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 2gtm_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH TDDXXXXYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.353 176.300 0.089 0.000 0.893 5 R CA 0.000 56.147 56.100 0.079 0.000 0.921 5 R CB 0.000 30.360 30.300 0.100 0.000 0.687 6 P HA 0.097 nan 4.420 nan 0.000 0.267 6 P C -0.839 176.532 177.300 0.119 0.000 1.200 6 P CA -0.178 62.937 63.100 0.025 0.000 0.772 6 P CB 0.796 32.430 31.700 -0.109 0.000 0.855 7 T N 1.121 115.702 114.554 0.045 0.000 2.806 7 T HA 0.477 4.900 4.350 0.121 0.000 0.290 7 T C -0.617 174.132 174.700 0.082 0.000 0.966 7 T CA -0.548 61.634 62.100 0.136 0.000 1.060 7 T CB -0.181 68.742 68.868 0.092 0.000 0.927 7 T HN 0.077 nan 8.240 nan 0.000 0.485 8 F N 4.398 124.368 119.950 0.034 0.000 2.422 8 F HA 0.539 5.138 4.527 0.119 0.000 0.333 8 F C 0.075 175.945 175.800 0.116 0.000 1.095 8 F CA -0.890 57.119 58.000 0.015 0.000 1.038 8 F CB 1.226 40.212 39.000 -0.025 0.000 1.156 8 F HN 0.702 nan 8.300 nan 0.000 0.483 9 Y N -0.039 120.345 120.300 0.141 0.000 2.567 9 Y HA 0.850 5.473 4.550 0.122 0.000 0.333 9 Y C -0.719 175.287 175.900 0.176 0.000 1.106 9 Y CA -1.616 56.564 58.100 0.132 0.000 1.157 9 Y CB 1.085 39.589 38.460 0.074 0.000 1.277 9 Y HN 0.463 nan 8.280 nan 0.000 0.490 10 R N 1.629 122.288 120.500 0.265 0.000 2.604 10 R HA 0.484 4.897 4.340 0.121 0.000 0.287 10 R C -1.281 175.185 176.300 0.277 0.000 0.970 10 R CA -0.906 55.316 56.100 0.203 0.000 0.946 10 R CB 1.847 32.255 30.300 0.179 0.000 1.127 10 R HN 0.845 nan 8.270 nan 0.000 0.473 11 Q N 1.111 121.063 119.800 0.254 0.000 2.353 11 Q HA 0.160 4.573 4.340 0.121 0.000 0.275 11 Q C -1.687 174.461 176.000 0.248 0.000 1.029 11 Q CA -0.571 55.381 55.803 0.248 0.000 0.848 11 Q CB 2.415 31.317 28.738 0.274 0.000 1.390 11 Q HN 0.585 nan 8.270 nan 0.000 0.401 12 E N 3.517 123.829 120.200 0.188 0.000 2.174 12 E HA 0.367 4.790 4.350 0.121 0.000 0.282 12 E C -1.296 175.394 176.600 0.150 0.000 0.992 12 E CA -0.569 55.944 56.400 0.187 0.000 0.803 12 E CB 0.811 30.591 29.700 0.134 0.000 1.090 12 E HN 0.337 nan 8.360 nan 0.000 0.396 13 L N 5.178 126.515 121.223 0.191 0.000 2.442 13 L HA 0.276 4.688 4.340 0.121 0.000 0.261 13 L C -0.716 176.243 176.870 0.148 0.000 1.000 13 L CA -0.568 54.332 54.840 0.101 0.000 0.882 13 L CB 0.688 42.706 42.059 -0.067 0.000 1.207 13 L HN 0.668 nan 8.230 nan 0.000 0.443 14 N N 3.819 122.579 118.700 0.100 0.000 2.696 14 N HA -0.231 4.582 4.740 0.121 0.000 0.256 14 N C 0.521 176.095 175.510 0.106 0.000 1.031 14 N CA 0.955 54.060 53.050 0.091 0.000 0.730 14 N CB -0.657 37.880 38.487 0.084 0.000 0.894 14 N HN 0.784 nan 8.380 nan 0.000 0.544 15 K N -4.177 116.284 120.400 0.102 0.000 3.547 15 K HA -0.232 4.161 4.320 0.121 0.000 0.309 15 K C 0.036 176.696 176.600 0.100 0.000 1.324 15 K CA 1.747 58.086 56.287 0.086 0.000 0.988 15 K CB -2.023 30.511 32.500 0.058 0.000 1.261 15 K HN 0.722 nan 8.250 nan 0.000 0.444 16 T N -0.642 114.010 114.554 0.163 0.000 2.771 16 T HA 0.662 5.085 4.350 0.121 0.000 0.281 16 T C 0.256 175.114 174.700 0.263 0.000 0.982 16 T CA -0.917 61.281 62.100 0.164 0.000 0.978 16 T CB 1.357 70.344 68.868 0.198 0.000 0.930 16 T HN 0.173 nan 8.240 nan 0.000 0.447 17 I N 3.436 124.098 120.570 0.153 0.000 2.471 17 I HA 0.250 4.493 4.170 0.121 0.000 0.286 17 I C -0.458 175.770 176.117 0.186 0.000 1.079 17 I CA -0.432 60.989 61.300 0.201 0.000 1.398 17 I CB 0.489 38.563 38.000 0.125 0.000 1.403 17 I HN 0.609 nan 8.210 nan 0.000 0.530 18 W N 5.655 127.043 121.300 0.146 0.000 2.520 18 W HA 0.436 5.169 4.660 0.120 0.000 0.323 18 W C -0.106 176.479 176.519 0.109 0.000 1.062 18 W CA -0.431 57.038 57.345 0.206 0.000 1.215 18 W CB 1.050 30.602 29.460 0.153 0.000 1.340 18 W HN 0.325 nan 8.180 nan 0.000 0.516 19 E N 3.011 123.372 120.200 0.268 0.000 2.267 19 E HA 0.377 4.800 4.350 0.121 0.000 0.248 19 E C -1.076 175.562 176.600 0.063 0.000 0.899 19 E CA -0.572 55.914 56.400 0.143 0.000 0.764 19 E CB 1.583 31.404 29.700 0.202 0.000 1.227 19 E HN 0.337 nan 8.360 nan 0.000 0.421 20 V N 0.396 120.191 119.914 -0.198 0.000 2.962 20 V HA 0.667 4.860 4.120 0.121 0.000 0.313 20 V C -2.852 172.693 176.094 -0.916 0.000 1.099 20 V CA -3.037 58.947 62.300 -0.527 0.000 0.971 20 V CB 1.904 33.547 31.823 -0.299 0.000 1.028 20 V HN 0.286 nan 8.190 nan 0.000 0.430 21 P HA 0.131 nan 4.420 nan 0.000 0.266 21 P C 0.611 177.697 177.300 -0.356 0.000 1.193 21 P CA 0.204 62.678 63.100 -1.043 0.000 0.770 21 P CB 0.448 31.591 31.700 -0.930 0.000 0.836 22 E N 2.303 122.397 120.200 -0.178 0.000 2.268 22 E HA -0.210 4.213 4.350 0.121 0.000 0.195 22 E C 1.842 178.398 176.600 -0.073 0.000 0.995 22 E CA 0.725 57.145 56.400 0.032 0.000 0.836 22 E CB -0.204 29.482 29.700 -0.023 0.000 0.763 22 E HN 0.462 nan 8.360 nan 0.000 0.491 23 R N 0.498 120.836 120.500 -0.270 0.000 2.153 23 R HA -0.178 4.235 4.340 0.121 0.000 0.252 23 R C 0.137 176.155 176.300 -0.470 0.000 1.158 23 R CA 1.200 57.032 56.100 -0.446 0.000 0.975 23 R CB -0.107 29.731 30.300 -0.770 0.000 0.871 23 R HN 0.091 nan 8.270 nan 0.000 0.450 24 Y N 1.223 121.518 120.300 -0.007 0.000 2.353 24 Y HA 0.304 4.926 4.550 0.121 0.000 0.340 24 Y C 0.060 176.075 175.900 0.191 0.000 0.972 24 Y CA -0.919 57.217 58.100 0.060 0.000 1.157 24 Y CB 1.373 39.851 38.460 0.029 0.000 1.157 24 Y HN 0.023 nan 8.280 nan 0.000 0.495 25 Q N 1.670 121.655 119.800 0.308 0.000 2.416 25 Q HA 0.330 4.743 4.340 0.121 0.000 0.279 25 Q C -0.355 175.785 176.000 0.234 0.000 1.101 25 Q CA -0.993 54.959 55.803 0.248 0.000 0.830 25 Q CB 1.749 30.595 28.738 0.179 0.000 1.402 25 Q HN 0.720 nan 8.270 nan 0.000 0.445 26 N N 0.330 119.115 118.700 0.142 0.000 2.727 26 N HA -0.183 4.630 4.740 0.121 0.000 0.251 26 N C -0.833 174.727 175.510 0.083 0.000 1.040 26 N CA 0.487 53.590 53.050 0.090 0.000 0.712 26 N CB -1.527 37.000 38.487 0.067 0.000 0.912 26 N HN 0.493 nan 8.380 nan 0.000 0.545 27 L N 0.000 121.267 121.223 0.073 0.000 2.499 27 L HA 0.149 4.562 4.340 0.121 0.000 0.273 27 L C 0.938 177.758 176.870 -0.084 0.000 1.195 27 L CA 0.547 55.366 54.840 -0.035 0.000 0.882 27 L CB 0.704 42.697 42.059 -0.110 0.000 1.133 27 L HN 0.243 nan 8.230 nan 0.000 0.483 28 S N 4.728 120.360 115.700 -0.113 0.000 2.776 28 S HA 0.469 5.012 4.470 0.121 0.000 0.284 28 S C -2.563 171.975 174.600 -0.104 0.000 1.160 28 S CA -1.306 56.846 58.200 -0.080 0.000 1.051 28 S CB 1.532 64.718 63.200 -0.023 0.000 1.037 28 S HN 0.217 nan 8.310 nan 0.000 0.485 29 P HA 0.090 nan 4.420 nan 0.000 0.265 29 P C 0.224 177.516 177.300 -0.015 0.000 1.193 29 P CA -0.148 62.905 63.100 -0.079 0.000 0.765 29 P CB 0.854 32.532 31.700 -0.037 0.000 0.823 30 V N 1.754 121.677 119.914 0.014 0.000 3.048 30 V HA 0.437 4.630 4.120 0.121 0.000 0.241 30 V C 0.976 177.127 176.094 0.095 0.000 1.129 30 V CA 1.461 63.789 62.300 0.048 0.000 1.128 30 V CB -0.068 31.782 31.823 0.045 0.000 0.849 30 V HN 0.893 nan 8.190 nan 0.000 0.475 31 G N -0.153 108.708 108.800 0.102 0.000 2.333 31 G HA2 0.471 4.504 3.960 0.121 0.000 0.288 31 G HA3 0.471 4.504 3.960 0.121 0.000 0.288 31 G C -0.988 173.975 174.900 0.105 0.000 1.286 31 G CA 0.303 45.472 45.100 0.114 0.000 0.865 31 G HN 0.726 nan 8.290 nan 0.000 0.506 32 S N -1.970 113.771 115.700 0.068 0.000 2.643 32 S HA 0.978 5.521 4.470 0.121 0.000 0.270 32 S C -0.112 174.477 174.600 -0.018 0.000 1.166 32 S CA 0.440 58.664 58.200 0.040 0.000 0.815 32 S CB 1.543 64.769 63.200 0.043 0.000 1.139 32 S HN 2.562 nan 8.310 nan 0.000 0.472 33 G N -0.891 107.871 108.800 -0.064 0.000 2.663 33 G HA2 0.701 4.733 3.960 0.121 0.000 0.299 33 G HA3 0.701 4.733 3.960 0.121 0.000 0.299 33 G C 0.444 175.222 174.900 -0.203 0.000 1.372 33 G CA -0.140 44.867 45.100 -0.155 0.000 0.781 33 G HN 1.370 nan 8.290 nan 0.000 0.491 34 A N -1.230 121.373 122.820 -0.362 0.000 2.066 34 A HA 0.184 4.576 4.320 0.121 0.000 0.218 34 A C 1.486 178.953 177.584 -0.196 0.000 1.157 34 A CA 1.214 53.063 52.037 -0.313 0.000 0.670 34 A CB -0.515 18.241 19.000 -0.406 0.000 0.804 34 A HN 0.631 nan 8.150 nan 0.000 0.453 35 Y N -1.146 118.991 120.300 -0.272 0.000 2.462 35 Y HA 0.401 5.025 4.550 0.124 0.000 0.261 35 Y C 1.356 177.088 175.900 -0.280 0.000 1.146 35 Y CA -0.326 57.556 58.100 -0.362 0.000 1.283 35 Y CB 0.411 38.516 38.460 -0.592 0.000 1.090 35 Y HN 0.457 nan 8.280 nan 0.000 0.526 36 G N -0.075 108.680 108.800 -0.075 0.000 2.317 36 G HA2 0.352 4.385 3.960 0.121 0.000 0.293 36 G HA3 0.352 4.385 3.960 0.121 0.000 0.293 36 G C -1.612 173.266 174.900 -0.037 0.000 1.287 36 G CA -0.566 44.475 45.100 -0.097 0.000 0.850 36 G HN 0.008 nan 8.290 nan 0.000 0.515 37 S N -1.729 113.971 115.700 0.001 0.000 2.595 37 S HA 0.849 5.392 4.470 0.121 0.000 0.281 37 S C -1.180 173.623 174.600 0.339 0.000 1.117 37 S CA -0.838 57.459 58.200 0.161 0.000 0.873 37 S CB 2.107 65.443 63.200 0.227 0.000 1.108 37 S HN 1.335 nan 8.310 nan 0.000 0.477 38 V N 0.702 120.812 119.914 0.327 0.000 2.638 38 V HA 0.560 4.752 4.120 0.121 0.000 0.306 38 V C -0.595 175.578 176.094 0.132 0.000 1.052 38 V CA -0.572 61.899 62.300 0.285 0.000 0.885 38 V CB 1.408 33.327 31.823 0.159 0.000 0.999 38 V HN 1.193 nan 8.190 nan 0.000 0.424 39 C N 3.120 122.417 119.300 -0.006 0.000 2.493 39 C HA 0.869 5.401 4.460 0.121 0.000 0.326 39 C C 0.803 175.757 174.990 -0.060 0.000 1.200 39 C CA -0.801 58.101 59.018 -0.194 0.000 1.739 39 C CB 1.409 28.785 27.740 -0.607 0.000 2.300 39 C HN 1.025 nan 8.230 nan 0.000 0.500 40 A N 1.782 124.579 122.820 -0.038 0.000 2.371 40 A HA 0.788 5.181 4.320 0.121 0.000 0.257 40 A C 0.056 177.658 177.584 0.031 0.000 1.089 40 A CA 0.259 52.306 52.037 0.017 0.000 0.794 40 A CB 0.256 19.277 19.000 0.035 0.000 1.029 40 A HN 1.585 nan 8.150 nan 0.000 0.488 41 A N 0.514 123.393 122.820 0.098 0.000 2.602 41 A HA 0.675 5.068 4.320 0.121 0.000 0.290 41 A C -1.355 176.386 177.584 0.261 0.000 1.114 41 A CA -0.472 51.671 52.037 0.177 0.000 0.683 41 A CB 0.780 19.895 19.000 0.193 0.000 1.281 41 A HN 1.415 nan 8.150 nan 0.000 0.416 42 F N 1.408 121.445 119.950 0.146 0.000 2.411 42 F HA 0.544 5.145 4.527 0.124 0.000 0.352 42 F C -0.351 175.542 175.800 0.156 0.000 1.123 42 F CA -0.694 57.383 58.000 0.129 0.000 1.044 42 F CB 1.230 40.273 39.000 0.072 0.000 1.135 42 F HN 0.536 nan 8.300 nan 0.000 0.461 43 D N 3.876 123.978 120.400 -0.498 0.000 2.359 43 D HA 0.122 4.835 4.640 0.121 0.000 0.230 43 D C 1.119 177.016 176.300 -0.673 0.000 1.118 43 D CA -0.040 53.745 54.000 -0.358 0.000 0.844 43 D CB 1.394 42.133 40.800 -0.101 0.000 1.059 43 D HN 0.673 nan 8.370 nan 0.000 0.493 44 T N 1.192 115.514 114.554 -0.387 0.000 2.995 44 T HA -0.085 4.337 4.350 0.121 0.000 0.269 44 T C 1.595 176.187 174.700 -0.179 0.000 1.091 44 T CA 0.737 62.723 62.100 -0.190 0.000 1.128 44 T CB 0.022 68.888 68.868 -0.004 0.000 0.891 44 T HN 0.294 nan 8.240 nan 0.000 0.492 45 K N 1.103 121.373 120.400 -0.215 0.000 2.057 45 K HA -0.059 4.334 4.320 0.121 0.000 0.206 45 K C 2.553 179.075 176.600 -0.129 0.000 1.050 45 K CA 1.823 58.021 56.287 -0.149 0.000 0.935 45 K CB -0.218 32.197 32.500 -0.142 0.000 0.715 45 K HN 0.642 nan 8.250 nan 0.000 0.439 46 T N -3.649 110.806 114.554 -0.165 0.000 3.040 46 T HA 0.167 4.590 4.350 0.121 0.000 0.250 46 T C 1.165 175.706 174.700 -0.264 0.000 1.058 46 T CA 0.401 62.421 62.100 -0.133 0.000 0.988 46 T CB 0.657 69.517 68.868 -0.014 0.000 0.993 46 T HN 0.286 nan 8.240 nan 0.000 0.519 47 G N 1.146 109.737 108.800 -0.349 0.000 2.283 47 G HA2 -0.242 3.791 3.960 0.121 0.000 0.280 47 G HA3 -0.242 3.791 3.960 0.121 0.000 0.280 47 G C -0.148 174.476 174.900 -0.459 0.000 1.029 47 G CA 0.645 45.521 45.100 -0.374 0.000 0.840 47 G HN 0.823 nan 8.290 nan 0.000 0.505 48 H N -1.799 117.071 119.070 -0.332 