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 2a3e_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQT 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.588 177.584 0.007 0.000 1.274 39 A CA 0.000 52.041 52.037 0.007 0.000 0.836 39 A CB 0.000 19.006 19.000 0.010 0.000 0.831 40 S N 0.083 115.791 115.700 0.013 0.000 2.543 40 S HA 0.600 5.070 4.470 0.000 0.000 0.274 40 S C -0.292 174.314 174.600 0.009 0.000 1.149 40 S CA 0.307 58.512 58.200 0.008 0.000 0.866 40 S CB 1.053 64.257 63.200 0.008 0.000 1.111 40 S HN 1.856 nan 8.310 nan 0.000 0.457 41 S N 1.298 116.992 115.700 -0.009 0.000 2.600 41 S HA 0.889 5.359 4.470 0.000 0.000 0.265 41 S C 0.706 175.277 174.600 -0.049 0.000 1.325 41 S CA 0.148 58.332 58.200 -0.027 0.000 1.002 41 S CB 0.489 63.662 63.200 -0.045 0.000 0.921 41 S HN 2.289 nan 8.310 nan 0.000 0.554 42 G N -0.137 108.608 108.800 -0.092 0.000 2.323 42 G HA2 0.368 4.329 3.960 0.000 0.000 0.291 42 G HA3 0.368 4.329 3.960 0.000 0.000 0.291 42 G C -1.903 172.892 174.900 -0.175 0.000 1.278 42 G CA -1.014 43.993 45.100 -0.156 0.000 0.860 42 G HN 0.619 nan 8.290 nan 0.000 0.504 43 Y N 0.901 121.250 120.300 0.082 0.000 2.336 43 Y HA 0.615 5.165 4.550 0.000 0.000 0.331 43 Y C 1.491 177.355 175.900 -0.060 0.000 1.211 43 Y CA 0.021 58.141 58.100 0.033 0.000 1.346 43 Y CB 0.790 39.316 38.460 0.110 0.000 1.271 43 Y HN 0.303 nan 8.280 nan 0.000 0.538 44 R N 0.555 121.059 120.500 0.006 0.000 2.540 44 R HA 0.578 4.918 4.340 0.000 0.000 0.287 44 R C -0.719 175.463 176.300 -0.197 0.000 0.980 44 R CA -0.900 55.095 56.100 -0.175 0.000 0.966 44 R CB 1.630 31.703 30.300 -0.378 0.000 1.106 44 R HN 0.548 nan 8.270 nan 0.000 0.480 45 S N 1.725 117.269 115.700 -0.259 0.000 2.718 45 S HA 0.355 4.826 4.470 0.000 0.000 0.294 45 S C -1.007 173.654 174.600 0.101 0.000 1.157 45 S CA -0.633 57.525 58.200 -0.071 0.000 1.121 45 S CB 0.718 63.767 63.200 -0.252 0.000 1.015 45 S HN 0.302 nan 8.310 nan 0.000 0.479 46 V N 5.184 125.197 119.914 0.165 0.000 2.459 46 V HA 0.733 4.853 4.120 0.000 0.000 0.295 46 V C -0.173 176.128 176.094 0.345 0.000 1.029 46 V CA -0.673 61.747 62.300 0.200 0.000 0.874 46 V CB 1.547 33.432 31.823 0.103 0.000 0.985 46 V HN 0.613 nan 8.190 nan 0.000 0.438 47 V N 5.278 125.353 119.914 0.267 0.000 2.876 47 V HA 0.612 4.732 4.120 0.000 0.000 0.312 47 V C -1.663 174.514 176.094 0.138 0.000 1.085 47 V CA -0.552 61.942 62.300 0.324 0.000 0.945 47 V CB 2.416 34.413 31.823 0.289 0.000 1.017 47 V HN 0.747 nan 8.190 nan 0.000 0.428 48 Y N 5.114 125.491 120.300 0.129 0.000 2.320 48 Y HA 0.520 5.071 4.550 0.000 0.000 0.334 48 Y C -0.302 175.462 175.900 -0.226 0.000 1.055 48 Y CA -0.261 57.822 58.100 -0.028 0.000 1.143 48 Y CB 1.593 40.010 38.460 -0.071 0.000 1.193 48 Y HN 0.630 nan 8.280 nan 0.000 0.477 49 F N 5.196 125.038 119.950 -0.181 0.000 2.411 49 F HA 0.590 5.117 4.527 0.000 0.000 0.352 49 F C -0.633 174.833 175.800 -0.558 0.000 1.123 49 F CA -1.280 56.558 58.000 -0.270 0.000 1.044 49 F CB 0.634 39.581 39.000 -0.088 0.000 1.135 49 F HN 0.240 nan 8.300 nan 0.000 0.461 50 V N 4.518 123.601 119.914 -1.385 0.000 2.481 50 V HA 0.306 4.426 4.120 0.000 0.000 0.286 50 V C 0.727 175.971 176.094 -1.418 0.000 1.042 50 V CA -0.549 60.789 62.300 -1.603 0.000 0.928 50 V CB 1.309 31.702 31.823 -2.383 0.000 0.986 50 V HN 0.879 nan 8.190 nan 0.000 0.462 51 N N 4.073 122.219 118.700 -0.923 0.000 2.520 51 N HA -0.141 4.599 4.740 0.000 0.000 0.185 51 N C 1.097 176.542 175.510 -0.108 0.000 1.068 51 N CA 1.656 54.504 53.050 -0.337 0.000 0.911 51 N CB -0.608 37.808 38.487 -0.119 0.000 0.961 51 N HN 0.996 nan 8.380 nan 0.000 0.446 52 W N -1.235 120.008 121.300 -0.095 0.000 3.180 52 W HA 0.608 5.268 4.660 0.000 0.000 0.254 52 W C 1.651 178.100 176.519 -0.116 0.000 1.318 52 W CA -0.138 57.250 57.345 0.071 0.000 1.608 52 W CB -0.364 29.161 29.460 0.108 0.000 1.124 52 W HN 0.097 nan 8.180 nan 0.000 0.694 53 A N 2.446 124.923 122.820 -0.572 0.000 2.067 53 A HA -0.128 4.192 4.320 0.000 0.000 0.219 53 A C 1.960 179.389 177.584 -0.258 0.000 1.158 53 A CA 1.562 53.283 52.037 -0.525 0.000 0.661 53 A CB -1.038 17.481 19.000 -0.802 0.000 0.801 53 A HN 0.692 nan 8.150 nan 0.000 0.452 54 I N -4.365 116.052 120.570 -0.255 0.000 3.176 54 I HA -0.040 4.130 4.170 0.000 0.000 0.275 54 I C 1.570 177.571 176.117 -0.193 0.000 1.298 54 I CA 0.553 61.737 61.300 -0.193 0.000 1.445 54 I CB -0.319 37.549 38.000 -0.220 0.000 1.075 54 I HN 0.237 nan 8.210 nan 0.000 0.482 55 Y N 1.992 122.339 120.300 0.079 0.000 3.098 55 Y HA 0.413 4.963 4.550 0.000 0.000 0.204 55 Y C 2.651 178.553 175.900 0.005 0.000 0.896 55 Y CA 0.906 59.052 58.100 0.077 0.000 1.051 55 Y CB -1.326 37.189 38.460 0.091 0.000 1.077 55 Y HN -0.102 nan 8.280 nan 0.000 0.463 56 G N 0.003 108.897 108.800 0.157 0.000 2.469 56 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 56 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 56 G C 1.551 176.337 174.900 -0.190 0.000 1.150 56 G CA 0.982 46.118 45.100 0.059 0.000 0.763 56 G HN 0.315 nan 8.290 nan 0.000 0.561 57 R N -0.368 119.773 120.500 -0.599 0.000 2.237 57 R HA -0.023 4.317 4.340 0.000 0.000 0.219 57 R C 1.185 177.429 176.300 -0.094 0.000 1.080 57 R CA 0.511 56.261 56.100 -0.582 0.000 0.995 57 R CB -0.224 29.659 30.300 -0.695 0.000 0.875 57 R HN 0.363 nan 8.270 nan 0.000 0.462 58 N N 0.596 119.287 118.700 -0.014 0.000 2.716 58 N HA -0.259 4.481 4.740 0.000 0.000 0.250 58 N C -1.409 174.174 175.510 0.121 0.000 1.033 58 N CA 0.818 53.915 53.050 0.077 0.000 0.727 58 N CB -1.200 37.356 38.487 0.116 0.000 0.950 58 N HN 0.448 nan 8.380 nan 0.000 0.541 59 H N 0.242 119.291 119.070 -0.035 0.000 2.539 59 H HA 0.606 5.163 4.556 0.000 0.000 0.332 59 H C -0.498 174.909 175.328 0.131 0.000 1.031 59 H CA -0.659 55.391 56.048 0.004 0.000 1.206 59 H CB 0.579 30.274 29.762 -0.112 0.000 1.446 59 H HN 0.221 nan 8.280 nan 0.000 0.496 60 N N 4.554 123.167 118.700 -0.145 0.000 2.453 60 N HA 0.165 4.905 4.740 0.000 0.000 0.290 60 N C -2.039 173.283 175.510 -0.313 0.000 1.250 60 N CA -1.859 51.166 53.050 -0.042 0.000 0.815 60 N CB 1.976 40.496 38.487 0.055 0.000 1.381 60 N HN 0.412 nan 8.380 nan 0.000 0.510 61 P HA -0.120 nan 4.420 nan 0.000 0.216 61 P C 0.798 177.850 177.300 -0.413 0.000 1.150 61 P CA 1.642 64.334 63.100 -0.680 0.000 0.843 61 P CB 0.338 31.610 31.700 -0.713 0.000 0.787 62 Q N -0.741 118.839 119.800 -0.366 0.000 2.297 62 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 62 Q C 1.434 177.332 176.000 -0.170 0.000 0.981 62 Q CA 1.268 56.918 55.803 -0.255 0.000 0.876 62 Q CB -0.785 27.812 28.738 -0.236 0.000 0.921 62 Q HN 0.357 nan 8.270 nan 0.000 0.446 63 D N -0.436 119.855 120.400 -0.183 0.000 2.347 63 D HA 0.008 4.648 4.640 0.000 0.000 0.213 63 D C 0.059 176.351 176.300 -0.015 0.000 0.985 63 D CA 0.201 54.151 54.000 -0.083 0.000 0.879 63 D CB 0.160 40.914 40.800 -0.076 0.000 0.919 63 D HN 0.267 nan 8.370 nan 0.000 0.526 64 L N 2.768 123.952 121.223 -0.065 0.000 2.490 64 L HA 0.061 4.401 4.340 0.000 0.000 0.274 64 L C -1.610 175.261 176.870 0.001 0.000 1.201 64 L CA -1.006 53.839 54.840 0.009 0.000 0.869 64 L CB 0.169 42.206 42.059 -0.036 0.000 1.123 64 L HN -0.171 nan 8.230 nan 0.000 0.484 65 P HA 0.011 nan 4.420 nan 0.000 0.220 65 P C 1.023 178.337 177.300 0.024 0.000 1.806 65 P CA -0.190 62.917 63.100 0.013 0.000 0.976 65 P CB 0.131 31.831 31.700 0.000 0.000 1.952 66 V N 0.076 119.993 119.914 0.005 0.000 2.453 66 V HA -0.254 3.866 4.120 0.000 0.000 0.252 66 V C 1.799 177.921 176.094 0.047 0.000 1.068 66 V CA 1.514 63.820 62.300 0.010 0.000 1.070 66 V CB -1.435 30.370 31.823 -0.031 0.000 0.664 66 V HN 0.193 nan 8.190 nan 0.000 0.461 67 E N 0.363 120.592 120.200 0.048 0.000 2.418 67 E HA -0.028 4.322 4.350 0.000 0.000 0.197 67 E C 1.834 178.530 176.600 0.160 0.000 1.026 67 E CA 0.642 57.086 56.400 0.073 0.000 0.862 67 E CB -0.096 29.623 29.700 0.032 0.000 0.799 67 E HN 0.644 nan 8.360 nan 0.000 0.518 68 R N 0.202 120.810 120.500 0.180 0.000 2.546 68 R HA 0.292 4.632 4.340 0.000 0.000 0.320 68 R C -0.220 176.301 176.300 0.369 0.000 1.021 68 R CA -0.035 56.255 56.100 0.317 0.000 1.088 68 R CB 0.552 30.952 30.300 0.167 0.000 1.278 68 R HN 0.001 nan 8.270 nan 0.000 0.557 69 L N -0.878 120.478 121.223 0.222 0.000 2.354 69 L HA 0.393 4.733 4.340 0.000 0.000 0.264 69 L C 1.108 177.927 176.870 -0.085 0.000 1.008 69 L CA -0.539 54.325 54.840 0.040 0.000 0.819 69 L CB 2.350 44.450 42.059 0.068 0.000 1.339 69 L HN -0.004 nan 8.230 nan 0.000 0.420 70 T N -4.011 110.420 114.554 -0.205 0.000 2.978 70 T HA 0.242 4.592 4.350 0.000 0.000 0.248 70 T C 0.188 174.658 174.700 -0.384 0.000 1.018 70 T CA 0.205 62.137 62.100 -0.280 0.000 1.026 70 T CB 0.057 68.741 68.868 -0.307 0.000 1.032 70 T HN 0.555 nan 8.240 nan 0.000 0.485 71 H N -0.280 118.781 119.070 -0.015 0.000 2.865 71 H HA 0.717 5.273 4.556 0.000 0.000 0.362 71 H C -1.559 173.792 175.328 0.038 0.000 1.114 71 H CA -0.733 55.344 56.048 0.047 0.000 1.208 71 H CB 2.213 32.046 29.762 0.119 0.000 1.727 71 H HN 0.025 nan 8.280 nan 0.000 0.534 72 V N 3.785 123.787 119.914 0.146 0.000 2.409 72 V HA 0.274 4.394 4.120 0.000 0.000 0.291 72 V C -0.877 175.253 176.094 0.060 0.000 1.020 72 V CA -0.665 61.688 62.300 0.089 0.000 0.848 72 V CB 1.413 33.277 31.823 0.069 0.000 0.990 72 V HN 0.437 nan 8.190 nan 0.000 0.430 73 L N 5.339 126.512 121.223 -0.084 0.000 2.287 73 L HA 0.442 4.782 4.340 0.000 0.000 0.287 73 L C -0.599 176.285 176.870 0.024 0.000 1.022 73 L CA -0.342 54.405 54.840 -0.155 0.000 0.814 73 L CB 1.020 42.685 42.059 -0.657 0.000 1.217 73 L HN 0.603 nan 8.230 nan 0.000 0.420 74 Y N 3.589 123.873 120.300 -0.027 0.000 2.452 74 Y HA 0.605 5.155 4.550 0.000 0.000 0.348 74 Y C 0.174 176.084 175.900 0.016 0.000 0.985 74 Y CA -0.579 57.545 58.100 0.041 0.000 1.214 74 Y CB 0.747 39.255 38.460 0.080 0.000 1.136 74 Y HN 0.666 nan 8.280 nan 0.000 0.523 75 A N 6.433 129.007 122.820 -0.411 0.000 2.330 75 A HA 0.778 5.098 4.320 0.000 0.000 0.327 75 A C -1.718 175.587 177.584 -0.465 0.000 1.155 75 A CA -0.378 51.316 52.037 -0.570 0.000 0.803 75 A CB 0.405 18.676 19.000 -1.215 0.000 1.208 75 A HN 0.623 nan 8.150 nan 0.000 0.477 76 F N 0.319 120.373 119.950 0.175 0.000 2.599 76 F HA 0.686 5.213 4.527 0.000 0.000 0.311 76 F C 0.515 176.454 175.800 0.232 0.000 1.076 76 F CA -0.448 57.708 58.000 0.260 0.000 0.937 76 F CB 2.228 41.441 39.000 0.355 0.000 1.282 76 F HN 0.762 nan 8.300 nan 0.000 0.460 77 A N 1.793 124.830 122.820 0.362 0.000 2.282 77 A HA 0.663 4.983 4.320 0.000 0.000 0.319 77 A C -0.535 176.995 177.584 -0.090 0.000 1.121 77 A CA -0.419 51.657 52.037 0.065 0.000 0.836 77 A CB 0.837 19.830 19.000 -0.010 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.494 78 N N -0.680 117.658 118.700 -0.603 0.000 2.592 78 N HA 0.680 5.420 4.740 0.000 0.000 0.292 78 N C -1.466 173.623 175.510 -0.701 0.000 1.260 78 N CA -0.414 52.120 53.050 -0.859 0.000 0.910 78 N CB 1.773 39.390 38.487 -1.450 0.000 1.257 78 N HN 0.340 nan 8.380 nan 0.000 0.569 79 V N 1.658 121.279 119.914 -0.487 0.000 2.638 79 V HA 0.468 4.588 4.120 0.000 0.000 0.306 79 V C -0.117 175.944 176.094 -0.056 0.000 1.052 79 V CA -0.927 61.233 62.300 -0.233 0.000 0.885 79 V CB 1.707 33.308 31.823 -0.370 0.000 0.999 79 V HN 0.495 nan 8.190 nan 0.000 0.424 80 R N 5.725 126.264 120.500 0.066 0.000 2.242 80 R HA 0.227 4.567 4.340 0.000 0.000 0.334 80 R C -1.522 174.738 176.300 -0.068 0.000 1.071 80 R CA -1.700 54.388 56.100 -0.020 0.000 0.922 80 R CB 1.380 31.628 30.300 -0.086 0.000 1.023 80 R HN 0.498 nan 8.270 nan 0.000 0.458 81 P HA -0.166 nan 4.420 nan 0.000 0.218 81 P C 0.367 177.625 177.300 -0.071 0.000 1.148 81 P CA 1.256 64.291 63.100 -0.108 0.000 0.822 81 P CB 0.507 32.136 31.700 -0.119 0.000 0.784 82 E N -0.624 119.539 120.200 -0.061 0.000 2.299 82 E HA -0.026 4.324 4.350 0.000 0.000 0.193 82 E C 1.864 178.445 176.600 -0.032 0.000 0.998 82 E CA 1.594 57.967 56.400 -0.045 0.000 0.851 82 E CB -0.517 29.154 29.700 -0.048 0.000 0.795 82 E HN 0.459 nan 8.360 nan 0.000 0.492 83 T N -4.591 109.945 114.554 -0.031 0.000 2.958 83 T HA 0.340 4.690 4.350 0.000 0.000 0.256 83 T C 1.518 176.229 174.700 0.020 0.000 0.983 83 T CA 0.672 62.764 62.100 -0.013 0.000 0.924 83 T CB 0.793 69.642 68.868 -0.030 0.000 1.136 83 T HN 0.157 nan 8.240 nan 0.000 0.506 84 G N 1.816 110.634 108.800 0.030 0.000 2.179 84 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 84 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 84 G C -0.139 174.822 174.900 0.101 0.000 0.977 84 G CA 0.325 45.496 45.100 0.119 0.000 0.641 84 G HN 0.943 nan 8.290 nan 0.000 0.533 85 E N 0.504 120.717 120.200 0.022 0.000 2.376 85 E HA 0.369 4.719 4.350 0.000 0.000 0.266 85 E C 0.203 176.797 176.600 -0.009 0.000 1.009 85 E CA -0.383 56.011 56.400 -0.010 0.000 0.902 85 E CB 0.626 30.308 29.700 -0.030 0.000 0.972 85 E HN 0.147 nan 8.360 nan 0.000 0.439 86 V N 6.393 126.222 119.914 -0.142 0.000 2.439 86 V HA 0.291 4.411 4.120 0.000 0.000 0.282 86 V C -0.678 175.421 176.094 0.008 0.000 1.039 86 V CA -0.306 61.856 62.300 -0.230 0.000 0.913 86 V CB 0.260 31.757 31.823 -0.543 0.000 0.983 86 V HN 0.603 nan 8.190 nan 0.000 0.460 87 Y N 3.227 123.436 120.300 -0.151 0.000 2.562 87 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 87 Y C -0.748 175.147 175.900 -0.007 0.000 1.045 87 Y CA -2.114 55.944 58.100 -0.071 0.000 1.028 87 Y CB 1.195 39.611 38.460 -0.073 0.000 1.297 87 Y HN 0.355 nan 8.280 nan 0.000 0.463 88 M N 2.267 121.930 119.600 0.105 0.000 2.228 88 M HA 0.181 4.661 4.480 0.000 0.000 0.351 88 M C 0.986 177.364 176.300 0.129 0.000 1.233 88 M CA 0.340 55.712 55.300 0.120 0.000 1.129 88 M CB 0.861 33.577 32.600 0.194 0.000 1.604 88 M HN 0.996 nan 8.290 nan 0.000 0.457 89 T N -2.867 111.762 114.554 0.125 0.000 3.060 89 T HA 0.098 4.448 4.350 0.000 