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 2ghl_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVXXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXXA 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 0.000 176.364 176.300 0.107 0.000 0.893 5 R CA 0.000 56.167 56.100 0.112 0.000 0.921 5 R CB 0.000 30.381 30.300 0.136 0.000 0.687 6 P HA 0.211 nan 4.420 nan 0.000 0.277 6 P C -0.730 176.625 177.300 0.091 0.000 1.271 6 P CA -0.400 62.707 63.100 0.012 0.000 0.795 6 P CB 0.981 32.599 31.700 -0.136 0.000 1.101 7 T N -0.945 113.624 114.554 0.025 0.000 2.875 7 T HA 0.527 4.091 4.350 -1.309 0.000 0.284 7 T C -0.730 174.020 174.700 0.083 0.000 0.995 7 T CA -0.442 61.737 62.100 0.132 0.000 1.060 7 T CB -0.068 68.853 68.868 0.088 0.000 0.967 7 T HN 0.178 nan 8.240 nan 0.000 0.476 8 F N 2.651 122.634 119.950 0.055 0.000 2.557 8 F HA 0.720 4.460 4.527 -1.311 0.000 0.336 8 F C -0.473 175.426 175.800 0.166 0.000 1.058 8 F CA -0.728 57.302 58.000 0.050 0.000 0.988 8 F CB 1.827 40.819 39.000 -0.012 0.000 1.275 8 F HN 0.750 nan 8.300 nan 0.000 0.488 9 Y N -1.131 119.289 120.300 0.199 0.000 2.519 9 Y HA 0.727 4.492 4.550 -1.309 0.000 0.336 9 Y C -1.400 174.595 175.900 0.159 0.000 1.089 9 Y CA -1.660 56.522 58.100 0.137 0.000 1.025 9 Y CB 1.127 39.629 38.460 0.070 0.000 1.318 9 Y HN 0.512 nan 8.280 nan 0.000 0.452 10 R N 3.097 123.711 120.500 0.189 0.000 2.598 10 R HA 0.637 4.191 4.340 -1.309 0.000 0.279 10 R C -0.937 175.478 176.300 0.191 0.000 0.984 10 R CA -0.928 55.252 56.100 0.133 0.000 0.999 10 R CB 1.917 32.297 30.300 0.135 0.000 1.114 10 R HN 0.925 nan 8.270 nan 0.000 0.493 11 Q N 0.003 119.907 119.800 0.175 0.000 2.648 11 Q HA 0.358 3.912 4.340 -1.309 0.000 0.300 11 Q C -1.470 174.639 176.000 0.182 0.000 0.954 11 Q CA -1.076 54.829 55.803 0.171 0.000 0.757 11 Q CB 2.015 30.856 28.738 0.170 0.000 1.482 11 Q HN 0.539 nan 8.270 nan 0.000 0.437 12 E N 1.333 121.618 120.200 0.141 0.000 2.186 12 E HA 0.328 3.893 4.350 -1.309 0.000 0.255 12 E C -1.425 175.241 176.600 0.110 0.000 0.881 12 E CA -0.645 55.844 56.400 0.148 0.000 0.752 12 E CB 1.028 30.793 29.700 0.107 0.000 1.176 12 E HN 0.387 nan 8.360 nan 0.000 0.421 13 L N 4.432 125.738 121.223 0.139 0.000 2.294 13 L HA 0.325 3.880 4.340 -1.309 0.000 0.283 13 L C -0.520 176.406 176.870 0.093 0.000 1.015 13 L CA -0.505 54.361 54.840 0.043 0.000 0.831 13 L CB 0.271 42.241 42.059 -0.149 0.000 1.217 13 L HN 0.622 nan 8.230 nan 0.000 0.420 14 N N 3.773 122.507 118.700 0.056 0.000 2.667 14 N HA -0.255 3.699 4.740 -1.309 0.000 0.263 14 N C 0.788 176.337 175.510 0.065 0.000 1.038 14 N CA 1.097 54.177 53.050 0.050 0.000 0.749 14 N CB -0.757 37.751 38.487 0.034 0.000 0.892 14 N HN 0.734 nan 8.380 nan 0.000 0.546 15 K N -3.979 116.459 120.400 0.063 0.000 3.471 15 K HA -0.222 3.312 4.320 -1.309 0.000 0.289 15 K C -0.393 176.250 176.600 0.071 0.000 0.879 15 K CA 1.973 58.292 56.287 0.055 0.000 1.257 15 K CB -1.171 31.350 32.500 0.035 0.000 1.334 15 K HN 0.524 nan 8.250 nan 0.000 0.491 16 T N 1.282 115.910 114.554 0.123 0.000 2.907 16 T HA 0.472 4.037 4.350 -1.309 0.000 0.284 16 T C -0.090 174.749 174.700 0.231 0.000 1.004 16 T CA -0.622 61.565 62.100 0.145 0.000 1.063 16 T CB 1.885 70.885 68.868 0.219 0.000 0.992 16 T HN 0.216 nan 8.240 nan 0.000 0.483 17 I N 1.696 122.344 120.570 0.130 0.000 2.499 17 I HA 0.506 3.890 4.170 -1.309 0.000 0.296 17 I C -1.622 174.586 176.117 0.153 0.000 0.992 17 I CA -1.013 60.396 61.300 0.182 0.000 1.297 17 I CB 1.154 39.209 38.000 0.092 0.000 1.410 17 I HN 0.735 nan 8.210 nan 0.000 0.507 18 W N 5.929 127.289 121.300 0.101 0.000 2.830 18 W HA 0.410 4.284 4.660 -1.310 0.000 0.335 18 W C -0.560 175.992 176.519 0.054 0.000 1.043 18 W CA -0.510 56.926 57.345 0.152 0.000 1.239 18 W CB 1.027 30.549 29.460 0.102 0.000 1.378 18 W HN 0.429 nan 8.180 nan 0.000 0.456 19 E N 3.270 123.606 120.200 0.226 0.000 2.149 19 E HA 0.502 4.066 4.350 -1.309 0.000 0.255 19 E C -1.009 175.613 176.600 0.036 0.000 0.888 19 E CA -0.536 55.933 56.400 0.114 0.000 0.742 19 E CB 0.977 30.768 29.700 0.151 0.000 1.164 19 E HN 0.342 nan 8.360 nan 0.000 0.422 20 V N 1.554 121.368 119.914 -0.165 0.000 3.001 20 V HA 0.744 4.079 4.120 -1.309 0.000 0.314 20 V C -2.735 172.934 176.094 -0.707 0.000 1.099 20 V CA -2.810 59.261 62.300 -0.381 0.000 0.989 20 V CB 1.584 33.288 31.823 -0.198 0.000 1.040 20 V HN 0.474 nan 8.190 nan 0.000 0.434 21 P HA 0.182 nan 4.420 nan 0.000 0.270 21 P C 0.566 177.709 177.300 -0.262 0.000 1.227 21 P CA 0.034 62.517 63.100 -1.029 0.000 0.788 21 P CB 0.496 31.597 31.700 -0.999 0.000 0.926 22 E N 1.095 121.219 120.200 -0.126 0.000 2.204 22 E HA -0.180 3.384 4.350 -1.309 0.000 0.194 22 E C 1.894 178.440 176.600 -0.090 0.000 0.989 22 E CA 0.718 57.143 56.400 0.041 0.000 0.824 22 E CB -0.225 29.447 29.700 -0.048 0.000 0.756 22 E HN 0.413 nan 8.360 nan 0.000 0.477 23 R N 0.359 120.687 120.500 -0.287 0.000 2.159 23 R HA -0.194 3.361 4.340 -1.309 0.000 0.252 23 R C 0.197 176.189 176.300 -0.514 0.000 1.144 23 R CA 1.350 57.151 56.100 -0.499 0.000 0.961 23 R CB -0.213 29.580 30.300 -0.846 0.000 0.877 23 R HN 0.070 nan 8.270 nan 0.000 0.444 24 Y N 1.032 121.334 120.300 0.004 0.000 2.326 24 Y HA 0.312 4.076 4.550 -1.310 0.000 0.337 24 Y C 0.080 176.097 175.900 0.195 0.000 1.023 24 Y CA -0.897 57.252 58.100 0.082 0.000 1.143 24 Y CB 1.350 39.839 38.460 0.048 0.000 1.183 24 Y HN 0.058 nan 8.280 nan 0.000 0.485 25 Q N 1.321 121.303 119.800 0.304 0.000 2.433 25 Q HA 0.282 3.836 4.340 -1.309 0.000 0.279 25 Q C -0.428 175.693 176.000 0.200 0.000 1.105 25 Q CA -1.264 54.670 55.803 0.219 0.000 0.815 25 Q CB 1.833 30.633 28.738 0.104 0.000 1.403 25 Q HN 0.747 nan 8.270 nan 0.000 0.435 26 N N 0.143 118.918 118.700 0.125 0.000 2.727 26 N HA -0.164 3.790 4.740 -1.309 0.000 0.251 26 N C -1.008 174.536 175.510 0.056 0.000 1.040 26 N CA 0.215 53.308 53.050 0.072 0.000 0.712 26 N CB -0.889 37.624 38.487 0.042 0.000 0.912 26 N HN 0.416 nan 8.380 nan 0.000 0.545 27 L N -0.232 121.010 121.223 0.032 0.000 2.513 27 L HA 0.179 3.733 4.340 -1.309 0.000 0.272 27 L C 0.848 177.644 176.870 -0.123 0.000 1.187 27 L CA 0.477 55.261 54.840 -0.094 0.000 0.895 27 L CB 0.830 42.746 42.059 -0.238 0.000 1.147 27 L HN 0.244 nan 8.230 nan 0.000 0.483 28 S N 4.679 120.301 115.700 -0.130 0.000 2.594 28 S HA 0.566 4.251 4.470 -1.309 0.000 0.296 28 S C -2.499 172.016 174.600 -0.142 0.000 1.124 28 S CA -1.404 56.731 58.200 -0.107 0.000 1.011 28 S CB 1.914 65.086 63.200 -0.048 0.000 1.016 28 S HN 0.273 nan 8.310 nan 0.000 0.485 29 P HA 0.180 nan 4.420 nan 0.000 0.269 29 P C -0.086 177.178 177.300 -0.061 0.000 1.209 29 P CA -0.162 62.865 63.100 -0.122 0.000 0.776 29 P CB 0.826 32.479 31.700 -0.079 0.000 0.876 30 V N 0.764 120.655 119.914 -0.037 0.000 3.380 30 V HA 0.468 3.803 4.120 -1.309 0.000 0.277 30 V C 0.500 176.599 176.094 0.008 0.000 1.590 30 V CA 0.822 63.115 62.300 -0.011 0.000 1.019 30 V CB 0.576 32.393 31.823 -0.009 0.000 0.828 30 V HN 0.897 nan 8.190 nan 0.000 0.427 31 G N -0.829 107.978 108.800 0.013 0.000 2.328 31 G HA2 0.492 3.666 3.960 -1.309 0.000 0.299 31 G HA3 0.492 3.666 3.960 -1.309 0.000 0.299 31 G C -1.335 173.573 174.900 0.013 0.000 1.435 31 G CA 0.446 45.560 45.100 0.024 0.000 0.865 31 G HN 0.149 nan 8.290 nan 0.000 0.601 32 S N -1.939 113.768 115.700 0.011 0.000 2.615 32 S HA 0.955 4.640 4.470 -1.309 0.000 0.269 32 S C -0.208 174.379 174.600 -0.023 0.000 1.161 32 S CA 0.564 58.733 58.200 -0.051 0.000 0.817 32 S CB 1.573 64.755 63.200 -0.029 0.000 1.131 32 S HN 2.419 nan 8.310 nan 0.000 0.467 33 G N -0.027 108.686 108.800 -0.146 0.000 2.559 33 G HA2 0.605 3.780 3.960 -1.309 0.000 0.291 33 G HA3 0.605 3.780 3.960 -1.309 0.000 0.291 33 G C 0.377 175.230 174.900 -0.079 0.000 1.424 33 G CA 0.133 45.236 45.100 0.004 0.000 0.786 33 G HN 1.160 nan 8.290 nan 0.000 0.485 34 A N -0.850 121.995 122.820 0.041 0.000 2.125 34 A HA 0.078 3.613 4.320 -1.309 0.000 0.219 34 A C 1.815 179.369 177.584 -0.050 0.000 1.156 34 A CA 2.198 54.233 52.037 -0.004 0.000 0.671 34 A CB -0.849 18.170 19.000 0.032 0.000 0.794 34 A HN 1.306 nan 8.150 nan 0.000 0.459 35 Y N -2.523 117.679 120.300 -0.163 0.000 2.397 35 Y HA 0.463 4.227 4.550 -1.311 0.000 0.292 35 Y C 0.832 176.586 175.900 -0.244 0.000 1.115 35 Y CA 0.039 58.000 58.100 -0.231 0.000 1.208 35 Y CB -0.218 38.120 38.460 -0.203 0.000 1.046 35 Y HN 0.361 nan 8.280 nan 0.000 0.552 36 G N -0.354 107.904 108.800 -0.904 0.000 2.321 36 G HA2 0.394 3.568 3.960 -1.309 0.000 0.298 36 G HA3 0.394 3.568 3.960 -1.309 0.000 0.298 36 G C -1.734 172.741 174.900 -0.708 0.000 1.385 36 G CA -0.579 44.057 45.100 -0.773 0.000 0.856 36 G HN 0.166 nan 8.290 nan 0.000 0.584 37 S N -1.635 113.844 115.700 -0.369 0.000 2.607 37 S HA 0.869 4.553 4.470 -1.309 0.000 0.303 37 S C -0.446 174.236 174.600 0.137 0.000 1.086 37 S CA -0.702 57.453 58.200 -0.074 0.000 0.995 37 S CB 1.997 65.300 63.200 0.173 0.000 1.084 37 S HN 0.980 nan 8.310 nan 0.000 0.507 38 V N 0.787 120.807 119.914 0.178 0.000 2.789 38 V HA 0.564 3.899 4.120 -1.309 0.000 0.311 38 V C -0.772 175.344 176.094 0.036 0.000 1.073 38 V CA -0.628 61.777 62.300 0.174 0.000 0.921 38 V CB 1.649 33.513 31.823 0.068 0.000 1.009 38 V HN 1.039 nan 8.190 nan 0.000 0.426 39 C N 2.664 121.922 119.300 -0.070 0.000 2.626 39 C HA 0.858 4.533 4.460 -1.309 0.000 0.310 39 C C 0.666 175.601 174.990 -0.090 0.000 1.191 39 C CA -0.855 58.028 59.018 -0.225 0.000 1.517 39 C CB 1.382 28.764 27.740 -0.597 0.000 2.102 39 C HN 1.054 nan 8.230 nan 0.000 0.479 40 A N 1.901 124.686 122.820 -0.058 0.000 2.371 40 A HA 0.826 4.360 4.320 -1.309 0.000 0.257 40 A C 0.102 177.696 177.584 0.017 0.000 1.089 40 A CA 0.338 52.376 52.037 0.001 0.000 0.794 40 A CB 0.325 19.338 19.000 0.022 0.000 1.029 40 A HN 1.602 nan 8.150 nan 0.000 0.488 41 A N 0.516 123.384 122.820 0.080 0.000 2.583 41 A HA 0.735 4.269 4.320 -1.309 0.000 0.289 41 A C -1.367 176.361 177.584 0.240 0.000 1.151 41 A CA -0.465 51.667 52.037 0.158 0.000 0.695 41 A CB 0.704 19.809 19.000 0.175 0.000 1.290 41 A HN 1.171 nan 8.150 nan 0.000 0.419 42 F N 1.030 121.058 119.950 0.131 0.000 2.436 42 F HA 0.531 4.274 4.527 -1.307 0.000 0.340 42 F C -0.380 175.511 175.800 0.151 0.000 1.113 42 F CA -0.333 57.738 58.000 0.118 0.000 1.022 42 F CB 1.526 40.564 39.000 0.062 0.000 1.128 42 F HN 0.521 nan 8.300 nan 0.000 0.466 43 D N 3.568 123.817 120.400 -0.252 0.000 2.454 43 D HA 0.109 3.963 4.640 -1.309 0.000 0.225 43 D C 1.067 177.210 176.300 -0.261 0.000 1.081 43 D CA -0.161 53.759 54.000 -0.132 0.000 0.864 43 D CB 1.165 41.959 40.800 -0.010 0.000 1.040 43 D HN 0.671 nan 8.370 nan 0.000 0.517 44 T N 1.039 115.539 114.554 -0.090 0.000 2.929 44 T HA -0.164 3.401 4.350 -1.309 0.000 0.271 44 T C 1.568 176.220 174.700 -0.079 0.000 1.085 44 T CA 0.749 62.861 62.100 0.021 0.000 1.125 44 T CB 0.046 68.926 68.868 0.020 0.000 0.874 44 T HN 0.311 nan 8.240 nan 0.000 0.494 45 K N 1.359 121.664 120.400 -0.158 0.000 2.155 45 K HA -0.073 3.462 4.320 -1.309 0.000 0.203 45 K C 2.194 178.701 176.600 -0.154 0.000 1.052 45 K CA 1.703 57.906 56.287 -0.139 0.000 0.948 45 K CB -0.170 32.243 32.500 -0.146 0.000 0.728 45 K HN 0.643 nan 8.250 nan 0.000 0.448 46 T N -4.887 109.527 114.554 -0.233 0.000 2.971 46 T HA 0.227 3.792 4.350 -1.309 0.000 0.252 46 T C 1.273 175.646 174.700 -0.544 0.000 1.022 46 T CA 0.629 62.497 62.100 -0.388 0.000 0.980 46 T CB 0.711 69.306 68.868 -0.454 0.000 1.044 46 T HN 0.277 nan 8.240 nan 0.000 0.501 47 G N 1.232 