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 3chf_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 0.000 177.591 177.584 0.012 0.000 1.274 39 A CA 0.000 52.045 52.037 0.014 0.000 0.836 39 A CB 0.000 19.004 19.000 0.007 0.000 0.831 40 S N 0.561 116.272 115.700 0.019 0.000 2.547 40 S HA 0.842 5.312 4.470 0.000 0.000 0.270 40 S C -0.048 174.560 174.600 0.012 0.000 1.150 40 S CA -0.010 58.197 58.200 0.011 0.000 0.850 40 S CB 1.119 64.324 63.200 0.008 0.000 1.118 40 S HN 2.122 nan 8.310 nan 0.000 0.461 41 S N 0.967 116.663 115.700 -0.007 0.000 2.608 41 S HA 0.892 5.362 4.470 0.000 0.000 0.261 41 S C 0.734 175.306 174.600 -0.047 0.000 1.314 41 S CA 0.106 58.292 58.200 -0.024 0.000 0.992 41 S CB 0.351 63.525 63.200 -0.043 0.000 0.935 41 S HN 2.353 nan 8.310 nan 0.000 0.564 42 G N -0.517 108.226 108.800 -0.095 0.000 2.343 42 G HA2 0.333 4.293 3.960 0.000 0.000 0.289 42 G HA3 0.333 4.293 3.960 0.000 0.000 0.289 42 G C -1.820 172.977 174.900 -0.172 0.000 1.295 42 G CA -1.049 43.950 45.100 -0.167 0.000 0.869 42 G HN 0.630 nan 8.290 nan 0.000 0.522 43 Y N 0.830 121.182 120.300 0.087 0.000 2.326 43 Y HA 0.609 5.159 4.550 0.000 0.000 0.333 43 Y C 1.557 177.413 175.900 -0.073 0.000 1.240 43 Y CA 0.060 58.178 58.100 0.030 0.000 1.365 43 Y CB 0.704 39.227 38.460 0.105 0.000 1.289 43 Y HN 0.355 nan 8.280 nan 0.000 0.548 44 R N 0.474 120.968 120.500 -0.010 0.000 2.668 44 R HA 0.595 4.935 4.340 0.000 0.000 0.279 44 R C -0.761 175.403 176.300 -0.227 0.000 0.976 44 R CA -0.931 55.048 56.100 -0.201 0.000 0.978 44 R CB 1.685 31.735 30.300 -0.417 0.000 1.133 44 R HN 0.552 nan 8.270 nan 0.000 0.484 45 S N 1.650 117.177 115.700 -0.288 0.000 2.745 45 S HA 0.369 4.840 4.470 0.000 0.000 0.283 45 S C -1.023 173.630 174.600 0.087 0.000 1.170 45 S CA -0.623 57.520 58.200 -0.096 0.000 1.119 45 S CB 0.735 63.754 63.200 -0.302 0.000 1.035 45 S HN 0.300 nan 8.310 nan 0.000 0.483 46 V N 4.942 124.954 119.914 0.164 0.000 2.555 46 V HA 0.784 4.904 4.120 0.000 0.000 0.302 46 V C -0.247 176.056 176.094 0.348 0.000 1.038 46 V CA -0.678 61.745 62.300 0.206 0.000 0.887 46 V CB 1.654 33.534 31.823 0.096 0.000 0.991 46 V HN 0.618 nan 8.190 nan 0.000 0.434 47 V N 4.794 124.886 119.914 0.297 0.000 2.888 47 V HA 0.579 4.699 4.120 0.000 0.000 0.309 47 V C -1.692 174.556 176.094 0.258 0.000 1.114 47 V CA -0.559 61.974 62.300 0.388 0.000 0.940 47 V CB 2.388 34.443 31.823 0.387 0.000 1.021 47 V HN 0.748 nan 8.190 nan 0.000 0.426 48 Y N 5.184 125.696 120.300 0.354 0.000 2.316 48 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 48 Y C -0.264 175.735 175.900 0.166 0.000 1.083 48 Y CA 0.021 58.293 58.100 0.287 0.000 1.206 48 Y CB 1.456 40.197 38.460 0.468 0.000 1.195 48 Y HN 0.628 nan 8.280 nan 0.000 0.497 49 F N 5.230 125.237 119.950 0.094 0.000 2.402 49 F HA 0.559 5.086 4.527 0.000 0.000 0.355 49 F C -0.706 174.915 175.800 -0.299 0.000 1.123 49 F CA -1.279 56.700 58.000 -0.035 0.000 1.021 49 F CB 0.587 39.620 39.000 0.054 0.000 1.160 49 F HN 0.230 nan 8.300 nan 0.000 0.451 50 V N 4.435 123.711 119.914 -1.064 0.000 2.465 50 V HA 0.277 4.397 4.120 0.000 0.000 0.279 50 V C 0.804 176.079 176.094 -1.364 0.000 1.045 50 V CA -0.520 60.941 62.300 -1.398 0.000 0.938 50 V CB 1.176 31.696 31.823 -2.173 0.000 0.986 50 V HN 0.872 nan 8.190 nan 0.000 0.467 51 N N 4.397 122.581 118.700 -0.859 0.000 2.453 51 N HA -0.162 4.578 4.740 0.000 0.000 0.183 51 N C 1.136 176.556 175.510 -0.150 0.000 1.041 51 N CA 1.733 54.585 53.050 -0.330 0.000 0.900 51 N CB -0.648 37.749 38.487 -0.151 0.000 0.961 51 N HN 0.989 nan 8.380 nan 0.000 0.443 52 W N -0.966 120.275 121.300 -0.097 0.000 3.180 52 W HA 0.586 5.246 4.660 0.000 0.000 0.254 52 W C 1.629 178.085 176.519 -0.106 0.000 1.318 52 W CA -0.131 57.261 57.345 0.078 0.000 1.608 52 W CB -0.430 29.113 29.460 0.138 0.000 1.124 52 W HN 0.111 nan 8.180 nan 0.000 0.694 53 A N 2.415 124.881 122.820 -0.590 0.000 2.067 53 A HA -0.127 4.193 4.320 0.000 0.000 0.219 53 A C 1.974 179.404 177.584 -0.257 0.000 1.158 53 A CA 1.533 53.252 52.037 -0.531 0.000 0.661 53 A CB -1.033 17.511 19.000 -0.760 0.000 0.801 53 A HN 0.705 nan 8.150 nan 0.000 0.452 54 I N -4.295 116.129 120.570 -0.243 0.000 3.001 54 I HA -0.066 4.104 4.170 0.000 0.000 0.268 54 I C 1.662 177.667 176.117 -0.187 0.000 1.267 54 I CA 0.642 61.839 61.300 -0.172 0.000 1.472 54 I CB -0.351 37.531 38.000 -0.197 0.000 1.089 54 I HN 0.242 nan 8.210 nan 0.000 0.468 55 Y N 2.153 122.495 120.300 0.069 0.000 3.173 55 Y HA 0.363 4.913 4.550 0.000 0.000 0.210 55 Y C 2.718 178.605 175.900 -0.022 0.000 0.894 55 Y CA 1.113 59.248 58.100 0.059 0.000 0.986 55 Y CB -1.346 37.159 38.460 0.075 0.000 1.094 55 Y HN -0.075 nan 8.280 nan 0.000 0.463 56 G N -0.022 108.848 108.800 0.117 0.000 2.442 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 56 G C 1.538 176.262 174.900 -0.294 0.000 1.141 56 G CA 0.935 46.025 45.100 -0.017 0.000 0.763 56 G HN 0.313 nan 8.290 nan 0.000 0.554 57 R N -0.332 119.789 120.500 -0.632 0.000 2.280 57 R HA 0.007 4.347 4.340 0.000 0.000 0.207 57 R C 1.177 177.399 176.300 -0.129 0.000 1.043 57 R CA 0.464 56.183 56.100 -0.635 0.000 1.006 57 R CB -0.195 29.670 30.300 -0.725 0.000 0.885 57 R HN 0.363 nan 8.270 nan 0.000 0.467 58 N N 0.854 119.530 118.700 -0.039 0.000 2.716 58 N HA -0.261 4.479 4.740 0.000 0.000 0.250 58 N C -1.353 174.229 175.510 0.120 0.000 1.033 58 N CA 0.784 53.873 53.050 0.065 0.000 0.727 58 N CB -1.273 37.274 38.487 0.101 0.000 0.950 58 N HN 0.465 nan 8.380 nan 0.000 0.541 59 H N 0.094 119.144 119.070 -0.033 0.000 2.505 59 H HA 0.673 5.229 4.556 0.000 0.000 0.338 59 H C -0.478 174.946 175.328 0.158 0.000 1.057 59 H CA -0.618 55.443 56.048 0.020 0.000 1.202 59 H CB 0.625 30.336 29.762 -0.086 0.000 1.466 59 H HN 0.338 nan 8.280 nan 0.000 0.499 60 N N 4.651 123.288 118.700 -0.104 0.000 2.381 60 N HA 0.255 4.995 4.740 0.000 0.000 0.294 60 N C -2.116 173.213 175.510 -0.301 0.000 1.216 60 N CA -1.824 51.216 53.050 -0.017 0.000 0.803 60 N CB 1.826 40.362 38.487 0.081 0.000 1.372 60 N HN 0.372 nan 8.380 nan 0.000 0.500 61 P HA -0.164 nan 4.420 nan 0.000 0.217 61 P C 0.512 177.568 177.300 -0.407 0.000 1.148 61 P CA 1.427 64.114 63.100 -0.688 0.000 0.828 61 P CB 0.238 31.507 31.700 -0.718 0.000 0.783 62 Q N -0.801 118.784 119.800 -0.358 0.000 2.364 62 Q HA -0.139 4.202 4.340 0.000 0.000 0.209 62 Q C 1.414 177.322 176.000 -0.153 0.000 0.977 62 Q CA 1.158 56.811 55.803 -0.250 0.000 0.885 62 Q CB -0.743 27.847 28.738 -0.246 0.000 0.941 62 Q HN 0.350 nan 8.270 nan 0.000 0.464 63 D N -0.391 119.921 120.400 -0.148 0.000 2.347 63 D HA 0.015 4.656 4.640 0.000 0.000 0.213 63 D C 0.088 176.400 176.300 0.021 0.000 0.985 63 D CA 0.190 54.169 54.000 -0.035 0.000 0.879 63 D CB 0.204 41.023 40.800 0.032 0.000 0.919 63 D HN 0.265 nan 8.370 nan 0.000 0.526 64 L N 2.643 123.845 121.223 -0.036 0.000 2.485 64 L HA 0.074 4.414 4.340 0.000 0.000 0.275 64 L C -1.624 175.258 176.870 0.020 0.000 1.207 64 L CA -1.030 53.831 54.840 0.035 0.000 0.855 64 L CB 0.116 42.167 42.059 -0.013 0.000 1.114 64 L HN -0.175 nan 8.230 nan 0.000 0.485 65 P HA 0.022 nan 4.420 nan 0.000 0.225 65 P C 0.965 178.289 177.300 0.040 0.000 1.813 65 P CA -0.211 62.906 63.100 0.029 0.000 1.013 65 P CB 0.203 31.914 31.700 0.019 0.000 1.961 66 V N -0.807 119.119 119.914 0.019 0.000 2.568 66 V HA -0.196 3.924 4.120 0.000 0.000 0.253 66 V C 1.830 177.958 176.094 0.056 0.000 1.072 66 V CA 1.539 63.852 62.300 0.022 0.000 1.084 66 V CB -1.140 30.670 31.823 -0.022 0.000 0.676 66 V HN 0.122 nan 8.190 nan 0.000 0.469 67 E N 0.882 121.116 120.200 0.056 0.000 2.427 67 E HA 0.004 4.354 4.350 0.000 0.000 0.196 67 E C 1.960 178.660 176.600 0.166 0.000 1.028 67 E CA 0.642 57.090 56.400 0.079 0.000 0.864 67 E CB -0.114 29.608 29.700 0.037 0.000 0.813 67 E HN 0.697 nan 8.360 nan 0.000 0.514 68 R N -0.042 120.573 120.500 0.192 0.000 2.507 68 R HA 0.330 4.670 4.340 0.000 0.000 0.298 68 R C 0.114 176.650 176.300 0.394 0.000 0.999 68 R CA -0.038 56.265 56.100 0.338 0.000 1.082 68 R CB 0.616 31.029 30.300 0.189 0.000 1.246 68 R HN -0.036 nan 8.270 nan 0.000 0.553 69 L N -0.815 120.558 121.223 0.249 0.000 2.354 69 L HA 0.378 4.718 4.340 0.000 0.000 0.264 69 L C 1.121 177.971 176.870 -0.035 0.000 1.008 69 L CA -0.498 54.385 54.840 0.071 0.000 0.819 69 L CB 2.346 44.461 42.059 0.092 0.000 1.339 69 L HN 0.012 nan 8.230 nan 0.000 0.420 70 T N -3.897 110.560 114.554 -0.161 0.000 2.978 70 T HA 0.235 4.585 4.350 0.000 0.000 0.248 70 T C 0.178 174.678 174.700 -0.334 0.000 1.018 70 T CA 0.197 62.163 62.100 -0.224 0.000 1.026 70 T CB 0.069 68.785 68.868 -0.253 0.000 1.032 70 T HN 0.552 nan 8.240 nan 0.000 0.485 71 H N -0.192 118.885 119.070 0.012 0.000 2.856 71 H HA 0.703 5.259 4.556 0.000 0.000 0.355 71 H C -1.522 173.852 175.328 0.078 0.000 1.079 71 H CA -0.731 55.365 56.048 0.080 0.000 1.240 71 H CB 2.135 31.994 29.762 0.161 0.000 1.701 71 H HN 0.028 nan 8.280 nan 0.000 0.527 72 V N 3.783 123.805 119.914 0.181 0.000 2.417 72 V HA 0.254 4.374 4.120 0.000 0.000 0.291 72 V C -0.819 175.344 176.094 0.116 0.000 1.024 72 V CA -0.731 61.653 62.300 0.141 0.000 0.861 72 V CB 1.381 33.267 31.823 0.105 0.000 0.985 72 V HN 0.438 nan 8.190 nan 0.000 0.436 73 L N 5.503 126.735 121.223 0.014 0.000 2.276 73 L HA 0.404 4.744 4.340 0.000 0.000 0.286 73 L C -0.529 176.396 176.870 0.091 0.000 1.024 73 L CA -0.449 54.344 54.840 -0.079 0.000 0.826 73 L CB 0.623 42.353 42.059 -0.549 0.000 1.211 73 L HN 0.613 nan 8.230 nan 0.000 0.422 74 Y N 3.584 123.884 120.300 0.000 0.000 2.486 74 Y HA 0.572 5.123 4.550 0.000 0.000 0.348 74 Y C 0.229 176.131 175.900 0.004 0.000 1.000 74 Y CA -0.512 57.630 58.100 0.070 0.000 1.253 74 Y CB 0.652 39.180 38.460 0.114 0.000 1.140 74 Y HN 0.679 nan 8.280 nan 0.000 0.526 75 A N 6.283 128.859 122.820 -0.405 0.000 2.337 75 A HA 0.787 5.107 4.320 0.000 0.000 0.329 75 A C -1.800 175.515 177.584 -0.448 0.000 1.146 75 A CA -0.463 51.204 52.037 -0.617 0.000 0.800 75 A CB 0.550 18.738 19.000 -1.354 0.000 1.220 75 A HN 0.626 nan 8.150 nan 0.000 0.472 76 F N 0.434 120.492 119.950 0.179 0.000 2.578 76 F HA 0.643 5.170 4.527 0.000 0.000 0.311 76 F C 0.591 176.527 175.800 0.227 0.000 1.094 76 F CA -0.419 57.725 58.000 0.239 0.000 0.923 76 F CB 2.205 41.396 39.000 0.318 0.000 1.230 76 F HN 0.773 nan 8.300 nan 0.000 0.450 77 A N 2.256 125.269 122.820 0.321 0.000 2.286 77 A HA 0.580 4.900 4.320 0.000 0.000 0.286 77 A C -0.286 177.218 177.584 -0.134 0.000 1.097 77 A CA -0.321 51.736 52.037 0.034 0.000 0.821 77 A CB 0.557 19.533 19.000 -0.039 0.000 1.076 77 A HN 0.713 nan 8.150 nan 0.000 0.490 78 N N -0.683 117.611 118.700 -0.677 0.000 2.563 78 N HA 0.676 5.416 4.740 0.000 0.000 0.288 78 N C -1.397 173.653 175.510 -0.767 0.000 1.246 78 N CA -0.436 52.006 53.050 -1.012 0.000 0.946 78 N CB 1.663 39.120 38.487 -1.717 0.000 1.213 78 N HN 0.350 nan 8.380 nan 0.000 0.578 79 V N 1.583 121.172 119.914 -0.540 0.000 2.686 79 V HA 0.464 4.584 4.120 0.000 0.000 0.306 79 V C -0.314 175.746 176.094 -0.058 0.000 1.065 79 V CA -0.973 61.176 62.300 -0.252 0.000 0.894 79 V CB 1.742 33.339 31.823 -0.377 0.000 1.004 79 V HN 0.506 nan 8.190 nan 0.000 0.424 80 R N 5.508 126.046 120.500 0.064 0.000 2.296 80 R HA 0.232 4.572 4.340 0.000 0.000 0.323 80 R C -1.599 174.663 176.300 -0.062 0.000 1.067 80 R CA -1.998 54.091 56.100 -0.019 0.000 0.946 80 R CB 1.038 31.286 30.300 -0.086 0.000 0.991 80 R HN 0.482 nan 8.270 nan 0.000 0.448 81 P HA -0.132 nan 4.420 nan 0.000 0.220 81 P C 0.328 177.591 177.300 -0.062 0.000 1.148 81 P CA 1.124 64.167 63.100 -0.096 0.000 0.803 81 P CB 0.546 32.181 31.700 -0.109 0.000 0.782 82 E N -0.511 119.655 120.200 -0.056 0.000 2.250 82 E HA -0.024 4.326 4.350 0.000 0.000 0.192 82 E C 1.866 178.448 176.600 -0.029 0.000 0.986 82 E CA 1.585 57.961 56.400 -0.041 0.000 0.849 82 E CB -0.617 29.055 29.700 -0.046 0.000 0.797 82 E HN 0.435 nan 8.360 nan 0.000 0.482 83 T N -4.206 110.330 114.554 -0.030 0.000 2.959 83 T HA 0.343 4.693 4.350 0.000 0.000 0.254 83 T C 1.520 176.231 174.700 0.020 0.000 1.003 83 T CA 0.694 62.785 62.100 -0.013 0.000 0.950 83 T CB 0.746 69.594 68.868 -0.034 0.000 1.090 83 T HN 0.173 nan 8.240 nan 0.000 0.503 84 G N 1.681 110.501 108.800 0.034 0.000 2.179 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 84 G C -0.148 174.807 174.900 0.092 0.000 0.977 84 G CA 0.301 45.474 45.100 0.122 0.000 0.641 84 G HN 0.887 nan 8.290 nan 0.000 0.533 85 E N 0.537 120.745 120.200 0.013 0.000 2.366 85 E HA 0.359 4.709 4.350 0.000 0.000 0.266 85 E C 0.225 176.813 176.600 -0.020 0.000 1.015 85 E CA -0.341 56.046 56.400 -0.021 0.000 0.906 85 E CB 0.597 30.266 29.700 -0.052 0.000 0.979 85 E HN 0.144 nan 8.360 nan 0.000 0.443 86 V N 6.516 126.339 119.914 -0.151 0.000 2.465 86 V HA 0.288 4.408 4.120 0.000 0.000 0.279 86 V C -0.619 175.477 176.094 0.002 0.000 1.045 86 V CA -0.253 61.898 62.300 -0.248 0.000 0.938 86 V CB 0.225 31.723 31.823 -0.542 0.000 0.986 86 V HN 0.597 nan 8.190 nan 0.000 0.467 87 Y N 3.282 123.471 120.300 -0.185 0.000 2.597 87 Y HA 0.774 5.324 4.550 0.000 0.000 0.340 87 Y C -0.913 174.957 175.900 -0.050 0.000 1.097 87 Y CA -2.008 56.031 58.100 -0.101 0.000 1.037 87 Y CB 1.342 39.741 38.460 -0.101 0.000 1.305 87 Y HN 0.359 nan 8.280 nan 0.000 0.463 88 M N 2.333 121.976 119.600 0.071 0.000 2.216 88 M HA 0.262 4.742 4.480 0.000 0.000 0.356 88 M C 0.702 177.061 176.300 0.097 0.000 1.205 88 M CA -0.027 55.317 55.300 0.073 0.000 1.122 88 M CB 1.089 33.796 32.600 0.178 0.000 1.571 88 M HN 0.991 nan 8.290 nan 0.000 0.464 89 T N -2.792 111.799 114.554 0.062 0.000 3.051 89 T HA 0.069 4.419 4.350 0.000 0.000 0.255 89 T C 0.354 175.175 174.700 0.202 0.000 1.085 89 T CA 0.238 62.405 62.100 0.112 0.000 1.109 89 T CB 0.216 69.127 68.868 0.071 0.000 0.921 89 T