0.000 0.249 89 T C 0.157 175.006 174.700 0.248 0.000 1.079 89 T CA 0.095 62.289 62.100 0.157 0.000 1.013 89 T CB 0.132 69.103 68.868 0.172 0.000 0.975 89 T HN 0.579 nan 8.240 nan 0.000 0.518 90 D N 1.255 121.824 120.400 0.282 0.000 2.337 90 D HA 0.217 4.857 4.640 0.000 0.000 0.238 90 D C 1.142 177.629 176.300 0.311 0.000 1.331 90 D CA 0.053 54.247 54.000 0.322 0.000 0.967 90 D CB 1.323 42.364 40.800 0.402 0.000 1.382 90 D HN 0.165 nan 8.370 nan 0.000 0.549 91 S N 2.048 117.913 115.700 0.275 0.000 2.400 91 S HA -0.166 4.304 4.470 0.000 0.000 0.232 91 S C 1.874 176.627 174.600 0.255 0.000 1.025 91 S CA 0.467 58.807 58.200 0.234 0.000 0.993 91 S CB -0.446 62.879 63.200 0.208 0.000 0.808 91 S HN 0.628 nan 8.310 nan 0.000 0.478 92 W N 2.498 123.903 121.300 0.176 0.000 2.378 92 W HA 0.115 4.775 4.660 0.000 0.000 0.313 92 W C 2.694 179.312 176.519 0.164 0.000 1.197 92 W CA 1.486 58.935 57.345 0.174 0.000 1.304 92 W CB -0.771 28.808 29.460 0.198 0.000 1.148 92 W HN 0.357 nan 8.180 nan 0.000 0.494 93 A N 0.150 123.152 122.820 0.304 0.000 1.902 93 A HA -0.206 4.114 4.320 0.000 0.000 0.217 93 A C 1.732 179.342 177.584 0.044 0.000 1.181 93 A CA 2.127 54.214 52.037 0.082 0.000 0.623 93 A CB -0.998 18.161 19.000 0.265 0.000 0.818 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 D N -0.211 120.280 120.400 0.151 0.000 2.097 94 D HA -0.079 4.561 4.640 0.000 0.000 0.197 94 D C 1.711 177.969 176.300 -0.070 0.000 0.984 94 D CA 1.945 56.021 54.000 0.126 0.000 0.826 94 D CB -0.205 40.717 40.800 0.203 0.000 0.973 94 D HN 0.727 nan 8.370 nan 0.000 0.460 95 I N -3.333 117.186 120.570 -0.085 0.000 4.442 95 I HA 0.298 4.468 4.170 0.000 0.000 0.331 95 I C 0.945 176.978 176.117 -0.140 0.000 1.364 95 I CA -0.129 61.059 61.300 -0.187 0.000 1.207 95 I CB 0.545 38.409 38.000 -0.228 0.000 1.298 95 I HN -0.272 nan 8.210 nan 0.000 0.463 96 E N 1.801 121.914 120.200 -0.144 0.000 2.330 96 E HA 0.151 4.501 4.350 0.000 0.000 0.200 96 E C 0.534 176.967 176.600 -0.279 0.000 0.922 96 E CA -0.270 56.082 56.400 -0.080 0.000 0.935 96 E CB 0.507 30.269 29.700 0.102 0.000 0.917 96 E HN 0.277 nan 8.360 nan 0.000 0.491 97 K N 1.739 121.635 120.400 -0.839 0.000 2.511 97 K HA -0.045 4.275 4.320 0.000 0.000 0.280 97 K C -1.021 175.261 176.600 -0.530 0.000 1.008 97 K CA 0.247 55.928 56.287 -1.011 0.000 1.050 97 K CB 0.280 31.851 32.500 -1.548 0.000 0.889 97 K HN -0.024 nan 8.250 nan 0.000 0.484 98 H N 3.062 121.805 119.070 -0.544 0.000 2.594 98 H HA 0.210 4.766 4.556 0.000 0.000 0.304 98 H C -0.981 174.101 175.328 -0.411 0.000 1.068 98 H CA -0.105 55.590 56.048 -0.588 0.000 1.308 98 H CB 0.310 29.455 29.762 -1.029 0.000 1.409 98 H HN 0.420 nan 8.280 nan 0.000 0.460 99 Y N 2.964 123.130 120.300 -0.222 0.000 2.545 99 Y HA 0.326 4.876 4.550 0.000 0.000 0.324 99 Y C -1.828 174.005 175.900 -0.111 0.000 1.220 99 Y CA -2.638 55.388 58.100 -0.123 0.000 1.290 99 Y CB 0.459 38.834 38.460 -0.142 0.000 1.355 99 Y HN 0.557 nan 8.280 nan 0.000 0.516 100 P HA 0.115 nan 4.420 nan 0.000 0.265 100 P C 0.416 177.725 177.300 0.015 0.000 1.193 100 P CA 1.683 64.820 63.100 0.060 0.000 0.765 100 P CB 0.449 32.188 31.700 0.065 0.000 0.823 101 G N 1.780 110.574 108.800 -0.010 0.000 2.213 101 G HA2 -0.167 3.794 3.960 0.000 0.000 0.236 101 G HA3 -0.167 3.794 3.960 0.000 0.000 0.236 101 G C -0.301 174.561 174.900 -0.064 0.000 0.991 101 G CA -0.391 44.693 45.100 -0.026 0.000 0.629 101 G HN 0.519 nan 8.290 nan 0.000 0.517 102 D N 1.344 121.653 120.400 -0.151 0.000 2.359 102 D HA 0.521 5.162 4.640 0.000 0.000 0.230 102 D C 0.358 176.394 176.300 -0.440 0.000 1.118 102 D CA 0.324 54.108 54.000 -0.360 0.000 0.844 102 D CB 1.536 41.897 40.800 -0.731 0.000 1.059 102 D HN 0.203 nan 8.370 nan 0.000 0.493 103 S N 2.020 117.553 115.700 -0.278 0.000 2.564 103 S HA 0.056 4.526 4.470 0.000 0.000 0.278 103 S C 0.625 175.092 174.600 -0.223 0.000 1.333 103 S CA -0.325 57.784 58.200 -0.152 0.000 1.048 103 S CB 0.540 63.746 63.200 0.009 0.000 0.900 103 S HN 0.521 nan 8.310 nan 0.000 0.505 104 W N 2.014 123.322 121.300 0.014 0.000 2.812 104 W HA 0.125 4.785 4.660 0.000 0.000 0.263 104 W C 2.355 178.877 176.519 0.006 0.000 1.284 104 W CA 0.319 57.637 57.345 -0.044 0.000 1.430 104 W CB 0.038 29.433 29.460 -0.109 0.000 1.088 104 W HN 0.862 nan 8.180 nan 0.000 0.623 105 S N -1.753 114.081 115.700 0.223 0.000 2.524 105 S HA 0.064 4.534 4.470 0.000 0.000 0.215 105 S C 0.082 174.757 174.600 0.124 0.000 0.986 105 S CA -0.268 58.025 58.200 0.156 0.000 0.911 105 S CB -0.183 63.091 63.200 0.123 0.000 0.805 105 S HN -0.174 nan 8.310 nan 0.000 0.501 106 D N 4.065 124.540 120.400 0.126 0.000 2.458 106 D HA 0.229 4.870 4.640 0.000 0.000 0.243 106 D C 0.724 177.094 176.300 0.117 0.000 1.146 106 D CA 0.653 54.721 54.000 0.113 0.000 0.877 106 D CB 1.162 42.037 40.800 0.125 0.000 1.176 106 D HN 0.507 nan 8.370 nan 0.000 0.461 107 T N -0.665 113.940 114.554 0.084 0.000 2.816 107 T HA 0.640 4.990 4.350 0.000 0.000 0.282 107 T C 0.712 175.451 174.700 0.064 0.000 0.993 107 T CA -0.115 62.029 62.100 0.074 0.000 0.994 107 T CB 1.392 70.292 68.868 0.053 0.000 1.025 107 T HN 0.643 nan 8.240 nan 0.000 0.529 108 G N 0.818 109.652 108.800 0.057 0.000 2.592 108 G HA2 -0.050 3.910 3.960 0.000 0.000 0.684 108 G HA3 -0.050 3.910 3.960 0.000 0.000 0.684 108 G C -0.778 174.156 174.900 0.056 0.000 1.291 108 G CA -0.543 44.581 45.100 0.040 0.000 0.891 108 G HN 1.045 nan 8.290 nan 0.000 0.544 109 N N 1.269 119.993 118.700 0.039 0.000 2.645 109 N HA 0.339 5.079 4.740 0.000 0.000 0.233 109 N C -0.338 175.241 175.510 0.116 0.000 1.058 109 N CA -0.460 52.633 53.050 0.071 0.000 0.942 109 N CB -0.100 38.389 38.487 0.004 0.000 1.210 109 N HN 0.539 nan 8.380 nan 0.000 0.512 110 N N 1.186 119.914 118.700 0.047 0.000 2.417 110 N HA 0.255 4.995 4.740 0.000 0.000 0.300 110 N C -1.118 174.075 175.510 -0.529 0.000 1.102 110 N CA -0.482 52.433 53.050 -0.224 0.000 0.886 110 N CB 2.360 40.636 38.487 -0.351 0.000 1.203 110 N HN 0.145 nan 8.380 nan 0.000 0.496 111 V N 2.756 122.138 119.914 -0.886 0.000 2.427 111 V HA 0.434 4.554 4.120 0.000 0.000 0.286 111 V C -1.056 174.380 176.094 -1.097 0.000 1.034 111 V CA -0.001 61.643 62.300 -1.092 0.000 0.893 111 V CB 0.161 31.128 31.823 -1.427 0.000 0.982 111 V HN 0.576 nan 8.190 nan 0.000 0.452 112 Y N 4.328 124.357 120.300 -0.451 0.000 3.304 112 Y HA 0.805 5.355 4.550 0.000 0.000 0.302 112 Y C 1.382 177.068 175.900 -0.356 0.000 1.660 112 Y CA 0.279 58.120 58.100 -0.433 0.000 0.779 112 Y CB -0.338 37.753 38.460 -0.614 0.000 1.242 112 Y HN 0.908 nan 8.280 nan 0.000 0.741 113 G N 0.243 108.972 108.800 -0.119 0.000 2.591 113 G HA2 -0.299 3.661 3.960 0.000 0.000 0.278 113 G HA3 -0.299 3.661 3.960 0.000 0.000 0.278 113 G C 0.946 175.830 174.900 -0.027 0.000 1.293 113 G CA 0.022 45.038 45.100 -0.141 0.000 0.930 113 G HN 0.803 nan 8.290 nan 0.000 0.562 114 C N -0.134 119.133 119.300 -0.055 0.000 2.422 114 C HA -0.021 4.440 4.460 0.000 0.000 0.279 114 C C 3.023 177.807 174.990 -0.344 0.000 1.305 114 C CA 1.109 60.036 59.018 -0.151 0.000 1.757 114 C CB -1.386 26.368 27.740 0.024 0.000 1.962 114 C HN 0.522 nan 8.230 nan 0.000 0.499 115 I N 1.647 121.986 120.570 -0.385 0.000 2.163 115 I HA -0.204 3.966 4.170 0.000 0.000 0.243 115 I C 2.531 178.397 176.117 -0.417 0.000 1.085 115 I CA 1.712 62.717 61.300 -0.492 0.000 1.347 115 I CB -1.345 36.341 38.000 -0.523 0.000 1.044 115 I HN 0.462 nan 8.210 nan 0.000 0.408 116 K N 0.409 120.587 120.400 -0.371 0.000 2.057 116 K HA -0.202 4.118 4.320 0.000 0.000 0.207 116 K C 2.094 178.545 176.600 -0.247 0.000 1.049 116 K CA 1.191 57.294 56.287 -0.308 0.000 0.931 116 K CB 0.077 32.398 32.500 -0.297 0.000 0.714 116 K HN 0.219 nan 8.250 nan 0.000 0.440 117 Q N 0.730 120.336 119.800 -0.324 0.000 2.124 117 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 117 Q C 2.235 178.036 176.000 -0.330 0.000 0.977 117 Q CA 1.247 56.820 55.803 -0.383 0.000 0.850 117 Q CB -0.221 28.163 28.738 -0.590 0.000 0.901 117 Q HN 0.395 nan 8.270 nan 0.000 0.429 118 L N -0.843 120.177 121.223 -0.339 0.000 2.093 118 L HA -0.175 4.165 4.340 0.000 0.000 0.208 118 L C 2.356 179.092 176.870 -0.224 0.000 1.085 118 L CA 1.087 55.750 54.840 -0.295 0.000 0.755 118 L CB -0.541 41.330 42.059 -0.313 0.000 0.904 118 L HN 0.157 nan 8.230 nan 0.000 0.435 119 Y N 0.595 120.706 120.300 -0.314 0.000 2.181 119 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 119 Y C 2.293 178.080 175.900 -0.189 0.000 1.146 119 Y CA 1.453 59.398 58.100 -0.260 0.000 1.164 119 Y CB -0.127 38.149 38.460 -0.307 0.000 0.982 119 Y HN 0.006 nan 8.280 nan 0.000 0.515 120 L N -0.522 120.601 121.223 -0.166 0.000 2.083 120 L HA -0.247 4.093 4.340 0.000 0.000 0.209 120 L C 2.341 179.071 176.870 -0.234 0.000 1.083 120 L CA 1.126 55.850 54.840 -0.193 0.000 0.752 120 L CB -0.538 41.439 42.059 -0.137 0.000 0.899 120 L HN 0.308 nan 8.230 nan 0.000 0.433 121 L N -0.546 120.540 121.223 -0.229 0.000 2.141 121 L HA -0.202 4.138 4.340 0.000 0.000 0.209 121 L C 2.514 179.268 176.870 -0.194 0.000 1.094 121 L CA 1.193 55.917 54.840 -0.194 0.000 0.763 121 L CB -0.437 41.510 42.059 -0.187 0.000 0.908 121 L HN 0.200 nan 8.230 nan 0.000 0.437 122 K N 0.229 120.476 120.400 -0.254 0.000 2.209 122 K HA -0.154 4.166 4.320 0.000 0.000 0.204 122 K C 2.016 178.468 176.600 -0.247 0.000 1.048 122 K CA 1.087 57.229 56.287 -0.241 0.000 0.940 122 K CB 0.005 32.330 32.500 -0.291 0.000 0.729 122 K HN 0.313 nan 8.250 nan 0.000 0.451 123 K N 0.285 120.498 120.400 -0.311 0.000 2.228 123 K HA -0.059 4.261 4.320 0.000 0.000 0.202 123 K C 1.972 178.488 176.600 -0.139 0.000 1.051 123 K CA 0.713 56.864 56.287 -0.227 0.000 0.960 123 K CB 0.183 32.546 32.500 -0.228 0.000 0.743 123 K HN 0.091 nan 8.250 nan 0.000 0.458 124 Q N 0.364 120.084 119.800 -0.133 0.000 2.269 124 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 124 Q C 0.251 176.209 176.000 -0.070 0.000 0.946 124 Q CA 0.727 56.475 55.803 -0.092 0.000 0.877 124 Q CB 0.027 28.710 28.738 -0.091 0.000 0.963 124 Q HN 0.115 nan 8.270 nan 0.000 0.472 125 N N 0.513 119.167 118.700 -0.075 0.000 2.577 125 N HA 0.114 4.854 4.740 0.000 0.000 0.275 125 N C 0.101 175.580 175.510 -0.053 0.000 1.091 125 N CA -0.161 52.860 53.050 -0.047 0.000 0.843 125 N CB 0.724 39.193 38.487 -0.030 0.000 1.295 125 N HN -0.245 nan 8.380 nan 0.000 0.530 126 R N 1.678 122.153 120.500 -0.042 0.000 2.285 126 R HA -0.004 4.336 4.340 0.000 0.000 0.213 126 R C 0.593 176.876 176.300 -0.028 0.000 1.068 126 R CA 0.537 56.614 56.100 -0.039 0.000 1.004 126 R CB -0.598 29.684 30.300 -0.029 0.000 0.873 126 R HN 0.547 nan 8.270 nan 0.000 0.467 127 N N 0.172 118.860 118.700 -0.019 0.000 2.270 127 N HA -0.008 4.732 4.740 0.000 0.000 0.198 127 N C -0.673 174.796 175.510 -0.067 0.000 1.117 127 N CA -0.053 52.985 53.050 -0.021 0.000 0.845 127 N CB 0.248 38.751 38.487 0.027 0.000 0.980 127 N HN -0.031 nan 8.380 nan 0.000 0.486 128 L N 1.100 122.284 121.223 -0.064 0.000 2.255 128 L HA 0.436 4.776 4.340 0.000 0.000 0.289 128 L C -0.777 176.048 176.870 -0.076 0.000 1.046 128 L CA -0.428 54.361 54.840 -0.085 0.000 0.816 128 L CB 0.510 42.534 42.059 -0.058 0.000 1.197 128 L HN -0.166 nan 8.230 nan 0.000 0.427 129 K N 3.268 123.597 120.400 -0.119 0.000 2.130 129 K HA 0.644 4.964 4.320 0.000 0.000 0.268 129 K C -1.154 175.502 176.600 0.093 0.000 0.983 129 K CA -0.362 55.928 56.287 0.005 0.000 0.893 129 K CB 1.907 34.416 32.500 0.015 0.000 1.066 129 K HN 0.384 nan 8.250 nan 0.000 0.450 130 V N 4.739 124.750 119.914 0.162 0.000 2.409 130 V HA 0.431 4.551 4.120 0.000 0.000 0.291 130 V C -0.796 175.489 176.094 0.318 0.000 1.020 130 V CA -0.911 61.516 62.300 0.211 0.000 0.848 130 V CB 1.018 32.948 31.823 0.178 0.000 0.990 130 V HN 0.483 nan 8.190 nan 0.000 0.430 131 L N 4.684 126.012 121.223 0.176 0.000 2.319 131 L HA 0.627 4.967 4.340 0.000 0.000 0.267 131 L C -0.485 176.179 176.870 -0.344 0.000 1.011 131 L CA -0.582 54.255 54.840 -0.005 0.000 0.818 131 L CB 1.748 43.826 42.059 0.032 0.000 1.316 131 L HN 0.538 nan 8.230 nan 0.000 0.432 132 L N 0.847 121.651 121.223 -0.699 0.000 2.275 132 L HA 0.567 4.907 4.340 0.000 0.000 0.288 132 L C 0.008 176.798 176.870 -0.135 0.000 1.046 132 L CA 0.444 54.866 54.840 -0.697 0.000 0.805 132 L CB 1.376 42.854 42.059 -0.968 0.000 1.193 132 L HN 0.574 nan 8.230 nan 0.000 0.426 133 S N 5.585 121.342 115.700 0.095 0.000 2.442 133 S HA 0.654 5.124 4.470 0.000 0.000 0.297 133 S C -0.400 174.475 174.600 0.458 0.000 1.131 133 S CA -0.605 57.803 58.200 0.348 0.000 1.092 133 S CB 0.195 63.745 63.200 0.585 0.000 0.998 133 S HN 0.530 nan 8.310 nan 0.000 0.478 134 I N 4.970 125.792 120.570 0.419 0.000 2.339 134 I HA 0.633 4.803 4.170 0.000 0.000 0.290 134 I C 0.957 177.336 176.117 0.437 0.000 0.994 134 I CA -0.043 61.477 61.300 0.365 0.000 1.191 134 I CB 1.183 39.364 38.000 0.302 0.000 1.343 134 I HN 0.959 nan 8.210 nan 0.000 0.458 135 G N 4.211 113.136 108.800 0.207 0.000 2.637 135 G HA2 0.339 4.300 3.960 0.000 0.000 0.211 135 G HA3 0.339 4.300 3.960 0.000 0.000 0.211 135 G C 0.020 174.485 174.900 -0.725 0.000 1.213 135 G CA 0.054 45.183 45.100 0.049 0.000 1.207 135 G HN 1.537 nan 8.290 nan 0.000 0.559 136 G N -1.967 106.350 108.800 -0.805 0.000 2.663 136 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 136 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 136 G C 0.712 175.329 174.900 -0.472 0.000 1.288 136 G CA 0.478 44.868 45.100 -1.183 0.000 0.836 136 G HN 1.951 nan 8.290 nan 0.000 0.584 137 W N 0.411 121.437 121.300 -0.456 0.000 2.333 137 W HA -0.216 4.444 4.660 0.000 0.000 0.316 137 W C 2.510 178.871 176.519 -0.262 0.000 1.215 137 W CA 3.701 60.858 57.345 -0.313 0.000 1.278 137 W CB -0.708 28.599 29.460 -0.254 0.000 1.154 137 W HN 1.054 nan 8.180 nan 0.000 0.486 138 T N -2.135 112.247 114.554 -0.286 0.000 2.951 