109.766 108.800 -0.443 0.000 2.176 47 G HA2 -0.229 2.945 3.960 -1.309 0.000 0.253 47 G HA3 -0.229 2.945 3.960 -1.309 0.000 0.253 47 G C -0.079 174.476 174.900 -0.574 0.000 0.979 47 G CA 0.249 45.113 45.100 -0.394 0.000 0.641 47 G HN 0.808 nan 8.290 nan 0.000 0.530 48 H N -0.174 118.628 119.070 -0.447 0.000 2.482 48 H HA 0.632 4.402 4.556 -1.310 0.000 0.344 48 H C 0.706 175.786 175.328 -0.414 0.000 1.151 48 H CA -0.875 54.993 56.048 -0.299 0.000 1.300 48 H CB 0.727 30.444 29.762 -0.075 0.000 1.494 48 H HN 0.166 nan 8.280 nan 0.000 0.542 49 R N 1.274 121.757 120.500 -0.027 0.000 2.438 49 R HA 0.258 3.813 4.340 -1.309 0.000 0.287 49 R C -0.596 175.750 176.300 0.076 0.000 1.077 49 R CA -0.336 55.784 56.100 0.033 0.000 1.034 49 R CB 0.610 30.974 30.300 0.106 0.000 0.993 49 R HN 0.441 nan 8.270 nan 0.000 0.459 50 V N -0.821 119.142 119.914 0.081 0.000 3.141 50 V HA 0.941 4.275 4.120 -1.309 0.000 0.312 50 V C -0.866 175.255 176.094 0.046 0.000 1.157 50 V CA -1.238 61.105 62.300 0.072 0.000 1.041 50 V CB 2.163 34.032 31.823 0.077 0.000 1.071 50 V HN 0.755 nan 8.190 nan 0.000 0.441 51 A N 1.510 124.341 122.820 0.020 0.000 2.318 51 A HA 0.844 4.378 4.320 -1.309 0.000 0.317 51 A C -0.715 176.865 177.584 -0.006 0.000 1.159 51 A CA -0.635 51.410 52.037 0.013 0.000 0.799 51 A CB 1.382 20.395 19.000 0.022 0.000 1.194 51 A HN 1.417 nan 8.150 nan 0.000 0.479 52 V N 2.889 122.822 119.914 0.032 0.000 2.357 52 V HA 0.398 3.733 4.120 -1.309 0.000 0.284 52 V C 0.120 176.353 176.094 0.233 0.000 1.018 52 V CA -0.611 61.747 62.300 0.097 0.000 0.841 52 V CB 1.276 33.211 31.823 0.187 0.000 0.991 52 V HN 0.890 nan 8.190 nan 0.000 0.437 53 K N 4.513 124.965 120.400 0.087 0.000 2.240 53 K HA 0.404 3.939 4.320 -1.309 0.000 0.271 53 K C -0.266 176.204 176.600 -0.217 0.000 1.018 53 K CA -0.640 55.652 56.287 0.008 0.000 0.874 53 K CB 0.979 33.440 32.500 -0.065 0.000 1.098 53 K HN 0.623 nan 8.250 nan 0.000 0.458 54 K N 6.613 126.748 120.400 -0.442 0.000 2.262 54 K HA 0.192 3.727 4.320 -1.309 0.000 0.282 54 K C -0.438 175.729 176.600 -0.722 0.000 1.066 54 K CA -0.475 55.228 56.287 -0.974 0.000 0.901 54 K CB 0.490 32.062 32.500 -1.546 0.000 1.089 54 K HN 0.638 nan 8.250 nan 0.000 0.476 55 L N 2.792 123.615 121.223 -0.666 0.000 2.461 55 L HA -0.014 3.541 4.340 -1.309 0.000 0.272 55 L C 1.766 178.324 176.870 -0.520 0.000 1.197 55 L CA -0.109 54.415 54.840 -0.527 0.000 0.836 55 L CB 1.237 43.008 42.059 -0.480 0.000 1.105 55 L HN 0.780 nan 8.230 nan 0.000 0.477 56 S N 2.467 117.907 115.700 -0.433 0.000 2.325 56 S HA 0.019 3.704 4.470 -1.309 0.000 0.213 56 S C 0.988 175.414 174.600 -0.289 0.000 1.031 56 S CA 0.876 58.868 58.200 -0.347 0.000 0.984 56 S CB 0.149 63.185 63.200 -0.274 0.000 0.939 56 S HN 0.664 nan 8.310 nan 0.000 0.438 57 R N 0.824 121.173 120.500 -0.251 0.000 2.639 57 R HA 0.312 3.866 4.340 -1.309 0.000 0.273 57 R C -2.343 173.834 176.300 -0.205 0.000 1.732 57 R CA -1.444 54.566 56.100 -0.150 0.000 1.586 57 R CB 1.707 32.022 30.300 0.025 0.000 1.263 57 R HN 0.363 nan 8.270 nan 0.000 0.615 58 P HA -0.122 nan 4.420 nan 0.000 0.218 58 P C 0.097 176.880 177.300 -0.863 0.000 1.149 58 P CA 1.306 63.886 63.100 -0.867 0.000 0.817 58 P CB 0.205 31.078 31.700 -1.379 0.000 0.785 59 F N -0.610 119.311 119.950 -0.049 0.000 2.881 59 F HA 0.336 4.074 4.527 -1.314 0.000 0.343 59 F C 1.992 177.790 175.800 -0.003 0.000 1.233 59 F CA -0.729 57.263 58.000 -0.014 0.000 1.262 59 F CB -0.622 38.337 39.000 -0.069 0.000 0.980 59 F HN -0.096 nan 8.300 nan 0.000 0.506 60 Q N 0.868 120.724 119.800 0.094 0.000 2.331 60 Q HA 0.079 3.634 4.340 -1.309 0.000 0.203 60 Q C 0.251 176.196 176.000 -0.091 0.000 0.944 60 Q CA 0.905 56.700 55.803 -0.014 0.000 0.892 60 Q CB 0.469 29.177 28.738 -0.050 0.000 0.983 60 Q HN 0.348 nan 8.270 nan 0.000 0.482 61 S N -0.781 114.868 115.700 -0.084 0.000 2.638 61 S HA 0.267 3.952 4.470 -1.309 0.000 0.274 61 S C 0.694 175.334 174.600 0.066 0.000 1.157 61 S CA -0.563 57.607 58.200 -0.051 0.000 0.826 61 S CB 0.621 63.721 63.200 -0.167 0.000 1.139 61 S HN 0.249 nan 8.310 nan 0.000 0.474 62 I N 1.066 121.691 120.570 0.091 0.000 2.454 62 I HA -0.107 3.278 4.170 -1.309 0.000 0.254 62 I C 1.587 177.747 176.117 0.072 0.000 1.156 62 I CA 1.923 63.328 61.300 0.174 0.000 1.433 62 I CB -1.054 37.087 38.000 0.235 0.000 1.082 62 I HN 0.840 nan 8.210 nan 0.000 0.432 63 I N -0.288 120.303 120.570 0.035 0.000 2.480 63 I HA -0.115 3.269 4.170 -1.309 0.000 0.251 63 I C 2.424 178.574 176.117 0.055 0.000 1.124 63 I CA 1.285 62.590 61.300 0.007 0.000 1.444 63 I CB -1.037 36.976 38.000 0.022 0.000 1.098 63 I HN -0.009 nan 8.210 nan 0.000 0.428 64 H N 1.765 120.789 119.070 -0.076 0.000 2.319 64 H HA 0.022 3.793 4.556 -1.309 0.000 0.299 64 H C 2.392 177.640 175.328 -0.133 0.000 1.092 64 H CA 1.640 57.620 56.048 -0.114 0.000 1.302 64 H CB -0.746 28.945 29.762 -0.117 0.000 1.373 64 H HN 0.514 nan 8.280 nan 0.000 0.497 65 A N 0.769 123.648 122.820 0.099 0.000 1.883 65 A HA -0.234 3.301 4.320 -1.309 0.000 0.217 65 A C 2.326 179.878 177.584 -0.053 0.000 1.186 65 A CA 2.044 54.192 52.037 0.185 0.000 0.624 65 A CB -0.507 18.742 19.000 0.416 0.000 0.822 65 A HN 0.433 nan 8.150 nan 0.000 0.444 66 K N -0.544 119.588 120.400 -0.446 0.000 2.057 66 K HA -0.166 3.368 4.320 -1.309 0.000 0.206 66 K C 2.325 178.717 176.600 -0.345 0.000 1.050 66 K CA 1.417 57.153 56.287 -0.918 0.000 0.935 66 K CB -0.206 31.606 32.500 -1.147 0.000 0.715 66 K HN 0.423 nan 8.250 nan 0.000 0.439 67 R N 0.119 120.501 120.500 -0.197 0.000 2.083 67 R HA -0.130 3.425 4.340 -1.309 0.000 0.237 67 R C 1.948 178.173 176.300 -0.124 0.000 1.137 67 R CA 2.264 58.290 56.100 -0.124 0.000 0.951 67 R CB -0.478 29.745 30.300 -0.129 0.000 0.851 67 R HN 0.204 nan 8.270 nan 0.000 0.434 68 T N -0.151 114.317 114.554 -0.144 0.000 2.665 68 T HA -0.239 3.326 4.350 -1.309 0.000 0.268 68 T C 1.384 176.065 174.700 -0.032 0.000 1.035 68 T CA 1.782 63.796 62.100 -0.142 0.000 1.151 68 T CB -0.464 68.257 68.868 -0.245 0.000 0.862 68 T HN 0.443 nan 8.240 nan 0.000 0.438 69 Y N 1.745 121.989 120.300 -0.094 0.000 2.242 69 Y HA -0.037 3.738 4.550 -1.292 0.000 0.291 69 Y C 2.701 178.453 175.900 -0.246 0.000 1.137 69 Y CA 1.326 59.365 58.100 -0.101 0.000 1.181 69 Y CB -0.108 38.315 38.460 -0.062 0.000 0.989 69 Y HN -0.024 nan 8.280 nan 0.000 0.527 70 R N 0.644 121.009 120.500 -0.225 0.000 2.083 70 R HA -0.247 3.308 4.340 -1.309 0.000 0.237 70 R C 2.309 178.571 176.300 -0.065 0.000 1.137 70 R CA 2.145 58.202 56.100 -0.072 0.000 0.951 70 R CB -0.464 29.950 30.300 0.190 0.000 0.851 70 R HN 0.535 nan 8.270 nan 0.000 0.434 71 E N 0.369 120.510 120.200 -0.098 0.000 2.051 71 E HA -0.204 3.361 4.350 -1.309 0.000 0.192 71 E C 2.153 178.685 176.600 -0.113 0.000 0.991 71 E CA 1.147 57.481 56.400 -0.110 0.000 0.799 71 E CB -0.109 29.507 29.700 -0.140 0.000 0.748 71 E HN 0.404 nan 8.360 nan 0.000 0.449 72 L N 0.459 121.594 121.223 -0.148 0.000 2.017 72 L HA -0.193 3.362 4.340 -1.309 0.000 0.208 72 L C 2.661 179.458 176.870 -0.122 0.000 1.073 72 L CA 1.124 55.883 54.840 -0.134 0.000 0.745 72 L CB -0.237 41.750 42.059 -0.119 0.000 0.894 72 L HN 0.182 nan 8.230 nan 0.000 0.432 73 R N -0.358 119.996 120.500 -0.243 0.000 2.083 73 R HA -0.196 3.358 4.340 -1.309 0.000 0.237 73 R C 2.047 178.412 176.300 0.108 0.000 1.137 73 R CA 1.242 57.264 56.100 -0.131 0.000 0.951 73 R CB -1.228 28.874 30.300 -0.330 0.000 0.851 73 R HN 0.287 nan 8.270 nan 0.000 0.434 74 L N 1.083 122.364 121.223 0.097 0.000 2.017 74 L HA -0.101 3.454 4.340 -1.309 0.000 0.208 74 L C 2.216 179.154 176.870 0.113 0.000 1.073 74 L CA 1.566 56.447 54.840 0.069 0.000 0.745 74 L CB -0.720 41.404 42.059 0.108 0.000 0.894 74 L HN 0.101 nan 8.230 nan 0.000 0.432 75 L N -0.900 120.378 121.223 0.092 0.000 2.093 75 L HA -0.201 3.353 4.340 -1.309 0.000 0.208 75 L C 2.531 179.481 176.870 0.133 0.000 1.085 75 L CA 1.161 56.068 54.840 0.112 0.000 0.755 75 L CB -0.421 41.646 42.059 0.014 0.000 0.904 75 L HN 0.239 nan 8.230 nan 0.000 0.435 76 K N -1.154 119.327 120.400 0.135 0.000 2.147 76 K HA -0.227 3.307 4.320 -1.309 0.000 0.205 76 K C 2.011 178.751 176.600 0.232 0.000 1.049 76 K CA 1.209 57.623 56.287 0.210 0.000 0.936 76 K CB -0.142 32.486 32.500 0.213 0.000 0.722 76 K HN 0.253 nan 8.250 nan 0.000 0.446 77 H N -0.240 118.888 119.070 0.096 0.000 2.436 77 H HA 0.117 5.034 4.556 0.600 0.000 0.294 77 H C 0.117 175.503 175.328 0.095 0.000 1.048 77 H CA 0.594 56.681 56.048 0.066 0.000 1.353 77 H CB 0.314 30.017 29.762 -0.100 0.000 1.414 77 H HN -0.084 nan 8.280 nan 0.000 0.536 78 M N 1.818 121.493 119.600 0.125 0.000 2.220 78 M HA 0.126 3.820 4.480 -1.309 0.000 0.343 78 M C -0.576 175.752 176.300 0.046 0.000 1.470 78 M CA 0.630 56.002 55.300 0.120 0.000 1.161 78 M CB 0.276 32.955 32.600 0.131 0.000 1.737 78 M HN 0.127 nan 8.290 nan 0.000 0.464 79 K N 3.173 123.566 120.400 -0.011 0.000 2.753 79 K HA 0.389 3.923 4.320 -1.309 0.000 0.185 79 K C -1.148 175.261 176.600 -0.319 0.000 1.071 79 K CA -0.386 55.847 56.287 -0.090 0.000 0.999 79 K CB 1.106 33.597 32.500 -0.016 0.000 1.244 79 K HN 0.620 nan 8.250 nan 0.000 0.594 80 H N -0.241 118.520 119.070 -0.515 0.000 3.046 80 H HA 0.098 3.868 4.556 -1.311 0.000 0.363 80 H C 0.095 175.220 175.328 -0.338 0.000 1.203 80 H CA -0.502 55.165 56.048 -0.635 0.000 1.169 80 H CB 1.520 30.535 29.762 -1.246 0.000 1.851 80 H HN 0.240 nan 8.280 nan 0.000 0.546 81 E N 1.623 121.466 120.200 -0.594 0.000 2.150 81 E HA -0.092 3.472 4.350 -1.309 0.000 0.193 81 E C 0.316 176.785 176.600 -0.218 0.000 0.985 81 E CA 1.397 57.588 56.400 -0.349 0.000 0.814 81 E CB -0.061 29.425 29.700 -0.356 0.000 0.752 81 E HN 0.567 nan 8.360 nan 0.000 0.466 82 N N -0.024 118.601 118.700 -0.124 0.000 2.295 82 N HA 0.167 4.122 4.740 -1.309 0.000 0.221 82 N C -1.257 174.243 175.510 -0.018 0.000 1.129 82 N CA -0.063 52.970 53.050 -0.028 0.000 0.836 82 N CB 1.043 39.510 38.487 -0.033 0.000 1.040 82 N HN -0.114 nan 8.380 nan 0.000 0.494 83 V N 1.204 121.102 119.914 -0.028 0.000 2.623 83 V HA 0.304 3.639 4.120 -1.309 0.000 0.304 83 V C -0.081 176.064 176.094 0.085 0.000 1.054 83 V CA -1.034 61.224 62.300 -0.071 0.000 0.882 83 V CB 1.939 33.559 31.823 -0.339 0.000 1.002 83 V HN 0.042 nan 8.190 nan 0.000 0.424 84 I N 4.361 125.105 120.570 0.290 0.000 2.821 84 I HA 0.352 3.736 4.170 -1.309 0.000 0.294 84 I C 1.102 177.398 176.117 0.298 0.000 1.210 84 I CA 1.627 63.092 61.300 0.276 0.000 1.430 84 I CB 0.323 38.455 38.000 0.219 0.000 1.356 84 I HN 0.792 nan 8.210 nan 0.000 0.563 85 G N 6.047 114.943 108.800 0.159 0.000 3.108 85 G HA2 0.629 3.804 3.960 -1.309 0.000 0.268 85 G HA3 0.629 3.804 3.960 -1.309 0.000 0.268 85 G C -1.286 173.651 174.900 0.062 0.000 1.361 85 G CA -0.747 44.428 45.100 0.125 0.000 1.047 85 G HN 0.430 nan 8.290 nan 0.000 0.540 86 L N 1.638 122.906 121.223 0.075 0.000 2.295 86 L HA 0.352 3.906 4.340 -1.309 0.000 0.281 86 L C 0.995 177.935 176.870 0.117 0.000 1.018 86 L CA -0.579 54.283 54.840 0.037 0.000 0.841 86 L CB 1.274 43.356 42.059 0.039 0.000 1.218 86 L HN 0.498 nan 8.230 nan 0.000 0.424 87 L N 2.223 123.457 121.223 0.018 0.000 2.072 87 L HA 0.051 3.606 4.340 -1.309 0.000 0.205 87 L C 0.232 177.250 176.870 0.247 0.000 1.079 87 L CA 1.101 55.996 54.840 0.092 0.000 0.752 87 L CB -0.090 41.945 42.059 -0.040 0.000 0.906 87 L HN 0.600 nan 8.230 nan 0.000 0.436 88 D N -1.819 118.605 120.400 0.041 0.000 2.655 88 D HA 0.421 4.275 4.640 -1.309 0.000 0.229 88 D C -1.546 174.547 176.300 -0.345 0.000 