 0.269 5.010 4.740 0.001 0.000 0.287 195 N C 0.765 176.360 175.510 0.142 0.000 1.262 195 N CA -0.029 53.074 53.050 0.088 0.000 0.980 195 N CB 0.119 38.655 38.487 0.082 0.000 1.163 195 N HN 0.755 nan 8.380 nan 0.000 0.592 196 D N -1.125 119.355 120.400 0.133 0.000 2.117 196 D HA -0.233 4.408 4.640 0.001 0.000 0.198 196 D C 1.734 178.170 176.300 0.227 0.000 0.982 196 D CA 1.349 55.458 54.000 0.181 0.000 0.828 196 D CB -0.985 39.893 40.800 0.130 0.000 0.967 196 D HN 0.654 nan 8.370 nan 0.000 0.464 197 Y N 1.673 122.032 120.300 0.099 0.000 2.145 197 Y HA -0.170 4.381 4.550 0.000 0.000 0.286 197 Y C 2.159 178.109 175.900 0.083 0.000 1.145 197 Y CA 2.142 60.286 58.100 0.074 0.000 1.148 197 Y CB -0.116 38.371 38.460 0.044 0.000 0.981 197 Y HN -0.094 nan 8.280 nan 0.000 0.507 198 E N -0.167 120.030 120.200 -0.005 0.000 2.153 198 E HA -0.271 4.080 4.350 0.001 0.000 0.194 198 E C 1.984 178.583 176.600 -0.001 0.000 0.988 198 E CA 1.212 57.576 56.400 -0.061 0.000 0.811 198 E CB -0.662 29.109 29.700 0.119 0.000 0.746 198 E HN 0.764 nan 8.360 nan 0.000 0.466 199 W N 2.109 123.362 121.300 -0.078 0.000 2.355 199 W HA -0.198 4.462 4.660 0.001 0.000 0.309 199 W C 0.987 177.462 176.519 -0.072 0.000 1.206 199 W CA 1.179 58.496 57.345 -0.048 0.000 1.284 199 W CB -0.005 29.440 29.460 -0.024 0.000 1.145 199 W HN 0.032 nan 8.180 nan 0.000 0.502 200 D N 1.074 121.318 120.400 -0.260 0.000 2.117 200 D HA -0.191 4.450 4.640 0.001 0.000 0.197 200 D C 2.108 178.181 176.300 -0.378 0.000 0.987 200 D CA 1.365 55.142 54.000 -0.371 0.000 0.829 200 D CB -0.698 39.993 40.800 -0.181 0.000 0.961 200 D HN 0.166 nan 8.370 nan 0.000 0.460 201 L N 1.041 122.015 121.223 -0.415 0.000 2.012 201 L HA -0.113 4.227 4.340 0.001 0.000 0.210 201 L C 2.314 179.036 176.870 -0.246 0.000 1.073 201 L CA 1.296 55.923 54.840 -0.355 0.000 0.748 201 L CB -0.778 41.011 42.059 -0.450 0.000 0.891 201 L HN 0.037 nan 8.230 nan 0.000 0.431 202 L N -1.382 119.707 121.223 -0.222 0.000 2.013 202 L HA -0.281 4.059 4.340 0.001 0.000 0.212 202 L C 2.433 179.185 176.870 -0.198 0.000 1.073 202 L CA 1.663 56.415 54.840 -0.146 0.000 0.753 202 L CB -0.232 41.803 42.059 -0.039 0.000 0.890 202 L HN 0.316 nan 8.230 nan 0.000 0.432 203 L N -0.667 120.327 121.223 -0.382 0.000 1.994 203 L HA -0.222 4.119 4.340 0.001 0.000 0.208 203 L C 2.887 179.648 176.870 -0.183 0.000 1.071 203 L CA 1.600 56.248 54.840 -0.321 0.000 0.745 203 L CB -0.819 40.925 42.059 -0.525 0.000 0.892 203 L HN 0.489 nan 8.230 nan 0.000 0.431 204 S N -0.101 115.481 115.700 -0.197 0.000 2.370 204 S HA -0.221 4.249 4.470 0.001 0.000 0.226 204 S C 1.911 176.440 174.600 -0.119 0.000 1.033 204 S CA 1.121 59.239 58.200 -0.137 0.000 1.011 204 S CB -0.357 62.764 63.200 -0.131 0.000 0.852 204 S HN 0.385 nan 8.310 nan 0.000 0.457 205 K N 1.027 121.350 120.400 -0.129 0.000 2.103 205 K HA -0.022 4.299 4.320 0.001 0.000 0.204 205 K C 2.581 179.088 176.600 -0.156 0.000 1.052 205 K CA 1.578 57.794 56.287 -0.118 0.000 0.945 205 K CB -0.570 31.871 32.500 -0.099 0.000 0.722 205 K HN 0.748 nan 8.250 nan 0.000 0.443 206 T N -2.241 112.196 114.554 -0.196 0.000 3.023 206 T HA 0.060 4.410 4.350 0.001 0.000 0.266 206 T C 1.508 175.995 174.700 -0.354 0.000 1.093 206 T CA 0.710 62.589 62.100 -0.369 0.000 1.129 206 T CB -0.090 68.462 68.868 -0.527 0.000 0.899 206 T HN 0.355 nan 8.240 nan 0.000 0.491 207 G N 0.361 109.058 108.800 -0.171 0.000 2.160 207 G HA2 -0.194 3.766 3.960 0.001 0.000 0.251 207 G HA3 -0.194 3.766 3.960 0.001 0.000 0.251 207 G C -0.242 174.677 174.900 0.032 0.000 1.008 207 G CA -0.115 44.932 45.100 -0.088 0.000 0.724 207 G HN 0.492 nan 8.290 nan 0.000 0.514 208 W N 1.601 122.856 121.300 -0.076 0.000 2.438 208 W HA 0.694 5.354 4.660 0.000 0.000 0.324 208 W C 1.101 177.567 176.519 -0.089 0.000 1.119 208 W CA -0.843 56.464 57.345 -0.065 0.000 1.221 208 W CB 1.365 30.790 29.460 -0.058 0.000 1.253 208 W HN 0.462 nan 8.180 nan 0.000 0.555 209 S N 0.430 116.226 115.700 0.160 0.000 2.624 209 S HA 0.075 4.545 4.470 0.001 0.000 0.263 209 S C 1.093 175.712 174.600 0.031 0.000 1.287 209 S CA -0.261 57.971 58.200 0.054 0.000 0.990 209 S CB 1.461 64.685 63.200 0.039 0.000 0.950 209 S HN 0.600 nan 8.310 nan 0.000 0.561 210 E N 1.055 121.293 120.200 0.062 0.000 2.058 210 E HA -0.187 4.163 4.350 0.001 0.000 0.194 210 E C 2.133 178.773 176.600 0.066 0.000 0.997 210 E CA 1.329 57.835 56.400 0.175 0.000 0.801 210 E CB -0.726 29.133 29.700 0.266 0.000 0.746 210 E HN 0.815 nan 8.360 nan 0.000 0.450 211 A N 1.191 124.021 122.820 0.016 0.000 1.948 211 