0.000 2.834 48 H HA 0.697 5.326 4.556 0.121 0.000 0.369 48 H C 0.394 175.629 175.328 -0.155 0.000 1.174 48 H CA -1.101 54.875 56.048 -0.119 0.000 1.165 48 H CB 1.253 31.017 29.762 0.004 0.000 1.820 48 H HN 0.180 nan 8.280 nan 0.000 0.558 49 R N 1.013 121.640 120.500 0.212 0.000 2.428 49 R HA 0.471 4.884 4.340 0.121 0.000 0.294 49 R C -1.007 175.383 176.300 0.149 0.000 1.000 49 R CA -0.632 55.580 56.100 0.186 0.000 0.960 49 R CB 1.085 31.519 30.300 0.223 0.000 1.076 49 R HN 0.404 nan 8.270 nan 0.000 0.475 50 V N -0.871 119.121 119.914 0.132 0.000 3.141 50 V HA 0.928 5.121 4.120 0.121 0.000 0.312 50 V C -0.918 175.219 176.094 0.072 0.000 1.157 50 V CA -1.204 61.155 62.300 0.099 0.000 1.041 50 V CB 1.961 33.840 31.823 0.093 0.000 1.071 50 V HN 0.812 nan 8.190 nan 0.000 0.441 51 A N 1.245 124.093 122.820 0.046 0.000 2.337 51 A HA 0.902 5.295 4.320 0.121 0.000 0.329 51 A C -0.706 176.895 177.584 0.028 0.000 1.146 51 A CA -0.705 51.358 52.037 0.044 0.000 0.800 51 A CB 1.590 20.621 19.000 0.052 0.000 1.220 51 A HN 1.441 nan 8.150 nan 0.000 0.472 52 V N 2.146 122.104 119.914 0.072 0.000 2.487 52 V HA 0.483 4.676 4.120 0.121 0.000 0.298 52 V C -0.087 176.185 176.094 0.296 0.000 1.028 52 V CA -0.654 61.731 62.300 0.141 0.000 0.860 52 V CB 1.541 33.496 31.823 0.219 0.000 0.991 52 V HN 0.935 nan 8.190 nan 0.000 0.427 53 K N 3.952 124.451 120.400 0.165 0.000 2.274 53 K HA 0.517 4.910 4.320 0.121 0.000 0.262 53 K C -0.581 175.943 176.600 -0.127 0.000 0.961 53 K CA -0.712 55.644 56.287 0.114 0.000 0.833 53 K CB 1.445 33.961 32.500 0.027 0.000 1.102 53 K HN 0.663 nan 8.250 nan 0.000 0.436 54 K N 6.537 126.726 120.400 -0.353 0.000 2.281 54 K HA 0.238 4.631 4.320 0.121 0.000 0.272 54 K C -0.596 175.645 176.600 -0.599 0.000 1.048 54 K CA -0.561 55.188 56.287 -0.896 0.000 0.898 54 K CB 0.603 32.195 32.500 -1.514 0.000 1.128 54 K HN 0.634 nan 8.250 nan 0.000 0.460 55 L N 2.902 123.786 121.223 -0.564 0.000 2.455 55 L HA 0.031 4.443 4.340 0.121 0.000 0.272 55 L C 0.660 177.302 176.870 -0.381 0.000 1.174 55 L CA -0.062 54.540 54.840 -0.397 0.000 0.869 55 L CB 1.177 43.003 42.059 -0.389 0.000 1.130 55 L HN 0.652 nan 8.230 nan 0.000 0.474 56 S N 5.409 120.954 115.700 -0.257 0.000 2.422 56 S HA 0.157 4.700 4.470 0.121 0.000 0.283 56 S C 0.382 174.900 174.600 -0.136 0.000 1.163 56 S CA -0.560 57.527 58.200 -0.188 0.000 1.054 56 S CB -0.178 62.962 63.200 -0.099 0.000 0.967 56 S HN 0.655 nan 8.310 nan 0.000 0.499 57 R N 3.183 123.566 120.500 -0.194 0.000 3.205 57 R HA -0.099 4.313 4.340 0.121 0.000 0.249 57 R C -2.208 173.960 176.300 -0.220 0.000 0.937 57 R CA 0.649 56.636 56.100 -0.187 0.000 0.641 57 R CB -2.116 28.084 30.300 -0.167 0.000 1.114 57 R HN 0.584 nan 8.270 nan 0.000 0.451 58 P HA -0.136 nan 4.420 nan 0.000 0.220 58 P C 0.502 177.291 177.300 -0.851 0.000 1.148 58 P CA 1.344 63.959 63.100 -0.808 0.000 0.803 58 P CB 0.040 30.938 31.700 -1.337 0.000 0.782 59 F N -0.907 118.981 119.950 -0.102 0.000 2.881 59 F HA 0.388 4.984 4.527 0.116 0.000 0.343 59 F C 2.002 177.746 175.800 -0.093 0.000 1.233 59 F CA -0.595 57.358 58.000 -0.077 0.000 1.262 59 F CB -0.510 38.425 39.000 -0.108 0.000 0.980 59 F HN -0.157 nan 8.300 nan 0.000 0.506 60 Q N 0.805 120.563 119.800 -0.069 0.000 2.331 60 Q HA 0.048 4.460 4.340 0.121 0.000 0.203 60 Q C 0.497 176.418 176.000 -0.131 0.000 0.944 60 Q CA 0.727 56.426 55.803 -0.173 0.000 0.892 60 Q CB 0.500 28.986 28.738 -0.420 0.000 0.983 60 Q HN 0.457 nan 8.270 nan 0.000 0.482 61 S N -1.716 113.951 115.700 -0.055 0.000 2.625 61 S HA 0.222 4.765 4.470 0.121 0.000 0.271 61 S C 0.813 175.481 174.600 0.112 0.000 1.161 61 S CA -0.663 57.551 58.200 0.023 0.000 0.820 61 S CB 0.204 63.405 63.200 0.001 0.000 1.137 61 S HN 0.250 nan 8.310 nan 0.000 0.470 62 I N 0.245 120.888 120.570 0.122 0.000 2.493 62 I HA -0.003 4.240 4.170 0.121 0.000 0.254 62 I C 1.973 178.128 176.117 0.063 0.000 1.160 62 I CA 1.782 63.189 61.300 0.179 0.000 1.445 62 I CB -0.902 37.238 38.000 0.234 0.000 1.086 62 I HN 0.798 nan 8.210 nan 0.000 0.433 63 I N 1.102 121.703 120.570 0.053 0.000 2.286 63 I HA -0.221 4.021 4.170 0.121 0.000 0.245 63 I C 2.494 178.558 176.117 -0.089 0.000 1.104 63 I CA 1.621 62.906 61.300 -0.024 0.000 1.397 63 I CB -0.770 37.222 38.000 -0.013 0.000 1.072 63 I HN 0.009 nan 8.210 nan 0.000 0.417 64 H N 1.415 120.399 119.070 -0.143 0.000 2.352 64 H HA 0.002 4.631 4.556 0.123 0.000 0.299 64 H C 2.345 177.549 175.328 -0.206 0.000 1.097 64 H CA 1.893 57.822 56.048 -0.200 0.000 1.311 64 H CB -0.562 29.093 29.762 -0.178 0.000 1.377 64 H HN 0.541 nan 8.280 nan 0.000 0.504 65 A N 0.572 123.415 122.820 0.039 0.000 1.898 65 A HA -0.169 4.223 4.320 0.121 0.000 0.216 65 A C 2.219 179.697 177.584 -0.177 0.000 1.181 65 A CA 1.666 53.794 52.037 0.151 0.000 0.620 65 A CB -0.387 18.830 19.000 0.363 0.000 0.819 65 A HN 0.379 nan 8.150 nan 0.000 0.442 66 K N -0.537 119.512 120.400 -0.586 0.000 2.057 66 K HA -0.103 4.289 4.320 0.121 0.000 0.206 66 K C 2.303 178.636 176.600 -0.445 0.000 1.050 66 K CA 1.168 56.851 56.287 -1.007 0.000 0.935 66 K CB -0.174 31.674 32.500 -1.088 0.000 0.715 66 K HN 0.385 nan 8.250 nan 0.000 0.439 67 R N -0.191 120.105 120.500 -0.339 0.000 2.091 67 R HA -0.101 4.312 4.340 0.121 0.000 0.238 67 R C 2.237 178.394 176.300 -0.238 0.000 1.136 67 R CA 1.982 57.900 56.100 -0.303 0.000 0.959 67 R CB -0.336 29.671 30.300 -0.489 0.000 0.856 67 R HN 0.269 nan 8.270 nan 0.000 0.437 68 T N -0.056 114.363 114.554 -0.225 0.000 2.674 68 T HA -0.212 4.211 4.350 0.121 0.000 0.265 68 T C 1.457 176.142 174.700 -0.025 0.000 1.039 68 T CA 1.483 63.487 62.100 -0.160 0.000 1.150 68 T CB -0.433 68.296 68.868 -0.232 0.000 0.864 68 T HN 0.361 nan 8.240 nan 0.000 0.427 69 Y N 1.968 122.208 120.300 -0.100 0.000 2.181 69 Y HA -0.178 4.459 4.550 0.145 0.000 0.288 69 Y C 2.781 178.546 175.900 -0.225 0.000 1.146 69 Y CA 1.693 59.731 58.100 -0.104 0.000 1.164 69 Y CB -0.091 38.309 38.460 -0.100 0.000 0.982 69 Y HN -0.013 nan 8.280 nan 0.000 0.515 70 R N 0.602 120.961 120.500 -0.235 0.000 2.080 70 R HA -0.260 4.152 4.340 0.121 0.000 0.236 70 R C 2.335 178.573 176.300 -0.104 0.000 1.137 70 R CA 2.198 58.219 56.100 -0.130 0.000 0.943 70 R CB -0.509 29.866 30.300 0.125 0.000 0.846 70 R HN 0.536 nan 8.270 nan 0.000 0.431 71 E N 0.305 120.460 120.200 -0.074 0.000 2.077 71 E HA -0.202 4.221 4.350 0.121 0.000 0.193 71 E C 2.141 178.704 176.600 -0.062 0.000 0.989 71 E CA 1.116 57.498 56.400 -0.031 0.000 0.800 71 E CB -0.082 29.627 29.700 0.016 0.000 0.746 71 E HN 0.415 nan 8.360 nan 0.000 0.452 72 L N 0.490 121.654 121.223 -0.098 0.000 2.017 72 L HA -0.196 4.217 4.340 0.121 0.000 0.208 72 L C 2.695 179.511 176.870 -0.091 0.000 1.073 72 L CA 1.105 55.894 54.840 -0.084 0.000 0.745 72 L CB -0.247 41.781 42.059 -0.051 0.000 0.894 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N -0.295 120.065 120.500 -0.234 0.000 2.083 73 R HA -0.216 4.196 4.340 0.121 0.000 0.237 73 R C 2.086 178.446 176.300 0.100 0.000 1.137 73 R CA 1.490 57.498 56.100 -0.155 0.000 0.951 73 R CB -1.135 28.887 30.300 -0.463 0.000 0.851 73 R HN 0.308 nan 8.270 nan 0.000 0.434 74 L N 0.926 122.179 121.223 0.050 0.000 2.027 74 L HA -0.096 4.317 4.340 0.121 0.000 0.206 74 L C 2.266 179.139 176.870 0.005 0.000 1.074 74 L CA 1.551 56.372 54.840 -0.032 0.000 0.745 74 L CB -0.408 41.607 42.059 -0.073 0.000 0.898 74 L HN 0.084 nan 8.230 nan 0.000 0.433 75 L N -0.827 120.404 121.223 0.014 0.000 2.093 75 L HA -0.185 4.228 4.340 0.121 0.000 0.208 75 L C 2.551 179.481 176.870 0.100 0.000 1.085 75 L CA 1.169 56.029 54.840 0.034 0.000 0.755 75 L CB -0.591 41.468 42.059 0.001 0.000 0.904 75 L HN 0.266 nan 8.230 nan 0.000 0.435 76 K N -0.775 119.706 120.400 0.134 0.000 2.152 76 K HA -0.251 4.142 4.320 0.121 0.000 0.206 76 K C 2.022 178.746 176.600 0.206 0.000 1.048 76 K CA 1.445 57.862 56.287 0.217 0.000 0.933 76 K CB -0.179 32.457 32.500 0.227 0.000 0.721 76 K HN 0.283 nan 8.250 nan 0.000 0.447 77 H N -0.242 118.893 119.070 0.107 0.000 2.436 77 H HA 0.094 4.978 4.556 0.546 0.000 0.294 77 H C 0.130 175.536 175.328 0.130 0.000 1.048 77 H CA 0.559 56.673 56.048 0.109 0.000 1.353 77 H CB 0.304 30.098 29.762 0.054 0.000 1.414 77 H HN -0.086 nan 8.280 nan 0.000 0.536 78 M N 2.071 121.772 119.600 0.169 0.000 2.292 78 M HA 0.109 4.661 4.480 0.121 0.000 0.342 78 M C -0.652 175.718 176.300 0.117 0.000 1.538 78 M CA 0.717 56.141 55.300 0.206 0.000 1.163 78 M CB 0.157 32.839 32.600 0.136 0.000 1.823 78 M HN 0.179 nan 8.290 nan 0.000 0.462 79 K N 3.310 123.777 120.400 0.112 0.000 2.646 79 K HA 0.447 4.840 4.320 0.121 0.000 0.210 79 K C -1.085 175.388 176.600 -0.211 0.000 1.020 79 K CA -0.388 55.891 56.287 -0.014 0.000 1.040 79 K CB 1.291 33.806 32.500 0.025 0.000 1.253 79 K HN 0.682 nan 8.250 nan 0.000 0.532 80 H N -0.166 118.656 119.070 -0.413 0.000 3.085 80 H HA 0.076 4.703 4.556 0.118 0.000 0.356 80 H C 0.010 175.171 175.328 -0.279 0.000 1.178 80 H CA -0.504 55.222 56.048 -0.537 0.000 1.214 80 H CB 1.539 30.639 29.762 -1.104 0.000 1.881 80 H HN 0.296 nan 8.280 nan 0.000 0.538 81 E N 1.722 121.750 120.200 -0.287 0.000 2.160 81 E HA -0.127 4.296 4.350 0.121 0.000 0.195 81 E C 0.295 176.896 176.600 0.002 0.000 0.991 81 E CA 1.577 57.897 56.400 -0.132 0.000 0.810 81 E CB -0.030 29.543 29.700 -0.211 0.000 0.742 81 E HN 0.563 nan 8.360 nan 0.000 0.466 82 N N -0.183 118.651 118.700 0.223 0.000 2.273 82 N HA 0.171 4.984 4.740 0.121 0.000 0.231 82 N C -1.318 174.162 175.510 -0.049 0.000 1.134 82 N CA -0.130 52.951 53.050 0.051 0.000 0.856 82 N CB 1.159 39.646 38.487 -0.000 0.000 1.068 82 N HN -0.129 nan 8.380 nan 0.000 0.510 83 V N 1.206 121.104 119.914 -0.026 0.000 2.686 83 V HA 0.300 4.493 4.120 0.121 0.000 0.306 83 V C -0.267 175.824 176.094 -0.004 0.000 1.065 83 V CA -0.951 61.316 62.300 -0.055 0.000 0.894 83 V CB 2.274 34.041 31.823 -0.093 0.000 1.004 83 V HN 0.092 nan 8.190 nan 0.000 0.424 84 I N 3.726 124.298 120.570 0.004 0.000 2.618 84 I HA 0.426 4.669 4.170 0.121 0.000 0.284 84 I C 0.961 177.093 176.117 0.025 0.000 1.146 84 I CA 1.083 62.399 61.300 0.026 0.000 1.425 84 I CB 0.827 38.838 38.000 0.019 0.000 1.383 84 I HN 0.851 nan 8.210 nan 0.000 0.562 85 G N 6.538 115.358 108.800 0.033 0.000 3.105 85 G HA2 0.662 4.695 3.960 0.121 0.000 0.277 85 G HA3 0.662 4.695 3.960 0.121 0.000 0.277 85 G C -1.150 173.761 174.900 0.018 0.000 1.375 85 G CA -0.765 44.358 45.100 0.039 0.000 0.962 85 G HN 0.408 nan 8.290 nan 0.000 0.541 86 L N 1.008 122.268 121.223 0.062 0.000 2.275 86 L HA 0.351 4.764 4.340 0.121 0.000 0.288 86 L C 1.009 177.953 176.870 0.123 0.000 1.046 86 L CA -0.540 54.325 54.840 0.043 0.000 0.805 86 L CB 1.739 43.817 42.059 0.032 0.000 1.193 86 L HN 0.420 nan 8.230 nan 0.000 0.426 87 L N 1.573 122.812 121.223 0.026 0.000 2.307 87 L HA 0.172 4.585 4.340 0.121 0.000 0.211 87 L C 0.094 177.112 176.870 0.246 0.000 1.099 87 L CA 0.775 55.672 54.840 0.095 0.000 0.816 87 L CB 0.049 42.093 42.059 -0.026 0.000 0.952 87 L HN 0.651 nan 8.230 nan 0.000 0.455 88 D N -1.999 118.434 120.400 0.056 0.000 2.683 88 D HA 0.401 5.113 4.640 0.121 0.000 0.246 88 D C -1.689 174.384 176.300 -0.378 0.000 1.238 88 D CA -0.180 53.813 54.000 -0.013 0.000 0.759 88 D CB 2.595 43.555 40.800 0.266 0.000 1.349 88 D HN -0.295 nan 8.370 nan 0.000 0.426 89 V N 2.784 122.442 119.914 -0.426 0.000 2.851 89 V HA 0.896 5.089 4.120 0.121 0.000 0.307 89 V C -1.725 174.390 176.094 0.036 0.000 1.129 89 V CA -0.482 61.623 62.300 -0.324 0.000 0.932 89 V CB 1.341 32.868 31.823 -0.494 0.000 1.024 89 V HN 0.551 nan 8.190 nan 0.000 0.426 90 F N 2.560 122.567 119.950 0.094 0.000 2.686 90 F HA 0.915 5.515 4.527 0.123 0.000 0.311 90 F C -0.850 175.153 