1.229 88 D CA -0.227 53.771 54.000 -0.004 0.000 0.807 88 D CB 2.969 43.945 40.800 0.294 0.000 1.514 88 D HN -0.258 nan 8.370 nan 0.000 0.444 89 V N 3.487 123.110 119.914 -0.485 0.000 2.709 89 V HA 0.905 4.239 4.120 -1.309 0.000 0.308 89 V C -1.632 174.464 176.094 0.004 0.000 1.062 89 V CA -0.486 61.610 62.300 -0.340 0.000 0.901 89 V CB 1.177 32.739 31.823 -0.435 0.000 1.003 89 V HN 0.504 nan 8.190 nan 0.000 0.425 90 F N 2.564 122.561 119.950 0.078 0.000 2.645 90 F HA 0.875 4.617 4.527 -1.308 0.000 0.310 90 F C -0.701 175.295 175.800 0.326 0.000 1.102 90 F CA -0.697 57.419 58.000 0.193 0.000 0.952 90 F CB 1.703 40.833 39.000 0.216 0.000 1.326 90 F HN 0.544 nan 8.300 nan 0.000 0.456 91 T N 1.441 116.344 114.554 0.582 0.000 2.876 91 T HA 0.545 4.110 4.350 -1.309 0.000 0.289 91 T C -2.228 172.708 174.700 0.394 0.000 1.014 91 T CA -2.038 60.395 62.100 0.554 0.000 0.986 91 T CB 1.827 71.054 68.868 0.599 0.000 1.021 91 T HN 0.506 nan 8.240 nan 0.000 0.458 92 P HA 0.171 nan 4.420 nan 0.000 0.219 92 P C 0.356 177.540 177.300 -0.193 0.000 1.150 92 P CA 0.247 63.054 63.100 -0.488 0.000 0.814 92 P CB -0.311 31.166 31.700 -0.372 0.000 0.787 93 A N 1.247 124.119 122.820 0.087 0.000 2.616 93 A HA -0.127 3.407 4.320 -1.309 0.000 0.234 93 A C 1.241 178.897 177.584 0.121 0.000 1.024 93 A CA 0.554 52.685 52.037 0.156 0.000 0.758 93 A CB -0.141 19.086 19.000 0.378 0.000 0.939 93 A HN 0.250 nan 8.150 nan 0.000 0.510 94 R N 1.348 121.895 120.500 0.078 0.000 2.397 94 R HA 0.185 3.739 4.340 -1.309 0.000 0.241 94 R C 0.246 176.609 176.300 0.104 0.000 0.914 94 R CA 0.739 56.890 56.100 0.085 0.000 1.071 94 R CB -0.067 30.257 30.300 0.040 0.000 1.116 94 R HN 0.806 nan 8.270 nan 0.000 0.524 95 S N -0.820 114.922 115.700 0.070 0.000 2.579 95 S HA 0.238 3.922 4.470 -1.309 0.000 0.272 95 S C 0.545 174.964 174.600 -0.303 0.000 1.141 95 S CA -0.969 57.201 58.200 -0.050 0.000 0.843 95 S CB 1.793 64.961 63.200 -0.054 0.000 1.122 95 S HN 0.061 nan 8.310 nan 0.000 0.468 96 L N 0.732 121.528 121.223 -0.711 0.000 2.081 96 L HA -0.160 3.395 4.340 -1.309 0.000 0.212 96 L C 2.156 178.851 176.870 -0.293 0.000 1.080 96 L CA 2.064 56.391 54.840 -0.854 0.000 0.754 96 L CB -0.517 41.130 42.059 -0.687 0.000 0.893 96 L HN 0.856 nan 8.230 nan 0.000 0.433 97 E N 0.016 120.105 120.200 -0.185 0.000 2.072 97 E HA -0.227 3.338 4.350 -1.309 0.000 0.190 97 E C 1.729 178.304 176.600 -0.042 0.000 0.982 97 E CA 1.376 57.719 56.400 -0.095 0.000 0.803 97 E CB -0.055 29.601 29.700 -0.074 0.000 0.755 97 E HN 0.656 nan 8.360 nan 0.000 0.453 98 E N 0.034 120.227 120.200 -0.013 0.000 2.476 98 E HA -0.066 3.498 4.350 -1.309 0.000 0.191 98 E C -0.262 176.405 176.600 0.113 0.000 1.064 98 E CA -0.317 56.103 56.400 0.033 0.000 0.866 98 E CB -0.179 29.540 29.700 0.030 0.000 0.952 98 E HN 0.078 nan 8.360 nan 0.000 0.492 99 F N 2.296 122.203 119.950 -0.073 0.000 2.462 99 F HA 0.250 3.989 4.527 -1.312 0.000 0.360 99 F C 0.072 175.911 175.800 0.065 0.000 1.134 99 F CA -0.550 57.455 58.000 0.007 0.000 1.148 99 F CB 0.293 39.238 39.000 -0.092 0.000 1.147 99 F HN -0.084 nan 8.300 nan 0.000 0.550 100 N N 2.481 121.124 118.700 -0.095 0.000 2.110 100 N HA 0.088 4.043 4.740 -1.309 0.000 0.230 100 N C -1.598 173.843 175.510 -0.115 0.000 1.353 100 N CA -0.142 52.866 53.050 -0.070 0.000 0.807 100 N CB 0.301 38.791 38.487 0.005 0.000 1.244 100 N HN 0.388 nan 8.380 nan 0.000 0.504 101 D N 0.404 120.730 120.400 -0.123 0.000 2.879 101 D HA 0.381 4.235 4.640 -1.309 0.000 0.236 101 D C -1.015 175.236 176.300 -0.081 0.000 1.171 101 D CA -0.273 53.629 54.000 -0.164 0.000 0.868 101 D CB 2.846 43.613 40.800 -0.055 0.000 1.598 101 D HN -0.240 nan 8.370 nan 0.000 0.497 102 V N 2.429 122.167 119.914 -0.295 0.000 2.588 102 V HA 0.433 3.768 4.120 -1.309 0.000 0.304 102 V C -1.157 174.636 176.094 -0.503 0.000 1.042 102 V CA -0.719 61.472 62.300 -0.181 0.000 0.877 102 V CB 1.496 33.240 31.823 -0.131 0.000 0.996 102 V HN 0.408 nan 8.190 nan 0.000 0.425 103 Y N 4.366 124.387 120.300 -0.466 0.000 2.409 103 Y HA 0.762 4.525 4.550 -1.311 0.000 0.343 103 Y C -0.184 175.317 175.900 -0.666 0.000 0.973 103 Y CA -0.786 56.904 58.100 -0.683 0.000 1.064 103 Y CB 1.873 39.604 38.460 -1.215 0.000 1.207 103 Y HN 0.430 nan 8.280 nan 0.000 0.452 104 L N 3.634 124.667 121.223 -0.315 0.000 2.362 104 L HA 0.854 4.409 4.340 -1.309 0.000 0.271 104 L C -1.051 175.707 176.870 -0.186 0.000 1.002 104 L CA -1.102 53.581 54.840 -0.261 0.000 0.818 104 L CB 1.908 43.844 42.059 -0.204 0.000 1.298 104 L HN 0.285 nan 8.230 nan 0.000 0.420 105 V N 0.889 120.700 119.914 -0.171 0.000 2.656 105 V HA 0.756 4.090 4.120 -1.309 0.000 0.307 105 V C -0.224 175.808 176.094 -0.103 0.000 1.051 105 V CA -0.347 61.877 62.300 -0.127 0.000 0.893 105 V CB 2.028 33.770 31.823 -0.135 0.000 0.999 105 V HN 0.875 nan 8.190 nan 0.000 0.426 106 T N 1.413 115.912 114.554 -0.093 0.000 2.754 106 T HA 0.506 4.071 4.350 -1.309 0.000 0.296 106 T C -0.903 173.720 174.700 -0.128 0.000 1.205 106 T CA -0.593 61.426 62.100 -0.135 0.000 1.009 106 T CB 1.171 70.004 68.868 -0.058 0.000 1.368 106 T HN 0.802 nan 8.240 nan 0.000 0.509 107 H N 0.787 119.871 119.070 0.022 0.000 2.897 107 H HA 0.401 4.171 4.556 -1.310 0.000 0.347 107 H C 0.089 175.417 175.328 -0.001 0.000 1.068 107 H CA -0.310 55.739 56.048 0.002 0.000 1.426 107 H CB 0.322 30.063 29.762 -0.035 0.000 1.410 107 H HN 0.288 nan 8.280 nan 0.000 0.597 108 L N 3.223 124.521 121.223 0.126 0.000 2.349 108 L HA 0.237 3.791 4.340 -1.309 0.000 0.275 108 L C -0.838 176.064 176.870 0.054 0.000 1.115 108 L CA -0.050 54.833 54.840 0.072 0.000 0.820 108 L CB 0.434 42.531 42.059 0.062 0.000 1.135 108 L HN 0.581 nan 8.230 nan 0.000 0.445 109 M N 3.813 123.435 119.600 0.037 0.000 2.393 109 M HA 0.333 4.028 4.480 -1.309 0.000 0.316 109 M C 1.059 177.367 176.300 0.013 0.000 1.087 109 M CA -0.422 54.888 55.300 0.017 0.000 0.937 109 M CB 1.243 33.850 32.600 0.012 0.000 1.668 109 M HN 0.736 nan 8.290 nan 0.000 0.438 110 G N 1.952 110.756 108.800 0.007 0.000 2.408 110 G HA2 0.269 3.444 3.960 -1.309 0.000 0.217 110 G HA3 0.269 3.444 3.960 -1.309 0.000 0.217 110 G C 0.362 175.266 174.900 0.007 0.000 1.150 110 G CA 0.988 46.093 45.100 0.010 0.000 0.776 110 G HN 0.837 nan 8.290 nan 0.000 0.542 111 A N -0.606 122.213 122.820 -0.001 0.000 2.564 111 A HA 0.585 4.119 4.320 -1.309 0.000 0.291 111 A C -1.708 175.867 177.584 -0.015 0.000 1.102 111 A CA -0.080 51.955 52.037 -0.004 0.000 0.660 111 A CB 0.919 19.918 19.000 -0.002 0.000 1.283 111 A HN 0.255 nan 8.150 nan 0.000 0.430 112 D N -0.909 119.481 120.400 -0.017 0.000 2.525 112 D HA 0.554 4.409 4.640 -1.309 0.000 0.249 112 D C 0.410 176.690 176.300 -0.034 0.000 1.072 112 D CA -0.650 53.331 54.000 -0.032 0.000 1.067 112 D CB 0.571 41.351 40.800 -0.033 0.000 1.282 112 D HN 0.278 nan 8.370 nan 0.000 0.587 113 L N -0.231 120.961 121.223 -0.051 0.000 2.418 113 L HA 0.117 3.671 4.340 -1.309 0.000 0.218 113 L C 1.933 178.789 176.870 -0.024 0.000 1.125 113 L CA 0.246 55.059 54.840 -0.046 0.000 0.835 113 L CB -0.448 41.569 42.059 -0.071 0.000 0.953 113 L HN 0.519 nan 8.230 nan 0.000 0.454 114 N N 0.848 119.534 118.700 -0.024 0.000 2.309 114 N HA -0.210 3.745 4.740 -1.309 0.000 0.182 114 N C 1.626 177.152 175.510 0.027 0.000 1.018 114 N CA 1.210 54.267 53.050 0.012 0.000 0.876 114 N CB 0.140 38.634 38.487 0.012 0.000 0.972 114 N HN 0.439 nan 8.380 nan 0.000 0.434 115 N N 0.676 119.384 118.700 0.013 0.000 2.142 115 N HA -0.119 3.835 4.740 -1.309 0.000 0.186 115 N C 0.334 175.858 175.510 0.023 0.000 1.023 115 N CA 0.483 53.544 53.050 0.018 0.000 0.852 115 N CB -0.157 38.336 38.487 0.011 0.000 0.998 115 N HN -0.035 nan 8.380 nan 0.000 0.424 116 I N 0.886 121.466 120.570 0.017 0.000 2.906 116 I HA -0.057 3.328 4.170 -1.309 0.000 0.301 116 I C 0.235 176.375 176.117 0.039 0.000 1.221 116 I CA 0.659 61.975 61.300 0.025 0.000 1.435 116 I CB 0.295 38.303 38.000 0.014 0.000 1.345 116 I HN 0.076 nan 8.210 nan 0.000 0.558 123 T N -4.201 110.406 114.554 0.088 0.000 2.824 123 T HA 0.199 3.763 4.350 -1.309 0.000 0.277 123 T C 0.455 175.222 174.700 0.111 0.000 0.975 123 T CA 0.087 62.216 62.100 0.048 0.000 0.966 123 T CB 1.650 70.486 68.868 -0.053 0.000 1.054 123 T HN 0.746 nan 8.240 nan 0.000 0.533 124 D N -0.215 120.245 120.400 0.099 0.000 2.097 124 D HA -0.144 3.710 4.640 -1.309 0.000 0.195 124 D C 1.663 178.064 176.300 0.167 0.000 0.989 124 D CA 1.555 55.646 54.000 0.152 0.000 0.827 124 D CB -0.265 40.618 40.800 0.137 0.000 0.966 124 D HN 0.817 nan 8.370 nan 0.000 0.456 125 D N -1.808 118.669 120.400 0.128 0.000 2.317 125 D HA -0.150 3.705 4.640 -1.309 0.000 0.211 125 D C 1.585 178.066 176.300 0.302 0.000 0.966 125 D CA 0.794 54.895 54.000 0.170 0.000 0.876 125 D CB 0.023 40.889 40.800 0.111 0.000 0.927 125 D HN 0.211 nan 8.370 nan 0.000 0.519 126 H N -0.623 118.529 119.070 0.137 0.000 2.363 126 H HA 0.033 3.804 4.556 -1.308 0.000 0.301 126 H C 2.161 177.581 175.328 0.155 0.000 1.074 126 H CA 1.137 57.275 56.048 0.150 0.000 1.354 126 H CB -0.342 29.485 29.762 0.108 0.000 1.397 126 H HN 0.064 nan 8.280 nan 0.000 0.516 127 V N 0.810 120.892 119.914 0.280 0.000 2.343 127 V HA -0.270 3.065 4.120 -1.309 0.000 0.247 127 V C 2.275 178.538 176.094 0.281 0.000 1.051 127 V CA 1.767 64.213 62.300 0.242 0.000 1.036 127 V CB -0.475 31.502 31.823 0.256 0.000 0.654 127 V HN 0.445 nan 8.190 nan 0.000 0.451 128 Q N -0.993 118.951 119.800 0.240 0.000 2.045 128 Q HA -0.263 3.292 4.340 -1.309 0.000 0.206 128 Q C 2.215 178.365 176.000 0.249 0.000 0.991 128 Q CA 2.345 58.244 55.803 0.160 0.000 0.851 128 Q CB -0.362 28.389 28.738 0.022 0.000 0.911 128 Q HN 0.616 nan 8.270 nan 0.000 0.418 129 F N 1.062 120.945 119.950 -0.110 0.000 2.113 129 F HA -0.129 3.613 4.527 -1.307 0.000 0.297 129 F C 1.794 177.469 175.800 -0.209 0.000 1.103 129 F CA 1.155 58.871 58.000 -0.473 0.000 1.248 129 F CB -0.350 38.413 39.000 -0.394 0.000 0.999 129 F HN -0.026 nan 8.300 nan 0.000 0.475 130 L N -0.350 120.767 121.223 -0.177 0.000 2.017 130 L HA -0.255 3.300 4.340 -1.309 0.000 0.208 130 L C 2.466 179.223 176.870 -0.188 0.000 1.073 130 L CA 0.847 55.533 54.840 -0.256 0.000 0.745 130 L CB -0.740 41.242 42.059 -0.128 0.000 0.894 130 L HN 0.091 nan 8.230 nan 0.000 0.432 131 I N -0.976 119.581 120.570 -0.022 0.000 2.315 131 I HA -0.304 3.080 4.170 -1.309 0.000 0.248 131 I C 2.510 178.476 176.117 -0.251 0.000 1.117 131 I CA 1.496 62.795 61.300 -0.002 0.000 1.404 131 I CB -1.277 36.891 38.000 0.280 0.000 1.071 131 I HN 0.260 nan 8.210 nan 0.000 0.419 132 Y N 2.284 122.317 120.300 -0.446 0.000 2.114 132 Y HA -0.296 3.470 4.550 -1.306 0.000 0.282 132 Y C 2.704 178.323 175.900 -0.468 0.000 1.165 132 Y CA 2.016 59.668 58.100 -0.747 0.000 1.148 132 Y CB -0.352 37.824 38.460 -0.474 0.000 0.972 132 Y HN 0.251 nan 8.280 nan 0.000 0.504 133 Q N -0.234 119.268 119.800 -0.496 0.000 2.123 133 Q HA -0.108 3.446 4.340 -1.309 0.000 0.199 133 Q C 2.379 178.144 176.000 -0.392 0.000 0.966 133 Q CA 1.736 57.252 55.803 -0.477 0.000 0.845 133 Q CB -0.115 28.336 28.738 -0.478 0.000 0.907 133 Q HN 0.555 nan 8.270 nan 0.000 0.439 134 I N 0.746 121.113 120.570 -0.339 0.000 2.208 134 I HA -0.317 3.068 4.170 -1.309 0.000 0.245 134 I C 2.126 178.062 176.117 -0.301 0.000 1.097 134 I CA 1.237 62.374 61.300 -0.271 0.000 1.363 134 I CB -0.238 37.633 38.000 -0.216 0.000 1.051 134 I HN 0.208 nan 8.210 nan 0.000 0.413 135 L N 0.033 121.039 121.223 -0.363 0.000 2.093 135 L HA -0.186 3.368 4.340 -1.309 0.000 