138 T HA -0.228 4.122 4.350 0.000 0.000 0.268 138 T C 1.339 175.909 174.700 -0.217 0.000 1.073 138 T CA 1.125 63.034 62.100 -0.318 0.000 1.134 138 T CB -0.895 67.813 68.868 -0.265 0.000 0.884 138 T HN 0.097 nan 8.240 nan 0.000 0.479 139 Y N 1.076 121.187 120.300 -0.314 0.000 2.462 139 Y HA 0.505 5.055 4.550 0.000 0.000 0.261 139 Y C 2.692 178.352 175.900 -0.401 0.000 1.146 139 Y CA -1.326 56.572 58.100 -0.337 0.000 1.283 139 Y CB -0.535 37.714 38.460 -0.352 0.000 1.090 139 Y HN 0.195 nan 8.280 nan 0.000 0.526 140 S N 0.862 116.433 115.700 -0.215 0.000 2.419 140 S HA -0.111 4.359 4.470 0.000 0.000 0.235 140 S C -0.614 173.860 174.600 -0.210 0.000 1.019 140 S CA 1.125 59.248 58.200 -0.128 0.000 0.982 140 S CB -0.913 62.185 63.200 -0.170 0.000 0.789 140 S HN 0.338 nan 8.310 nan 0.000 0.490 141 P HA 0.002 nan 4.420 nan 0.000 0.225 141 P C 0.786 177.944 177.300 -0.237 0.000 1.148 141 P CA 0.793 63.765 63.100 -0.213 0.000 0.779 141 P CB -0.072 31.513 31.700 -0.191 0.000 0.780 142 N N -1.881 116.619 118.700 -0.333 0.000 2.463 142 N HA 0.017 4.757 4.740 0.000 0.000 0.181 142 N C 1.254 176.469 175.510 -0.492 0.000 1.078 142 N CA 0.636 53.458 53.050 -0.379 0.000 0.902 142 N CB -0.502 37.742 38.487 -0.406 0.000 0.970 142 N HN 0.188 nan 8.380 nan 0.000 0.451 143 F N 1.881 121.440 119.950 -0.652 0.000 2.084 143 F HA -0.032 4.495 4.527 0.000 0.000 0.296 143 F C 2.485 177.696 175.800 -0.982 0.000 1.111 143 F CA 0.965 58.302 58.000 -1.105 0.000 1.224 143 F CB -0.869 36.722 39.000 -2.349 0.000 0.991 143 F HN -0.016 nan 8.300 nan 0.000 0.471 144 A N 0.898 123.419 122.820 -0.498 0.000 1.869 144 A HA -0.207 4.113 4.320 0.000 0.000 0.218 144 A C 0.018 177.551 177.584 -0.086 0.000 1.203 144 A CA 2.293 54.273 52.037 -0.095 0.000 0.638 144 A CB -2.287 16.768 19.000 0.092 0.000 0.831 144 A HN 0.284 nan 8.150 nan 0.000 0.450 145 P HA -0.120 nan 4.420 nan 0.000 0.216 145 P C 1.632 178.886 177.300 -0.078 0.000 1.153 145 P CA 1.965 65.022 63.100 -0.072 0.000 0.848 145 P CB -0.240 31.413 31.700 -0.078 0.000 0.787 146 A N 0.839 123.584 122.820 -0.126 0.000 1.908 146 A HA -0.057 4.263 4.320 0.000 0.000 0.218 146 A C 2.410 179.961 177.584 -0.055 0.000 1.181 146 A CA 2.233 54.223 52.037 -0.078 0.000 0.627 146 A CB -1.523 17.428 19.000 -0.080 0.000 0.818 146 A HN 0.259 nan 8.150 nan 0.000 0.445 147 A N 0.018 122.775 122.820 -0.105 0.000 2.238 147 A HA 0.196 4.516 4.320 0.000 0.000 0.208 147 A C 2.140 179.744 177.584 0.033 0.000 1.177 147 A CA 1.283 53.296 52.037 -0.041 0.000 0.804 147 A CB -0.690 18.302 19.000 -0.013 0.000 0.823 147 A HN 0.892 nan 8.150 nan 0.000 0.482 148 S N -0.237 115.477 115.700 0.023 0.000 2.481 148 S HA -0.006 4.464 4.470 0.000 0.000 0.231 148 S C 0.975 175.597 174.600 0.036 0.000 0.996 148 S CA 0.986 59.211 58.200 0.041 0.000 0.942 148 S CB -0.770 62.447 63.200 0.029 0.000 0.768 148 S HN 0.780 nan 8.310 nan 0.000 0.520 149 T N -1.956 112.616 114.554 0.029 0.000 2.907 149 T HA 0.487 4.837 4.350 0.000 0.000 0.292 149 T C 0.188 174.910 174.700 0.037 0.000 1.043 149 T CA -0.405 61.713 62.100 0.031 0.000 1.003 149 T CB 1.801 70.683 68.868 0.023 0.000 1.084 149 T HN -0.041 nan 8.240 nan 0.000 0.483 150 D N 1.708 122.131 120.400 0.038 0.000 2.104 150 D HA -0.105 4.535 4.640 0.000 0.000 0.194 150 D C 2.244 178.571 176.300 0.046 0.000 0.994 150 D CA 2.070 56.095 54.000 0.042 0.000 0.830 150 D CB -0.339 40.484 40.800 0.038 0.000 0.959 150 D HN 0.753 nan 8.370 nan 0.000 0.452 151 A N -0.061 122.782 122.820 0.039 0.000 1.902 151 A HA 0.012 4.332 4.320 0.000 0.000 0.217 151 A C 2.386 180.001 177.584 0.052 0.000 1.181 151 A CA 2.041 54.102 52.037 0.040 0.000 0.623 151 A CB -1.355 17.662 19.000 0.028 0.000 0.818 151 A HN 0.376 nan 8.150 nan 0.000 0.443 152 G N -0.629 108.200 108.800 0.049 0.000 2.421 152 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 152 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 152 G C 1.769 176.731 174.900 0.104 0.000 1.171 152 G CA 0.877 46.015 45.100 0.064 0.000 0.775 152 G HN 0.553 nan 8.290 nan 0.000 0.543 153 R N 0.320 120.866 120.500 0.077 0.000 2.081 153 R HA -0.024 4.316 4.340 0.000 0.000 0.235 153 R C 2.627 179.008 176.300 0.135 0.000 1.131 153 R CA 1.420 57.566 56.100 0.078 0.000 0.960 153 R CB -0.207 30.123 30.300 0.049 0.000 0.856 153 R HN 0.311 nan 8.270 nan 0.000 0.436 154 K N -0.060 120.406 120.400 0.110 0.000 2.155 154 K HA -0.086 4.234 4.320 0.000 0.000 0.203 154 K C 1.785 178.459 176.600 0.123 0.000 1.052 154 K CA 1.142 57.495 56.287 0.110 0.000 0.948 154 K CB -0.114 32.432 32.500 0.076 0.000 0.728 154 K HN 0.034 nan 8.250 nan 0.000 0.448 155 N N 0.682 119.453 118.700 0.118 0.000 2.270 155 N HA -0.139 4.601 4.740 0.000 0.000 0.181 155 N C 1.461 177.050 175.510 0.132 0.000 1.016 155 N CA 0.731 53.839 53.050 0.096 0.000 0.870 155 N CB -0.098 38.430 38.487 0.067 0.000 0.979 155 N HN 0.070 nan 8.380 nan 0.000 0.431 156 F N 1.127 121.093 119.950 0.027 0.000 2.069 156 F HA -0.074 4.453 4.527 0.000 0.000 0.298 156 F C 2.167 177.994 175.800 0.044 0.000 1.113 156 F CA 1.742 59.762 58.000 0.034 0.000 1.214 156 F CB -0.825 38.205 39.000 0.050 0.000 0.978 156 F HN 0.100 nan 8.300 nan 0.000 0.474 157 A N 0.140 123.203 122.820 0.406 0.000 1.883 157 A HA -0.267 4.053 4.320 0.000 0.000 0.217 157 A C 2.331 179.981 177.584 0.110 0.000 1.186 157 A CA 2.071 54.265 52.037 0.262 0.000 0.624 157 A CB -0.956 18.170 19.000 0.210 0.000 0.822 157 A HN 0.502 nan 8.150 nan 0.000 0.444 158 K N -0.580 119.872 120.400 0.086 0.000 2.025 158 K HA -0.153 4.167 4.320 0.000 0.000 0.207 158 K C 2.169 178.767 176.600 -0.003 0.000 1.049 158 K CA 2.033 58.345 56.287 0.041 0.000 0.933 158 K CB -0.339 32.187 32.500 0.043 0.000 0.714 158 K HN 0.643 nan 8.250 nan 0.000 0.438 159 T N -1.573 112.968 114.554 -0.022 0.000 2.904 159 T HA 0.032 4.382 4.350 0.000 0.000 0.267 159 T C 2.022 176.667 174.700 -0.091 0.000 1.059 159 T CA 0.853 62.920 62.100 -0.054 0.000 1.137 159 T CB -0.254 68.578 68.868 -0.061 0.000 0.879 159 T HN 0.238 nan 8.240 nan 0.000 0.467 160 A N 1.157 123.892 122.820 -0.141 0.000 1.898 160 A HA 0.118 4.439 4.320 0.000 0.000 0.216 160 A C 2.568 180.095 177.584 -0.095 0.000 1.181 160 A CA 1.358 53.302 52.037 -0.154 0.000 0.620 160 A CB -0.990 17.889 19.000 -0.202 0.000 0.819 160 A HN 0.404 nan 8.150 nan 0.000 0.442 161 V N 0.217 120.079 119.914 -0.086 0.000 2.667 161 V HA -0.184 3.936 4.120 0.000 0.000 0.252 161 V C 2.507 178.475 176.094 -0.210 0.000 1.065 161 V CA 2.248 64.455 62.300 -0.155 0.000 1.083 161 V CB -0.519 31.240 31.823 -0.107 0.000 0.692 161 V HN 0.649 nan 8.190 nan 0.000 0.468 162 K N 0.731 121.057 120.400 -0.122 0.000 2.097 162 K HA -0.080 4.240 4.320 0.000 0.000 0.205 162 K C 1.880 178.423 176.600 -0.095 0.000 1.050 162 K CA 1.565 57.787 56.287 -0.108 0.000 0.938 162 K CB -0.473 31.992 32.500 -0.059 0.000 0.718 162 K HN 0.396 nan 8.250 nan 0.000 0.442 163 L N 0.424 121.618 121.223 -0.049 0.000 2.046 163 L HA -0.144 4.196 4.340 0.000 0.000 0.208 163 L C 2.465 179.360 176.870 0.040 0.000 1.077 163 L CA 1.260 56.117 54.840 0.029 0.000 0.747 163 L CB -0.528 41.581 42.059 0.083 0.000 0.896 163 L HN 0.266 nan 8.230 nan 0.000 0.432 164 L N 0.143 121.369 121.223 0.005 0.000 2.017 164 L HA -0.277 4.063 4.340 0.000 0.000 0.208 164 L C 2.836 179.581 176.870 -0.209 0.000 1.073 164 L CA 1.774 56.606 54.840 -0.013 0.000 0.745 164 L CB -0.340 41.621 42.059 -0.164 0.000 0.894 164 L HN 0.403 nan 8.230 nan 0.000 0.432 165 Q N -1.527 118.069 119.800 -0.340 0.000 2.224 165 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 165 Q C 1.232 177.197 176.000 -0.057 0.000 0.970 165 Q CA 1.646 57.305 55.803 -0.239 0.000 0.865 165 Q CB -0.234 28.261 28.738 -0.404 0.000 0.922 165 Q HN 0.484 nan 8.270 nan 0.000 0.445 166 D N 0.984 121.310 120.400 -0.124 0.000 2.201 166 D HA 0.061 4.701 4.640 0.000 0.000 0.209 166 D C 1.761 177.987 176.300 -0.123 0.000 0.961 166 D CA 0.780 54.726 54.000 -0.089 0.000 0.861 166 D CB 0.192 40.955 40.800 -0.062 0.000 0.997 166 D HN 0.263 nan 8.370 nan 0.000 0.486 167 L N -0.522 120.519 121.223 -0.303 0.000 2.592 167 L HA 0.276 4.616 4.340 0.000 0.000 0.227 167 L C 1.099 177.363 176.870 -1.010 0.000 1.127 167 L CA 0.257 54.732 54.840 -0.608 0.000 0.884 167 L CB 0.132 41.806 42.059 -0.642 0.000 1.065 167 L HN 0.072 nan 8.230 nan 0.000 0.457 168 G N 0.033 108.152 108.800 -1.134 0.000 2.171 168 G HA2 -0.271 3.689 3.960 0.000 0.000 0.238 168 G HA3 -0.271 3.689 3.960 0.000 0.000 0.238 168 G C -0.065 174.291 174.900 -0.907 0.000 1.039 168 G CA -0.443 43.687 45.100 -1.616 0.000 0.759 168 G HN 0.098 nan 8.290 nan 0.000 0.501 169 F N 0.143 119.894 119.950 -0.332 0.000 2.370 169 F HA 0.452 4.979 4.527 0.000 0.000 0.324 169 F C 1.357 177.273 175.800 0.193 0.000 1.116 169 F CA -0.864 57.104 58.000 -0.054 0.000 1.123 169 F CB 0.729 39.688 39.000 -0.068 0.000 1.238 169 F HN 0.006 nan 8.300 nan 0.000 0.536 170 D N 0.312 121.002 120.400 0.484 0.000 2.369 170 D HA 0.292 4.932 4.640 0.000 0.000 0.211 170 D C 0.779 177.382 176.300 0.505 0.000 1.077 170 D CA 0.509 54.847 54.000 0.565 0.000 0.842 170 D CB 0.800 41.832 40.800 0.387 0.000 0.947 170 D HN 0.676 nan 8.370 nan 0.000 0.509 171 G N 0.138 109.121 108.800 0.304 0.000 2.323 171 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 171 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 171 G C -2.064 172.861 174.900 0.041 0.000 1.278 171 G CA -0.846 44.358 45.100 0.172 0.000 0.860 171 G HN 0.035 nan 8.290 nan 0.000 0.504 172 L N 0.083 121.312 121.223 0.010 0.000 2.422 172 L HA 0.641 4.981 4.340 0.000 0.000 0.264 172 L C -1.521 175.354 176.870 0.009 0.000 0.984 172 L CA -0.830 54.005 54.840 -0.009 0.000 0.819 172 L CB 2.575 44.654 42.059 0.032 0.000 1.330 172 L HN 0.656 nan 8.230 nan 0.000 0.410 173 D N 2.170 122.605 120.400 0.058 0.000 2.505 173 D HA 0.564 5.204 4.640 0.000 0.000 0.249 173 D C -1.151 175.290 176.300 0.236 0.000 1.082 173 D CA -0.329 53.735 54.000 0.108 0.000 0.839 173 D CB 1.491 42.383 40.800 0.154 0.000 1.317 173 D HN 0.140 nan 8.370 nan 0.000 0.497 174 I N 3.143 123.857 120.570 0.241 0.000 2.378 174 I HA 0.268 4.438 4.170 0.000 0.000 0.291 174 I C -0.364 175.918 176.117 0.274 0.000 0.992 174 I CA -0.761 60.736 61.300 0.329 0.000 1.154 174 I CB 1.258 39.488 38.000 0.383 0.000 1.315 174 I HN 0.446 nan 8.210 nan 0.000 0.448 175 D N 7.043 127.598 120.400 0.257 0.000 2.434 175 D HA 0.112 4.753 4.640 0.000 0.000 0.275 175 D C -1.207 175.081 176.300 -0.020 0.000 1.172 175 D CA -0.265 53.825 54.000 0.152 0.000 0.916 175 D CB 0.455 41.389 40.800 0.223 0.000 1.041 175 D HN 0.346 nan 8.370 nan 0.000 0.501 176 W N 3.845 124.806 121.300 -0.565 0.000 2.291 176 W HA 0.418 5.078 4.660 0.000 0.000 0.312 176 W C -0.939 175.249 176.519 -0.551 0.000 1.061 176 W CA -1.052 55.719 57.345 -0.957 0.000 1.296 176 W CB 0.484 28.888 29.460 -1.761 0.000 1.223 176 W HN 0.261 nan 8.180 nan 0.000 0.421 177 E N 6.495 126.617 120.200 -0.131 0.000 2.256 177 E HA 0.283 4.634 4.350 0.000 0.000 0.243 177 E C -1.488 174.906 176.600 -0.343 0.000 0.925 177 E CA -0.340 55.565 56.400 -0.826 0.000 0.748 177 E CB 1.104 30.259 29.700 -0.909 0.000 1.206 177 E HN 0.287 nan 8.360 nan 0.000 0.428 178 Y N 0.219 120.594 120.300 0.126 0.000 2.638 178 Y HA 0.299 4.849 4.550 0.000 0.000 0.335 178 Y C -2.470 173.280 175.900 -0.250 0.000 1.155 178 Y CA -2.793 55.262 58.100 -0.075 0.000 1.046 178 Y CB 1.300 39.731 38.460 -0.048 0.000 1.303 178 Y HN 0.283 nan 8.280 nan 0.000 0.460 179 P HA 0.064 nan 4.420 nan 0.000 0.263 179 P C -0.179 177.039 177.300 -0.137 0.000 1.195 179 P CA 0.547 63.308 63.100 -0.565 0.000 0.762 179 P CB 0.580 31.835 31.700 -0.742 0.000 0.799 180 E N 1.937 122.131 120.200 -0.011 0.000 2.340 180 E HA -0.013 4.338 4.350 0.000 0.000 0.194 180 E C 0.396 176.998 176.600 0.003 0.000 0.996 180 E CA 0.421 56.837 56.400 0.027 0.000 0.869 180 E CB 0.004 29.747 29.700 0.072 0.000 0.835 180 E HN 0.573 nan 8.360 nan 0.000 0.493 181 N N -0.972 117.719 118.700 -0.015 0.000 3.039 181 N HA 0.007 4.747 4.740 0.000 0.000 0.257 181 N C -0.217 175.276 175.510 -0.029 0.000 1.497 181 N CA -0.610 52.435 53.050 -0.007 0.000 0.861 181 N CB 0.484 38.982 38.487 0.018 0.000 1.479 181 N HN -0.258 nan 8.380 nan 0.000 0.547 182 D N -1.144 119.260 120.400 0.006 0.000 2.182 182 D HA -0.193 4.447 4.640 0.000 0.000 0.201 182 D C 1.461 177.766 176.300 0.009 0.000 0.986 182 D CA 1.508 55.528 54.000 0.033 0.000 0.847 182 D CB 0.256 41.116 40.800 0.100 0.000 0.942 182 D HN 0.569 nan 8.370 nan 0.000 0.467 183 Q N 0.201 120.016 119.800 0.025 0.000 2.084 183 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 183 Q C 2.049 178.064 176.000 0.026 0.000 0.978 183 Q CA 1.583 57.409 55.803 0.038 0.000 0.844 183 Q CB -0.159 28.608 28.738 0.050 0.000 0.898 183 Q HN 0.420 nan 8.270 nan 0.000 0.426 184 Q N -0.867 118.941 119.800 0.014 0.000 2.079 184 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 184 Q C 2.037 177.937 176.000 -0.167 0.000 0.974 184 Q CA 1.200 57.020 55.803 0.028 0.000 0.840 184 Q CB -0.221 28.552 28.738 0.059 0.000 0.898 184 Q HN 0.503 nan 8.270 nan 0.000 0.430 185 A N 1.473 124.128 122.820 -0.274 0.000 1.902 185 A HA -0.271 4.049 4.320 0.000 0.000 0.217 185 A C 1.784 179.086 177.584 -0.469 0.000 1.181 185 A CA 1.889 53.650 52.037 -0.460 0.000 0.623 185 A CB -0.824 17.772 19.000 -0.673 0.000 0.818 185 A HN 0.467 nan 8.150 nan 0.000 0.443 186 N N -0.086 118.414 118.700 -0.334 0.000 2.120 186 N HA -0.167 4.573 4.740 0.000 0.000 0.188 186 N C 1.107 176.640 175.510 0.039 0.000 1.024 186 N CA 1.838 54.862 53.050 -0.043 0.000 0.852 186 N CB -0.247 38.309 38.487 0.115 0.000 1.003 186 N HN 0.366 nan 8.380 nan 0.000 0.424 187 D N -0.516 119.925 120.400 0.067 0.000 2.178 187 D HA -0.125 4.515 4.640 0.000 0.000 0.202 187 D C 1.452 177.890 176.300 