175.800 0.337 0.000 1.128 90 F CA -0.523 57.604 58.000 0.211 0.000 0.946 90 F CB 1.716 40.855 39.000 0.232 0.000 1.336 90 F HN 0.605 nan 8.300 nan 0.000 0.457 91 T N 1.361 116.302 114.554 0.646 0.000 2.956 91 T HA 0.495 4.918 4.350 0.121 0.000 0.312 91 T C -2.421 172.459 174.700 0.300 0.000 1.151 91 T CA -1.628 60.808 62.100 0.559 0.000 1.024 91 T CB 2.010 71.220 68.868 0.570 0.000 1.140 91 T HN 0.588 nan 8.240 nan 0.000 0.473 92 P HA 0.186 nan 4.420 nan 0.000 0.229 92 P C 0.460 177.607 177.300 -0.255 0.000 1.160 92 P CA 0.077 62.807 63.100 -0.617 0.000 0.777 92 P CB -0.197 31.226 31.700 -0.463 0.000 0.814 93 A N 2.060 124.909 122.820 0.048 0.000 2.546 93 A HA 0.038 4.431 4.320 0.121 0.000 0.243 93 A C 1.545 179.187 177.584 0.096 0.000 1.063 93 A CA -0.044 52.065 52.037 0.121 0.000 0.757 93 A CB 0.087 19.276 19.000 0.315 0.000 0.991 93 A HN 0.171 nan 8.150 nan 0.000 0.503 94 R N 1.532 122.065 120.500 0.055 0.000 2.290 94 R HA 0.107 4.520 4.340 0.121 0.000 0.197 94 R C 0.278 176.632 176.300 0.089 0.000 0.913 94 R CA 0.915 57.055 56.100 0.067 0.000 1.040 94 R CB -0.698 29.621 30.300 0.032 0.000 0.992 94 R HN 0.832 nan 8.270 nan 0.000 0.500 95 S N -0.834 114.892 115.700 0.043 0.000 2.651 95 S HA 0.286 4.829 4.470 0.121 0.000 0.279 95 S C 0.699 175.092 174.600 -0.345 0.000 1.148 95 S CA -0.994 57.176 58.200 -0.049 0.000 0.837 95 S CB 1.515 64.684 63.200 -0.052 0.000 1.138 95 S HN 0.030 nan 8.310 nan 0.000 0.478 96 L N 0.498 121.301 121.223 -0.700 0.000 2.081 96 L HA -0.118 4.294 4.340 0.121 0.000 0.212 96 L C 2.314 178.983 176.870 -0.335 0.000 1.080 96 L CA 2.215 56.528 54.840 -0.878 0.000 0.754 96 L CB -0.583 41.099 42.059 -0.628 0.000 0.893 96 L HN 0.946 nan 8.230 nan 0.000 0.433 97 E N 0.149 120.229 120.200 -0.200 0.000 2.204 97 E HA -0.173 4.250 4.350 0.121 0.000 0.194 97 E C 1.473 178.041 176.600 -0.053 0.000 0.989 97 E CA 0.971 57.309 56.400 -0.104 0.000 0.824 97 E CB 0.132 29.787 29.700 -0.075 0.000 0.756 97 E HN 0.521 nan 8.360 nan 0.000 0.477 98 E N -0.644 119.538 120.200 -0.030 0.000 2.465 98 E HA 0.005 4.428 4.350 0.121 0.000 0.195 98 E C -0.469 176.198 176.600 0.111 0.000 1.028 98 E CA -0.339 56.075 56.400 0.024 0.000 0.899 98 E CB 0.114 29.826 29.700 0.021 0.000 1.032 98 E HN 0.115 nan 8.360 nan 0.000 0.468 99 F N 2.339 122.228 119.950 -0.102 0.000 2.434 99 F HA 0.202 4.799 4.527 0.118 0.000 0.358 99 F C 0.639 176.485 175.800 0.077 0.000 1.136 99 F CA -0.437 57.550 58.000 -0.021 0.000 1.157 99 F CB 0.325 39.231 39.000 -0.156 0.000 1.167 99 F HN -0.207 nan 8.300 nan 0.000 0.539 100 N N 2.743 121.409 118.700 -0.057 0.000 2.081 100 N HA 0.088 4.901 4.740 0.121 0.000 0.230 100 N C -1.669 173.750 175.510 -0.152 0.000 1.351 100 N CA 0.008 53.020 53.050 -0.063 0.000 0.840 100 N CB 0.420 38.903 38.487 -0.007 0.000 1.189 100 N HN 0.435 nan 8.380 nan 0.000 0.503 101 D N -0.179 120.132 120.400 -0.149 0.000 2.857 101 D HA 0.398 5.111 4.640 0.121 0.000 0.227 101 D C -1.021 175.253 176.300 -0.043 0.000 1.192 101 D CA -0.275 53.626 54.000 -0.166 0.000 0.857 101 D CB 2.952 43.725 40.800 -0.046 0.000 1.645 101 D HN -0.269 nan 8.370 nan 0.000 0.482 102 V N 2.417 122.179 119.914 -0.253 0.000 2.577 102 V HA 0.401 4.594 4.120 0.121 0.000 0.303 102 V C -1.236 174.604 176.094 -0.424 0.000 1.042 102 V CA -0.693 61.532 62.300 -0.126 0.000 0.872 102 V CB 1.346 33.105 31.823 -0.107 0.000 0.998 102 V HN 0.409 nan 8.190 nan 0.000 0.423 103 Y N 4.718 124.770 120.300 -0.412 0.000 2.393 103 Y HA 0.761 5.383 4.550 0.120 0.000 0.341 103 Y C -0.126 175.378 175.900 -0.660 0.000 0.988 103 Y CA -0.818 56.867 58.100 -0.692 0.000 1.078 103 Y CB 1.878 39.510 38.460 -1.381 0.000 1.203 103 Y HN 0.418 nan 8.280 nan 0.000 0.453 104 L N 3.683 124.725 121.223 -0.303 0.000 2.362 104 L HA 0.814 5.226 4.340 0.121 0.000 0.271 104 L C -1.122 175.646 176.870 -0.170 0.000 1.002 104 L CA -1.201 53.496 54.840 -0.239 0.000 0.818 104 L CB 2.036 43.999 42.059 -0.160 0.000 1.298 104 L HN 0.285 nan 8.230 nan 0.000 0.420 105 V N 0.956 120.777 119.914 -0.156 0.000 2.540 105 V HA 0.659 4.851 4.120 0.121 0.000 0.302 105 V C -0.123 175.921 176.094 -0.084 0.000 1.035 105 V CA -0.346 61.888 62.300 -0.109 0.000 0.873 105 V CB 1.909 33.660 31.823 -0.120 0.000 0.992 105 V HN 0.863 nan 8.190 nan 0.000 0.428 106 T N 1.644 116.159 114.554 -0.066 0.000 2.831 106 T HA 0.505 4.928 4.350 0.121 0.000 0.287 106 T C -0.497 174.152 174.700 -0.085 0.000 1.070 106 T CA -0.561 61.482 62.100 -0.096 0.000 1.010 106 T CB 1.042 69.888 68.868 -0.035 0.000 1.264 106 T HN 0.800 nan 8.240 nan 0.000 0.532 107 H N 0.736 119.820 119.070 0.022 0.000 3.064 107 H HA 0.238 4.866 4.556 0.121 0.000 0.329 107 H C 0.017 175.351 175.328 0.009 0.000 1.020 107 H CA -0.103 55.950 56.048 0.008 0.000 1.402 107 H CB 0.287 30.039 29.762 -0.017 0.000 1.379 107 H HN 0.215 nan 8.280 nan 0.000 0.594 108 L N 3.555 124.868 121.223 0.150 0.000 2.290 108 L HA 0.042 4.455 4.340 0.121 0.000 0.284 108 L C 0.410 177.320 176.870 0.068 0.000 1.078 108 L CA 0.081 54.976 54.840 0.092 0.000 0.815 108 L CB 0.731 42.842 42.059 0.087 0.000 1.162 108 L HN 0.754 nan 8.230 nan 0.000 0.435 109 M N 2.852 122.477 119.600 0.042 0.000 2.571 109 M HA 0.297 4.850 4.480 0.121 0.000 0.259 109 M C 1.548 177.850 176.300 0.003 0.000 1.205 109 M CA 0.868 56.175 55.300 0.012 0.000 1.138 109 M CB -0.501 32.100 32.600 0.001 0.000 1.329 109 M HN 0.890 nan 8.290 nan 0.000 0.503 110 G N 1.242 110.046 108.800 0.007 0.000 2.234 110 G HA2 -0.173 3.860 3.960 0.121 0.000 0.260 110 G HA3 -0.173 3.860 3.960 0.121 0.000 0.260 110 G C 0.291 175.176 174.900 -0.024 0.000 0.987 110 G CA 0.603 45.702 45.100 -0.002 0.000 0.625 110 G HN 0.881 nan 8.290 nan 0.000 0.532 111 A N -0.693 122.106 122.820 -0.035 0.000 2.586 111 A HA 0.696 5.089 4.320 0.121 0.000 0.290 111 A C -0.911 176.636 177.584 -0.062 0.000 1.086 111 A CA 0.369 52.370 52.037 -0.060 0.000 0.665 111 A CB 0.803 19.777 19.000 -0.043 0.000 1.279 111 A HN 1.129 nan 8.150 nan 0.000 0.423 112 D N -0.460 119.892 120.400 -0.080 0.000 2.326 112 D HA 0.478 5.191 4.640 0.121 0.000 0.248 112 D C 0.785 177.056 176.300 -0.048 0.000 1.001 112 D CA -0.765 53.199 54.000 -0.061 0.000 0.961 112 D CB 0.780 41.548 40.800 -0.054 0.000 1.183 112 D HN 0.314 nan 8.370 nan 0.000 0.502 113 L N 0.320 121.513 121.223 -0.049 0.000 2.131 113 L HA -0.163 4.250 4.340 0.121 0.000 0.210 113 L C 2.016 178.879 176.870 -0.013 0.000 1.092 113 L CA 1.047 55.864 54.840 -0.038 0.000 0.759 113 L CB -0.412 41.612 42.059 -0.059 0.000 0.903 113 L HN 0.602 nan 8.230 nan 0.000 0.435 114 N N 0.563 119.258 118.700 -0.009 0.000 2.061 114 N HA -0.249 4.564 4.740 0.121 0.000 0.193 114 N C 1.343 176.876 175.510 0.038 0.000 1.030 114 N CA 1.612 54.680 53.050 0.031 0.000 0.856 114 N CB -0.091 38.430 38.487 0.057 0.000 1.023 114 N HN 0.411 nan 8.380 nan 0.000 0.424 115 N N 1.038 119.747 118.700 0.014 0.000 2.348 115 N HA -0.127 4.686 4.740 0.121 0.000 0.185 115 N C 1.243 176.765 175.510 0.020 0.000 1.019 115 N CA 0.423 53.480 53.050 0.011 0.000 0.880 115 N CB -0.321 38.150 38.487 -0.027 0.000 0.965 115 N HN 0.303 nan 8.380 nan 0.000 0.437 116 I N 0.396 120.978 120.570 0.021 0.000 3.387 116 I HA -0.089 4.154 4.170 0.121 0.000 0.298 116 I C 1.782 177.925 176.117 0.043 0.000 1.311 116 I CA 0.411 61.732 61.300 0.035 0.000 1.318 116 I CB -0.338 37.684 38.000 0.036 0.000 1.023 116 I HN -0.101 nan 8.210 nan 0.000 0.540 117 V N -0.012 119.927 119.914 0.042 0.000 2.992 117 V HA -0.021 4.172 4.120 0.121 0.000 0.250 117 V C 1.593 177.710 176.094 0.039 0.000 1.090 117 V CA 0.348 62.674 62.300 0.044 0.000 1.101 117 V CB -0.148 31.707 31.823 0.052 0.000 0.743 117 V HN 0.505 nan 8.190 nan 0.000 0.468 123 T N -3.407 111.059 114.554 -0.148 0.000 2.748 123 T HA 0.058 4.481 4.350 0.121 0.000 0.304 123 T C 0.693 175.446 174.700 0.088 0.000 1.041 123 T CA 0.355 62.434 62.100 -0.036 0.000 1.033 123 T CB 1.305 70.134 68.868 -0.065 0.000 0.995 123 T HN 0.765 nan 8.240 nan 0.000 0.536 124 D N -0.430 120.032 120.400 0.104 0.000 2.178 124 D HA -0.118 4.594 4.640 0.121 0.000 0.202 124 D C 1.667 178.075 176.300 0.179 0.000 0.974 124 D CA 1.280 55.375 54.000 0.158 0.000 0.841 124 D CB -0.374 40.513 40.800 0.146 0.000 0.953 124 D HN 0.795 nan 8.370 nan 0.000 0.478 125 D N -1.509 118.994 120.400 0.172 0.000 2.144 125 D HA -0.193 4.520 4.640 0.121 0.000 0.200 125 D C 1.668 178.156 176.300 0.314 0.000 0.978 125 D CA 1.168 55.300 54.000 0.221 0.000 0.833 125 D CB -0.071 40.848 40.800 0.199 0.000 0.961 125 D HN 0.225 nan 8.370 nan 0.000 0.470 126 H N -0.742 118.413 119.070 0.141 0.000 2.353 126 H HA -0.040 4.589 4.556 0.122 0.000 0.300 126 H C 2.206 177.627 175.328 0.155 0.000 1.090 126 H CA 1.424 57.567 56.048 0.157 0.000 1.327 126 H CB -0.451 29.379 29.762 0.114 0.000 1.383 126 H HN 0.065 nan 8.280 nan 0.000 0.508 127 V N 0.590 120.673 119.914 0.281 0.000 2.295 127 V HA -0.287 3.906 4.120 0.121 0.000 0.246 127 V C 2.223 178.478 176.094 0.268 0.000 1.049 127 V CA 1.920 64.362 62.300 0.236 0.000 1.024 127 V CB -0.559 31.407 31.823 0.238 0.000 0.648 127 V HN 0.463 nan 8.190 nan 0.000 0.447 128 Q N -0.969 118.971 119.800 0.233 0.000 2.077 128 Q HA -0.272 4.140 4.340 0.121 0.000 0.206 128 Q C 2.173 178.266 176.000 0.156 0.000 0.989 128 Q CA 2.417 58.310 55.803 0.151 0.000 0.853 128 Q CB -0.360 28.370 28.738 -0.014 0.000 0.907 128 Q HN 0.642 nan 8.270 nan 0.000 0.418 129 F N 0.821 120.630 119.950 -0.234 0.000 2.163 129 F HA -0.091 4.510 4.527 0.123 0.000 0.297 129 F C 1.731 177.401 175.800 -0.217 0.000 1.094 129 F CA 1.044 58.715 58.000 -0.549 0.000 1.290 129 F CB -0.231 38.475 39.000 -0.490 0.000 1.017 129 F HN -0.039 nan 8.300 nan 0.000 0.483 130 L N -0.290 120.826 121.223 -0.179 0.000 2.017 130 L HA -0.251 4.161 4.340 0.121 0.000 0.208 130 L C 2.444 179.216 176.870 -0.164 0.000 1.073 130 L CA 0.859 55.554 54.840 -0.242 0.000 0.745 130 L CB -0.716 41.287 42.059 -0.094 0.000 0.894 130 L HN 0.107 nan 8.230 nan 0.000 0.432 131 I N -1.113 119.462 120.570 0.008 0.000 2.353 131 I HA -0.289 3.954 4.170 0.121 0.000 0.248 131 I C 2.480 178.527 176.117 -0.117 0.000 1.119 131 I CA 1.397 62.725 61.300 0.048 0.000 1.417 131 I CB -1.165 36.998 38.000 0.272 0.000 1.078 131 I HN 0.257 nan 8.210 nan 0.000 0.421 132 Y N 2.312 122.432 120.300 -0.301 0.000 2.081 132 Y HA -0.314 4.311 4.550 0.125 0.000 0.280 132 Y C 2.742 178.385 175.900 -0.428 0.000 1.163 132 Y CA 2.060 59.768 58.100 -0.654 0.000 1.135 132 Y CB -0.403 37.752 38.460 -0.508 0.000 0.970 132 Y HN 0.230 nan 8.280 nan 0.000 0.498 133 Q N -0.099 119.446 119.800 -0.425 0.000 2.084 133 Q HA -0.173 4.239 4.340 0.121 0.000 0.202 133 Q C 2.355 178.133 176.000 -0.370 0.000 0.978 133 Q CA 2.064 57.609 55.803 -0.429 0.000 0.844 133 Q CB -0.227 28.242 28.738 -0.447 0.000 0.898 133 Q HN 0.587 nan 8.270 nan 0.000 0.426 134 I N 0.559 120.941 120.570 -0.313 0.000 2.163 134 I HA -0.320 3.923 4.170 0.121 0.000 0.243 134 I C 2.136 178.077 176.117 -0.293 0.000 1.085 134 I CA 1.233 62.379 61.300 -0.257 0.000 1.347 134 I CB -0.283 37.601 38.000 -0.192 0.000 1.044 134 I HN 0.206 nan 8.210 nan 0.000 0.408 135 L N 0.016 121.031 121.223 -0.348 0.000 2.141 135 L HA -0.156 4.257 4.340 0.121 0.000 0.209 135 L C 2.759 179.412 176.870 -0.362 0.000 1.094 135 L CA 1.044 55.684 54.840 -0.335 0.000 0.763 135 L CB -0.500 41.346 42.059 -0.355 0.000 0.908 135 L HN 0.191 nan 8.230 nan 0.000 0.437 136 R N 0.206 120.419 120.500 -0.478 0.000 2.075 136 R HA -0.126 4.287 4.340 0.121 0.000 0.232 136 R C 2.258 178.398 176.300 -0.267 0.000 1.126 136 R CA 1.410 57.301 56.100 -0.349 0.000 0.963 136 R CB -0.422 29.596 30.300 -0.470 0.000 0.858 136 R HN 0.379 nan 8.270 nan 0.000 0.435 137 G N 0.969 