A HA -0.258 4.062 4.320 0.001 0.000 0.220 211 A C 1.867 179.388 177.584 -0.105 0.000 1.177 211 A CA 2.005 54.022 52.037 -0.032 0.000 0.636 211 A CB -0.672 18.317 19.000 -0.019 0.000 0.815 211 A HN 0.349 nan 8.150 nan 0.000 0.449 212 D N -0.300 120.012 120.400 -0.148 0.000 2.097 212 D HA -0.111 4.529 4.640 0.001 0.000 0.195 212 D C 2.120 178.055 176.300 -0.607 0.000 0.989 212 D CA 1.591 55.384 54.000 -0.345 0.000 0.827 212 D CB -0.475 40.109 40.800 -0.359 0.000 0.966 212 D HN 0.240 nan 8.370 nan 0.000 0.456 213 V N 1.285 120.889 119.914 -0.516 0.000 2.295 213 V HA -0.228 3.893 4.120 0.001 0.000 0.246 213 V C 2.365 178.298 176.094 -0.268 0.000 1.049 213 V CA 1.188 63.208 62.300 -0.468 0.000 1.024 213 V CB -0.350 31.462 31.823 -0.019 0.000 0.648 213 V HN 0.194 nan 8.190 nan 0.000 0.447 214 M N 0.037 119.547 119.600 -0.150 0.000 2.446 214 M HA -0.023 4.458 4.480 0.001 0.000 0.263 214 M C 2.110 178.323 176.300 -0.145 0.000 1.066 214 M CA 1.633 56.857 55.300 -0.128 0.000 1.087 214 M CB -1.546 31.003 32.600 -0.085 0.000 1.406 214 M HN 0.405 nan 8.290 nan 0.000 0.459 215 A N -0.943 121.774 122.820 -0.172 0.000 2.169 215 A HA -0.019 4.301 4.320 0.001 0.000 0.212 215 A C 2.074 179.561 177.584 -0.161 0.000 1.153 215 A CA 0.668 52.616 52.037 -0.148 0.000 0.756 215 A CB -0.105 18.817 19.000 -0.130 0.000 0.813 215 A HN 0.364 nan 8.150 nan 0.000 0.471 216 Q N -0.552 119.113 119.800 -0.225 0.000 2.373 216 Q HA 0.243 4.583 4.340 0.001 0.000 0.210 216 Q C 0.689 176.601 176.000 -0.147 0.000 0.913 216 Q CA 0.665 56.355 55.803 -0.188 0.000 0.911 216 Q CB 0.177 28.736 28.738 -0.298 0.000 1.040 216 Q HN 0.865 nan 8.270 nan 0.000 0.521 217 I N -3.461 117.009 120.570 -0.168 0.000 3.002 217 I HA 0.433 4.603 4.170 0.001 0.000 0.310 217 I C -0.143 175.857 176.117 -0.196 0.000 1.087 217 I CA -0.750 60.441 61.300 -0.181 0.000 1.017 217 I CB 1.933 39.838 38.000 -0.158 0.000 1.226 217 I HN -0.352 nan 8.210 nan 0.000 0.443 218 D N 2.098 122.349 120.400 -0.249 0.000 2.327 218 D HA 0.270 4.910 4.640 0.001 0.000 0.205 218 D C -0.198 175.947 176.300 -0.259 0.000 0.989 218 D CA 1.061 54.906 54.000 -0.257 0.000 0.873 218 D CB 0.994 41.609 40.800 -0.308 0.000 0.955 218 D HN 0.363 nan 8.370 nan 0.000 0.515 219 L N 0.062 121.121 121.223 -0.274 0.000 2.611 219 L HA 0.259 4.599 4.340 0.001 0.000 0.260 219 L C -1.222 175.503 176.870 -0.242 0.000 0.924 219 L CA -0.593 54.114 54.840 -0.221 0.000 0.901 219 L CB 2.032 43.993 42.059 -0.163 0.000 1.369 219 L HN -0.294 nan 8.230 nan 0.000 0.415 220 R N 4.057 124.392 120.500 -0.274 0.000 2.265 220 R HA 0.789 5.129 4.340 0.001 0.000 0.319 220 R C -1.720 174.342 176.300 -0.397 0.000 1.006 220 R CA -0.494 55.382 56.100 -0.373 0.000 0.880 220 R CB 1.315 31.308 30.300 -0.512 0.000 1.077 220 R HN 0.507 nan 8.270 nan 0.000 0.454 221 V N 4.385 124.014 119.914 -0.475 0.000 2.378 221 V HA 0.318 4.439 4.120 0.001 0.000 0.288 221 V C -0.521 175.383 176.094 -0.316 0.000 1.016 221 V CA -0.597 61.430 62.300 -0.456 0.000 0.840 221 V CB 1.766 33.152 31.823 -0.729 0.000 0.994 221 V HN 0.846 nan 8.190 nan 0.000 0.431 222 T N 3.002 117.384 114.554 -0.286 0.000 2.833 222 T HA 0.414 4.764 4.350 0.001 0.000 0.297 222 T C 0.248 174.834 174.700 -0.191 0.000 1.015 222 T CA -0.494 61.475 62.100 -0.219 0.000 0.963 222 T CB 1.170 69.864 68.868 -0.290 0.000 0.955 222 T HN 0.833 nan 8.240 nan 0.000 0.449 223 T N 1.329 115.778 114.554 -0.175 0.000 2.909 223 T HA 0.567 4.918 4.350 0.001 0.000 0.289 223 T C 0.508 175.130 174.700 -0.129 0.000 1.005 223 T CA -0.848 61.099 62.100 -0.254 0.000 1.084 223 T CB 0.490 69.158 68.868 -0.333 0.000 0.975 223 T HN 0.488 nan 8.240 nan 0.000 0.509 224 L N 1.907 123.055 121.223 -0.126 0.000 3.289 224 L HA 0.466 4.807 4.340 0.001 0.000 0.291 224 L C 1.584 178.434 176.870 -0.034 0.000 1.279 224 L CA -0.534 54.283 54.840 -0.039 0.000 1.025 224 L CB -0.611 41.457 42.059 0.015 0.000 1.413 224 L HN 1.172 nan 8.230 nan 0.000 0.593 225 G N 1.933 110.693 108.800 -0.066 0.000 2.591 225 G HA2 -0.318 3.642 3.960 0.001 0.000 0.298 225 G HA3 -0.318 3.642 3.960 0.001 0.000 0.298 225 G C -1.651 173.226 174.900 -0.038 0.000 1.195 225 G CA 0.390 45.462 45.100 -0.047 0.000 0.989 225 G HN 0.304 nan 8.290 nan 0.000 0.551 226 P HA 0.171 nan 4.420 nan 0.000 0.237 226 P C 1.290 178.600 177.300 0.018 0.000 1.178 226 P CA 1.039 64.138 63.100 -0.001 0.000 0.766 226 P CB 0.129 31.830 31.700 0.002 0.000 0.876 227 K N -0.438 119.979 120.400 0.029 0.000 2.444 227 K HA 0.251 4.571 4.320 0.001 0.000 0.193 227 K C 1.334 178.015 176.600 