HN 0.559 nan 8.240 nan 0.000 0.488 90 D N 1.748 122.297 120.400 0.248 0.000 2.404 90 D HA 0.304 4.944 4.640 0.000 0.000 0.267 90 D C 1.221 177.699 176.300 0.298 0.000 1.194 90 D CA -0.175 54.006 54.000 0.302 0.000 0.910 90 D CB 1.372 42.403 40.800 0.384 0.000 1.090 90 D HN 0.228 nan 8.370 nan 0.000 0.511 91 S N 2.095 117.953 115.700 0.264 0.000 2.402 91 S HA -0.148 4.322 4.470 0.000 0.000 0.229 91 S C 1.910 176.649 174.600 0.231 0.000 1.021 91 S CA 0.142 58.475 58.200 0.223 0.000 0.974 91 S CB -0.439 62.880 63.200 0.198 0.000 0.800 91 S HN 0.628 nan 8.310 nan 0.000 0.484 92 W N 2.614 124.018 121.300 0.173 0.000 2.354 92 W HA 0.059 4.719 4.660 0.000 0.000 0.315 92 W C 2.678 179.297 176.519 0.166 0.000 1.206 92 W CA 1.580 59.028 57.345 0.172 0.000 1.290 92 W CB -0.740 28.838 29.460 0.197 0.000 1.152 92 W HN 0.353 nan 8.180 nan 0.000 0.489 93 A N 0.055 123.065 122.820 0.316 0.000 1.902 93 A HA -0.206 4.114 4.320 0.000 0.000 0.217 93 A C 1.728 179.343 177.584 0.051 0.000 1.181 93 A CA 2.119 54.222 52.037 0.110 0.000 0.623 93 A CB -0.974 18.197 19.000 0.284 0.000 0.818 93 A HN 0.327 nan 8.150 nan 0.000 0.443 94 D N -0.243 120.246 120.400 0.150 0.000 2.103 94 D HA -0.075 4.565 4.640 0.000 0.000 0.199 94 D C 1.742 177.999 176.300 -0.071 0.000 0.978 94 D CA 1.952 56.030 54.000 0.130 0.000 0.829 94 D CB -0.181 40.739 40.800 0.200 0.000 0.981 94 D HN 0.730 nan 8.370 nan 0.000 0.464 95 I N -3.372 117.138 120.570 -0.101 0.000 4.557 95 I HA 0.284 4.454 4.170 0.000 0.000 0.333 95 I C 1.028 177.053 176.117 -0.153 0.000 1.332 95 I CA -0.125 61.056 61.300 -0.198 0.000 1.240 95 I CB 0.487 38.347 38.000 -0.233 0.000 1.312 95 I HN -0.275 nan 8.210 nan 0.000 0.457 96 E N 1.979 122.071 120.200 -0.181 0.000 2.340 96 E HA 0.131 4.481 4.350 0.000 0.000 0.198 96 E C 0.578 176.963 176.600 -0.357 0.000 0.961 96 E CA -0.230 56.087 56.400 -0.139 0.000 0.905 96 E CB 0.462 30.172 29.700 0.016 0.000 0.884 96 E HN 0.291 nan 8.360 nan 0.000 0.491 97 K N 1.727 121.584 120.400 -0.905 0.000 2.484 97 K HA -0.035 4.285 4.320 0.000 0.000 0.280 97 K C -1.038 175.260 176.600 -0.505 0.000 1.013 97 K CA 0.218 55.878 56.287 -1.044 0.000 1.029 97 K CB 0.299 31.896 32.500 -1.505 0.000 0.902 97 K HN -0.041 nan 8.250 nan 0.000 0.481 98 H N 3.168 121.906 119.070 -0.552 0.000 2.556 98 H HA 0.190 4.746 4.556 0.000 0.000 0.310 98 H C -0.902 174.187 175.328 -0.399 0.000 1.057 98 H CA -0.244 55.450 56.048 -0.590 0.000 1.264 98 H CB 0.271 29.413 29.762 -1.034 0.000 1.404 98 H HN 0.431 nan 8.280 nan 0.000 0.462 99 Y N 3.632 123.831 120.300 -0.167 0.000 2.295 99 Y HA 0.104 4.654 4.550 0.000 0.000 0.331 99 Y C -0.894 174.976 175.900 -0.050 0.000 1.311 99 Y CA -2.027 56.025 58.100 -0.081 0.000 1.430 99 Y CB 0.047 38.444 38.460 -0.105 0.000 1.339 99 Y HN 0.592 nan 8.280 nan 0.000 0.552 100 P HA -0.186 nan 4.420 nan 0.000 0.217 100 P C 0.944 178.283 177.300 0.065 0.000 1.148 100 P CA 2.130 65.293 63.100 0.106 0.000 0.834 100 P CB 0.064 31.824 31.700 0.101 0.000 0.783 101 G N -1.701 107.127 108.800 0.048 0.000 3.314 101 G HA2 0.001 3.961 3.960 0.000 0.000 0.238 101 G HA3 0.001 3.961 3.960 0.000 0.000 0.238 101 G C -0.262 174.618 174.900 -0.033 0.000 1.184 101 G CA -0.102 45.003 45.100 0.009 0.000 0.806 101 G HN 0.163 nan 8.290 nan 0.000 0.536 102 D N 0.371 120.705 120.400 -0.110 0.000 2.193 102 D HA 0.320 4.960 4.640 0.000 0.000 0.244 102 D C -0.171 175.903 176.300 -0.378 0.000 1.064 102 D CA -0.071 53.754 54.000 -0.291 0.000 0.845 102 D CB 1.930 42.340 40.800 -0.651 0.000 1.148 102 D HN -0.005 nan 8.370 nan 0.000 0.464 103 S N 1.621 117.160 115.700 -0.268 0.000 2.564 103 S HA 0.088 4.558 4.470 0.000 0.000 0.278 103 S C 0.397 174.861 174.600 -0.228 0.000 1.333 103 S CA -0.371 57.744 58.200 -0.142 0.000 1.048 103 S CB 0.492 63.707 63.200 0.024 0.000 0.900 103 S HN 0.504 nan 8.310 nan 0.000 0.505 104 W N 2.062 123.380 121.300 0.030 0.000 2.996 104 W HA 0.171 4.831 4.660 0.000 0.000 0.270 104 W C 2.046 178.582 176.519 0.028 0.000 1.280 104 W CA 0.204 57.541 57.345 -0.013 0.000 1.549 104 W CB 0.167 29.569 29.460 -0.096 0.000 1.079 104 W HN 0.850 nan 8.180 nan 0.000 0.629 105 S N -1.939 113.901 115.700 0.233 0.000 2.629 105 S HA 0.115 4.585 4.470 0.000 0.000 0.236 105 S C -0.140 174.539 174.600 0.131 0.000 1.010 105 S CA -0.440 57.860 58.200 0.166 0.000 0.981 105 S CB -0.099 63.181 63.200 0.133 0.000 0.919 105 S HN -0.206 nan 8.310 nan 0.000 0.514 106 D N 4.032 124.514 120.400 0.136 0.000 2.455 106 D HA 0.270 4.910 4.640 0.000 0.000 0.241 106 D C 0.767 177.134 176.300 0.112 0.000 1.138 106 D CA 0.664 54.733 54.000 0.114 0.000 0.877 106 D CB 1.295 42.170 40.800 0.126 0.000 1.187 106 D HN 0.494 nan 8.370 nan 0.000 0.451 107 T N -0.725 113.877 114.554 0.079 0.000 2.849 107 T HA 0.625 4.975 4.350 0.000 0.000 0.284 107 T C 0.667 175.404 174.700 0.060 0.000 1.004 107 T CA -0.002 62.139 62.100 0.070 0.000 1.021 107 T CB 1.288 70.186 68.868 0.050 0.000 1.013 107 T HN 0.647 nan 8.240 nan 0.000 0.527 108 G N 1.004 109.836 108.800 0.054 0.000 2.525 108 G HA2 -0.037 3.923 3.960 0.000 0.000 0.685 108 G HA3 -0.037 3.923 3.960 0.000 0.000 0.685 108 G C -0.806 174.128 174.900 0.055 0.000 1.290 108 G CA -0.515 44.608 45.100 0.039 0.000 0.915 108 G HN 1.064 nan 8.290 nan 0.000 0.548 109 N N 1.237 119.961 118.700 0.040 0.000 2.645 109 N HA 0.364 5.104 4.740 0.000 0.000 0.233 109 N C -0.379 175.207 175.510 0.127 0.000 1.058 109 N CA -0.479 52.614 53.050 0.073 0.000 0.942 109 N CB -0.038 38.448 38.487 -0.002 0.000 1.210 109 N HN 0.544 nan 8.380 nan 0.000 0.512 110 N N 1.260 120.000 118.700 0.067 0.000 2.417 110 N HA 0.279 5.019 4.740 0.000 0.000 0.300 110 N C -1.138 174.078 175.510 -0.490 0.000 1.102 110 N CA -0.500 52.432 53.050 -0.198 0.000 0.886 110 N CB 2.351 40.633 38.487 -0.341 0.000 1.203 110 N HN 0.170 nan 8.380 nan 0.000 0.496 111 V N 2.433 121.820 119.914 -0.877 0.000 2.472 111 V HA 0.466 4.586 4.120 0.000 0.000 0.290 111 V C -1.059 174.383 176.094 -1.087 0.000 1.037 111 V CA 0.031 61.680 62.300 -1.084 0.000 0.908 111 V CB 0.371 31.339 31.823 -1.425 0.000 0.985 111 V HN 0.601 nan 8.190 nan 0.000 0.454 112 Y N 4.150 124.167 120.300 -0.472 0.000 3.171 112 Y HA 0.782 5.332 4.550 0.000 0.000 0.271 112 Y C 1.383 177.066 175.900 -0.361 0.000 1.865 112 Y CA 0.353 58.184 58.100 -0.448 0.000 0.855 112 Y CB -0.332 37.740 38.460 -0.647 0.000 1.298 112 Y HN 0.931 nan 8.280 nan 0.000 0.635 113 G N 0.332 109.058 108.800 -0.124 0.000 2.591 113 G HA2 -0.305 3.655 3.960 0.000 0.000 0.278 113 G HA3 -0.305 3.655 3.960 0.000 0.000 0.278 113 G C 0.966 175.853 174.900 -0.021 0.000 1.293 113 G CA 0.059 45.072 45.100 -0.144 0.000 0.930 113 G HN 0.799 nan 8.290 nan 0.000 0.562 114 C N -0.078 119.198 119.300 -0.039 0.000 2.422 114 C HA -0.024 4.436 4.460 0.000 0.000 0.279 114 C C 3.015 177.803 174.990 -0.336 0.000 1.305 114 C CA 1.103 60.048 59.018 -0.121 0.000 1.757 114 C CB -1.397 26.384 27.740 0.068 0.000 1.962 114 C HN 0.508 nan 8.230 nan 0.000 0.499 115 I N 1.562 121.905 120.570 -0.378 0.000 2.179 115 I HA -0.194 3.976 4.170 0.000 0.000 0.242 115 I C 2.550 178.413 176.117 -0.424 0.000 1.088 115 I CA 1.710 62.712 61.300 -0.496 0.000 1.357 115 I CB -1.326 36.362 38.000 -0.520 0.000 1.051 115 I HN 0.465 nan 8.210 nan 0.000 0.409 116 K N 0.608 120.783 120.400 -0.375 0.000 2.057 116 K HA -0.205 4.115 4.320 0.000 0.000 0.207 116 K C 2.093 178.545 176.600 -0.247 0.000 1.049 116 K CA 1.261 57.358 56.287 -0.317 0.000 0.931 116 K CB 0.078 32.393 32.500 -0.309 0.000 0.714 116 K HN 0.241 nan 8.250 nan 0.000 0.440 117 Q N 0.651 120.265 119.800 -0.309 0.000 2.124 117 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 117 Q C 2.250 178.061 176.000 -0.315 0.000 0.977 117 Q CA 1.161 56.750 55.803 -0.357 0.000 0.850 117 Q CB -0.180 28.236 28.738 -0.537 0.000 0.901 117 Q HN 0.400 nan 8.270 nan 0.000 0.429 118 L N -0.738 120.285 121.223 -0.332 0.000 2.056 118 L HA -0.178 4.162 4.340 0.000 0.000 0.207 118 L C 2.377 179.119 176.870 -0.212 0.000 1.078 118 L CA 1.108 55.771 54.840 -0.295 0.000 0.749 118 L CB -0.521 41.335 42.059 -0.338 0.000 0.901 118 L HN 0.148 nan 8.230 nan 0.000 0.433 119 Y N 0.576 120.686 120.300 -0.317 0.000 2.181 119 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 119 Y C 2.314 178.102 175.900 -0.187 0.000 1.146 119 Y CA 1.468 59.413 58.100 -0.258 0.000 1.164 119 Y CB -0.136 38.141 38.460 -0.305 0.000 0.982 119 Y HN -0.002 nan 8.280 nan 0.000 0.515 120 L N -0.468 120.671 121.223 -0.139 0.000 2.079 120 L HA -0.267 4.073 4.340 0.000 0.000 0.210 120 L C 2.379 179.118 176.870 -0.218 0.000 1.081 120 L CA 1.232 55.965 54.840 -0.178 0.000 0.752 120 L CB -0.608 41.372 42.059 -0.131 0.000 0.896 120 L HN 0.308 nan 8.230 nan 0.000 0.433 121 L N -0.495 120.601 121.223 -0.212 0.000 2.131 121 L HA -0.208 4.132 4.340 0.000 0.000 0.210 121 L C 2.482 179.245 176.870 -0.178 0.000 1.092 121 L CA 1.193 55.925 54.840 -0.180 0.000 0.759 121 L CB -0.438 41.516 42.059 -0.176 0.000 0.903 121 L HN 0.229 nan 8.230 nan 0.000 0.435 122 K N 0.231 120.489 120.400 -0.237 0.000 2.211 122 K HA -0.147 4.173 4.320 0.000 0.000 0.203 122 K C 1.950 178.412 176.600 -0.230 0.000 1.050 122 K CA 1.032 57.184 56.287 -0.224 0.000 0.945 122 K CB 0.036 32.374 32.500 -0.270 0.000 0.732 122 K HN 0.306 nan 8.250 nan 0.000 0.451 123 K N 0.188 120.420 120.400 -0.279 0.000 2.305 123 K HA -0.025 4.295 4.320 0.000 0.000 0.199 123 K C 1.983 178.506 176.600 -0.127 0.000 1.047 123 K CA 0.558 56.722 56.287 -0.205 0.000 0.976 123 K CB 0.249 32.622 32.500 -0.213 0.000 0.765 123 K HN 0.058 nan 8.250 nan 0.000 0.474 124 Q N 0.464 120.191 119.800 -0.121 0.000 2.137 124 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 124 Q C 0.366 176.330 176.000 -0.060 0.000 0.960 124 Q CA 0.917 56.671 55.803 -0.083 0.000 0.847 124 Q CB -0.045 28.643 28.738 -0.083 0.000 0.915 124 Q HN 0.114 nan 8.270 nan 0.000 0.448 125 N N 0.384 119.046 118.700 -0.063 0.000 2.576 125 N HA 0.110 4.850 4.740 0.000 0.000 0.269 125 N C 0.062 175.547 175.510 -0.041 0.000 1.058 125 N CA -0.168 52.861 53.050 -0.034 0.000 0.860 125 N CB 0.771 39.250 38.487 -0.013 0.000 1.249 125 N HN -0.214 nan 8.380 nan 0.000 0.525 126 R N 1.764 122.244 120.500 -0.033 0.000 2.285 126 R HA -0.002 4.338 4.340 0.000 0.000 0.213 126 R C 0.602 176.892 176.300 -0.017 0.000 1.068 126 R CA 0.495 56.576 56.100 -0.031 0.000 1.004 126 R CB -0.551 29.735 30.300 -0.024 0.000 0.873 126 R HN 0.546 nan 8.270 nan 0.000 0.467 127 N N 0.267 118.964 118.700 -0.005 0.000 2.336 127 N HA -0.025 4.715 4.740 0.000 0.000 0.189 127 N C -0.553 174.929 175.510 -0.045 0.000 1.113 127 N CA -0.037 53.012 53.050 -0.002 0.000 0.858 127 N CB 0.215 38.732 38.487 0.049 0.000 0.970 127 N HN -0.029 nan 8.380 nan 0.000 0.471 128 L N 1.211 122.408 121.223 -0.045 0.000 2.261 128 L HA 0.402 4.742 4.340 0.000 0.000 0.289 128 L C -0.755 176.076 176.870 -0.064 0.000 1.059 128 L CA -0.347 54.453 54.840 -0.066 0.000 0.816 128 L CB 0.386 42.420 42.059 -0.042 0.000 1.191 128 L HN -0.157 nan 8.230 nan 0.000 0.431 129 K N 3.329 123.661 120.400 -0.115 0.000 2.130 129 K HA 0.647 4.967 4.320 0.000 0.000 0.268 129 K C -1.128 175.526 176.600 0.091 0.000 0.983 129 K CA -0.379 55.909 56.287 0.002 0.000 0.893 129 K CB 1.926 34.426 32.500 -0.000 0.000 1.066 129 K HN 0.379 nan 8.250 nan 0.000 0.450 130 V N 4.563 124.574 119.914 0.161 0.000 2.378 130 V HA 0.400 4.520 4.120 0.000 0.000 0.288 130 V C -0.877 175.390 176.094 0.288 0.000 1.016 130 V CA -0.921 61.502 62.300 0.205 0.000 0.840 130 V CB 0.995 32.925 31.823 0.179 0.000 0.994 130 V HN 0.471 nan 8.190 nan 0.000 0.431 131 L N 4.828 126.148 121.223 0.163 0.000 2.330 131 L HA 0.608 4.948 4.340 0.000 0.000 0.271 131 L C -0.412 176.276 176.870 -0.303 0.000 1.013 131 L CA -0.557 54.279 54.840 -0.007 0.000 0.816 131 L CB 1.650 43.720 42.059 0.018 0.000 1.287 131 L HN 0.555 nan 8.230 nan 0.000 0.435 132 L N 1.170 121.989 121.223 -0.674 0.000 2.276 132 L HA 0.531 4.871 4.340 0.000 0.000 0.286 132 L C 0.089 176.854 176.870 -0.174 0.000 1.061 132 L CA 0.480 54.891 54.840 -0.715 0.000 0.807 132 L CB 1.213 42.666 42.059 -1.011 0.000 1.177 132 L HN 0.590 nan 8.230 nan 0.000 0.429 133 S N 5.760 121.478 115.700 0.030 0.000 2.457 133 S HA 0.653 5.123 4.470 0.000 0.000 0.289 133 S C -0.368 174.470 174.600 0.396 0.000 1.163 133 S CA -0.611 57.747 58.200 0.263 0.000 1.078 133 S CB 0.189 63.644 63.200 0.426 0.000 0.987 133 S HN 0.552 nan 8.310 nan 0.000 0.482 134 I N 4.899 125.711 120.570 0.402 0.000 2.378 134 I HA 0.636 4.806 4.170 0.000 0.000 0.291 134 I C 0.938 177.338 176.117 0.471 0.000 0.992 134 I CA -0.078 61.440 61.300 0.363 0.000 1.154 134 I CB 1.258 39.435 38.000 0.295 0.000 1.315 134 I HN 0.967 nan 8.210 nan 0.000 0.448 135 G N 4.197 113.152 108.800 0.259 0.000 2.637 135 G HA2 0.335 4.295 3.960 0.000 0.000 0.211 135 G HA3 0.335 4.295 3.960 0.000 0.000 0.211 135 G C 0.034 174.594 174.900 -0.566 0.000 1.213 135 G CA 0.064 45.223 45.100 0.099 0.000 1.207 135 G HN 1.553 nan 8.290 nan 0.000 0.559 136 G N -1.853 106.494 108.800 -0.754 0.000 2.707 136 G HA2 0.089 4.049 3.960 0.000 0.000 0.686 136 G HA3 0.089 4.049 3.960 0.000 0.000 0.686 136 G C 0.746 175.350 174.900 -0.493 0.000 1.315 136 G CA 0.499 44.856 45.100 -1.238 0.000 0.832 136 G HN 1.987 nan 8.290 nan 0.000 0.573 137 W N 0.291 121.319 121.300 -0.454 0.000 2.317 137 W HA -0.197 4.463 4.660 0.000 0.000 0.318 137 W C 2.198 178.558 176.519 -0.264 0.000 1.227 137 W CA 2.814 59.978 57.345 -0.301 0.000 1.269 137 W CB -0.709 28.632 29.460 -0.198 0.000 1.155 137 W HN 0.680 nan 8.180 nan 0.000 0.484 138 T N 0.499 114.828 114.554 -0.375 0.000 2.746 138 T HA -0.252 4.098 4.350 0.000 0.000 0.267 138 T C 1.326 175.806 174.700 -0.367 0.000 1.039 138 T CA 1.877 63.714 62.100 -0.439 0.000 1.142 