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 1w9p_1_B 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 19.006 19.000 0.011 0.000 0.831 40 S N 0.335 116.047 115.700 0.019 0.000 2.543 40 S HA 0.774 5.244 4.470 0.001 0.000 0.274 40 S C -0.137 174.470 174.600 0.011 0.000 1.149 40 S CA 0.035 58.241 58.200 0.011 0.000 0.866 40 S CB 0.926 64.132 63.200 0.010 0.000 1.111 40 S HN 2.278 nan 8.310 nan 0.000 0.457 41 S N 1.320 117.016 115.700 -0.008 0.000 2.589 41 S HA 0.817 5.287 4.470 0.001 0.000 0.265 41 S C 0.734 175.305 174.600 -0.049 0.000 1.342 41 S CA 0.156 58.340 58.200 -0.027 0.000 1.005 41 S CB 0.301 63.473 63.200 -0.047 0.000 0.909 41 S HN 2.302 nan 8.310 nan 0.000 0.555 42 G N -0.261 108.483 108.800 -0.093 0.000 2.324 42 G HA2 0.367 4.328 3.960 0.001 0.000 0.293 42 G HA3 0.367 4.328 3.960 0.001 0.000 0.293 42 G C -1.886 172.917 174.900 -0.161 0.000 1.297 42 G CA -1.070 43.940 45.100 -0.150 0.000 0.853 42 G HN 0.612 nan 8.290 nan 0.000 0.535 43 Y N 0.886 121.239 120.300 0.088 0.000 2.346 43 Y HA 0.576 5.127 4.550 0.001 0.000 0.330 43 Y C 1.545 177.427 175.900 -0.030 0.000 1.178 43 Y CA 0.061 58.187 58.100 0.044 0.000 1.331 43 Y CB 0.756 39.289 38.460 0.122 0.000 1.253 43 Y HN 0.307 nan 8.280 nan 0.000 0.529 44 R N 0.702 121.210 120.500 0.014 0.000 2.540 44 R HA 0.566 4.906 4.340 0.001 0.000 0.287 44 R C -0.633 175.564 176.300 -0.171 0.000 0.980 44 R CA -0.857 55.147 56.100 -0.159 0.000 0.966 44 R CB 1.543 31.594 30.300 -0.415 0.000 1.106 44 R HN 0.545 nan 8.270 nan 0.000 0.480 45 S N 1.774 117.338 115.700 -0.227 0.000 2.718 45 S HA 0.354 4.824 4.470 0.001 0.000 0.294 45 S C -0.966 173.694 174.600 0.101 0.000 1.157 45 S CA -0.638 57.526 58.200 -0.061 0.000 1.121 45 S CB 0.678 63.723 63.200 -0.259 0.000 1.015 45 S HN 0.301 nan 8.310 nan 0.000 0.479 46 V N 4.905 124.911 119.914 0.153 0.000 2.513 46 V HA 0.766 4.886 4.120 0.001 0.000 0.299 46 V C -0.195 176.095 176.094 0.325 0.000 1.035 46 V CA -0.686 61.730 62.300 0.194 0.000 0.889 46 V CB 1.636 33.515 31.823 0.094 0.000 0.988 46 V HN 0.599 nan 8.190 nan 0.000 0.440 47 V N 4.870 124.939 119.914 0.258 0.000 2.841 47 V HA 0.572 4.692 4.120 0.001 0.000 0.310 47 V C -1.650 174.523 176.094 0.133 0.000 1.090 47 V CA -0.559 61.925 62.300 0.307 0.000 0.930 47 V CB 2.321 34.327 31.823 0.306 0.000 1.014 47 V HN 0.753 nan 8.190 nan 0.000 0.425 48 Y N 5.352 125.764 120.300 0.186 0.000 2.336 48 Y HA 0.477 5.027 4.550 0.001 0.000 0.335 48 Y C -0.257 175.550 175.900 -0.154 0.000 1.046 48 Y CA 0.059 58.180 58.100 0.035 0.000 1.198 48 Y CB 1.435 39.905 38.460 0.016 0.000 1.182 48 Y HN 0.636 nan 8.280 nan 0.000 0.502 49 F N 5.329 125.219 119.950 -0.099 0.000 2.402 49 F HA 0.547 5.075 4.527 0.001 0.000 0.355 49 F C -0.626 174.925 175.800 -0.414 0.000 1.123 49 F CA -1.283 56.615 58.000 -0.171 0.000 1.021 49 F CB 0.561 39.562 39.000 0.002 0.000 1.160 49 F HN 0.230 nan 8.300 nan 0.000 0.451 50 V N 4.398 123.602 119.914 -1.183 0.000 2.509 50 V HA 0.280 4.400 4.120 0.001 0.000 0.284 50 V C 0.817 176.218 176.094 -1.156 0.000 1.047 50 V CA -0.517 60.932 62.300 -1.419 0.000 0.952 50 V CB 1.207 31.647 31.823 -2.305 0.000 0.988 50 V HN 0.867 nan 8.190 nan 0.000 0.469 51 N N 4.217 122.497 118.700 -0.700 0.000 2.443 51 N HA -0.166 4.574 4.740 0.001 0.000 0.184 51 N C 1.129 176.635 175.510 -0.006 0.000 1.037 51 N CA 1.801 54.747 53.050 -0.174 0.000 0.896 51 N CB -0.670 37.771 38.487 -0.077 0.000 0.959 51 N HN 0.993 nan 8.380 nan 0.000 0.442 52 W N -1.202 120.087 121.300 -0.019 0.000 3.180 52 W HA 0.615 5.275 4.660 0.001 0.000 0.254 52 W C 1.581 178.079 176.519 -0.036 0.000 1.318 52 W CA -0.200 57.228 57.345 0.138 0.000 1.608 52 W CB -0.370 29.224 29.460 0.223 0.000 1.124 52 W HN 0.107 nan 8.180 nan 0.000 0.694 53 A N 2.207 124.730 122.820 -0.494 0.000 2.067 