0.134 0.000 1.024 227 K CA 0.693 57.032 56.287 0.086 0.000 1.077 227 K CB -0.078 32.470 32.500 0.080 0.000 0.833 227 K HN 0.210 nan 8.250 nan 0.000 0.517 228 G N 0.747 109.548 108.800 0.000 0.000 2.503 228 G HA2 -0.254 3.707 3.960 0.001 0.000 0.235 228 G HA3 -0.254 3.707 3.960 0.001 0.000 0.235 228 G C -0.940 173.821 174.900 -0.232 0.000 1.179 228 G CA -0.219 44.803 45.100 -0.130 0.000 0.944 228 G HN 0.170 nan 8.290 nan 0.000 0.580 229 V N 0.959 120.659 119.914 -0.358 0.000 2.932 229 V HA 0.653 4.773 4.120 0.001 0.000 0.307 229 V C -1.703 174.251 176.094 -0.233 0.000 1.147 229 V CA -0.559 61.552 62.300 -0.317 0.000 0.951 229 V CB 2.113 33.685 31.823 -0.418 0.000 1.031 229 V HN 0.874 nan 8.190 nan 0.000 0.426 230 D N 5.196 125.519 120.400 -0.128 0.000 2.192 230 D HA 0.580 5.220 4.640 0.001 0.000 0.246 230 D C -0.730 175.480 176.300 -0.151 0.000 1.042 230 D CA 0.102 54.056 54.000 -0.076 0.000 0.847 230 D CB 1.972 42.737 40.800 -0.058 0.000 1.186 230 D HN 0.480 nan 8.370 nan 0.000 0.461 231 L N 1.466 122.623 121.223 -0.110 0.000 2.319 231 L HA 0.502 4.842 4.340 0.001 0.000 0.281 231 L C -0.608 176.197 176.870 -0.108 0.000 1.005 231 L CA -1.011 53.755 54.840 -0.124 0.000 0.828 231 L CB 1.751 43.783 42.059 -0.045 0.000 1.227 231 L HN -0.068 nan 8.230 nan 0.000 0.415 232 V N 2.430 122.247 119.914 -0.162 0.000 2.378 232 V HA 0.334 4.454 4.120 0.001 0.000 0.288 232 V C 0.058 176.070 176.094 -0.137 0.000 1.016 232 V CA -0.699 61.511 62.300 -0.149 0.000 0.840 232 V CB 1.641 33.342 31.823 -0.204 0.000 0.994 232 V HN 0.717 nan 8.190 nan 0.000 0.431 233 E N 5.570 125.713 120.200 -0.096 0.000 2.318 233 E HA 0.276 4.626 4.350 0.001 0.000 0.265 233 E C -1.793 174.752 176.600 -0.092 0.000 1.069 233 E CA -1.729 54.617 56.400 -0.091 0.000 0.893 233 E CB 1.020 30.682 29.700 -0.064 0.000 1.076 233 E HN 0.392 nan 8.360 nan 0.000 0.414 234 P HA -0.139 nan 4.420 nan 0.000 0.226 234 P C 0.422 177.683 177.300 -0.065 0.000 1.153 234 P CA 0.944 63.992 63.100 -0.087 0.000 0.777 234 P CB 0.068 31.711 31.700 -0.095 0.000 0.794 235 D N -1.350 119.016 120.400 -0.057 0.000 2.363 235 D HA 0.025 4.666 4.640 0.001 0.000 0.220 235 D C 1.510 177.788 176.300 -0.036 0.000 0.994 235 D CA 0.874 54.849 54.000 -0.043 0.000 0.890 235 D CB -0.939 39.838 40.800 -0.037 0.000 0.906 235 D HN 0.216 nan 8.370 nan 0.000 0.530 236 G N -0.764 108.011 108.800 -0.041 0.000 2.175 236 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 236 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 236 G C 0.388 175.269 174.900 -0.031 0.000 0.982 236 G CA 0.256 45.336 45.100 -0.034 0.000 0.641 236 G HN 0.462 nan 8.290 nan 0.000 0.527 237 T N 2.176 116.711 114.554 -0.032 0.000 2.870 237 T HA 0.497 4.848 4.350 0.001 0.000 0.300 237 T C 0.312 174.993 174.700 -0.030 0.000 0.989 237 T CA 1.108 63.193 62.100 -0.024 0.000 1.139 237 T CB 1.152 70.008 68.868 -0.020 0.000 0.920 237 T HN 0.253 nan 8.240 nan 0.000 0.537 238 T N 4.311 118.853 114.554 -0.020 0.000 2.807 238 T HA 0.576 4.926 4.350 0.001 0.000 0.279 238 T C -0.106 174.598 174.700 0.007 0.000 0.993 238 T CA -0.529 61.560 62.100 -0.019 0.000 0.970 238 T CB 0.698 69.554 68.868 -0.019 0.000 0.950 238 T HN 0.406 nan 8.240 nan 0.000 0.441 239 I N 3.202 123.778 120.570 0.010 0.000 2.389 239 I HA 0.293 4.463 4.170 0.001 0.000 0.288 239 I C -0.025 176.124 176.117 0.053 0.000 0.999 239 I CA -0.857 60.463 61.300 0.034 0.000 1.129 239 I CB 1.247 39.262 38.000 0.024 0.000 1.288 239 I HN 0.567 nan 8.210 nan 0.000 0.444 240 H N 6.829 125.894 119.070 -0.008 0.000 2.519 240 H HA 0.523 5.079 4.556 0.001 0.000 0.316 240 H C -1.572 173.770 175.328 0.022 0.000 1.065 240 H CA -0.455 55.590 56.048 -0.005 0.000 1.264 240 H CB 1.694 31.452 29.762 -0.007 0.000 1.413 240 H HN 0.297 nan 8.280 nan 0.000 0.465 241 V N 5.042 124.698 119.914 -0.430 0.000 2.448 241 V HA 0.332 4.453 4.120 0.001 0.000 0.295 241 V C 0.963 176.865 176.094 -0.320 0.000 1.025 241 V CA -0.639 61.525 62.300 -0.227 0.000 0.859 241 V CB 1.527 33.288 31.823 -0.103 0.000 0.988 241 V HN 0.932 nan 8.190 nan 0.000 0.431 242 G N 2.627 111.409 108.800 -0.030 0.000 2.572 242 G HA2 0.494 4.455 3.960 0.001 0.000 0.261 242 G HA3 0.494 4.455 3.960 0.001 0.000 0.261 242 G C 0.070 175.058 174.900 0.147 0.000 1.197 242 G CA -0.124 45.016 45.100 0.065 0.000 0.870 242 G HN 1.013 nan 8.290 nan 0.000 0.548 243 V N -0.940 119.023 119.914 0.082 0.000 3.185 243 V HA 0.482 4.602 4.120 0.001 0.000 0.305 243 V C 0.489 176.606 176.094 0.037 0.000 1.090 243 V CA -0.788 61.563 62.300 0.085 0.000 1.107 243 