138 T CB -0.727 67.881 68.868 -0.432 0.000 0.866 138 T HN 0.095 nan 8.240 nan 0.000 0.444 139 Y N 1.189 121.278 120.300 -0.352 0.000 2.544 139 Y HA 0.288 4.838 4.550 0.000 0.000 0.286 139 Y C 2.668 178.292 175.900 -0.461 0.000 1.141 139 Y CA -0.965 56.907 58.100 -0.380 0.000 1.299 139 Y CB -0.914 37.316 38.460 -0.382 0.000 1.030 139 Y HN 0.115 nan 8.280 nan 0.000 0.543 140 S N 0.697 116.224 115.700 -0.287 0.000 2.440 140 S HA -0.124 4.346 4.470 0.000 0.000 0.238 140 S C -0.603 173.829 174.600 -0.280 0.000 1.010 140 S CA 1.146 59.225 58.200 -0.201 0.000 0.972 140 S CB -0.950 62.141 63.200 -0.181 0.000 0.774 140 S HN 0.360 nan 8.310 nan 0.000 0.501 141 P HA 0.007 nan 4.420 nan 0.000 0.225 141 P C 0.840 177.986 177.300 -0.256 0.000 1.148 141 P CA 0.775 63.727 63.100 -0.247 0.000 0.779 141 P CB -0.064 31.505 31.700 -0.220 0.000 0.780 142 N N -1.778 116.716 118.700 -0.344 0.000 2.457 142 N HA 0.002 4.742 4.740 0.000 0.000 0.180 142 N C 1.281 176.516 175.510 -0.458 0.000 1.050 142 N CA 0.659 53.489 53.050 -0.367 0.000 0.906 142 N CB -0.536 37.719 38.487 -0.387 0.000 0.968 142 N HN 0.173 nan 8.380 nan 0.000 0.445 143 F N 1.916 121.485 119.950 -0.635 0.000 2.084 143 F HA -0.066 4.461 4.527 0.000 0.000 0.296 143 F C 2.480 177.729 175.800 -0.919 0.000 1.111 143 F CA 0.975 58.342 58.000 -1.054 0.000 1.224 143 F CB -0.868 36.779 39.000 -2.255 0.000 0.991 143 F HN -0.006 nan 8.300 nan 0.000 0.471 144 A N 0.667 123.208 122.820 -0.467 0.000 1.873 144 A HA -0.194 4.126 4.320 0.000 0.000 0.218 144 A C -0.028 177.515 177.584 -0.068 0.000 1.193 144 A CA 2.191 54.171 52.037 -0.095 0.000 0.629 144 A CB -2.217 16.824 19.000 0.068 0.000 0.826 144 A HN 0.281 nan 8.150 nan 0.000 0.447 145 P HA -0.074 nan 4.420 nan 0.000 0.216 145 P C 1.680 178.946 177.300 -0.057 0.000 1.153 145 P CA 1.847 64.912 63.100 -0.058 0.000 0.844 145 P CB -0.248 31.412 31.700 -0.067 0.000 0.787 146 A N 0.928 123.692 122.820 -0.093 0.000 1.908 146 A HA -0.109 4.211 4.320 0.000 0.000 0.218 146 A C 2.408 179.981 177.584 -0.019 0.000 1.181 146 A CA 2.411 54.422 52.037 -0.042 0.000 0.627 146 A CB -1.575 17.409 19.000 -0.027 0.000 0.818 146 A HN 0.255 nan 8.150 nan 0.000 0.445 147 A N -0.041 122.742 122.820 -0.061 0.000 2.208 147 A HA 0.187 4.507 4.320 0.000 0.000 0.209 147 A C 2.155 179.766 177.584 0.044 0.000 1.161 147 A CA 1.316 53.346 52.037 -0.013 0.000 0.782 147 A CB -0.702 18.308 19.000 0.017 0.000 0.816 147 A HN 0.926 nan 8.150 nan 0.000 0.477 148 S N -0.222 115.499 115.700 0.034 0.000 2.474 148 S HA -0.010 4.460 4.470 0.000 0.000 0.235 148 S C 0.978 175.603 174.600 0.041 0.000 0.997 148 S CA 1.017 59.246 58.200 0.047 0.000 0.949 148 S CB -0.810 62.411 63.200 0.035 0.000 0.766 148 S HN 0.792 nan 8.310 nan 0.000 0.517 149 T N -2.186 112.388 114.554 0.035 0.000 2.916 149 T HA 0.496 4.846 4.350 0.000 0.000 0.292 149 T C 0.194 174.918 174.700 0.039 0.000 1.055 149 T CA -0.399 61.722 62.100 0.034 0.000 1.009 149 T CB 1.764 70.648 68.868 0.027 0.000 1.118 149 T HN -0.057 nan 8.240 nan 0.000 0.497 150 D N 1.338 121.762 120.400 0.039 0.000 2.104 150 D HA -0.077 4.563 4.640 0.000 0.000 0.194 150 D C 2.269 178.597 176.300 0.046 0.000 0.994 150 D CA 2.055 56.081 54.000 0.042 0.000 0.830 150 D CB -0.395 40.427 40.800 0.037 0.000 0.959 150 D HN 0.745 nan 8.370 nan 0.000 0.452 151 A N -0.042 122.802 122.820 0.040 0.000 1.902 151 A HA 0.014 4.334 4.320 0.000 0.000 0.217 151 A C 2.372 179.988 177.584 0.054 0.000 1.181 151 A CA 2.056 54.117 52.037 0.041 0.000 0.623 151 A CB -1.336 17.682 19.000 0.029 0.000 0.818 151 A HN 0.372 nan 8.150 nan 0.000 0.443 152 G N -0.502 108.329 108.800 0.051 0.000 2.433 152 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 152 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 152 G C 1.769 176.734 174.900 0.108 0.000 1.186 152 G CA 0.910 46.050 45.100 0.068 0.000 0.779 152 G HN 0.563 nan 8.290 nan 0.000 0.543 153 R N 0.352 120.899 120.500 0.078 0.000 2.081 153 R HA -0.023 4.317 4.340 0.000 0.000 0.235 153 R C 2.653 179.031 176.300 0.131 0.000 1.131 153 R CA 1.413 57.557 56.100 0.075 0.000 0.960 153 R CB -0.236 30.090 30.300 0.043 0.000 0.856 153 R HN 0.310 nan 8.270 nan 0.000 0.436 154 K N 0.087 120.551 120.400 0.106 0.000 2.097 154 K HA -0.113 4.207 4.320 0.000 0.000 0.205 154 K C 1.822 178.495 176.600 0.123 0.000 1.050 154 K CA 1.276 57.627 56.287 0.107 0.000 0.938 154 K CB -0.142 32.403 32.500 0.075 0.000 0.718 154 K HN 0.042 nan 8.250 nan 0.000 0.442 155 N N 0.640 119.412 118.700 0.119 0.000 2.270 155 N HA -0.139 4.601 4.740 0.000 0.000 0.181 155 N C 1.469 177.062 175.510 0.138 0.000 1.016 155 N CA 0.731 53.841 53.050 0.100 0.000 0.870 155 N CB -0.117 38.411 38.487 0.069 0.000 0.979 155 N HN 0.069 nan 8.380 nan 0.000 0.431 156 F N 1.146 121.114 119.950 0.029 0.000 2.069 156 F HA -0.099 4.428 4.527 0.000 0.000 0.298 156 F C 2.159 177.986 175.800 0.045 0.000 1.113 156 F CA 1.744 59.767 58.000 0.038 0.000 1.214 156 F CB -0.808 38.225 39.000 0.056 0.000 0.978 156 F HN 0.105 nan 8.300 nan 0.000 0.474 157 A N 0.132 123.198 122.820 0.410 0.000 1.883 157 A HA -0.262 4.058 4.320 0.000 0.000 0.217 157 A C 2.337 179.994 177.584 0.122 0.000 1.186 157 A CA 2.039 54.238 52.037 0.270 0.000 0.624 157 A CB -0.956 18.168 19.000 0.206 0.000 0.822 157 A HN 0.492 nan 8.150 nan 0.000 0.444 158 K N -0.556 119.901 120.400 0.095 0.000 2.026 158 K HA -0.163 4.157 4.320 0.000 0.000 0.208 158 K C 2.183 178.786 176.600 0.005 0.000 1.048 158 K CA 2.087 58.404 56.287 0.049 0.000 0.929 158 K CB -0.355 32.174 32.500 0.049 0.000 0.713 158 K HN 0.646 nan 8.250 nan 0.000 0.439 159 T N -1.664 112.882 114.554 -0.014 0.000 2.904 159 T HA 0.033 4.383 4.350 0.000 0.000 0.267 159 T C 2.019 176.670 174.700 -0.082 0.000 1.059 159 T CA 0.868 62.939 62.100 -0.048 0.000 1.137 159 T CB -0.239 68.594 68.868 -0.058 0.000 0.879 159 T HN 0.241 nan 8.240 nan 0.000 0.467 160 A N 1.112 123.857 122.820 -0.124 0.000 1.898 160 A HA 0.137 4.457 4.320 0.000 0.000 0.216 160 A C 2.572 180.105 177.584 -0.084 0.000 1.181 160 A CA 1.331 53.285 52.037 -0.138 0.000 0.620 160 A CB -0.971 17.921 19.000 -0.181 0.000 0.819 160 A HN 0.405 nan 8.150 nan 0.000 0.442 161 V N 0.233 120.102 119.914 -0.074 0.000 2.515 161 V HA -0.191 3.929 4.120 0.000 0.000 0.250 161 V C 2.520 178.493 176.094 -0.202 0.000 1.058 161 V CA 2.265 64.477 62.300 -0.147 0.000 1.064 161 V CB -0.530 31.236 31.823 -0.095 0.000 0.675 161 V HN 0.632 nan 8.190 nan 0.000 0.461 162 K N 0.757 121.089 120.400 -0.113 0.000 2.057 162 K HA -0.101 4.219 4.320 0.000 0.000 0.206 162 K C 1.885 178.434 176.600 -0.085 0.000 1.050 162 K CA 1.627 57.855 56.287 -0.098 0.000 0.935 162 K CB -0.543 31.926 32.500 -0.051 0.000 0.715 162 K HN 0.397 nan 8.250 nan 0.000 0.439 163 L N 0.401 121.602 121.223 -0.037 0.000 2.046 163 L HA -0.157 4.183 4.340 0.000 0.000 0.208 163 L C 2.475 179.379 176.870 0.056 0.000 1.077 163 L CA 1.280 56.146 54.840 0.044 0.000 0.747 163 L CB -0.536 41.585 42.059 0.103 0.000 0.896 163 L HN 0.250 nan 8.230 nan 0.000 0.432 164 L N 0.115 121.351 121.223 0.021 0.000 2.012 164 L HA -0.290 4.050 4.340 0.000 0.000 0.210 164 L C 2.860 179.611 176.870 -0.199 0.000 1.073 164 L CA 1.860 56.695 54.840 -0.008 0.000 0.748 164 L CB -0.333 41.614 42.059 -0.185 0.000 0.891 164 L HN 0.424 nan 8.230 nan 0.000 0.431 165 Q N -1.653 117.955 119.800 -0.320 0.000 2.224 165 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 165 Q C 1.223 177.201 176.000 -0.038 0.000 0.970 165 Q CA 1.622 57.298 55.803 -0.212 0.000 0.865 165 Q CB -0.222 28.312 28.738 -0.341 0.000 0.922 165 Q HN 0.490 nan 8.270 nan 0.000 0.445 166 D N 1.005 121.338 120.400 -0.112 0.000 2.201 166 D HA 0.067 4.707 4.640 0.000 0.000 0.209 166 D C 1.738 177.958 176.300 -0.133 0.000 0.961 166 D CA 0.748 54.697 54.000 -0.084 0.000 0.861 166 D CB 0.213 40.979 40.800 -0.056 0.000 0.997 166 D HN 0.264 nan 8.370 nan 0.000 0.486 167 L N -0.280 120.755 121.223 -0.313 0.000 2.592 167 L HA 0.277 4.617 4.340 0.000 0.000 0.227 167 L C 1.014 177.264 176.870 -1.033 0.000 1.127 167 L CA 0.159 54.620 54.840 -0.631 0.000 0.884 167 L CB 0.036 41.683 42.059 -0.686 0.000 1.065 167 L HN 0.040 nan 8.230 nan 0.000 0.457 168 G N 0.289 108.408 108.800 -1.134 0.000 2.256 168 G HA2 -0.281 3.679 3.960 0.000 0.000 0.272 168 G HA3 -0.281 3.679 3.960 0.000 0.000 0.272 168 G C -0.119 174.251 174.900 -0.883 0.000 1.076 168 G CA -0.337 43.767 45.100 -1.659 0.000 0.882 168 G HN 0.110 nan 8.290 nan 0.000 0.497 169 F N -0.202 119.556 119.950 -0.321 0.000 2.380 169 F HA 0.460 4.987 4.527 0.000 0.000 0.321 169 F C 1.348 177.225 175.800 0.128 0.000 1.103 169 F CA -1.006 56.950 58.000 -0.074 0.000 1.067 169 F CB 0.796 39.742 39.000 -0.090 0.000 1.265 169 F HN 0.029 nan 8.300 nan 0.000 0.517 170 D N 0.248 120.901 120.400 0.422 0.000 2.369 170 D HA 0.296 4.936 4.640 0.000 0.000 0.211 170 D C 0.774 177.342 176.300 0.445 0.000 1.077 170 D CA 0.522 54.826 54.000 0.508 0.000 0.842 170 D CB 0.840 41.868 40.800 0.379 0.000 0.947 170 D HN 0.674 nan 8.370 nan 0.000 0.509 171 G N 0.129 109.073 108.800 0.241 0.000 2.323 171 G HA2 0.396 4.357 3.960 0.000 0.000 0.291 171 G HA3 0.396 4.357 3.960 0.000 0.000 0.291 171 G C -2.058 172.849 174.900 0.011 0.000 1.278 171 G CA -0.846 44.332 45.100 0.130 0.000 0.860 171 G HN 0.033 nan 8.290 nan 0.000 0.504 172 L N 0.089 121.304 121.223 -0.013 0.000 2.422 172 L HA 0.643 4.983 4.340 0.000 0.000 0.264 172 L C -1.470 175.389 176.870 -0.018 0.000 0.984 172 L CA -0.833 53.989 54.840 -0.030 0.000 0.819 172 L CB 2.566 44.638 42.059 0.023 0.000 1.330 172 L HN 0.670 nan 8.230 nan 0.000 0.410 173 D N 2.141 122.556 120.400 0.024 0.000 2.505 173 D HA 0.541 5.181 4.640 0.000 0.000 0.249 173 D C -1.139 175.280 176.300 0.198 0.000 1.082 173 D CA -0.350 53.686 54.000 0.060 0.000 0.839 173 D CB 1.447 42.291 40.800 0.075 0.000 1.317 173 D HN 0.149 nan 8.370 nan 0.000 0.497 174 I N 3.203 123.896 120.570 0.206 0.000 2.339 174 I HA 0.270 4.440 4.170 0.000 0.000 0.290 174 I C -0.360 175.907 176.117 0.249 0.000 0.994 174 I CA -0.703 60.778 61.300 0.301 0.000 1.191 174 I CB 1.189 39.394 38.000 0.341 0.000 1.343 174 I HN 0.453 nan 8.210 nan 0.000 0.458 175 D N 7.268 127.823 120.400 0.260 0.000 2.434 175 D HA 0.104 4.744 4.640 0.000 0.000 0.275 175 D C -1.181 175.147 176.300 0.046 0.000 1.172 175 D CA -0.267 53.833 54.000 0.166 0.000 0.916 175 D CB 0.504 41.443 40.800 0.231 0.000 1.041 175 D HN 0.369 nan 8.370 nan 0.000 0.501 176 W N 4.012 125.026 121.300 -0.477 0.000 2.291 176 W HA 0.404 5.064 4.660 0.000 0.000 0.312 176 W C -0.922 175.345 176.519 -0.420 0.000 1.061 176 W CA -1.014 55.852 57.345 -0.798 0.000 1.296 176 W CB 0.486 28.962 29.460 -1.640 0.000 1.223 176 W HN 0.263 nan 8.180 nan 0.000 0.421 177 E N 6.762 126.954 120.200 -0.014 0.000 2.256 177 E HA 0.273 4.623 4.350 0.000 0.000 0.243 177 E C -1.523 174.880 176.600 -0.329 0.000 0.925 177 E CA -0.387 55.612 56.400 -0.669 0.000 0.748 177 E CB 1.020 30.248 29.700 -0.786 0.000 1.206 177 E HN 0.277 nan 8.360 nan 0.000 0.428 178 Y N 0.068 120.515 120.300 0.245 0.000 2.581 178 Y HA 0.297 4.847 4.550 0.000 0.000 0.337 178 Y C -2.518 173.328 175.900 -0.091 0.000 1.108 178 Y CA -2.925 55.214 58.100 0.065 0.000 1.033 178 Y CB 1.140 39.621 38.460 0.035 0.000 1.318 178 Y HN 0.279 nan 8.280 nan 0.000 0.459 179 P HA 0.047 nan 4.420 nan 0.000 0.262 179 P C -0.199 177.061 177.300 -0.068 0.000 1.182 179 P CA 0.534 63.366 63.100 -0.446 0.000 0.761 179 P CB 0.580 31.864 31.700 -0.695 0.000 0.795 180 E N 1.750 121.974 120.200 0.039 0.000 2.460 180 E HA 0.041 4.391 4.350 0.000 0.000 0.200 180 E C 0.294 176.912 176.600 0.030 0.000 1.011 180 E CA 0.120 56.556 56.400 0.061 0.000 0.912 180 E CB 0.015 29.778 29.700 0.104 0.000 0.953 180 E HN 0.554 nan 8.360 nan 0.000 0.494 181 N N -1.061 117.643 118.700 0.007 0.000 3.020 181 N HA 0.002 4.742 4.740 0.000 0.000 0.248 181 N C -0.280 175.222 175.510 -0.014 0.000 1.480 181 N CA -0.615 52.441 53.050 0.010 0.000 0.874 181 N CB 0.549 39.056 38.487 0.033 0.000 1.433 181 N HN -0.235 nan 8.380 nan 0.000 0.530 182 D N -1.014 119.398 120.400 0.019 0.000 2.149 182 D HA -0.197 4.443 4.640 0.000 0.000 0.198 182 D C 1.468 177.775 176.300 0.012 0.000 0.990 182 D CA 1.612 55.638 54.000 0.043 0.000 0.839 182 D CB 0.246 41.115 40.800 0.114 0.000 0.948 182 D HN 0.567 nan 8.370 nan 0.000 0.460 183 Q N 0.305 120.125 119.800 0.033 0.000 2.061 183 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 183 Q C 2.062 178.083 176.000 0.035 0.000 0.984 183 Q CA 1.704 57.534 55.803 0.045 0.000 0.846 183 Q CB -0.219 28.552 28.738 0.056 0.000 0.902 183 Q HN 0.441 nan 8.270 nan 0.000 0.421 184 Q N -0.870 118.949 119.800 0.031 0.000 2.079 184 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 184 Q C 2.056 177.976 176.000 -0.133 0.000 0.974 184 Q CA 1.214 57.049 55.803 0.053 0.000 0.840 184 Q CB -0.255 28.547 28.738 0.106 0.000 0.898 184 Q HN 0.501 nan 8.270 nan 0.000 0.430 185 A N 1.237 123.909 122.820 -0.246 0.000 1.908 185 A HA -0.255 4.066 4.320 0.000 0.000 0.218 185 A C 1.777 179.114 177.584 -0.412 0.000 1.181 185 A CA 1.900 53.677 52.037 -0.434 0.000 0.627 185 A CB -0.661 17.925 19.000 -0.690 0.000 0.818 185 A HN 0.315 nan 8.150 nan 0.000 0.445 186 N N -0.030 118.507 118.700 -0.272 0.000 2.142 186 N HA -0.119 4.621 4.740 0.000 0.000 0.186 186 N C 1.171 176.703 175.510 0.035 0.000 1.023 186 N CA 1.529 54.555 53.050 -0.040 0.000 0.852 186 N CB -0.179 38.363 38.487 0.091 0.000 0.998 186 N HN 0.395 nan 8.380 nan 0.000 0.424 187 D N -0.414 120.028 120.400 0.069 0.000 2.144 187 D HA -0.140 4.500 4.640 0.000 0.000 0.199 187 D C 1.574 178.003 176.300 0.214 0.000 0.984 187 D CA 0.492 54.574 54.000 0.137 0.000 0.834 187 D CB -0.312 40.596 40.800 0.181 0.000 0.955 187 D HN 0.206 nan 8.370 