0.229 0.000 0.974 187 D CA 0.472 54.558 54.000 0.142 0.000 0.841 187 D CB -0.393 40.517 40.800 0.183 0.000 0.953 187 D HN 0.276 nan 8.370 nan 0.000 0.478 188 F N 1.641 121.579 119.950 -0.020 0.000 2.102 188 F HA -0.164 4.363 4.527 0.000 0.000 0.298 188 F C 2.187 177.952 175.800 -0.058 0.000 1.105 188 F CA 0.538 58.514 58.000 -0.040 0.000 1.239 188 F CB -0.692 38.084 39.000 -0.374 0.000 0.991 188 F HN -0.204 nan 8.300 nan 0.000 0.474 189 V N 0.815 120.744 119.914 0.024 0.000 2.332 189 V HA -0.318 3.802 4.120 0.000 0.000 0.248 189 V C 2.659 178.762 176.094 0.015 0.000 1.055 189 V CA 1.866 64.136 62.300 -0.050 0.000 1.038 189 V CB -0.832 31.003 31.823 0.019 0.000 0.651 189 V HN 0.305 nan 8.190 nan 0.000 0.450 190 L N -0.841 120.420 121.223 0.065 0.000 2.083 190 L HA -0.178 4.162 4.340 0.000 0.000 0.209 190 L C 2.450 179.357 176.870 0.063 0.000 1.083 190 L CA 1.187 56.066 54.840 0.064 0.000 0.752 190 L CB -0.608 41.494 42.059 0.072 0.000 0.899 190 L HN 0.351 nan 8.230 nan 0.000 0.433 191 L N -0.027 121.249 121.223 0.088 0.000 2.017 191 L HA -0.187 4.153 4.340 0.000 0.000 0.208 191 L C 2.349 179.247 176.870 0.046 0.000 1.073 191 L CA 1.684 56.551 54.840 0.045 0.000 0.745 191 L CB -0.408 41.675 42.059 0.040 0.000 0.894 191 L HN 0.077 nan 8.230 nan 0.000 0.432 192 L N -0.549 120.695 121.223 0.035 0.000 2.042 192 L HA -0.260 4.080 4.340 0.000 0.000 0.210 192 L C 2.652 179.526 176.870 0.008 0.000 1.076 192 L CA 1.610 56.437 54.840 -0.022 0.000 0.749 192 L CB -0.687 41.264 42.059 -0.180 0.000 0.893 192 L HN 0.281 nan 8.230 nan 0.000 0.432 193 K N -0.331 120.076 120.400 0.012 0.000 2.063 193 K HA -0.229 4.091 4.320 0.000 0.000 0.208 193 K C 2.100 178.734 176.600 0.056 0.000 1.048 193 K CA 1.407 57.713 56.287 0.032 0.000 0.928 193 K CB -0.120 32.401 32.500 0.034 0.000 0.713 193 K HN 0.094 nan 8.250 nan 0.000 0.442 194 E N 0.755 120.995 120.200 0.066 0.000 2.085 194 E HA -0.137 4.213 4.350 0.000 0.000 0.194 194 E C 1.884 178.551 176.600 0.111 0.000 0.994 194 E CA 0.880 57.333 56.400 0.087 0.000 0.801 194 E CB -0.107 29.649 29.700 0.092 0.000 0.743 194 E HN 0.021 nan 8.360 nan 0.000 0.453 195 V N 0.318 120.308 119.914 0.127 0.000 2.307 195 V HA -0.212 3.908 4.120 0.000 0.000 0.245 195 V C 2.409 178.570 176.094 0.112 0.000 1.045 195 V CA 1.832 64.222 62.300 0.151 0.000 1.024 195 V CB -0.500 31.438 31.823 0.192 0.000 0.651 195 V HN 0.155 nan 8.190 nan 0.000 0.449 196 R N 0.848 121.401 120.500 0.088 0.000 2.096 196 R HA -0.173 4.168 4.340 0.000 0.000 0.240 196 R C 2.299 178.661 176.300 0.103 0.000 1.139 196 R CA 2.603 58.755 56.100 0.086 0.000 0.952 196 R CB -1.326 29.014 30.300 0.067 0.000 0.854 196 R HN 0.528 nan 8.270 nan 0.000 0.436 197 T N 0.178 114.788 114.554 0.094 0.000 2.708 197 T HA -0.123 4.227 4.350 0.000 0.000 0.266 197 T C 1.779 176.544 174.700 0.109 0.000 1.037 197 T CA 1.599 63.755 62.100 0.094 0.000 1.146 197 T CB -0.541 68.375 68.868 0.080 0.000 0.865 197 T HN 0.451 nan 8.240 nan 0.000 0.435 198 A N 0.979 123.866 122.820 0.112 0.000 1.930 198 A HA 0.071 4.391 4.320 0.000 0.000 0.217 198 A C 2.301 179.977 177.584 0.153 0.000 1.175 198 A CA 1.034 53.143 52.037 0.120 0.000 0.627 198 A CB -0.761 18.302 19.000 0.105 0.000 0.815 198 A HN 0.469 nan 8.150 nan 0.000 0.443 199 L N -0.532 120.781 121.223 0.151 0.000 2.056 199 L HA -0.173 4.167 4.340 0.000 0.000 0.207 199 L C 1.989 179.031 176.870 0.287 0.000 1.078 199 L CA 1.362 56.325 54.840 0.205 0.000 0.749 199 L CB -0.577 41.587 42.059 0.176 0.000 0.901 199 L HN 0.296 nan 8.230 nan 0.000 0.433 200 D N -0.922 119.602 120.400 0.206 0.000 2.144 200 D HA -0.166 4.474 4.640 0.000 0.000 0.200 200 D C 2.355 178.748 176.300 0.155 0.000 0.978 200 D CA 1.445 55.555 54.000 0.183 0.000 0.833 200 D CB -0.004 40.880 40.800 0.140 0.000 0.961 200 D HN 0.137 nan 8.370 nan 0.000 0.470 201 S N -0.541 115.245 115.700 0.145 0.000 2.355 201 S HA -0.208 4.262 4.470 0.000 0.000 0.222 201 S C 2.086 176.756 174.600 0.116 0.000 1.031 201 S CA 0.726 58.993 58.200 0.112 0.000 0.993 201 S CB -0.448 62.815 63.200 0.105 0.000 0.859 201 S HN 0.314 nan 8.310 nan 0.000 0.453 202 Y N 1.884 122.231 120.300 0.078 0.000 2.128 202 Y HA -0.070 4.480 4.550 0.000 0.000 0.284 202 Y C 2.767 178.741 175.900 0.123 0.000 1.154 202 Y CA 2.019 60.160 58.100 0.067 0.000 1.149 202 Y CB -1.103 37.367 38.460 0.016 0.000 0.976 202 Y HN 0.367 nan 8.280 nan 0.000 0.505 203 S N 0.040 115.792 115.700 0.087 0.000 2.368 203 S HA -0.192 4.278 4.470 0.000 0.000 0.225 203 S C 2.278 176.839 174.600 -0.065 0.000 1.030 203 S CA 1.302 59.546 58.200 0.075 0.000 0.999 203 S CB -0.907 62.460 63.200 0.279 0.000 0.844 203 S HN 0.666 nan 8.310 nan 0.000 0.459 204 A N 0.998 123.806 122.820 -0.019 0.000 1.940 204 A HA 0.163 4.483 4.320 0.000 0.000 0.219 204 A C 2.382 179.925 177.584 -0.069 0.000 1.176 204 A CA 1.941 53.961 52.037 -0.028 0.000 0.631 204 A CB -1.157 17.846 19.000 0.006 0.000 0.814 204 A HN 0.763 nan 8.150 nan 0.000 0.446 205 A N -1.099 121.656 122.820 -0.108 0.000 1.984 205 A HA 0.028 4.348 4.320 0.000 0.000 0.214 205 A C 1.683 179.157 177.584 -0.183 0.000 1.173 205 A CA 1.227 53.194 52.037 -0.118 0.000 0.673 205 A CB -0.102 18.847 19.000 -0.085 0.000 0.830 205 A HN 0.523 nan 8.150 nan 0.000 0.453 206 N N -1.483 117.003 118.700 -0.356 0.000 2.166 206 N HA 0.253 4.993 4.740 0.000 0.000 0.213 206 N C 0.486 175.817 175.510 -0.299 0.000 1.222 206 N CA 0.861 53.686 53.050 -0.377 0.000 0.900 206 N CB 1.099 39.238 38.487 -0.579 0.000 1.055 206 N HN 0.371 nan 8.380 nan 0.000 0.515 207 A N -0.030 122.646 122.820 -0.239 0.000 2.605 207 A HA 0.533 4.853 4.320 0.000 0.000 0.292 207 A C 1.115 178.642 177.584 -0.095 0.000 1.055 207 A CA 0.157 52.129 52.037 -0.108 0.000 0.969 207 A CB -0.173 18.865 19.000 0.062 0.000 1.236 207 A HN 0.091 nan 8.150 nan 0.000 0.534 208 G N -0.603 108.144 108.800 -0.089 0.000 2.321 208 G HA2 0.097 4.057 3.960 0.000 0.000 0.287 208 G HA3 0.097 4.057 3.960 0.000 0.000 0.287 208 G C 1.564 176.428 174.900 -0.059 0.000 1.018 208 G CA 1.169 46.229 45.100 -0.066 0.000 0.855 208 G HN 2.221 nan 8.290 nan 0.000 0.507 209 G N -1.724 107.044 108.800 -0.055 0.000 2.176 209 G HA2 -0.115 3.845 3.960 0.000 0.000 0.253 209 G HA3 -0.115 3.845 3.960 0.000 0.000 0.253 209 G C 0.451 175.306 174.900 -0.075 0.000 0.979 209 G CA 1.095 46.173 45.100 -0.036 0.000 0.641 209 G HN 1.933 nan 8.290 nan 0.000 0.530 210 Q N 0.545 120.245 119.800 -0.167 0.000 2.304 210 Q HA 0.246 4.586 4.340 0.000 0.000 0.315 210 Q C 0.269 176.021 176.000 -0.413 0.000 1.075 210 Q CA 0.341 55.952 55.803 -0.321 0.000 0.988 210 Q CB 0.099 28.530 28.738 -0.511 0.000 1.146 210 Q HN 0.631 nan 8.270 nan 0.000 0.383 211 H N 4.592 123.462 119.070 -0.334 0.000 2.846 211 H HA 0.272 4.828 4.556 0.000 0.000 0.278 211 H C -1.169 174.012 175.328 -0.245 0.000 1.117 211 H CA -0.348 55.577 56.048 -0.204 0.000 1.406 211 H CB -0.185 29.537 29.762 -0.066 0.000 1.445 211 H HN 0.476 nan 8.280 nan 0.000 0.469 212 F N 4.776 124.555 119.950 -0.286 0.000 2.384 212 F HA 0.224 4.751 4.527 0.000 0.000 0.338 212 F C 0.120 175.679 175.800 -0.401 0.000 1.103 212 F CA -0.608 57.283 58.000 -0.183 0.000 1.157 212 F CB 0.642 39.641 39.000 -0.002 0.000 1.167 212 F HN 0.386 nan 8.300 nan 0.000 0.529 213 L N 3.427 124.667 121.223 0.028 0.000 2.399 213 L HA 0.491 4.832 4.340 0.000 0.000 0.266 213 L C -0.796 176.053 176.870 -0.036 0.000 1.114 213 L CA -0.825 53.999 54.840 -0.026 0.000 0.804 213 L CB 1.158 43.270 42.059 0.088 0.000 1.146 213 L HN 0.425 nan 8.230 nan 0.000 0.451 214 L N 2.106 123.272 121.223 -0.095 0.000 2.441 214 L HA 0.632 4.972 4.340 0.000 0.000 0.270 214 L C -0.276 176.437 176.870 -0.261 0.000 0.973 214 L CA 0.187 54.960 54.840 -0.112 0.000 0.842 214 L CB 1.817 43.844 42.059 -0.052 0.000 1.239 214 L HN 0.772 nan 8.230 nan 0.000 0.406 215 T N 1.799 116.169 114.554 -0.306 0.000 2.864 215 T HA 0.914 5.264 4.350 0.000 0.000 0.289 215 T C -0.521 174.027 174.700 -0.253 0.000 1.082 215 T CA -0.211 61.613 62.100 -0.460 0.000 1.009 215 T CB 1.656 70.068 68.868 -0.760 0.000 1.234 215 T HN 0.997 nan 8.240 nan 0.000 0.526 216 V N -2.375 117.392 119.914 -0.245 0.000 3.078 216 V HA 0.969 5.089 4.120 0.000 0.000 0.311 216 V C -0.366 175.801 176.094 0.122 0.000 1.138 216 V CA -1.393 60.880 62.300 -0.045 0.000 1.007 216 V CB 1.240 32.960 31.823 -0.172 0.000 1.045 216 V HN 1.499 nan 8.190 nan 0.000 0.432 217 A N 2.432 125.393 122.820 0.235 0.000 2.260 217 A HA 0.872 5.193 4.320 0.000 0.000 0.308 217 A C 0.317 178.069 177.584 0.280 0.000 1.254 217 A CA 0.162 52.365 52.037 0.278 0.000 0.874 217 A CB 0.432 19.591 19.000 0.264 0.000 1.153 217 A HN 1.887 nan 8.150 nan 0.000 0.527 218 S N 2.924 118.816 115.700 0.321 0.000 2.607 218 S HA 0.850 5.321 4.470 0.000 0.000 0.303 218 S C -2.988 171.824 174.600 0.354 0.000 1.086 218 S CA -1.615 56.839 58.200 0.422 0.000 0.995 218 S CB 1.925 65.524 63.200 0.666 0.000 1.084 218 S HN 0.529 nan 8.310 nan 0.000 0.507 219 P HA 0.335 nan 4.420 nan 0.000 0.274 219 P C -0.077 177.325 177.300 0.169 0.000 1.231 219 P CA -0.431 62.776 63.100 0.178 0.000 0.790 219 P CB 1.307 32.916 31.700 -0.152 0.000 0.951 220 A N 2.302 125.161 122.820 0.065 0.000 2.288 220 A HA 0.338 4.658 4.320 0.000 0.000 0.216 220 A C 1.302 178.880 177.584 -0.009 0.000 1.199 220 A CA 0.331 52.431 52.037 0.105 0.000 0.891 220 A CB -0.577 18.541 19.000 0.195 0.000 0.923 220 A HN 0.619 nan 8.150 nan 0.000 0.500 221 G N 1.088 109.809 108.800 -0.131 0.000 2.354 221 G HA2 0.398 4.358 3.960 0.000 0.000 0.266 221 G HA3 0.398 4.358 3.960 0.000 0.000 0.266 221 G C -1.372 173.501 174.900 -0.045 0.000 1.242 221 G CA -0.705 44.318 45.100 -0.127 0.000 0.923 221 G HN 0.083 nan 8.290 nan 0.000 0.476 222 P HA -0.163 nan 4.420 nan 0.000 0.216 222 P C 1.310 178.579 177.300 -0.052 0.000 1.157 222 P CA 1.164 64.255 63.100 -0.015 0.000 0.880 222 P CB 0.325 32.030 31.700 0.008 0.000 0.791 223 D N -1.098 119.286 120.400 -0.026 0.000 2.219 223 D HA -0.119 4.521 4.640 0.000 0.000 0.205 223 D C 1.748 177.992 176.300 -0.093 0.000 0.970 223 D CA 0.987 54.959 54.000 -0.046 0.000 0.851 223 D CB -0.209 40.583 40.800 -0.013 0.000 0.943 223 D HN 0.202 nan 8.370 nan 0.000 0.488 224 K N 0.591 120.897 120.400 -0.157 0.000 2.116 224 K HA 0.059 4.379 4.320 0.000 0.000 0.203 224 K C 2.365 178.860 176.600 -0.175 0.000 1.052 224 K CA 0.135 56.283 56.287 -0.231 0.000 0.952 224 K CB -0.217 31.971 32.500 -0.519 0.000 0.729 224 K HN 0.260 nan 8.250 nan 0.000 0.446 225 I N 1.456 121.919 120.570 -0.179 0.000 2.226 225 I HA -0.280 3.890 4.170 0.000 0.000 0.245 225 I C 2.065 178.064 176.117 -0.196 0.000 1.100 225 I CA 1.371 62.532 61.300 -0.232 0.000 1.374 225 I CB -0.259 37.539 38.000 -0.337 0.000 1.057 225 I HN 0.134 nan 8.210 nan 0.000 0.413 226 K N 0.311 120.625 120.400 -0.143 0.000 2.280 226 K HA -0.107 4.213 4.320 0.000 0.000 0.202 226 K C 1.959 178.524 176.600 -0.059 0.000 1.047 226 K CA 0.950 57.178 56.287 -0.098 0.000 0.942 226 K CB -0.084 32.372 32.500 -0.073 0.000 0.739 226 K HN 0.195 nan 8.250 nan 0.000 0.457 227 V N 1.816 121.690 119.914 -0.066 0.000 2.548 227 V HA -0.104 4.016 4.120 0.000 0.000 0.249 227 V C 1.215 177.286 176.094 -0.038 0.000 1.055 227 V CA 0.866 63.138 62.300 -0.047 0.000 1.065 227 V CB -0.407 31.371 31.823 -0.075 0.000 0.681 227 V HN 0.204 nan 8.190 nan 0.000 0.462 228 L N 0.214 121.408 121.223 -0.048 0.000 2.461 228 L HA 0.160 4.500 4.340 0.000 0.000 0.272 228 L C 0.331 177.269 176.870 0.114 0.000 1.197 228 L CA 0.124 54.952 54.840 -0.020 0.000 0.836 228 L CB -0.135 41.943 42.059 0.032 0.000 1.105 228 L HN 0.305 nan 8.230 nan 0.000 0.477 229 H N 3.647 122.712 119.070 -0.009 0.000 2.882 229 H HA 0.154 4.710 4.556 0.000 0.000 0.258 229 H C 0.846 176.198 175.328 0.040 0.000 1.579 229 H CA -0.599 55.447 56.048 -0.004 0.000 1.340 229 H CB 0.554 30.310 29.762 -0.009 0.000 1.645 229 H HN 0.581 nan 8.280 nan 0.000 0.541 230 L N 1.291 122.603 121.223 0.147 0.000 1.971 230 L HA -0.270 4.070 4.340 0.000 0.000 0.215 230 L C 2.330 179.329 176.870 0.216 0.000 1.072 230 L CA 1.622 56.559 54.840 0.163 0.000 0.758 230 L CB -0.312 41.712 42.059 -0.059 0.000 0.889 230 L HN 0.501 nan 8.230 nan 0.000 0.433 231 K N -0.247 120.220 120.400 0.112 0.000 2.057 231 K HA -0.181 4.139 4.320 0.000 0.000 0.207 231 K C 1.784 178.452 176.600 0.113 0.000 1.049 231 K CA 1.641 57.991 56.287 0.105 0.000 0.931 231 K CB -0.214 32.313 32.500 0.045 0.000 0.714 231 K HN 0.290 nan 8.250 nan 0.000 0.440 232 D N 0.497 120.955 120.400 0.096 0.000 2.178 232 D HA -0.122 4.518 4.640 0.000 0.000 0.201 232 D C 1.840 178.168 176.300 0.047 0.000 0.980 232 D CA 1.165 55.208 54.000 0.071 0.000 0.842 232 D CB -0.005 40.847 40.800 0.087 0.000 0.948 232 D HN 0.204 nan 8.370 nan 0.000 0.472 233 M N 0.043 119.684 119.600 0.068 0.000 2.099 233 M HA -0.140 4.340 4.480 0.000 0.000 0.262 233 M C 1.856 178.138 176.300 -0.029 0.000 1.067 233 M CA 1.184 56.440 55.300 -0.073 0.000 1.124 233 M CB -0.142 32.405 32.600 -0.089 0.000 1.353 233 M HN -0.152 nan 8.290 nan 0.000 0.410 234 D N 0.184 120.741 120.400 0.260 0.000 2.158 234 D HA -0.244 4.396 4.640 0.000 0.000 0.197 234 D C 1.964 178.341 176.300 0.128 0.000 0.995 234 D CA 1.304 55.494 54.000 0.317 0.000 0.846 234 D CB -0.046 41.019 40.800 0.441 0.000 0.941 234 D HN 0.338 nan 8.370 nan 0.000 0.456 235 Q N -0.912 118.939 119.800 0.086 0.000 2.297 235 Q HA -0.173 4.168 4.340 0.000 0.000 0.208 235 Q C 1.199 177.215 176.000 0.026 0.000 0.981 235 Q CA 1.018 56.853 55.803 0.054 0.000 0.876 235 Q CB 0.163 28.927 28.738 0.043 0.000 0.921 235 Q HN 0.323 nan 8.270 nan 0.000 0.446 236 Q N -0.641 119.148 119.800 -0.019 0.000 2.319 236 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 236 Q C 0.002 175.958 176.000 -0.072 0.000 0.884 236 Q CA 0.198 55.977 55.803 -0.039 0.000 0.938 236 Q