109.559 108.800 -0.351 0.000 2.418 137 G HA2 -0.217 3.815 3.960 0.121 0.000 0.217 137 G HA3 -0.217 3.815 3.960 0.121 0.000 0.217 137 G C 1.227 175.911 174.900 -0.360 0.000 1.158 137 G CA 0.239 45.031 45.100 -0.513 0.000 0.771 137 G HN 0.167 nan 8.290 nan 0.000 0.545 138 L N 0.837 121.858 121.223 -0.337 0.000 2.093 138 L HA 0.071 4.484 4.340 0.121 0.000 0.208 138 L C 2.643 179.254 176.870 -0.432 0.000 1.085 138 L CA 1.588 56.150 54.840 -0.463 0.000 0.755 138 L CB -0.764 41.010 42.059 -0.475 0.000 0.904 138 L HN 0.252 nan 8.230 nan 0.000 0.435 139 K N -1.474 118.789 120.400 -0.228 0.000 2.074 139 K HA -0.282 4.111 4.320 0.121 0.000 0.209 139 K C 2.331 178.922 176.600 -0.015 0.000 1.048 139 K CA 1.914 58.157 56.287 -0.074 0.000 0.926 139 K CB -0.336 32.151 32.500 -0.023 0.000 0.713 139 K HN 0.292 nan 8.250 nan 0.000 0.444 140 Y N 1.132 121.318 120.300 -0.190 0.000 2.133 140 Y HA -0.153 4.476 4.550 0.131 0.000 0.287 140 Y C 1.925 177.767 175.900 -0.095 0.000 1.134 140 Y CA 1.655 59.668 58.100 -0.144 0.000 1.133 140 Y CB -0.178 38.080 38.460 -0.337 0.000 0.987 140 Y HN -0.009 nan 8.280 nan 0.000 0.502 141 I N -0.362 120.176 120.570 -0.054 0.000 2.163 141 I HA -0.378 3.865 4.170 0.121 0.000 0.243 141 I C 2.234 178.365 176.117 0.022 0.000 1.085 141 I CA 1.620 62.885 61.300 -0.060 0.000 1.347 141 I CB -0.534 37.444 38.000 -0.037 0.000 1.044 141 I HN 0.308 nan 8.210 nan 0.000 0.408 142 H N 0.178 119.222 119.070 -0.044 0.000 2.423 142 H HA -0.105 4.520 4.556 0.115 0.000 0.297 142 H C 2.577 177.885 175.328 -0.034 0.000 1.075 142 H CA 1.459 57.495 56.048 -0.019 0.000 1.342 142 H CB -0.600 29.166 29.762 0.006 0.000 1.395 142 H HN 0.381 nan 8.280 nan 0.000 0.530 143 S N 0.193 115.933 115.700 0.067 0.000 2.419 143 S HA -0.067 4.475 4.470 0.121 0.000 0.233 143 S C 2.145 176.734 174.600 -0.019 0.000 1.016 143 S CA 0.803 59.008 58.200 0.010 0.000 0.974 143 S CB -0.300 62.889 63.200 -0.017 0.000 0.786 143 S HN 0.389 nan 8.310 nan 0.000 0.492 144 A N 0.700 123.485 122.820 -0.059 0.000 2.259 144 A HA 0.224 4.617 4.320 0.121 0.000 0.208 144 A C 0.813 178.415 177.584 0.031 0.000 1.201 144 A CA 0.506 52.531 52.037 -0.019 0.000 0.824 144 A CB -0.654 18.300 19.000 -0.076 0.000 0.838 144 A HN 0.484 nan 8.150 nan 0.000 0.485 145 D N -1.100 119.317 120.400 0.029 0.000 2.870 145 D HA -0.143 4.570 4.640 0.121 0.000 0.228 145 D C -0.457 175.867 176.300 0.042 0.000 1.147 145 D CA 0.797 54.813 54.000 0.026 0.000 0.757 145 D CB -1.152 39.659 40.800 0.017 0.000 1.091 145 D HN 0.527 nan 8.370 nan 0.000 0.429 146 I N 1.050 121.649 120.570 0.049 0.000 2.392 146 I HA 0.360 4.603 4.170 0.121 0.000 0.295 146 I C 0.860 177.052 176.117 0.124 0.000 0.985 146 I CA -0.666 60.662 61.300 0.047 0.000 1.221 146 I CB 1.478 39.449 38.000 -0.049 0.000 1.366 146 I HN -0.092 nan 8.210 nan 0.000 0.467 147 I N 4.959 125.593 120.570 0.107 0.000 2.404 147 I HA 0.203 4.446 4.170 0.121 0.000 0.293 147 I C 0.767 176.990 176.117 0.178 0.000 0.992 147 I CA -0.525 60.881 61.300 0.176 0.000 1.149 147 I CB 1.808 39.918 38.000 0.183 0.000 1.315 147 I HN 0.686 nan 8.210 nan 0.000 0.446 148 H N 6.300 125.465 119.070 0.159 0.000 2.284 148 H HA 0.027 4.656 4.556 0.122 0.000 0.304 148 H C 0.943 176.320 175.328 0.080 0.000 1.069 148 H CA 2.073 58.161 56.048 0.067 0.000 1.327 148 H CB 0.314 30.099 29.762 0.039 0.000 1.387 148 H HN 0.607 nan 8.280 nan 0.000 0.498 149 R N -1.559 119.155 120.500 0.356 0.000 3.653 149 R HA -0.170 4.243 4.340 0.121 0.000 0.485 149 R C -0.663 175.839 176.300 0.337 0.000 0.840 149 R CA 1.057 57.350 56.100 0.321 0.000 1.409 149 R CB -1.752 28.712 30.300 0.273 0.000 2.089 149 R HN 0.451 nan 8.270 nan 0.000 0.482 150 D N 0.473 121.156 120.400 0.471 0.000 3.100 150 D HA 0.238 4.951 4.640 0.121 0.000 0.350 150 D C -0.778 175.658 176.300 0.227 0.000 1.310 150 D CA -0.187 54.011 54.000 0.330 0.000 0.741 150 D CB 0.402 41.358 40.800 0.260 0.000 1.248 150 D HN 0.081 nan 8.370 nan 0.000 0.527 151 L N 2.117 123.368 121.223 0.047 0.000 2.360 151 L HA 0.357 4.770 4.340 0.121 0.000 0.276 151 L C 0.262 177.043 176.870 -0.148 0.000 1.121 151 L CA 0.303 54.980 54.840 -0.272 0.000 0.845 151 L CB 0.557 42.464 42.059 -0.255 0.000 1.143 151 L HN 0.238 nan 8.230 nan 0.000 0.452 152 K N 3.072 123.307 120.400 -0.275 0.000 2.579 152 K HA 0.440 4.833 4.320 0.121 0.000 0.284 152 K C -2.775 173.561 176.600 -0.439 0.000 0.990 152 K CA -1.493 54.463 56.287 -0.552 0.000 0.880 152 K CB 1.412 33.623 32.500 -0.482 0.000 1.488 152 K HN -0.033 nan 8.250 nan 0.000 0.425 153 P HA -0.170 nan 4.420 nan 0.000 0.219 153 P C 1.065 178.277 177.300 -0.146 0.000 1.146 153 P CA 1.492 64.438 63.100 -0.257 0.000 0.808 153 P CB 0.047 31.636 31.700 -0.184 0.000 0.779 154 S N -1.762 113.861 115.700 -0.128 0.000 2.561 154 S HA -0.021 4.522 4.470 0.121 0.000 0.225 154 S C 1.313 175.899 174.600 -0.023 0.000 0.977 154 S CA 0.599 58.777 58.200 -0.037 0.000 0.926 154 S CB -1.280 61.920 63.200 -0.000 0.000 0.769 154 S HN 0.238 nan 8.310 nan 0.000 0.533 155 N N 0.633 119.292 118.700 -0.068 0.000 2.268 155 N HA 0.337 5.150 4.740 0.121 0.000 0.204 155 N C -0.932 174.529 175.510 -0.081 0.000 1.124 155 N CA -0.036 52.988 53.050 -0.044 0.000 0.838 155 N CB 0.264 38.728 38.487 -0.037 0.000 0.994 155 N HN 0.343 nan 8.380 nan 0.000 0.489 156 L N 1.256 122.422 121.223 -0.094 0.000 2.345 156 L HA 0.564 4.977 4.340 0.121 0.000 0.274 156 L C -0.461 176.365 176.870 -0.074 0.000 0.999 156 L CA -0.828 53.951 54.840 -0.102 0.000 0.849 156 L CB 1.493 43.474 42.059 -0.130 0.000 1.220 156 L HN -0.046 nan 8.230 nan 0.000 0.422 157 A N 4.067 126.851 122.820 -0.059 0.000 2.328 157 A HA 0.755 5.147 4.320 0.121 0.000 0.284 157 A C -0.373 177.176 177.584 -0.059 0.000 1.160 157 A CA -0.324 51.686 52.037 -0.044 0.000 0.818 157 A CB 0.862 19.850 19.000 -0.020 0.000 1.087 157 A HN 0.425 nan 8.150 nan 0.000 0.504 158 V N 3.982 123.864 119.914 -0.053 0.000 2.686 158 V HA 0.264 4.457 4.120 0.121 0.000 0.306 158 V C -0.412 175.659 176.094 -0.038 0.000 1.065 158 V CA -1.199 61.065 62.300 -0.059 0.000 0.894 158 V CB 1.892 33.678 31.823 -0.062 0.000 1.004 158 V HN 0.943 nan 8.190 nan 0.000 0.424 159 N N 2.024 120.702 118.700 -0.037 0.000 2.354 159 N HA 0.202 5.015 4.740 0.121 0.000 0.246 159 N C 1.144 176.652 175.510 -0.005 0.000 1.285 159 N CA -0.201 52.837 53.050 -0.020 0.000 0.925 159 N CB 0.970 39.442 38.487 -0.025 0.000 1.174 159 N HN 0.714 nan 8.380 nan 0.000 0.478 160 E N 0.093 120.297 120.200 0.007 0.000 2.153 160 E HA -0.191 4.231 4.350 0.121 0.000 0.194 160 E C 0.433 177.050 176.600 0.028 0.000 0.988 160 E CA 0.914 57.327 56.400 0.021 0.000 0.811 160 E CB -0.010 29.704 29.700 0.024 0.000 0.746 160 E HN 0.519 nan 8.360 nan 0.000 0.466 161 D N -0.719 119.695 120.400 0.023 0.000 2.322 161 D HA -0.191 4.522 4.640 0.121 0.000 0.210 161 D C 0.580 176.923 176.300 0.073 0.000 0.983 161 D CA 0.789 54.811 54.000 0.037 0.000 0.902 161 D CB -0.016 40.799 40.800 0.025 0.000 0.905 161 D HN 0.186 nan 8.370 nan 0.000 0.483 162 C N -0.417 118.908 119.300 0.042 0.000 4.497 162 C HA -0.195 4.337 4.460 0.121 0.000 0.268 162 C C 0.036 175.012 174.990 -0.024 0.000 1.343 162 C CA -0.117 58.922 59.018 0.035 0.000 1.742 162 C CB -2.297 25.511 27.740 0.113 0.000 1.450 162 C HN 0.416 nan 8.230 nan 0.000 0.733 163 E N -0.016 120.175 120.200 -0.014 0.000 2.338 163 E HA 0.487 4.909 4.350 0.121 0.000 0.272 163 E C -0.141 176.371 176.600 -0.146 0.000 1.029 163 E CA 0.092 56.435 56.400 -0.095 0.000 0.872 163 E CB 0.998 30.672 29.700 -0.042 0.000 1.015 163 E HN 0.584 nan 8.360 nan 0.000 0.417 164 L N 2.598 123.700 121.223 -0.203 0.000 2.386 164 L HA 0.482 4.894 4.340 0.121 0.000 0.271 164 L C -1.377 175.408 176.870 -0.140 0.000 0.993 164 L CA -0.555 54.176 54.840 -0.182 0.000 0.819 164 L CB 1.171 43.079 42.059 -0.252 0.000 1.294 164 L HN 0.398 nan 8.230 nan 0.000 0.414 165 K N 5.809 126.147 120.400 -0.102 0.000 2.482 165 K HA 0.503 4.896 4.320 0.121 0.000 0.251 165 K C -1.234 175.321 176.600 -0.075 0.000 0.936 165 K CA -0.652 55.591 56.287 -0.072 0.000 0.791 165 K CB 2.576 35.060 32.500 -0.027 0.000 1.213 165 K HN 0.518 nan 8.250 nan 0.000 0.428 166 I N 4.117 124.636 120.570 -0.084 0.000 2.471 166 I HA 0.112 4.355 4.170 0.121 0.000 0.286 166 I C -0.041 176.061 176.117 -0.026 0.000 1.079 166 I CA -0.328 60.922 61.300 -0.082 0.000 1.398 166 I CB 0.324 38.264 38.000 -0.099 0.000 1.403 166 I HN 0.318 nan 8.210 nan 0.000 0.530 167 L N 5.663 126.884 121.223 -0.004 0.000 2.360 167 L HA 0.234 4.647 4.340 0.121 0.000 0.271 167 L C 1.200 178.107 176.870 0.062 0.000 1.057 167 L CA -0.515 54.340 54.840 0.024 0.000 0.803 167 L CB 1.261 43.340 42.059 0.033 0.000 1.207 167 L HN 0.643 nan 8.230 nan 0.000 0.445 168 D N 1.169 121.516 120.400 -0.089 0.000 2.097 168 D HA -0.137 4.576 4.640 0.121 0.000 0.197 168 D C 0.018 175.910 176.300 -0.681 0.000 0.984 168 D CA 1.433 55.174 54.000 -0.432 0.000 0.826 168 D CB -0.003 40.472 40.800 -0.542 0.000 0.973 168 D HN 0.198 nan 8.370 nan 0.000 0.460 169 F N -0.840 119.155 119.950 0.075 0.000 2.581 169 F HA 0.611 5.212 4.527 0.123 0.000 0.311 169 F C 0.938 176.775 175.800 0.061 0.000 1.113 169 F CA -1.075 56.975 58.000 0.084 0.000 0.935 169 F CB 2.501 41.569 39.000 0.113 0.000 1.232 169 F HN 0.012 nan 8.300 nan 0.000 0.445 170 G N 1.488 110.431 108.800 0.239 0.000 2.606 170 G HA2 0.692 4.725 3.960 0.121 0.000 0.262 170 G HA3 0.692 4.725 3.960 0.121 0.000 0.262 170 G C -1.125 173.855 174.900 0.132 0.000 1.394 170 G CA -0.914 44.275 45.100 0.149 0.000 1.044 170 G HN 0.520 nan 8.290 nan 0.000 0.553 171 L N 0.745 122.052 121.223 0.140 0.000 2.275 171 L HA 0.407 4.820 4.340 0.121 0.000 0.288 171 L C 1.575 178.451 176.870 0.010 0.000 1.046 171 L CA -0.680 54.229 54.840 0.115 0.000 0.805 171 L CB 1.761 43.987 42.059 0.278 0.000 1.193 171 L HN 0.638 nan 8.230 nan 0.000 0.426 172 A N 3.982 126.765 122.820 -0.061 0.000 1.897 172 A HA 0.008 4.401 4.320 0.121 0.000 0.215 172 A C 1.173 178.655 177.584 -0.169 0.000 1.181 172 A CA 1.071 53.047 52.037 -0.102 0.000 0.620 172 A CB 0.022 18.958 19.000 -0.107 0.000 0.821 172 A HN 0.728 nan 8.150 nan 0.000 0.443 173 R N -0.175 120.225 120.500 -0.167 0.000 2.561 173 R HA 0.404 4.816 4.340 0.121 0.000 0.297 173 R C -1.217 174.986 176.300 -0.161 0.000 0.969 173 R CA -0.663 55.311 56.100 -0.210 0.000 0.879 173 R CB 0.870 31.119 30.300 -0.086 0.000 1.178 173 R HN 0.540 nan 8.270 nan 0.000 0.445 174 H N 1.107 120.197 119.070 0.033 0.000 2.495 174 H HA 0.210 4.838 4.556 0.120 0.000 0.350 174 H C 0.616 175.962 175.328 0.030 0.000 1.202 174 H CA -0.563 55.505 56.048 0.032 0.000 1.322 174 H CB 1.281 31.063 29.762 0.033 0.000 1.544 174 H HN 0.525 nan 8.280 nan 0.000 0.565 175 T N -0.392 114.257 114.554 0.158 0.000 2.735 175 T HA -0.059 4.364 4.350 0.121 0.000 0.256 175 T C 0.330 175.079 174.700 0.081 0.000 1.042 175 T CA 1.019 63.172 62.100 0.089 0.000 1.147 175 T CB 0.103 69.009 68.868 0.063 0.000 0.865 175 T HN 0.517 nan 8.240 nan 0.000 0.421 176 D N 2.008 122.459 120.400 0.085 0.000 2.586 176 D HA 0.302 5.015 4.640 0.121 0.000 0.254 176 D C -1.609 174.728 176.300 0.062 0.000 1.248 176 D CA -0.193 53.845 54.000 0.064 0.000 0.843 176 D CB 0.720 41.545 40.800 0.042 0.000 1.332 176 D HN 0.477 nan 8.370 nan 0.000 0.523 183 V N 4.838 124.259 119.914 -0.822 0.000 2.559 183 V HA 0.752 4.945 4.120 0.121 0.000 0.289 183 V C -0.312 175.246 176.094 -0.893 0.000 1.036 183 V CA -0.408 61.557 62.300 -0.558 0.000 0.887 183 V CB 1.346 33.077 31.823 -0.154 0.000 1.022 183 V HN 1.053 nan 8.190 nan 0.000 0.442 184 A N 2.987 125.042 122.820 -1.276 0.000 2.362 184 A HA 0.543 4.936 4.320 0.121 0.000 0.276 184 A C 1.387 178.710 177.584 -0.436 