V CB 1.240 33.083 31.823 0.032 0.000 1.061 243 V HN 0.474 nan 8.190 nan 0.000 0.480 244 V N 4.678 124.617 119.914 0.040 0.000 2.470 244 V HA 0.259 4.380 4.120 0.001 0.000 0.276 244 V C -1.929 174.137 176.094 -0.047 0.000 1.040 244 V CA -1.068 61.192 62.300 -0.066 0.000 1.008 244 V CB 0.431 32.251 31.823 -0.004 0.000 0.990 244 V HN 0.944 nan 8.190 nan 0.000 0.477 245 P HA 0.143 nan 4.420 nan 0.000 0.263 245 P C -0.468 176.814 177.300 -0.030 0.000 1.195 245 P CA -0.167 62.906 63.100 -0.045 0.000 0.762 245 P CB 0.360 32.027 31.700 -0.055 0.000 0.799 246 E N 0.585 120.774 120.200 -0.018 0.000 2.343 246 E HA 0.306 4.657 4.350 0.001 0.000 0.269 246 E C 0.752 177.346 176.600 -0.010 0.000 1.047 246 E CA -0.632 55.761 56.400 -0.011 0.000 0.874 246 E CB 0.095 29.791 29.700 -0.006 0.000 1.033 246 E HN 0.395 nan 8.360 nan 0.000 0.409 247 T N -1.446 113.105 114.554 -0.006 0.000 3.022 247 T HA 0.218 4.569 4.350 0.001 0.000 0.250 247 T C 0.161 174.862 174.700 0.002 0.000 1.060 247 T CA -0.221 61.877 62.100 -0.003 0.000 1.013 247 T CB 0.016 68.883 68.868 -0.002 0.000 0.982 247 T HN 0.285 nan 8.240 nan 0.000 0.508 248 S N 0.298 116.000 115.700 0.004 0.000 2.548 248 S HA 0.646 5.116 4.470 0.001 0.000 0.276 248 S C -0.041 174.562 174.600 0.004 0.000 1.129 248 S CA -0.600 57.604 58.200 0.007 0.000 0.931 248 S CB 1.565 64.773 63.200 0.014 0.000 1.068 248 S HN 0.430 nan 8.310 nan 0.000 0.480 249 Q N 0.574 120.376 119.800 0.004 0.000 2.237 249 Q HA 0.265 4.605 4.340 0.001 0.000 0.252 249 Q C 1.430 177.433 176.000 0.005 0.000 0.877 249 Q CA 0.329 56.133 55.803 0.002 0.000 1.011 249 Q CB -1.024 27.714 28.738 -0.000 0.000 1.118 249 Q HN 0.968 nan 8.270 nan 0.000 0.458 250 T N -1.660 112.900 114.554 0.009 0.000 2.544 250 T HA -0.160 4.190 4.350 0.001 0.000 0.264 250 T C 0.612 175.319 174.700 0.012 0.000 1.096 250 T CA 1.574 63.682 62.100 0.013 0.000 1.181 250 T CB -0.145 68.736 68.868 0.021 0.000 0.864 250 T HN 0.526 nan 8.240 nan 0.000 0.415 251 D N 1.813 122.218 120.400 0.008 0.000 2.476 251 D HA 0.380 5.020 4.640 0.001 0.000 0.251 251 D C -2.316 173.981 176.300 -0.005 0.000 1.291 251 D CA -2.517 51.485 54.000 0.004 0.000 0.939 251 D CB 2.024 42.824 40.800 -0.000 0.000 1.221 251 D HN 0.077 nan 8.370 nan 0.000 0.567 252 P HA 0.023 nan 4.420 nan 0.000 0.245 252 P C 0.307 177.599 177.300 -0.013 0.000 1.212 252 P CA 0.114 63.208 63.100 -0.011 0.000 0.774 252 P CB -0.381 31.314 31.700 -0.010 0.000 0.999 253 T N -2.928 111.618 114.554 -0.013 0.000 2.928 253 T HA 0.370 4.721 4.350 0.001 0.000 0.305 253 T C 1.373 176.067 174.700 -0.010 0.000 1.035 253 T CA 0.523 62.614 62.100 -0.015 0.000 1.145 253 T CB 0.062 68.921 68.868 -0.015 0.000 0.963 253 T HN 0.267 nan 8.240 nan 0.000 0.545 254 G N 1.713 110.512 108.800 -0.001 0.000 2.184 254 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 254 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 254 G C 0.726 175.633 174.900 0.011 0.000 0.975 254 G CA 0.204 45.316 45.100 0.019 0.000 0.642 254 G HN 0.888 nan 8.290 nan 0.000 0.536 255 V N 0.913 120.824 119.914 -0.004 0.000 2.379 255 V HA 0.072 4.193 4.120 0.001 0.000 0.245 255 V C 3.061 179.171 176.094 0.026 0.000 1.044 255 V CA 2.891 65.186 62.300 -0.009 0.000 1.036 255 V CB -0.925 30.889 31.823 -0.016 0.000 0.664 255 V HN 0.650 nan 8.190 nan 0.000 0.453 256 G N -0.114 108.701 108.800 0.024 0.000 2.440 256 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 256 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 256 G C 1.229 176.162 174.900 0.054 0.000 1.154 256 G CA 1.089 46.215 45.100 0.042 0.000 0.767 256 G HN 0.494 nan 8.290 nan 0.000 0.552 257 D N 1.002 121.421 120.400 0.032 0.000 2.117 257 D HA -0.037 4.604 4.640 0.001 0.000 0.197 257 D C 2.811 179.127 176.300 0.025 0.000 0.987 257 D CA 1.297 55.311 54.000 0.024 0.000 0.829 257 D CB -0.461 40.374 40.800 0.058 0.000 0.961 257 D HN 0.319 nan 8.370 nan 0.000 0.460 258 A N 0.303 123.142 122.820 0.032 0.000 1.898 258 A HA -0.123 4.198 4.320 0.001 0.000 0.216 258 A C 2.096 179.661 177.584 -0.032 0.000 1.181 258 A CA 0.795 52.822 52.037 -0.016 0.000 0.620 258 A CB -0.954 17.966 19.000 -0.133 0.000 0.819 258 A HN 0.231 nan 8.150 nan 0.000 0.442 259 F N 0.847 120.747 119.950 -0.083 0.000 2.069 259 F HA -0.239 4.289 4.527 0.001 0.000 0.298 259 F C 2.379 178.151 175.800 -0.047 0.000 1.113 259 F CA 2.203 60.170 58.000 -0.054 0.000 1.214 259 F CB -0.274 38.699 39.000 -0.046 0.000 0.978 259 F HN 0.122 nan 8.300 nan 0.000 0.474 260 R N 0.270 120.733 120.500 -0.062 0.000 2.096 260 R HA -0.187 