0.208 135 L C 2.745 179.397 176.870 -0.362 0.000 1.085 135 L CA 1.172 55.804 54.840 -0.347 0.000 0.755 135 L CB -0.521 41.309 42.059 -0.382 0.000 0.904 135 L HN 0.193 nan 8.230 nan 0.000 0.435 136 R N 0.202 120.420 120.500 -0.470 0.000 2.075 136 R HA -0.123 3.431 4.340 -1.309 0.000 0.232 136 R C 2.272 178.422 176.300 -0.250 0.000 1.126 136 R CA 1.471 57.361 56.100 -0.351 0.000 0.963 136 R CB -0.463 29.562 30.300 -0.459 0.000 0.858 136 R HN 0.350 nan 8.270 nan 0.000 0.435 137 G N 0.802 109.446 108.800 -0.259 0.000 2.402 137 G HA2 -0.223 2.952 3.960 -1.309 0.000 0.216 137 G HA3 -0.223 2.952 3.960 -1.309 0.000 0.216 137 G C 1.212 175.888 174.900 -0.373 0.000 1.162 137 G CA 0.330 45.215 45.100 -0.358 0.000 0.777 137 G HN 0.204 nan 8.290 nan 0.000 0.539 138 L N 0.912 121.926 121.223 -0.349 0.000 2.083 138 L HA 0.048 3.603 4.340 -1.309 0.000 0.209 138 L C 2.673 179.269 176.870 -0.457 0.000 1.083 138 L CA 1.802 56.366 54.840 -0.461 0.000 0.752 138 L CB -0.618 41.157 42.059 -0.473 0.000 0.899 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 K N -1.632 118.596 120.400 -0.286 0.000 2.063 139 K HA -0.284 3.250 4.320 -1.309 0.000 0.208 139 K C 2.331 178.859 176.600 -0.119 0.000 1.048 139 K CA 1.866 58.065 56.287 -0.147 0.000 0.928 139 K CB -0.409 32.041 32.500 -0.083 0.000 0.713 139 K HN 0.320 nan 8.250 nan 0.000 0.442 140 Y N 1.191 121.276 120.300 -0.358 0.000 2.145 140 Y HA -0.174 3.592 4.550 -1.306 0.000 0.286 140 Y C 1.842 177.594 175.900 -0.245 0.000 1.145 140 Y CA 1.763 59.646 58.100 -0.361 0.000 1.148 140 Y CB -0.081 37.919 38.460 -0.766 0.000 0.981 140 Y HN 0.014 nan 8.280 nan 0.000 0.507 141 I N -0.667 119.788 120.570 -0.192 0.000 2.202 141 I HA -0.334 3.051 4.170 -1.309 0.000 0.242 141 I C 2.183 178.293 176.117 -0.012 0.000 1.091 141 I CA 1.359 62.559 61.300 -0.166 0.000 1.368 141 I CB -0.552 37.350 38.000 -0.165 0.000 1.058 141 I HN 0.265 nan 8.210 nan 0.000 0.410 142 H N 0.478 119.495 119.070 -0.088 0.000 2.422 142 H HA -0.127 3.640 4.556 -1.315 0.000 0.298 142 H C 2.550 177.845 175.328 -0.055 0.000 1.098 142 H CA 1.537 57.560 56.048 -0.041 0.000 1.315 142 H CB -0.584 29.167 29.762 -0.019 0.000 1.382 142 H HN 0.383 nan 8.280 nan 0.000 0.523 143 S N -0.369 115.341 115.700 0.017 0.000 2.481 143 S HA 0.081 3.765 4.470 -1.309 0.000 0.231 143 S C 1.966 176.535 174.600 -0.051 0.000 0.996 143 S CA 0.486 58.666 58.200 -0.033 0.000 0.942 143 S CB -0.060 63.093 63.200 -0.077 0.000 0.768 143 S HN 0.393 nan 8.310 nan 0.000 0.520 144 A N 1.067 123.842 122.820 -0.075 0.000 2.370 144 A HA 0.337 3.872 4.320 -1.309 0.000 0.238 144 A C 0.305 177.938 177.584 0.081 0.000 1.289 144 A CA 0.102 52.141 52.037 0.005 0.000 0.885 144 A CB -0.506 18.479 19.000 -0.026 0.000 0.961 144 A HN 0.331 nan 8.150 nan 0.000 0.499 145 D N -0.977 119.457 120.400 0.057 0.000 2.811 145 D HA -0.169 3.685 4.640 -1.309 0.000 0.231 145 D C -0.261 176.099 176.300 0.100 0.000 1.157 145 D CA 1.182 55.220 54.000 0.063 0.000 0.716 145 D CB -1.676 39.155 40.800 0.052 0.000 1.077 145 D HN 0.597 nan 8.370 nan 0.000 0.428 146 I N 0.338 120.981 120.570 0.121 0.000 2.392 146 I HA 0.360 3.744 4.170 -1.309 0.000 0.295 146 I C 0.807 177.034 176.117 0.183 0.000 0.985 146 I CA -0.800 60.590 61.300 0.150 0.000 1.221 146 I CB 1.492 39.568 38.000 0.125 0.000 1.366 146 I HN -0.149 nan 8.210 nan 0.000 0.467 147 I N 4.600 125.267 120.570 0.161 0.000 2.377 147 I HA 0.190 3.574 4.170 -1.309 0.000 0.293 147 I C 0.895 177.130 176.117 0.198 0.000 0.987 147 I CA -0.430 60.978 61.300 0.181 0.000 1.185 147 I CB 1.666 39.741 38.000 0.125 0.000 1.341 147 I HN 0.678 nan 8.210 nan 0.000 0.455 148 H N 6.107 125.280 119.070 0.172 0.000 2.299 148 H HA -0.026 3.746 4.556 -1.308 0.000 0.302 148 H C 1.056 176.418 175.328 0.057 0.000 1.078 148 H CA 2.157 58.285 56.048 0.133 0.000 1.323 148 H CB 0.292 30.128 29.762 0.123 0.000 1.381 148 H HN 0.587 nan 8.280 nan 0.000 0.498 149 R N -1.830 118.793 120.500 0.205 0.000 3.746 149 R HA -0.202 3.352 4.340 -1.309 0.000 0.465 149 R C -0.380 175.976 176.300 0.093 0.000 0.725 149 R CA 1.338 57.462 56.100 0.040 0.000 1.545 149 R CB -1.730 28.544 30.300 -0.044 0.000 2.197 149 R HN 0.419 nan 8.270 nan 0.000 0.438 150 D N 0.360 120.953 120.400 0.322 0.000 2.992 150 D HA 0.274 4.128 4.640 -1.309 0.000 0.372 150 D C -0.638 175.753 176.300 0.153 0.000 1.374 150 D CA -0.192 53.932 54.000 0.208 0.000 0.769 150 D CB 0.416 41.286 40.800 0.117 0.000 1.215 150 D HN 0.072 nan 8.370 nan 0.000 0.473 151 L N 2.040 123.240 121.223 -0.038 0.000 2.462 151 L HA 0.230 3.784 4.340 -1.309 0.000 0.272 151 L C 0.398 177.161 176.870 -0.179 0.000 1.166 151 L CA 0.619 55.270 54.840 -0.315 0.000 0.880 151 L CB 0.319 42.205 42.059 -0.289 0.000 1.142 151 L HN 0.200 nan 8.230 nan 0.000 0.473 152 K N 3.026 123.262 120.400 -0.273 0.000 2.579 152 K HA 0.432 3.966 4.320 -1.309 0.000 0.284 152 K C -2.806 173.546 176.600 -0.412 0.000 0.990 152 K CA -1.568 54.425 56.287 -0.489 0.000 0.880 152 K CB 1.419 33.687 32.500 -0.387 0.000 1.488 152 K HN -0.041 nan 8.250 nan 0.000 0.425 153 P HA -0.224 nan 4.420 nan 0.000 0.216 153 P C 1.328 178.528 177.300 -0.166 0.000 1.150 153 P CA 1.988 64.929 63.100 -0.266 0.000 0.843 153 P CB 0.102 31.680 31.700 -0.204 0.000 0.787 154 S N -1.873 113.734 115.700 -0.155 0.000 2.481 154 S HA -0.067 3.618 4.470 -1.309 0.000 0.231 154 S C 1.581 176.129 174.600 -0.086 0.000 0.996 154 S CA 0.935 59.078 58.200 -0.094 0.000 0.942 154 S CB -1.341 61.813 63.200 -0.076 0.000 0.768 154 S HN 0.212 nan 8.310 nan 0.000 0.520 155 N N 0.311 118.947 118.700 -0.107 0.000 2.398 155 N HA 0.309 4.264 4.740 -1.309 0.000 0.188 155 N C -0.806 174.665 175.510 -0.064 0.000 1.122 155 N CA -0.026 52.980 53.050 -0.073 0.000 0.866 155 N CB 0.139 38.593 38.487 -0.054 0.000 0.970 155 N HN 0.374 nan 8.380 nan 0.000 0.462 156 L N 1.105 122.274 121.223 -0.090 0.000 2.325 156 L HA 0.590 4.144 4.340 -1.309 0.000 0.281 156 L C -0.525 176.305 176.870 -0.067 0.000 1.004 156 L CA -0.766 54.023 54.840 -0.084 0.000 0.823 156 L CB 1.701 43.686 42.059 -0.124 0.000 1.236 156 L HN -0.098 nan 8.230 nan 0.000 0.415 157 A N 3.984 126.775 122.820 -0.048 0.000 2.324 157 A HA 0.903 4.437 4.320 -1.309 0.000 0.330 157 A C -0.706 176.845 177.584 -0.055 0.000 1.165 157 A CA -0.492 51.523 52.037 -0.038 0.000 0.813 157 A CB 1.501 20.494 19.000 -0.012 0.000 1.197 157 A HN 0.420 nan 8.150 nan 0.000 0.484 158 V N 2.765 122.649 119.914 -0.051 0.000 2.851 158 V HA 0.341 3.675 4.120 -1.309 0.000 0.307 158 V C -0.608 175.462 176.094 -0.040 0.000 1.129 158 V CA -1.168 61.093 62.300 -0.065 0.000 0.932 158 V CB 2.096 33.868 31.823 -0.085 0.000 1.024 158 V HN 0.959 nan 8.190 nan 0.000 0.426 159 N N 1.377 120.054 118.700 -0.039 0.000 2.405 159 N HA 0.285 4.240 4.740 -1.309 0.000 0.269 159 N C 0.930 176.435 175.510 -0.009 0.000 1.249 159 N CA -0.536 52.503 53.050 -0.019 0.000 0.974 159 N CB 1.011 39.485 38.487 -0.021 0.000 1.204 159 N HN 0.828 nan 8.380 nan 0.000 0.565 160 E N 0.223 120.427 120.200 0.007 0.000 2.152 160 E HA -0.127 3.437 4.350 -1.309 0.000 0.192 160 E C 0.577 177.197 176.600 0.033 0.000 0.983 160 E CA 0.779 57.191 56.400 0.020 0.000 0.818 160 E CB -0.201 29.515 29.700 0.027 0.000 0.758 160 E HN 0.526 nan 8.360 nan 0.000 0.467 161 D N -0.798 119.622 120.400 0.034 0.000 2.411 161 D HA -0.145 3.710 4.640 -1.309 0.000 0.226 161 D C 0.194 176.558 176.300 0.106 0.000 0.988 161 D CA 0.832 54.866 54.000 0.057 0.000 0.938 161 D CB -0.377 40.446 40.800 0.037 0.000 0.883 161 D HN 0.299 nan 8.370 nan 0.000 0.525 162 C N 0.008 119.340 119.300 0.053 0.000 4.326 162 C HA -0.195 3.480 4.460 -1.309 0.000 0.284 162 C C 0.250 175.237 174.990 -0.005 0.000 1.419 162 C CA -0.067 58.970 59.018 0.033 0.000 1.920 162 C CB -2.663 25.142 27.740 0.108 0.000 1.306 162 C HN 0.443 nan 8.230 nan 0.000 0.786 163 E N -0.085 120.117 120.200 0.004 0.000 2.360 163 E HA 0.454 4.019 4.350 -1.309 0.000 0.269 163 E C -0.059 176.449 176.600 -0.153 0.000 1.022 163 E CA 0.051 56.398 56.400 -0.088 0.000 0.887 163 E CB 1.079 30.755 29.700 -0.040 0.000 0.990 163 E HN 0.640 nan 8.360 nan 0.000 0.426 164 L N 2.529 123.619 121.223 -0.221 0.000 2.381 164 L HA 0.476 4.031 4.340 -1.309 0.000 0.268 164 L C -1.201 175.584 176.870 -0.141 0.000 0.997 164 L CA -0.628 54.097 54.840 -0.191 0.000 0.818 164 L CB 1.344 43.244 42.059 -0.265 0.000 1.310 164 L HN 0.389 nan 8.230 nan 0.000 0.416 165 K N 4.997 125.347 120.400 -0.084 0.000 2.422 165 K HA 0.516 4.050 4.320 -1.309 0.000 0.251 165 K C -1.250 175.354 176.600 0.008 0.000 0.933 165 K CA -0.639 55.630 56.287 -0.031 0.000 0.798 165 K CB 2.583 35.093 32.500 0.017 0.000 1.238 165 K HN 0.488 nan 8.250 nan 0.000 0.428 166 I N 4.106 124.706 120.570 0.050 0.000 2.471 166 I HA 0.087 3.471 4.170 -1.309 0.000 0.286 166 I C -0.184 176.178 176.117 0.408 0.000 1.079 166 I CA -0.255 61.144 61.300 0.165 0.000 1.398 166 I CB 0.191 38.270 38.000 0.133 0.000 1.403 166 I HN 0.262 nan 8.210 nan 0.000 0.530 167 L N 5.686 127.043 121.223 0.223 0.000 2.375 167 L HA 0.408 3.963 4.340 -1.309 0.000 0.268 167 L C 0.553 177.352 176.870 -0.118 0.000 1.058 167 L CA -0.420 54.441 54.840 0.034 0.000 0.803 167 L CB 0.622 42.661 42.059 -0.034 0.000 1.212 167 L HN 0.561 nan 8.230 nan 0.000 0.451 168 D N -0.544 119.488 120.400 -0.614 0.000 3.070 168 D HA -0.234 3.620 4.640 -1.309 0.000 0.220 168 D C 0.053 175.911 176.300 -0.737 0.000 1.176 168 D CA 1.166 54.800 54.000 -0.610 0.000 0.924 168 D CB -1.441 39.159 40.800 -0.334 0.000 1.124 168 D HN 0.345 nan 8.370 nan 0.000 0.411 169 F N -0.354 119.432 119.950 -0.273 0.000 2.696 169 F HA 0.333 4.068 4.527 -1.321 0.000 0.319 169 F C 1.795 177.364 175.800 -0.387 0.000 1.218 169 F CA -0.156 57.456 58.000 -0.647 0.000 1.369 169 F CB -0.326 38.646 39.000 -0.046 0.000 1.111 169 F HN 0.199 nan 8.300 nan 0.000 0.615 170 G N 0.129 108.891 108.800 -0.063 0.000 2.901 170 G HA2 -0.004 3.170 3.960 -1.309 0.000 0.654 170 G HA3 -0.004 3.170 3.960 -1.309 0.000 0.654 170 G C -0.858 174.033 174.900 -0.015 0.000 1.550 170 G CA -0.244 44.892 45.100 0.061 0.000 0.978 170 G HN 1.764 nan 8.290 nan 0.000 0.566 171 L N -2.531 118.732 121.223 0.067 0.000 2.913 171 L HA 0.806 4.361 4.340 -1.309 0.000 0.283 171 L C 0.524 177.431 176.870 0.062 0.000 1.336 171 L CA 0.502 55.410 54.840 0.113 0.000 0.815 171 L CB 0.320 42.526 42.059 0.244 0.000 1.188 171 L HN 2.704 nan 8.230 nan 0.000 0.551 172 A N -0.920 121.922 122.820 0.036 0.000 2.435 172 A HA 0.508 4.043 4.320 -1.309 0.000 0.686 172 A C 0.313 177.893 177.584 -0.007 0.000 0.138 172 A CA 0.592 52.639 52.037 0.016 0.000 0.024 172 A CB -1.257 17.742 19.000 -0.002 0.000 3.974 172 A HN 2.582 nan 8.150 nan 0.000 0.548 185 T N 0.934 115.330 114.554 -0.263 0.000 2.759 185 T HA -0.167 3.397 4.350 -1.309 0.000 0.269 185 T C 2.082 176.804 174.700 0.036 0.000 1.042 185 T CA 2.160 64.253 62.100 -0.011 0.000 1.140 185 T CB -0.341 68.510 68.868 -0.028 0.000 0.864 185 T HN 0.785 nan 8.240 nan 0.000 0.455 186 R N -0.308 120.136 120.500 -0.093 0.000 2.200 186 R HA -0.124 3.430 4.340 -1.309 0.000 0.234 186 R C 1.768 178.132 176.300 0.108 0.000 1.127 186 R CA 1.371 57.443 56.100 -0.046 0.000 0.989 186 R CB -0.603 29.663 30.300 -0.058 0.000 0.869 186 R HN 0.394 nan 8.270 nan 0.000 0.459 187 W N 0.590 121.823 121.300 -0.112 0.000 2.392 187 W HA -0.071 3.804 4.660 -1.309 0.000 0.279 187 W C 0.987 177.266 176.519 -0.400 0.000 1.225 187 W CA 0.402 57.560 57.345 -0.311 0.000 1.233 187 W CB -0.748 28.389 29.460 -0.539 