53 A HA -0.110 4.210 4.320 0.001 0.000 0.219 53 A C 1.893 179.354 177.584 -0.205 0.000 1.158 53 A CA 1.483 53.229 52.037 -0.485 0.000 0.661 53 A CB -1.011 17.524 19.000 -0.774 0.000 0.801 53 A HN 0.691 nan 8.150 nan 0.000 0.452 54 I N -4.600 115.871 120.570 -0.165 0.000 3.334 54 I HA 0.013 4.183 4.170 0.001 0.000 0.282 54 I C 1.476 177.510 176.117 -0.138 0.000 1.313 54 I CA 0.476 61.708 61.300 -0.113 0.000 1.396 54 I CB -0.326 37.590 38.000 -0.139 0.000 1.054 54 I HN 0.213 nan 8.210 nan 0.000 0.495 55 Y N 1.842 122.201 120.300 0.098 0.000 3.255 55 Y HA 0.437 4.987 4.550 0.001 0.000 0.254 55 Y C 2.580 178.491 175.900 0.018 0.000 0.887 55 Y CA 0.824 58.985 58.100 0.102 0.000 1.161 55 Y CB -1.270 37.266 38.460 0.127 0.000 1.152 55 Y HN -0.108 nan 8.280 nan 0.000 0.513 56 G N -0.023 108.874 108.800 0.162 0.000 2.450 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 56 G C 1.514 176.291 174.900 -0.206 0.000 1.130 56 G CA 0.874 46.006 45.100 0.054 0.000 0.760 56 G HN 0.317 nan 8.290 nan 0.000 0.557 57 R N -0.411 119.743 120.500 -0.577 0.000 2.235 57 R HA 0.010 4.350 4.340 0.001 0.000 0.213 57 R C 1.106 177.360 176.300 -0.076 0.000 1.059 57 R CA 0.431 56.214 56.100 -0.529 0.000 0.997 57 R CB -0.195 29.701 30.300 -0.674 0.000 0.884 57 R HN 0.343 nan 8.270 nan 0.000 0.462 58 N N 0.955 119.654 118.700 -0.001 0.000 2.714 58 N HA -0.263 4.478 4.740 0.001 0.000 0.252 58 N C -1.467 174.119 175.510 0.126 0.000 1.014 58 N CA 0.761 53.863 53.050 0.087 0.000 0.735 58 N CB -1.169 37.389 38.487 0.118 0.000 0.924 58 N HN 0.449 nan 8.380 nan 0.000 0.540 59 H N 0.118 119.171 119.070 -0.029 0.000 2.589 59 H HA 0.627 5.183 4.556 0.001 0.000 0.335 59 H C -0.547 174.859 175.328 0.130 0.000 1.019 59 H CA -0.681 55.366 56.048 -0.001 0.000 1.213 59 H CB 0.628 30.317 29.762 -0.122 0.000 1.472 59 H HN 0.380 nan 8.280 nan 0.000 0.508 60 N N 4.934 123.523 118.700 -0.186 0.000 2.402 60 N HA 0.236 4.977 4.740 0.001 0.000 0.294 60 N C -2.107 173.184 175.510 -0.366 0.000 1.203 60 N CA -1.899 51.074 53.050 -0.128 0.000 0.838 60 N CB 1.890 40.234 38.487 -0.237 0.000 1.306 60 N HN 0.372 nan 8.380 nan 0.000 0.510 61 P HA -0.180 nan 4.420 nan 0.000 0.216 61 P C 0.585 177.615 177.300 -0.449 0.000 1.150 61 P CA 1.429 64.072 63.100 -0.761 0.000 0.843 61 P CB 0.208 31.421 31.700 -0.813 0.000 0.787 62 Q N -0.726 118.818 119.800 -0.427 0.000 2.368 62 Q HA -0.153 4.188 4.340 0.001 0.000 0.210 62 Q C 1.332 177.207 176.000 -0.208 0.000 0.982 62 Q CA 1.230 56.851 55.803 -0.305 0.000 0.884 62 Q CB -0.794 27.755 28.738 -0.315 0.000 0.933 62 Q HN 0.364 nan 8.270 nan 0.000 0.460 63 D N -0.454 119.814 120.400 -0.220 0.000 2.349 63 D HA 0.028 4.669 4.640 0.001 0.000 0.215 63 D C 0.027 176.314 176.300 -0.022 0.000 1.016 63 D CA 0.159 54.095 54.000 -0.107 0.000 0.870 63 D CB 0.205 40.954 40.800 -0.086 0.000 0.917 63 D HN 0.267 nan 8.370 nan 0.000 0.524 64 L N 2.729 123.916 121.223 -0.059 0.000 2.456 64 L HA 0.090 4.431 4.340 0.001 0.000 0.272 64 L C -1.617 175.255 176.870 0.005 0.000 1.189 64 L CA -1.124 53.727 54.840 0.020 0.000 0.846 64 L CB 0.248 42.299 42.059 -0.014 0.000 1.111 64 L HN -0.194 nan 8.230 nan 0.000 0.475 65 P HA 0.012 nan 4.420 nan 0.000 0.225 65 P C 1.029 178.346 177.300 0.028 0.000 1.813 65 P CA -0.205 62.904 63.100 0.016 0.000 1.013 65 P CB 0.151 31.854 31.700 0.005 0.000 1.961 66 V N 0.500 120.420 119.914 0.009 0.000 2.380 66 V HA -0.280 3.841 4.120 0.001 0.000 0.251 66 V C 1.889 178.014 176.094 0.052 0.000 1.063 66 V CA 1.594 63.901 62.300 0.012 0.000 1.055 66 V CB -1.525 30.282 31.823 -0.027 0.000 0.657 66 V HN 0.200 nan 8.190 nan 0.000 0.455 67 E N 0.392 120.626 120.200 0.056 0.000 2.268 67 E HA -0.080 4.271 4.350 0.001 0.000 0.195 67 E C 1.968 178.682 176.600 0.191 0.000 0.995 67 E CA 0.940 57.394 56.400 0.089 0.000 0.836 