CB 0.786 29.478 28.738 -0.077 0.000 1.098 236 Q HN 0.316 nan 8.270 nan 0.000 0.517 237 L N 0.371 121.527 121.223 -0.111 0.000 2.334 237 L HA 0.328 4.668 4.340 0.000 0.000 0.272 237 L C 0.929 177.769 176.870 -0.051 0.000 1.020 237 L CA -0.541 54.188 54.840 -0.186 0.000 0.812 237 L CB 1.225 43.002 42.059 -0.470 0.000 1.264 237 L HN -0.142 nan 8.230 nan 0.000 0.439 238 D N 0.885 121.239 120.400 -0.077 0.000 2.262 238 D HA 0.107 4.747 4.640 0.000 0.000 0.212 238 D C -0.338 176.118 176.300 0.260 0.000 0.964 238 D CA 1.285 55.347 54.000 0.104 0.000 0.875 238 D CB 0.694 41.574 40.800 0.134 0.000 0.996 238 D HN 0.332 nan 8.370 nan 0.000 0.497 239 F N -2.238 117.714 119.950 0.003 0.000 2.770 239 F HA 0.482 5.009 4.527 0.000 0.000 0.313 239 F C -2.231 173.587 175.800 0.030 0.000 1.154 239 F CA -1.691 56.362 58.000 0.089 0.000 0.923 239 F CB 0.412 39.445 39.000 0.056 0.000 1.301 239 F HN -0.344 nan 8.300 nan 0.000 0.449 240 W N 1.636 123.073 121.300 0.229 0.000 2.475 240 W HA 0.533 5.193 4.660 0.000 0.000 0.317 240 W C -0.659 175.955 176.519 0.158 0.000 1.046 240 W CA -0.706 56.703 57.345 0.106 0.000 1.215 240 W CB 1.477 30.931 29.460 -0.011 0.000 1.335 240 W HN 0.319 nan 8.180 nan 0.000 0.471 241 N N 3.901 122.825 118.700 0.374 0.000 2.645 241 N HA 0.137 4.878 4.740 0.000 0.000 0.233 241 N C -0.913 174.731 175.510 0.224 0.000 1.058 241 N CA -0.465 52.781 53.050 0.326 0.000 0.942 241 N CB 0.953 39.697 38.487 0.427 0.000 1.210 241 N HN 0.354 nan 8.380 nan 0.000 0.512 242 L N 2.563 123.846 121.223 0.099 0.000 2.433 242 L HA 0.189 4.529 4.340 0.000 0.000 0.275 242 L C 0.454 177.267 176.870 -0.095 0.000 1.128 242 L CA 0.337 55.166 54.840 -0.018 0.000 0.875 242 L CB 0.228 42.196 42.059 -0.151 0.000 1.171 242 L HN 0.385 nan 8.230 nan 0.000 0.463 243 M N 6.492 125.995 119.600 -0.161 0.000 3.213 243 M HA 0.225 4.705 4.480 0.000 0.000 0.275 243 M C 0.710 176.555 176.300 -0.758 0.000 1.424 243 M CA -0.072 54.852 55.300 -0.627 0.000 1.561 243 M CB 0.118 32.476 32.600 -0.404 0.000 1.109 243 M HN 0.794 nan 8.290 nan 0.000 0.552 244 A N 3.395 125.844 122.820 -0.618 0.000 3.074 244 A HA 0.377 4.697 4.320 0.000 0.000 0.251 244 A C -0.633 176.596 177.584 -0.591 0.000 1.695 244 A CA -0.129 51.719 52.037 -0.315 0.000 1.343 244 A CB -0.965 17.989 19.000 -0.077 0.000 1.078 244 A HN 0.755 nan 8.150 nan 0.000 0.644 245 Y N -4.551 115.457 120.300 -0.488 0.000 2.914 245 Y HA 0.517 5.067 4.550 0.000 0.000 0.327 245 Y C -0.253 175.437 175.900 -0.351 0.000 1.440 245 Y CA -1.689 56.038 58.100 -0.622 0.000 1.086 245 Y CB 0.081 38.379 38.460 -0.271 0.000 1.544 245 Y HN 0.163 nan 8.280 nan 0.000 0.442 246 D N -0.845 119.690 120.400 0.225 0.000 2.945 246 D HA -0.204 4.436 4.640 0.000 0.000 0.225 246 D C 0.340 176.868 176.300 0.381 0.000 1.158 246 D CA 1.126 55.330 54.000 0.340 0.000 0.805 246 D CB -1.327 39.644 40.800 0.286 0.000 1.098 246 D HN 0.624 nan 8.370 nan 0.000 0.426 247 Y N -0.697 119.740 120.300 0.229 0.000 2.509 247 Y HA 0.315 4.865 4.550 0.000 0.000 0.293 247 Y C 1.633 177.776 175.900 0.405 0.000 1.133 247 Y CA 0.639 58.854 58.100 0.191 0.000 1.283 247 Y CB 0.174 38.788 38.460 0.257 0.000 1.001 247 Y HN 0.251 nan 8.280 nan 0.000 0.555 248 A N -1.429 121.698 122.820 0.513 0.000 2.574 248 A HA 0.800 5.120 4.320 0.000 0.000 0.297 248 A C 0.085 177.690 177.584 0.035 0.000 1.062 248 A CA 0.047 52.269 52.037 0.308 0.000 0.686 248 A CB 1.156 20.299 19.000 0.239 0.000 1.285 248 A HN 0.260 nan 8.150 nan 0.000 0.403 249 G N -0.659 107.806 108.800 -0.558 0.000 2.435 249 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 249 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 249 G C 0.876 175.279 174.900 -0.828 0.000 1.240 249 G CA 0.809 45.373 45.100 -0.894 0.000 0.872 249 G HN 1.824 nan 8.290 nan 0.000 0.480 250 S N -0.482 114.856 115.700 -0.603 0.000 2.440 250 S HA -0.102 4.368 4.470 0.000 0.000 0.238 250 S C 1.922 176.527 174.600 0.009 0.000 1.010 250 S CA 2.273 60.395 58.200 -0.129 0.000 0.972 250 S CB -0.630 62.561 63.200 -0.015 0.000 0.774 250 S HN 1.135 nan 8.310 nan 0.000 0.501 251 F N 1.428 121.477 119.950 0.164 0.000 2.797 251 F HA 0.525 5.052 4.527 0.000 0.000 0.302 251 F C 0.478 176.401 175.800 0.205 0.000 1.130 251 F CA -1.077 57.015 58.000 0.154 0.000 1.387 251 F CB -0.884 38.167 39.000 0.085 0.000 1.107 251 F HN -0.033 nan 8.300 nan 0.000 0.577 252 S N 0.031 115.766 115.700 0.058 0.000 2.617 252 S HA 0.260 4.731 4.470 0.000 0.000 0.283 252 S C 1.071 175.844 174.600 0.289 0.000 1.189 252 S CA -0.426 57.899 58.200 0.209 0.000 1.036 252 S CB 1.766 65.031 63.200 0.108 0.000 1.014 252 S HN 0.211 nan 8.310 nan 0.000 0.522 253 S N 0.803 116.629 115.700 0.211 0.000 2.406 253 S HA 0.150 4.620 4.470 0.000 0.000 0.228 253 S C 0.466 175.177 174.600 0.186 0.000 1.020 253 S CA 0.743 59.034 58.200 0.151 0.000 0.965 253 S CB -0.238 63.013 63.200 0.085 0.000 0.798 253 S HN 0.462 nan 8.310 nan 0.000 0.488 254 L N 0.484 121.813 121.223 0.178 0.000 2.327 254 L HA 0.449 4.790 4.340 0.000 0.000 0.258 254 L C 0.117 176.896 176.870 -0.151 0.000 1.024 254 L CA -0.954 53.953 54.840 0.111 0.000 0.825 254 L CB 1.780 43.822 42.059 -0.027 0.000 1.386 254 L HN 0.045 nan 8.230 nan 0.000 0.417 255 S N -0.379 115.062 115.700 -0.430 0.000 2.579 255 S HA 0.733 5.203 4.470 0.000 0.000 0.275 255 S C -0.059 173.946 174.600 -0.992 0.000 1.345 255 S CA 0.137 57.526 58.200 -1.352 0.000 1.031 255 S CB 1.313 63.886 63.200 -1.044 0.000 0.892 255 S HN 0.932 nan 8.310 nan 0.000 0.529 256 G N 0.604 108.697 108.800 -1.179 0.000 2.495 256 G HA2 0.432 4.393 3.960 0.000 0.000 0.294 256 G HA3 0.432 4.393 3.960 0.000 0.000 0.294 256 G C -1.701 172.931 174.900 -0.447 0.000 1.397 256 G CA -0.957 43.756 45.100 -0.644 0.000 0.790 256 G HN 0.785 nan 8.290 nan 0.000 0.486 257 H N 0.372 119.417 119.070 -0.042 0.000 2.610 257 H HA 0.199 4.755 4.556 0.000 0.000 0.336 257 H C 0.911 176.348 175.328 0.182 0.000 1.087 257 H CA 0.460 56.543 56.048 0.059 0.000 1.405 257 H CB 1.979 31.772 29.762 0.052 0.000 1.460 257 H HN 0.715 nan 8.280 nan 0.000 0.538 258 Q N 1.508 121.469 119.800 0.267 0.000 2.356 258 Q HA 0.327 4.667 4.340 0.000 0.000 0.205 258 Q C 0.473 176.420 176.000 -0.088 0.000 0.901 258 Q CA 0.540 56.466 55.803 0.204 0.000 0.938 258 Q CB 0.894 29.742 28.738 0.185 0.000 1.081 258 Q HN 0.512 nan 8.270 nan 0.000 0.517 259 A N 1.463 124.258 122.820 -0.041 0.000 2.515 259 A HA 0.144 4.464 4.320 0.000 0.000 0.253 259 A C -0.620 176.960 177.584 -0.007 0.000 0.863 259 A CA -0.731 51.142 52.037 -0.274 0.000 1.124 259 A CB -0.270 18.633 19.000 -0.162 0.000 1.214 259 A HN 0.446 nan 8.150 nan 0.000 0.470 260 N N 0.335 119.146 118.700 0.184 0.000 2.441 260 N HA 0.122 4.862 4.740 0.000 0.000 0.251 260 N C 0.827 176.373 175.510 0.061 0.000 1.242 260 N CA 0.142 53.245 53.050 0.087 0.000 0.898 260 N CB 1.485 40.028 38.487 0.094 0.000 1.100 260 N HN -0.064 nan 8.380 nan 0.000 0.443 261 V N 0.894 120.695 119.914 -0.188 0.000 2.535 261 V HA -0.045 4.075 4.120 0.000 0.000 0.246 261 V C -0.161 175.632 176.094 -0.502 0.000 1.045 261 V CA 1.273 63.274 62.300 -0.499 0.000 1.058 261 V CB -0.720 30.475 31.823 -1.046 0.000 0.689 261 V HN 0.599 nan 8.190 nan 0.000 0.461 262 Y N -0.615 119.638 120.300 -0.079 0.000 2.562 262 Y HA 0.379 4.930 4.550 0.000 0.000 0.343 262 Y C 0.371 176.257 175.900 -0.023 0.000 1.025 262 Y CA -1.810 56.262 58.100 -0.047 0.000 1.082 262 Y CB 0.602 39.028 38.460 -0.057 0.000 1.264 262 Y HN -0.044 nan 8.280 nan 0.000 0.478 263 N N 1.478 120.278 118.700 0.168 0.000 2.492 263 N HA -0.077 4.663 4.740 0.000 0.000 0.260 263 N C -1.170 174.377 175.510 0.062 0.000 1.215 263 N CA 0.041 53.138 53.050 0.078 0.000 0.923 263 N CB 0.686 39.194 38.487 0.035 0.000 1.092 263 N HN 0.712 nan 8.380 nan 0.000 0.448 264 D N 1.912 122.338 120.400 0.043 0.000 2.428 264 D HA 0.062 4.703 4.640 0.000 0.000 0.221 264 D C 1.270 177.573 176.300 0.005 0.000 1.123 264 D CA -0.350 53.665 54.000 0.025 0.000 0.869 264 D CB 0.800 41.624 40.800 0.040 0.000 1.032 264 D HN 0.647 nan 8.370 nan 0.000 0.506 265 T N -0.138 114.411 114.554 -0.008 0.000 2.929 265 T HA -0.187 4.163 4.350 0.000 0.000 0.271 265 T C 1.704 176.393 174.700 -0.018 0.000 1.085 265 T CA 1.333 63.422 62.100 -0.017 0.000 1.125 265 T CB -0.156 68.697 68.868 -0.025 0.000 0.874 265 T HN 0.270 nan 8.240 nan 0.000 0.494 266 S N 0.772 116.463 115.700 -0.014 0.000 2.527 266 S HA 0.113 4.583 4.470 0.000 0.000 0.222 266 S C 0.873 175.462 174.600 -0.019 0.000 0.985 266 S CA 0.126 58.317 58.200 -0.016 0.000 0.921 266 S CB -0.322 62.871 63.200 -0.012 0.000 0.772 266 S HN 0.519 nan 8.310 nan 0.000 0.529 267 N N 0.879 119.569 118.700 -0.016 0.000 2.805 267 N HA 0.251 4.992 4.740 0.000 0.000 0.216 267 N C -2.512 172.985 175.510 -0.022 0.000 1.447 267 N CA -1.397 51.637 53.050 -0.027 0.000 0.785 267 N CB 1.190 39.659 38.487 -0.031 0.000 1.458 267 N HN -0.005 nan 8.380 nan 0.000 0.547 268 P HA -0.115 nan 4.420 nan 0.000 0.219 268 P C 1.466 178.739 177.300 -0.045 0.000 1.146 268 P CA 0.660 63.742 63.100 -0.030 0.000 0.808 268 P CB 0.634 32.311 31.700 -0.038 0.000 0.779 269 L N 0.360 121.548 121.223 -0.058 0.000 2.265 269 L HA -0.104 4.236 4.340 0.000 0.000 0.215 269 L C 2.581 179.393 176.870 -0.096 0.000 1.117 269 L CA 1.781 56.577 54.840 -0.073 0.000 0.782 269 L CB -0.874 41.140 42.059 -0.075 0.000 0.914 269 L HN 0.148 nan 8.230 nan 0.000 0.441 270 S N -2.155 113.486 115.700 -0.099 0.000 2.528 270 S HA -0.030 4.440 4.470 0.000 0.000 0.219 270 S C 1.089 175.673 174.600 -0.027 0.000 0.985 270 S CA 0.346 58.446 58.200 -0.165 0.000 0.914 270 S CB -0.333 62.737 63.200 -0.217 0.000 0.776 270 S HN 0.425 nan 8.310 nan 0.000 0.526 271 T N -0.179 114.398 114.554 0.039 0.000 3.390 271 T HA 0.453 4.803 4.350 0.000 0.000 0.351 271 T C -1.967 172.735 174.700 0.004 0.000 1.759 271 T CA -1.536 60.623 62.100 0.099 0.000 1.561 271 T CB 1.254 70.192 68.868 0.117 0.000 1.011 271 T HN 0.034 nan 8.240 nan 0.000 0.689 272 P HA 0.063 nan 4.420 nan 0.000 0.222 272 P C -0.319 176.624 177.300 -0.595 0.000 1.147 272 P CA 0.558 63.519 63.100 -0.232 0.000 0.790 272 P CB -0.012 31.631 31.700 -0.095 0.000 0.780 273 F N -0.163 119.711 119.950 -0.127 0.000 2.664 273 F HA 0.428 4.955 4.527 0.000 0.000 0.317 273 F C 0.096 175.665 175.800 -0.385 0.000 1.108 273 F CA -0.890 56.889 58.000 -0.368 0.000 0.957 273 F CB 1.345 39.880 39.000 -0.775 0.000 1.365 273 F HN -0.177 nan 8.300 nan 0.000 0.475 274 N N -2.727 115.836 118.700 -0.229 0.000 2.504 274 N HA 0.324 5.064 4.740 0.000 0.000 0.268 274 N C -0.722 174.755 175.510 -0.054 0.000 1.184 274 N CA -0.699 52.309 53.050 -0.071 0.000 0.875 274 N CB 1.633 40.130 38.487 0.018 0.000 1.630 274 N HN 0.367 nan 8.380 nan 0.000 0.486 275 T N -0.156 114.451 114.554 0.088 0.000 2.867 275 T HA -0.187 4.163 4.350 0.000 0.000 0.268 275 T C 1.438 176.190 174.700 0.086 0.000 1.057 275 T CA 1.670 63.843 62.100 0.121 0.000 1.136 275 T CB -0.278 68.648 68.868 0.096 0.000 0.874 275 T HN 0.641 nan 8.240 nan 0.000 0.466 276 Q N 1.151 120.974 119.800 0.038 0.000 2.096 276 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 276 Q C 2.300 178.370 176.000 0.116 0.000 0.982 276 Q CA 1.970 57.853 55.803 0.133 0.000 0.850 276 Q CB -0.921 27.934 28.738 0.195 0.000 0.901 276 Q HN 0.407 nan 8.270 nan 0.000 0.422 277 T N 0.229 114.830 114.554 0.077 0.000 2.720 277 T HA -0.169 4.181 4.350 0.000 0.000 0.268 277 T C 1.660 176.394 174.700 0.056 0.000 1.037 277 T CA 1.427 63.558 62.100 0.051 0.000 1.144 277 T CB -0.586 68.291 68.868 0.016 0.000 0.864 277 T HN 0.492 nan 8.240 nan 0.000 0.444 278 A N 1.104 123.972 122.820 0.080 0.000 1.898 278 A HA 0.051 4.371 4.320 0.000 0.000 0.216 278 A C 2.287 180.006 177.584 0.224 0.000 1.181 278 A CA 1.103 53.223 52.037 0.138 0.000 0.620 278 A CB -0.789 18.317 19.000 0.177 0.000 0.819 278 A HN 0.479 nan 8.150 nan 0.000 0.442 279 L N -0.395 120.927 121.223 0.166 0.000 2.131 279 L HA -0.187 4.153 4.340 0.000 0.000 0.210 279 L C 1.946 178.876 176.870 0.100 0.000 1.092 279 L CA 1.240 56.157 54.840 0.129 0.000 0.759 279 L CB -0.673 41.429 42.059 0.071 0.000 0.903 279 L HN 0.320 nan 8.230 nan 0.000 0.435 280 D N 0.255 120.702 120.400 0.078 0.000 2.117 280 D HA -0.154 4.486 4.640 0.000 0.000 0.197 280 D C 2.393 178.699 176.300 0.009 0.000 0.987 280 D CA 1.165 55.189 54.000 0.041 0.000 0.829 280 D CB -0.172 40.651 40.800 0.038 0.000 0.961 280 D HN 0.261 nan 8.370 nan 0.000 0.460 281 L N -0.398 120.819 121.223 -0.010 0.000 2.017 281 L HA -0.203 4.137 4.340 0.000 0.000 0.208 281 L C 2.466 179.242 176.870 -0.158 0.000 1.073 281 L CA 1.069 55.849 54.840 -0.101 0.000 0.745 281 L CB -0.483 41.475 42.059 -0.168 0.000 0.894 281 L HN 0.051 nan 8.230 nan 0.000 0.432 282 Y N 0.106 120.320 120.300 -0.143 0.000 2.145 282 Y HA -0.230 4.321 4.550 0.000 0.000 0.286 282 Y C 2.832 178.615 175.900 -0.195 0.000 1.145 282 Y CA 1.485 59.445 58.100 -0.232 0.000 1.148 282 Y CB -0.237 38.041 38.460 -0.303 0.000 0.981 282 Y HN 0.014 nan 8.280 nan 0.000 0.507 283 R N -0.577 119.941 120.500 0.030 0.000 2.075 283 R HA -0.083 4.257 4.340 0.000 0.000 0.232 283 R C 2.478 178.763 176.300 -0.025 0.000 1.126 283 R CA 1.043 57.136 56.100 -0.011 0.000 0.963 283 R CB -0.598 29.697 30.300 -0.008 0.000 0.858 283 R HN 0.287 nan 8.270 nan 0.000 0.435 284 A N 0.757 123.560 122.820 -0.029 0.000 2.019 284 A HA -0.054 4.266 4.320 0.000 0.000 0.219 284 A C 2.185 179.740 177.584 -0.048 0.000 1.164 284 A CA 1.544 53.560 52.037 -0.034 0.000 0.644 284 A CB -0.745 18.234 19.000 -0.034 0.000 0.805 284 A HN 0.458 nan 8.150 nan 0.000 0.449 285 G N -1.965 106.791 108.800 -0.074 0.000 2.848 285 G HA2 0.340 4.300 3.960 0.000 0.000 0.208 285 G HA3 0.340 4.300 3.960 0.000 0.000 0.208 285 G C 1.114 175.980 174.900 -0.057 0.000 1.152 285 G CA 0.580 45.628 45.100 -0.087 0.000 