nan 0.000 0.465 188 F N 1.650 121.578 119.950 -0.036 0.000 2.102 188 F HA -0.170 4.357 4.527 0.000 0.000 0.298 188 F C 2.206 177.953 175.800 -0.089 0.000 1.105 188 F CA 0.557 58.508 58.000 -0.081 0.000 1.239 188 F CB -0.700 38.030 39.000 -0.450 0.000 0.991 188 F HN -0.202 nan 8.300 nan 0.000 0.474 189 V N 0.716 120.629 119.914 -0.002 0.000 2.343 189 V HA -0.309 3.812 4.120 0.000 0.000 0.247 189 V C 2.640 178.734 176.094 -0.000 0.000 1.051 189 V CA 1.806 64.063 62.300 -0.071 0.000 1.036 189 V CB -0.755 31.060 31.823 -0.014 0.000 0.654 189 V HN 0.299 nan 8.190 nan 0.000 0.451 190 L N -0.894 120.359 121.223 0.050 0.000 2.093 190 L HA -0.169 4.171 4.340 0.000 0.000 0.208 190 L C 2.433 179.332 176.870 0.048 0.000 1.085 190 L CA 1.073 55.944 54.840 0.051 0.000 0.755 190 L CB -0.599 41.497 42.059 0.061 0.000 0.904 190 L HN 0.341 nan 8.230 nan 0.000 0.435 191 L N -0.002 121.262 121.223 0.068 0.000 2.017 191 L HA -0.196 4.145 4.340 0.000 0.000 0.208 191 L C 2.348 179.230 176.870 0.019 0.000 1.073 191 L CA 1.719 56.570 54.840 0.017 0.000 0.745 191 L CB -0.428 41.634 42.059 0.006 0.000 0.894 191 L HN 0.083 nan 8.230 nan 0.000 0.432 192 L N -0.645 120.589 121.223 0.019 0.000 2.042 192 L HA -0.267 4.073 4.340 0.000 0.000 0.210 192 L C 2.628 179.497 176.870 -0.001 0.000 1.076 192 L CA 1.637 56.461 54.840 -0.027 0.000 0.749 192 L CB -0.639 41.322 42.059 -0.164 0.000 0.893 192 L HN 0.270 nan 8.230 nan 0.000 0.432 193 K N -0.426 119.976 120.400 0.004 0.000 2.063 193 K HA -0.182 4.138 4.320 0.000 0.000 0.208 193 K C 2.099 178.728 176.600 0.049 0.000 1.048 193 K CA 1.198 57.500 56.287 0.025 0.000 0.928 193 K CB -0.105 32.411 32.500 0.027 0.000 0.713 193 K HN 0.220 nan 8.250 nan 0.000 0.442 194 E N 0.584 120.818 120.200 0.056 0.000 2.077 194 E HA -0.148 4.202 4.350 0.000 0.000 0.193 194 E C 2.179 178.841 176.600 0.103 0.000 0.989 194 E CA 0.964 57.411 56.400 0.078 0.000 0.800 194 E CB -0.290 29.460 29.700 0.084 0.000 0.746 194 E HN 0.075 nan 8.360 nan 0.000 0.452 195 V N 1.234 121.216 119.914 0.114 0.000 2.307 195 V HA -0.223 3.897 4.120 0.000 0.000 0.245 195 V C 2.512 178.671 176.094 0.109 0.000 1.045 195 V CA 1.749 64.134 62.300 0.143 0.000 1.024 195 V CB -0.480 31.449 31.823 0.176 0.000 0.651 195 V HN 0.112 nan 8.190 nan 0.000 0.449 196 R N 0.736 121.286 120.500 0.082 0.000 2.083 196 R HA -0.162 4.178 4.340 0.000 0.000 0.237 196 R C 2.294 178.654 176.300 0.100 0.000 1.137 196 R CA 2.531 58.680 56.100 0.081 0.000 0.951 196 R CB -1.265 29.070 30.300 0.059 0.000 0.851 196 R HN 0.519 nan 8.270 nan 0.000 0.434 197 T N 0.163 114.772 114.554 0.091 0.000 2.708 197 T HA -0.109 4.241 4.350 0.000 0.000 0.266 197 T C 1.768 176.535 174.700 0.112 0.000 1.037 197 T CA 1.591 63.747 62.100 0.093 0.000 1.146 197 T CB -0.533 68.382 68.868 0.079 0.000 0.865 197 T HN 0.448 nan 8.240 nan 0.000 0.435 198 A N 1.009 123.899 122.820 0.117 0.000 1.930 198 A HA 0.050 4.370 4.320 0.000 0.000 0.217 198 A C 2.308 179.994 177.584 0.170 0.000 1.175 198 A CA 1.093 53.208 52.037 0.130 0.000 0.627 198 A CB -0.813 18.257 19.000 0.116 0.000 0.815 198 A HN 0.466 nan 8.150 nan 0.000 0.443 199 L N -0.453 120.870 121.223 0.167 0.000 2.046 199 L HA -0.200 4.140 4.340 0.000 0.000 0.208 199 L C 2.061 179.117 176.870 0.310 0.000 1.077 199 L CA 1.473 56.453 54.840 0.233 0.000 0.747 199 L CB -0.604 41.573 42.059 0.197 0.000 0.896 199 L HN 0.313 nan 8.230 nan 0.000 0.432 200 D N -0.622 119.907 120.400 0.215 0.000 2.144 200 D HA -0.131 4.509 4.640 0.000 0.000 0.200 200 D C 2.402 178.796 176.300 0.157 0.000 0.978 200 D CA 1.256 55.366 54.000 0.184 0.000 0.833 200 D CB -0.024 40.858 40.800 0.137 0.000 0.961 200 D HN 0.149 nan 8.370 nan 0.000 0.470 201 S N -0.068 115.721 115.700 0.150 0.000 2.355 201 S HA -0.175 4.295 4.470 0.000 0.000 0.222 201 S C 1.858 176.532 174.600 0.123 0.000 1.031 201 S CA 0.624 58.894 58.200 0.116 0.000 0.993 201 S CB -0.409 62.857 63.200 0.110 0.000 0.859 201 S HN 0.358 nan 8.310 nan 0.000 0.453 202 Y N 2.098 122.457 120.300 0.099 0.000 2.165 202 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 202 Y C 2.712 178.703 175.900 0.152 0.000 1.155 202 Y CA 1.588 59.747 58.100 0.098 0.000 1.164 202 Y CB -0.768 37.733 38.460 0.068 0.000 0.978 202 Y HN 0.250 nan 8.280 nan 0.000 0.513 203 S N -0.057 115.715 115.700 0.120 0.000 2.383 203 S HA -0.151 4.319 4.470 0.000 0.000 0.227 203 S C 2.266 176.823 174.600 -0.071 0.000 1.026 203 S CA 1.133 59.379 58.200 0.077 0.000 0.981 203 S CB -0.843 62.488 63.200 0.219 0.000 0.818 203 S HN 0.652 nan 8.310 nan 0.000 0.472 204 A N 1.006 123.811 122.820 -0.024 0.000 1.933 204 A HA 0.179 4.499 4.320 0.000 0.000 0.218 204 A C 2.365 179.904 177.584 -0.075 0.000 1.175 204 A CA 1.877 53.894 52.037 -0.034 0.000 0.628 204 A CB -1.117 17.884 19.000 0.002 0.000 0.814 204 A HN 0.730 nan 8.150 nan 0.000 0.444 205 A N -0.607 122.144 122.820 -0.116 0.000 1.935 205 A HA 0.030 4.350 4.320 0.000 0.000 0.214 205 A C 1.458 178.924 177.584 -0.196 0.000 1.178 205 A CA 1.414 53.374 52.037 -0.129 0.000 0.640 205 A CB -0.224 18.719 19.000 -0.094 0.000 0.825 205 A HN 0.602 nan 8.150 nan 0.000 0.447 206 N N -1.793 116.681 118.700 -0.378 0.000 2.194 206 N HA 0.436 5.176 4.740 0.000 0.000 0.231 206 N C 0.146 175.475 175.510 -0.302 0.000 1.247 206 N CA 0.630 53.454 53.050 -0.377 0.000 0.884 206 N CB 1.226 39.392 38.487 -0.535 0.000 1.146 206 N HN 0.345 nan 8.380 nan 0.000 0.516 207 A N 0.038 122.723 122.820 -0.226 0.000 2.569 207 A HA 0.588 4.908 4.320 0.000 0.000 0.284 207 A C 1.164 178.683 177.584 -0.109 0.000 0.948 207 A CA 0.044 52.013 52.037 -0.112 0.000 1.007 207 A CB -0.346 18.682 19.000 0.047 0.000 1.232 207 A HN 0.133 nan 8.150 nan 0.000 0.530 208 G N -0.483 108.258 108.800 -0.099 0.000 2.321 208 G HA2 0.108 4.069 3.960 0.000 0.000 0.287 208 G HA3 0.108 4.069 3.960 0.000 0.000 0.287 208 G C 1.606 176.462 174.900 -0.074 0.000 1.018 208 G CA 1.203 46.257 45.100 -0.076 0.000 0.855 208 G HN 2.243 nan 8.290 nan 0.000 0.507 209 G N -1.700 107.054 108.800 -0.077 0.000 2.179 209 G HA2 -0.126 3.834 3.960 0.000 0.000 0.260 209 G HA3 -0.126 3.834 3.960 0.000 0.000 0.260 209 G C 0.449 175.284 174.900 -0.108 0.000 0.977 209 G CA 1.132 46.195 45.100 -0.062 0.000 0.641 209 G HN 1.923 nan 8.290 nan 0.000 0.533 210 Q N 0.418 120.094 119.800 -0.207 0.000 2.310 210 Q HA 0.245 4.585 4.340 0.000 0.000 0.315 210 Q C 0.297 176.030 176.000 -0.445 0.000 1.081 210 Q CA 0.331 55.921 55.803 -0.355 0.000 0.981 210 Q CB 0.128 28.531 28.738 -0.559 0.000 1.184 210 Q HN 0.630 nan 8.270 nan 0.000 0.389 211 H N 4.701 123.560 119.070 -0.351 0.000 2.911 211 H HA 0.265 4.821 4.556 0.000 0.000 0.273 211 H C -1.154 174.043 175.328 -0.218 0.000 1.157 211 H CA -0.412 55.508 56.048 -0.213 0.000 1.402 211 H CB -0.293 29.427 29.762 -0.070 0.000 1.463 211 H HN 0.457 nan 8.280 nan 0.000 0.475 212 F N 4.401 124.209 119.950 -0.237 0.000 2.382 212 F HA 0.206 4.733 4.527 0.000 0.000 0.331 212 F C 0.224 175.787 175.800 -0.395 0.000 1.121 212 F CA -0.544 57.355 58.000 -0.169 0.000 1.183 212 F CB 0.564 39.566 39.000 0.004 0.000 1.207 212 F HN 0.380 nan 8.300 nan 0.000 0.555 213 L N 3.205 124.448 121.223 0.033 0.000 2.379 213 L HA 0.534 4.874 4.340 0.000 0.000 0.269 213 L C -0.854 175.978 176.870 -0.063 0.000 1.084 213 L CA -0.930 53.878 54.840 -0.052 0.000 0.802 213 L CB 1.340 43.438 42.059 0.065 0.000 1.175 213 L HN 0.405 nan 8.230 nan 0.000 0.448 214 L N 2.166 123.312 121.223 -0.128 0.000 2.439 214 L HA 0.677 5.018 4.340 0.000 0.000 0.270 214 L C -0.275 176.421 176.870 -0.290 0.000 0.972 214 L CA 0.204 54.962 54.840 -0.137 0.000 0.836 214 L CB 1.881 43.895 42.059 -0.073 0.000 1.255 214 L HN 0.791 nan 8.230 nan 0.000 0.404 215 T N 1.783 116.137 114.554 -0.333 0.000 2.804 215 T HA 0.910 5.260 4.350 0.000 0.000 0.290 215 T C -0.642 173.887 174.700 -0.285 0.000 1.099 215 T CA -0.177 61.629 62.100 -0.490 0.000 1.011 215 T CB 1.589 69.980 68.868 -0.795 0.000 1.291 215 T HN 1.134 nan 8.240 nan 0.000 0.523 216 V N -2.352 117.399 119.914 -0.272 0.000 3.049 216 V HA 0.954 5.074 4.120 0.000 0.000 0.309 216 V C -0.393 175.744 176.094 0.071 0.000 1.148 216 V CA -1.282 60.972 62.300 -0.076 0.000 0.990 216 V CB 1.244 32.960 31.823 -0.179 0.000 1.039 216 V HN 1.538 nan 8.190 nan 0.000 0.430 217 A N 2.466 125.398 122.820 0.186 0.000 2.276 217 A HA 0.834 5.154 4.320 0.000 0.000 0.300 217 A C 0.294 178.011 177.584 0.221 0.000 1.235 217 A CA -0.259 51.912 52.037 0.222 0.000 0.867 217 A CB 0.201 19.330 19.000 0.215 0.000 1.137 217 A HN 1.199 nan 8.150 nan 0.000 0.527 218 S N 4.075 119.923 115.700 0.246 0.000 2.578 218 S HA 0.716 5.186 4.470 0.000 0.000 0.301 218 S C -2.713 172.050 174.600 0.271 0.000 1.091 218 S CA -1.286 57.119 58.200 0.343 0.000 1.032 218 S CB 1.459 64.968 63.200 0.514 0.000 1.064 218 S HN 0.694 nan 8.310 nan 0.000 0.508 219 P HA 0.270 nan 4.420 nan 0.000 0.274 219 P C -0.244 177.131 177.300 0.126 0.000 1.231 219 P CA -0.330 62.853 63.100 0.137 0.000 0.790 219 P CB 0.990 32.645 31.700 -0.075 0.000 0.951 220 A N 2.579 125.401 122.820 0.004 0.000 2.197 220 A HA 0.306 4.626 4.320 0.000 0.000 0.210 220 A C 1.336 178.860 177.584 -0.100 0.000 1.180 220 A CA 0.459 52.512 52.037 0.027 0.000 0.846 220 A CB -0.673 18.402 19.000 0.125 0.000 0.884 220 A HN 0.627 nan 8.150 nan 0.000 0.487 221 G N 0.789 109.456 108.800 -0.223 0.000 2.361 221 G HA2 0.401 4.361 3.960 0.000 0.000 0.260 221 G HA3 0.401 4.361 3.960 0.000 0.000 0.260 221 G C -1.453 173.410 174.900 -0.062 0.000 1.261 221 G CA -0.743 44.264 45.100 -0.155 0.000 0.897 221 G HN 0.074 nan 8.290 nan 0.000 0.499 222 P HA -0.141 nan 4.420 nan 0.000 0.216 222 P C 1.307 178.568 177.300 -0.066 0.000 1.153 222 P CA 1.079 64.155 63.100 -0.041 0.000 0.858 222 P CB 0.339 32.029 31.700 -0.015 0.000 0.789 223 D N -0.903 119.477 120.400 -0.034 0.000 2.144 223 D HA -0.133 4.507 4.640 0.000 0.000 0.199 223 D C 1.791 178.043 176.300 -0.080 0.000 0.984 223 D CA 1.061 55.034 54.000 -0.044 0.000 0.834 223 D CB -0.251 40.542 40.800 -0.012 0.000 0.955 223 D HN 0.164 nan 8.370 nan 0.000 0.465 224 K N 0.684 121.003 120.400 -0.134 0.000 2.062 224 K HA 0.011 4.331 4.320 0.000 0.000 0.205 224 K C 2.403 178.918 176.600 -0.142 0.000 1.051 224 K CA 0.225 56.406 56.287 -0.178 0.000 0.941 224 K CB -0.449 31.822 32.500 -0.382 0.000 0.719 224 K HN 0.271 nan 8.250 nan 0.000 0.440 225 I N 1.427 121.895 120.570 -0.171 0.000 2.208 225 I HA -0.292 3.878 4.170 0.000 0.000 0.245 225 I C 2.141 178.140 176.117 -0.197 0.000 1.097 225 I CA 1.390 62.542 61.300 -0.247 0.000 1.363 225 I CB -0.248 37.507 38.000 -0.408 0.000 1.051 225 I HN 0.143 nan 8.210 nan 0.000 0.413 226 K N 0.254 120.566 120.400 -0.146 0.000 2.211 226 K HA -0.128 4.192 4.320 0.000 0.000 0.204 226 K C 1.978 178.549 176.600 -0.048 0.000 1.047 226 K CA 1.026 57.256 56.287 -0.096 0.000 0.935 226 K CB -0.130 32.326 32.500 -0.073 0.000 0.728 226 K HN 0.190 nan 8.250 nan 0.000 0.452 227 V N 1.890 121.773 119.914 -0.051 0.000 2.427 227 V HA -0.131 3.989 4.120 0.000 0.000 0.248 227 V C 1.223 177.300 176.094 -0.028 0.000 1.051 227 V CA 0.973 63.253 62.300 -0.033 0.000 1.048 227 V CB -0.437 31.351 31.823 -0.059 0.000 0.666 227 V HN 0.206 nan 8.190 nan 0.000 0.456 228 L N 0.150 121.350 121.223 -0.039 0.000 2.461 228 L HA 0.155 4.495 4.340 0.000 0.000 0.272 228 L C 0.315 177.260 176.870 0.125 0.000 1.197 228 L CA 0.171 55.000 54.840 -0.019 0.000 0.836 228 L CB -0.176 41.905 42.059 0.038 0.000 1.105 228 L HN 0.296 nan 8.230 nan 0.000 0.477 229 H N 3.544 122.606 119.070 -0.012 0.000 2.788 229 H HA 0.171 4.727 4.556 0.000 0.000 0.254 229 H C 0.824 176.176 175.328 0.039 0.000 1.541 229 H CA -0.584 55.460 56.048 -0.006 0.000 1.295 229 H CB 0.595 30.348 29.762 -0.015 0.000 1.592 229 H HN 0.586 nan 8.280 nan 0.000 0.545 230 L N 1.250 122.568 121.223 0.159 0.000 1.990 230 L HA -0.260 4.080 4.340 0.000 0.000 0.213 230 L C 2.222 179.223 176.870 0.218 0.000 1.072 230 L CA 1.604 56.555 54.840 0.186 0.000 0.755 230 L CB -0.291 41.764 42.059 -0.008 0.000 0.889 230 L HN 0.502 nan 8.230 nan 0.000 0.432 231 K N -0.263 120.207 120.400 0.117 0.000 2.057 231 K HA -0.157 4.163 4.320 0.000 0.000 0.206 231 K C 1.782 178.446 176.600 0.107 0.000 1.050 231 K CA 1.463 57.812 56.287 0.103 0.000 0.935 231 K CB -0.216 32.312 32.500 0.046 0.000 0.715 231 K HN 0.274 nan 8.250 nan 0.000 0.439 232 D N 0.740 121.195 120.400 0.091 0.000 2.144 232 D HA -0.134 4.506 4.640 0.000 0.000 0.199 232 D C 1.879 178.198 176.300 0.033 0.000 0.984 232 D CA 1.258 55.296 54.000 0.064 0.000 0.834 232 D CB -0.032 40.816 40.800 0.081 0.000 0.955 232 D HN 0.190 nan 8.370 nan 0.000 0.465 233 M N 0.101 119.727 119.600 0.043 0.000 2.099 233 M HA -0.148 4.332 4.480 0.000 0.000 0.262 233 M C 1.881 178.150 176.300 -0.051 0.000 1.067 233 M CA 1.231 56.469 55.300 -0.102 0.000 1.124 233 M CB -0.138 32.375 32.600 -0.145 0.000 1.353 233 M HN -0.145 nan 8.290 nan 0.000 0.410 234 D N 0.098 120.639 120.400 0.236 0.000 2.158 234 D HA -0.249 4.391 4.640 0.000 0.000 0.197 234 D C 1.973 178.346 176.300 0.121 0.000 0.995 234 D CA 1.332 55.516 54.000 0.307 0.000 0.846 234 D CB -0.044 41.018 40.800 0.437 0.000 0.941 234 D HN 0.339 nan 8.370 nan 0.000 0.456 235 Q N -0.897 118.950 119.800 0.079 0.000 2.234 235 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 235 Q C 1.218 177.228 176.000 0.018 0.000 0.980 235 Q CA 1.027 56.859 55.803 0.048 0.000 0.869 235 Q CB 0.146 28.907 28.738 0.038 0.000 0.912 235 Q HN 0.319 nan 8.270 nan 0.000 0.436 236 Q N -0.576 119.207 119.800 -0.029 0.000 2.356 236 Q HA 0.230 4.570 4.340 0.000 0.000 0.205 236 Q C -0.023 175.926 176.000 -0.086 0.000 0.901 236 Q CA 0.225 55.998 55.803 -0.049 0.000 0.938 236 Q CB 0.719 29.403 28.738 -0.090 0.000 1.081 236 Q HN 0.325 nan 8.270 nan 0.000 0.517 