67 E CB -0.148 29.580 29.700 0.047 0.000 0.763 67 E HN 0.636 nan 8.360 nan 0.000 0.491 68 R N 0.167 120.786 120.500 0.198 0.000 2.507 68 R HA 0.283 4.624 4.340 0.001 0.000 0.298 68 R C -0.213 176.285 176.300 0.330 0.000 0.999 68 R CA -0.039 56.264 56.100 0.339 0.000 1.082 68 R CB 0.448 30.859 30.300 0.184 0.000 1.246 68 R HN 0.016 nan 8.270 nan 0.000 0.553 69 L N -1.158 120.172 121.223 0.179 0.000 2.350 69 L HA 0.400 4.740 4.340 0.001 0.000 0.260 69 L C 1.080 177.877 176.870 -0.122 0.000 1.015 69 L CA -0.524 54.316 54.840 -0.000 0.000 0.821 69 L CB 2.343 44.434 42.059 0.055 0.000 1.370 69 L HN -0.016 nan 8.230 nan 0.000 0.416 70 T N -4.273 110.161 114.554 -0.200 0.000 2.964 70 T HA 0.270 4.621 4.350 0.001 0.000 0.249 70 T C 0.155 174.651 174.700 -0.340 0.000 1.000 70 T CA 0.118 62.071 62.100 -0.247 0.000 0.992 70 T CB 0.101 68.818 68.868 -0.253 0.000 1.087 70 T HN 0.545 nan 8.240 nan 0.000 0.489 71 H N -0.247 118.818 119.070 -0.007 0.000 2.865 71 H HA 0.737 5.294 4.556 0.001 0.000 0.362 71 H C -1.530 173.836 175.328 0.063 0.000 1.114 71 H CA -0.699 55.389 56.048 0.066 0.000 1.208 71 H CB 2.275 32.127 29.762 0.151 0.000 1.727 71 H HN 0.048 nan 8.280 nan 0.000 0.534 72 V N 4.188 124.204 119.914 0.169 0.000 2.487 72 V HA 0.306 4.426 4.120 0.001 0.000 0.298 72 V C -0.541 175.617 176.094 0.106 0.000 1.028 72 V CA -0.703 61.669 62.300 0.120 0.000 0.860 72 V CB 1.524 33.395 31.823 0.080 0.000 0.991 72 V HN 0.536 nan 8.190 nan 0.000 0.427 73 L N 5.152 126.379 121.223 0.007 0.000 2.276 73 L HA 0.462 4.803 4.340 0.001 0.000 0.286 73 L C -0.864 176.062 176.870 0.094 0.000 1.024 73 L CA -0.679 54.126 54.840 -0.058 0.000 0.826 73 L CB 0.938 42.708 42.059 -0.481 0.000 1.211 73 L HN 0.592 nan 8.230 nan 0.000 0.422 74 Y N 3.521 123.825 120.300 0.007 0.000 2.486 74 Y HA 0.486 5.036 4.550 0.001 0.000 0.348 74 Y C 0.196 176.096 175.900 0.001 0.000 1.000 74 Y CA -0.653 57.478 58.100 0.052 0.000 1.253 74 Y CB 0.894 39.408 38.460 0.089 0.000 1.140 74 Y HN 0.619 nan 8.280 nan 0.000 0.526 75 A N 6.424 128.968 122.820 -0.459 0.000 2.337 75 A HA 0.786 5.106 4.320 0.001 0.000 0.329 75 A C -1.723 175.554 177.584 -0.511 0.000 1.146 75 A CA -0.414 51.211 52.037 -0.686 0.000 0.800 75 A CB 0.482 18.653 19.000 -1.380 0.000 1.220 75 A HN 0.624 nan 8.150 nan 0.000 0.472 76 F N 0.251 120.271 119.950 0.117 0.000 2.599 76 F HA 0.692 5.219 4.527 0.001 0.000 0.311 76 F C 0.537 176.341 175.800 0.007 0.000 1.076 76 F CA -0.381 57.708 58.000 0.149 0.000 0.937 76 F CB 2.275 41.462 39.000 0.311 0.000 1.282 76 F HN 0.761 nan 8.300 nan 0.000 0.460 77 A N 1.774 124.688 122.820 0.156 0.000 2.282 77 A HA 0.662 4.983 4.320 0.001 0.000 0.319 77 A C -0.660 176.686 177.584 -0.396 0.000 1.121 77 A CA -0.462 51.486 52.037 -0.148 0.000 0.836 77 A CB 0.902 19.824 19.000 -0.129 0.000 1.146 77 A HN 0.709 nan 8.150 nan 0.000 0.494 78 N N -0.723 117.468 118.700 -0.849 0.000 2.518 78 N HA 0.574 5.315 4.740 0.001 0.000 0.284 78 N C -1.468 173.588 175.510 -0.758 0.000 1.230 78 N CA -0.389 52.011 53.050 -1.083 0.000 0.941 78 N CB 1.786 39.282 38.487 -1.652 0.000 1.219 78 N HN 0.627 nan 8.380 nan 0.000 0.560 79 V N 1.353 120.924 119.914 -0.573 0.000 2.577 79 V HA 0.507 4.628 4.120 0.001 0.000 0.303 79 V C -0.803 175.186 176.094 -0.175 0.000 1.042 79 V CA -0.801 61.294 62.300 -0.342 0.000 0.872 79 V CB 1.127 32.723 31.823 -0.377 0.000 0.998 79 V HN 0.657 nan 8.190 nan 0.000 0.423 80 R N 7.968 128.466 120.500 -0.004 0.000 2.401 80 R HA 0.261 4.602 4.340 0.001 0.000 0.299 80 R C -1.593 174.670 176.300 -0.061 0.000 1.064 80 R CA -1.155 54.941 56.100 -0.006 0.000 1.000 80 R CB 0.967 31.254 30.300 -0.022 0.000 0.973 80 R HN 0.622 nan 8.270 nan 0.000 0.438 81 P HA -0.168 nan 4.420 nan 0.000 0.217 81 P C 0.285 177.557 177.300 -0.047 0.000 1.150 81 P CA 1.312 