0.000 1.122 187 W HN 0.172 nan 8.180 nan 0.000 0.561 188 Y N -0.470 120.030 120.300 0.333 0.000 2.458 188 Y HA 0.245 4.010 4.550 -1.308 0.000 0.256 188 Y C 1.215 177.290 175.900 0.292 0.000 1.159 188 Y CA -0.397 57.879 58.100 0.293 0.000 1.261 188 Y CB -0.280 38.285 38.460 0.174 0.000 1.119 188 Y HN -0.449 nan 8.280 nan 0.000 0.524 189 R N 1.581 122.223 120.500 0.237 0.000 2.438 189 R HA 0.456 4.011 4.340 -1.309 0.000 0.287 189 R C 0.217 176.422 176.300 -0.158 0.000 1.077 189 R CA -0.245 55.877 56.100 0.036 0.000 1.034 189 R CB 0.712 30.942 30.300 -0.116 0.000 0.993 189 R HN 0.172 nan 8.270 nan 0.000 0.459 190 A N 5.442 128.048 122.820 -0.356 0.000 2.425 190 A HA 0.247 3.781 4.320 -1.309 0.000 0.249 190 A C -1.216 175.855 177.584 -0.853 0.000 1.084 190 A CA -1.162 50.308 52.037 -0.945 0.000 0.781 190 A CB 0.129 18.802 19.000 -0.546 0.000 1.019 190 A HN 0.446 nan 8.150 nan 0.000 0.490 191 P HA -0.241 nan 4.420 nan 0.000 0.215 191 P C 1.224 177.910 177.300 -1.024 0.000 1.153 191 P CA 1.730 64.318 63.100 -0.853 0.000 0.853 191 P CB -0.013 31.235 31.700 -0.753 0.000 0.788 192 E N 0.260 119.879 120.200 -0.968 0.000 2.160 192 E HA -0.186 3.378 4.350 -1.309 0.000 0.195 192 E C 1.947 178.160 176.600 -0.645 0.000 0.991 192 E CA 1.147 56.946 56.400 -1.002 0.000 0.810 192 E CB -1.203 28.414 29.700 -0.139 0.000 0.742 192 E HN 0.233 nan 8.360 nan 0.000 0.466 193 I N 0.195 120.502 120.570 -0.439 0.000 2.480 193 I HA -0.116 3.268 4.170 -1.309 0.000 0.251 193 I C 2.215 178.152 176.117 -0.301 0.000 1.124 193 I CA 0.681 61.828 61.300 -0.254 0.000 1.444 193 I CB -0.379 37.416 38.000 -0.342 0.000 1.098 193 I HN 0.019 nan 8.210 nan 0.000 0.428 194 M N 0.496 119.839 119.600 -0.428 0.000 2.065 194 M HA -0.222 3.473 4.480 -1.309 0.000 0.259 194 M C 1.899 178.031 176.300 -0.281 0.000 1.071 194 M CA 1.831 56.901 55.300 -0.383 0.000 1.109 194 M CB -0.776 31.529 32.600 -0.492 0.000 1.313 194 M HN 0.259 nan 8.290 nan 0.000 0.408 195 L N 0.705 121.628 121.223 -0.499 0.000 2.645 195 L HA 0.152 3.707 4.340 -1.309 0.000 0.234 195 L C 0.496 177.214 176.870 -0.253 0.000 1.165 195 L CA 0.535 55.159 54.840 -0.358 0.000 0.944 195 L CB -0.803 41.043 42.059 -0.356 0.000 1.149 195 L HN 0.427 nan 8.230 nan 0.000 0.446 196 N N 0.033 118.593 118.700 -0.234 0.000 2.806 196 N HA -0.186 3.769 4.740 -1.309 0.000 0.248 196 N C -1.377 174.267 175.510 0.223 0.000 1.081 196 N CA 0.221 53.274 53.050 0.005 0.000 0.680 196 N CB -0.682 37.836 38.487 0.050 0.000 0.941 196 N HN 0.263 nan 8.380 nan 0.000 0.554 197 W N 1.403 122.698 121.300 -0.007 0.000 2.147 197 W HA 0.370 4.244 4.660 -1.310 0.000 0.325 197 W C 1.100 177.580 176.519 -0.066 0.000 0.855 197 W CA -0.839 56.494 57.345 -0.021 0.000 1.642 197 W CB -1.050 28.416 29.460 0.008 0.000 1.750 197 W HN 0.205 nan 8.180 nan 0.000 0.359 198 M N 0.911 120.487 119.600 -0.041 0.000 2.748 198 M HA -0.071 3.624 4.480 -1.309 0.000 0.241 198 M C 0.589 176.509 176.300 -0.633 0.000 1.080 198 M CA 1.090 56.217 55.300 -0.289 0.000 1.068 198 M CB -0.332 32.095 32.600 -0.288 0.000 1.536 198 M HN 0.078 nan 8.290 nan 0.000 0.540 199 H N 0.078 119.037 119.070 -0.186 0.000 2.423 199 H HA 0.188 3.958 4.556 -1.311 0.000 0.227 199 H C -0.343 174.887 175.328 -0.163 0.000 1.596 199 H CA -0.501 55.402 56.048 -0.242 0.000 1.207 199 H CB -0.944 28.759 29.762 -0.099 0.000 1.595 199 H HN 0.359 nan 8.280 nan 0.000 0.534 200 Y N 0.653 121.014 120.300 0.103 0.000 2.296 200 Y HA 0.167 3.929 4.550 -1.313 0.000 0.396 200 Y C 0.794 176.728 175.900 0.058 0.000 1.347 200 Y CA -0.980 57.164 58.100 0.072 0.000 1.875 200 Y CB 0.317 38.786 38.460 0.016 0.000 1.685 200 Y HN 0.283 nan 8.280 nan 0.000 0.642 201 N N -2.682 116.220 118.700 0.337 0.000 3.387 201 N HA 0.189 4.143 4.740 -1.309 0.000 0.322 201 N C -0.065 175.518 175.510 0.121 0.000 1.588 201 N CA -0.805 52.365 53.050 0.201 0.000 0.778 201 N CB 0.553 39.097 38.487 0.094 0.000 1.883 201 N HN 0.627 nan 8.380 nan 0.000 0.628 202 Q N -0.964 118.812 119.800 -0.041 0.000 2.226 202 Q HA -0.090 3.465 4.340 -1.309 0.000 0.204 202 Q C 1.061 176.995 176.000 -0.110 0.000 0.975 202 Q CA 1.983 57.622 55.803 -0.273 0.000 0.866 202 Q CB -0.463 27.838 28.738 -0.729 0.000 0.915 202 Q HN 0.861 nan 8.270 nan 0.000 0.440 203 T N -1.757 112.805 114.554 0.013 0.000 3.025 203 T HA -0.097 3.467 4.350 -1.309 0.000 0.270 203 T C 1.898 176.682 174.700 0.140 0.000 1.126 203 T CA 0.940 63.106 62.100 0.111 0.000 1.105 203 T CB -0.661 68.280 68.868 0.122 0.000 0.884 203 T HN 0.264 nan 8.240 nan 0.000 0.522 204 V N 0.076 120.034 119.914 0.073 0.000 2.453 204 V HA -0.177 3.157 4.120 -1.309 0.000 0.252 204 V C 2.049 178.220 176.094 0.128 0.000 1.068 204 V CA 2.101 64.418 62.300 0.029 0.000 1.070 204 V CB -0.809 30.902 31.823 -0.187 0.000 0.664 204 V HN 0.283 nan 8.190 nan 0.000 0.461 205 D N 0.330 120.825 120.400 0.159 0.000 2.194 205 D HA 0.029 3.883 4.640 -1.309 0.000 0.204 205 D C 2.142 178.545 176.300 0.171 0.000 0.964 205 D CA 1.072 55.178 54.000 0.177 0.000 0.846 205 D CB -0.031 40.926 40.800 0.262 0.000 0.962 205 D HN 0.429 nan 8.370 nan 0.000 0.490 206 I N 0.350 121.044 120.570 0.205 0.000 2.394 206 I HA -0.189 3.195 4.170 -1.309 0.000 0.251 206 I C 2.300 178.528 176.117 0.185 0.000 1.136 206 I CA 0.584 61.984 61.300 0.166 0.000 1.425 206 I CB -0.958 37.144 38.000 0.169 0.000 1.079 206 I HN 0.264 nan 8.210 nan 0.000 0.425 207 W N 2.285 123.631 121.300 0.077 0.000 2.354 207 W HA -0.223 3.650 4.660 -1.311 0.000 0.315 207 W C 2.515 179.103 176.519 0.115 0.000 1.206 207 W CA 1.873 59.275 57.345 0.094 0.000 1.290 207 W CB -0.308 29.192 29.460 0.066 0.000 1.152 207 W HN 0.102 nan 8.180 nan 0.000 0.489 208 S N 0.939 116.849 115.700 0.350 0.000 2.374 208 S HA -0.214 3.471 4.470 -1.309 0.000 0.227 208 S C 1.825 176.492 174.600 0.112 0.000 1.037 208 S CA 1.770 60.128 58.200 0.264 0.000 1.024 208 S CB -0.902 62.414 63.200 0.193 0.000 0.861 208 S HN 0.148 nan 8.310 nan 0.000 0.456 209 V N 1.707 121.650 119.914 0.049 0.000 2.407 209 V HA -0.135 3.199 4.120 -1.309 0.000 0.248 209 V C 2.604 178.679 176.094 -0.031 0.000 1.055 209 V CA 1.867 64.164 62.300 -0.005 0.000 1.049 209 V CB -1.460 30.355 31.823 -0.013 0.000 0.662 209 V HN 0.603 nan 8.190 nan 0.000 0.455 210 G N -1.256 107.495 108.800 -0.081 0.000 2.402 210 G HA2 -0.248 2.926 3.960 -1.309 0.000 0.216 210 G HA3 -0.248 2.926 3.960 -1.309 0.000 0.216 210 G C 1.741 176.535 174.900 -0.178 0.000 1.162 210 G CA 1.256 46.255 45.100 -0.168 0.000 0.777 210 G HN 0.533 nan 8.290 nan 0.000 0.539 211 C N 0.360 119.578 119.300 -0.137 0.000 2.432 211 C HA 0.024 3.699 4.460 -1.309 0.000 0.277 211 C C 2.835 177.888 174.990 0.106 0.000 1.249 211 C CA 0.518 59.529 59.018 -0.012 0.000 1.725 211 C CB -1.011 26.840 27.740 0.185 0.000 2.028 211 C HN 0.472 nan 8.230 nan 0.000 0.477 212 I N 0.504 121.156 120.570 0.136 0.000 2.142 212 I HA -0.302 3.083 4.170 -1.309 0.000 0.240 212 I C 2.689 178.820 176.117 0.024 0.000 1.078 212 I CA 1.918 63.269 61.300 0.085 0.000 1.343 212 I CB -0.479 37.505 38.000 -0.026 0.000 1.046 212 I HN 0.394 nan 8.210 nan 0.000 0.405 213 M N 0.750 120.337 119.600 -0.022 0.000 2.086 213 M HA -0.215 3.479 4.480 -1.309 0.000 0.261 213 M C 2.478 178.712 176.300 -0.110 0.000 1.067 213 M CA 2.185 57.457 55.300 -0.046 0.000 1.116 213 M CB -0.179 32.386 32.600 -0.059 0.000 1.348 213 M HN 0.258 nan 8.290 nan 0.000 0.407 214 A N 0.553 123.261 122.820 -0.186 0.000 1.884 214 A HA -0.303 3.231 4.320 -1.309 0.000 0.219 214 A C 1.982 179.539 177.584 -0.046 0.000 1.197 214 A CA 2.384 54.284 52.037 -0.229 0.000 0.637 214 A CB -1.160 17.719 19.000 -0.200 0.000 0.827 214 A HN 0.788 nan 8.150 nan 0.000 0.450 215 E N -0.372 119.823 120.200 -0.007 0.000 2.208 215 E HA -0.073 3.492 4.350 -1.309 0.000 0.193 215 E C 1.863 178.489 176.600 0.043 0.000 0.988 215 E CA 0.641 57.061 56.400 0.034 0.000 0.828 215 E CB -0.191 29.567 29.700 0.098 0.000 0.763 215 E HN 0.646 nan 8.360 nan 0.000 0.478 216 L N 0.406 121.651 121.223 0.036 0.000 2.109 216 L HA -0.115 3.440 4.340 -1.309 0.000 0.207 216 L C 2.424 179.325 176.870 0.052 0.000 1.086 216 L CA 0.697 55.565 54.840 0.048 0.000 0.760 216 L CB -0.207 41.882 42.059 0.050 0.000 0.910 216 L HN 0.248 nan 8.230 nan 0.000 0.437 217 L N -1.386 119.856 121.223 0.033 0.000 2.240 217 L HA -0.090 3.464 4.340 -1.309 0.000 0.211 217 L C 2.255 179.158 176.870 0.054 0.000 1.106 217 L CA 0.953 55.816 54.840 0.038 0.000 0.793 217 L CB -0.282 41.768 42.059 -0.014 0.000 0.927 217 L HN 0.147 nan 8.230 nan 0.000 0.446 218 T N -1.840 112.748 114.554 0.057 0.000 3.018 218 T HA 0.195 3.760 4.350 -1.309 0.000 0.246 218 T C 1.279 175.997 174.700 0.028 0.000 1.026 218 T CA 0.768 62.905 62.100 0.060 0.000 1.081 218 T CB 0.567 69.494 68.868 0.099 0.000 0.970 218 T HN 0.478 nan 8.240 nan 0.000 0.475 219 G N 2.533 111.351 108.800 0.030 0.000 2.176 219 G HA2 -0.244 2.931 3.960 -1.309 0.000 0.253 219 G HA3 -0.244 2.931 3.960 -1.309 0.000 0.253 219 G C 0.074 174.982 174.900 0.013 0.000 0.979 219 G CA 0.342 45.458 45.100 0.027 0.000 0.641 219 G HN 0.692 nan 8.290 nan 0.000 0.530 220 R N -0.600 119.894 120.500 -0.009 0.000 2.808 220 R HA 0.723 4.277 4.340 -1.309 0.000 0.272 220 R C 0.080 176.335 176.300 -0.075 0.000 0.995 220 R CA -0.341 55.733 56.100 -0.045 0.000 0.917 220 R CB 0.562 30.811 30.300 -0.085 0.000 1.217 220 R HN 0.458 nan 8.270 nan 0.000 0.471 221 T N -0.094 114.383 114.554 -0.127 0.000 2.853 221 T HA 0.041 3.606 4.350 -1.309 0.000 0.298 221 T C 0.965 175.472 174.700 -0.321 0.000 0.978 221 T CA -0.668 61.312 62.100 -0.200 0.000 1.152 221 T CB 0.703 69.356 68.868 -0.359 0.000 0.914 221 T HN 0.537 nan 8.240 nan 0.000 0.539 222 L N 3.000 124.000 121.223 -0.371 0.000 2.056 222 L HA 0.327 3.882 4.340 -1.309 0.000 0.207 222 L C 0.351 176.729 176.870 -0.821 0.000 1.078 222 L CA 1.399 55.842 54.840 -0.661 0.000 0.749 222 L CB -0.502 41.040 42.059 -0.861 0.000 0.901 222 L HN 0.841 nan 8.230 nan 0.000 0.433 223 F N 0.753 120.556 119.950 -0.244 0.000 2.809 223 F HA 0.364 4.105 4.527 -1.310 0.000 0.369 223 F C -2.000 173.494 175.800 -0.510 0.000 1.225 223 F CA -1.501 56.349 58.000 -0.250 0.000 1.201 223 F CB 0.790 39.742 39.000 -0.081 0.000 1.527 223 F HN -0.046 nan 8.300 nan 0.000 0.565 224 P HA 0.091 nan 4.420 nan 0.000 0.220 224 P C 0.715 177.716 177.300 -0.499 0.000 1.778 224 P CA 0.180 62.579 63.100 -1.168 0.000 0.912 224 P CB 0.019 31.159 31.700 -0.932 0.000 1.861 225 G N 1.213 109.916 108.800 -0.161 0.000 2.349 225 G HA2 -0.005 3.170 3.960 -1.309 0.000 0.232 225 G HA3 -0.005 3.170 3.960 -1.309 0.000 0.232 225 G C 1.224 176.287 174.900 0.272 0.000 1.240 225 G CA 0.231 45.392 45.100 0.102 0.000 0.870 225 G HN 0.360 nan 8.290 nan 0.000 0.528 226 T N -1.576 113.085 114.554 0.178 0.000 3.081 226 T HA 0.229 3.793 4.350 -1.309 0.000 0.255 226 T C 0.503 175.304 174.700 0.168 0.000 1.113 226 T CA 0.924 63.136 62.100 0.187 0.000 1.082 226 T CB -0.175 68.760 68.868 0.112 0.000 0.939 226 T HN 0.815 nan 8.240 nan 0.000 0.506 227 D N -1.673 118.828 120.400 0.167 0.000 2.792 227 D HA 0.243 4.098 4.640 -1.309 0.000 0.335 227 D C 0.077 176.511 176.300 0.223 0.000 1.353 227 D CA -0.805 53.302 54.000 0.178 0.000 0.839 227 D CB 0.098 40.952 40.800 0.090 0.000 1.396 227 D HN -0.141 nan 8.370 nan 0.000 0.479 228 H N -0.480 118.582 119.070 -0.014 0.000 2.387 228 H HA 0.079 3.849 4.556 -1.309 0.000 0.299 228 H C 1.615 176.897 175.328 -0.077 0.000 1.090 228 H CA 1.167 57.184 56.048 -0.052 0.000 1.332 228 H CB -0.087 29.624 