4.153 4.340 0.001 0.000 0.240 260 R C 2.510 178.647 176.300 -0.271 0.000 1.139 260 R CA 1.618 57.523 56.100 -0.324 0.000 0.952 260 R CB -1.040 28.960 30.300 -0.499 0.000 0.854 260 R HN 0.438 nan 8.270 nan 0.000 0.436 261 A N 0.431 123.145 122.820 -0.176 0.000 1.877 261 A HA -0.098 4.223 4.320 0.001 0.000 0.216 261 A C 2.405 179.890 177.584 -0.164 0.000 1.186 261 A CA 1.853 53.814 52.037 -0.127 0.000 0.620 261 A CB -1.273 17.712 19.000 -0.024 0.000 0.822 261 A HN 0.494 nan 8.150 nan 0.000 0.443 262 G N -1.331 107.349 108.800 -0.200 0.000 2.404 262 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 262 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 262 G C 1.475 176.217 174.900 -0.263 0.000 1.174 262 G CA 1.099 46.061 45.100 -0.230 0.000 0.780 262 G HN 0.485 nan 8.290 nan 0.000 0.537 263 F N 1.392 121.031 119.950 -0.518 0.000 2.069 263 F HA -0.064 4.464 4.527 0.001 0.000 0.298 263 F C 2.446 178.078 175.800 -0.280 0.000 1.113 263 F CA 1.529 59.253 58.000 -0.461 0.000 1.214 263 F CB -0.281 38.351 39.000 -0.613 0.000 0.978 263 F HN 0.043 nan 8.300 nan 0.000 0.474 264 L N -0.553 120.516 121.223 -0.256 0.000 2.201 264 L HA -0.190 4.150 4.340 0.001 0.000 0.212 264 L C 2.271 178.981 176.870 -0.268 0.000 1.105 264 L CA 1.484 56.142 54.840 -0.304 0.000 0.775 264 L CB -1.154 40.796 42.059 -0.183 0.000 0.913 264 L HN 0.193 nan 8.230 nan 0.000 0.440 265 T N -0.172 114.241 114.554 -0.234 0.000 2.708 265 T HA -0.132 4.219 4.350 0.001 0.000 0.266 265 T C 1.945 176.516 174.700 -0.216 0.000 1.037 265 T CA 1.382 63.363 62.100 -0.199 0.000 1.146 265 T CB -0.637 68.113 68.868 -0.196 0.000 0.865 265 T HN 0.547 nan 8.240 nan 0.000 0.435 266 G N 2.327 110.965 108.800 -0.270 0.000 2.529 266 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 266 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 266 G C 1.775 176.509 174.900 -0.277 0.000 1.177 266 G CA 0.598 45.536 45.100 -0.269 0.000 0.773 266 G HN 0.293 nan 8.290 nan 0.000 0.573 267 R N 0.569 120.836 120.500 -0.389 0.000 2.083 267 R HA -0.021 4.319 4.340 0.001 0.000 0.237 267 R C 2.932 179.140 176.300 -0.153 0.000 1.137 267 R CA 1.363 57.289 56.100 -0.291 0.000 0.951 267 R CB -1.314 28.789 30.300 -0.329 0.000 0.851 267 R HN 0.340 nan 8.270 nan 0.000 0.434 268 S N 0.726 116.342 115.700 -0.139 0.000 2.419 268 S HA -0.040 4.431 4.470 0.001 0.000 0.233 268 S C 1.681 176.233 174.600 -0.080 0.000 1.016 268 S CA 1.025 59.174 58.200 -0.085 0.000 0.974 268 S CB -0.026 63.126 63.200 -0.079 0.000 0.786 268 S HN 0.476 nan 8.310 nan 0.000 0.492 269 A N 0.107 122.867 122.820 -0.100 0.000 2.238 269 A HA 0.489 4.809 4.320 0.001 0.000 0.208 269 A C 1.574 179.117 177.584 -0.070 0.000 1.177 269 A CA 0.761 52.751 52.037 -0.079 0.000 0.804 269 A CB -0.718 18.232 19.000 -0.084 0.000 0.823 269 A HN 0.804 nan 8.150 nan 0.000 0.482 270 G N -1.270 107.484 108.800 -0.077 0.000 2.157 270 G HA2 -0.207 3.753 3.960 0.001 0.000 0.248 270 G HA3 -0.207 3.753 3.960 0.001 0.000 0.248 270 G C 0.098 174.954 174.900 -0.073 0.000 0.979 270 G CA 0.211 45.273 45.100 -0.063 0.000 0.650 270 G HN 0.428 nan 8.290 nan 0.000 0.529 271 L N 0.988 122.150 121.223 -0.101 0.000 2.417 271 L HA 0.548 4.888 4.340 0.001 0.000 0.268 271 L C 1.717 178.521 176.870 -0.110 0.000 1.158 271 L CA -0.085 54.691 54.840 -0.106 0.000 0.819 271 L CB 0.504 42.484 42.059 -0.131 0.000 1.112 271 L HN 0.234 nan 8.230 nan 0.000 0.458 272 G N 1.615 110.367 108.800 -0.079 0.000 2.647 272 G HA2 0.179 4.139 3.960 0.001 0.000 0.271 272 G HA3 0.179 4.139 3.960 0.001 0.000 0.271 272 G C 0.940 175.807 174.900 -0.055 0.000 1.300 272 G CA -0.527 44.540 45.100 -0.054 0.000 0.997 272 G HN 0.647 nan 8.290 nan 0.000 0.533 273 L N -0.946 120.282 121.223 0.009 0.000 2.017 273 L HA -0.064 4.276 4.340 0.001 0.000 0.208 273 L C 2.815 179.754 176.870 0.116 0.000 1.073 273 L CA 1.814 56.718 54.840 0.107 0.000 0.745 273 L CB -0.373 41.769 42.059 0.138 0.000 0.894 273 L HN 0.815 nan 8.230 nan 0.000 0.432 274 E N 0.144 120.366 120.200 0.037 0.000 2.051 274 E HA -0.223 4.127 4.350 0.001 0.000 0.192 274 E C 2.413 178.970 176.600 -0.072 0.000 0.991 274 E CA 0.964 57.359 56.400 -0.008 0.000 0.799 274 E CB 0.158 29.843 29.700 -0.026 0.000 0.748 274 E HN 0.276 nan 8.360 nan 0.000 0.449 275 R N 0.267 120.715 120.500 -0.087 0.000 2.092 275 R HA -0.023 4.317 4.340 0.001 0.000 0.231 275 R C 2.520 178.744 176.300 -0.128 0.000 1.119 275 R CA 1.065 57.089 56.100 -0.128 0.000 0.970 275 R CB -0.676 29.556 30.300 -0.112 0.000 0.864 275 R HN 0.135 nan 8.270 nan 0.000 0.440 276 S N 