0.000 1.153 184 A CA 0.229 51.632 52.037 -1.055 0.000 0.813 184 A CB 0.660 18.700 19.000 -1.599 0.000 1.081 184 A HN 0.812 nan 8.150 nan 0.000 0.507 185 T N 1.872 116.300 114.554 -0.211 0.000 2.624 185 T HA -0.286 4.136 4.350 0.121 0.000 0.268 185 T C 2.105 176.823 174.700 0.031 0.000 1.041 185 T CA 2.402 64.506 62.100 0.006 0.000 1.159 185 T CB -0.328 68.556 68.868 0.028 0.000 0.863 185 T HN 0.875 nan 8.240 nan 0.000 0.434 186 R N -0.024 120.395 120.500 -0.135 0.000 2.127 186 R HA -0.131 4.282 4.340 0.121 0.000 0.238 186 R C 2.035 178.353 176.300 0.030 0.000 1.134 186 R CA 1.668 57.663 56.100 -0.176 0.000 0.975 186 R CB -0.778 29.250 30.300 -0.454 0.000 0.865 186 R HN 0.393 nan 8.270 nan 0.000 0.447 187 W N 0.632 121.889 121.300 -0.071 0.000 2.331 187 W HA -0.130 4.602 4.660 0.122 0.000 0.291 187 W C 0.979 177.299 176.519 -0.331 0.000 1.214 187 W CA 0.551 57.755 57.345 -0.236 0.000 1.228 187 W CB -0.728 28.472 29.460 -0.434 0.000 1.135 187 W HN 0.203 nan 8.180 nan 0.000 0.537 188 Y N -0.990 119.520 120.300 0.351 0.000 2.481 188 Y HA 0.271 4.894 4.550 0.122 0.000 0.247 188 Y C 1.189 177.293 175.900 0.339 0.000 1.151 188 Y CA -0.474 57.826 58.100 0.334 0.000 1.238 188 Y CB -0.178 38.410 38.460 0.215 0.000 1.179 188 Y HN -0.441 nan 8.280 nan 0.000 0.524 189 R N 1.418 122.086 120.500 0.280 0.000 2.357 189 R HA 0.536 4.948 4.340 0.121 0.000 0.296 189 R C 0.231 176.435 176.300 -0.160 0.000 1.052 189 R CA -0.349 55.809 56.100 0.097 0.000 0.988 189 R CB 1.035 31.314 30.300 -0.035 0.000 1.025 189 R HN 0.180 nan 8.270 nan 0.000 0.469 190 A N 5.144 127.760 122.820 -0.339 0.000 2.498 190 A HA 0.138 4.531 4.320 0.121 0.000 0.239 190 A C -1.183 175.922 177.584 -0.798 0.000 1.068 190 A CA -0.944 50.539 52.037 -0.923 0.000 0.766 190 A CB 0.008 18.757 19.000 -0.417 0.000 1.003 190 A HN 0.488 nan 8.150 nan 0.000 0.497 191 P HA -0.200 nan 4.420 nan 0.000 0.218 191 P C 1.005 178.048 177.300 -0.428 0.000 1.149 191 P CA 1.561 64.288 63.100 -0.622 0.000 0.817 191 P CB 0.069 31.387 31.700 -0.637 0.000 0.785 192 E N 1.249 121.200 120.200 -0.414 0.000 2.274 192 E HA -0.116 4.307 4.350 0.121 0.000 0.194 192 E C 1.689 178.077 176.600 -0.353 0.000 0.996 192 E CA 0.818 57.039 56.400 -0.300 0.000 0.840 192 E CB -0.884 28.678 29.700 -0.229 0.000 0.772 192 E HN 0.432 nan 8.360 nan 0.000 0.491 193 I N -2.728 117.535 120.570 -0.512 0.000 3.889 193 I HA 0.316 4.559 4.170 0.121 0.000 0.332 193 I C 1.689 177.411 176.117 -0.657 0.000 1.493 193 I CA -0.333 60.470 61.300 -0.827 0.000 1.158 193 I CB 0.306 37.527 38.000 -1.298 0.000 1.117 193 I HN -0.157 nan 8.210 nan 0.000 0.411 194 M N 0.641 120.002 119.600 -0.399 0.000 2.388 194 M HA 0.153 4.705 4.480 0.121 0.000 0.265 194 M C 1.149 177.395 176.300 -0.090 0.000 1.088 194 M CA 1.814 56.992 55.300 -0.204 0.000 1.134 194 M CB 0.136 32.629 32.600 -0.179 0.000 1.384 194 M HN 0.366 nan 8.290 nan 0.000 0.447 195 L N -0.901 120.215 121.223 -0.178 0.000 2.624 195 L HA 0.350 4.763 4.340 0.121 0.000 0.222 195 L C 0.493 177.274 176.870 -0.148 0.000 1.046 195 L CA 0.468 55.231 54.840 -0.129 0.000 0.872 195 L CB -0.330 41.680 42.059 -0.082 0.000 1.190 195 L HN 0.408 nan 8.230 nan 0.000 0.487 196 N N -3.346 115.221 118.700 -0.221 0.000 2.972 196 N HA 0.086 4.899 4.740 0.121 0.000 0.262 196 N C -1.109 174.204 175.510 -0.329 0.000 1.478 196 N CA -0.522 52.444 53.050 -0.140 0.000 0.841 196 N CB 0.632 39.120 38.487 0.001 0.000 1.512 196 N HN -0.061 nan 8.380 nan 0.000 0.548 197 W N -0.192 121.114 121.300 0.011 0.000 2.693 197 W HA 0.429 5.163 4.660 0.124 0.000 0.415 197 W C 1.289 177.965 176.519 0.262 0.000 0.932 197 W CA -0.367 57.012 57.345 0.058 0.000 2.200 197 W CB 0.296 29.781 29.460 0.041 0.000 1.188 197 W HN 0.457 nan 8.180 nan 0.000 0.665 198 M N -0.584 119.200 119.600 0.307 0.000 2.334 198 M HA 0.060 4.613 4.480 0.121 0.000 0.266 198 M C 0.154 176.619 176.300 0.275 0.000 1.082 198 M CA 1.460 56.909 55.300 0.250 0.000 1.141 198 M CB -0.299 32.393 32.600 0.153 0.000 1.380 198 M HN 0.071 nan 8.290 nan 0.000 0.440 199 H N -0.283 118.898 119.070 0.186 0.000 3.177 199 H HA 0.424 5.052 4.556 0.120 0.000 0.314 199 H C -1.839 173.607 175.328 0.197 0.000 1.059 199 H CA -0.911 55.210 56.048 0.122 0.000 1.515 199 H CB 0.639 30.433 29.762 0.055 0.000 1.672 199 H HN 0.151 nan 8.280 nan 0.000 0.514 200 Y N 3.000 123.462 120.300 0.270 0.000 2.702 200 Y HA 0.394 5.016 4.550 0.119 0.000 0.336 200 Y C -1.917 174.063 175.900 0.133 0.000 1.203 200 Y CA -1.055 57.123 58.100 0.130 0.000 1.072 200 Y CB 0.608 39.105 38.460 0.062 0.000 1.327 200 Y HN 0.650 nan 8.280 nan 0.000 0.456 201 N N -0.762 117.966 118.700 0.047 0.000 3.479 201 N HA 0.248 5.061 4.740 0.121 0.000 0.336 201 N C -0.015 175.522 175.510 0.045 0.000 1.623 201 N CA -0.542 52.454 53.050 -0.089 0.000 0.759 201 N CB 0.467 38.925 38.487 -0.049 0.000 2.016 201 N HN 0.736 nan 8.380 nan 0.000 0.637 202 Q N -0.711 119.025 119.800 -0.106 0.000 2.297 202 Q HA -0.119 4.293 4.340 0.121 0.000 0.208 202 Q C 1.012 176.946 176.000 -0.111 0.000 0.981 202 Q CA 1.999 57.611 55.803 -0.318 0.000 0.876 202 Q CB -0.655 27.617 28.738 -0.776 0.000 0.921 202 Q HN 0.875 nan 8.270 nan 0.000 0.446 203 T N -1.168 113.405 114.554 0.031 0.000 3.077 203 T HA -0.063 4.360 4.350 0.121 0.000 0.269 203 T C 1.954 176.779 174.700 0.209 0.000 1.146 203 T CA 0.885 63.069 62.100 0.140 0.000 1.091 203 T CB -0.645 68.301 68.868 0.129 0.000 0.892 203 T HN 0.279 nan 8.240 nan 0.000 0.533 204 V N 0.147 120.186 119.914 0.208 0.000 2.469 204 V HA -0.173 4.020 4.120 0.121 0.000 0.251 204 V C 2.087 178.345 176.094 0.273 0.000 1.064 204 V CA 2.095 64.523 62.300 0.213 0.000 1.066 204 V CB -0.852 31.073 31.823 0.170 0.000 0.667 204 V HN 0.282 nan 8.190 nan 0.000 0.461 205 D N 0.483 121.054 120.400 0.285 0.000 2.178 205 D HA -0.031 4.682 4.640 0.121 0.000 0.202 205 D C 2.168 178.615 176.300 0.244 0.000 0.974 205 D CA 1.297 55.467 54.000 0.284 0.000 0.841 205 D CB -0.103 40.922 40.800 0.374 0.000 0.953 205 D HN 0.439 nan 8.370 nan 0.000 0.478 206 I N 0.223 120.949 120.570 0.261 0.000 2.315 206 I HA -0.195 4.048 4.170 0.121 0.000 0.248 206 I C 2.353 178.596 176.117 0.210 0.000 1.117 206 I CA 0.619 62.038 61.300 0.198 0.000 1.404 206 I CB -0.972 37.137 38.000 0.182 0.000 1.071 206 I HN 0.271 nan 8.210 nan 0.000 0.419 207 W N 2.176 123.543 121.300 0.113 0.000 2.335 207 W HA -0.233 4.498 4.660 0.119 0.000 0.311 207 W C 2.511 179.123 176.519 0.155 0.000 1.213 207 W CA 1.850 59.270 57.345 0.125 0.000 1.274 207 W CB -0.212 29.311 29.460 0.105 0.000 1.148 207 W HN 0.099 nan 8.180 nan 0.000 0.498 208 S N 0.833 116.763 115.700 0.383 0.000 2.356 208 S HA -0.199 4.344 4.470 0.121 0.000 0.223 208 S C 1.862 176.561 174.600 0.166 0.000 1.032 208 S CA 1.780 60.175 58.200 0.325 0.000 1.005 208 S CB -0.864 62.498 63.200 0.270 0.000 0.867 208 S HN 0.133 nan 8.310 nan 0.000 0.449 209 V N 1.910 121.878 119.914 0.089 0.000 2.282 209 V HA -0.229 3.964 4.120 0.121 0.000 0.249 209 V C 2.647 178.734 176.094 -0.012 0.000 1.057 209 V CA 2.062 64.376 62.300 0.024 0.000 1.032 209 V CB -1.658 30.172 31.823 0.011 0.000 0.645 209 V HN 0.598 nan 8.190 nan 0.000 0.447 210 G N -1.230 107.529 108.800 -0.068 0.000 2.421 210 G HA2 -0.271 3.762 3.960 0.121 0.000 0.216 210 G HA3 -0.271 3.762 3.960 0.121 0.000 0.216 210 G C 1.730 176.532 174.900 -0.162 0.000 1.171 210 G CA 1.329 46.329 45.100 -0.166 0.000 0.775 210 G HN 0.547 nan 8.290 nan 0.000 0.543 211 C N 0.355 119.585 119.300 -0.116 0.000 2.429 211 C HA 0.032 4.565 4.460 0.121 0.000 0.277 211 C C 2.844 177.897 174.990 0.105 0.000 1.262 211 C CA 0.509 59.516 59.018 -0.018 0.000 1.733 211 C CB -1.016 26.814 27.740 0.149 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.463 121.138 120.570 0.175 0.000 2.179 212 I HA -0.287 3.955 4.170 0.121 0.000 0.242 212 I C 2.677 178.821 176.117 0.045 0.000 1.088 212 I CA 1.807 63.187 61.300 0.135 0.000 1.357 212 I CB -0.472 37.554 38.000 0.043 0.000 1.051 212 I HN 0.385 nan 8.210 nan 0.000 0.409 213 M N 0.735 120.330 119.600 -0.008 0.000 2.117 213 M HA -0.197 4.355 4.480 0.121 0.000 0.262 213 M C 2.413 178.661 176.300 -0.088 0.000 1.065 213 M CA 2.099 57.374 55.300 -0.042 0.000 1.114 213 M CB -0.119 32.431 32.600 -0.084 0.000 1.361 213 M HN 0.252 nan 8.290 nan 0.000 0.408 214 A N 0.118 122.863 122.820 -0.124 0.000 1.908 214 A HA -0.259 4.134 4.320 0.121 0.000 0.218 214 A C 1.966 179.574 177.584 0.040 0.000 1.181 214 A CA 2.160 54.152 52.037 -0.076 0.000 0.627 214 A CB -0.952 18.029 19.000 -0.032 0.000 0.818 214 A HN 0.734 nan 8.150 nan 0.000 0.445 215 E N -0.175 120.038 120.200 0.021 0.000 2.106 215 E HA -0.121 4.302 4.350 0.121 0.000 0.192 215 E C 1.919 178.545 176.600 0.043 0.000 0.984 215 E CA 0.860 57.281 56.400 0.035 0.000 0.806 215 E CB -0.210 29.541 29.700 0.084 0.000 0.750 215 E HN 0.638 nan 8.360 nan 0.000 0.458 216 L N 0.550 121.800 121.223 0.045 0.000 2.079 216 L HA -0.211 4.201 4.340 0.121 0.000 0.210 216 L C 2.528 179.430 176.870 0.053 0.000 1.081 216 L CA 0.918 55.789 54.840 0.052 0.000 0.752 216 L CB -0.404 41.692 42.059 0.060 0.000 0.896 216 L HN 0.261 nan 8.230 nan 0.000 0.433 217 L N -1.263 119.985 121.223 0.042 0.000 2.156 217 L HA -0.150 4.263 4.340 0.121 0.000 0.208 217 L C 2.470 179.380 176.870 0.066 0.000 1.095 217 L CA 1.465 56.336 54.840 0.053 0.000 0.770 217 L CB -0.389 41.687 42.059 0.028 0.000 0.914 217 L HN 0.242 nan 8.230 nan 0.000 0.439 218 T N -2.025 112.567 114.554 0.063 0.000 2.969 218 T HA 0.198 4.621 4.350 0.121 0.000 0.250 218 T C 1.253 175.954 174.700 0.002 0.000 1.021 218 T CA 0.696 62.818 62.100 0.036 0.000 1.003 218 T CB 0.339 69.224 68.868 0.028 0.000 1.040 218 T HN 0.494 nan 8.240 nan 0.000 0.492 219 G N 1.733 110.539 108.800 0.009 0.000 2.148 219 G HA2 -0.217 3.815 3.960 0.121 0.000 0.254 219 G HA3 -0.217 3.815 3.960 0.121 0.000 0.254 219 G C 0.091 174.981 174.900 -0.017 0.000 0.981 219 G CA 0.245 45.347 45.100 0.003 0.000 0.670 219 G HN 0.608 nan 8.290 nan 0.000 0.528 220 R N -0.307 120.169 120.500 -0.041 0.000 2.673 220 R HA 0.532 4.945 4.340 0.121 0.000 0.281 220 R C -0.156 176.072 176.300 -0.119 0.000 0.991 220 R CA -0.546 55.502 56.100 -0.086 0.000 0.896 220 R CB 1.236 31.465 30.300 -0.118 0.000 1.201 220 R HN 0.110 nan 8.270 nan 0.000 0.457 221 T N 3.295 117.750 114.554 -0.166 0.000 2.908 221 T HA -0.045 4.378 4.350 0.121 0.000 0.301 221 T C 1.223 175.721 174.700 -0.336 0.000 1.019 221 T CA 0.090 62.036 62.100 -0.256 0.000 1.152 221 T CB 0.438 69.042 68.868 -0.440 0.000 0.966 221 T HN 0.334 nan 8.240 nan 0.000 0.540 222 L N 3.568 124.556 121.223 -0.392 0.000 2.044 222 L HA 0.282 4.695 4.340 0.121 0.000 0.205 222 L C 0.441 176.916 176.870 -0.659 0.000 1.075 222 L CA 1.644 56.112 54.840 -0.620 0.000 0.747 222 L CB -0.117 41.425 42.059 -0.862 0.000 0.903 222 L HN 0.704 nan 8.230 nan 0.000 0.435 223 F N 1.141 120.943 119.950 -0.246 0.000 2.622 223 F HA 0.365 4.964 4.527 0.120 0.000 0.338 223 F C -2.038 173.549 175.800 -0.354 0.000 1.334 223 F CA -1.615 56.267 58.000 -0.197 0.000 1.179 223 F CB 0.668 39.644 39.000 -0.040 0.000 1.471 223 F HN 0.015 nan 8.300 nan 0.000 0.576 224 P HA 0.118 nan 4.420 nan 0.000 0.225 224 P C 0.537 177.686 177.300 -0.251 0.000 1.813 224 P CA 0.230 62.795 63.100 -0.890 0.000 1.013 224 P CB 0.276 31.479 31.700 -0.829 0.000 1.961 225 G N 1.150 110.007 108.800 0.094 0.000 2.491 225 G HA2 0.190 4.223 3.960 0.121 0.000 0.242 225 G HA3 0.190 4.223 3.960 0.121 0.000 0.242 225 G C 1.218 176.312 174.900 0.324 0.000 1.266 225 G CA -0.137 45.081 45.100 0.195 0.000 0.844 225 G HN 0.321 nan 8.290 nan 0.000 0.571 226 T N -1.705 112.967 114.554 0.197 0.000 3.055 226 T HA 0.138 4.561 4.350 0.121 0.000 