64.364 63.100 -0.080 0.000 0.832 81 P CB 0.388 32.040 31.700 -0.079 0.000 0.787 82 E N -0.555 119.622 120.200 -0.038 0.000 2.299 82 E HA -0.032 4.318 4.350 0.001 0.000 0.193 82 E C 1.853 178.443 176.600 -0.018 0.000 0.998 82 E CA 1.618 58.003 56.400 -0.026 0.000 0.851 82 E CB -0.575 29.108 29.700 -0.029 0.000 0.795 82 E HN 0.453 nan 8.360 nan 0.000 0.492 83 T N -4.732 109.811 114.554 -0.019 0.000 2.954 83 T HA 0.345 4.695 4.350 0.001 0.000 0.252 83 T C 1.520 176.230 174.700 0.017 0.000 0.983 83 T CA 0.711 62.806 62.100 -0.008 0.000 0.941 83 T CB 0.810 69.662 68.868 -0.026 0.000 1.141 83 T HN 0.162 nan 8.240 nan 0.000 0.500 84 G N 1.777 110.590 108.800 0.022 0.000 2.176 84 G HA2 -0.273 3.687 3.960 0.001 0.000 0.253 84 G HA3 -0.273 3.687 3.960 0.001 0.000 0.253 84 G C -0.143 174.782 174.900 0.042 0.000 0.979 84 G CA 0.281 45.433 45.100 0.088 0.000 0.641 84 G HN 0.940 nan 8.290 nan 0.000 0.530 85 E N 0.623 120.815 120.200 -0.014 0.000 2.417 85 E HA 0.367 4.717 4.350 0.001 0.000 0.261 85 E C 0.187 176.747 176.600 -0.068 0.000 1.000 85 E CA -0.350 56.021 56.400 -0.049 0.000 0.919 85 E CB 0.614 30.283 29.700 -0.053 0.000 0.955 85 E HN 0.153 nan 8.360 nan 0.000 0.455 86 V N 6.470 126.265 119.914 -0.198 0.000 2.439 86 V HA 0.300 4.420 4.120 0.001 0.000 0.282 86 V C -0.649 175.420 176.094 -0.042 0.000 1.039 86 V CA -0.309 61.817 62.300 -0.289 0.000 0.913 86 V CB 0.264 31.729 31.823 -0.597 0.000 0.983 86 V HN 0.609 nan 8.190 nan 0.000 0.460 87 Y N 3.187 123.352 120.300 -0.225 0.000 2.588 87 Y HA 0.770 5.321 4.550 0.001 0.000 0.343 87 Y C -0.706 175.130 175.900 -0.108 0.000 1.065 87 Y CA -2.036 55.981 58.100 -0.138 0.000 1.038 87 Y CB 1.139 39.527 38.460 -0.121 0.000 1.297 87 Y HN 0.362 nan 8.280 nan 0.000 0.467 88 M N 1.991 121.621 119.600 0.051 0.000 2.240 88 M HA 0.182 4.663 4.480 0.001 0.000 0.333 88 M C 0.967 177.260 176.300 -0.011 0.000 1.110 88 M CA 0.563 55.883 55.300 0.033 0.000 1.173 88 M CB 0.826 33.520 32.600 0.156 0.000 1.458 88 M HN 1.007 nan 8.290 nan 0.000 0.458 89 T N -3.322 111.220 114.554 -0.020 0.000 3.022 89 T HA 0.129 4.479 4.350 0.001 0.000 0.250 89 T C 0.101 174.890 174.700 0.148 0.000 1.060 89 T CA 0.002 62.098 62.100 -0.006 0.000 1.013 89 T CB 0.250 69.086 68.868 -0.053 0.000 0.982 89 T HN 0.579 nan 8.240 nan 0.000 0.508 90 D N 1.350 121.874 120.400 0.206 0.000 2.323 90 D HA 0.257 4.898 4.640 0.001 0.000 0.242 90 D C 1.160 177.623 176.300 0.271 0.000 1.347 90 D CA 0.010 54.172 54.000 0.270 0.000 0.988 90 D CB 1.672 42.682 40.800 0.351 0.000 1.314 90 D HN 0.151 nan 8.370 nan 0.000 0.564 91 S N 3.259 119.109 115.700 0.249 0.000 2.383 91 S HA -0.160 4.311 4.470 0.001 0.000 0.229 91 S C 1.948 176.705 174.600 0.262 0.000 1.030 91 S CA 0.356 58.691 58.200 0.227 0.000 1.002 91 S CB -0.560 62.761 63.200 0.203 0.000 0.829 91 S HN 0.736 nan 8.310 nan 0.000 0.467 92 W N 2.578 123.967 121.300 0.149 0.000 2.353 92 W HA -0.116 4.545 4.660 0.001 0.000 0.319 92 W C 2.504 179.091 176.519 0.112 0.000 1.207 92 W CA 1.544 58.968 57.345 0.133 0.000 1.291 92 W CB -0.702 28.863 29.460 0.176 0.000 1.159 92 W HN 0.451 nan 8.180 nan 0.000 0.478 93 A N 0.844 123.748 122.820 0.140 0.000 1.898 93 A HA -0.217 4.103 4.320 0.001 0.000 0.216 93 A C 1.672 179.293 177.584 0.062 0.000 1.181 93 A CA 2.069 54.096 52.037 -0.017 0.000 0.620 93 A CB -1.007 18.078 19.000 0.141 0.000 0.819 93 A HN 0.313 nan 8.150 nan 0.000 0.442 94 D N -0.125 120.372 120.400 0.162 0.000 2.085 94 D HA -0.072 4.569 4.640 0.001 0.000 0.199 94 D C 1.782 178.082 176.300 -0.000 0.000 0.981 94 D CA 1.980 56.080 54.000 0.167 0.000 0.834 94 D CB -0.231 40.705 40.800 0.226 0.000 0.992 94 D HN 0.704 nan 8.370 nan 0.000 0.457 95 I N -3.368 117.198 120.570 -0.005 0.000 4.439 95 I HA 0.306 4.476 4.170 0.001 0.000 0.331 95 I C 1.226 177.360 176.117 