0.937 116.560 115.700 -0.128 0.000 2.382 276 S HA -0.087 4.383 4.470 0.001 0.000 0.228 276 S C 1.975 176.576 174.600 0.001 0.000 1.027 276 S CA 1.249 59.318 58.200 -0.217 0.000 0.991 276 S CB -0.070 62.781 63.200 -0.582 0.000 0.823 276 S HN 0.474 nan 8.310 nan 0.000 0.469 277 A N 0.901 123.843 122.820 0.202 0.000 2.016 277 A HA -0.049 4.272 4.320 0.001 0.000 0.217 277 A C 2.035 179.661 177.584 0.070 0.000 1.162 277 A CA 0.893 53.092 52.037 0.270 0.000 0.662 277 A CB -0.400 18.769 19.000 0.281 0.000 0.812 277 A HN 0.501 nan 8.150 nan 0.000 0.450 278 Q N -0.998 118.713 119.800 -0.148 0.000 2.079 278 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 278 Q C 2.060 178.028 176.000 -0.053 0.000 0.974 278 Q CA 1.421 56.997 55.803 -0.379 0.000 0.840 278 Q CB -0.304 27.974 28.738 -0.765 0.000 0.898 278 Q HN 0.575 nan 8.270 nan 0.000 0.430 279 L N 0.527 121.715 121.223 -0.058 0.000 2.017 279 L HA -0.074 4.266 4.340 0.001 0.000 0.208 279 L C 2.097 178.940 176.870 -0.045 0.000 1.073 279 L CA 2.379 57.209 54.840 -0.017 0.000 0.745 279 L CB -1.175 40.840 42.059 -0.073 0.000 0.894 279 L HN 0.202 nan 8.230 nan 0.000 0.432 280 G N -1.366 107.338 108.800 -0.160 0.000 2.513 280 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 280 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 280 G C 1.581 176.486 174.900 0.008 0.000 1.160 280 G CA 1.107 45.976 45.100 -0.385 0.000 0.767 280 G HN 0.509 nan 8.290 nan 0.000 0.571 281 S N 0.224 116.071 115.700 0.245 0.000 2.383 281 S HA -0.115 4.356 4.470 0.001 0.000 0.229 281 S C 2.152 176.872 174.600 0.201 0.000 1.030 281 S CA 1.218 59.617 58.200 0.331 0.000 1.002 281 S CB -0.260 63.161 63.200 0.370 0.000 0.829 281 S HN 0.299 nan 8.310 nan 0.000 0.467 282 L N 1.917 123.245 121.223 0.176 0.000 2.027 282 L HA -0.010 4.330 4.340 0.001 0.000 0.206 282 L C 2.169 179.073 176.870 0.057 0.000 1.074 282 L CA 1.549 56.473 54.840 0.139 0.000 0.745 282 L CB -0.709 41.467 42.059 0.195 0.000 0.898 282 L HN 0.124 nan 8.230 nan 0.000 0.433 283 V N 0.404 120.315 119.914 -0.005 0.000 2.332 283 V HA -0.312 3.808 4.120 0.001 0.000 0.248 283 V C 2.852 178.782 176.094 -0.272 0.000 1.055 283 V CA 1.656 63.826 62.300 -0.217 0.000 1.038 283 V CB -1.635 30.039 31.823 -0.248 0.000 0.651 283 V HN 0.619 nan 8.190 nan 0.000 0.450 284 A N -0.427 122.345 122.820 -0.080 0.000 1.883 284 A HA -0.212 4.109 4.320 0.001 0.000 0.217 284 A C 2.486 180.031 177.584 -0.065 0.000 1.186 284 A CA 2.275 54.294 52.037 -0.030 0.000 0.624 284 A CB -0.853 18.226 19.000 0.131 0.000 0.822 284 A HN 0.342 nan 8.150 nan 0.000 0.444 285 V N -0.025 119.872 119.914 -0.029 0.000 2.427 285 V HA -0.174 3.946 4.120 0.001 0.000 0.248 285 V C 2.417 178.479 176.094 -0.053 0.000 1.051 285 V CA 1.904 64.189 62.300 -0.024 0.000 1.048 285 V CB -0.420 31.406 31.823 0.005 0.000 0.666 285 V HN 0.588 nan 8.190 nan 0.000 0.456 286 L N -0.827 120.338 121.223 -0.096 0.000 2.083 286 L HA -0.146 4.195 4.340 0.001 0.000 0.209 286 L C 2.455 179.234 176.870 -0.152 0.000 1.083 286 L CA 1.359 56.146 54.840 -0.089 0.000 0.752 286 L CB -0.650 41.360 42.059 -0.082 0.000 0.899 286 L HN 0.225 nan 8.230 nan 0.000 0.433 287 V N -0.244 119.464 119.914 -0.344 0.000 2.358 287 V HA -0.263 3.857 4.120 0.001 0.000 0.246 287 V C 2.363 178.411 176.094 -0.076 0.000 1.047 287 V CA 1.358 63.509 62.300 -0.249 0.000 1.035 287 V CB -0.369 31.272 31.823 -0.303 0.000 0.658 287 V HN 0.312 nan 8.190 nan 0.000 0.452 288 L N 0.550 121.734 121.223 -0.066 0.000 2.129 288 L HA -0.180 4.160 4.340 0.001 0.000 0.212 288 L C 2.011 178.878 176.870 -0.005 0.000 1.087 288 L CA 1.942 56.766 54.840 -0.027 0.000 0.757 288 L CB -0.632 41.413 42.059 -0.022 0.000 0.896 288 L HN 0.407 nan 8.230 nan 0.000 0.434 289 E N -1.503 118.699 120.200 0.004 0.000 2.437 289 E HA 0.114 4.465 4.350 0.001 0.000 0.189 289 E C 0.120 176.752 176.600 0.053 0.000 1.054 289 E CA -0.068 56.349 56.400 0.028 0.000 0.874 289 E CB 0.238 29.957 29.700 0.032 0.000 1.011 289 E HN 0.302 nan 8.360 nan 0.000 0.474 290 S N 0.647 116.381 115.700 0.058 0.000 2.526 290 S HA 0.260 4.730 4.470 0.001 0.000 0.293 290 S C -0.261 174.359 174.600 0.034 0.000 1.092 290 S CA -0.829 57.422 58.200 0.085 0.000 0.980 290 S CB 1.325 64.634 63.200 0.182 0.000 1.048 290 S HN 0.158 nan 8.310 nan 0.000 0.483 291 T N 1.732 116.297 114.554 0.018 0.000 2.869 291 T HA 0.663 5.013 4.350 0.001 0.000 0.295 291 T C 0.932 175.488 174.700 -0.239 0.000 0.987 291 T CA 0.418 62.493 62.100 -0.042 0.000 1.109 291 T CB 0.307 69.196 68.868 0.035 0.000 0.932 291 T HN 1.757 