29.762 -0.084 0.000 1.386 228 H HN 0.321 nan 8.280 nan 0.000 0.516 229 I N 0.453 121.051 120.570 0.047 0.000 2.202 229 I HA -0.217 3.168 4.170 -1.309 0.000 0.242 229 I C 2.085 178.217 176.117 0.025 0.000 1.091 229 I CA 1.486 62.763 61.300 -0.039 0.000 1.368 229 I CB -0.778 37.184 38.000 -0.063 0.000 1.058 229 I HN 0.239 nan 8.210 nan 0.000 0.410 230 D N 0.308 120.738 120.400 0.051 0.000 2.144 230 D HA -0.251 3.604 4.640 -1.309 0.000 0.199 230 D C 2.135 178.458 176.300 0.038 0.000 0.984 230 D CA 1.210 55.245 54.000 0.057 0.000 0.834 230 D CB 0.105 40.944 40.800 0.064 0.000 0.955 230 D HN 0.171 nan 8.370 nan 0.000 0.465 231 Q N -0.239 119.578 119.800 0.028 0.000 2.030 231 Q HA -0.125 3.430 4.340 -1.309 0.000 0.204 231 Q C 2.023 177.971 176.000 -0.087 0.000 0.986 231 Q CA 1.244 57.038 55.803 -0.014 0.000 0.843 231 Q CB -0.688 28.026 28.738 -0.040 0.000 0.904 231 Q HN 0.372 nan 8.270 nan 0.000 0.420 232 L N 0.462 121.635 121.223 -0.083 0.000 2.083 232 L HA -0.129 3.425 4.340 -1.309 0.000 0.209 232 L C 1.743 178.606 176.870 -0.012 0.000 1.083 232 L CA 1.925 56.714 54.840 -0.085 0.000 0.752 232 L CB -0.436 41.598 42.059 -0.043 0.000 0.899 232 L HN 0.154 nan 8.230 nan 0.000 0.433 233 K N -1.021 119.404 120.400 0.043 0.000 2.097 233 K HA -0.070 3.465 4.320 -1.309 0.000 0.205 233 K C 2.031 178.654 176.600 0.039 0.000 1.050 233 K CA 1.320 57.649 56.287 0.070 0.000 0.938 233 K CB -0.163 32.391 32.500 0.090 0.000 0.718 233 K HN 0.337 nan 8.250 nan 0.000 0.442 234 L N 0.485 121.722 121.223 0.023 0.000 2.093 234 L HA -0.140 3.414 4.340 -1.309 0.000 0.208 234 L C 2.248 179.148 176.870 0.051 0.000 1.085 234 L CA 0.998 55.883 54.840 0.076 0.000 0.755 234 L CB -0.371 41.768 42.059 0.133 0.000 0.904 234 L HN 0.158 nan 8.230 nan 0.000 0.435 235 I N -0.114 120.311 120.570 -0.243 0.000 2.202 235 I HA -0.304 3.081 4.170 -1.309 0.000 0.242 235 I C 2.418 178.512 176.117 -0.038 0.000 1.091 235 I CA 1.331 62.346 61.300 -0.476 0.000 1.368 235 I CB -0.164 37.507 38.000 -0.549 0.000 1.058 235 I HN 0.175 nan 8.210 nan 0.000 0.410 236 L N -0.084 121.142 121.223 0.005 0.000 2.131 236 L HA -0.205 3.349 4.340 -1.309 0.000 0.210 236 L C 2.706 179.631 176.870 0.092 0.000 1.092 236 L CA 1.102 55.985 54.840 0.071 0.000 0.759 236 L CB -0.579 41.521 42.059 0.069 0.000 0.903 236 L HN 0.190 nan 8.230 nan 0.000 0.435 237 R N -0.066 120.485 120.500 0.085 0.000 2.096 237 R HA -0.227 3.328 4.340 -1.309 0.000 0.240 237 R C 2.242 178.603 176.300 0.102 0.000 1.139 237 R CA 1.813 57.962 56.100 0.082 0.000 0.952 237 R CB -0.262 30.081 30.300 0.071 0.000 0.854 237 R HN 0.219 nan 8.270 nan 0.000 0.436 238 L N 0.030 121.348 121.223 0.159 0.000 2.127 238 L HA -0.046 3.508 4.340 -1.309 0.000 0.203 238 L C 1.939 178.955 176.870 0.243 0.000 1.080 238 L CA 1.214 56.144 54.840 0.150 0.000 0.768 238 L CB 0.138 42.298 42.059 0.167 0.000 0.924 238 L HN 0.072 nan 8.230 nan 0.000 0.444 239 V N -2.334 117.751 119.914 0.285 0.000 3.506 239 V HA 0.555 3.890 4.120 -1.309 0.000 0.263 239 V C 1.034 177.266 176.094 0.230 0.000 1.203 239 V CA 0.177 62.682 62.300 0.342 0.000 1.133 239 V CB -1.253 30.813 31.823 0.404 0.000 0.802 239 V HN 0.635 nan 8.190 nan 0.000 0.459 240 G N 1.198 110.100 108.800 0.170 0.000 2.733 240 G HA2 -0.065 3.110 3.960 -1.309 0.000 0.686 240 G HA3 -0.065 3.110 3.960 -1.309 0.000 0.686 240 G C -0.169 174.794 174.900 0.106 0.000 1.373 240 G CA -0.131 45.041 45.100 0.120 0.000 0.838 240 G HN 1.518 nan 8.290 nan 0.000 0.588 241 T N 0.241 114.841 114.554 0.077 0.000 2.898 241 T HA 0.628 4.192 4.350 -1.309 0.000 0.301 241 T C -1.475 173.266 174.700 0.069 0.000 1.049 241 T CA -0.419 61.723 62.100 0.069 0.000 1.095 241 T CB 1.427 70.320 68.868 0.041 0.000 0.976 241 T HN 0.740 nan 8.240 nan 0.000 0.539 242 P HA 0.216 nan 4.420 nan 0.000 0.266 242 P C 0.607 177.929 177.300 0.037 0.000 1.195 242 P CA -0.121 63.015 63.100 0.059 0.000 0.768 242 P CB 0.102 31.831 31.700 0.048 0.000 0.838 243 G N 1.582 110.403 108.800 0.035 0.000 2.569 243 G HA2 0.279 3.454 3.960 -1.309 0.000 0.249 243 G HA3 0.279 3.454 3.960 -1.309 0.000 0.249 243 G C 1.298 176.203 174.900 0.009 0.000 1.216 243 G CA -0.010 45.103 45.100 0.022 0.000 0.845 243 G HN 0.539 nan 8.290 nan 0.000 0.568 244 A N -0.009 122.812 122.820 0.002 0.000 1.985 244 A HA -0.232 3.302 4.320 -1.309 0.000 0.223 244 A C 2.082 179.660 177.584 -0.010 0.000 1.189 244 A CA 2.354 54.386 52.037 -0.008 0.000 0.658 244 A CB -0.602 18.393 19.000 -0.007 0.000 0.820 244 A HN 0.804 nan 8.150 nan 0.000 0.464 245 E N -0.903 119.297 120.200 -0.001 0.000 2.058 245 E HA -0.224 3.341 4.350 -1.309 0.000 0.194 245 E C 1.920 178.518 176.600 -0.004 0.000 0.997 245 E CA 1.680 58.081 56.400 0.000 0.000 0.801 245 E CB -0.188 29.518 29.700 0.010 0.000 0.746 245 E HN 0.562 nan 8.360 nan 0.000 0.450 246 L N 0.679 121.903 121.223 0.002 0.000 2.179 246 L HA -0.025 3.529 4.340 -1.309 0.000 0.208 246 L C 2.191 179.030 176.870 -0.052 0.000 1.096 246 L CA 1.097 55.934 54.840 -0.005 0.000 0.779 246 L CB -0.352 41.724 42.059 0.029 0.000 0.922 246 L HN 0.148 nan 8.230 nan 0.000 0.443 247 L N 0.130 121.325 121.223 -0.048 0.000 2.127 247 L HA -0.237 3.318 4.340 -1.309 0.000 0.211 247 L C 2.516 179.330 176.870 -0.092 0.000 1.089 247 L CA 1.875 56.669 54.840 -0.078 0.000 0.757 247 L CB -0.422 41.608 42.059 -0.049 0.000 0.899 247 L HN 0.440 nan 8.230 nan 0.000 0.434 248 K N -0.425 119.937 120.400 -0.065 0.000 2.432 248 K HA -0.125 3.409 4.320 -1.309 0.000 0.196 248 K C 1.406 177.962 176.600 -0.072 0.000 1.038 248 K CA 0.870 57.121 56.287 -0.061 0.000 0.986 248 K CB -0.038 32.439 32.500 -0.038 0.000 0.782 248 K HN 0.200 nan 8.250 nan 0.000 0.485 249 K N 0.910 121.258 120.400 -0.086 0.000 2.404 249 K HA 0.241 3.775 4.320 -1.309 0.000 0.194 249 K C -0.117 176.391 176.600 -0.154 0.000 1.023 249 K CA -0.026 56.209 56.287 -0.088 0.000 1.094 249 K CB 0.357 32.825 32.500 -0.053 0.000 0.841 249 K HN 0.108 nan 8.250 nan 0.000 0.523 250 I N 2.028 122.461 120.570 -0.228 0.000 2.291 250 I HA -0.040 3.345 4.170 -1.309 0.000 0.292 250 I C 1.419 177.386 176.117 -0.250 0.000 1.064 250 I CA -0.239 60.835 61.300 -0.376 0.000 1.269 250 I CB 1.331 39.021 38.000 -0.516 0.000 1.418 250 I HN 0.135 nan 8.210 nan 0.000 0.485 251 S N 3.321 118.901 115.700 -0.199 0.000 2.428 251 S HA -0.091 3.594 4.470 -1.309 0.000 0.230 251 S C 1.092 175.636 174.600 -0.092 0.000 1.014 251 S CA 0.442 58.579 58.200 -0.105 0.000 0.957 251 S CB -0.014 63.159 63.200 -0.044 0.000 0.784 251 S HN 0.640 nan 8.310 nan 0.000 0.499 252 S N 0.607 116.231 115.700 -0.127 0.000 2.422 252 S HA 0.376 4.061 4.470 -1.309 0.000 0.298 252 S C 0.526 175.088 174.600 -0.064 0.000 1.118 252 S CA -0.518 57.642 58.200 -0.066 0.000 1.083 252 S CB 1.321 64.504 63.200 -0.028 0.000 0.971 252 S HN 0.455 nan 8.310 nan 0.000 0.478 253 E N 3.885 124.066 120.200 -0.032 0.000 2.204 253 E HA -0.117 3.448 4.350 -1.309 0.000 0.195 253 E C 1.943 178.551 176.600 0.013 0.000 0.990 253 E CA 1.382 57.771 56.400 -0.018 0.000 0.821 253 E CB -0.244 29.450 29.700 -0.009 0.000 0.750 253 E HN 0.825 nan 8.360 nan 0.000 0.477 254 S N 0.132 115.849 115.700 0.027 0.000 2.392 254 S HA -0.305 3.380 4.470 -1.309 0.000 0.225 254 S C 2.154 176.815 174.600 0.102 0.000 1.041 254 S CA 2.086 60.323 58.200 0.061 0.000 1.100 254 S CB -0.772 62.462 63.200 0.058 0.000 1.029 254 S HN 0.411 nan 8.310 nan 0.000 0.424 255 A N 1.763 124.642 122.820 0.098 0.000 1.883 255 A HA -0.082 3.453 4.320 -1.309 0.000 0.217 255 A C 2.410 180.056 177.584 0.102 0.000 1.186 255 A CA 1.660 53.791 52.037 0.157 0.000 0.624 255 A CB -0.908 18.187 19.000 0.158 0.000 0.822 255 A HN 0.655 nan 8.150 nan 0.000 0.444 256 R N -0.499 119.988 120.500 -0.021 0.000 2.080 256 R HA -0.143 3.412 4.340 -1.309 0.000 0.236 256 R C 2.182 178.490 176.300 0.013 0.000 1.137 256 R CA 1.705 57.778 56.100 -0.045 0.000 0.943 256 R CB -0.476 29.776 30.300 -0.079 0.000 0.846 256 R HN 0.660 nan 8.270 nan 0.000 0.431 257 N N -0.451 118.268 118.700 0.032 0.000 2.149 257 N HA -0.229 3.725 4.740 -1.309 0.000 0.188 257 N C 1.766 177.311 175.510 0.059 0.000 1.019 257 N CA 1.333 54.404 53.050 0.036 0.000 0.857 257 N CB -0.146 38.366 38.487 0.041 0.000 0.997 257 N HN 0.248 nan 8.380 nan 0.000 0.426 258 Y N 2.015 122.328 120.300 0.021 0.000 2.145 258 Y HA -0.131 3.634 4.550 -1.309 0.000 0.286 258 Y C 2.261 178.183 175.900 0.037 0.000 1.145 258 Y CA 1.267 59.388 58.100 0.036 0.000 1.148 258 Y CB -0.202 38.292 38.460 0.057 0.000 0.981 258 Y HN -0.013 nan 8.280 nan 0.000 0.507 259 I N 0.498 121.134 120.570 0.110 0.000 2.286 259 I HA -0.295 3.090 4.170 -1.309 0.000 0.248 259 I C 1.767 177.843 176.117 -0.069 0.000 1.115 259 I CA 1.601 62.917 61.300 0.027 0.000 1.392 259 I CB -1.343 36.721 38.000 0.105 0.000 1.065 259 I HN 0.437 nan 8.210 nan 0.000 0.418 260 Q N -0.246 119.523 119.800 -0.052 0.000 2.403 260 Q HA 0.052 3.607 4.340 -1.309 0.000 0.203 260 Q C 1.908 177.859 176.000 -0.082 0.000 0.932 260 Q CA 0.258 56.028 55.803 -0.055 0.000 0.945 260 Q CB 0.290 29.008 28.738 -0.032 0.000 1.045 260 Q HN 0.337 nan 8.270 nan 0.000 0.511 261 S N -0.222 115.389 115.700 -0.148 0.000 2.497 261 S HA 0.159 3.843 4.470 -1.309 0.000 0.221 261 S C 0.561 175.030 174.600 -0.218 0.000 1.037 261 S CA -0.208 57.890 58.200 -0.170 0.000 0.920 261 S CB 0.474 63.557 63.200 -0.195 0.000 0.800 261 S HN 0.285 nan 8.310 nan 0.000 0.505 262 L N 3.064 124.106 121.223 -0.303 0.000 2.418 262 L HA 0.244 3.798 4.340 -1.309 0.000 0.274 262 L C 0.626 177.424 176.870 -0.121 0.000 1.135 262 L CA -0.558 54.132 54.840 -0.250 0.000 0.870 262 L CB 0.287 42.188 42.059 -0.264 0.000 1.154 262 L HN 0.201 nan 8.230 nan 0.000 0.462 263 A N 5.122 127.890 122.820 -0.085 0.000 2.587 263 A HA -0.049 3.485 4.320 -1.309 0.000 0.235 263 A C 0.478 178.043 177.584 -0.033 0.000 1.044 263 A CA 0.189 52.197 52.037 -0.047 0.000 0.754 263 A CB 0.028 19.009 19.000 -0.032 0.000 0.968 263 A HN 0.809 nan 8.150 nan 0.000 0.509 264 Q N 0.672 120.460 119.800 -0.021 0.000 2.432 264 Q HA 0.379 3.933 4.340 -1.309 0.000 0.264 264 Q C -0.615 175.388 176.000 0.005 0.000 1.035 264 Q CA 0.687 56.486 55.803 -0.006 0.000 0.908 264 Q CB 0.264 29.001 28.738 -0.002 0.000 1.280 264 Q HN 0.737 nan 8.270 nan 0.000 0.455 265 M N 3.791 123.402 119.600 0.019 0.000 2.378 265 M HA 0.446 4.141 4.480 -1.309 0.000 0.289 265 M C -2.466 173.859 176.300 0.043 0.000 1.136 265 M CA -2.012 53.306 55.300 0.029 0.000 0.917 265 M CB 2.193 34.814 32.600 0.036 0.000 1.669 265 M HN 0.444 nan 8.290 nan 0.000 0.461 266 P HA 0.228 nan 4.420 nan 0.000 0.279 266 P C -1.358 175.989 177.300 0.079 0.000 1.252 266 P CA -0.522 62.611 63.100 0.054 0.000 0.811 266 P CB 1.028 32.754 31.700 0.043 0.000 1.035 267 K N 2.929 123.386 120.400 0.095 0.000 2.383 267 K HA 0.169 3.704 4.320 -1.309 0.000 0.286 267 K C 0.310 176.996 176.600 0.142 0.000 1.051 267 K CA -0.134 56.237 56.287 0.141 0.000 0.974 267 K CB -0.114 32.470 32.500 0.139 0.000 0.968 267 K HN 0.404 nan 8.250 nan 0.000 0.475 268 M N 3.062 122.763 119.600 0.169 0.000 2.245 268 M HA 0.029 3.723 4.480 -1.309 0.000 0.330 268 M C 0.523 176.966 176.300 0.239 0.000 1.098 268 M CA 0.144 55.530 55.300 0.144 0.000 1.172 268 M CB 0.444 33.087 32.600 0.072 0.000 1.467 268 M HN 0.572 nan 8.290 nan 0.000 0.454 269 N N 1.273 120.077 118.700 0.173 0.000 2.458 269 N HA 0.151 4.106 4.740 -1.309 0.000 0.270 269 N C 0.146 175.833 175.510 0.295 0.000 1.102 269 N CA 0.060 53.237 53.050 0.211 0.000 0.967 269 N CB 0.819 39.374 