0.028 0.000 1.345 95 I CA -0.090 61.170 61.300 -0.066 0.000 1.193 95 I CB 0.500 38.427 38.000 -0.122 0.000 1.221 95 I HN -0.247 nan 8.210 nan 0.000 0.429 96 E N 2.001 122.210 120.200 0.017 0.000 2.206 96 E HA 0.129 4.479 4.350 0.001 0.000 0.195 96 E C 0.605 177.077 176.600 -0.213 0.000 0.935 96 E CA -0.224 56.208 56.400 0.053 0.000 0.875 96 E CB 0.438 30.248 29.700 0.183 0.000 0.841 96 E HN 0.260 nan 8.360 nan 0.000 0.477 97 K N 1.658 121.602 120.400 -0.760 0.000 2.550 97 K HA -0.065 4.256 4.320 0.001 0.000 0.280 97 K C -0.818 175.437 176.600 -0.575 0.000 0.987 97 K CA 0.542 56.050 56.287 -1.297 0.000 1.048 97 K CB 0.304 31.797 32.500 -1.679 0.000 0.879 97 K HN 0.135 nan 8.250 nan 0.000 0.491 98 H N 2.433 121.109 119.070 -0.657 0.000 2.458 98 H HA 0.208 4.764 4.556 0.001 0.000 0.330 98 H C -0.969 174.042 175.328 -0.529 0.000 1.111 98 H CA -0.901 54.837 56.048 -0.516 0.000 1.245 98 H CB 0.850 30.320 29.762 -0.486 0.000 1.456 98 H HN 0.472 nan 8.280 nan 0.000 0.488 99 Y N 1.769 121.965 120.300 -0.173 0.000 2.587 99 Y HA 0.235 4.785 4.550 0.001 0.000 0.337 99 Y C -1.998 173.801 175.900 -0.169 0.000 1.065 99 Y CA -2.642 55.372 58.100 -0.144 0.000 1.126 99 Y CB 0.808 39.180 38.460 -0.148 0.000 1.279 99 Y HN 0.584 nan 8.280 nan 0.000 0.489 100 P HA 0.109 nan 4.420 nan 0.000 0.262 100 P C 0.454 177.718 177.300 -0.059 0.000 1.182 100 P CA 1.955 65.043 63.100 -0.020 0.000 0.761 100 P CB 0.311 32.013 31.700 0.002 0.000 0.795 101 G N 1.832 110.568 108.800 -0.106 0.000 2.213 101 G HA2 -0.152 3.808 3.960 0.001 0.000 0.226 101 G HA3 -0.152 3.808 3.960 0.001 0.000 0.226 101 G C -0.231 174.558 174.900 -0.185 0.000 0.992 101 G CA -0.430 44.601 45.100 -0.116 0.000 0.632 101 G HN 0.508 nan 8.290 nan 0.000 0.511 102 D N 0.653 120.855 120.400 -0.329 0.000 2.175 102 D HA 0.697 5.338 4.640 0.001 0.000 0.248 102 D C 0.010 175.832 176.300 -0.796 0.000 1.047 102 D CA 0.564 54.191 54.000 -0.622 0.000 0.883 102 D CB 1.749 41.859 40.800 -1.150 0.000 1.180 102 D HN 0.262 nan 8.370 nan 0.000 0.438 103 S N 0.757 116.029 115.700 -0.714 0.000 2.565 103 S HA 0.256 4.726 4.470 0.001 0.000 0.269 103 S C -0.768 173.606 174.600 -0.376 0.000 1.153 103 S CA -0.830 57.035 58.200 -0.558 0.000 0.835 103 S CB 0.399 63.461 63.200 -0.230 0.000 1.122 103 S HN 0.542 nan 8.310 nan 0.000 0.462 104 W N 1.883 123.203 121.300 0.034 0.000 3.180 104 W HA 0.093 4.753 4.660 0.001 0.000 0.254 104 W C 2.361 178.922 176.519 0.071 0.000 1.318 104 W CA 0.359 57.745 57.345 0.068 0.000 1.608 104 W CB -0.078 29.407 29.460 0.043 0.000 1.124 104 W HN 0.823 nan 8.180 nan 0.000 0.694 105 S N -0.615 115.207 115.700 0.203 0.000 2.442 105 S HA -0.154 4.317 4.470 0.001 0.000 0.236 105 S C 0.497 175.181 174.600 0.140 0.000 1.007 105 S CA 0.756 59.040 58.200 0.141 0.000 0.965 105 S CB -0.525 62.721 63.200 0.077 0.000 0.773 105 S HN 0.046 nan 8.310 nan 0.000 0.504 106 D N 3.668 124.169 120.400 0.169 0.000 2.451 106 D HA 0.149 4.790 4.640 0.001 0.000 0.254 106 D C 0.769 177.170 176.300 0.169 0.000 1.204 106 D CA 0.652 54.745 54.000 0.156 0.000 0.896 106 D CB 0.945 41.864 40.800 0.198 0.000 1.136 106 D HN 0.591 nan 8.370 nan 0.000 0.499 107 T N -0.535 114.085 114.554 0.110 0.000 2.816 107 T HA 0.549 4.899 4.350 0.001 0.000 0.282 107 T C 0.998 175.753 174.700 0.091 0.000 0.993 107 T CA -0.077 62.081 62.100 0.096 0.000 0.994 107 T CB 1.462 70.367 68.868 0.063 0.000 1.025 107 T HN 0.605 nan 8.240 nan 0.000 0.529 108 G N 1.430 110.276 108.800 0.077 0.000 2.539 108 G HA2 -0.219 3.742 3.960 0.001 0.000 0.256 108 G HA3 -0.219 3.742 3.960 0.001 0.000 0.256 108 G C -0.364 174.594 174.900 0.098 0.000 1.233 108 G CA 0.046 45.185 45.100 0.066 0.000 0.936 108 G HN 1.162 nan 8.290 nan 0.000 0.571 109 N N 1.624 120.380 118.700 0.092 0.000 2.424 109 N HA 0.489 5.230 4.740 0.001 