237 L N 0.393 121.542 121.223 -0.124 0.000 2.331 237 L HA 0.325 4.665 4.340 0.000 0.000 0.275 237 L C 0.901 177.733 176.870 -0.063 0.000 1.022 237 L CA -0.556 54.163 54.840 -0.202 0.000 0.812 237 L CB 1.321 43.081 42.059 -0.498 0.000 1.257 237 L HN -0.138 nan 8.230 nan 0.000 0.435 238 D N 1.269 121.616 120.400 -0.087 0.000 2.216 238 D HA 0.084 4.724 4.640 0.000 0.000 0.208 238 D C -0.275 176.171 176.300 0.243 0.000 0.960 238 D CA 1.396 55.451 54.000 0.092 0.000 0.861 238 D CB 0.594 41.453 40.800 0.098 0.000 0.985 238 D HN 0.342 nan 8.370 nan 0.000 0.493 239 F N -2.417 117.515 119.950 -0.031 0.000 2.807 239 F HA 0.486 5.013 4.527 0.000 0.000 0.316 239 F C -2.204 173.580 175.800 -0.027 0.000 1.162 239 F CA -1.683 56.345 58.000 0.048 0.000 0.910 239 F CB 0.450 39.463 39.000 0.022 0.000 1.314 239 F HN -0.343 nan 8.300 nan 0.000 0.454 240 W N 1.591 123.006 121.300 0.190 0.000 2.532 240 W HA 0.537 5.197 4.660 0.000 0.000 0.321 240 W C -0.754 175.823 176.519 0.097 0.000 1.037 240 W CA -0.670 56.703 57.345 0.046 0.000 1.220 240 W CB 1.540 30.941 29.460 -0.099 0.000 1.361 240 W HN 0.309 nan 8.180 nan 0.000 0.468 241 N N 3.887 122.768 118.700 0.301 0.000 2.558 241 N HA 0.159 4.899 4.740 0.000 0.000 0.233 241 N C -0.989 174.612 175.510 0.152 0.000 1.038 241 N CA -0.497 52.703 53.050 0.251 0.000 0.934 241 N CB 1.139 39.819 38.487 0.321 0.000 1.175 241 N HN 0.353 nan 8.380 nan 0.000 0.512 242 L N 2.614 123.862 121.223 0.041 0.000 2.418 242 L HA 0.219 4.560 4.340 0.000 0.000 0.274 242 L C 0.512 177.291 176.870 -0.152 0.000 1.135 242 L CA 0.271 55.074 54.840 -0.062 0.000 0.870 242 L CB 0.293 42.263 42.059 -0.147 0.000 1.154 242 L HN 0.411 nan 8.230 nan 0.000 0.462 243 M N 6.357 125.817 119.600 -0.233 0.000 3.436 243 M HA 0.198 4.678 4.480 0.000 0.000 0.240 243 M C 0.686 176.517 176.300 -0.782 0.000 1.469 243 M CA -0.022 54.840 55.300 -0.730 0.000 1.622 243 M CB 0.024 32.342 32.600 -0.469 0.000 1.098 243 M HN 0.798 nan 8.290 nan 0.000 0.568 244 A N 3.224 125.653 122.820 -0.651 0.000 3.135 244 A HA 0.388 4.708 4.320 0.000 0.000 0.253 244 A C -0.708 176.538 177.584 -0.563 0.000 1.638 244 A CA -0.188 51.661 52.037 -0.313 0.000 1.295 244 A CB -0.902 18.050 19.000 -0.080 0.000 1.106 244 A HN 0.733 nan 8.150 nan 0.000 0.648 245 Y N -4.677 115.380 120.300 -0.406 0.000 2.853 245 Y HA 0.539 5.090 4.550 0.000 0.000 0.326 245 Y C -0.286 175.499 175.900 -0.192 0.000 1.384 245 Y CA -1.887 55.942 58.100 -0.451 0.000 1.077 245 Y CB 0.126 38.522 38.460 -0.107 0.000 1.395 245 Y HN 0.164 nan 8.280 nan 0.000 0.451 246 D N -0.612 119.986 120.400 0.331 0.000 2.870 246 D HA -0.201 4.439 4.640 0.000 0.000 0.228 246 D C 0.213 176.799 176.300 0.477 0.000 1.147 246 D CA 1.074 55.336 54.000 0.438 0.000 0.757 246 D CB -1.273 39.763 40.800 0.393 0.000 1.091 246 D HN 0.638 nan 8.370 nan 0.000 0.429 247 Y N -0.820 119.662 120.300 0.303 0.000 2.516 247 Y HA 0.358 4.908 4.550 0.000 0.000 0.291 247 Y C 1.614 177.815 175.900 0.503 0.000 1.131 247 Y CA 0.577 58.853 58.100 0.292 0.000 1.281 247 Y CB 0.191 38.848 38.460 0.329 0.000 1.013 247 Y HN 0.248 nan 8.280 nan 0.000 0.554 248 A N -1.472 121.691 122.820 0.571 0.000 2.572 248 A HA 0.830 5.150 4.320 0.000 0.000 0.295 248 A C 0.106 177.665 177.584 -0.041 0.000 1.072 248 A CA 0.014 52.212 52.037 0.269 0.000 0.691 248 A CB 1.234 20.376 19.000 0.236 0.000 1.291 248 A HN 0.275 nan 8.150 nan 0.000 0.404 249 G N -0.789 107.632 108.800 -0.632 0.000 2.356 249 G HA2 0.525 4.485 3.960 0.000 0.000 0.281 249 G HA3 0.525 4.485 3.960 0.000 0.000 0.281 249 G C 0.874 175.352 174.900 -0.704 0.000 1.246 249 G CA 0.851 45.469 45.100 -0.802 0.000 0.889 249 G HN 1.878 nan 8.290 nan 0.000 0.486 250 S N -0.419 115.035 115.700 -0.410 0.000 2.440 250 S HA -0.122 4.348 4.470 0.000 0.000 0.240 250 S C 1.998 176.660 174.600 0.104 0.000 1.014 250 S CA 2.369 60.568 58.200 -0.001 0.000 0.980 250 S CB -0.681 62.575 63.200 0.093 0.000 0.775 250 S HN 1.188 nan 8.310 nan 0.000 0.499 251 F N 2.756 122.825 119.950 0.198 0.000 2.811 251 F HA 0.413 4.940 4.527 0.000 0.000 0.301 251 F C 0.863 176.799 175.800 0.226 0.000 1.151 251 F CA -0.455 57.654 58.000 0.181 0.000 1.412 251 F CB -0.942 38.130 39.000 0.121 0.000 1.113 251 F HN 0.240 nan 8.300 nan 0.000 0.579 252 S N -0.467 115.222 115.700 -0.019 0.000 2.585 252 S HA 0.331 4.801 4.470 0.000 0.000 0.277 252 S C 0.983 175.731 174.600 0.246 0.000 1.241 252 S CA -0.250 58.030 58.200 0.132 0.000 1.041 252 S CB 1.748 64.958 63.200 0.016 0.000 0.987 252 S HN 0.160 nan 8.310 nan 0.000 0.512 253 S N 1.810 117.613 115.700 0.172 0.000 2.383 253 S HA 0.131 4.601 4.470 0.000 0.000 0.227 253 S C 0.501 175.201 174.600 0.167 0.000 1.026 253 S CA 0.780 59.056 58.200 0.127 0.000 0.981 253 S CB -0.654 62.585 63.200 0.065 0.000 0.818 253 S HN 0.649 nan 8.310 nan 0.000 0.472 254 L N 0.320 121.632 121.223 0.148 0.000 2.303 254 L HA 0.440 4.780 4.340 0.000 0.000 0.256 254 L C 0.188 176.942 176.870 -0.194 0.000 1.034 254 L CA -0.958 53.941 54.840 0.098 0.000 0.832 254 L CB 1.686 43.720 42.059 -0.042 0.000 1.403 254 L HN 0.032 nan 8.230 nan 0.000 0.419 255 S N -0.423 115.000 115.700 -0.461 0.000 2.573 255 S HA 0.705 5.175 4.470 0.000 0.000 0.277 255 S C -0.034 173.954 174.600 -1.021 0.000 1.346 255 S CA 0.153 57.505 58.200 -1.413 0.000 1.034 255 S CB 1.190 63.756 63.200 -1.056 0.000 0.879 255 S HN 0.949 nan 8.310 nan 0.000 0.528 256 G N 0.503 108.590 108.800 -1.189 0.000 2.495 256 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 256 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 256 G C -1.700 172.938 174.900 -0.438 0.000 1.397 256 G CA -0.964 43.752 45.100 -0.639 0.000 0.790 256 G HN 0.790 nan 8.290 nan 0.000 0.486 257 H N 0.430 119.476 119.070 -0.041 0.000 2.610 257 H HA 0.186 4.742 4.556 0.000 0.000 0.336 257 H C 0.960 176.402 175.328 0.191 0.000 1.087 257 H CA 0.462 56.550 56.048 0.066 0.000 1.405 257 H CB 2.004 31.801 29.762 0.059 0.000 1.460 257 H HN 0.720 nan 8.280 nan 0.000 0.538 258 Q N 1.620 121.587 119.800 0.278 0.000 2.408 258 Q HA 0.283 4.623 4.340 0.000 0.000 0.205 258 Q C 0.560 176.501 176.000 -0.099 0.000 0.919 258 Q CA 0.688 56.626 55.803 0.225 0.000 0.932 258 Q CB 0.849 29.719 28.738 0.220 0.000 1.058 258 Q HN 0.517 nan 8.270 nan 0.000 0.517 259 A N 1.431 124.200 122.820 -0.084 0.000 2.515 259 A HA 0.146 4.466 4.320 0.000 0.000 0.253 259 A C -0.616 176.930 177.584 -0.063 0.000 0.863 259 A CA -0.731 51.096 52.037 -0.350 0.000 1.124 259 A CB -0.259 18.619 19.000 -0.203 0.000 1.214 259 A HN 0.441 nan 8.150 nan 0.000 0.470 260 N N 0.368 119.155 118.700 0.145 0.000 2.441 260 N HA 0.108 4.848 4.740 0.000 0.000 0.251 260 N C 0.869 176.397 175.510 0.030 0.000 1.242 260 N CA 0.226 53.315 53.050 0.064 0.000 0.898 260 N CB 1.352 39.885 38.487 0.077 0.000 1.100 260 N HN -0.052 nan 8.380 nan 0.000 0.443 261 V N 0.796 120.580 119.914 -0.216 0.000 2.535 261 V HA -0.048 4.072 4.120 0.000 0.000 0.246 261 V C -0.093 175.678 176.094 -0.538 0.000 1.045 261 V CA 1.259 63.237 62.300 -0.536 0.000 1.058 261 V CB -0.743 30.435 31.823 -1.076 0.000 0.689 261 V HN 0.595 nan 8.190 nan 0.000 0.461 262 Y N -0.558 119.696 120.300 -0.078 0.000 2.562 262 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 262 Y C 0.407 176.295 175.900 -0.019 0.000 1.025 262 Y CA -1.750 56.326 58.100 -0.040 0.000 1.082 262 Y CB 0.556 38.987 38.460 -0.048 0.000 1.264 262 Y HN -0.038 nan 8.280 nan 0.000 0.478 263 N N 1.469 120.272 118.700 0.172 0.000 2.492 263 N HA -0.088 4.652 4.740 0.000 0.000 0.260 263 N C -1.145 174.406 175.510 0.068 0.000 1.215 263 N CA 0.048 53.147 53.050 0.082 0.000 0.923 263 N CB 0.636 39.148 38.487 0.042 0.000 1.092 263 N HN 0.707 nan 8.380 nan 0.000 0.448 264 D N 1.878 122.304 120.400 0.044 0.000 2.456 264 D HA 0.057 4.697 4.640 0.000 0.000 0.219 264 D C 1.283 177.588 176.300 0.007 0.000 1.126 264 D CA -0.339 53.677 54.000 0.027 0.000 0.890 264 D CB 0.732 41.556 40.800 0.040 0.000 1.025 264 D HN 0.644 nan 8.370 nan 0.000 0.511 265 T N -0.238 114.313 114.554 -0.004 0.000 2.962 265 T HA -0.175 4.175 4.350 0.000 0.000 0.270 265 T C 1.686 176.376 174.700 -0.016 0.000 1.088 265 T CA 1.296 63.387 62.100 -0.014 0.000 1.127 265 T CB -0.133 68.722 68.868 -0.022 0.000 0.883 265 T HN 0.256 nan 8.240 nan 0.000 0.493 266 S N 0.667 116.359 115.700 -0.012 0.000 2.527 266 S HA 0.133 4.603 4.470 0.000 0.000 0.222 266 S C 0.954 175.543 174.600 -0.018 0.000 0.985 266 S CA 0.113 58.304 58.200 -0.014 0.000 0.921 266 S CB -0.286 62.908 63.200 -0.010 0.000 0.772 266 S HN 0.504 nan 8.310 nan 0.000 0.529 267 N N 1.006 119.697 118.700 -0.015 0.000 2.679 267 N HA 0.264 5.004 4.740 0.000 0.000 0.240 267 N C -2.404 173.092 175.510 -0.023 0.000 1.537 267 N CA -1.485 51.549 53.050 -0.026 0.000 0.793 267 N CB 1.096 39.566 38.487 -0.028 0.000 1.391 267 N HN 0.008 nan 8.380 nan 0.000 0.524 268 P HA -0.161 nan 4.420 nan 0.000 0.217 268 P C 1.506 178.777 177.300 -0.049 0.000 1.148 268 P CA 0.794 63.875 63.100 -0.032 0.000 0.828 268 P CB 0.574 32.251 31.700 -0.039 0.000 0.783 269 L N 0.358 121.544 121.223 -0.062 0.000 2.265 269 L HA -0.128 4.212 4.340 0.000 0.000 0.215 269 L C 2.654 179.462 176.870 -0.104 0.000 1.117 269 L CA 1.898 56.689 54.840 -0.081 0.000 0.782 269 L CB -0.962 41.047 42.059 -0.084 0.000 0.914 269 L HN 0.155 nan 8.230 nan 0.000 0.441 270 S N -2.099 113.541 115.700 -0.100 0.000 2.527 270 S HA -0.042 4.428 4.470 0.000 0.000 0.222 270 S C 1.116 175.709 174.600 -0.012 0.000 0.985 270 S CA 0.426 58.535 58.200 -0.153 0.000 0.921 270 S CB -0.421 62.668 63.200 -0.186 0.000 0.772 270 S HN 0.450 nan 8.310 nan 0.000 0.529 271 T N -0.368 114.207 114.554 0.035 0.000 3.390 271 T HA 0.457 4.807 4.350 0.000 0.000 0.351 271 T C -1.885 172.803 174.700 -0.021 0.000 1.759 271 T CA -1.587 60.565 62.100 0.087 0.000 1.561 271 T CB 1.272 70.205 68.868 0.108 0.000 1.011 271 T HN 0.021 nan 8.240 nan 0.000 0.689 272 P HA 0.042 nan 4.420 nan 0.000 0.221 272 P C -0.258 176.642 177.300 -0.667 0.000 1.145 272 P CA 0.647 63.567 63.100 -0.300 0.000 0.795 272 P CB 0.011 31.607 31.700 -0.174 0.000 0.775 273 F N -0.229 119.647 119.950 -0.124 0.000 2.650 273 F HA 0.430 4.957 4.527 0.000 0.000 0.320 273 F C 0.146 175.745 175.800 -0.336 0.000 1.091 273 F CA -0.912 56.871 58.000 -0.361 0.000 0.962 273 F CB 1.390 39.896 39.000 -0.824 0.000 1.363 273 F HN -0.176 nan 8.300 nan 0.000 0.482 274 N N -2.683 115.923 118.700 -0.157 0.000 2.367 274 N HA 0.318 5.058 4.740 0.000 0.000 0.278 274 N C -0.722 174.781 175.510 -0.012 0.000 1.117 274 N CA -0.689 52.349 53.050 -0.020 0.000 0.867 274 N CB 1.702 40.209 38.487 0.033 0.000 1.649 274 N HN 0.375 nan 8.380 nan 0.000 0.479 275 T N -0.015 114.597 114.554 0.097 0.000 2.788 275 T HA -0.205 4.145 4.350 0.000 0.000 0.268 275 T C 1.469 176.217 174.700 0.080 0.000 1.044 275 T CA 1.738 63.905 62.100 0.112 0.000 1.139 275 T CB -0.299 68.613 68.868 0.073 0.000 0.867 275 T HN 0.654 nan 8.240 nan 0.000 0.454 276 Q N 1.149 120.965 119.800 0.027 0.000 2.061 276 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 276 Q C 2.286 178.355 176.000 0.116 0.000 0.984 276 Q CA 2.076 57.956 55.803 0.129 0.000 0.846 276 Q CB -0.961 27.888 28.738 0.185 0.000 0.902 276 Q HN 0.421 nan 8.270 nan 0.000 0.421 277 T N 0.239 114.840 114.554 0.077 0.000 2.720 277 T HA -0.170 4.180 4.350 0.000 0.000 0.268 277 T C 1.664 176.389 174.700 0.042 0.000 1.037 277 T CA 1.433 63.562 62.100 0.047 0.000 1.144 277 T CB -0.598 68.280 68.868 0.017 0.000 0.864 277 T HN 0.497 nan 8.240 nan 0.000 0.444 278 A N 1.085 123.945 122.820 0.066 0.000 1.898 278 A HA 0.055 4.375 4.320 0.000 0.000 0.216 278 A C 2.294 180.000 177.584 0.203 0.000 1.181 278 A CA 1.090 53.191 52.037 0.108 0.000 0.620 278 A CB -0.790 18.308 19.000 0.164 0.000 0.819 278 A HN 0.474 nan 8.150 nan 0.000 0.442 279 L N -0.393 120.935 121.223 0.175 0.000 2.131 279 L HA -0.190 4.150 4.340 0.000 0.000 0.210 279 L C 1.978 178.904 176.870 0.094 0.000 1.092 279 L CA 1.268 56.197 54.840 0.147 0.000 0.759 279 L CB -0.656 41.462 42.059 0.098 0.000 0.903 279 L HN 0.333 nan 8.230 nan 0.000 0.435 280 D N 0.221 120.661 120.400 0.068 0.000 2.117 280 D HA -0.157 4.483 4.640 0.000 0.000 0.197 280 D C 2.385 178.678 176.300 -0.011 0.000 0.987 280 D CA 1.190 55.207 54.000 0.029 0.000 0.829 280 D CB -0.182 40.635 40.800 0.028 0.000 0.961 280 D HN 0.264 nan 8.370 nan 0.000 0.460 281 L N -0.361 120.836 121.223 -0.044 0.000 2.017 281 L HA -0.202 4.138 4.340 0.000 0.000 0.208 281 L C 2.503 179.256 176.870 -0.195 0.000 1.073 281 L CA 1.076 55.830 54.840 -0.143 0.000 0.745 281 L CB -0.532 41.390 42.059 -0.229 0.000 0.894 281 L HN 0.044 nan 8.230 nan 0.000 0.432 282 Y N 0.112 120.319 120.300 -0.155 0.000 2.145 282 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 282 Y C 2.835 178.607 175.900 -0.213 0.000 1.145 282 Y CA 1.438 59.387 58.100 -0.252 0.000 1.148 282 Y CB -0.304 37.952 38.460 -0.341 0.000 0.981 282 Y HN 0.009 nan 8.280 nan 0.000 0.507 283 R N -0.475 120.034 120.500 0.014 0.000 2.066 283 R HA -0.093 4.247 4.340 0.000 0.000 0.232 283 R C 2.485 178.765 176.300 -0.034 0.000 1.131 283 R CA 1.092 57.177 56.100 -0.024 0.000 0.955 283 R CB -0.650 29.639 30.300 -0.019 0.000 0.851 283 R HN 0.290 nan 8.270 nan 0.000 0.432 284 A N 0.733 123.531 122.820 -0.036 0.000 2.019 284 A HA -0.063 4.257 4.320 0.000 0.000 0.219 284 A C 2.177 179.730 177.584 -0.051 0.000 1.164 284 A CA 1.564 53.577 52.037 -0.039 0.000 0.644 284 A CB -0.747 18.229 19.000 -0.040 0.000 0.805 284 A HN 0.471 nan 8.150 nan 0.000 0.449 285 G N -1.966 106.791 108.800 -0.073 0.000 2.848 285 G HA2 0.336 4.296 3.960 0.000 0.000 0.208 285 G HA3 0.336 4.296 3.960 0.000 0.000 0.208 285 G C 1.117 175.987 174.900 -0.051 0.000 1.152 285 G CA 0.582 45.635 45.100 -0.079 0.000 0.789 285 G HN 