0.789 285 G HN 1.641 nan 8.290 nan 0.000 0.531 286 G N -1.570 107.205 108.800 -0.041 0.000 2.176 286 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 286 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 286 G C 0.128 175.024 174.900 -0.007 0.000 0.986 286 G CA 0.010 45.100 45.100 -0.017 0.000 0.643 286 G HN 0.670 nan 8.290 nan 0.000 0.522 287 V N 3.358 123.247 119.914 -0.043 0.000 2.406 287 V HA 0.471 4.591 4.120 0.000 0.000 0.272 287 V C -1.209 174.858 176.094 -0.045 0.000 1.043 287 V CA -1.382 60.882 62.300 -0.060 0.000 0.915 287 V CB 1.404 33.065 31.823 -0.269 0.000 0.988 287 V HN 0.254 nan 8.190 nan 0.000 0.466 288 P HA 0.172 nan 4.420 nan 0.000 0.275 288 P C 0.580 177.865 177.300 -0.024 0.000 1.227 288 P CA -0.166 62.931 63.100 -0.004 0.000 0.781 288 P CB 1.405 33.118 31.700 0.022 0.000 0.906 289 A N 4.408 127.207 122.820 -0.035 0.000 1.917 289 A HA -0.268 4.052 4.320 0.000 0.000 0.219 289 A C 1.670 179.235 177.584 -0.031 0.000 1.182 289 A CA 2.353 54.359 52.037 -0.052 0.000 0.633 289 A CB -1.684 17.283 19.000 -0.055 0.000 0.819 289 A HN 0.729 nan 8.150 nan 0.000 0.448 290 N N -0.658 118.035 118.700 -0.012 0.000 2.609 290 N HA -0.076 4.664 4.740 0.000 0.000 0.190 290 N C 0.824 176.352 175.510 0.030 0.000 1.157 290 N CA 1.284 54.331 53.050 -0.004 0.000 0.918 290 N CB -0.265 38.208 38.487 -0.024 0.000 0.978 290 N HN 0.566 nan 8.380 nan 0.000 0.448 291 K N -0.218 120.225 120.400 0.072 0.000 2.374 291 K HA 0.304 4.624 4.320 0.000 0.000 0.202 291 K C -0.313 176.425 176.600 0.230 0.000 1.040 291 K CA -0.107 56.295 56.287 0.192 0.000 1.085 291 K CB 0.734 33.404 32.500 0.284 0.000 0.873 291 K HN 0.233 nan 8.250 nan 0.000 0.539 292 I N 2.165 122.769 120.570 0.057 0.000 2.307 292 I HA 0.150 4.320 4.170 0.000 0.000 0.289 292 I C -0.373 175.736 176.117 -0.013 0.000 1.021 292 I CA -0.893 60.395 61.300 -0.019 0.000 1.224 292 I CB 1.489 39.364 38.000 -0.207 0.000 1.376 292 I HN -0.286 nan 8.210 nan 0.000 0.470 293 V N 7.113 127.050 119.914 0.038 0.000 2.432 293 V HA 0.165 4.285 4.120 0.000 0.000 0.275 293 V C 0.088 176.157 176.094 -0.043 0.000 1.043 293 V CA -0.636 61.651 62.300 -0.022 0.000 0.925 293 V CB 1.644 33.458 31.823 -0.016 0.000 0.985 293 V HN 0.437 nan 8.190 nan 0.000 0.466 294 L N 5.897 127.066 121.223 -0.091 0.000 2.342 294 L HA 0.571 4.911 4.340 0.000 0.000 0.285 294 L C 0.843 177.630 176.870 -0.139 0.000 1.095 294 L CA 0.514 55.299 54.840 -0.091 0.000 0.843 294 L CB 0.231 42.255 42.059 -0.059 0.000 1.201 294 L HN 0.715 nan 8.230 nan 0.000 0.445 295 G N 5.871 114.631 108.800 -0.066 0.000 2.442 295 G HA2 0.478 4.439 3.960 0.000 0.000 0.249 295 G HA3 0.478 4.439 3.960 0.000 0.000 0.249 295 G C -0.549 174.400 174.900 0.083 0.000 1.263 295 G CA -0.546 44.572 45.100 0.030 0.000 0.846 295 G HN 0.621 nan 8.290 nan 0.000 0.555 296 M N 3.089 122.754 119.600 0.107 0.000 2.446 296 M HA 0.338 4.818 4.480 0.000 0.000 0.294 296 M C -2.547 173.848 176.300 0.159 0.000 1.158 296 M CA -1.866 53.508 55.300 0.123 0.000 0.899 296 M CB 3.532 36.100 32.600 -0.053 0.000 1.687 296 M HN 0.297 nan 8.290 nan 0.000 0.455 297 P HA 0.243 nan 4.420 nan 0.000 0.284 297 P C -0.634 176.572 177.300 -0.158 0.000 1.253 297 P CA -0.283 62.546 63.100 -0.451 0.000 0.800 297 P CB 1.051 32.143 31.700 -1.014 0.000 0.961 298 L N 3.006 124.235 121.223 0.011 0.000 2.791 298 L HA 0.225 4.565 4.340 0.000 0.000 0.239 298 L C 0.010 177.038 176.870 0.264 0.000 1.203 298 L CA -0.271 54.651 54.840 0.137 0.000 1.002 298 L CB -0.556 41.602 42.059 0.165 0.000 1.295 298 L HN 0.481 nan 8.230 nan 0.000 0.504 299 Y N -2.989 117.424 120.300 0.187 0.000 2.644 299 Y HA 0.852 5.402 4.550 0.000 0.000 0.338 299 Y C -0.102 175.944 175.900 0.243 0.000 1.119 299 Y CA -1.398 56.832 58.100 0.216 0.000 1.060 299 Y CB 0.911 39.484 38.460 0.189 0.000 1.294 299 Y HN -0.149 nan 8.280 nan 0.000 0.472 300 G N 0.990 110.047 108.800 0.428 0.000 2.481 300 G HA2 0.689 4.649 3.960 0.000 0.000 0.315 300 G HA3 0.689 4.649 3.960 0.000 0.000 0.315 300 G C -1.558 173.590 174.900 0.412 0.000 1.231 300 G CA -1.522 43.817 45.100 0.398 0.000 0.968 300 G HN 0.640 nan 8.290 nan 0.000 0.482 301 R N 0.619 121.281 120.500 0.271 0.000 2.387 301 R HA 0.504 4.844 4.340 0.000 0.000 0.314 301 R C -0.121 176.079 176.300 -0.166 0.000 0.958 301 R CA -0.501 55.631 56.100 0.053 0.000 0.846 301 R CB 1.889 32.169 30.300 -0.032 0.000 1.147 301 R HN 0.672 nan 8.270 nan 0.000 0.447 302 S N 2.004 117.549 115.700 -0.258 0.000 2.690 302 S HA 0.671 5.141 4.470 0.000 0.000 0.291 302 S C -0.517 173.521 174.600 -0.937 0.000 1.138 302 S CA -0.675 57.251 58.200 -0.456 0.000 1.013 302 S CB 0.981 64.032 63.200 -0.249 0.000 1.053 302 S HN 0.380 nan 8.310 nan 0.000 0.539 303 F N 0.021 119.698 119.950 -0.455 0.000 2.562 303 F HA 0.678 5.205 4.527 0.000 0.000 0.319 303 F C 0.322 176.013 175.800 -0.181 0.000 1.154 303 F CA -0.810 56.977 58.000 -0.354 0.000 0.931 303 F CB 1.743 40.442 39.000 -0.501 0.000 1.198 303 F HN 0.919 nan 8.300 nan 0.000 0.444 304 A N 2.399 125.396 122.820 0.296 0.000 2.295 304 A HA 0.585 4.905 4.320 0.000 0.000 0.318 304 A C 0.356 178.160 177.584 0.367 0.000 1.134 304 A CA -0.675 51.625 52.037 0.438 0.000 0.827 304 A CB 0.260 19.563 19.000 0.505 0.000 1.136 304 A HN 0.886 nan 8.150 nan 0.000 0.493 305 N N -0.153 118.734 118.700 0.310 0.000 2.738 305 N HA -0.138 4.602 4.740 0.000 0.000 0.249 305 N C -0.280 175.368 175.510 0.230 0.000 1.047 305 N CA 1.524 54.711 53.050 0.228 0.000 0.707 305 N CB -1.233 37.361 38.487 0.179 0.000 0.937 305 N HN 0.813 nan 8.380 nan 0.000 0.545 306 T N -1.138 113.573 114.554 0.263 0.000 2.907 306 T HA 0.308 4.658 4.350 0.000 0.000 0.292 306 T C 0.613 175.455 174.700 0.236 0.000 1.043 306 T CA -0.614 61.618 62.100 0.221 0.000 1.003 306 T CB 1.332 70.313 68.868 0.189 0.000 1.084 306 T HN -0.064 nan 8.240 nan 0.000 0.483 307 D N 1.816 122.277 120.400 0.102 0.000 2.277 307 D HA 0.277 4.917 4.640 0.000 0.000 0.208 307 D C 1.030 177.212 176.300 -0.196 0.000 0.962 307 D CA 1.043 55.065 54.000 0.037 0.000 0.865 307 D CB 0.296 41.093 40.800 -0.006 0.000 0.939 307 D HN 0.839 nan 8.370 nan 0.000 0.510 308 G N -0.440 108.219 108.800 -0.235 0.000 2.327 308 G HA2 0.182 4.142 3.960 0.000 0.000 0.291 308 G HA3 0.182 4.142 3.960 0.000 0.000 0.291 308 G C -3.026 171.629 174.900 -0.409 0.000 1.290 308 G CA -1.043 43.795 45.100 -0.436 0.000 0.857 308 G HN -0.263 nan 8.290 nan 0.000 0.520 309 P HA 0.369 nan 4.420 nan 0.000 0.265 309 P C 0.857 177.900 177.300 -0.427 0.000 1.193 309 P CA 2.035 64.750 63.100 -0.643 0.000 0.765 309 P CB 0.880 32.097 31.700 -0.806 0.000 0.823 310 G N 0.896 109.443 108.800 -0.423 0.000 2.198 310 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 310 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 310 G C -0.044 174.744 174.900 -0.186 0.000 1.042 310 G CA -0.100 44.841 45.100 -0.265 0.000 0.791 310 G HN 0.479 nan 8.290 nan 0.000 0.502 311 K N -0.692 119.593 120.400 -0.191 0.000 2.400 311 K HA 0.575 4.895 4.320 0.000 0.000 0.246 311 K C -2.751 173.841 176.600 -0.013 0.000 0.995 311 K CA -2.245 53.984 56.287 -0.096 0.000 0.840 311 K CB 1.689 34.132 32.500 -0.094 0.000 1.293 311 K HN -0.089 nan 8.250 nan 0.000 0.445 312 P HA 0.043 nan 4.420 nan 0.000 0.267 312 P C -1.095 176.294 177.300 0.149 0.000 1.200 312 P CA 0.318 63.450 63.100 0.052 0.000 0.772 312 P CB 0.164 31.867 31.700 0.004 0.000 0.855 313 Y N -0.120 120.193 120.300 0.022 0.000 2.644 313 Y HA 0.733 5.284 4.550 0.000 0.000 0.338 313 Y C -1.228 174.725 175.900 0.089 0.000 1.119 313 Y CA -1.519 56.628 58.100 0.077 0.000 1.060 313 Y CB 1.284 39.826 38.460 0.137 0.000 1.294 313 Y HN 0.174 nan 8.280 nan 0.000 0.472 314 N N 0.892 119.657 118.700 0.109 0.000 2.581 314 N HA 0.526 5.266 4.740 0.000 0.000 0.279 314 N C -0.616 174.995 175.510 0.168 0.000 1.124 314 N CA 0.639 53.688 53.050 -0.002 0.000 0.833 314 N CB 1.333 39.833 38.487 0.021 0.000 1.338 314 N HN 1.509 nan 8.380 nan 0.000 0.533 315 G N 0.487 109.402 108.800 0.191 0.000 2.730 315 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 315 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 315 G C 0.232 175.351 174.900 0.366 0.000 1.343 315 G CA -0.279 44.970 45.100 0.249 0.000 0.826 315 G HN 1.273 nan 8.290 nan 0.000 0.582 316 V N -1.161 118.900 119.914 0.245 0.000 3.432 316 V HA 0.693 4.813 4.120 0.000 0.000 0.298 316 V C 1.709 177.999 176.094 0.327 0.000 1.464 316 V CA 1.123 63.518 62.300 0.159 0.000 1.046 316 V CB -0.219 31.574 31.823 -0.049 0.000 0.887 316 V HN 2.996 nan 8.190 nan 0.000 0.441 317 G N 1.037 110.043 108.800 0.343 0.000 2.698 317 G HA2 -0.170 3.791 3.960 0.000 0.000 0.233 317 G HA3 -0.170 3.791 3.960 0.000 0.000 0.233 317 G C -0.255 174.775 174.900 0.218 0.000 1.352 317 G CA 0.267 45.583 45.100 0.361 0.000 0.879 317 G HN 0.554 nan 8.290 nan 0.000 0.567 318 Q N -0.123 119.800 119.800 0.205 0.000 2.319 318 Q HA 0.633 4.973 4.340 0.000 0.000 0.173 318 Q C 0.859 176.557 176.000 -0.503 0.000 1.112 318 Q CA 0.537 56.307 55.803 -0.055 0.000 1.144 318 Q CB 0.142 28.872 28.738 -0.013 0.000 1.765 318 Q HN 1.961 nan 8.270 nan 0.000 0.594 319 G N -1.498 106.686 108.800 -1.026 0.000 2.506 319 G HA2 0.306 4.266 3.960 0.000 0.000 0.292 319 G HA3 0.306 4.266 3.960 0.000 0.000 0.292 319 G C -0.037 174.111 174.900 -1.253 0.000 1.425 319 G CA -0.115 43.899 45.100 -1.810 0.000 0.788 319 G HN 0.337 nan 8.290 nan 0.000 0.490 320 S N -0.967 114.121 115.700 -1.021 0.000 2.356 320 S HA -0.058 4.412 4.470 0.000 0.000 0.223 320 S C 1.294 175.188 174.600 -1.176 0.000 1.032 320 S CA 2.019 59.667 58.200 -0.920 0.000 1.005 320 S CB -0.165 62.579 63.200 -0.760 0.000 0.867 320 S HN 0.625 nan 8.310 nan 0.000 0.449 321 W N 1.278 122.478 121.300 -0.166 0.000 2.661 321 W HA 0.338 4.998 4.660 0.000 0.000 0.288 321 W C 0.173 176.618 176.519 -0.122 0.000 1.014 321 W CA -0.555 56.735 57.345 -0.093 0.000 1.396 321 W CB 0.652 30.104 29.460 -0.013 0.000 0.963 321 W HN 0.195 nan 8.180 nan 0.000 0.584 322 E N 0.401 120.570 120.200 -0.052 0.000 2.372 322 E HA 0.268 4.618 4.350 0.000 0.000 0.279 322 E C -0.724 175.750 176.600 -0.210 0.000 0.946 322 E CA -1.007 55.341 56.400 -0.087 0.000 0.769 322 E CB 0.668 30.346 29.700 -0.037 0.000 1.230 322 E HN -0.278 nan 8.360 nan 0.000 0.442 323 N N 0.856 119.454 118.700 -0.169 0.000 2.407 323 N HA 0.162 4.902 4.740 0.000 0.000 0.250 323 N C 1.088 176.490 175.510 -0.181 0.000 1.236 323 N CA 1.820 54.759 53.050 -0.185 0.000 0.879 323 N CB 0.824 39.262 38.487 -0.080 0.000 1.088 323 N HN 0.972 nan 8.380 nan 0.000 0.450 324 G N -0.320 108.365 108.800 -0.192 0.000 2.184 324 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 324 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 324 G C -0.260 174.541 174.900 -0.164 0.000 0.975 324 G CA 0.433 45.458 45.100 -0.124 0.000 0.642 324 G HN 0.510 nan 8.290 nan 0.000 0.536 325 V N -0.304 119.402 119.914 -0.347 0.000 2.588 325 V HA 0.774 4.894 4.120 0.000 0.000 0.304 325 V C -0.566 175.288 176.094 -0.399 0.000 1.042 325 V CA -0.856 61.330 62.300 -0.190 0.000 0.877 325 V CB 1.404 33.157 31.823 -0.116 0.000 0.996 325 V HN 0.315 nan 8.190 nan 0.000 0.425 326 W N 1.276 122.645 121.300 0.116 0.000 2.785 326 W HA 0.552 5.213 4.660 0.000 0.000 0.333 326 W C -0.263 176.334 176.519 0.129 0.000 1.062 326 W CA -0.673 56.712 57.345 0.067 0.000 1.233 326 W CB 0.999 30.474 29.460 0.024 0.000 1.413 326 W HN 0.416 nan 8.180 nan 0.000 0.489 327 D N 1.445 122.035 120.400 0.317 0.000 2.443 327 D HA -0.117 4.523 4.640 0.000 0.000 0.239 327 D C 0.851 177.276 176.300 0.208 0.000 1.136 327 D CA 0.164 54.336 54.000 0.286 0.000 0.879 327 D CB 0.596 41.542 40.800 0.244 0.000 1.195 327 D HN 0.491 nan 8.370 nan 0.000 0.443 328 Y N 3.464 123.824 120.300 0.101 0.000 2.256 328 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 328 Y C 1.979 177.862 175.900 -0.028 0.000 1.155 328 Y CA 1.813 59.912 58.100 -0.001 0.000 1.203 328 Y CB 0.026 38.519 38.460 0.056 0.000 0.980 328 Y HN 0.420 nan 8.280 nan 0.000 0.530 329 K N -0.094 120.198 120.400 -0.180 0.000 2.360 329 K HA 0.029 4.349 4.320 0.000 0.000 0.201 329 K C 1.690 178.150 176.600 -0.233 0.000 1.046 329 K CA 1.178 57.293 56.287 -0.287 0.000 0.945 329 K CB -0.382 32.065 32.500 -0.088 0.000 0.750 329 K HN 0.276 nan 8.250 nan 0.000 0.464 330 A N 1.217 123.944 122.820 -0.155 0.000 2.275 330 A HA 0.284 4.604 4.320 0.000 0.000 0.212 330 A C 0.422 177.874 177.584 -0.220 0.000 1.201 330 A CA -0.316 51.646 52.037 -0.125 0.000 0.843 330 A CB -0.033 18.966 19.000 -0.001 0.000 0.873 330 A HN 0.200 nan 8.150 nan 0.000 0.492 331 L N 0.919 121.935 121.223 -0.345 0.000 2.342 331 L HA 0.443 4.783 4.340 0.000 0.000 0.271 331 L C -2.406 174.290 176.870 -0.289 0.000 1.008 331 L CA -2.446 52.139 54.840 -0.425 0.000 0.818 331 L CB 1.976 43.515 42.059 -0.865 0.000 1.296 331 L HN -0.003 nan 8.230 nan 0.000 0.427 332 P HA 0.142 nan 4.420 nan 0.000 0.274 332 P C -1.239 175.977 177.300 -0.140 0.000 1.237 332 P CA -0.508 62.536 63.100 -0.093 0.000 0.793 332 P CB 0.825 32.560 31.700 0.057 0.000 0.977 333 Q N 0.254 119.955 119.800 -0.164 0.000 2.368 333 Q HA 0.423 4.763 4.340 0.000 0.000 0.237 333 Q C 0.319 176.246 176.000 -0.122 0.000 0.987 333 Q CA -0.601 55.091 55.803 -0.185 0.000 0.896 333 Q CB 0.457 29.029 28.738 -0.277 0.000 1.241 333 Q HN 0.544 nan 8.270 nan 0.000 0.485 334 A N 0.671 123.420 122.820 -0.118 0.000 2.567 334 A HA 0.349 4.669 4.320 0.000 0.000 0.240 334 A C 1.174 178.709 177.584 -0.082 0.000 1.053 334 A CA 0.843 52.828 52.037 -0.087 0.000 0.755 334 A CB -0.737 18.214 19.000 -0.082 0.000 0.978 334 A HN 0.980 nan 8.150 nan 0.000 0.507 335 G N 0.688 109.452 108.800 -0.059 0.000 2.241 335 G HA2 0.156 4.116 3.960 0.000 0.000 0.244 335 G HA3 0.156 4.116 3.960 0.000 0.000 0.244 335 G C 0.550 175.428 174.900 -0.037 0.000 0.998 