nan 8.240 nan 0.000 0.518 292 G N 2.603 111.144 108.800 -0.432 0.000 2.632 292 G HA2 -0.114 3.847 3.960 0.001 0.000 0.224 292 G HA3 -0.114 3.847 3.960 0.001 0.000 0.224 292 G C 0.503 175.264 174.900 -0.232 0.000 1.341 292 G CA 0.588 45.251 45.100 -0.728 0.000 0.880 292 G HN 1.821 nan 8.290 nan 0.000 0.566 293 T N -4.152 110.311 114.554 -0.151 0.000 2.966 293 T HA 0.344 4.695 4.350 0.001 0.000 0.254 293 T C 1.267 176.066 174.700 0.164 0.000 0.961 293 T CA 1.205 63.329 62.100 0.040 0.000 0.915 293 T CB 0.483 69.374 68.868 0.040 0.000 1.186 293 T HN 0.699 nan 8.240 nan 0.000 0.505 294 Q N 0.476 120.226 119.800 -0.084 0.000 2.141 294 Q HA 0.291 4.631 4.340 0.001 0.000 0.248 294 Q C 0.271 176.084 176.000 -0.313 0.000 0.834 294 Q CA -0.192 55.285 55.803 -0.545 0.000 1.096 294 Q CB 0.801 28.899 28.738 -1.066 0.000 1.189 294 Q HN 0.377 nan 8.270 nan 0.000 0.471 295 E N 0.666 120.872 120.200 0.009 0.000 2.463 295 E HA 0.012 4.362 4.350 0.001 0.000 0.193 295 E C 0.155 176.877 176.600 0.202 0.000 1.041 295 E CA 0.018 56.472 56.400 0.090 0.000 0.879 295 E CB 0.276 30.005 29.700 0.049 0.000 0.997 295 E HN 0.361 nan 8.360 nan 0.000 0.478 296 W N 1.520 122.929 121.300 0.182 0.000 2.359 296 W HA 0.485 5.145 4.660 0.001 0.000 0.344 296 W C -0.112 176.573 176.519 0.276 0.000 1.170 296 W CA -0.701 56.769 57.345 0.208 0.000 1.296 296 W CB 0.328 29.909 29.460 0.201 0.000 1.197 296 W HN -0.286 nan 8.180 nan 0.000 0.618 297 Q N 1.773 121.822 119.800 0.414 0.000 2.306 297 Q HA 0.243 4.583 4.340 0.001 0.000 0.265 297 Q C -0.959 175.312 176.000 0.452 0.000 1.022 297 Q CA -0.533 55.426 55.803 0.260 0.000 0.853 297 Q CB 2.681 31.527 28.738 0.179 0.000 1.327 297 Q HN 0.748 nan 8.270 nan 0.000 0.449 298 W N 3.451 124.815 121.300 0.106 0.000 2.278 298 W HA 0.236 4.896 4.660 0.000 0.000 0.317 298 W C -1.255 175.333 176.519 0.116 0.000 1.030 298 W CA -0.444 57.001 57.345 0.167 0.000 1.334 298 W CB 1.033 30.556 29.460 0.104 0.000 1.215 298 W HN 0.554 nan 8.180 nan 0.000 0.405 299 D N 5.249 125.423 120.400 -0.377 0.000 2.441 299 D HA 0.022 4.662 4.640 0.001 0.000 0.231 299 D C 0.549 176.482 176.300 -0.613 0.000 1.073 299 D CA -0.454 53.336 54.000 -0.349 0.000 0.850 299 D CB 0.686 41.388 40.800 -0.164 0.000 1.062 299 D HN 0.485 nan 8.370 nan 0.000 0.524 300 Y N 3.753 123.695 120.300 -0.597 0.000 2.128 300 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 300 Y C 1.679 177.394 175.900 -0.308 0.000 1.154 300 Y CA 2.004 59.815 58.100 -0.482 0.000 1.149 300 Y CB 0.309 38.663 38.460 -0.176 0.000 0.976 300 Y HN 0.437 nan 8.280 nan 0.000 0.505 301 E N -0.000 120.134 120.200 -0.109 0.000 2.077 301 E HA -0.156 4.194 4.350 0.001 0.000 0.193 301 E C 2.320 178.800 176.600 -0.199 0.000 0.989 301 E CA 1.380 57.705 56.400 -0.125 0.000 0.800 301 E CB -0.507 29.184 29.700 -0.014 0.000 0.746 301 E HN 0.556 nan 8.360 nan 0.000 0.452 302 A N 0.694 123.391 122.820 -0.206 0.000 1.902 302 A HA -0.092 4.228 4.320 0.001 0.000 0.217 302 A C 2.346 179.792 177.584 -0.231 0.000 1.181 302 A CA 1.813 53.741 52.037 -0.181 0.000 0.623 302 A CB -0.853 18.060 19.000 -0.145 0.000 0.818 302 A HN 0.306 nan 8.150 nan 0.000 0.443 303 A N 0.083 122.667 122.820 -0.394 0.000 1.865 303 A HA 0.096 4.417 4.320 0.001 0.000 0.217 303 A C 2.553 179.984 177.584 -0.255 0.000 1.191 303 A CA 2.394 54.197 52.037 -0.391 0.000 0.623 303 A CB -1.218 17.302 19.000 -0.800 0.000 0.826 303 A HN 1.141 nan 8.150 nan 0.000 0.444 304 A N -0.796 121.815 122.820 -0.349 0.000 1.917 304 A HA -0.170 4.150 4.320 0.001 0.000 0.219 304 A C 2.525 180.026 177.584 -0.137 0.000 1.182 304 A CA 2.485 54.368 52.037 -0.256 0.000 0.633 304 A CB -1.022 17.775 19.000 -0.339 0.000 0.819 304 A HN 0.662 nan 8.150 nan 0.000 0.448 305 S N -1.159 114.462 115.700 -0.132 0.000 2.383 305 S HA -0.133 4.337 4.470 0.001 0.000 0.227 305 S C 2.197 176.755 174.600 -0.070 0.000 1.026 305 S CA 1.346 59.496 58.200 -0.083 0.000 0.981 305 S CB -0.302 62.851 63.200 -0.077 0.000 0.818 305 S HN 0.596 nan 8.310 nan 0.000 0.472 306 R N -0.041 120.413 120.500 -0.077 0.000 2.093 306 R HA 0.168 4.509 4.340 0.001 0.000 0.224 306 R C 2.333 178.600 176.300 -0.055 0.000 1.101 306 R CA 1.123 57.184 56.100 -0.064 0.000 0.979 306 R CB -0.328 29.939 30.300 -0.054 0.000 0.877 306 R HN 0.410 nan 8.270 nan 0.000 0.441 307 L N -0.057 121.161 121.223 -0.009 0.000 2.046 307 L HA -0.163 4.177 4.340 0.001 0.000 0.208 307 L C 2.614 179.520 176.870 0.059 0.000 1.077 307 L CA 1.304 56.196 54.840 0.087 0.000 0.747 307 L CB -0.509 41.626 42.059 0.126 0.000 0.896 307 