1.638 nan 8.290 nan 0.000 0.531 286 G N -1.517 107.258 108.800 -0.042 0.000 2.163 286 G HA2 -0.212 3.749 3.960 0.000 0.000 0.213 286 G HA3 -0.212 3.749 3.960 0.000 0.000 0.213 286 G C 0.126 175.016 174.900 -0.017 0.000 0.991 286 G CA -0.013 45.074 45.100 -0.021 0.000 0.653 286 G HN 0.646 nan 8.290 nan 0.000 0.518 287 V N 3.262 123.141 119.914 -0.058 0.000 2.461 287 V HA 0.447 4.567 4.120 0.000 0.000 0.275 287 V C -1.206 174.847 176.094 -0.068 0.000 1.047 287 V CA -1.317 60.929 62.300 -0.091 0.000 0.955 287 V CB 1.303 32.922 31.823 -0.339 0.000 0.988 287 V HN 0.244 nan 8.190 nan 0.000 0.471 288 P HA 0.164 nan 4.420 nan 0.000 0.271 288 P C 0.572 177.850 177.300 -0.037 0.000 1.216 288 P CA -0.168 62.923 63.100 -0.015 0.000 0.776 288 P CB 1.245 32.954 31.700 0.015 0.000 0.881 289 A N 4.230 127.024 122.820 -0.043 0.000 1.948 289 A HA -0.257 4.063 4.320 0.000 0.000 0.220 289 A C 1.624 179.187 177.584 -0.034 0.000 1.177 289 A CA 2.230 54.233 52.037 -0.056 0.000 0.636 289 A CB -1.536 17.430 19.000 -0.056 0.000 0.815 289 A HN 0.716 nan 8.150 nan 0.000 0.449 290 N N -0.576 118.116 118.700 -0.014 0.000 2.571 290 N HA -0.055 4.685 4.740 0.000 0.000 0.189 290 N C 0.758 176.283 175.510 0.026 0.000 1.154 290 N CA 1.080 54.128 53.050 -0.004 0.000 0.907 290 N CB -0.254 38.219 38.487 -0.023 0.000 0.977 290 N HN 0.561 nan 8.380 nan 0.000 0.449 291 K N -0.120 120.317 120.400 0.061 0.000 2.374 291 K HA 0.306 4.626 4.320 0.000 0.000 0.202 291 K C -0.234 176.488 176.600 0.203 0.000 1.040 291 K CA -0.078 56.315 56.287 0.177 0.000 1.085 291 K CB 0.775 33.439 32.500 0.273 0.000 0.873 291 K HN 0.228 nan 8.250 nan 0.000 0.539 292 I N 2.196 122.789 120.570 0.038 0.000 2.328 292 I HA 0.152 4.322 4.170 0.000 0.000 0.287 292 I C -0.366 175.738 176.117 -0.022 0.000 1.012 292 I CA -0.911 60.369 61.300 -0.032 0.000 1.195 292 I CB 1.534 39.413 38.000 -0.201 0.000 1.350 292 I HN -0.286 nan 8.210 nan 0.000 0.464 293 V N 7.126 127.052 119.914 0.020 0.000 2.432 293 V HA 0.153 4.273 4.120 0.000 0.000 0.275 293 V C 0.111 176.173 176.094 -0.052 0.000 1.043 293 V CA -0.624 61.654 62.300 -0.037 0.000 0.925 293 V CB 1.577 33.375 31.823 -0.041 0.000 0.985 293 V HN 0.438 nan 8.190 nan 0.000 0.466 294 L N 6.027 127.196 121.223 -0.091 0.000 2.407 294 L HA 0.546 4.886 4.340 0.000 0.000 0.282 294 L C 0.885 177.670 176.870 -0.141 0.000 1.110 294 L CA 0.544 55.330 54.840 -0.090 0.000 0.863 294 L CB 0.199 42.226 42.059 -0.054 0.000 1.207 294 L HN 0.717 nan 8.230 nan 0.000 0.454 295 G N 5.849 114.606 108.800 -0.070 0.000 2.442 295 G HA2 0.472 4.432 3.960 0.000 0.000 0.249 295 G HA3 0.472 4.432 3.960 0.000 0.000 0.249 295 G C -0.540 174.418 174.900 0.097 0.000 1.263 295 G CA -0.527 44.602 45.100 0.047 0.000 0.846 295 G HN 0.625 nan 8.290 nan 0.000 0.555 296 M N 2.921 122.601 119.600 0.132 0.000 2.484 296 M HA 0.340 4.820 4.480 0.000 0.000 0.289 296 M C -2.574 173.847 176.300 0.201 0.000 1.206 296 M CA -1.798 53.577 55.300 0.125 0.000 0.892 296 M CB 3.619 36.159 32.600 -0.101 0.000 1.712 296 M HN 0.302 nan 8.290 nan 0.000 0.462 297 P HA 0.281 nan 4.420 nan 0.000 0.288 297 P C -0.842 176.401 177.300 -0.096 0.000 1.267 297 P CA -0.339 62.593 63.100 -0.281 0.000 0.815 297 P CB 1.019 32.195 31.700 -0.874 0.000 0.989 298 L N 3.562 124.822 121.223 0.063 0.000 3.034 298 L HA 0.295 4.635 4.340 0.000 0.000 0.245 298 L C -0.316 176.714 176.870 0.266 0.000 1.295 298 L CA -0.372 54.551 54.840 0.139 0.000 1.068 298 L CB -0.687 41.468 42.059 0.160 0.000 1.426 298 L HN 0.495 nan 8.230 nan 0.000 0.531 299 Y N -3.185 117.206 120.300 0.151 0.000 2.689 299 Y HA 0.803 5.353 4.550 0.000 0.000 0.333 299 Y C -0.317 175.728 175.900 0.242 0.000 1.208 299 Y CA -1.383 56.823 58.100 0.175 0.000 1.055 299 Y CB 0.793 39.304 38.460 0.086 0.000 1.304 299 Y HN -0.115 nan 8.280 nan 0.000 0.455 300 G N 1.114 110.164 108.800 0.416 0.000 2.453 300 G HA2 0.674 4.634 3.960 0.000 0.000 0.323 300 G HA3 0.674 4.634 3.960 0.000 0.000 0.323 300 G C -1.518 173.647 174.900 0.441 0.000 1.198 300 G CA -1.466 43.875 45.100 0.401 0.000 0.959 300 G HN 0.583 nan 8.290 nan 0.000 0.482 301 R N 0.784 121.469 120.500 0.309 0.000 2.338 301 R HA 0.471 4.811 4.340 0.000 0.000 0.317 301 R C -0.136 176.103 176.300 -0.101 0.000 0.968 301 R CA -0.413 55.756 56.100 0.116 0.000 0.849 301 R CB 1.782 32.122 30.300 0.066 0.000 1.128 301 R HN 0.683 nan 8.270 nan 0.000 0.448 302 S N 2.134 117.703 115.700 -0.218 0.000 2.651 302 S HA 0.712 5.182 4.470 0.000 0.000 0.291 302 S C -0.489 173.576 174.600 -0.892 0.000 1.141 302 S CA -0.658 57.286 58.200 -0.426 0.000 1.027 302 S CB 1.111 64.178 63.200 -0.222 0.000 1.043 302 S HN 0.383 nan 8.310 nan 0.000 0.530 303 F N 0.034 119.734 119.950 -0.417 0.000 2.557 303 F HA 0.693 5.220 4.527 0.000 0.000 0.316 303 F C 0.313 176.041 175.800 -0.119 0.000 1.141 303 F CA -0.778 57.039 58.000 -0.306 0.000 0.922 303 F CB 1.896 40.609 39.000 -0.478 0.000 1.194 303 F HN 0.931 nan 8.300 nan 0.000 0.443 304 A N 2.318 125.355 122.820 0.363 0.000 2.295 304 A HA 0.603 4.924 4.320 0.000 0.000 0.318 304 A C 0.249 178.066 177.584 0.389 0.000 1.134 304 A CA -0.712 51.622 52.037 0.494 0.000 0.827 304 A CB 0.323 19.638 19.000 0.525 0.000 1.136 304 A HN 0.884 nan 8.150 nan 0.000 0.493 305 N N -0.124 118.768 118.700 0.320 0.000 2.725 305 N HA -0.138 4.602 4.740 0.000 0.000 0.251 305 N C -0.293 175.357 175.510 0.234 0.000 1.031 305 N CA 1.541 54.729 53.050 0.231 0.000 0.720 305 N CB -1.197 37.397 38.487 0.177 0.000 0.930 305 N HN 0.828 nan 8.380 nan 0.000 0.543 306 T N -1.137 113.578 114.554 0.268 0.000 2.893 306 T HA 0.306 4.656 4.350 0.000 0.000 0.291 306 T C 0.583 175.413 174.700 0.216 0.000 1.028 306 T CA -0.632 61.596 62.100 0.214 0.000 0.995 306 T CB 1.283 70.263 68.868 0.186 0.000 1.051 306 T HN -0.057 nan 8.240 nan 0.000 0.470 307 D N 1.999 122.450 120.400 0.084 0.000 2.317 307 D HA 0.274 4.914 4.640 0.000 0.000 0.211 307 D C 1.051 177.208 176.300 -0.238 0.000 0.966 307 D CA 1.003 55.017 54.000 0.023 0.000 0.876 307 D CB 0.319 41.111 40.800 -0.013 0.000 0.927 307 D HN 0.843 nan 8.370 nan 0.000 0.519 308 G N -0.324 108.302 108.800 -0.289 0.000 2.327 308 G HA2 0.184 4.144 3.960 0.000 0.000 0.291 308 G HA3 0.184 4.144 3.960 0.000 0.000 0.291 308 G C -3.043 171.580 174.900 -0.461 0.000 1.290 308 G CA -1.037 43.752 45.100 -0.519 0.000 0.857 308 G HN -0.254 nan 8.290 nan 0.000 0.520 309 P HA 0.380 nan 4.420 nan 0.000 0.268 309 P C 0.828 177.867 177.300 -0.435 0.000 1.204 309 P CA 1.962 64.669 63.100 -0.656 0.000 0.768 309 P CB 0.934 32.144 31.700 -0.818 0.000 0.842 310 G N 0.932 109.475 108.800 -0.428 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 -0.032 174.751 174.900 -0.195 0.000 1.042 310 G CA -0.106 44.832 45.100 -0.270 0.000 0.791 310 G HN 0.479 nan 8.290 nan 0.000 0.502 311 K N -0.675 119.603 120.400 -0.203 0.000 2.400 311 K HA 0.580 4.900 4.320 0.000 0.000 0.246 311 K C -2.766 173.820 176.600 -0.023 0.000 0.995 311 K CA -2.204 54.019 56.287 -0.107 0.000 0.840 311 K CB 1.729 34.165 32.500 -0.107 0.000 1.293 311 K HN -0.073 nan 8.250 nan 0.000 0.445 312 P HA 0.087 nan 4.420 nan 0.000 0.269 312 P C -1.116 176.266 177.300 0.137 0.000 1.215 312 P CA 0.210 63.335 63.100 0.042 0.000 0.780 312 P CB 0.209 31.905 31.700 -0.006 0.000 0.898 313 Y N -0.311 119.998 120.300 0.015 0.000 2.689 313 Y HA 0.733 5.283 4.550 0.000 0.000 0.333 313 Y C -1.255 174.700 175.900 0.092 0.000 1.190 313 Y CA -1.497 56.648 58.100 0.075 0.000 1.063 313 Y CB 1.194 39.735 38.460 0.136 0.000 1.294 313 Y HN 0.168 nan 8.280 nan 0.000 0.466 314 N N 0.855 119.615 118.700 0.099 0.000 2.607 314 N HA 0.520 5.260 4.740 0.000 0.000 0.271 314 N C -0.563 175.047 175.510 0.167 0.000 1.142 314 N CA 0.629 53.671 53.050 -0.013 0.000 0.810 314 N CB 1.274 39.774 38.487 0.022 0.000 1.306 314 N HN 1.502 nan 8.380 nan 0.000 0.536 315 G N 0.469 109.383 108.800 0.190 0.000 2.781 315 G HA2 -0.145 3.815 3.960 0.000 0.000 0.683 315 G HA3 -0.145 3.815 3.960 0.000 0.000 0.683 315 G C 0.311 175.445 174.900 0.391 0.000 1.390 315 G CA -0.266 44.993 45.100 0.265 0.000 0.850 315 G HN 1.256 nan 8.290 nan 0.000 0.557 316 V N -1.227 118.844 119.914 0.261 0.000 3.477 316 V HA 0.677 4.797 4.120 0.000 0.000 0.297 316 V C 1.762 178.066 176.094 0.349 0.000 1.433 316 V CA 1.157 63.563 62.300 0.176 0.000 1.052 316 V CB -0.296 31.512 31.823 -0.024 0.000 0.895 316 V HN 2.988 nan 8.190 nan 0.000 0.438 317 G N 0.947 109.959 108.800 0.352 0.000 2.645 317 G HA2 -0.176 3.784 3.960 0.000 0.000 0.239 317 G HA3 -0.176 3.784 3.960 0.000 0.000 0.239 317 G C -0.273 174.770 174.900 0.239 0.000 1.331 317 G CA 0.294 45.610 45.100 0.361 0.000 0.890 317 G HN 0.555 nan 8.290 nan 0.000 0.572 318 Q N -0.156 119.783 119.800 0.232 0.000 2.286 318 Q HA 0.657 4.997 4.340 0.000 0.000 0.169 318 Q C 0.828 176.585 176.000 -0.406 0.000 1.082 318 Q CA 0.452 56.249 55.803 -0.011 0.000 1.101 318 Q CB 0.435 29.173 28.738 -0.001 0.000 1.877 318 Q HN 1.873 nan 8.270 nan 0.000 0.561 319 G N -1.395 106.811 108.800 -0.991 0.000 2.550 319 G HA2 0.302 4.262 3.960 0.000 0.000 0.293 319 G HA3 0.302 4.262 3.960 0.000 0.000 0.293 319 G C -0.029 174.057 174.900 -1.357 0.000 1.402 319 G CA -0.132 43.845 45.100 -1.871 0.000 0.784 319 G HN 0.355 nan 8.290 nan 0.000 0.482 320 S N -1.058 113.971 115.700 -1.117 0.000 2.345 320 S HA -0.045 4.425 4.470 0.000 0.000 0.220 320 S C 1.301 175.158 174.600 -1.238 0.000 1.031 320 S CA 2.008 59.606 58.200 -1.002 0.000 0.996 320 S CB -0.176 62.534 63.200 -0.817 0.000 0.882 320 S HN 0.606 nan 8.310 nan 0.000 0.445 321 W N 1.194 122.359 121.300 -0.225 0.000 2.661 321 W HA 0.334 4.994 4.660 0.000 0.000 0.288 321 W C 0.226 176.651 176.519 -0.156 0.000 1.014 321 W CA -0.551 56.709 57.345 -0.142 0.000 1.396 321 W CB 0.618 30.028 29.460 -0.083 0.000 0.963 321 W HN 0.190 nan 8.180 nan 0.000 0.584 322 E N 0.457 120.610 120.200 -0.078 0.000 2.366 322 E HA 0.300 4.650 4.350 0.000 0.000 0.278 322 E C -0.629 175.843 176.600 -0.213 0.000 0.923 322 E CA -0.979 55.363 56.400 -0.097 0.000 0.761 322 E CB 0.808 30.482 29.700 -0.044 0.000 1.231 322 E HN -0.276 nan 8.360 nan 0.000 0.443 323 N N 0.847 119.451 118.700 -0.160 0.000 2.454 323 N HA 0.202 4.942 4.740 0.000 0.000 0.254 323 N C 1.036 176.457 175.510 -0.149 0.000 1.228 323 N CA 1.670 54.620 53.050 -0.167 0.000 0.900 323 N CB 0.966 39.415 38.487 -0.063 0.000 1.089 323 N HN 0.973 nan 8.380 nan 0.000 0.449 324 G N -0.409 108.302 108.800 -0.148 0.000 2.179 324 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 324 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 324 G C -0.298 174.532 174.900 -0.116 0.000 0.977 324 G CA 0.365 45.414 45.100 -0.085 0.000 0.641 324 G HN 0.512 nan 8.290 nan 0.000 0.533 325 V N -0.213 119.524 119.914 -0.295 0.000 2.531 325 V HA 0.749 4.869 4.120 0.000 0.000 0.301 325 V C -0.694 175.164 176.094 -0.393 0.000 1.034 325 V CA -0.852 61.350 62.300 -0.163 0.000 0.865 325 V CB 1.440 33.190 31.823 -0.122 0.000 0.995 325 V HN 0.310 nan 8.190 nan 0.000 0.424 326 W N 1.481 122.836 121.300 0.093 0.000 2.656 326 W HA 0.556 5.216 4.660 0.000 0.000 0.327 326 W C -0.199 176.374 176.519 0.091 0.000 1.041 326 W CA -0.641 56.727 57.345 0.038 0.000 1.229 326 W CB 1.047 30.513 29.460 0.010 0.000 1.397 326 W HN 0.431 nan 8.180 nan 0.000 0.479 327 D N 1.399 121.952 120.400 0.254 0.000 2.472 327 D HA -0.132 4.508 4.640 0.000 0.000 0.237 327 D C 0.843 177.256 176.300 0.187 0.000 1.141 327 D CA 0.217 54.358 54.000 0.236 0.000 0.875 327 D CB 0.528 41.448 40.800 0.200 0.000 1.192 327 D HN 0.470 nan 8.370 nan 0.000 0.450 328 Y N 3.351 123.700 120.300 0.081 0.000 2.274 328 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 328 Y C 1.904 177.783 175.900 -0.035 0.000 1.145 328 Y CA 1.766 59.857 58.100 -0.015 0.000 1.203 328 Y CB 0.031 38.515 38.460 0.041 0.000 0.984 328 Y HN 0.418 nan 8.280 nan 0.000 0.533 329 K N -0.140 120.155 120.400 -0.175 0.000 2.442 329 K HA 0.051 4.371 4.320 0.000 0.000 0.198 329 K C 1.653 178.119 176.600 -0.224 0.000 1.044 329 K CA 1.135 57.258 56.287 -0.274 0.000 0.948 329 K CB -0.344 32.107 32.500 -0.082 0.000 0.762 329 K HN 0.277 nan 8.250 nan 0.000 0.472 330 A N 1.146 123.876 122.820 -0.151 0.000 2.308 330 A HA 0.294 4.614 4.320 0.000 0.000 0.217 330 A C 0.410 177.879 177.584 -0.193 0.000 1.216 330 A CA -0.341 51.632 52.037 -0.107 0.000 0.864 330 A CB 0.028 19.042 19.000 0.023 0.000 0.902 330 A HN 0.186 nan 8.150 nan 0.000 0.499 331 L N 0.859 121.887 121.223 -0.326 0.000 2.342 331 L HA 0.450 4.790 4.340 0.000 0.000 0.271 331 L C -2.411 174.277 176.870 -0.303 0.000 1.008 331 L CA -2.459 52.139 54.840 -0.403 0.000 0.818 331 L CB 2.054 43.635 42.059 -0.796 0.000 1.296 331 L HN -0.001 nan 8.230 nan 0.000 0.427 332 P HA 0.162 nan 4.420 nan 0.000 0.276 332 P C -1.378 175.845 177.300 -0.129 0.000 1.244 332 P CA -0.569 62.476 63.100 -0.091 0.000 0.801 332 P CB 0.831 32.572 31.700 0.068 0.000 1.006 333 Q N 0.295 120.004 119.800 -0.151 0.000 2.368 333 Q HA 0.462 4.802 4.340 0.000 0.000 0.237 333 Q C 0.314 176.250 176.000 -0.107 0.000 0.987 333 Q CA -0.687 55.015 55.803 -0.168 0.000 0.896 333 Q CB 0.467 29.050 28.738 -0.257 0.000 1.241 333 Q HN 0.529 nan 8.270 nan 0.000 0.485 334 A N 0.650 123.409 122.820 -0.103 0.000 2.531 334 A HA 0.358 4.678 4.320 0.000 0.000 0.236 334 A C 1.204 178.745 177.584 -0.072 0.000 1.062 334 A CA 0.787 52.779 52.037 -0.075 0.000 0.760 334 A CB -0.716 18.241 19.000 -0.071 0.000 0.995 334 A HN 1.009 nan 8.150 nan 0.000 0.501 335 G N 0.321 109.090 108.800 -0.052 0.000 2.199 335 G HA2 0.155 4.115 3.960 0.000 0.000 0.254 335 G HA3 0.155 4.115 3.960 0.000 0.000 0.254 335 G C 0.515 175.395 174.900 -0.034 0.000 0.982 335 G CA 0.644 45.717 45.100 -0.046 0.000 0.632 335 G HN 2.240 nan 8.290 nan 0.000 0.529 336 A N -0.413 