38.487 0.113 0.000 1.078 269 N HN 0.587 nan 8.380 nan 0.000 0.471 270 F N 1.218 121.211 119.950 0.072 0.000 2.365 270 F HA -0.144 3.597 4.527 -1.310 0.000 0.300 270 F C 2.364 178.257 175.800 0.155 0.000 1.090 270 F CA 0.178 58.270 58.000 0.153 0.000 1.408 270 F CB 0.243 39.373 39.000 0.216 0.000 1.060 270 F HN 0.618 nan 8.300 nan 0.000 0.534 271 A N 0.754 123.730 122.820 0.259 0.000 1.902 271 A HA -0.227 3.308 4.320 -1.309 0.000 0.217 271 A C 1.923 179.559 177.584 0.086 0.000 1.181 271 A CA 2.008 54.139 52.037 0.157 0.000 0.623 271 A CB -0.667 18.394 19.000 0.101 0.000 0.818 271 A HN 0.312 nan 8.150 nan 0.000 0.443 272 N N 0.279 119.006 118.700 0.045 0.000 2.142 272 N HA -0.135 3.819 4.740 -1.309 0.000 0.186 272 N C 1.813 177.259 175.510 -0.108 0.000 1.023 272 N CA 2.080 55.118 53.050 -0.020 0.000 0.852 272 N CB -0.847 37.628 38.487 -0.020 0.000 0.998 272 N HN 0.527 nan 8.380 nan 0.000 0.424 273 V N -2.347 117.438 119.914 -0.215 0.000 2.548 273 V HA 0.051 3.385 4.120 -1.309 0.000 0.249 273 V C 0.856 176.536 176.094 -0.689 0.000 1.055 273 V CA 1.274 63.264 62.300 -0.516 0.000 1.065 273 V CB -0.852 30.503 31.823 -0.779 0.000 0.681 273 V HN 0.070 nan 8.190 nan 0.000 0.462 274 F N 0.408 120.301 119.950 -0.096 0.000 2.963 274 F HA 0.544 4.286 4.527 -1.308 0.000 0.321 274 F C 0.495 176.270 175.800 -0.041 0.000 1.234 274 F CA -0.967 56.984 58.000 -0.081 0.000 1.296 274 F CB 0.201 39.149 39.000 -0.086 0.000 0.981 274 F HN -0.024 nan 8.300 nan 0.000 0.507 275 I N 1.491 122.087 120.570 0.043 0.000 2.828 275 I HA 0.137 3.522 4.170 -1.309 0.000 0.292 275 I C 1.283 177.426 176.117 0.043 0.000 1.206 275 I CA 1.217 62.537 61.300 0.033 0.000 1.420 275 I CB -0.004 37.991 38.000 -0.008 0.000 1.368 275 I HN 0.609 nan 8.210 nan 0.000 0.556 276 G N 4.325 113.152 108.800 0.046 0.000 2.175 276 G HA2 -0.145 3.030 3.960 -1.309 0.000 0.244 276 G HA3 -0.145 3.030 3.960 -1.309 0.000 0.244 276 G C 0.343 175.271 174.900 0.048 0.000 0.982 276 G CA 0.013 45.136 45.100 0.039 0.000 0.641 276 G HN 1.154 nan 8.290 nan 0.000 0.527 277 A N -0.071 122.787 122.820 0.064 0.000 2.302 277 A HA 0.650 4.185 4.320 -1.309 0.000 0.285 277 A C 0.636 178.242 177.584 0.036 0.000 1.105 277 A CA 0.219 52.287 52.037 0.051 0.000 0.816 277 A CB 0.392 19.422 19.000 0.050 0.000 1.067 277 A HN 0.797 nan 8.150 nan 0.000 0.489 278 N N 1.254 119.976 118.700 0.037 0.000 2.294 278 N HA -0.000 3.954 4.740 -1.309 0.000 0.263 278 N C -1.848 173.662 175.510 -0.001 0.000 1.281 278 N CA -1.096 51.981 53.050 0.046 0.000 0.846 278 N CB 0.720 39.279 38.487 0.120 0.000 1.061 278 N HN 0.197 nan 8.380 nan 0.000 0.478 279 P HA -0.041 nan 4.420 nan 0.000 0.223 279 P C 1.468 178.761 177.300 -0.012 0.000 1.151 279 P CA 0.749 63.855 63.100 0.009 0.000 0.787 279 P CB 0.318 32.033 31.700 0.024 0.000 0.788 280 L N -1.091 120.134 121.223 0.003 0.000 2.109 280 L HA -0.091 3.464 4.340 -1.309 0.000 0.207 280 L C 2.399 179.138 176.870 -0.219 0.000 1.086 280 L CA 1.219 56.081 54.840 0.037 0.000 0.760 280 L CB -0.849 41.315 42.059 0.174 0.000 0.910 280 L HN -0.046 nan 8.230 nan 0.000 0.437 281 A N -0.598 121.895 122.820 -0.545 0.000 1.902 281 A HA -0.155 3.380 4.320 -1.309 0.000 0.217 281 A C 2.279 179.574 177.584 -0.480 0.000 1.181 281 A CA 1.668 53.147 52.037 -0.929 0.000 0.623 281 A CB -0.768 17.734 19.000 -0.830 0.000 0.818 281 A HN 0.194 nan 8.150 nan 0.000 0.443 282 V N 0.534 120.299 119.914 -0.248 0.000 2.343 282 V HA -0.272 3.062 4.120 -1.309 0.000 0.247 282 V C 2.334 178.391 176.094 -0.062 0.000 1.051 282 V CA 2.554 64.799 62.300 -0.092 0.000 1.036 282 V CB -0.774 31.079 31.823 0.051 0.000 0.654 282 V HN 0.760 nan 8.190 nan 0.000 0.451 283 D N -0.578 119.778 120.400 -0.074 0.000 2.144 283 D HA -0.158 3.696 4.640 -1.309 0.000 0.200 283 D C 1.926 178.163 176.300 -0.104 0.000 0.978 283 D CA 0.887 54.868 54.000 -0.032 0.000 0.833 283 D CB -0.054 40.799 40.800 0.089 0.000 0.961 283 D HN 0.263 nan 8.370 nan 0.000 0.470 284 L N 0.329 121.356 121.223 -0.326 0.000 2.027 284 L HA -0.020 3.535 4.340 -1.309 0.000 0.206 284 L C 2.104 178.813 176.870 -0.268 0.000 1.074 284 L CA 1.513 56.037 54.840 -0.527 0.000 0.745 284 L CB -0.757 40.863 42.059 -0.732 0.000 0.898 284 L HN 0.188 nan 8.230 nan 0.000 0.433 285 L N -0.691 120.387 121.223 -0.242 0.000 2.081 285 L HA -0.267 3.287 4.340 -1.309 0.000 0.212 285 L C 2.515 179.409 176.870 0.039 0.000 1.080 285 L CA 1.578 56.347 54.840 -0.118 0.000 0.754 285 L CB -0.523 41.422 42.059 -0.191 0.000 0.893 285 L HN 0.401 nan 8.230 nan 0.000 0.433 286 E N 0.093 120.228 120.200 -0.109 0.000 2.106 286 E HA -0.190 3.375 4.350 -1.309 0.000 0.192 286 E C 2.076 178.557 176.600 -0.199 0.000 0.984 286 E CA 0.935 57.065 56.400 -0.450 0.000 0.806 286 E CB 0.189 29.545 29.700 -0.572 0.000 0.750 286 E HN 0.365 nan 8.360 nan 0.000 0.458 287 K N -0.497 119.841 120.400 -0.104 0.000 2.365 287 K HA -0.021 3.513 4.320 -1.309 0.000 0.199 287 K C 1.823 178.435 176.600 0.020 0.000 1.045 287 K CA 0.753 57.024 56.287 -0.027 0.000 0.962 287 K CB 0.124 32.623 32.500 -0.003 0.000 0.759 287 K HN 0.215 nan 8.250 nan 0.000 0.469 288 M N 0.002 119.605 119.600 0.006 0.000 2.552 288 M HA 0.054 3.748 4.480 -1.309 0.000 0.264 288 M C 0.810 177.149 176.300 0.066 0.000 1.159 288 M CA 0.754 56.075 55.300 0.034 0.000 1.176 288 M CB 0.432 33.014 32.600 -0.029 0.000 1.327 288 M HN -0.030 nan 8.290 nan 0.000 0.481 289 L N 1.729 122.971 121.223 0.031 0.000 2.990 289 L HA 0.240 3.795 4.340 -1.309 0.000 0.231 289 L C -0.733 176.319 176.870 0.303 0.000 1.341 289 L CA -0.666 54.159 54.840 -0.025 0.000 1.208 289 L CB -0.448 41.566 42.059 -0.075 0.000 1.571 289 L HN -0.056 nan 8.230 nan 0.000 0.453 290 V N 0.065 120.185 119.914 0.344 0.000 2.481 290 V HA 0.100 3.434 4.120 -1.309 0.000 0.286 290 V C 1.217 177.560 176.094 0.415 0.000 1.042 290 V CA -0.647 61.848 62.300 0.324 0.000 0.928 290 V CB 2.364 34.298 31.823 0.185 0.000 0.986 290 V HN 0.290 nan 8.190 nan 0.000 0.462 291 L N 1.866 123.284 121.223 0.326 0.000 2.083 291 L HA -0.010 3.545 4.340 -1.309 0.000 0.209 291 L C 1.202 178.177 176.870 0.174 0.000 1.083 291 L CA 1.606 56.571 54.840 0.208 0.000 0.752 291 L CB -0.569 41.599 42.059 0.181 0.000 0.899 291 L HN 0.809 nan 8.230 nan 0.000 0.433 292 D N -1.541 118.962 120.400 0.171 0.000 2.352 292 D HA 0.037 3.892 4.640 -1.309 0.000 0.245 292 D C 1.316 177.704 176.300 0.146 0.000 1.224 292 D CA 0.462 54.549 54.000 0.145 0.000 0.879 292 D CB 1.017 41.882 40.800 0.110 0.000 1.057 292 D HN 0.233 nan 8.370 nan 0.000 0.491 293 S N 2.320 118.110 115.700 0.149 0.000 2.515 293 S HA -0.123 3.561 4.470 -1.309 0.000 0.231 293 S C 0.988 175.659 174.600 0.118 0.000 0.987 293 S CA 0.343 58.629 58.200 0.142 0.000 0.936 293 S CB 0.132 63.417 63.200 0.141 0.000 0.766 293 S HN 0.437 nan 8.310 nan 0.000 0.528 294 D N 1.496 121.957 120.400 0.103 0.000 2.269 294 D HA 0.031 3.885 4.640 -1.309 0.000 0.208 294 D C 1.290 177.637 176.300 0.078 0.000 0.963 294 D CA 0.780 54.828 54.000 0.080 0.000 0.864 294 D CB -0.061 40.776 40.800 0.063 0.000 0.936 294 D HN 0.302 nan 8.370 nan 0.000 0.505 295 K N 0.220 120.673 120.400 0.089 0.000 2.374 295 K HA 0.163 3.698 4.320 -1.309 0.000 0.196 295 K C 0.428 177.086 176.600 0.095 0.000 1.023 295 K CA -0.163 56.174 56.287 0.083 0.000 1.103 295 K CB 0.296 32.843 32.500 0.078 0.000 0.848 295 K HN -0.094 nan 8.250 nan 0.000 0.528 296 R N 0.800 121.371 120.500 0.117 0.000 2.389 296 R HA 0.202 3.757 4.340 -1.309 0.000 0.295 296 R C 0.019 176.385 176.300 0.109 0.000 1.075 296 R CA -0.173 56.006 56.100 0.132 0.000 1.005 296 R CB 0.310 30.716 30.300 0.176 0.000 0.987 296 R HN 0.128 nan 8.270 nan 0.000 0.452 297 I N 2.774 123.404 120.570 0.099 0.000 2.932 297 I HA -0.094 3.291 4.170 -1.309 0.000 0.295 297 I C 0.500 176.681 176.117 0.107 0.000 1.227 297 I CA 0.667 62.025 61.300 0.095 0.000 1.429 297 I CB 0.651 38.703 38.000 0.087 0.000 1.339 297 I HN 0.775 nan 8.210 nan 0.000 0.589 298 T N 3.712 118.329 114.554 0.105 0.000 2.862 298 T HA 0.515 4.079 4.350 -1.309 0.000 0.276 298 T C 0.983 175.752 174.700 0.114 0.000 0.974 298 T CA -0.217 61.954 62.100 0.120 0.000 0.966 298 T CB 1.545 70.478 68.868 0.108 0.000 1.072 298 T HN 0.696 nan 8.240 nan 0.000 0.538 299 A N 0.698 123.594 122.820 0.125 0.000 1.873 299 A HA 0.225 3.759 4.320 -1.309 0.000 0.215 299 A C 2.650 180.262 177.584 0.047 0.000 1.186 299 A CA 1.768 53.837 52.037 0.053 0.000 0.616 299 A CB -1.612 17.380 19.000 -0.013 0.000 0.823 299 A HN 1.228 nan 8.150 nan 0.000 0.442 300 A N -0.608 122.254 122.820 0.070 0.000 1.883 300 A HA -0.262 3.273 4.320 -1.309 0.000 0.217 300 A C 2.129 179.774 177.584 0.103 0.000 1.186 300 A CA 1.857 53.945 52.037 0.085 0.000 0.624 300 A CB -0.684 18.368 19.000 0.087 0.000 0.822 300 A HN 0.661 nan 8.150 nan 0.000 0.444 301 Q N -0.784 119.076 119.800 0.101 0.000 2.124 301 Q HA -0.098 3.457 4.340 -1.309 0.000 0.202 301 Q C 2.392 178.478 176.000 0.142 0.000 0.977 301 Q CA 1.413 57.281 55.803 0.108 0.000 0.850 301 Q CB -0.393 28.405 28.738 0.101 0.000 0.901 301 Q HN 0.701 nan 8.270 nan 0.000 0.429 302 A N 0.673 123.582 122.820 0.149 0.000 1.930 302 A HA -0.131 3.404 4.320 -1.309 0.000 0.217 302 A C 2.021 179.805 177.584 0.334 0.000 1.175 302 A CA 0.960 53.128 52.037 0.219 0.000 0.627 302 A CB -0.551 18.549 19.000 0.166 0.000 0.815 302 A HN 0.290 nan 8.150 nan 0.000 0.443 303 L N -0.937 120.405 121.223 0.199 0.000 2.131 303 L HA -0.151 3.404 4.340 -1.309 0.000 0.210 303 L C 2.790 179.757 176.870 0.162 0.000 1.092 303 L CA 0.954 55.934 54.840 0.234 0.000 0.759 303 L CB -0.294 41.880 42.059 0.192 0.000 0.903 303 L HN 0.425 nan 8.230 nan 0.000 0.435 304 A N -2.171 120.636 122.820 -0.021 0.000 2.208 304 A HA -0.076 3.458 4.320 -1.309 0.000 0.209 304 A C 1.052 178.611 177.584 -0.042 0.000 1.161 304 A CA -0.007 51.844 52.037 -0.309 0.000 0.782 304 A CB -0.598 18.316 19.000 -0.143 0.000 0.816 304 A HN 0.326 nan 8.150 nan 0.000 0.477 305 H N 0.067 119.173 119.070 0.061 0.000 2.790 305 H HA 0.289 4.060 4.556 -1.309 0.000 0.358 305 H C 1.461 176.814 175.328 0.042 0.000 1.103 305 H CA 0.441 56.526 56.048 0.063 0.000 1.426 305 H CB 1.106 30.926 29.762 0.096 0.000 1.424 305 H HN 0.145 nan 8.280 nan 0.000 0.599 306 A N 5.132 127.850 122.820 -0.170 0.000 1.986 306 A HA -0.273 3.262 4.320 -1.309 0.000 0.220 306 A C 2.030 179.667 177.584 0.087 0.000 1.171 306 A CA 1.507 53.511 52.037 -0.056 0.000 0.640 306 A CB -1.017 17.884 19.000 -0.164 0.000 0.811 306 A HN 0.860 nan 8.150 nan 0.000 0.451 307 Y N -0.374 119.951 120.300 0.041 0.000 2.241 307 Y HA -0.196 3.568 4.550 -1.310 0.000 0.286 307 Y C 0.842 176.554 175.900 -0.314 0.000 1.166 307 Y CA 1.286 59.249 58.100 -0.228 0.000 1.203 307 Y CB -0.400 37.759 38.460 -0.501 0.000 0.977 307 Y HN 0.332 nan 8.280 nan 0.000 0.529 308 F N -1.127 118.938 119.950 0.192 0.000 2.837 308 F HA 0.392 4.135 4.527 -1.306 0.000 0.298 308 F C 1.681 177.548 175.800 0.111 0.000 1.161 308 F CA 0.056 58.146 58.000 0.151 0.000 1.353 308 F CB -0.310 38.891 39.000 0.335 0.000 0.951 308 F HN 0.035 nan 8.300 nan 0.000 0.508 309 A N -0.093 122.795 122.820 0.114 0.000 1.969 309 A HA -0.159 3.376 4.320 -1.309 0.000 0.218 309 A C 2.152 179.724 177.584 -0.019 0.000 1.169 309 A CA 1.145 53.223 52.037 0.069 0.000 0.635 309 A CB -0.288 18.721 19.000 0.016 0.000 0.810 309 A HN 0.450 nan 8.150 nan 0.000 0.445 310 Q N -2.185 117.533 119.800 -0.137 0.000 2.437 310 Q HA -0.113 3.442 4.340 -1.309 0.000 0.210 310 Q C 0.815 176.447 176.000 -0.613 