0.000 0.271 109 N C -0.549 175.096 175.510 0.224 0.000 0.985 109 N CA -0.503 52.635 53.050 0.148 0.000 0.921 109 N CB 0.439 38.968 38.487 0.069 0.000 1.149 109 N HN 0.610 nan 8.380 nan 0.000 0.492 110 N N 1.381 120.222 118.700 0.235 0.000 2.312 110 N HA 0.398 5.139 4.740 0.001 0.000 0.296 110 N C -1.558 173.765 175.510 -0.311 0.000 1.193 110 N CA -0.564 52.484 53.050 -0.003 0.000 0.773 110 N CB 2.523 40.948 38.487 -0.102 0.000 1.435 110 N HN 0.233 nan 8.380 nan 0.000 0.484 111 V N 1.826 121.281 119.914 -0.765 0.000 2.495 111 V HA 0.528 4.649 4.120 0.001 0.000 0.298 111 V C -1.244 174.285 176.094 -0.941 0.000 1.031 111 V CA -0.130 61.632 62.300 -0.897 0.000 0.871 111 V CB 0.673 31.787 31.823 -1.181 0.000 0.988 111 V HN 0.657 nan 8.190 nan 0.000 0.432 112 Y N 4.228 124.399 120.300 -0.216 0.000 3.304 112 Y HA 0.814 5.364 4.550 0.001 0.000 0.302 112 Y C 1.424 177.225 175.900 -0.165 0.000 1.660 112 Y CA 0.353 58.353 58.100 -0.166 0.000 0.779 112 Y CB -0.201 38.218 38.460 -0.069 0.000 1.242 112 Y HN 0.944 nan 8.280 nan 0.000 0.741 113 G N 0.253 109.092 108.800 0.065 0.000 2.578 113 G HA2 -0.306 3.654 3.960 0.001 0.000 0.275 113 G HA3 -0.306 3.654 3.960 0.001 0.000 0.275 113 G C 0.865 175.783 174.900 0.029 0.000 1.271 113 G CA 0.075 45.155 45.100 -0.034 0.000 0.941 113 G HN 0.789 nan 8.290 nan 0.000 0.564 114 C N 0.092 119.377 119.300 -0.026 0.000 2.435 114 C HA 0.036 4.496 4.460 0.001 0.000 0.279 114 C C 3.009 177.785 174.990 -0.356 0.000 1.321 114 C CA 1.021 59.939 59.018 -0.167 0.000 1.752 114 C CB -1.390 26.314 27.740 -0.061 0.000 1.959 114 C HN 0.513 nan 8.230 nan 0.000 0.500 115 I N 1.773 122.128 120.570 -0.358 0.000 2.163 115 I HA -0.210 3.960 4.170 0.001 0.000 0.243 115 I C 2.557 178.450 176.117 -0.374 0.000 1.085 115 I CA 1.761 62.792 61.300 -0.447 0.000 1.347 115 I CB -1.280 36.463 38.000 -0.428 0.000 1.044 115 I HN 0.468 nan 8.210 nan 0.000 0.408 116 K N 0.440 120.656 120.400 -0.308 0.000 2.057 116 K HA -0.190 4.131 4.320 0.001 0.000 0.206 116 K C 2.085 178.569 176.600 -0.192 0.000 1.050 116 K CA 1.115 57.249 56.287 -0.255 0.000 0.935 116 K CB 0.079 32.429 32.500 -0.250 0.000 0.715 116 K HN 0.225 nan 8.250 nan 0.000 0.439 117 Q N 0.793 120.448 119.800 -0.242 0.000 2.124 117 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 117 Q C 2.251 178.072 176.000 -0.297 0.000 0.977 117 Q CA 1.221 56.846 55.803 -0.298 0.000 0.850 117 Q CB -0.228 28.240 28.738 -0.449 0.000 0.901 117 Q HN 0.399 nan 8.270 nan 0.000 0.429 118 L N -0.768 120.256 121.223 -0.333 0.000 2.056 118 L HA -0.192 4.148 4.340 0.001 0.000 0.207 118 L C 2.382 179.117 176.870 -0.224 0.000 1.078 118 L CA 1.200 55.854 54.840 -0.310 0.000 0.749 118 L CB -0.547 41.297 42.059 -0.360 0.000 0.901 118 L HN 0.162 nan 8.230 nan 0.000 0.433 119 Y N 0.566 120.682 120.300 -0.306 0.000 2.181 119 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 119 Y C 2.333 178.127 175.900 -0.178 0.000 1.146 119 Y CA 1.461 59.412 58.100 -0.247 0.000 1.164 119 Y CB -0.107 38.185 38.460 -0.279 0.000 0.982 119 Y HN 0.004 nan 8.280 nan 0.000 0.515 120 L N -0.526 120.641 121.223 -0.094 0.000 2.083 120 L HA -0.271 4.069 4.340 0.001 0.000 0.209 120 L C 2.397 179.147 176.870 -0.200 0.000 1.083 120 L CA 1.247 56.009 54.840 -0.129 0.000 0.752 120 L CB -0.644 41.353 42.059 -0.103 0.000 0.899 120 L HN 0.311 nan 8.230 nan 0.000 0.433 121 L N -0.445 120.652 121.223 -0.210 0.000 2.083 121 L HA -0.231 4.110 4.340 0.001 0.000 0.209 121 L C 2.606 179.360 176.870 -0.193 0.000 1.083 121 L CA 1.361 56.089 54.840 -0.186 0.000 0.752 121 L CB -0.491 41.456 42.059 -0.186 0.000 0.899 121 L HN 0.238 nan 8.230 nan 0.000 0.433 122 K N 0.202 120.445 120.400 -0.262 0.000 2.097 122 K HA -0.172 4.149 4.320 0.001 0.000 0.206 122 K C 2.129 178.564 176.600 -0.275 0.000 1.049 122 K CA 1.228 