0.265 226 T C 0.473 175.268 174.700 0.158 0.000 1.111 226 T CA 1.087 63.302 62.100 0.193 0.000 1.118 226 T CB -0.289 68.650 68.868 0.118 0.000 0.909 226 T HN 0.745 nan 8.240 nan 0.000 0.501 227 D N -1.630 118.847 120.400 0.129 0.000 2.792 227 D HA 0.230 4.943 4.640 0.121 0.000 0.335 227 D C -0.070 176.291 176.300 0.102 0.000 1.353 227 D CA -0.845 53.236 54.000 0.134 0.000 0.839 227 D CB 0.010 40.870 40.800 0.100 0.000 1.396 227 D HN -0.079 nan 8.370 nan 0.000 0.479 228 H N -0.684 118.369 119.070 -0.029 0.000 2.491 228 H HA 0.113 4.741 4.556 0.120 0.000 0.290 228 H C 1.385 176.648 175.328 -0.108 0.000 1.050 228 H CA 1.031 57.043 56.048 -0.060 0.000 1.309 228 H CB 0.023 29.738 29.762 -0.077 0.000 1.392 228 H HN 0.293 nan 8.280 nan 0.000 0.554 229 I N -0.064 120.476 120.570 -0.051 0.000 2.400 229 I HA -0.142 4.101 4.170 0.121 0.000 0.248 229 I C 2.005 178.012 176.117 -0.183 0.000 1.109 229 I CA 1.069 62.202 61.300 -0.278 0.000 1.425 229 I CB -0.825 36.919 38.000 -0.426 0.000 1.094 229 I HN 0.217 nan 8.210 nan 0.000 0.425 230 D N 0.458 120.821 120.400 -0.063 0.000 2.144 230 D HA -0.258 4.455 4.640 0.121 0.000 0.199 230 D C 2.131 178.456 176.300 0.041 0.000 0.984 230 D CA 1.172 55.182 54.000 0.018 0.000 0.834 230 D CB 0.189 41.012 40.800 0.039 0.000 0.955 230 D HN 0.086 nan 8.370 nan 0.000 0.465 231 Q N -0.310 119.501 119.800 0.019 0.000 2.030 231 Q HA -0.116 4.297 4.340 0.121 0.000 0.204 231 Q C 1.971 177.941 176.000 -0.050 0.000 0.986 231 Q CA 1.168 56.968 55.803 -0.005 0.000 0.843 231 Q CB -0.468 28.231 28.738 -0.066 0.000 0.904 231 Q HN 0.283 nan 8.270 nan 0.000 0.420 232 L N 0.695 121.908 121.223 -0.016 0.000 2.083 232 L HA -0.165 4.248 4.340 0.121 0.000 0.209 232 L C 2.242 179.167 176.870 0.091 0.000 1.083 232 L CA 1.907 56.764 54.840 0.029 0.000 0.752 232 L CB -1.256 40.910 42.059 0.178 0.000 0.899 232 L HN 0.383 nan 8.230 nan 0.000 0.433 233 K N 0.034 120.547 120.400 0.189 0.000 2.025 233 K HA -0.151 4.242 4.320 0.121 0.000 0.207 233 K C 2.206 178.844 176.600 0.064 0.000 1.049 233 K CA 1.040 57.423 56.287 0.159 0.000 0.933 233 K CB 0.002 32.633 32.500 0.218 0.000 0.714 233 K HN 0.236 nan 8.250 nan 0.000 0.438 234 L N 0.847 122.102 121.223 0.053 0.000 2.083 234 L HA -0.173 4.240 4.340 0.121 0.000 0.209 234 L C 2.444 179.346 176.870 0.055 0.000 1.083 234 L CA 0.972 55.868 54.840 0.094 0.000 0.752 234 L CB -0.394 41.760 42.059 0.158 0.000 0.899 234 L HN 0.220 nan 8.230 nan 0.000 0.433 235 I N -0.123 120.303 120.570 -0.240 0.000 2.142 235 I HA -0.318 3.924 4.170 0.121 0.000 0.240 235 I C 2.449 178.521 176.117 -0.075 0.000 1.078 235 I CA 1.472 62.475 61.300 -0.495 0.000 1.343 235 I CB -0.249 37.445 38.000 -0.511 0.000 1.046 235 I HN 0.189 nan 8.210 nan 0.000 0.405 236 L N 0.285 121.485 121.223 -0.039 0.000 2.131 236 L HA -0.219 4.194 4.340 0.121 0.000 0.210 236 L C 2.715 179.609 176.870 0.040 0.000 1.092 236 L CA 1.192 56.034 54.840 0.003 0.000 0.759 236 L CB -0.621 41.416 42.059 -0.038 0.000 0.903 236 L HN 0.260 nan 8.230 nan 0.000 0.435 237 R N 0.311 120.839 120.500 0.047 0.000 2.127 237 R HA -0.216 4.197 4.340 0.121 0.000 0.238 237 R C 2.165 178.510 176.300 0.075 0.000 1.134 237 R CA 1.503 57.634 56.100 0.052 0.000 0.975 237 R CB -0.079 30.249 30.300 0.048 0.000 0.865 237 R HN 0.277 nan 8.270 nan 0.000 0.447 238 L N -0.056 121.249 121.223 0.136 0.000 2.189 238 L HA 0.014 4.427 4.340 0.121 0.000 0.199 238 L C 2.057 179.061 176.870 0.225 0.000 1.074 238 L CA 1.130 56.053 54.840 0.138 0.000 0.783 238 L CB 0.095 42.273 42.059 0.199 0.000 0.955 238 L HN 0.105 nan 8.230 nan 0.000 0.460 239 V N -1.762 118.312 119.914 0.266 0.000 3.306 239 V HA 0.491 4.684 4.120 0.121 0.000 0.264 239 V C 1.053 177.255 176.094 0.180 0.000 1.149 239 V CA 0.299 62.782 62.300 0.304 0.000 1.143 239 V CB -1.479 30.537 31.823 0.321 0.000 0.767 239 V HN 0.682 nan 8.190 nan 0.000 0.476 240 G N 0.313 109.186 108.800 0.121 0.000 2.699 240 G HA2 -0.098 3.935 3.960 0.121 0.000 0.686 240 G HA3 -0.098 3.935 3.960 0.121 0.000 0.686 240 G C -0.386 174.534 174.900 0.033 0.000 1.301 240 G CA -0.463 44.678 45.100 0.068 0.000 0.816 240 G HN 0.809 nan 8.290 nan 0.000 0.595 241 T N 2.772 117.329 114.554 0.005 0.000 2.919 241 T HA 0.538 4.961 4.350 0.121 0.000 0.302 241 T C -1.486 173.209 174.700 -0.009 0.000 1.031 241 T CA -0.051 62.036 62.100 -0.021 0.000 1.127 241 T CB 1.235 70.079 68.868 -0.039 0.000 0.952 241 T HN 0.707 nan 8.240 nan 0.000 0.540 242 P HA 0.366 nan 4.420 nan 0.000 0.277 242 P C 0.349 177.642 177.300 -0.012 0.000 1.240 242 P CA -0.416 62.678 63.100 -0.010 0.000 0.798 242 P CB 0.694 32.382 31.700 -0.020 0.000 0.979 243 G N 0.097 108.894 108.800 -0.005 0.000 2.532 243 G HA2 0.390 4.423 3.960 0.121 0.000 0.291 243 G HA3 0.390 4.423 3.960 0.121 0.000 0.291 243 G C 1.105 176.002 174.900 -0.005 0.000 1.349 243 G CA -0.070 45.028 45.100 -0.005 0.000 1.038 243 G HN 0.462 nan 8.290 nan 0.000 0.518 244 A N -1.070 121.748 122.820 -0.003 0.000 1.917 244 A HA -0.093 4.300 4.320 0.121 0.000 0.219 244 A C 2.136 179.722 177.584 0.002 0.000 1.182 244 A CA 2.219 54.255 52.037 -0.001 0.000 0.633 244 A CB -0.523 18.478 19.000 0.001 0.000 0.819 244 A HN 0.548 nan 8.150 nan 0.000 0.448 245 E N -0.537 119.665 120.200 0.004 0.000 2.160 245 E HA -0.175 4.247 4.350 0.121 0.000 0.195 245 E C 1.826 178.430 176.600 0.006 0.000 0.991 245 E CA 1.366 57.771 56.400 0.008 0.000 0.810 245 E CB -0.240 29.465 29.700 0.009 0.000 0.742 245 E HN 0.506 nan 8.360 nan 0.000 0.466 246 L N -0.124 121.098 121.223 -0.002 0.000 2.202 246 L HA 0.074 4.486 4.340 0.121 0.000 0.205 246 L C 2.224 179.085 176.870 -0.015 0.000 1.083 246 L CA 0.957 55.789 54.840 -0.013 0.000 0.790 246 L CB -0.446 41.600 42.059 -0.022 0.000 0.942 246 L HN 0.066 nan 8.230 nan 0.000 0.452 247 L N -0.284 120.932 121.223 -0.012 0.000 2.131 247 L HA -0.176 4.237 4.340 0.121 0.000 0.210 247 L C 2.245 179.115 176.870 0.000 0.000 1.092 247 L CA 0.860 55.694 54.840 -0.012 0.000 0.759 247 L CB -0.642 41.409 42.059 -0.013 0.000 0.903 247 L HN 0.176 nan 8.230 nan 0.000 0.435 248 K N 0.617 121.021 120.400 0.007 0.000 2.442 248 K HA -0.089 4.303 4.320 0.121 0.000 0.198 248 K C 1.556 178.174 176.600 0.030 0.000 1.042 248 K CA 1.018 57.315 56.287 0.016 0.000 0.958 248 K CB -0.071 32.439 32.500 0.016 0.000 0.766 248 K HN 0.413 nan 8.250 nan 0.000 0.474 249 K N 0.184 120.605 120.400 0.036 0.000 2.374 249 K HA 0.229 4.622 4.320 0.121 0.000 0.196 249 K C 0.359 177.010 176.600 0.085 0.000 1.023 249 K CA 0.008 56.342 56.287 0.078 0.000 1.103 249 K CB 0.526 33.079 32.500 0.088 0.000 0.848 249 K HN 0.013 nan 8.250 nan 0.000 0.528 250 I N 2.176 122.768 120.570 0.036 0.000 2.312 250 I HA -0.013 4.229 4.170 0.121 0.000 0.291 250 I C 1.354 177.491 176.117 0.034 0.000 1.031 250 I CA -0.282 61.035 61.300 0.028 0.000 1.293 250 I CB 1.528 39.526 38.000 -0.004 0.000 1.403 250 I HN 0.092 nan 8.210 nan 0.000 0.484 251 S N 2.872 118.600 115.700 0.047 0.000 2.377 251 S HA -0.086 4.457 4.470 0.121 0.000 0.223 251 S C 1.202 175.818 174.600 0.027 0.000 1.030 251 S CA 0.061 58.285 58.200 0.038 0.000 0.970 251 S CB -0.077 63.151 63.200 0.046 0.000 0.830 251 S HN 0.625 nan 8.310 nan 0.000 0.473 252 S N 1.436 117.151 115.700 0.024 0.000 2.465 252 S HA 0.173 4.716 4.470 0.121 0.000 0.280 252 S C 0.820 175.429 174.600 0.015 0.000 1.232 252 S CA -0.443 57.767 58.200 0.017 0.000 1.066 252 S CB 0.469 63.676 63.200 0.011 0.000 0.929 252 S HN 0.343 nan 8.310 nan 0.000 0.494 253 E N 3.457 123.666 120.200 0.015 0.000 2.070 253 E HA -0.142 4.281 4.350 0.121 0.000 0.197 253 E C 2.254 178.866 176.600 0.020 0.000 1.004 253 E CA 2.136 58.545 56.400 0.015 0.000 0.805 253 E CB -0.382 29.326 29.700 0.014 0.000 0.744 253 E HN 0.847 nan 8.360 nan 0.000 0.451 254 S N 0.693 116.404 115.700 0.020 0.000 2.356 254 S HA -0.176 4.366 4.470 0.121 0.000 0.223 254 S C 2.226 176.852 174.600 0.044 0.000 1.032 254 S CA 1.096 59.312 58.200 0.028 0.000 1.005 254 S CB -0.624 62.585 63.200 0.014 0.000 0.867 254 S HN 0.356 nan 8.310 nan 0.000 0.449 255 A N 2.088 124.924 122.820 0.027 0.000 1.873 255 A HA -0.017 4.376 4.320 0.121 0.000 0.215 255 A C 2.287 179.891 177.584 0.033 0.000 1.186 255 A CA 1.452 53.508 52.037 0.031 0.000 0.616 255 A CB -0.674 18.324 19.000 -0.004 0.000 0.823 255 A HN 0.439 nan 8.150 nan 0.000 0.442 256 R N -0.075 120.434 120.500 0.015 0.000 2.091 256 R HA -0.165 4.248 4.340 0.121 0.000 0.238 256 R C 1.975 178.277 176.300 0.003 0.000 1.136 256 R CA 1.975 58.076 56.100 0.002 0.000 0.959 256 R CB -0.391 29.911 30.300 0.003 0.000 0.856 256 R HN 0.771 nan 8.270 nan 0.000 0.437 257 N N -1.193 117.522 118.700 0.025 0.000 2.142 257 N HA -0.208 4.605 4.740 0.121 0.000 0.186 257 N C 1.464 177.004 175.510 0.049 0.000 1.023 257 N CA 0.965 54.033 53.050 0.030 0.000 0.852 257 N CB -0.171 38.341 38.487 0.042 0.000 0.998 257 N HN 0.190 nan 8.380 nan 0.000 0.424 258 Y N 1.893 122.180 120.300 -0.022 0.000 2.293 258 Y HA 0.024 4.647 4.550 0.121 0.000 0.291 258 Y C 1.905 177.788 175.900 -0.028 0.000 1.137 258 Y CA 0.830 58.916 58.100 -0.023 0.000 1.202 258 Y CB -0.085 38.360 38.460 -0.026 0.000 0.990 258 Y HN 0.050 nan 8.280 nan 0.000 0.537 259 I N -0.250 120.253 120.570 -0.113 0.000 2.394 259 I HA -0.285 3.958 4.170 0.121 0.000 0.251 259 I C 1.694 177.683 176.117 -0.214 0.000 1.136 259 I CA 1.475 62.673 61.300 -0.171 0.000 1.425 259 I CB -0.571 37.384 38.000 -0.075 0.000 1.079 259 I HN 0.366 nan 8.210 nan 0.000 0.425 260 Q N 0.188 119.887 119.800 -0.168 0.000 2.402 260 Q HA 0.011 4.424 4.340 0.121 0.000 0.206 260 Q C 1.151 177.056 176.000 -0.159 0.000 0.919 260 Q CA 0.432 56.156 55.803 -0.132 0.000 0.923 260 Q CB 0.283 28.977 28.738 -0.074 0.000 1.048 260 Q HN 0.411 nan 8.270 nan 0.000 0.515 261 S N 0.625 116.187 115.700 -0.231 0.000 3.548 261 S HA 0.328 4.871 4.470 0.121 0.000 0.195 261 S C -0.231 174.230 174.600 -0.231 0.000 1.432 261 S CA -0.420 57.676 58.200 -0.173 0.000 1.087 261 S CB -0.027 63.125 63.200 -0.080 0.000 1.337 261 S HN 0.055 nan 8.310 nan 0.000 0.505 262 L N 1.892 122.998 121.223 -0.195 0.000 2.381 262 L HA 0.654 5.067 4.340 0.121 0.000 0.268 262 L C 0.169 176.990 176.870 -0.081 0.000 0.997 262 L CA -0.572 54.169 54.840 -0.166 0.000 0.818 262 L CB 1.779 43.709 42.059 -0.215 0.000 1.310 262 L HN 0.553 nan 8.230 nan 0.000 0.416 263 A N 3.748 126.539 122.820 -0.048 0.000 2.476 263 A HA 0.139 4.532 4.320 0.121 0.000 0.275 263 A C 0.506 178.074 177.584 -0.027 0.000 1.133 263 A CA -0.156 51.865 52.037 -0.027 0.000 0.797 263 A CB -0.181 18.812 19.000 -0.012 0.000 1.081 263 A HN 0.716 nan 8.150 nan 0.000 0.510 264 Q N 0.977 120.762 119.800 -0.025 0.000 3.002 264 Q HA -0.102 4.311 4.340 0.121 0.000 0.384 264 Q C -0.593 175.396 176.000 -0.018 0.000 1.084 264 Q CA 1.373 57.163 55.803 -0.023 0.000 1.189 264 Q CB -0.103 28.626 28.738 -0.015 0.000 1.072 264 Q HN 0.672 nan 8.270 nan 0.000 0.443 265 M N 6.065 125.654 119.600 -0.019 0.000 2.043 265 M HA 0.354 4.907 4.480 0.121 0.000 0.322 265 M C -2.193 174.111 176.300 0.007 0.000 0.962 265 M CA -1.726 53.569 55.300 -0.008 0.000 0.927 265 M CB 1.680 34.268 32.600 -0.020 0.000 1.466 265 M HN 0.170 nan 8.290 nan 0.000 0.412 266 P HA 0.161 nan 4.420 nan 0.000 0.292 266 P C -0.914 176.418 177.300 0.052 0.000 1.287 266 P CA -0.490 62.626 63.100 0.027 0.000 0.800 266 P CB 0.982 32.694 31.700 0.020 0.000 0.945 267 K N 5.006 125.446 120.400 0.068 0.000 2.366 267 K HA 0.065 4.458 4.320 0.121 0.000 0.279 267 K C 0.320 176.997 176.600 0.129 0.000 1.098 267 K CA 0.076 56.434 56.287 0.117 0.000 1.087 267 K CB -0.168 32.404 32.500 0.120 0.000 0.901 267 K HN 0.481 nan 8.250 nan 0.000 0.463 268 M N 2.738 122.422 119.600 0.141 0.000 2.167 