0.000 0.972 310 Q CA 1.257 56.820 55.803 -0.400 0.000 0.903 310 Q CB -0.086 28.303 28.738 -0.582 0.000 0.967 310 Q HN 0.936 nan 8.270 nan 0.000 0.486 311 Y N -2.521 117.692 120.300 -0.145 0.000 2.572 311 Y HA 0.086 3.851 4.550 -1.308 0.000 0.274 311 Y C 0.722 176.385 175.900 -0.395 0.000 1.135 311 Y CA -0.657 57.203 58.100 -0.400 0.000 1.230 311 Y CB 0.340 38.336 38.460 -0.773 0.000 1.293 311 Y HN 0.088 nan 8.280 nan 0.000 0.501 312 H N 1.890 120.936 119.070 -0.040 0.000 3.001 312 H HA 0.208 3.978 4.556 -1.310 0.000 0.334 312 H C -0.883 174.515 175.328 0.116 0.000 1.034 312 H CA 0.506 56.652 56.048 0.163 0.000 1.420 312 H CB 0.465 30.371 29.762 0.239 0.000 1.405 312 H HN 0.111 nan 8.280 nan 0.000 0.593 313 D N 6.124 126.269 120.400 -0.426 0.000 2.452 313 D HA 0.119 3.973 4.640 -1.309 0.000 0.226 313 D C -2.366 173.703 176.300 -0.385 0.000 1.366 313 D CA -1.791 52.005 54.000 -0.341 0.000 0.986 313 D CB 1.488 42.233 40.800 -0.092 0.000 1.420 313 D HN 0.365 nan 8.370 nan 0.000 0.583 314 P HA 0.008 nan 4.420 nan 0.000 0.230 314 P C 0.228 177.504 177.300 -0.040 0.000 1.158 314 P CA 0.520 63.525 63.100 -0.158 0.000 0.769 314 P CB 0.568 32.264 31.700 -0.006 0.000 0.807 315 D N -0.553 119.821 120.400 -0.045 0.000 2.339 315 D HA 0.014 3.868 4.640 -1.309 0.000 0.217 315 D C 0.208 176.510 176.300 0.002 0.000 1.050 315 D CA 0.714 54.709 54.000 -0.008 0.000 0.856 315 D CB -0.023 40.773 40.800 -0.008 0.000 0.922 315 D HN 0.125 nan 8.370 nan 0.000 0.518 316 D N 0.493 120.894 120.400 0.002 0.000 2.997 316 D HA 0.090 3.944 4.640 -1.309 0.000 0.362 316 D C -0.862 175.472 176.300 0.056 0.000 1.298 316 D CA -0.138 53.877 54.000 0.024 0.000 0.756 316 D CB 0.048 40.860 40.800 0.020 0.000 1.216 316 D HN -0.090 nan 8.370 nan 0.000 0.496 317 E N 1.439 121.680 120.200 0.069 0.000 3.352 317 E HA 0.233 3.797 4.350 -1.309 0.000 0.254 317 E C -2.465 174.212 176.600 0.128 0.000 1.229 317 E CA -1.521 54.941 56.400 0.102 0.000 0.949 317 E CB 1.545 31.298 29.700 0.088 0.000 1.373 317 E HN 0.189 nan 8.360 nan 0.000 0.392 318 P HA 0.042 nan 4.420 nan 0.000 0.272 318 P C 0.083 177.538 177.300 0.258 0.000 1.230 318 P CA -0.325 62.895 63.100 0.200 0.000 0.788 318 P CB 1.052 32.878 31.700 0.209 0.000 0.949 319 V N -1.895 118.131 119.914 0.187 0.000 3.093 319 V HA 0.902 4.237 4.120 -1.309 0.000 0.320 319 V C -0.147 175.955 176.094 0.013 0.000 1.093 319 V CA -1.272 61.072 62.300 0.073 0.000 1.016 319 V CB 1.026 32.859 31.823 0.018 0.000 1.096 319 V HN 0.720 nan 8.190 nan 0.000 0.452 320 A N 0.684 123.296 122.820 -0.346 0.000 2.282 320 A HA 0.663 4.198 4.320 -1.309 0.000 0.319 320 A C -0.277 177.241 177.584 -0.111 0.000 1.121 320 A CA -0.638 51.117 52.037 -0.470 0.000 0.836 320 A CB 0.254 18.625 19.000 -1.047 0.000 1.146 320 A HN 0.955 nan 8.150 nan 0.000 0.494 321 D N 1.611 122.001 120.400 -0.016 0.000 2.400 321 D HA 0.308 4.163 4.640 -1.309 0.000 0.238 321 D C -2.212 174.232 176.300 0.240 0.000 1.157 321 D CA -0.504 53.565 54.000 0.116 0.000 0.889 321 D CB 0.048 40.937 40.800 0.149 0.000 1.199 321 D HN 0.247 nan 8.370 nan 0.000 0.436 322 P HA 0.032 nan 4.420 nan 0.000 0.268 322 P C -0.891 176.511 177.300 0.170 0.000 1.205 322 P CA -0.124 63.065 63.100 0.148 0.000 0.771 322 P CB 0.179 31.931 31.700 0.087 0.000 0.858 323 Y N 1.888 122.136 120.300 -0.087 0.000 2.338 323 Y HA 0.283 3.730 4.550 -1.838 0.000 0.328 323 Y C -0.363 175.468 175.900 -0.114 0.000 0.965 323 Y CA -1.536 56.392 58.100 -0.287 0.000 1.208 323 Y CB 0.749 38.997 38.460 -0.353 0.000 1.132 323 Y HN 0.244 nan 8.280 nan 0.000 0.469 324 D N 5.144 125.282 120.400 -0.437 0.000 2.367 324 D HA 0.049 3.904 4.640 -1.309 0.000 0.255 324 D C -0.208 175.781 176.300 -0.519 0.000 1.300 324 D CA 0.311 54.105 54.000 -0.343 0.000 0.959 324 D CB 0.559 41.277 40.800 -0.136 0.000 1.064 324 D HN 0.753 nan 8.370 nan 0.000 0.509 325 Q N 1.733 121.266 119.800 -0.446 0.000 2.237 325 Q HA 0.091 3.646 4.340 -1.309 0.000 0.252 325 Q C 1.408 177.226 176.000 -0.304 0.000 0.877 325 Q CA -0.282 55.290 55.803 -0.384 0.000 1.011 325 Q CB 0.192 28.718 28.738 -0.353 0.000 1.118 325 Q HN 0.402 nan 8.270 nan 0.000 0.458 326 S N 1.006 116.641 115.700 -0.108 0.000 2.400 326 S HA -0.256 3.428 4.470 -1.309 0.000 0.232 326 S C 1.769 176.358 174.600 -0.019 0.000 1.025 326 S CA 1.221 59.390 58.200 -0.052 0.000 0.993 326 S CB -0.893 62.313 63.200 0.011 0.000 0.808 326 S HN 0.676 nan 8.310 nan 0.000 0.478 327 F N 2.393 122.415 119.950 0.121 0.000 2.236 327 F HA 0.002 3.722 4.527 -1.344 0.000 0.302 327 F C 2.047 178.027 175.800 0.300 0.000 1.073 327 F CA 1.213 59.375 58.000 0.270 0.000 1.336 327 F CB -0.782 38.511 39.000 0.488 0.000 1.040 327 F HN 0.046 nan 8.300 nan 0.000 0.507 328 E N 1.145 120.941 120.200 -0.674 0.000 2.160 328 E HA -0.179 3.386 4.350 -1.309 0.000 0.195 328 E C 2.396 178.938 176.600 -0.097 0.000 0.991 328 E CA 1.586 57.696 56.400 -0.484 0.000 0.810 328 E CB -0.485 28.875 29.700 -0.568 0.000 0.742 328 E HN 0.678 nan 8.360 nan 0.000 0.466 329 S N 0.009 115.681 115.700 -0.047 0.000 2.527 329 S HA 0.054 3.739 4.470 -1.309 0.000 0.222 329 S C 1.127 175.777 174.600 0.084 0.000 0.985 329 S CA -0.179 58.030 58.200 0.014 0.000 0.921 329 S CB 0.142 63.338 63.200 -0.006 0.000 0.772 329 S HN -0.084 nan 8.310 nan 0.000 0.529 330 R N 2.182 122.780 120.500 0.163 0.000 2.491 330 R HA 0.384 3.939 4.340 -1.309 0.000 0.283 330 R C -1.362 175.097 176.300 0.264 0.000 1.072 330 R CA 0.154 56.358 56.100 0.174 0.000 1.048 330 R CB 0.169 30.561 30.300 0.154 0.000 0.983 330 R HN 0.266 nan 8.270 nan 0.000 0.450 331 D N 3.174 123.660 120.400 0.142 0.000 2.462 331 D HA 0.261 4.115 4.640 -1.309 0.000 0.249 331 D C -0.533 175.805 176.300 0.064 0.000 1.117 331 D CA -0.154 53.947 54.000 0.169 0.000 0.900 331 D CB 0.539 41.401 40.800 0.104 0.000 1.039 331 D HN 0.129 nan 8.370 nan 0.000 0.516 332 L N 0.992 122.235 121.223 0.035 0.000 2.298 332 L HA 0.539 4.094 4.340 -1.309 0.000 0.268 332 L C -0.242 176.559 176.870 -0.114 0.000 1.010 332 L CA -1.369 53.298 54.840 -0.289 0.000 0.812 332 L CB 0.723 42.175 42.059 -1.012 0.000 1.331 332 L HN 0.058 nan 8.230 nan 0.000 0.450 333 L N 0.639 121.759 121.223 -0.172 0.000 2.436 333 L HA 0.160 3.714 4.340 -1.309 0.000 0.265 333 L C 1.117 178.011 176.870 0.040 0.000 1.168 333 L CA 0.559 55.377 54.840 -0.037 0.000 0.815 333 L CB 0.615 42.636 42.059 -0.063 0.000 1.109 333 L HN 0.499 nan 8.230 nan 0.000 0.462 334 I N 0.986 121.640 120.570 0.141 0.000 2.145 334 I HA -0.368 3.017 4.170 -1.309 0.000 0.244 334 I C 1.502 177.680 176.117 0.102 0.000 1.075 334 I CA 1.707 63.125 61.300 0.197 0.000 1.332 334 I CB 0.134 38.215 38.000 0.134 0.000 1.033 334 I HN 0.769 nan 8.210 nan 0.000 0.410 335 D N 0.356 120.758 120.400 0.003 0.000 2.144 335 D HA -0.177 3.678 4.640 -1.309 0.000 0.199 335 D C 2.148 178.401 176.300 -0.078 0.000 0.984 335 D CA 1.202 55.167 54.000 -0.057 0.000 0.834 335 D CB -0.126 40.634 40.800 -0.066 0.000 0.955 335 D HN 0.519 nan 8.370 nan 0.000 0.465 336 E N -0.471 119.657 120.200 -0.121 0.000 2.031 336 E HA -0.160 3.405 4.350 -1.309 0.000 0.193 336 E C 2.221 178.693 176.600 -0.213 0.000 0.994 336 E CA 0.791 57.054 56.400 -0.229 0.000 0.800 336 E CB -0.254 29.223 29.700 -0.372 0.000 0.752 336 E HN 0.424 nan 8.360 nan 0.000 0.447 337 W N 1.510 122.764 121.300 -0.076 0.000 2.342 337 W HA -0.186 3.681 4.660 -1.321 0.000 0.297 337 W C 2.526 179.050 176.519 0.008 0.000 1.213 337 W CA 0.852 58.149 57.345 -0.080 0.000 1.251 337 W CB 0.017 29.497 29.460 0.035 0.000 1.136 337 W HN 0.048 nan 8.180 nan 0.000 0.526 338 K N 0.111 120.612 120.400 0.168 0.000 2.057 338 K HA -0.184 3.351 4.320 -1.309 0.000 0.206 338 K C 2.304 178.932 176.600 0.048 0.000 1.050 338 K CA 1.748 57.932 56.287 -0.171 0.000 0.935 338 K CB -0.489 31.652 32.500 -0.598 0.000 0.715 338 K HN -0.059 nan 8.250 nan 0.000 0.439 339 S N 0.350 116.061 115.700 0.019 0.000 2.383 339 S HA -0.026 3.659 4.470 -1.309 0.000 0.227 339 S C 1.857 176.532 174.600 0.126 0.000 1.026 339 S CA 0.844 59.071 58.200 0.046 0.000 0.981 339 S CB -0.229 62.954 63.200 -0.028 0.000 0.818 339 S HN 0.361 nan 8.310 nan 0.000 0.472 340 L N 0.737 122.015 121.223 0.093 0.000 2.083 340 L HA -0.087 3.468 4.340 -1.309 0.000 0.209 340 L C 2.735 179.840 176.870 0.391 0.000 1.083 340 L CA 1.515 56.433 54.840 0.130 0.000 0.752 340 L CB -1.035 40.907 42.059 -0.194 0.000 0.899 340 L HN 0.328 nan 8.230 nan 0.000 0.433 341 T N -1.426 113.430 114.554 0.504 0.000 2.737 341 T HA -0.236 3.328 4.350 -1.309 0.000 0.265 341 T C 1.715 176.644 174.700 0.382 0.000 1.038 341 T CA 1.272 63.725 62.100 0.589 0.000 1.144 341 T CB -0.370 68.971 68.868 0.788 0.000 0.866 341 T HN 0.252 nan 8.240 nan 0.000 0.434 342 Y N 2.357 122.732 120.300 0.125 0.000 2.128 342 Y HA -0.218 3.548 4.550 -1.307 0.000 0.284 342 Y C 2.116 177.936 175.900 -0.133 0.000 1.154 342 Y CA 1.581 59.472 58.100 -0.348 0.000 1.149 342 Y CB -0.480 37.665 38.460 -0.524 0.000 0.976 342 Y HN 0.146 nan 8.280 nan 0.000 0.505 343 D N -0.013 120.438 120.400 0.085 0.000 2.116 343 D HA -0.192 3.662 4.640 -1.309 0.000 0.193 343 D C 2.061 178.365 176.300 0.006 0.000 0.998 343 D CA 1.702 55.726 54.000 0.040 0.000 0.836 343 D CB -0.242 40.623 40.800 0.110 0.000 0.951 343 D HN 0.445 nan 8.370 nan 0.000 0.449 344 E N 0.261 120.507 120.200 0.077 0.000 2.110 344 E HA -0.090 3.475 4.350 -1.309 0.000 0.193 344 E C 2.429 179.055 176.600 0.043 0.000 0.988 344 E CA 0.246 56.694 56.400 0.080 0.000 0.804 344 E CB -0.203 29.548 29.700 0.085 0.000 0.745 344 E HN 0.180 nan 8.360 nan 0.000 0.458 345 V N 1.826 121.714 119.914 -0.043 0.000 2.237 345 V HA -0.256 3.079 4.120 -1.309 0.000 0.245 345 V C 2.396 178.446 176.094 -0.073 0.000 1.046 345 V CA 1.326 63.577 62.300 -0.082 0.000 1.007 345 V CB -0.447 31.260 31.823 -0.193 0.000 0.638 345 V HN 0.175 nan 8.190 nan 0.000 0.445 346 I N 1.399 121.821 120.570 -0.247 0.000 2.185 346 I HA -0.234 3.151 4.170 -1.309 0.000 0.246 346 I C 2.549 178.657 176.117 -0.016 0.000 1.088 346 I CA 2.433 63.628 61.300 -0.175 0.000 1.347 346 I CB -1.414 36.434 38.000 -0.253 0.000 1.041 346 I HN 0.566 nan 8.210 nan 0.000 0.415 347 S N -0.381 115.331 115.700 0.021 0.000 2.603 347 S HA -0.031 3.653 4.470 -1.309 0.000 0.220 347 S C 0.796 175.457 174.600 0.100 0.000 0.967 347 S CA -0.480 57.753 58.200 0.054 0.000 0.920 347 S CB -0.919 62.316 63.200 0.057 0.000 0.773 347 S HN 0.187 nan 8.310 nan 0.000 0.529 348 F N 2.923 122.873 119.950 0.000 0.000 2.608 348 F HA 0.386 4.118 4.527 -1.326 0.000 0.380 348 F C -0.357 175.460 175.800 0.028 0.000 1.083 348 F CA -0.529 57.484 58.000 0.022 0.000 1.266 348 F CB 0.636 39.653 39.000 0.029 0.000 1.076 348 F HN -0.050 nan 8.300 nan 0.000 0.574 349 V N 8.327 127.747 119.914 -0.825 0.000 2.350 349 V HA 0.298 3.633 4.120 -1.309 0.000 0.285 349 V C -2.038 173.442 176.094 -1.024 0.000 1.014 349 V CA -1.830 60.074 62.300 -0.660 0.000 0.831 349 V CB 1.143 32.791 31.823 -0.292 0.000 1.000 349 V HN 0.679 nan 8.190 nan 0.000 0.433 350 P HA 0.139 nan 4.420 nan 0.000 0.266 350 P C -2.375 174.801 177.300 -0.206 0.000 1.193 350 P CA -0.606 62.242 63.100 -0.421 0.000 0.770 350 P CB -0.195 31.447 31.700 -0.096 0.000 0.836 351 P HA 0.139 nan 4.420 nan 0.000 0.269 351 P C -2.229 175.074 177.300 0.004 0.000 1.215 351 P CA -1.067 62.031 63.100 -0.002 0.000 0.780 351 P CB -0.724 31.013 31.700 0.063 0.000 0.898 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.105 63.100 0.008 0.000 0.800 352 P CB 0.000 31.703 31.700 0.005 0.000 0.726