57.355 56.287 -0.268 0.000 0.933 122 K CB -0.026 32.264 32.500 -0.350 0.000 0.717 122 K HN 0.273 nan 8.250 nan 0.000 0.442 123 K N 0.697 120.886 120.400 -0.351 0.000 2.097 123 K HA -0.151 4.169 4.320 0.001 0.000 0.205 123 K C 2.036 178.552 176.600 -0.140 0.000 1.050 123 K CA 1.262 57.402 56.287 -0.243 0.000 0.938 123 K CB 0.058 32.432 32.500 -0.211 0.000 0.718 123 K HN 0.156 nan 8.250 nan 0.000 0.442 124 Q N 0.048 119.769 119.800 -0.132 0.000 2.389 124 Q HA 0.057 4.397 4.340 0.001 0.000 0.204 124 Q C -0.336 175.620 176.000 -0.073 0.000 0.944 124 Q CA 0.512 56.261 55.803 -0.091 0.000 0.908 124 Q CB 0.476 29.160 28.738 -0.090 0.000 1.002 124 Q HN 0.203 nan 8.270 nan 0.000 0.493 125 N N 0.271 118.921 118.700 -0.083 0.000 2.640 125 N HA 0.158 4.898 4.740 0.001 0.000 0.262 125 N C -0.342 175.132 175.510 -0.059 0.000 1.174 125 N CA -0.248 52.768 53.050 -0.055 0.000 0.791 125 N CB 1.128 39.587 38.487 -0.047 0.000 1.279 125 N HN -0.041 nan 8.380 nan 0.000 0.535 126 R N 0.595 121.067 120.500 -0.046 0.000 2.241 126 R HA -0.063 4.278 4.340 0.001 0.000 0.224 126 R C 1.118 177.400 176.300 -0.030 0.000 1.101 126 R CA 0.786 56.861 56.100 -0.042 0.000 0.995 126 R CB -0.477 29.806 30.300 -0.029 0.000 0.870 126 R HN 0.483 nan 8.270 nan 0.000 0.463 127 N N 0.181 118.869 118.700 -0.020 0.000 2.336 127 N HA -0.019 4.721 4.740 0.001 0.000 0.189 127 N C -0.563 174.907 175.510 -0.066 0.000 1.113 127 N CA -0.038 53.000 53.050 -0.019 0.000 0.858 127 N CB 0.232 38.736 38.487 0.028 0.000 0.970 127 N HN -0.030 nan 8.380 nan 0.000 0.471 128 L N 1.209 122.391 121.223 -0.068 0.000 2.261 128 L HA 0.401 4.742 4.340 0.001 0.000 0.289 128 L C -0.735 176.079 176.870 -0.094 0.000 1.059 128 L CA -0.360 54.424 54.840 -0.094 0.000 0.816 128 L CB 0.460 42.479 42.059 -0.067 0.000 1.191 128 L HN -0.153 nan 8.230 nan 0.000 0.431 129 K N 3.158 123.469 120.400 -0.149 0.000 2.130 129 K HA 0.668 4.989 4.320 0.001 0.000 0.268 129 K C -1.161 175.476 176.600 0.063 0.000 0.983 129 K CA -0.386 55.881 56.287 -0.033 0.000 0.893 129 K CB 1.927 34.404 32.500 -0.039 0.000 1.066 129 K HN 0.366 nan 8.250 nan 0.000 0.450 130 V N 4.376 124.374 119.914 0.140 0.000 2.444 130 V HA 0.416 4.537 4.120 0.001 0.000 0.294 130 V C -0.979 175.293 176.094 0.297 0.000 1.022 130 V CA -0.923 61.492 62.300 0.192 0.000 0.850 130 V CB 1.103 33.019 31.823 0.154 0.000 0.992 130 V HN 0.465 nan 8.190 nan 0.000 0.426 131 L N 4.870 126.208 121.223 0.193 0.000 2.330 131 L HA 0.615 4.955 4.340 0.001 0.000 0.271 131 L C -0.442 176.299 176.870 -0.216 0.000 1.013 131 L CA -0.556 54.313 54.840 0.048 0.000 0.816 131 L CB 1.668 43.762 42.059 0.058 0.000 1.287 131 L HN 0.554 nan 8.230 nan 0.000 0.435 132 L N 1.207 122.077 121.223 -0.588 0.000 2.276 132 L HA 0.531 4.871 4.340 0.001 0.000 0.286 132 L C 0.119 176.899 176.870 -0.150 0.000 1.061 132 L CA 0.501 54.936 54.840 -0.675 0.000 0.807 132 L CB 1.246 42.663 42.059 -1.069 0.000 1.177 132 L HN 0.596 nan 8.230 nan 0.000 0.429 133 S N 5.795 121.529 115.700 0.055 0.000 2.457 133 S HA 0.635 5.106 4.470 0.001 0.000 0.289 133 S C -0.351 174.494 174.600 0.409 0.000 1.163 133 S CA -0.612 57.773 58.200 0.309 0.000 1.078 133 S CB 0.121 63.638 63.200 0.527 0.000 0.987 133 S HN 0.544 nan 8.310 nan 0.000 0.482 134 I N 4.972 125.775 120.570 0.389 0.000 2.378 134 I HA 0.637 4.807 4.170 0.001 0.000 0.291 134 I C 0.954 177.323 176.117 0.419 0.000 0.992 134 I CA -0.115 61.378 61.300 0.322 0.000 1.154 134 I CB 1.220 39.379 38.000 0.264 0.000 1.315 134 I HN 0.953 nan 8.210 nan 0.000 0.448 135 G N 4.186 113.089 108.800 0.171 0.000 2.541 135 G HA2 0.339 4.300 3.960 0.001 0.000 0.208 135 G HA3 0.339 4.300 3.960 0.001 0.000 0.208 135 G C 0.014 174.547 174.900 -0.611 0.000 1.191 135 G CA 0.054 45.190 45.100 0.061 0.000 1.217 135 G HN 1.548 nan 8.290 nan 0.000 