122.393 122.820 -0.024 0.000 2.294 336 A HA 0.868 5.188 4.320 0.000 0.000 0.330 336 A C 0.133 177.727 177.584 0.017 0.000 1.133 336 A CA 0.550 52.594 52.037 0.011 0.000 0.836 336 A CB 1.288 20.311 19.000 0.038 0.000 1.190 336 A HN 0.678 nan 8.150 nan 0.000 0.492 337 T N 1.787 116.364 114.554 0.038 0.000 2.807 337 T HA 0.379 4.729 4.350 0.000 0.000 0.279 337 T C -0.406 174.195 174.700 -0.165 0.000 0.993 337 T CA -0.355 61.704 62.100 -0.069 0.000 0.970 337 T CB 1.034 69.846 68.868 -0.094 0.000 0.950 337 T HN 0.680 nan 8.240 nan 0.000 0.441 338 E N 2.272 122.343 120.200 -0.216 0.000 2.343 338 E HA 0.244 4.594 4.350 0.000 0.000 0.269 338 E C -0.378 175.883 176.600 -0.565 0.000 1.047 338 E CA -0.529 55.724 56.400 -0.244 0.000 0.874 338 E CB 0.671 30.309 29.700 -0.104 0.000 1.033 338 E HN 0.543 nan 8.360 nan 0.000 0.409 339 H N 0.448 119.260 119.070 -0.430 0.000 2.679 339 H HA 0.375 4.931 4.556 0.000 0.000 0.360 339 H C -1.023 174.058 175.328 -0.412 0.000 1.105 339 H CA -0.650 55.096 56.048 -0.504 0.000 1.196 339 H CB 1.762 30.941 29.762 -0.972 0.000 1.636 339 H HN 0.160 nan 8.280 nan 0.000 0.531 340 V N 4.436 124.288 119.914 -0.104 0.000 2.540 340 V HA 0.256 4.376 4.120 0.000 0.000 0.302 340 V C 0.035 176.128 176.094 -0.001 0.000 1.035 340 V CA -0.686 61.578 62.300 -0.059 0.000 0.873 340 V CB 2.142 33.933 31.823 -0.053 0.000 0.992 340 V HN 0.513 nan 8.190 nan 0.000 0.428 341 L N 7.386 128.615 121.223 0.010 0.000 2.371 341 L HA 0.348 4.688 4.340 0.000 0.000 0.262 341 L C -1.265 175.597 176.870 -0.013 0.000 1.054 341 L CA -1.434 53.413 54.840 0.011 0.000 0.924 341 L CB 1.663 43.722 42.059 -0.000 0.000 1.295 341 L HN 0.468 nan 8.230 nan 0.000 0.441 342 P HA -0.182 nan 4.420 nan 0.000 0.218 342 P C 0.683 177.999 177.300 0.027 0.000 1.148 342 P CA 1.089 64.194 63.100 0.008 0.000 0.822 342 P CB 0.506 32.213 31.700 0.011 0.000 0.784 343 D N 0.354 120.766 120.400 0.019 0.000 2.182 343 D HA -0.132 4.508 4.640 0.000 0.000 0.201 343 D C 1.775 178.136 176.300 0.102 0.000 0.986 343 D CA 1.146 55.161 54.000 0.023 0.000 0.847 343 D CB -0.327 40.469 40.800 -0.005 0.000 0.942 343 D HN 0.410 nan 8.370 nan 0.000 0.467 344 I N -3.982 116.627 120.570 0.065 0.000 4.025 344 I HA 0.250 4.420 4.170 0.000 0.000 0.336 344 I C -0.057 176.044 176.117 -0.026 0.000 1.390 344 I CA -0.212 61.139 61.300 0.085 0.000 1.099 344 I CB -0.015 37.972 38.000 -0.022 0.000 1.049 344 I HN -0.237 nan 8.210 nan 0.000 0.394 345 M N 1.588 121.172 119.600 -0.027 0.000 2.350 345 M HA -0.182 4.298 4.480 0.000 0.000 0.190 345 M C -0.166 176.070 176.300 -0.106 0.000 0.710 345 M CA 0.794 56.047 55.300 -0.079 0.000 0.495 345 M CB -1.614 30.894 32.600 -0.154 0.000 1.136 345 M HN 0.684 nan 8.290 nan 0.000 0.901 346 A N 0.436 123.189 122.820 -0.112 0.000 2.498 346 A HA 0.953 5.273 4.320 0.000 0.000 0.298 346 A C -0.041 177.506 177.584 -0.060 0.000 1.075 346 A CA 0.122 52.088 52.037 -0.118 0.000 0.714 346 A CB 1.824 20.652 19.000 -0.286 0.000 1.299 346 A HN 0.659 nan 8.150 nan 0.000 0.407 347 S N -0.242 115.439 115.700 -0.032 0.000 2.627 347 S HA 0.945 5.415 4.470 0.000 0.000 0.283 347 S C -0.893 173.705 174.600 -0.004 0.000 1.127 347 S CA -0.534 57.623 58.200 -0.071 0.000 0.863 347 S CB 1.441 64.518 63.200 -0.206 0.000 1.121 347 S HN 1.937 nan 8.310 nan 0.000 0.479 348 Y N -1.652 118.564 120.300 -0.139 0.000 2.641 348 Y HA 0.787 5.337 4.550 0.000 0.000 0.333 348 Y C -0.869 175.069 175.900 0.064 0.000 1.174 348 Y CA -0.942 57.106 58.100 -0.086 0.000 1.057 348 Y CB 0.660 39.177 38.460 0.095 0.000 1.322 348 Y HN 0.941 nan 8.280 nan 0.000 0.457 349 S N 1.217 117.125 115.700 0.346 0.000 2.549 349 S HA 0.765 5.235 4.470 0.000 0.000 0.297 349 S C -1.727 173.183 174.600 0.516 0.000 1.115 349 S CA -0.586 57.824 58.200 0.349 0.000 1.059 349 S CB 2.051 65.490 63.200 0.399 0.000 1.046 349 S HN 0.915 nan 8.310 nan 0.000 0.506 350 Y N 0.918 121.406 120.300 0.312 0.000 2.470 350 Y HA 0.503 5.053 4.550 0.000 0.000 0.341 350 Y C -1.720 174.310 175.900 0.217 0.000 1.021 350 Y CA -0.958 57.321 58.100 0.298 0.000 1.025 350 Y CB 2.017 40.693 38.460 0.360 0.000 1.266 350 Y HN 0.844 nan 8.280 nan 0.000 0.448 351 D N 4.411 124.523 120.400 -0.481 0.000 2.464 351 D HA 0.410 5.050 4.640 0.000 0.000 0.243 351 D C 0.449 176.373 176.300 -0.627 0.000 1.104 351 D CA 0.257 54.057 54.000 -0.333 0.000 0.883 351 D CB 1.651 42.368 40.800 -0.137 0.000 1.050 351 D HN 0.792 nan 8.370 nan 0.000 0.524 352 A N 2.773 125.363 122.820 -0.383 0.000 1.933 352 A HA -0.179 4.141 4.320 0.000 0.000 0.218 352 A C 2.088 179.628 177.584 -0.073 0.000 1.175 352 A CA 2.247 54.197 52.037 -0.145 0.000 0.628 352 A CB -0.757 18.326 19.000 0.140 0.000 0.814 352 A HN 0.636 nan 8.150 nan 0.000 0.444 353 T N -0.560 113.954 114.554 -0.067 0.000 2.833 353 T HA -0.167 4.183 4.350 0.000 0.000 0.269 353 T C 1.163 175.842 174.700 -0.035 0.000 1.054 353 T CA 1.626 63.706 62.100 -0.032 0.000 1.135 353 T CB -0.462 68.388 68.868 -0.031 0.000 0.869 353 T HN 0.650 nan 8.240 nan 0.000 0.466 354 N N 0.272 118.934 118.700 -0.065 0.000 2.170 354 N HA 0.117 4.857 4.740 0.000 0.000 0.222 354 N C -0.102 175.423 175.510 0.024 0.000 1.218 354 N CA -0.327 52.709 53.050 -0.024 0.000 0.889 354 N CB -0.065 38.392 38.487 -0.050 0.000 1.083 354 N HN 0.497 nan 8.380 nan 0.000 0.520 355 K N -0.022 120.348 120.400 -0.051 0.000 3.096 355 K HA -0.212 4.108 4.320 0.000 0.000 0.266 355 K C -1.184 175.522 176.600 0.175 0.000 1.043 355 K CA 0.423 56.734 56.287 0.041 0.000 0.758 355 K CB -1.910 30.701 32.500 0.185 0.000 1.260 355 K HN 0.265 nan 8.250 nan 0.000 0.481 356 F N 1.231 121.089 119.950 -0.153 0.000 2.415 356 F HA 0.485 5.012 4.527 0.000 0.000 0.348 356 F C -0.244 175.602 175.800 0.077 0.000 1.119 356 F CA -1.412 56.586 58.000 -0.003 0.000 1.069 356 F CB 0.955 39.919 39.000 -0.060 0.000 1.124 356 F HN 0.079 nan 8.300 nan 0.000 0.472 357 L N 7.268 128.420 121.223 -0.118 0.000 2.346 357 L HA 0.715 5.055 4.340 0.000 0.000 0.276 357 L C -1.492 175.322 176.870 -0.093 0.000 1.006 357 L CA -0.400 54.514 54.840 0.124 0.000 0.817 357 L CB 1.483 43.675 42.059 0.223 0.000 1.272 357 L HN 0.512 nan 8.230 nan 0.000 0.421 358 I N 3.442 124.086 120.570 0.123 0.000 2.478 358 I HA 0.314 4.484 4.170 0.000 0.000 0.287 358 I C -0.502 175.851 176.117 0.393 0.000 1.042 358 I CA -0.566 60.836 61.300 0.170 0.000 1.067 358 I CB 2.061 40.141 38.000 0.133 0.000 1.233 358 I HN 0.607 nan 8.210 nan 0.000 0.431 359 S N 7.103 123.012 115.700 0.348 0.000 2.410 359 S HA 0.607 5.077 4.470 0.000 0.000 0.304 359 S C -0.988 173.817 174.600 0.342 0.000 1.095 359 S CA -0.251 58.140 58.200 0.317 0.000 1.089 359 S CB -0.081 63.288 63.200 0.282 0.000 0.968 359 S HN 0.479 nan 8.310 nan 0.000 0.480 360 Y N 0.926 121.327 120.300 0.168 0.000 2.609 360 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 360 Y C -1.250 174.697 175.900 0.077 0.000 1.129 360 Y CA -1.543 56.612 58.100 0.092 0.000 1.040 360 Y CB 0.380 38.932 38.460 0.152 0.000 1.310 360 Y HN 0.269 nan 8.280 nan 0.000 0.460 361 D N 2.400 122.836 120.400 0.060 0.000 2.256 361 D HA 0.213 4.853 4.640 0.000 0.000 0.250 361 D C -0.444 175.864 176.300 0.013 0.000 1.093 361 D CA -0.038 53.936 54.000 -0.043 0.000 0.882 361 D CB 1.045 41.818 40.800 -0.045 0.000 1.185 361 D HN 0.715 nan 8.370 nan 0.000 0.437 362 N N 1.273 119.968 118.700 -0.009 0.000 2.563 362 N HA 0.388 5.128 4.740 0.000 0.000 0.288 362 N C -2.371 173.169 175.510 0.050 0.000 1.246 362 N CA -1.649 51.477 53.050 0.126 0.000 0.946 362 N CB -0.097 38.471 38.487 0.136 0.000 1.213 362 N HN -0.108 nan 8.380 nan 0.000 0.578 363 P HA -0.168 nan 4.420 nan 0.000 0.216 363 P C 1.338 178.665 177.300 0.044 0.000 1.150 363 P CA 1.643 64.785 63.100 0.069 0.000 0.837 363 P CB 0.211 31.970 31.700 0.098 0.000 0.786 364 Q N -0.227 119.594 119.800 0.034 0.000 2.084 364 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 364 Q C 1.843 177.849 176.000 0.011 0.000 0.978 364 Q CA 1.507 57.321 55.803 0.019 0.000 0.844 364 Q CB -0.457 28.285 28.738 0.007 0.000 0.898 364 Q HN 0.032 nan 8.270 nan 0.000 0.426 365 V N 0.870 120.782 119.914 -0.003 0.000 2.427 365 V HA -0.227 3.893 4.120 0.000 0.000 0.248 365 V C 2.325 178.421 176.094 0.003 0.000 1.051 365 V CA 1.577 63.867 62.300 -0.016 0.000 1.048 365 V CB -0.877 30.921 31.823 -0.042 0.000 0.666 365 V HN 0.514 nan 8.190 nan 0.000 0.456 366 A N 0.320 123.153 122.820 0.022 0.000 1.902 366 A HA -0.227 4.093 4.320 0.000 0.000 0.217 366 A C 2.105 179.724 177.584 0.060 0.000 1.181 366 A CA 1.970 54.043 52.037 0.059 0.000 0.623 366 A CB -0.607 18.439 19.000 0.078 0.000 0.818 366 A HN 0.580 nan 8.150 nan 0.000 0.443 367 N N 0.170 118.898 118.700 0.047 0.000 2.084 367 N HA -0.091 4.649 4.740 0.000 0.000 0.190 367 N C 1.733 177.270 175.510 0.044 0.000 1.030 367 N CA 1.408 54.486 53.050 0.046 0.000 0.849 367 N CB -0.470 38.040 38.487 0.039 0.000 1.012 367 N HN 0.509 nan 8.380 nan 0.000 0.423 368 L N 1.257 122.501 121.223 0.035 0.000 2.042 368 L HA -0.150 4.190 4.340 0.000 0.000 0.210 368 L C 2.191 179.092 176.870 0.052 0.000 1.076 368 L CA 1.262 56.126 54.840 0.040 0.000 0.749 368 L CB -0.299 41.770 42.059 0.018 0.000 0.893 368 L HN 0.121 nan 8.230 nan 0.000 0.432 369 K N -0.518 119.898 120.400 0.028 0.000 2.211 369 K HA -0.134 4.186 4.320 0.000 0.000 0.203 369 K C 2.376 179.029 176.600 0.089 0.000 1.050 369 K CA 1.380 57.693 56.287 0.043 0.000 0.945 369 K CB -0.102 32.397 32.500 -0.002 0.000 0.732 369 K HN 0.278 nan 8.250 nan 0.000 0.451 370 S N 0.397 116.131 115.700 0.056 0.000 2.371 370 S HA -0.081 4.389 4.470 0.000 0.000 0.224 370 S C 2.171 176.784 174.600 0.021 0.000 1.029 370 S CA 1.272 59.483 58.200 0.018 0.000 0.978 370 S CB -0.339 62.875 63.200 0.024 0.000 0.833 370 S HN 0.358 nan 8.310 nan 0.000 0.466 371 G N -0.352 108.486 108.800 0.064 0.000 2.408 371 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 371 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 371 G C 1.311 176.281 174.900 0.117 0.000 1.150 371 G CA 0.893 46.039 45.100 0.077 0.000 0.776 371 G HN 0.601 nan 8.290 nan 0.000 0.542 372 Y N 1.204 121.503 120.300 -0.001 0.000 2.145 372 Y HA -0.068 4.482 4.550 0.000 0.000 0.286 372 Y C 2.582 178.475 175.900 -0.012 0.000 1.145 372 Y CA 1.266 59.365 58.100 -0.001 0.000 1.148 372 Y CB -0.246 38.192 38.460 -0.037 0.000 0.981 372 Y HN 0.176 nan 8.280 nan 0.000 0.507 373 I N 0.135 120.715 120.570 0.015 0.000 2.163 373 I HA -0.370 3.800 4.170 0.000 0.000 0.243 373 I C 2.321 178.399 176.117 -0.065 0.000 1.085 373 I CA 1.829 63.075 61.300 -0.090 0.000 1.347 373 I CB -0.348 37.579 38.000 -0.122 0.000 1.044 373 I HN 0.188 nan 8.210 nan 0.000 0.408 374 K N -0.172 120.204 120.400 -0.039 0.000 2.057 374 K HA -0.144 4.176 4.320 0.000 0.000 0.206 374 K C 2.348 178.971 176.600 0.039 0.000 1.050 374 K CA 1.528 57.848 56.287 0.055 0.000 0.935 374 K CB -0.262 32.267 32.500 0.049 0.000 0.715 374 K HN 0.154 nan 8.250 nan 0.000 0.439 375 S N 0.886 116.581 115.700 -0.007 0.000 2.356 375 S HA -0.103 4.367 4.470 0.000 0.000 0.223 375 S C 1.681 176.237 174.600 -0.073 0.000 1.032 375 S CA 1.088 59.277 58.200 -0.019 0.000 1.005 375 S CB -0.029 63.176 63.200 0.007 0.000 0.867 375 S HN 0.107 nan 8.310 nan 0.000 0.449 376 L N 1.307 122.418 121.223 -0.187 0.000 2.599 376 L HA 0.343 4.683 4.340 0.000 0.000 0.230 376 L C 1.571 178.379 176.870 -0.104 0.000 1.141 376 L CA 0.899 55.617 54.840 -0.202 0.000 0.877 376 L CB -0.751 41.060 42.059 -0.413 0.000 1.009 376 L HN 0.502 nan 8.230 nan 0.000 0.447 377 G N 0.033 108.814 108.800 -0.033 0.000 2.273 377 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 377 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 377 G C 0.392 175.311 174.900 0.032 0.000 1.047 377 G CA 0.192 45.311 45.100 0.031 0.000 0.869 377 G HN 0.274 nan 8.290 nan 0.000 0.502 378 L N -0.964 120.275 121.223 0.027 0.000 2.474 378 L HA 0.439 4.780 4.340 0.000 0.000 0.259 378 L C 2.001 178.933 176.870 0.103 0.000 1.232 378 L CA 0.242 55.089 54.840 0.011 0.000 0.821 378 L CB 0.263 42.292 42.059 -0.049 0.000 1.108 378 L HN 0.192 nan 8.230 nan 0.000 0.495 379 G N -0.726 108.098 108.800 0.041 0.000 2.848 379 G HA2 0.412 4.372 3.960 0.000 0.000 0.208 379 G HA3 0.412 4.372 3.960 0.000 0.000 0.208 379 G C 0.546 175.482 174.900 0.060 0.000 1.152 379 G CA 0.646 45.765 45.100 0.031 0.000 0.789 379 G HN 1.013 nan 8.290 nan 0.000 0.531 380 G N -1.511 107.344 108.800 0.091 0.000 2.278 380 G HA2 0.526 4.486 3.960 0.000 0.000 0.265 380 G HA3 0.526 4.486 3.960 0.000 0.000 0.265 380 G C -1.057 173.760 174.900 -0.139 0.000 1.329 380 G CA -0.226 44.880 45.100 0.011 0.000 1.017 380 G HN 1.151 nan 8.290 nan 0.000 0.472 381 A N -0.450 122.230 122.820 -0.233 0.000 2.374 381 A HA 0.905 5.225 4.320 0.000 0.000 0.317 381 A C -0.231 177.017 177.584 -0.559 0.000 1.094 381 A CA -0.220 51.525 52.037 -0.486 0.000 0.765 381 A CB 1.898 20.473 19.000 -0.708 0.000 1.268 381 A HN 1.783 nan 8.150 nan 0.000 0.438 382 M N 2.285 121.527 119.600 -0.595 0.000 2.518 382 M HA 0.568 5.048 4.480 0.000 0.000 0.300 382 M C -2.256 173.857 176.300 -0.311 0.000 1.175 382 M CA -0.498 54.665 55.300 -0.229 0.000 0.890 382 M CB 1.663 34.315 32.600 0.087 0.000 1.710 382 M HN 0.788 nan 8.290 nan 0.000 0.453 383 W N 3.202 124.701 121.300 0.332 0.000 2.936 383 W HA 0.422 5.082 4.660 0.000 0.000 0.338 383 W C -1.392 175.422 176.519 0.491 0.000 1.121 383 W CA -0.682 56.864 57.345 0.335 0.000 1.209 383 W CB 1.669 31.251 29.460 0.203 0.000 1.420 383 W HN 0.733 nan 8.180 nan 0.000 0.516 384 W N 5.312 126.815 121.300 0.339 0.000 2.499 384 W HA 0.320 4.980 4.660 0.000 0.000 0.320 384 W C -1.348 175.285 176.519 0.192 0.000 1.010 384 W CA -0.576 56.864 57.345 0.160 0.000 1.267 384 W CB 1.441 30.790 29.460 -0.185 0.000 1.316 384 W HN 0.536 nan 8.180 nan 