335 G CA 0.516 45.586 45.100 -0.051 0.000 0.621 335 G HN 2.224 nan 8.290 nan 0.000 0.519 336 A N -0.108 122.694 122.820 -0.031 0.000 2.295 336 A HA 0.828 5.148 4.320 0.000 0.000 0.318 336 A C 0.233 177.819 177.584 0.003 0.000 1.134 336 A CA 0.689 52.729 52.037 0.005 0.000 0.827 336 A CB 1.064 20.084 19.000 0.033 0.000 1.136 336 A HN 0.678 nan 8.150 nan 0.000 0.493 337 T N 1.450 116.014 114.554 0.017 0.000 2.823 337 T HA 0.386 4.736 4.350 0.000 0.000 0.279 337 T C -0.341 174.211 174.700 -0.247 0.000 0.998 337 T CA -0.282 61.751 62.100 -0.110 0.000 0.994 337 T CB 1.156 69.954 68.868 -0.118 0.000 0.960 337 T HN 0.697 nan 8.240 nan 0.000 0.448 338 E N 2.036 122.059 120.200 -0.295 0.000 2.283 338 E HA 0.218 4.568 4.350 0.000 0.000 0.278 338 E C -0.589 175.646 176.600 -0.609 0.000 1.027 338 E CA -0.597 55.628 56.400 -0.291 0.000 0.843 338 E CB 0.502 30.142 29.700 -0.100 0.000 1.062 338 E HN 0.580 nan 8.360 nan 0.000 0.401 339 H N 1.726 120.564 119.070 -0.387 0.000 2.637 339 H HA 0.382 4.938 4.556 0.000 0.000 0.363 339 H C -0.901 174.229 175.328 -0.330 0.000 1.131 339 H CA -0.715 55.077 56.048 -0.426 0.000 1.183 339 H CB 1.677 30.989 29.762 -0.749 0.000 1.637 339 H HN 0.193 nan 8.280 nan 0.000 0.531 340 V N 4.069 123.949 119.914 -0.056 0.000 2.555 340 V HA 0.281 4.401 4.120 0.000 0.000 0.302 340 V C 0.133 176.241 176.094 0.022 0.000 1.038 340 V CA -0.725 61.559 62.300 -0.026 0.000 0.887 340 V CB 2.179 33.983 31.823 -0.030 0.000 0.991 340 V HN 0.527 nan 8.190 nan 0.000 0.434 341 L N 6.612 127.845 121.223 0.018 0.000 2.445 341 L HA 0.342 4.682 4.340 0.000 0.000 0.252 341 L C -1.467 175.395 176.870 -0.013 0.000 1.105 341 L CA -1.387 53.460 54.840 0.011 0.000 0.943 341 L CB 1.820 43.874 42.059 -0.009 0.000 1.277 341 L HN 0.467 nan 8.230 nan 0.000 0.465 342 P HA -0.188 nan 4.420 nan 0.000 0.217 342 P C 0.702 178.016 177.300 0.025 0.000 1.148 342 P CA 1.181 64.286 63.100 0.008 0.000 0.828 342 P CB 0.443 32.151 31.700 0.013 0.000 0.783 343 D N 0.059 120.470 120.400 0.018 0.000 2.182 343 D HA -0.118 4.522 4.640 0.000 0.000 0.201 343 D C 1.765 178.122 176.300 0.095 0.000 0.986 343 D CA 1.077 55.092 54.000 0.025 0.000 0.847 343 D CB -0.260 40.536 40.800 -0.006 0.000 0.942 343 D HN 0.408 nan 8.370 nan 0.000 0.467 344 I N -3.944 116.660 120.570 0.056 0.000 4.025 344 I HA 0.243 4.413 4.170 0.000 0.000 0.336 344 I C -0.019 176.083 176.117 -0.026 0.000 1.390 344 I CA -0.238 61.109 61.300 0.078 0.000 1.099 344 I CB 0.005 37.996 38.000 -0.015 0.000 1.049 344 I HN -0.252 nan 8.210 nan 0.000 0.394 345 M N 1.523 121.104 119.600 -0.031 0.000 2.399 345 M HA -0.180 4.300 4.480 0.000 0.000 0.191 345 M C -0.142 176.097 176.300 -0.102 0.000 0.732 345 M CA 0.806 56.058 55.300 -0.080 0.000 0.512 345 M CB -1.708 30.797 32.600 -0.159 0.000 1.191 345 M HN 0.686 nan 8.290 nan 0.000 0.894 346 A N 0.378 123.133 122.820 -0.110 0.000 2.515 346 A HA 0.970 5.290 4.320 0.000 0.000 0.296 346 A C -0.061 177.481 177.584 -0.069 0.000 1.094 346 A CA 0.146 52.109 52.037 -0.123 0.000 0.718 346 A CB 1.878 20.702 19.000 -0.293 0.000 1.307 346 A HN 0.698 nan 8.150 nan 0.000 0.408 347 S N -0.528 115.151 115.700 -0.036 0.000 2.618 347 S HA 0.925 5.395 4.470 0.000 0.000 0.277 347 S C -0.968 173.645 174.600 0.021 0.000 1.138 347 S CA -0.507 57.664 58.200 -0.048 0.000 0.844 347 S CB 1.427 64.519 63.200 -0.180 0.000 1.127 347 S HN 2.008 nan 8.310 nan 0.000 0.474 348 Y N -1.605 118.614 120.300 -0.135 0.000 2.641 348 Y HA 0.799 5.349 4.550 0.000 0.000 0.333 348 Y C -0.866 175.079 175.900 0.074 0.000 1.174 348 Y CA -0.902 57.152 58.100 -0.077 0.000 1.057 348 Y CB 0.654 39.184 38.460 0.117 0.000 1.322 348 Y HN 0.969 nan 8.280 nan 0.000 0.457 349 S N 1.259 117.155 115.700 0.326 0.000 2.593 349 S HA 0.770 5.240 4.470 0.000 0.000 0.297 349 S C -1.714 173.172 174.600 0.476 0.000 1.112 349 S CA -0.575 57.814 58.200 0.316 0.000 1.043 349 S CB 2.034 65.471 63.200 0.395 0.000 1.054 349 S HN 0.924 nan 8.310 nan 0.000 0.516 350 Y N 0.892 121.354 120.300 0.269 0.000 2.470 350 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 350 Y C -1.785 174.240 175.900 0.209 0.000 1.021 350 Y CA -0.929 57.341 58.100 0.283 0.000 1.025 350 Y CB 2.014 40.676 38.460 0.336 0.000 1.266 350 Y HN 0.853 nan 8.280 nan 0.000 0.448 351 D N 4.305 124.442 120.400 -0.439 0.000 2.454 351 D HA 0.415 5.055 4.640 0.000 0.000 0.247 351 D C 0.284 176.250 176.300 -0.556 0.000 1.129 351 D CA 0.155 53.979 54.000 -0.292 0.000 0.877 351 D CB 1.715 42.439 40.800 -0.126 0.000 1.082 351 D HN 0.771 nan 8.370 nan 0.000 0.537 352 A N 2.701 125.327 122.820 -0.323 0.000 2.067 352 A HA -0.127 4.193 4.320 0.000 0.000 0.219 352 A C 1.987 179.534 177.584 -0.061 0.000 1.158 352 A CA 1.898 53.856 52.037 -0.131 0.000 0.661 352 A CB -0.591 18.502 19.000 0.155 0.000 0.801 352 A HN 0.632 nan 8.150 nan 0.000 0.452 353 T N -1.079 113.437 114.554 -0.063 0.000 2.962 353 T HA -0.123 4.227 4.350 0.000 0.000 0.270 353 T C 1.076 175.756 174.700 -0.033 0.000 1.088 353 T CA 1.441 63.522 62.100 -0.031 0.000 1.127 353 T CB -0.362 68.487 68.868 -0.030 0.000 0.883 353 T HN 0.643 nan 8.240 nan 0.000 0.493 354 N N -0.016 118.648 118.700 -0.060 0.000 2.143 354 N HA 0.121 4.861 4.740 0.000 0.000 0.229 354 N C -0.065 175.459 175.510 0.023 0.000 1.294 354 N CA -0.384 52.654 53.050 -0.021 0.000 0.883 354 N CB 0.030 38.489 38.487 -0.047 0.000 1.148 354 N HN 0.422 nan 8.380 nan 0.000 0.511 355 K N -0.003 120.361 120.400 -0.061 0.000 3.071 355 K HA -0.205 4.115 4.320 0.000 0.000 0.265 355 K C -1.193 175.479 176.600 0.120 0.000 1.060 355 K CA 0.392 56.675 56.287 -0.007 0.000 0.767 355 K CB -1.858 30.744 32.500 0.169 0.000 1.241 355 K HN 0.258 nan 8.250 nan 0.000 0.486 356 F N 1.235 121.078 119.950 -0.179 0.000 2.410 356 F HA 0.487 5.014 4.527 0.000 0.000 0.349 356 F C 0.007 175.838 175.800 0.051 0.000 1.117 356 F CA -1.025 56.962 58.000 -0.022 0.000 1.104 356 F CB 0.845 39.806 39.000 -0.066 0.000 1.122 356 F HN 0.090 nan 8.300 nan 0.000 0.483 357 L N 7.122 128.284 121.223 -0.102 0.000 2.365 357 L HA 0.690 5.030 4.340 0.000 0.000 0.273 357 L C -1.460 175.391 176.870 -0.030 0.000 1.000 357 L CA -0.510 54.426 54.840 0.160 0.000 0.819 357 L CB 1.470 43.703 42.059 0.291 0.000 1.284 357 L HN 0.525 nan 8.230 nan 0.000 0.418 358 I N 3.354 124.032 120.570 0.180 0.000 2.499 358 I HA 0.272 4.442 4.170 0.000 0.000 0.288 358 I C -0.486 175.883 176.117 0.419 0.000 1.048 358 I CA -0.483 60.949 61.300 0.220 0.000 1.062 358 I CB 2.095 40.212 38.000 0.195 0.000 1.238 358 I HN 0.500 nan 8.210 nan 0.000 0.426 359 S N 6.905 122.826 115.700 0.368 0.000 2.410 359 S HA 0.631 5.101 4.470 0.000 0.000 0.304 359 S C -1.007 173.799 174.600 0.344 0.000 1.095 359 S CA -0.260 58.134 58.200 0.323 0.000 1.089 359 S CB -0.039 63.337 63.200 0.294 0.000 0.968 359 S HN 0.483 nan 8.310 nan 0.000 0.480 360 Y N 0.935 121.341 120.300 0.177 0.000 2.656 360 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 360 Y C -1.280 174.674 175.900 0.091 0.000 1.179 360 Y CA -1.542 56.623 58.100 0.107 0.000 1.050 360 Y CB 0.355 38.916 38.460 0.168 0.000 1.308 360 Y HN 0.274 nan 8.280 nan 0.000 0.456 361 D N 2.182 122.624 120.400 0.070 0.000 2.210 361 D HA 0.229 4.869 4.640 0.000 0.000 0.249 361 D C -0.505 175.806 176.300 0.018 0.000 1.078 361 D CA -0.104 53.871 54.000 -0.042 0.000 0.875 361 D CB 1.111 41.885 40.800 -0.043 0.000 1.175 361 D HN 0.710 nan 8.370 nan 0.000 0.440 362 N N 1.105 119.800 118.700 -0.008 0.000 2.530 362 N HA 0.383 5.123 4.740 0.000 0.000 0.283 362 N C -2.364 173.173 175.510 0.044 0.000 1.238 362 N CA -1.646 51.479 53.050 0.125 0.000 0.971 362 N CB -0.057 38.512 38.487 0.137 0.000 1.195 362 N HN -0.105 nan 8.380 nan 0.000 0.583 363 P HA -0.165 nan 4.420 nan 0.000 0.216 363 P C 1.300 178.624 177.300 0.040 0.000 1.150 363 P CA 1.713 64.850 63.100 0.061 0.000 0.837 363 P CB 0.238 31.994 31.700 0.094 0.000 0.786 364 Q N -0.112 119.709 119.800 0.034 0.000 2.124 364 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 364 Q C 1.886 177.893 176.000 0.012 0.000 0.977 364 Q CA 1.608 57.424 55.803 0.021 0.000 0.850 364 Q CB -1.336 27.409 28.738 0.012 0.000 0.901 364 Q HN 0.018 nan 8.270 nan 0.000 0.429 365 V N 0.566 120.479 119.914 -0.001 0.000 2.427 365 V HA -0.235 3.885 4.120 0.000 0.000 0.248 365 V C 2.254 178.351 176.094 0.005 0.000 1.051 365 V CA 1.636 63.928 62.300 -0.014 0.000 1.048 365 V CB -1.188 30.612 31.823 -0.038 0.000 0.666 365 V HN 0.507 nan 8.190 nan 0.000 0.456 366 A N 0.267 123.100 122.820 0.021 0.000 1.902 366 A HA -0.238 4.082 4.320 0.000 0.000 0.217 366 A C 2.090 179.710 177.584 0.061 0.000 1.181 366 A CA 2.031 54.103 52.037 0.060 0.000 0.623 366 A CB -0.642 18.403 19.000 0.076 0.000 0.818 366 A HN 0.581 nan 8.150 nan 0.000 0.443 367 N N 0.210 118.937 118.700 0.046 0.000 2.084 367 N HA -0.099 4.641 4.740 0.000 0.000 0.190 367 N C 1.713 177.249 175.510 0.042 0.000 1.030 367 N CA 1.430 54.506 53.050 0.044 0.000 0.849 367 N CB -0.503 38.006 38.487 0.036 0.000 1.012 367 N HN 0.516 nan 8.380 nan 0.000 0.423 368 L N 1.172 122.416 121.223 0.034 0.000 2.042 368 L HA -0.150 4.190 4.340 0.000 0.000 0.210 368 L C 2.135 179.036 176.870 0.051 0.000 1.076 368 L CA 1.252 56.114 54.840 0.037 0.000 0.749 368 L CB -0.318 41.750 42.059 0.014 0.000 0.893 368 L HN 0.151 nan 8.230 nan 0.000 0.432 369 K N -0.527 119.893 120.400 0.033 0.000 2.211 369 K HA -0.071 4.249 4.320 0.000 0.000 0.203 369 K C 2.232 178.889 176.600 0.095 0.000 1.050 369 K CA 1.170 57.493 56.287 0.059 0.000 0.945 369 K CB -0.025 32.484 32.500 0.015 0.000 0.732 369 K HN 0.193 nan 8.250 nan 0.000 0.451 370 S N 0.475 116.209 115.700 0.056 0.000 2.371 370 S HA -0.080 4.391 4.470 0.000 0.000 0.224 370 S C 2.100 176.708 174.600 0.013 0.000 1.029 370 S CA 1.240 59.447 58.200 0.011 0.000 0.978 370 S CB -0.279 62.929 63.200 0.014 0.000 0.833 370 S HN 0.554 nan 8.310 nan 0.000 0.466 371 G N 0.053 108.888 108.800 0.058 0.000 2.422 371 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 371 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 371 G C 1.251 176.221 174.900 0.117 0.000 1.140 371 G CA 0.635 45.779 45.100 0.073 0.000 0.775 371 G HN 0.510 nan 8.290 nan 0.000 0.545 372 Y N 1.233 121.529 120.300 -0.006 0.000 2.163 372 Y HA -0.029 4.521 4.550 0.000 0.000 0.288 372 Y C 2.602 178.494 175.900 -0.014 0.000 1.136 372 Y CA 1.085 59.181 58.100 -0.008 0.000 1.147 372 Y CB -0.297 38.134 38.460 -0.047 0.000 0.987 372 Y HN 0.168 nan 8.280 nan 0.000 0.509 373 I N 0.209 120.775 120.570 -0.007 0.000 2.151 373 I HA -0.397 3.773 4.170 0.000 0.000 0.243 373 I C 2.328 178.408 176.117 -0.063 0.000 1.080 373 I CA 1.896 63.134 61.300 -0.104 0.000 1.339 373 I CB -0.377 37.550 38.000 -0.123 0.000 1.039 373 I HN 0.206 nan 8.210 nan 0.000 0.409 374 K N -0.108 120.270 120.400 -0.038 0.000 2.057 374 K HA -0.150 4.170 4.320 0.000 0.000 0.206 374 K C 2.350 178.972 176.600 0.037 0.000 1.050 374 K CA 1.555 57.874 56.287 0.053 0.000 0.935 374 K CB -0.274 32.252 32.500 0.043 0.000 0.715 374 K HN 0.171 nan 8.250 nan 0.000 0.439 375 S N 1.206 116.905 115.700 -0.002 0.000 2.359 375 S HA -0.079 4.391 4.470 0.000 0.000 0.224 375 S C 1.747 176.310 174.600 -0.062 0.000 1.035 375 S CA 1.026 59.221 58.200 -0.008 0.000 1.018 375 S CB -0.119 63.097 63.200 0.027 0.000 0.876 375 S HN 0.207 nan 8.310 nan 0.000 0.448 376 L N 0.637 121.754 121.223 -0.177 0.000 2.554 376 L HA 0.226 4.566 4.340 0.000 0.000 0.226 376 L C 1.561 178.371 176.870 -0.099 0.000 1.137 376 L CA 0.505 55.232 54.840 -0.188 0.000 0.863 376 L CB -1.026 40.805 42.059 -0.380 0.000 0.985 376 L HN 0.598 nan 8.230 nan 0.000 0.451 377 G N 1.497 110.279 108.800 -0.031 0.000 2.272 377 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 377 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 377 G C 0.221 175.135 174.900 0.024 0.000 1.067 377 G CA -0.021 45.096 45.100 0.030 0.000 0.902 377 G HN 0.247 nan 8.290 nan 0.000 0.500 378 L N -0.953 120.284 121.223 0.023 0.000 2.475 378 L HA 0.463 4.803 4.340 0.000 0.000 0.250 378 L C 2.032 178.958 176.870 0.093 0.000 1.224 378 L CA 0.179 55.020 54.840 0.003 0.000 0.821 378 L CB 0.270 42.292 42.059 -0.062 0.000 1.141 378 L HN 0.202 nan 8.230 nan 0.000 0.494 379 G N -0.882 107.940 108.800 0.036 0.000 2.848 379 G HA2 0.401 4.361 3.960 0.000 0.000 0.208 379 G HA3 0.401 4.361 3.960 0.000 0.000 0.208 379 G C 0.553 175.483 174.900 0.051 0.000 1.152 379 G CA 0.665 45.779 45.100 0.023 0.000 0.789 379 G HN 1.006 nan 8.290 nan 0.000 0.531 380 G N -1.472 107.384 108.800 0.092 0.000 2.278 380 G HA2 0.524 4.484 3.960 0.000 0.000 0.265 380 G HA3 0.524 4.484 3.960 0.000 0.000 0.265 380 G C -1.029 173.794 174.900 -0.129 0.000 1.329 380 G CA -0.217 44.902 45.100 0.032 0.000 1.017 380 G HN 1.152 nan 8.290 nan 0.000 0.472 381 A N -0.478 122.205 122.820 -0.228 0.000 2.374 381 A HA 0.914 5.234 4.320 0.000 0.000 0.317 381 A C -0.253 176.972 177.584 -0.597 0.000 1.094 381 A CA -0.228 51.508 52.037 -0.502 0.000 0.765 381 A CB 1.917 20.487 19.000 -0.717 0.000 1.268 381 A HN 1.784 nan 8.150 nan 0.000 0.438 382 M N 2.193 121.397 119.600 -0.659 0.000 2.518 382 M HA 0.577 5.057 4.480 0.000 0.000 0.300 382 M C -2.321 173.778 176.300 -0.336 0.000 1.175 382 M CA -0.481 54.663 55.300 -0.261 0.000 0.890 382 M CB 1.670 34.329 32.600 0.098 0.000 1.710 382 M HN 0.798 nan 8.290 nan 0.000 0.453 383 W N 3.209 124.699 121.300 0.317 0.000 3.032 383 W HA 0.443 5.103 4.660 0.000 0.000 0.335 383 W C -1.376 175.380 176.519 0.396 0.000 1.154 383 W CA -0.664 56.858 57.345 0.295 0.000 1.204 383 W CB 1.668 31.222 29.460 0.156 0.000 1.416 383 W HN 0.705 nan 8.180 nan 0.000 0.521 384 W N 4.941 126.466 121.300 0.376 0.000 2.619 384 W HA 0.332 4.992 4.660 0.000 0.000 0.327 384 W C -1.430 175.233 176.519 0.239 0.000 1.027 384 W CA -0.609 56.878 57.345 0.238 0.000 1.233 