L HN 0.244 nan 8.230 nan 0.000 0.432 308 A N 0.267 123.093 122.820 0.011 0.000 1.883 308 A HA -0.160 4.160 4.320 0.001 0.000 0.217 308 A C 2.403 179.976 177.584 -0.019 0.000 1.186 308 A CA 1.856 53.900 52.037 0.011 0.000 0.624 308 A CB -1.337 17.660 19.000 -0.005 0.000 0.822 308 A HN 0.449 nan 8.150 nan 0.000 0.444 309 G N -0.843 107.924 108.800 -0.055 0.000 2.422 309 G HA2 0.032 3.993 3.960 0.001 0.000 0.218 309 G HA3 0.032 3.993 3.960 0.001 0.000 0.218 309 G C 1.667 176.484 174.900 -0.138 0.000 1.146 309 G CA 1.452 46.505 45.100 -0.077 0.000 0.769 309 G HN 0.807 nan 8.290 nan 0.000 0.547 310 A N -0.560 122.107 122.820 -0.255 0.000 1.903 310 A HA 0.311 4.631 4.320 0.001 0.000 0.213 310 A C 1.799 179.069 177.584 -0.523 0.000 1.185 310 A CA 1.050 52.768 52.037 -0.532 0.000 0.628 310 A CB -0.097 18.325 19.000 -0.963 0.000 0.830 310 A HN 0.373 nan 8.150 nan 0.000 0.446 311 Y N -1.011 119.298 120.300 0.015 0.000 2.527 311 Y HA 0.457 5.007 4.550 0.000 0.000 0.247 311 Y C 1.119 177.035 175.900 0.027 0.000 1.138 311 Y CA -0.375 57.738 58.100 0.021 0.000 1.228 311 Y CB 0.084 38.554 38.460 0.017 0.000 1.252 311 Y HN 0.504 nan 8.280 nan 0.000 0.531 312 G N 0.659 109.531 108.800 0.120 0.000 2.690 312 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 312 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 312 G C 0.414 175.373 174.900 0.097 0.000 1.277 312 G CA -0.374 44.786 45.100 0.100 0.000 0.799 312 G HN 0.066 nan 8.290 nan 0.000 0.613 313 E N -0.136 120.114 120.200 0.084 0.000 2.150 313 E HA -0.129 4.221 4.350 0.001 0.000 0.193 313 E C 1.900 178.565 176.600 0.108 0.000 0.985 313 E CA 1.692 58.138 56.400 0.075 0.000 0.814 313 E CB -0.056 29.681 29.700 0.062 0.000 0.752 313 E HN 0.718 nan 8.360 nan 0.000 0.466 314 H N 1.133 120.223 119.070 0.032 0.000 2.299 314 H HA 0.007 4.564 4.556 0.000 0.000 0.302 314 H C 1.925 177.272 175.328 0.032 0.000 1.078 314 H CA 2.064 58.129 56.048 0.029 0.000 1.323 314 H CB -0.229 29.549 29.762 0.026 0.000 1.381 314 H HN 0.107 nan 8.280 nan 0.000 0.498 315 A N 1.026 123.819 122.820 -0.046 0.000 1.883 315 A HA -0.128 4.193 4.320 0.001 0.000 0.217 315 A C 2.671 180.217 177.584 -0.063 0.000 1.186 315 A CA 2.215 54.196 52.037 -0.094 0.000 0.624 315 A CB -1.489 17.528 19.000 0.030 0.000 0.822 315 A HN 0.630 nan 8.150 nan 0.000 0.444 316 A N -0.226 122.599 122.820 0.009 0.000 1.883 316 A HA 0.105 4.425 4.320 0.001 0.000 0.217 316 A C 2.533 180.100 177.584 -0.028 0.000 1.186 316 A CA 2.382 54.423 52.037 0.006 0.000 0.624 316 A CB -1.093 17.916 19.000 0.015 0.000 0.822 316 A HN 1.134 nan 8.150 nan 0.000 0.444 317 A N -0.283 122.521 122.820 -0.027 0.000 1.902 317 A HA -0.175 4.145 4.320 0.001 0.000 0.217 317 A C 1.927 179.491 177.584 -0.033 0.000 1.181 317 A CA 1.627 53.655 52.037 -0.013 0.000 0.623 317 A CB -0.558 18.454 19.000 0.020 0.000 0.818 317 A HN 0.644 nan 8.150 nan 0.000 0.443 318 E N -0.460 119.677 120.200 -0.106 0.000 2.110 318 E HA -0.150 4.200 4.350 0.001 0.000 0.193 318 E C 1.878 178.443 176.600 -0.059 0.000 0.988 318 E CA 1.191 57.525 56.400 -0.110 0.000 0.804 318 E CB -0.271 29.300 29.700 -0.216 0.000 0.745 318 E HN 0.713 nan 8.360 nan 0.000 0.458 319 I N 0.876 121.415 120.570 -0.051 0.000 2.193 319 I HA -0.213 3.957 4.170 0.001 0.000 0.240 319 I C 2.615 178.752 176.117 0.033 0.000 1.084 319 I CA 0.854 62.143 61.300 -0.019 0.000 1.365 319 I CB -0.300 37.694 38.000 -0.011 0.000 1.064 319 I HN 0.050 nan 8.210 nan 0.000 0.410 320 V N -0.663 119.271 119.914 0.034 0.000 2.626 320 V HA -0.125 3.996 4.120 0.001 0.000 0.252 320 V C 2.500 178.717 176.094 0.205 0.000 1.067 320 V CA 1.449 63.804 62.300 0.091 0.000 1.081 320 V CB -1.381 30.359 31.823 -0.137 0.000 0.686 320 V HN 0.331 nan 8.190 nan 0.000 0.468 321 A N 1.228 124.119 122.820 0.118 0.000 2.076 321 A HA -0.072 4.248 4.320 0.001 0.000 0.220 321 A C 2.262 179.895 177.584 0.082 0.000 1.160 321 A CA 2.168 54.265 52.037 0.101 0.000 0.653 321 A CB -0.830 18.201 19.000 0.050 0.000 0.801 321 A HN 1.351 nan 8.150 nan 0.000 0.455 322 V N -3.416 116.540 119.914 0.070 0.000 3.649 322 V HA 0.437 4.557 4.120 0.001 0.000 0.275 322 V C 0.766 176.895 176.094 0.059 0.000 1.281 322 V CA 0.191 62.515 62.300 0.039 0.000 1.143 322 V CB -0.715 31.106 31.823 -0.004 0.000 0.892 322 V HN 0.399 nan 8.190 nan 0.000 0.441 323 L N 0.000 121.308 121.223 0.142 0.000 2.949 323 L HA 0.000 4.340 4.340 0.001 0.000 0.249 323 L CA 0.000 54.933 54.840 0.156 0.000 0.813 323 L CB 0.000 42.214 42.059 0.258 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502