268 M HA -0.003 4.549 4.480 0.121 0.000 0.300 268 M C 0.434 176.856 176.300 0.204 0.000 1.171 268 M CA 0.131 55.494 55.300 0.106 0.000 1.171 268 M CB 0.250 32.859 32.600 0.016 0.000 1.396 268 M HN 0.448 nan 8.290 nan 0.000 0.466 269 N N 1.119 119.903 118.700 0.139 0.000 2.420 269 N HA 0.169 4.981 4.740 0.121 0.000 0.249 269 N C 0.094 175.754 175.510 0.251 0.000 1.033 269 N CA 0.114 53.278 53.050 0.190 0.000 0.944 269 N CB 0.470 39.016 38.487 0.099 0.000 1.113 269 N HN 0.561 nan 8.380 nan 0.000 0.502 270 F N 1.229 121.225 119.950 0.077 0.000 2.250 270 F HA -0.235 4.364 4.527 0.120 0.000 0.301 270 F C 2.309 178.217 175.800 0.179 0.000 1.077 270 F CA 0.695 58.808 58.000 0.189 0.000 1.348 270 F CB 0.134 39.267 39.000 0.221 0.000 1.040 270 F HN 0.566 nan 8.300 nan 0.000 0.509 271 A N 0.486 123.479 122.820 0.287 0.000 1.917 271 A HA -0.270 4.123 4.320 0.121 0.000 0.219 271 A C 1.951 179.595 177.584 0.099 0.000 1.182 271 A CA 2.325 54.461 52.037 0.164 0.000 0.633 271 A CB -0.754 18.308 19.000 0.104 0.000 0.819 271 A HN 0.346 nan 8.150 nan 0.000 0.448 272 N N -0.290 118.442 118.700 0.052 0.000 2.109 272 N HA -0.076 4.737 4.740 0.121 0.000 0.188 272 N C 1.650 177.091 175.510 -0.115 0.000 1.034 272 N CA 1.496 54.532 53.050 -0.025 0.000 0.846 272 N CB -0.637 37.824 38.487 -0.043 0.000 1.010 272 N HN 0.192 nan 8.380 nan 0.000 0.425 273 V N 0.047 119.822 119.914 -0.232 0.000 2.332 273 V HA -0.163 4.030 4.120 0.121 0.000 0.248 273 V C 0.706 176.388 176.094 -0.687 0.000 1.055 273 V CA 1.421 63.382 62.300 -0.565 0.000 1.038 273 V CB -0.482 30.794 31.823 -0.912 0.000 0.651 273 V HN 0.224 nan 8.190 nan 0.000 0.450 274 F N -0.017 119.871 119.950 -0.103 0.000 2.850 274 F HA 0.415 5.015 4.527 0.122 0.000 0.306 274 F C 0.496 176.271 175.800 -0.042 0.000 1.162 274 F CA -1.307 56.643 58.000 -0.083 0.000 1.327 274 F CB -0.358 38.592 39.000 -0.082 0.000 0.953 274 F HN 0.007 nan 8.300 nan 0.000 0.507 275 I N -0.334 120.273 120.570 0.062 0.000 2.880 275 I HA 0.357 4.600 4.170 0.121 0.000 0.296 275 I C 1.290 177.435 176.117 0.047 0.000 1.220 275 I CA -0.225 61.104 61.300 0.048 0.000 1.435 275 I CB -0.624 37.382 38.000 0.010 0.000 1.339 275 I HN 0.413 nan 8.210 nan 0.000 0.583 276 G N 2.492 111.318 108.800 0.045 0.000 2.258 276 G HA2 -0.035 3.998 3.960 0.121 0.000 0.233 276 G HA3 -0.035 3.998 3.960 0.121 0.000 0.233 276 G C 0.388 175.318 174.900 0.050 0.000 1.006 276 G CA 0.191 45.315 45.100 0.040 0.000 0.620 276 G HN 1.387 nan 8.290 nan 0.000 0.511 277 A N 0.134 122.993 122.820 0.064 0.000 2.322 277 A HA 0.623 5.016 4.320 0.121 0.000 0.269 277 A C 0.631 178.241 177.584 0.042 0.000 1.094 277 A CA 0.327 52.395 52.037 0.051 0.000 0.807 277 A CB 0.302 19.322 19.000 0.032 0.000 1.047 277 A HN 0.801 nan 8.150 nan 0.000 0.487 278 N N 1.886 120.620 118.700 0.056 0.000 2.301 278 N HA -0.038 4.774 4.740 0.121 0.000 0.267 278 N C -1.287 174.233 175.510 0.017 0.000 1.304 278 N CA -1.099 51.994 53.050 0.072 0.000 0.851 278 N CB 0.707 39.300 38.487 0.177 0.000 1.070 278 N HN 0.326 nan 8.380 nan 0.000 0.483 279 P HA -0.167 nan 4.420 nan 0.000 0.219 279 P C 1.534 178.831 177.300 -0.004 0.000 1.146 279 P CA 1.121 64.230 63.100 0.013 0.000 0.808 279 P CB 0.296 32.012 31.700 0.027 0.000 0.779 280 L N -0.557 120.686 121.223 0.032 0.000 2.083 280 L HA -0.130 4.283 4.340 0.121 0.000 0.209 280 L C 2.822 179.565 176.870 -0.211 0.000 1.083 280 L CA 1.465 56.351 54.840 0.076 0.000 0.752 280 L CB -1.241 40.958 42.059 0.233 0.000 0.899 280 L HN -0.049 nan 8.230 nan 0.000 0.433 281 A N -0.056 122.456 122.820 -0.514 0.000 1.902 281 A HA -0.150 4.242 4.320 0.121 0.000 0.217 281 A C 2.325 179.593 177.584 -0.526 0.000 1.181 281 A CA 1.918 53.398 52.037 -0.928 0.000 0.623 281 A CB -0.808 17.752 19.000 -0.733 0.000 0.818 281 A HN 0.202 nan 8.150 nan 0.000 0.443 282 V N 0.329 120.077 119.914 -0.278 0.000 2.358 282 V HA -0.244 3.949 4.120 0.121 0.000 0.246 282 V C 2.291 178.306 176.094 -0.132 0.000 1.047 282 V CA 2.367 64.576 62.300 -0.150 0.000 1.035 282 V CB -0.924 30.912 31.823 0.022 0.000 0.658 282 V HN 0.681 nan 8.190 nan 0.000 0.452 283 D N -0.014 120.320 120.400 -0.110 0.000 2.104 283 D HA -0.204 4.508 4.640 0.121 0.000 0.194 283 D C 1.954 178.172 176.300 -0.138 0.000 0.994 283 D CA 1.394 55.358 54.000 -0.060 0.000 0.830 283 D CB -0.124 40.725 40.800 0.082 0.000 0.959 283 D HN 0.285 nan 8.370 nan 0.000 0.452 284 L N 0.104 121.127 121.223 -0.334 0.000 2.056 284 L HA -0.016 4.397 4.340 0.121 0.000 0.207 284 L C 2.137 178.814 176.870 -0.322 0.000 1.078 284 L CA 1.390 55.907 54.840 -0.540 0.000 0.749 284 L CB -0.567 40.974 42.059 -0.863 0.000 0.901 284 L HN 0.186 nan 8.230 nan 0.000 0.433 285 L N -0.637 120.398 121.223 -0.314 0.000 2.042 285 L HA -0.264 4.149 4.340 0.121 0.000 0.210 285 L C 2.529 179.349 176.870 -0.084 0.000 1.076 285 L CA 1.651 56.370 54.840 -0.201 0.000 0.749 285 L CB -0.462 41.419 42.059 -0.295 0.000 0.893 285 L HN 0.363 nan 8.230 nan 0.000 0.432 286 E N -0.122 119.929 120.200 -0.248 0.000 2.150 286 E HA -0.200 4.223 4.350 0.121 0.000 0.193 286 E C 2.073 178.515 176.600 -0.263 0.000 0.985 286 E CA 1.014 57.078 56.400 -0.560 0.000 0.814 286 E CB 0.206 29.562 29.700 -0.573 0.000 0.752 286 E HN 0.357 nan 8.360 nan 0.000 0.466 287 K N -0.636 119.671 120.400 -0.155 0.000 2.243 287 K HA 0.047 4.440 4.320 0.121 0.000 0.201 287 K C 1.896 178.481 176.600 -0.025 0.000 1.051 287 K CA 0.726 56.972 56.287 -0.068 0.000 0.970 287 K CB 0.156 32.637 32.500 -0.031 0.000 0.755 287 K HN 0.159 nan 8.250 nan 0.000 0.465 288 M N 0.348 119.917 119.600 -0.052 0.000 2.287 288 M HA -0.001 4.552 4.480 0.121 0.000 0.266 288 M C 1.123 177.412 176.300 -0.018 0.000 1.079 288 M CA 1.110 56.398 55.300 -0.019 0.000 1.146 288 M CB 0.162 32.723 32.600 -0.065 0.000 1.374 288 M HN 0.003 nan 8.290 nan 0.000 0.435 289 L N 1.050 122.223 121.223 -0.082 0.000 2.888 289 L HA 0.189 4.601 4.340 0.121 0.000 0.237 289 L C -0.239 176.739 176.870 0.180 0.000 1.288 289 L CA -0.610 54.110 54.840 -0.201 0.000 1.110 289 L CB -0.309 41.665 42.059 -0.142 0.000 1.441 289 L HN -0.037 nan 8.230 nan 0.000 0.474 290 V N 0.929 120.980 119.914 0.229 0.000 2.508 290 V HA -0.053 4.140 4.120 0.121 0.000 0.281 290 V C 1.351 177.652 176.094 0.345 0.000 1.041 290 V CA -0.148 62.286 62.300 0.223 0.000 1.016 290 V CB 1.789 33.685 31.823 0.120 0.000 0.984 290 V HN 0.334 nan 8.190 nan 0.000 0.478 291 L N 3.655 125.036 121.223 0.263 0.000 2.043 291 L HA -0.069 4.343 4.340 0.121 0.000 0.212 291 L C 1.338 178.222 176.870 0.023 0.000 1.075 291 L CA 1.679 56.600 54.840 0.136 0.000 0.752 291 L CB -0.503 41.599 42.059 0.071 0.000 0.891 291 L HN 0.763 nan 8.230 nan 0.000 0.432 292 D N -1.536 118.885 120.400 0.034 0.000 2.352 292 D HA -0.003 4.710 4.640 0.121 0.000 0.245 292 D C 1.412 177.711 176.300 -0.001 0.000 1.224 292 D CA 0.590 54.580 54.000 -0.017 0.000 0.879 292 D CB 1.303 42.101 40.800 -0.004 0.000 1.057 292 D HN 0.164 nan 8.370 nan 0.000 0.491 293 S N 3.502 119.169 115.700 -0.055 0.000 2.380 293 S HA -0.232 4.311 4.470 0.121 0.000 0.229 293 S C 1.141 175.754 174.600 0.023 0.000 1.043 293 S CA 1.499 59.687 58.200 -0.020 0.000 1.038 293 S CB -0.032 63.112 63.200 -0.094 0.000 0.872 293 S HN 0.516 nan 8.310 nan 0.000 0.456 294 D N 0.560 120.966 120.400 0.009 0.000 2.312 294 D HA 0.050 4.763 4.640 0.121 0.000 0.211 294 D C 1.460 177.790 176.300 0.050 0.000 0.964 294 D CA 0.844 54.876 54.000 0.054 0.000 0.877 294 D CB -0.078 40.766 40.800 0.075 0.000 0.924 294 D HN 0.549 nan 8.370 nan 0.000 0.515 295 K N -0.230 120.197 120.400 0.045 0.000 2.387 295 K HA 0.170 4.563 4.320 0.121 0.000 0.203 295 K C 0.544 177.181 176.600 0.061 0.000 1.030 295 K CA -0.408 55.908 56.287 0.048 0.000 1.099 295 K CB 1.184 33.707 32.500 0.039 0.000 0.863 295 K HN -0.162 nan 8.250 nan 0.000 0.529 296 R N 1.640 122.187 120.500 0.079 0.000 2.490 296 R HA 0.234 4.647 4.340 0.121 0.000 0.280 296 R C -0.203 176.151 176.300 0.089 0.000 1.077 296 R CA -0.251 55.910 56.100 0.102 0.000 1.065 296 R CB 0.450 30.840 30.300 0.150 0.000 1.003 296 R HN 0.085 nan 8.270 nan 0.000 0.470 297 I N 2.959 123.577 120.570 0.081 0.000 2.752 297 I HA -0.045 4.197 4.170 0.121 0.000 0.287 297 I C 0.446 176.620 176.117 0.096 0.000 1.188 297 I CA 0.514 61.862 61.300 0.080 0.000 1.427 297 I CB 0.733 38.774 38.000 0.069 0.000 1.365 297 I HN 0.822 nan 8.210 nan 0.000 0.585 298 T N 3.794 118.404 114.554 0.094 0.000 2.816 298 T HA 0.428 4.850 4.350 0.121 0.000 0.282 298 T C 1.099 175.862 174.700 0.106 0.000 0.993 298 T CA -0.173 61.994 62.100 0.112 0.000 0.994 298 T CB 1.532 70.462 68.868 0.102 0.000 1.025 298 T HN 0.715 nan 8.240 nan 0.000 0.529 299 A N 1.128 124.022 122.820 0.123 0.000 1.877 299 A HA 0.161 4.554 4.320 0.121 0.000 0.216 299 A C 2.686 180.283 177.584 0.021 0.000 1.186 299 A CA 1.960 54.025 52.037 0.046 0.000 0.620 299 A CB -1.625 17.371 19.000 -0.008 0.000 0.822 299 A HN 1.290 nan 8.150 nan 0.000 0.443 300 A N -0.812 122.037 122.820 0.048 0.000 1.940 300 A HA -0.237 4.156 4.320 0.121 0.000 0.219 300 A C 2.125 179.738 177.584 0.048 0.000 1.176 300 A CA 1.795 53.860 52.037 0.047 0.000 0.631 300 A CB -0.579 18.462 19.000 0.068 0.000 0.814 300 A HN 0.675 nan 8.150 nan 0.000 0.446 301 Q N -0.851 118.989 119.800 0.067 0.000 2.119 301 Q HA -0.026 4.387 4.340 0.121 0.000 0.201 301 Q C 2.391 178.456 176.000 0.108 0.000 0.972 301 Q CA 1.262 57.113 55.803 0.080 0.000 0.847 301 Q CB -0.339 28.450 28.738 0.086 0.000 0.903 301 Q HN 0.687 nan 8.270 nan 0.000 0.433 302 A N 0.667 123.553 122.820 0.110 0.000 1.969 302 A HA -0.109 4.284 4.320 0.121 0.000 0.218 302 A C 2.012 179.753 177.584 0.262 0.000 1.169 302 A CA 0.846 52.990 52.037 0.179 0.000 0.635 302 A CB -0.520 18.561 19.000 0.136 0.000 0.810 302 A HN 0.279 nan 8.150 nan 0.000 0.445 303 L N -0.814 120.451 121.223 0.069 0.000 2.131 303 L HA -0.164 4.249 4.340 0.121 0.000 0.210 303 L C 2.763 179.512 176.870 -0.202 0.000 1.092 303 L CA 0.949 55.768 54.840 -0.035 0.000 0.759 303 L CB -0.328 41.665 42.059 -0.109 0.000 0.903 303 L HN 0.426 nan 8.230 nan 0.000 0.435 304 A N -2.118 120.563 122.820 -0.233 0.000 2.235 304 A HA -0.093 4.299 4.320 0.121 0.000 0.208 304 A C 0.963 178.591 177.584 0.073 0.000 1.172 304 A CA 0.044 51.938 52.037 -0.238 0.000 0.786 304 A CB -0.760 18.217 19.000 -0.039 0.000 0.804 304 A HN 0.327 nan 8.150 nan 0.000 0.479 305 H N -0.164 118.980 119.070 0.122 0.000 2.732 305 H HA 0.330 4.959 4.556 0.121 0.000 0.351 305 H C 1.364 176.776 175.328 0.140 0.000 1.090 305 H CA 0.445 56.576 56.048 0.138 0.000 1.431 305 H CB 1.258 31.114 29.762 0.157 0.000 1.447 305 H HN 0.155 nan 8.280 nan 0.000 0.582 306 A N 5.082 127.816 122.820 -0.142 0.000 2.070 306 A HA -0.230 4.163 4.320 0.121 0.000 0.220 306 A C 1.961 179.617 177.584 0.119 0.000 1.159 306 A CA 0.957 52.988 52.037 -0.010 0.000 0.656 306 A CB -0.824 18.110 19.000 -0.110 0.000 0.800 306 A HN 0.860 nan 8.150 nan 0.000 0.453 307 Y N -0.081 120.291 120.300 0.121 0.000 2.228 307 Y HA -0.253 4.370 4.550 0.120 0.000 0.285 307 Y C 1.047 176.794 175.900 -0.255 0.000 1.178 307 Y CA 1.624 59.645 58.100 -0.131 0.000 1.202 307 Y CB -0.473 37.753 38.460 -0.391 0.000 0.974 307 Y HN 0.350 nan 8.280 nan 0.000 0.527 308 F N -1.043 119.021 119.950 0.190 0.000 2.660 308 F HA 0.350 4.952 4.527 0.125 0.000 0.297 308 F C 1.908 177.771 175.800 0.106 0.000 1.132 308 F CA 0.109 58.183 58.000 0.124 0.000 1.372 308 F CB -0.395 38.774 39.000 0.281 0.000 1.003 308 F HN 0.056 nan 8.300 nan 0.000 0.524 309 A N -0.165 122.747 122.820 0.153 0.000 2.024 309 A HA -0.236 4.157 4.320 0.121 0.000 0.220 309 A C 2.111 179.683 177.584 -0.019 0.000 1.164 309 A CA 1.474 53.569 52.037 0.096 0.000 0.643 