0.000 0.431 385 D N 0.935 121.224 120.400 -0.185 0.000 2.493 385 D HA 0.292 4.932 4.640 0.000 0.000 0.239 385 D C 1.034 177.286 176.300 -0.080 0.000 1.049 385 D CA -0.420 53.473 54.000 -0.179 0.000 1.008 385 D CB 1.659 42.035 40.800 -0.707 0.000 1.398 385 D HN 0.074 nan 8.370 nan 0.000 0.513 386 S N -0.162 115.532 115.700 -0.010 0.000 2.440 386 S HA -0.247 4.223 4.470 0.000 0.000 0.238 386 S C 1.764 176.175 174.600 -0.316 0.000 1.010 386 S CA 1.319 59.531 58.200 0.020 0.000 0.972 386 S CB -1.052 62.345 63.200 0.329 0.000 0.774 386 S HN 0.588 nan 8.310 nan 0.000 0.501 387 S N 1.552 116.872 115.700 -0.633 0.000 2.515 387 S HA 0.015 4.485 4.470 0.000 0.000 0.231 387 S C 1.554 175.890 174.600 -0.439 0.000 0.987 387 S CA 0.651 58.240 58.200 -1.018 0.000 0.936 387 S CB -0.618 62.139 63.200 -0.739 0.000 0.766 387 S HN 0.794 nan 8.310 nan 0.000 0.528 388 S N -0.226 115.352 115.700 -0.204 0.000 2.602 388 S HA 0.297 4.767 4.470 0.000 0.000 0.240 388 S C -0.230 174.423 174.600 0.089 0.000 0.992 388 S CA -0.623 57.575 58.200 -0.004 0.000 0.971 388 S CB -0.118 63.134 63.200 0.087 0.000 0.855 388 S HN 0.352 nan 8.310 nan 0.000 0.481 389 D N 2.344 122.771 120.400 0.046 0.000 2.354 389 D HA 0.337 4.977 4.640 0.000 0.000 0.247 389 D C 0.003 176.376 176.300 0.120 0.000 1.138 389 D CA -0.188 53.899 54.000 0.146 0.000 0.958 389 D CB 0.894 41.696 40.800 0.003 0.000 1.144 389 D HN 0.168 nan 8.370 nan 0.000 0.458 390 K N -0.234 120.277 120.400 0.185 0.000 2.102 390 K HA 0.356 4.676 4.320 0.000 0.000 0.244 390 K C 0.266 176.897 176.600 0.052 0.000 1.021 390 K CA -0.518 55.795 56.287 0.043 0.000 0.913 390 K CB 0.779 33.275 32.500 -0.006 0.000 1.062 390 K HN 0.566 nan 8.250 nan 0.000 0.485 391 T N -2.226 112.343 114.554 0.026 0.000 2.923 391 T HA 0.625 4.975 4.350 0.000 0.000 0.281 391 T C 0.760 175.475 174.700 0.024 0.000 0.995 391 T CA -0.181 61.934 62.100 0.025 0.000 0.985 391 T CB 1.374 70.256 68.868 0.023 0.000 1.114 391 T HN 0.819 nan 8.240 nan 0.000 0.548 392 G N 1.188 109.999 108.800 0.019 0.000 2.564 392 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 392 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 392 G C 0.973 175.887 174.900 0.023 0.000 1.242 392 G CA 0.964 46.075 45.100 0.018 0.000 0.951 392 G HN 1.999 nan 8.290 nan 0.000 0.564 393 S N -0.287 115.427 115.700 0.025 0.000 2.607 393 S HA 0.134 4.604 4.470 0.000 0.000 0.224 393 S C 1.173 175.803 174.600 0.049 0.000 0.969 393 S CA 1.579 59.797 58.200 0.031 0.000 0.927 393 S CB 0.259 63.475 63.200 0.026 0.000 0.772 393 S HN 0.508 nan 8.310 nan 0.000 0.533 394 D N 1.846 122.282 120.400 0.060 0.000 2.350 394 D HA 0.133 4.773 4.640 0.000 0.000 0.213 394 D C 0.594 176.993 176.300 0.165 0.000 1.031 394 D CA 0.207 54.271 54.000 0.107 0.000 0.861 394 D CB 0.116 40.963 40.800 0.078 0.000 0.926 394 D HN 0.435 nan 8.370 nan 0.000 0.520 395 S N 0.532 116.289 115.700 0.096 0.000 2.525 395 S HA 0.043 4.513 4.470 0.000 0.000 0.285 395 S C 1.527 176.130 174.600 0.004 0.000 1.283 395 S CA -0.398 57.841 58.200 0.064 0.000 1.072 395 S CB 0.353 63.547 63.200 -0.010 0.000 0.867 395 S HN 0.116 nan 8.310 nan 0.000 0.492 396 L N 5.466 126.647 121.223 -0.069 0.000 2.109 396 L HA -0.065 4.275 4.340 0.000 0.000 0.207 396 L C 2.237 178.971 176.870 -0.226 0.000 1.086 396 L CA 1.005 55.760 54.840 -0.141 0.000 0.760 396 L CB -0.449 41.460 42.059 -0.249 0.000 0.910 396 L HN 0.737 nan 8.230 nan 0.000 0.437 397 I N -0.252 119.983 120.570 -0.559 0.000 2.163 397 I HA -0.291 3.879 4.170 0.000 0.000 0.243 397 I C 2.517 178.478 176.117 -0.261 0.000 1.085 397 I CA 1.648 62.421 61.300 -0.878 0.000 1.347 397 I CB -0.531 36.916 38.000 -0.922 0.000 1.044 397 I HN 0.263 nan 8.210 nan 0.000 0.408 398 T N 0.014 114.485 114.554 -0.139 0.000 2.746 398 T HA -0.163 4.187 4.350 0.000 0.000 0.267 398 T C 1.884 176.599 174.700 0.026 0.000 1.039 398 T CA 1.980 64.067 62.100 -0.022 0.000 1.142 398 T CB -0.351 68.510 68.868 -0.012 0.000 0.866 398 T HN 0.376 nan 8.240 nan 0.000 0.444 399 T N 1.772 116.341 114.554 0.025 0.000 2.684 399 T HA -0.086 4.264 4.350 0.000 0.000 0.267 399 T C 2.163 176.920 174.700 0.096 0.000 1.036 399 T CA 1.056 63.191 62.100 0.057 0.000 1.148 399 T CB -0.518 68.384 68.868 0.057 0.000 0.863 399 T HN 0.153 nan 8.240 nan 0.000 0.436 400 V N 0.995 121.005 119.914 0.160 0.000 2.307 400 V HA -0.125 3.995 4.120 0.000 0.000 0.245 400 V C 2.669 178.889 176.094 0.210 0.000 1.045 400 V CA 1.176 63.614 62.300 0.229 0.000 1.024 400 V CB -0.676 31.429 31.823 0.471 0.000 0.651 400 V HN 0.290 nan 8.190 nan 0.000 0.449 401 V N 0.889 120.959 119.914 0.260 0.000 2.282 401 V HA -0.291 3.829 4.120 0.000 0.000 0.249 401 V C 2.353 178.529 176.094 0.136 0.000 1.057 401 V CA 2.365 64.836 62.300 0.285 0.000 1.032 401 V CB -0.837 31.182 31.823 0.327 0.000 0.645 401 V HN 0.582 nan 8.190 nan 0.000 0.447 402 N N 0.271 119.022 118.700 0.084 0.000 2.188 402 N HA -0.075 4.665 4.740 0.000 0.000 0.184 402 N C 1.860 177.396 175.510 0.042 0.000 1.018 402 N CA 1.555 54.630 53.050 0.040 0.000 0.858 402 N CB -0.499 38.006 38.487 0.030 0.000 0.989 402 N HN 0.494 nan 8.380 nan 0.000 0.426 403 A N 0.962 123.814 122.820 0.055 0.000 1.972 403 A HA -0.029 4.291 4.320 0.000 0.000 0.219 403 A C 2.199 179.796 177.584 0.022 0.000 1.169 403 A CA 0.859 52.921 52.037 0.041 0.000 0.635 403 A CB -0.579 18.450 19.000 0.049 0.000 0.810 403 A HN 0.231 nan 8.150 nan 0.000 0.446 404 L N -1.947 119.284 121.223 0.012 0.000 2.478 404 L HA 0.163 4.504 4.340 0.000 0.000 0.223 404 L C 1.693 178.593 176.870 0.051 0.000 1.140 404 L CA 0.712 55.522 54.840 -0.050 0.000 0.842 404 L CB 0.004 41.958 42.059 -0.174 0.000 0.953 404 L HN 0.596 nan 8.230 nan 0.000 0.452 405 G N -1.300 107.532 108.800 0.053 0.000 2.273 405 G HA2 0.104 4.064 3.960 0.000 0.000 0.162 405 G HA3 0.104 4.064 3.960 0.000 0.000 0.162 405 G C 0.497 175.397 174.900 0.001 0.000 1.006 405 G CA -0.362 44.769 45.100 0.052 0.000 0.704 405 G HN 0.686 nan 8.290 nan 0.000 0.487 406 G N -1.261 107.521 108.800 -0.031 0.000 2.712 406 G HA2 0.291 4.251 3.960 0.000 0.000 0.683 406 G HA3 0.291 4.251 3.960 0.000 0.000 0.683 406 G C 0.986 175.648 174.900 -0.396 0.000 1.320 406 G CA 0.859 45.875 45.100 -0.140 0.000 0.847 406 G HN 1.803 nan 8.290 nan 0.000 0.553 407 T N -2.076 112.120 114.554 -0.597 0.000 2.946 407 T HA 0.090 4.440 4.350 0.000 0.000 0.271 407 T C 2.502 176.774 174.700 -0.714 0.000 1.104 407 T CA 2.015 63.387 62.100 -1.212 0.000 1.114 407 T CB -0.355 68.096 68.868 -0.695 0.000 0.867 407 T HN 1.989 nan 8.240 nan 0.000 0.513 408 G N 1.500 110.103 108.800 -0.328 0.000 2.471 408 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 408 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 408 G C 1.477 176.345 174.900 -0.054 0.000 1.125 408 G CA 0.860 45.875 45.100 -0.143 0.000 0.775 408 G HN 0.788 nan 8.290 nan 0.000 0.548 409 V N -3.038 116.863 119.914 -0.022 0.000 3.633 409 V HA 0.432 4.552 4.120 0.000 0.000 0.283 409 V C 0.435 176.709 176.094 0.300 0.000 1.305 409 V CA -1.060 61.322 62.300 0.137 0.000 1.153 409 V CB -0.983 30.988 31.823 0.247 0.000 0.950 409 V HN -0.040 nan 8.190 nan 0.000 0.432 410 F N 2.189 122.205 119.950 0.109 0.000 2.459 410 F HA 0.379 4.906 4.527 0.000 0.000 0.346 410 F C 1.003 176.831 175.800 0.046 0.000 1.128 410 F CA -1.501 56.561 58.000 0.104 0.000 1.268 410 F CB 0.430 39.483 39.000 0.087 0.000 1.161 410 F HN 0.292 nan 8.300 nan 0.000 0.583 411 E N 2.184 122.514 120.200 0.216 0.000 2.414 411 E HA -0.023 4.327 4.350 0.000 0.000 0.263 411 E C -0.938 175.736 176.600 0.122 0.000 1.000 411 E CA -0.339 56.124 56.400 0.104 0.000 0.914 411 E CB 0.498 30.231 29.700 0.055 0.000 0.948 411 E HN 0.379 nan 8.360 nan 0.000 0.444 412 Q N 2.479 122.331 119.800 0.086 0.000 2.348 412 Q HA 0.299 4.639 4.340 0.000 0.000 0.265 412 Q C -1.224 174.807 176.000 0.052 0.000 0.998 412 Q CA -0.536 55.311 55.803 0.073 0.000 0.831 412 Q CB 1.843 30.616 28.738 0.058 0.000 1.251 412 Q HN 0.541 nan 8.270 nan 0.000 0.456 413 S N 1.276 117.002 115.700 0.044 0.000 2.689 413 S HA 0.262 4.732 4.470 0.000 0.000 0.274 413 S C -0.635 173.979 174.600 0.024 0.000 1.176 413 S CA -0.884 57.342 58.200 0.043 0.000 1.014 413 S CB 1.660 64.907 63.200 0.080 0.000 1.071 413 S HN 0.528 nan 8.310 nan 0.000 0.478 414 Q N 2.468 122.278 119.800 0.017 0.000 2.364 414 Q HA 0.242 4.582 4.340 0.000 0.000 0.267 414 Q C 0.399 176.407 176.000 0.014 0.000 0.999 414 Q CA -0.192 55.615 55.803 0.007 0.000 0.886 414 Q CB 0.487 29.225 28.738 -0.001 0.000 1.243 414 Q HN 0.819 nan 8.270 nan 0.000 0.415 415 N N 1.517 120.228 118.700 0.017 0.000 2.364 415 N HA 0.113 4.853 4.740 0.000 0.000 0.264 415 N C -1.064 174.489 175.510 0.071 0.000 1.263 415 N CA -0.525 52.558 53.050 0.055 0.000 0.959 415 N CB 0.553 39.068 38.487 0.047 0.000 1.204 415 N HN 0.490 nan 8.380 nan 0.000 0.550 416 E N -0.854 119.444 120.200 0.165 0.000 2.151 416 E HA 0.334 4.684 4.350 0.000 0.000 0.275 416 E C -0.449 176.313 176.600 0.271 0.000 0.936 416 E CA -0.340 56.162 56.400 0.170 0.000 0.777 416 E CB 0.680 30.548 29.700 0.281 0.000 1.108 416 E HN 0.662 nan 8.360 nan 0.000 0.401 417 L N 2.533 123.861 121.223 0.174 0.000 2.701 417 L HA 0.309 4.650 4.340 0.000 0.000 0.238 417 L C -0.182 176.920 176.870 0.386 0.000 1.106 417 L CA -0.037 54.983 54.840 0.300 0.000 0.898 417 L CB 0.417 42.533 42.059 0.096 0.000 1.188 417 L HN 0.416 nan 8.230 nan 0.000 0.508 418 D N 0.182 120.614 120.400 0.053 0.000 2.274 418 D HA 0.255 4.895 4.640 0.000 0.000 0.239 418 D C -0.984 175.112 176.300 -0.340 0.000 1.104 418 D CA -0.026 53.963 54.000 -0.019 0.000 0.840 418 D CB 1.276 42.050 40.800 -0.043 0.000 1.100 418 D HN -0.032 nan 8.370 nan 0.000 0.477 419 Y N 2.151 122.518 120.300 0.111 0.000 2.584 419 Y HA 0.185 4.735 4.550 0.000 0.000 0.358 419 Y C -1.433 174.501 175.900 0.057 0.000 1.028 419 Y CA -1.658 56.505 58.100 0.105 0.000 1.148 419 Y CB 1.448 39.923 38.460 0.026 0.000 1.126 419 Y HN 0.273 nan 8.280 nan 0.000 0.658 420 P HA -0.158 nan 4.420 nan 0.000 0.221 420 P C 0.759 178.096 177.300 0.061 0.000 1.145 420 P CA 1.453 64.586 63.100 0.055 0.000 0.795 420 P CB 0.397 32.105 31.700 0.012 0.000 0.775 421 V N -3.800 116.178 119.914 0.107 0.000 3.085 421 V HA 0.321 4.441 4.120 0.000 0.000 0.345 421 V C 0.731 176.856 176.094 0.051 0.000 1.397 421 V CA -0.655 61.692 62.300 0.078 0.000 1.165 421 V CB -0.606 31.279 31.823 0.103 0.000 1.153 421 V HN -0.003 nan 8.190 nan 0.000 0.495 422 S N 1.575 117.307 115.700 0.053 0.000 2.562 422 S HA 0.137 4.607 4.470 0.000 0.000 0.281 422 S C 1.362 175.885 174.600 -0.129 0.000 1.333 422 S CA 0.460 58.647 58.200 -0.022 0.000 1.052 422 S CB 1.293 64.495 63.200 0.002 0.000 0.884 422 S HN 0.821 nan 8.310 nan 0.000 0.506 423 Q N 2.981 122.604 119.800 -0.296 0.000 2.369 423 Q HA -0.022 4.318 4.340 0.000 0.000 0.206 423 Q C -0.670 175.043 176.000 -0.478 0.000 0.963 423 Q CA 0.977 56.532 55.803 -0.413 0.000 0.894 423 Q CB -0.290 28.109 28.738 -0.565 0.000 0.965 423 Q HN 0.743 nan 8.270 nan 0.000 0.475 424 Y N 2.339 122.557 120.300 -0.137 0.000 2.404 424 Y HA 0.122 4.672 4.550 0.000 0.000 0.344 424 Y C 0.638 176.435 175.900 -0.172 0.000 0.995 424 Y CA -0.966 57.027 58.100 -0.179 0.000 1.201 424 Y CB 0.859 39.161 38.460 -0.264 0.000 1.151 424 Y HN 0.028 nan 8.280 nan 0.000 0.517 425 D N 1.731 122.123 120.400 -0.012 0.000 2.123 425 D HA -0.211 4.429 4.640 0.000 0.000 0.196 425 D C 1.604 177.862 176.300 -0.070 0.000 0.992 425 D CA 1.730 55.705 54.000 -0.040 0.000 0.833 425 D CB -0.043 40.740 40.800 -0.028 0.000 0.954 425 D HN 0.655 nan 8.370 nan 0.000 0.455 426 N N 1.472 120.104 118.700 -0.113 0.000 2.106 426 N HA -0.154 4.586 4.740 0.000 0.000 0.188 426 N C 2.122 177.507 175.510 -0.209 0.000 1.029 426 N CA 0.656 53.608 53.050 -0.163 0.000 0.848 426 N CB -1.053 37.285 38.487 -0.248 0.000 1.007 426 N HN 0.268 nan 8.380 nan 0.000 0.423 427 L N 0.208 121.260 121.223 -0.285 0.000 2.056 427 L HA 0.035 4.375 4.340 0.000 0.000 0.207 427 L C 2.871 179.557 176.870 -0.307 0.000 1.078 427 L CA 0.954 55.514 54.840 -0.466 0.000 0.749 427 L CB -0.195 41.528 42.059 -0.561 0.000 0.901 427 L HN 0.125 nan 8.230 nan 0.000 0.433 428 R N 0.089 120.504 120.500 -0.142 0.000 2.120 428 R HA -0.154 4.186 4.340 0.000 0.000 0.234 428 R C 0.822 177.107 176.300 -0.026 0.000 1.123 428 R CA 1.794 57.867 56.100 -0.045 0.000 0.975 428 R CB -0.212 30.073 30.300 -0.025 0.000 0.866 428 R HN 0.494 nan 8.270 nan 0.000 0.446 429 N N -0.745 117.927 118.700 -0.047 0.000 2.327 429 N HA 0.136 4.876 4.740 0.000 0.000 0.231 429 N C 0.068 175.580 175.510 0.003 0.000 1.130 429 N CA 0.441 53.481 53.050 -0.017 0.000 0.845 429 N CB 1.254 39.729 38.487 -0.021 0.000 1.073 429 N HN 0.368 nan 8.380 nan 0.000 0.496 430 G N 1.147 109.958 108.800 0.019 0.000 2.155 430 G HA2 -0.372 3.588 3.960 0.000 0.000 0.257 430 G HA3 -0.372 3.588 3.960 0.000 0.000 0.257 430 G C 0.457 175.455 174.900 0.165 0.000 0.983 430 G CA 0.328 45.512 45.100 0.140 0.000 0.676 430 G HN 0.402 nan 8.290 nan 0.000 0.528 431 M N -0.945 118.655 119.600 0.001 0.000 2.350 431 M HA -0.201 4.279 4.480 0.000 0.000 0.190 431 M C 1.453 177.766 176.300 0.022 0.000 0.710 431 M CA 1.330 56.623 55.300 -0.011 0.000 0.495 431 M CB -1.119 31.526 32.600 0.076 0.000 1.136 431 M HN 0.443 nan 8.290 nan 0.000 0.901 432 Q N -0.855 118.947 119.800 0.004 0.000 2.124 432 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 432 Q C 1.109 177.108 176.000 -0.002 0.000 0.977 432 Q CA 2.006 57.813 55.803 0.006 0.000 0.850 432 Q CB -0.242 28.498 28.738 0.004 0.000 0.901 432 Q HN 0.900 nan 8.270 nan 0.000 0.429 433 T N 0.000 114.548 114.554 -0.010 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 433 T CB 0.000 68.873 68.868 0.008 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658