384 W CB 1.683 31.209 29.460 0.110 0.000 1.370 384 W HN 0.552 nan 8.180 nan 0.000 0.453 385 D N 0.962 121.199 120.400 -0.272 0.000 2.477 385 D HA 0.318 4.958 4.640 0.000 0.000 0.234 385 D C 1.003 177.109 176.300 -0.323 0.000 1.048 385 D CA -0.380 53.224 54.000 -0.660 0.000 0.959 385 D CB 1.690 41.608 40.800 -1.472 0.000 1.408 385 D HN 0.084 nan 8.370 nan 0.000 0.496 386 S N 0.164 115.701 115.700 -0.272 0.000 2.420 386 S HA -0.272 4.198 4.470 0.000 0.000 0.237 386 S C 1.796 176.120 174.600 -0.461 0.000 1.023 386 S CA 1.431 59.533 58.200 -0.163 0.000 0.991 386 S CB -1.064 62.219 63.200 0.139 0.000 0.792 386 S HN 0.607 nan 8.310 nan 0.000 0.488 387 S N 1.082 116.318 115.700 -0.773 0.000 2.453 387 S HA 0.057 4.527 4.470 0.000 0.000 0.231 387 S C 1.673 176.020 174.600 -0.423 0.000 1.005 387 S CA 0.831 58.393 58.200 -1.064 0.000 0.949 387 S CB -0.687 62.037 63.200 -0.792 0.000 0.774 387 S HN 0.497 nan 8.310 nan 0.000 0.510 388 S N 1.296 116.876 115.700 -0.200 0.000 2.593 388 S HA 0.195 4.666 4.470 0.000 0.000 0.217 388 S C 0.248 174.906 174.600 0.096 0.000 0.966 388 S CA -0.198 58.019 58.200 0.027 0.000 0.914 388 S CB -0.254 63.032 63.200 0.143 0.000 0.776 388 S HN 0.607 nan 8.310 nan 0.000 0.523 389 D N 1.960 122.381 120.400 0.036 0.000 2.354 389 D HA 0.267 4.907 4.640 0.000 0.000 0.247 389 D C 0.174 176.538 176.300 0.108 0.000 1.138 389 D CA -0.099 53.986 54.000 0.141 0.000 0.958 389 D CB 0.705 41.501 40.800 -0.007 0.000 1.144 389 D HN 0.009 nan 8.370 nan 0.000 0.458 390 K N -0.265 120.234 120.400 0.166 0.000 2.102 390 K HA 0.380 4.700 4.320 0.000 0.000 0.244 390 K C 0.189 176.814 176.600 0.043 0.000 1.021 390 K CA -0.563 55.739 56.287 0.025 0.000 0.913 390 K CB 0.814 33.288 32.500 -0.043 0.000 1.062 390 K HN 0.562 nan 8.250 nan 0.000 0.485 391 T N -2.160 112.405 114.554 0.018 0.000 2.936 391 T HA 0.649 4.999 4.350 0.000 0.000 0.282 391 T C 0.671 175.382 174.700 0.019 0.000 1.003 391 T CA -0.175 61.937 62.100 0.019 0.000 1.005 391 T CB 1.420 70.298 68.868 0.018 0.000 1.097 391 T HN 0.834 nan 8.240 nan 0.000 0.532 392 G N 1.102 109.911 108.800 0.015 0.000 2.598 392 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 392 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 392 G C 0.949 175.861 174.900 0.020 0.000 1.302 392 G CA 0.777 45.885 45.100 0.014 0.000 0.903 392 G HN 1.960 nan 8.290 nan 0.000 0.575 393 S N -0.566 115.147 115.700 0.021 0.000 2.555 393 S HA 0.044 4.514 4.470 0.000 0.000 0.230 393 S C 1.276 175.904 174.600 0.046 0.000 0.978 393 S CA 1.802 60.019 58.200 0.027 0.000 0.934 393 S CB 0.133 63.346 63.200 0.023 0.000 0.766 393 S HN 0.541 nan 8.310 nan 0.000 0.533 394 D N 1.853 122.288 120.400 0.059 0.000 2.349 394 D HA 0.132 4.772 4.640 0.000 0.000 0.215 394 D C 0.633 177.041 176.300 0.179 0.000 1.016 394 D CA 0.231 54.297 54.000 0.109 0.000 0.870 394 D CB -0.018 40.829 40.800 0.078 0.000 0.917 394 D HN 0.442 nan 8.370 nan 0.000 0.524 395 S N 0.450 116.214 115.700 0.106 0.000 2.537 395 S HA 0.037 4.507 4.470 0.000 0.000 0.286 395 S C 1.530 176.136 174.600 0.010 0.000 1.299 395 S CA -0.411 57.836 58.200 0.079 0.000 1.067 395 S CB 0.408 63.604 63.200 -0.007 0.000 0.864 395 S HN 0.109 nan 8.310 nan 0.000 0.494 396 L N 5.360 126.537 121.223 -0.077 0.000 2.109 396 L HA -0.061 4.279 4.340 0.000 0.000 0.207 396 L C 2.247 178.970 176.870 -0.244 0.000 1.086 396 L CA 1.048 55.786 54.840 -0.170 0.000 0.760 396 L CB -0.445 41.436 42.059 -0.297 0.000 0.910 396 L HN 0.736 nan 8.230 nan 0.000 0.437 397 I N -0.299 119.922 120.570 -0.581 0.000 2.163 397 I HA -0.292 3.878 4.170 0.000 0.000 0.243 397 I C 2.511 178.468 176.117 -0.267 0.000 1.085 397 I CA 1.642 62.413 61.300 -0.882 0.000 1.347 397 I CB -0.532 36.891 38.000 -0.961 0.000 1.044 397 I HN 0.260 nan 8.210 nan 0.000 0.408 398 T N -0.050 114.415 114.554 -0.149 0.000 2.746 398 T HA -0.159 4.191 4.350 0.000 0.000 0.267 398 T C 1.894 176.602 174.700 0.014 0.000 1.039 398 T CA 1.956 64.036 62.100 -0.033 0.000 1.142 398 T CB -0.352 68.504 68.868 -0.020 0.000 0.866 398 T HN 0.374 nan 8.240 nan 0.000 0.444 399 T N 1.886 116.449 114.554 0.014 0.000 2.684 399 T HA -0.093 4.257 4.350 0.000 0.000 0.267 399 T C 2.184 176.936 174.700 0.087 0.000 1.036 399 T CA 1.141 63.269 62.100 0.048 0.000 1.148 399 T CB -0.552 68.344 68.868 0.048 0.000 0.863 399 T HN 0.160 nan 8.240 nan 0.000 0.436 400 V N 1.082 121.087 119.914 0.151 0.000 2.307 400 V HA -0.135 3.985 4.120 0.000 0.000 0.245 400 V C 2.681 178.896 176.094 0.201 0.000 1.045 400 V CA 1.244 63.680 62.300 0.227 0.000 1.024 400 V CB -0.760 31.358 31.823 0.492 0.000 0.651 400 V HN 0.294 nan 8.190 nan 0.000 0.449 401 V N 0.860 120.919 119.914 0.241 0.000 2.287 401 V HA -0.281 3.840 4.120 0.000 0.000 0.248 401 V C 2.376 178.535 176.094 0.108 0.000 1.053 401 V CA 2.314 64.765 62.300 0.252 0.000 1.027 401 V CB -0.872 31.127 31.823 0.293 0.000 0.646 401 V HN 0.577 nan 8.190 nan 0.000 0.447 402 N N 0.526 119.265 118.700 0.066 0.000 2.120 402 N HA -0.102 4.638 4.740 0.000 0.000 0.188 402 N C 1.874 177.400 175.510 0.027 0.000 1.024 402 N CA 1.678 54.743 53.050 0.026 0.000 0.852 402 N CB -0.615 37.886 38.487 0.022 0.000 1.003 402 N HN 0.488 nan 8.380 nan 0.000 0.424 403 A N 0.921 123.766 122.820 0.041 0.000 1.972 403 A HA -0.034 4.286 4.320 0.000 0.000 0.219 403 A C 2.183 179.770 177.584 0.005 0.000 1.169 403 A CA 0.872 52.926 52.037 0.028 0.000 0.635 403 A CB -0.613 18.410 19.000 0.038 0.000 0.810 403 A HN 0.246 nan 8.150 nan 0.000 0.446 404 L N -1.852 119.367 121.223 -0.006 0.000 2.478 404 L HA 0.161 4.501 4.340 0.000 0.000 0.223 404 L C 1.671 178.547 176.870 0.010 0.000 1.140 404 L CA 0.679 55.473 54.840 -0.077 0.000 0.842 404 L CB -0.083 41.868 42.059 -0.180 0.000 0.953 404 L HN 0.592 nan 8.230 nan 0.000 0.452 405 G N -1.121 107.691 108.800 0.020 0.000 2.198 405 G HA2 0.072 4.032 3.960 0.000 0.000 0.156 405 G HA3 0.072 4.032 3.960 0.000 0.000 0.156 405 G C 0.523 175.407 174.900 -0.026 0.000 1.012 405 G CA -0.331 44.783 45.100 0.022 0.000 0.692 405 G HN 0.726 nan 8.290 nan 0.000 0.492 406 G N -1.301 107.462 108.800 -0.063 0.000 2.757 406 G HA2 0.259 4.219 3.960 0.000 0.000 0.638 406 G HA3 0.259 4.219 3.960 0.000 0.000 0.638 406 G C 1.080 175.702 174.900 -0.463 0.000 1.344 406 G CA 0.963 45.955 45.100 -0.181 0.000 0.855 406 G HN 1.856 nan 8.290 nan 0.000 0.537 407 T N -2.175 111.990 114.554 -0.648 0.000 2.946 407 T HA 0.091 4.441 4.350 0.000 0.000 0.271 407 T C 2.488 176.806 174.700 -0.637 0.000 1.104 407 T CA 2.013 63.412 62.100 -1.168 0.000 1.114 407 T CB -0.400 68.108 68.868 -0.600 0.000 0.867 407 T HN 2.005 nan 8.240 nan 0.000 0.513 408 G N 1.383 110.001 108.800 -0.305 0.000 2.509 408 G HA2 0.002 3.962 3.960 0.000 0.000 0.218 408 G HA3 0.002 3.962 3.960 0.000 0.000 0.218 408 G C 1.455 176.334 174.900 -0.035 0.000 1.124 408 G CA 0.826 45.852 45.100 -0.123 0.000 0.776 408 G HN 0.792 nan 8.290 nan 0.000 0.547 409 V N -3.325 116.586 119.914 -0.006 0.000 3.596 409 V HA 0.450 4.570 4.120 0.000 0.000 0.289 409 V C 0.413 176.706 176.094 0.332 0.000 1.336 409 V CA -1.079 61.319 62.300 0.163 0.000 1.137 409 V CB -0.886 31.109 31.823 0.287 0.000 0.966 409 V HN -0.045 nan 8.190 nan 0.000 0.428 410 F N 2.427 122.444 119.950 0.112 0.000 2.459 410 F HA 0.375 4.902 4.527 0.000 0.000 0.346 410 F C 1.000 176.828 175.800 0.047 0.000 1.128 410 F CA -1.427 56.635 58.000 0.102 0.000 1.268 410 F CB 0.494 39.541 39.000 0.079 0.000 1.161 410 F HN 0.321 nan 8.300 nan 0.000 0.583 411 E N 2.513 122.829 120.200 0.192 0.000 2.414 411 E HA -0.013 4.337 4.350 0.000 0.000 0.263 411 E C -0.932 175.727 176.600 0.099 0.000 1.000 411 E CA -0.411 56.041 56.400 0.088 0.000 0.914 411 E CB 0.525 30.250 29.700 0.042 0.000 0.948 411 E HN 0.384 nan 8.360 nan 0.000 0.444 412 Q N 2.368 122.211 119.800 0.072 0.000 2.325 412 Q HA 0.334 4.674 4.340 0.000 0.000 0.262 412 Q C -1.250 174.774 176.000 0.040 0.000 0.968 412 Q CA -0.420 55.419 55.803 0.059 0.000 0.877 412 Q CB 1.918 30.686 28.738 0.050 0.000 1.253 412 Q HN 0.412 nan 8.270 nan 0.000 0.448 413 S N 2.305 118.022 115.700 0.028 0.000 2.652 413 S HA 0.140 4.610 4.470 0.000 0.000 0.273 413 S C -1.040 173.566 174.600 0.009 0.000 1.172 413 S CA -0.543 57.675 58.200 0.029 0.000 1.009 413 S CB 1.076 64.314 63.200 0.063 0.000 1.094 413 S HN 0.615 nan 8.310 nan 0.000 0.471 414 Q N 3.269 123.072 119.800 0.005 0.000 2.364 414 Q HA 0.250 4.590 4.340 0.000 0.000 0.267 414 Q C 0.532 176.531 176.000 -0.001 0.000 0.999 414 Q CA -0.193 55.608 55.803 -0.005 0.000 0.886 414 Q CB 0.492 29.224 28.738 -0.009 0.000 1.243 414 Q HN 0.767 nan 8.270 nan 0.000 0.415 415 N N 1.572 120.274 118.700 0.002 0.000 2.364 415 N HA 0.135 4.876 4.740 0.000 0.000 0.264 415 N C -1.074 174.466 175.510 0.050 0.000 1.263 415 N CA -0.544 52.529 53.050 0.037 0.000 0.959 415 N CB 0.573 39.081 38.487 0.034 0.000 1.204 415 N HN 0.521 nan 8.380 nan 0.000 0.550 416 E N -0.924 119.358 120.200 0.137 0.000 2.166 416 E HA 0.355 4.705 4.350 0.000 0.000 0.275 416 E C -0.501 176.249 176.600 0.250 0.000 0.941 416 E CA -0.372 56.108 56.400 0.134 0.000 0.784 416 E CB 0.814 30.617 29.700 0.172 0.000 1.115 416 E HN 0.661 nan 8.360 nan 0.000 0.399 417 L N 2.328 123.649 121.223 0.162 0.000 2.731 417 L HA 0.358 4.698 4.340 0.000 0.000 0.240 417 L C 0.045 177.144 176.870 0.382 0.000 1.120 417 L CA -0.071 54.943 54.840 0.290 0.000 0.913 417 L CB 0.566 42.685 42.059 0.100 0.000 1.213 417 L HN 0.459 nan 8.230 nan 0.000 0.515 418 D N -0.242 120.207 120.400 0.081 0.000 2.349 418 D HA 0.226 4.866 4.640 0.000 0.000 0.232 418 D C -1.200 174.952 176.300 -0.247 0.000 1.071 418 D CA -0.241 53.772 54.000 0.022 0.000 0.832 418 D CB 0.706 41.500 40.800 -0.010 0.000 1.086 418 D HN -0.089 nan 8.370 nan 0.000 0.504 419 Y N 4.879 125.244 120.300 0.108 0.000 2.837 419 Y HA 0.266 4.817 4.550 0.000 0.000 0.356 419 Y C -1.400 174.535 175.900 0.059 0.000 1.035 419 Y CA -1.749 56.418 58.100 0.111 0.000 1.165 419 Y CB 1.624 40.104 38.460 0.034 0.000 1.147 419 Y HN 0.370 nan 8.280 nan 0.000 0.628 420 P HA -0.153 nan 4.420 nan 0.000 0.223 420 P C 0.746 178.081 177.300 0.058 0.000 1.144 420 P CA 1.368 64.500 63.100 0.054 0.000 0.783 420 P CB 0.378 32.085 31.700 0.012 0.000 0.771 421 V N -3.957 116.019 119.914 0.103 0.000 3.085 421 V HA 0.313 4.433 4.120 0.000 0.000 0.345 421 V C 0.749 176.867 176.094 0.040 0.000 1.397 421 V CA -0.636 61.707 62.300 0.071 0.000 1.165 421 V CB -0.566 31.314 31.823 0.096 0.000 1.153 421 V HN -0.005 nan 8.190 nan 0.000 0.495 422 S N 1.652 117.377 115.700 0.041 0.000 2.562 422 S HA 0.121 4.592 4.470 0.000 0.000 0.281 422 S C 1.350 175.864 174.600 -0.144 0.000 1.333 422 S CA 0.484 58.661 58.200 -0.037 0.000 1.052 422 S CB 1.247 64.443 63.200 -0.007 0.000 0.884 422 S HN 0.821 nan 8.310 nan 0.000 0.506 423 Q N 2.910 122.519 119.800 -0.319 0.000 2.436 423 Q HA -0.016 4.324 4.340 0.000 0.000 0.209 423 Q C -0.699 175.011 176.000 -0.484 0.000 0.965 423 Q CA 0.926 56.476 55.803 -0.422 0.000 0.910 423 Q CB -0.266 28.132 28.738 -0.566 0.000 0.980 423 Q HN 0.740 nan 8.270 nan 0.000 0.491 424 Y N 2.465 122.683 120.300 -0.136 0.000 2.452 424 Y HA 0.120 4.670 4.550 0.000 0.000 0.348 424 Y C 0.582 176.379 175.900 -0.172 0.000 0.985 424 Y CA -1.065 56.927 58.100 -0.180 0.000 1.214 424 Y CB 0.824 39.126 38.460 -0.263 0.000 1.136 424 Y HN 0.044 nan 8.280 nan 0.000 0.523 425 D N 1.659 122.050 120.400 -0.015 0.000 2.123 425 D HA -0.222 4.418 4.640 0.000 0.000 0.196 425 D C 1.603 177.862 176.300 -0.068 0.000 0.992 425 D CA 1.770 55.746 54.000 -0.041 0.000 0.833 425 D CB -0.039 40.744 40.800 -0.027 0.000 0.954 425 D HN 0.639 nan 8.370 nan 0.000 0.455 426 N N 1.364 119.999 118.700 -0.109 0.000 2.106 426 N HA -0.146 4.594 4.740 0.000 0.000 0.188 426 N C 2.102 177.488 175.510 -0.207 0.000 1.029 426 N CA 0.612 53.569 53.050 -0.156 0.000 0.848 426 N CB -1.043 37.308 38.487 -0.226 0.000 1.007 426 N HN 0.276 nan 8.380 nan 0.000 0.423 427 L N 0.079 121.132 121.223 -0.283 0.000 2.156 427 L HA 0.065 4.405 4.340 0.000 0.000 0.208 427 L C 2.803 179.487 176.870 -0.310 0.000 1.095 427 L CA 0.829 55.389 54.840 -0.467 0.000 0.770 427 L CB -0.157 41.558 42.059 -0.574 0.000 0.914 427 L HN 0.110 nan 8.230 nan 0.000 0.439 428 R N -0.099 120.314 120.500 -0.146 0.000 2.152 428 R HA -0.133 4.207 4.340 0.000 0.000 0.232 428 R C 0.519 176.799 176.300 -0.033 0.000 1.117 428 R CA 1.377 57.445 56.100 -0.053 0.000 0.981 428 R CB -0.011 30.269 30.300 -0.032 0.000 0.870 428 R HN 0.375 nan 8.270 nan 0.000 0.451 429 N N -0.472 118.196 118.700 -0.054 0.000 2.376 429 N HA 0.144 4.885 4.740 0.000 0.000 0.249 429 N C -0.110 175.399 175.510 -0.001 0.000 1.140 429 N CA 0.713 53.751 53.050 -0.020 0.000 0.870 429 N CB 1.146 39.621 38.487 -0.021 0.000 1.124 429 N HN 0.374 nan 8.380 nan 0.000 0.505 430 G N 0.806 109.612 108.800 0.011 0.000 2.155 430 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 430 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 430 G C 0.378 175.374 174.900 0.161 0.000 0.983 430 G CA 0.461 45.643 45.100 0.137 0.000 0.676 430 G HN 0.401 nan 8.290 nan 0.000 0.528 431 M N -0.605 118.991 119.600 -0.007 0.000 2.573 431 M HA -0.148 4.332 4.480 0.000 0.000 0.184 431 M C 0.488 176.805 176.300 0.027 0.000 0.953 431 M CA 0.392 55.686 55.300 -0.011 0.000 0.592 431 M CB -1.121 31.526 32.600 0.079 0.000 1.151 431 M HN 0.503 nan 8.290 nan 0.000 0.850 432 Q N 1.078 120.882 119.800 0.006 0.000 2.300 432 Q HA 0.477 4.817 4.340 0.000 0.000 0.280 432 Q C 0.893 176.893 176.000 0.000 0.000 1.033 432 Q CA 1.022 56.830 55.803 0.009 0.000 0.903 432 Q CB 0.525 29.266 28.738 0.004 0.000 1.195 432 Q HN 0.710 nan 8.270 nan 0.000 0.386 433 T N 0.000 114.554 114.554 -0.000 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 433 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658