309 A CB -0.343 18.682 19.000 0.041 0.000 0.806 309 A HN 0.338 nan 8.150 nan 0.000 0.451 310 Q N -1.872 117.851 119.800 -0.128 0.000 2.224 310 Q HA -0.086 4.327 4.340 0.121 0.000 0.203 310 Q C 1.049 176.690 176.000 -0.598 0.000 0.970 310 Q CA 1.682 57.238 55.803 -0.412 0.000 0.865 310 Q CB -0.276 28.072 28.738 -0.650 0.000 0.922 310 Q HN 0.891 nan 8.270 nan 0.000 0.445 311 Y N -2.808 117.389 120.300 -0.171 0.000 2.467 311 Y HA 0.168 4.791 4.550 0.122 0.000 0.259 311 Y C 0.412 176.066 175.900 -0.410 0.000 1.084 311 Y CA -0.499 57.349 58.100 -0.419 0.000 1.275 311 Y CB 0.302 38.258 38.460 -0.841 0.000 1.208 311 Y HN 0.030 nan 8.280 nan 0.000 0.511 312 H N 1.790 120.813 119.070 -0.079 0.000 2.929 312 H HA 0.231 4.859 4.556 0.120 0.000 0.317 312 H C -1.084 174.305 175.328 0.101 0.000 1.031 312 H CA -0.199 55.927 56.048 0.130 0.000 1.466 312 H CB 0.384 30.293 29.762 0.245 0.000 1.482 312 H HN 0.049 nan 8.280 nan 0.000 0.561 313 D N 6.851 127.208 120.400 -0.071 0.000 2.386 313 D HA 0.172 4.885 4.640 0.121 0.000 0.247 313 D C -2.121 174.114 176.300 -0.108 0.000 1.336 313 D CA -2.169 51.718 54.000 -0.189 0.000 0.976 313 D CB 1.711 42.490 40.800 -0.035 0.000 1.257 313 D HN 0.348 nan 8.370 nan 0.000 0.570 314 P HA -0.066 nan 4.420 nan 0.000 0.221 314 P C 0.394 177.727 177.300 0.056 0.000 1.145 314 P CA 0.714 63.838 63.100 0.040 0.000 0.795 314 P CB 0.511 32.242 31.700 0.050 0.000 0.775 315 D N -0.593 119.814 120.400 0.013 0.000 2.363 315 D HA -0.042 4.671 4.640 0.121 0.000 0.226 315 D C 0.373 176.695 176.300 0.036 0.000 1.020 315 D CA 0.885 54.901 54.000 0.026 0.000 0.892 315 D CB -0.142 40.662 40.800 0.007 0.000 0.900 315 D HN 0.191 nan 8.370 nan 0.000 0.531 316 D N 0.321 120.755 120.400 0.056 0.000 2.940 316 D HA 0.067 4.780 4.640 0.121 0.000 0.366 316 D C -0.708 175.647 176.300 0.091 0.000 1.446 316 D CA -0.154 53.880 54.000 0.055 0.000 0.780 316 D CB 0.071 40.900 40.800 0.048 0.000 1.206 316 D HN -0.106 nan 8.370 nan 0.000 0.454 317 E N 1.613 121.882 120.200 0.115 0.000 3.568 317 E HA 0.228 4.651 4.350 0.121 0.000 0.213 317 E C -2.347 174.347 176.600 0.156 0.000 1.197 317 E CA -1.524 54.962 56.400 0.143 0.000 1.126 317 E CB 1.426 31.233 29.700 0.178 0.000 1.285 317 E HN 0.242 nan 8.360 nan 0.000 0.418 318 P HA 0.024 nan 4.420 nan 0.000 0.272 318 P C 0.088 177.574 177.300 0.310 0.000 1.230 318 P CA -0.274 62.947 63.100 0.201 0.000 0.788 318 P CB 1.097 32.897 31.700 0.166 0.000 0.949 319 V N -1.740 118.313 119.914 0.231 0.000 3.096 319 V HA 0.858 5.051 4.120 0.121 0.000 0.319 319 V C 0.003 176.155 176.094 0.097 0.000 1.082 319 V CA -1.160 61.230 62.300 0.148 0.000 1.022 319 V CB 0.829 32.693 31.823 0.069 0.000 1.103 319 V HN 0.744 nan 8.190 nan 0.000 0.455 320 A N 0.801 123.477 122.820 -0.240 0.000 2.279 320 A HA 0.619 5.012 4.320 0.121 0.000 0.303 320 A C -0.119 177.424 177.584 -0.067 0.000 1.108 320 A CA -0.602 51.187 52.037 -0.413 0.000 0.830 320 A CB 0.153 18.627 19.000 -0.877 0.000 1.106 320 A HN 0.965 nan 8.150 nan 0.000 0.493 321 D N 1.008 121.410 120.400 0.003 0.000 2.362 321 D HA 0.287 5.000 4.640 0.121 0.000 0.238 321 D C -2.292 174.157 176.300 0.250 0.000 1.212 321 D CA -0.448 53.617 54.000 0.108 0.000 0.902 321 D CB -0.160 40.688 40.800 0.079 0.000 1.180 321 D HN 0.206 nan 8.370 nan 0.000 0.445 322 P HA 0.018 nan 4.420 nan 0.000 0.264 322 P C -0.902 176.513 177.300 0.193 0.000 1.193 322 P CA 0.179 63.372 63.100 0.155 0.000 0.763 322 P CB 0.049 31.806 31.700 0.095 0.000 0.810 323 Y N 2.538 122.769 120.300 -0.115 0.000 2.341 323 Y HA 0.347 4.665 4.550 -0.387 0.000 0.338 323 Y C -0.349 175.470 175.900 -0.135 0.000 0.965 323 Y CA -1.293 56.595 58.100 -0.354 0.000 1.108 323 Y CB 1.082 39.156 38.460 -0.644 0.000 1.180 323 Y HN 0.243 nan 8.280 nan 0.000 0.458 324 D N 4.714 124.783 120.400 -0.552 0.000 2.365 324 D HA 0.107 4.820 4.640 0.121 0.000 0.237 324 D C -0.032 175.943 176.300 -0.542 0.000 1.190 324 D CA 0.325 54.085 54.000 -0.400 0.000 0.867 324 D CB 0.971 41.667 40.800 -0.174 0.000 1.050 324 D HN 0.790 nan 8.370 nan 0.000 0.491 325 Q N 1.796 121.374 119.800 -0.371 0.000 2.204 325 Q HA 0.044 4.457 4.340 0.121 0.000 0.209 325 Q C 1.344 177.154 176.000 -0.316 0.000 0.861 325 Q CA -0.119 55.484 55.803 -0.334 0.000 0.971 325 Q CB 0.383 29.008 28.738 -0.189 0.000 1.095 325 Q HN 0.596 nan 8.270 nan 0.000 0.486 326 S N -0.279 115.354 115.700 -0.111 0.000 2.423 326 S HA -0.175 4.367 4.470 0.121 0.000 0.231 326 S C 1.631 176.219 174.600 -0.019 0.000 1.014 326 S CA 0.663 58.829 58.200 -0.058 0.000 0.965 326 S CB -0.644 62.559 63.200 0.005 0.000 0.785 326 S HN 0.606 nan 8.310 nan 0.000 0.495 327 F N 2.395 122.410 119.950 0.109 0.000 2.250 327 F HA 0.088 4.666 4.527 0.085 0.000 0.301 327 F C 2.005 177.972 175.800 0.278 0.000 1.077 327 F CA 1.064 59.226 58.000 0.271 0.000 1.348 327 F CB -0.740 38.561 39.000 0.501 0.000 1.040 327 F HN 0.060 nan 8.300 nan 0.000 0.509 328 E N 1.100 120.830 120.200 -0.783 0.000 2.265 328 E HA -0.161 4.262 4.350 0.121 0.000 0.196 328 E C 2.319 178.830 176.600 -0.147 0.000 0.996 328 E CA 1.418 57.502 56.400 -0.527 0.000 0.832 328 E CB -0.423 28.934 29.700 -0.572 0.000 0.756 328 E HN 0.679 nan 8.360 nan 0.000 0.491 329 S N 0.008 115.660 115.700 -0.081 0.000 2.527 329 S HA 0.073 4.616 4.470 0.121 0.000 0.222 329 S C 1.117 175.751 174.600 0.058 0.000 0.985 329 S CA -0.161 58.029 58.200 -0.016 0.000 0.921 329 S CB 0.217 63.400 63.200 -0.028 0.000 0.772 329 S HN -0.087 nan 8.310 nan 0.000 0.529 330 R N 1.876 122.465 120.500 0.147 0.000 2.459 330 R HA 0.499 4.911 4.340 0.121 0.000 0.281 330 R C -1.403 175.054 176.300 0.262 0.000 1.050 330 R CA -0.133 56.066 56.100 0.165 0.000 1.055 330 R CB 0.447 30.838 30.300 0.153 0.000 1.045 330 R HN 0.107 nan 8.270 nan 0.000 0.495 331 D N 2.984 123.467 120.400 0.138 0.000 2.446 331 D HA 0.290 5.002 4.640 0.121 0.000 0.251 331 D C -0.537 175.783 176.300 0.034 0.000 1.137 331 D CA -0.144 53.952 54.000 0.160 0.000 0.890 331 D CB 0.696 41.551 40.800 0.091 0.000 1.071 331 D HN 0.205 nan 8.370 nan 0.000 0.528 332 L N 0.821 122.032 121.223 -0.020 0.000 2.298 332 L HA 0.503 4.916 4.340 0.121 0.000 0.268 332 L C -0.226 176.550 176.870 -0.155 0.000 1.010 332 L CA -1.238 53.399 54.840 -0.339 0.000 0.812 332 L CB 1.068 42.463 42.059 -1.106 0.000 1.331 332 L HN -0.007 nan 8.230 nan 0.000 0.450 333 L N 0.605 121.706 121.223 -0.202 0.000 2.418 333 L HA 0.237 4.650 4.340 0.121 0.000 0.265 333 L C 1.175 178.057 176.870 0.020 0.000 1.143 333 L CA 0.333 55.140 54.840 -0.053 0.000 0.809 333 L CB 0.868 42.882 42.059 -0.075 0.000 1.124 333 L HN 0.491 nan 8.230 nan 0.000 0.456 334 I N 0.938 121.577 120.570 0.116 0.000 2.181 334 I HA -0.341 3.901 4.170 0.121 0.000 0.247 334 I C 1.410 177.566 176.117 0.065 0.000 1.081 334 I CA 1.466 62.869 61.300 0.171 0.000 1.340 334 I CB -0.051 38.022 38.000 0.121 0.000 1.036 334 I HN 0.685 nan 8.210 nan 0.000 0.417 335 D N 0.046 120.429 120.400 -0.028 0.000 2.269 335 D HA -0.113 4.600 4.640 0.121 0.000 0.208 335 D C 2.106 178.340 176.300 -0.111 0.000 0.963 335 D CA 0.766 54.712 54.000 -0.089 0.000 0.864 335 D CB -0.009 40.738 40.800 -0.087 0.000 0.936 335 D HN 0.439 nan 8.370 nan 0.000 0.505 336 E N -0.469 119.642 120.200 -0.149 0.000 2.028 336 E HA -0.135 4.288 4.350 0.121 0.000 0.190 336 E C 2.063 178.532 176.600 -0.219 0.000 0.984 336 E CA 0.673 56.926 56.400 -0.244 0.000 0.800 336 E CB -0.168 29.297 29.700 -0.393 0.000 0.758 336 E HN 0.381 nan 8.360 nan 0.000 0.448 337 W N 1.694 122.919 121.300 -0.126 0.000 2.342 337 W HA -0.187 4.539 4.660 0.110 0.000 0.297 337 W C 2.467 178.929 176.519 -0.094 0.000 1.213 337 W CA 0.750 58.008 57.345 -0.145 0.000 1.251 337 W CB -0.020 29.428 29.460 -0.020 0.000 1.136 337 W HN 0.035 nan 8.180 nan 0.000 0.526 338 K N 0.160 120.579 120.400 0.031 0.000 2.097 338 K HA -0.192 4.201 4.320 0.121 0.000 0.205 338 K C 2.314 178.920 176.600 0.011 0.000 1.050 338 K CA 1.633 57.748 56.287 -0.286 0.000 0.938 338 K CB -0.391 31.723 32.500 -0.643 0.000 0.718 338 K HN 0.034 nan 8.250 nan 0.000 0.442 339 S N 0.576 116.270 115.700 -0.010 0.000 2.371 339 S HA -0.026 4.516 4.470 0.121 0.000 0.224 339 S C 1.966 176.626 174.600 0.099 0.000 1.029 339 S CA 0.612 58.833 58.200 0.035 0.000 0.978 339 S CB -0.180 63.000 63.200 -0.033 0.000 0.833 339 S HN 0.333 nan 8.310 nan 0.000 0.466 340 L N 0.893 122.137 121.223 0.034 0.000 2.042 340 L HA -0.104 4.308 4.340 0.121 0.000 0.210 340 L C 2.803 179.839 176.870 0.277 0.000 1.076 340 L CA 1.640 56.507 54.840 0.046 0.000 0.749 340 L CB -1.086 40.794 42.059 -0.299 0.000 0.893 340 L HN 0.341 nan 8.230 nan 0.000 0.432 341 T N -1.500 113.280 114.554 0.377 0.000 2.737 341 T HA -0.237 4.186 4.350 0.121 0.000 0.265 341 T C 1.718 176.648 174.700 0.383 0.000 1.038 341 T CA 1.281 63.702 62.100 0.534 0.000 1.144 341 T CB -0.360 68.931 68.868 0.705 0.000 0.866 341 T HN 0.263 nan 8.240 nan 0.000 0.434 342 Y N 2.490 122.872 120.300 0.136 0.000 2.165 342 Y HA -0.217 4.407 4.550 0.124 0.000 0.286 342 Y C 2.086 177.916 175.900 -0.116 0.000 1.155 342 Y CA 1.463 59.397 58.100 -0.276 0.000 1.164 342 Y CB -0.524 37.665 38.460 -0.452 0.000 0.978 342 Y HN 0.175 nan 8.280 nan 0.000 0.513 343 D N 0.049 120.465 120.400 0.026 0.000 2.116 343 D HA -0.199 4.514 4.640 0.121 0.000 0.193 343 D C 1.984 178.276 176.300 -0.012 0.000 0.998 343 D CA 1.738 55.732 54.000 -0.010 0.000 0.836 343 D CB -0.230 40.614 40.800 0.073 0.000 0.951 343 D HN 0.463 nan 8.370 nan 0.000 0.449 344 E N 0.295 120.538 120.200 0.071 0.000 2.150 344 E HA -0.066 4.357 4.350 0.121 0.000 0.193 344 E C 2.451 179.088 176.600 0.061 0.000 0.985 344 E CA 0.143 56.595 56.400 0.088 0.000 0.814 344 E CB -0.126 29.642 29.700 0.115 0.000 0.752 344 E HN 0.188 nan 8.360 nan 0.000 0.466 345 V N 1.642 121.546 119.914 -0.018 0.000 2.270 345 V HA -0.222 3.970 4.120 0.121 0.000 0.245 345 V C 2.299 178.344 176.094 -0.082 0.000 1.043 345 V CA 1.178 63.443 62.300 -0.059 0.000 1.014 345 V CB -0.348 31.386 31.823 -0.149 0.000 0.645 345 V HN 0.181 nan 8.190 nan 0.000 0.447 346 I N 1.360 121.770 120.570 -0.266 0.000 2.361 346 I HA -0.152 4.091 4.170 0.121 0.000 0.251 346 I C 2.464 178.552 176.117 -0.048 0.000 1.133 346 I CA 2.132 63.302 61.300 -0.218 0.000 1.413 346 I CB -1.374 36.405 38.000 -0.367 0.000 1.073 346 I HN 0.534 nan 8.210 nan 0.000 0.424 347 S N -0.408 115.288 115.700 -0.006 0.000 2.593 347 S HA 0.009 4.552 4.470 0.121 0.000 0.217 347 S C 0.749 175.392 174.600 0.070 0.000 0.966 347 S CA -0.475 57.741 58.200 0.027 0.000 0.914 347 S CB -0.870 62.346 63.200 0.026 0.000 0.776 347 S HN 0.194 nan 8.310 nan 0.000 0.523 348 F N 2.944 122.887 119.950 -0.011 0.000 2.578 348 F HA 0.415 5.005 4.527 0.105 0.000 0.376 348 F C -0.398 175.414 175.800 0.020 0.000 1.085 348 F CA -0.420 57.588 58.000 0.014 0.000 1.260 348 F CB 0.653 39.669 39.000 0.028 0.000 1.095 348 F HN -0.061 nan 8.300 nan 0.000 0.573 349 V N 8.292 127.710 119.914 -0.826 0.000 2.407 349 V HA 0.335 4.528 4.120 0.121 0.000 0.291 349 V C -2.007 173.488 176.094 -0.998 0.000 1.018 349 V CA -1.657 60.251 62.300 -0.654 0.000 0.842 349 V CB 1.340 32.978 31.823 -0.307 0.000 0.996 349 V HN 0.682 nan 8.190 nan 0.000 0.426 350 P HA 0.295 nan 4.420 nan 0.000 0.272 350 P C -2.544 174.653 177.300 -0.171 0.000 1.223 350 P CA -1.210 61.688 63.100 -0.336 0.000 0.784 350 P CB -0.183 31.554 31.700 0.062 0.000 0.923 351 P HA 0.236 nan 4.420 nan 0.000 0.269 351 P C -2.288 175.012 177.300 -0.001 0.000 1.215 351 P CA -0.870 62.217 63.100 -0.022 0.000 0.780 351 P CB -1.007 30.707 31.700 0.023 0.000 0.898 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.104 63.100 0.007 0.000 0.800 352 P CB 0.000 31.700 31.700 -0.000 0.000 0.726