0.566 136 G N -1.852 106.523 108.800 -0.709 0.000 2.661 136 G HA2 0.229 4.190 3.960 0.001 0.000 0.685 136 G HA3 0.229 4.190 3.960 0.001 0.000 0.685 136 G C 0.444 175.033 174.900 -0.518 0.000 1.298 136 G CA 0.872 45.269 45.100 -1.172 0.000 0.855 136 G HN 2.429 nan 8.290 nan 0.000 0.560 137 W N -0.470 120.562 121.300 -0.448 0.000 2.392 137 W HA 0.088 4.749 4.660 0.001 0.000 0.279 137 W C 1.874 178.199 176.519 -0.324 0.000 1.225 137 W CA 2.476 59.626 57.345 -0.324 0.000 1.233 137 W CB -0.603 28.706 29.460 -0.252 0.000 1.122 137 W HN 0.605 nan 8.180 nan 0.000 0.561 138 T N 0.315 114.067 114.554 -1.338 0.000 2.852 138 T HA -0.150 4.201 4.350 0.001 0.000 0.256 138 T C 1.109 175.294 174.700 -0.859 0.000 1.038 138 T CA 1.494 62.831 62.100 -1.271 0.000 1.141 138 T CB -0.525 67.270 68.868 -1.788 0.000 0.869 138 T HN 0.166 nan 8.240 nan 0.000 0.439 139 Y N 1.285 121.272 120.300 -0.521 0.000 2.511 139 Y HA 0.317 4.867 4.550 0.001 0.000 0.279 139 Y C 2.612 178.260 175.900 -0.420 0.000 1.157 139 Y CA -0.733 57.104 58.100 -0.440 0.000 1.300 139 Y CB -0.615 37.560 38.460 -0.476 0.000 1.052 139 Y HN 0.090 nan 8.280 nan 0.000 0.529 140 S N 0.759 116.346 115.700 -0.188 0.000 2.419 140 S HA -0.122 4.349 4.470 0.001 0.000 0.235 140 S C -0.650 173.894 174.600 -0.094 0.000 1.019 140 S CA 1.186 59.367 58.200 -0.033 0.000 0.982 140 S CB -0.943 62.297 63.200 0.066 0.000 0.789 140 S HN 0.371 nan 8.310 nan 0.000 0.490 141 P HA 0.028 nan 4.420 nan 0.000 0.225 141 P C 0.773 177.981 177.300 -0.152 0.000 1.148 141 P CA 0.745 63.797 63.100 -0.080 0.000 0.779 141 P CB -0.056 31.606 31.700 -0.063 0.000 0.780 142 N N -1.749 116.789 118.700 -0.270 0.000 2.463 142 N HA 0.022 4.763 4.740 0.001 0.000 0.181 142 N C 1.226 176.468 175.510 -0.446 0.000 1.078 142 N CA 0.600 53.456 53.050 -0.323 0.000 0.902 142 N CB -0.530 37.749 38.487 -0.348 0.000 0.970 142 N HN 0.170 nan 8.380 nan 0.000 0.451 143 F N 1.862 121.450 119.950 -0.604 0.000 2.084 143 F HA -0.042 4.486 4.527 0.001 0.000 0.296 143 F C 2.452 177.724 175.800 -0.881 0.000 1.111 143 F CA 0.920 58.288 58.000 -1.054 0.000 1.224 143 F CB -0.818 36.753 39.000 -2.383 0.000 0.991 143 F HN -0.006 nan 8.300 nan 0.000 0.471 144 A N 0.811 123.409 122.820 -0.371 0.000 1.873 144 A HA -0.190 4.131 4.320 0.001 0.000 0.218 144 A C 0.007 177.576 177.584 -0.025 0.000 1.193 144 A CA 2.179 54.211 52.037 -0.008 0.000 0.629 144 A CB -2.237 16.856 19.000 0.156 0.000 0.826 144 A HN 0.282 nan 8.150 nan 0.000 0.447 145 P HA -0.089 nan 4.420 nan 0.000 0.216 145 P C 1.636 178.912 177.300 -0.040 0.000 1.153 145 P CA 1.873 64.954 63.100 -0.033 0.000 0.844 145 P CB -0.220 31.456 31.700 -0.040 0.000 0.787 146 A N 0.905 123.676 122.820 -0.082 0.000 1.908 146 A HA -0.077 4.243 4.320 0.001 0.000 0.218 146 A C 2.392 179.970 177.584 -0.010 0.000 1.181 146 A CA 2.310 54.323 52.037 -0.040 0.000 0.627 146 A CB -1.526 17.445 19.000 -0.048 0.000 0.818 146 A HN 0.270 nan 8.150 nan 0.000 0.445 147 A N -0.094 122.698 122.820 -0.047 0.000 2.251 147 A HA 0.239 4.559 4.320 0.001 0.000 0.209 147 A C 2.113 179.727 177.584 0.049 0.000 1.187 147 A CA 1.194 53.228 52.037 -0.004 0.000 0.823 147 A CB -0.657 18.343 19.000 -0.000 0.000 0.846 147 A HN 0.885 nan 8.150 nan 0.000 0.486 148 S N -0.089 115.636 115.700 0.042 0.000 2.447 148 S HA -0.028 4.442 4.470 0.001 0.000 0.233 148 S C 1.040 175.669 174.600 0.047 0.000 1.006 148 S CA 1.091 59.323 58.200 0.055 0.000 0.957 148 S CB -0.799 62.428 63.200 0.044 0.000 0.773 148 S HN 0.775 nan 8.310 nan 0.000 0.507 149 T N -1.834 112.744 114.554 0.041 0.000 2.908 149 T HA 0.494 4.845 4.350 0.001 0.000 0.290 149 T C 0.238 174.965 174.700 0.044 0.000 1.034 149 T CA -0.329 61.795 62.100 0.040 0.000 1.010 149 T CB 1.774 70.661 68.868 0.032 0.000 1.068 149 T HN -0.016 nan 8.240 nan 0.000 0.481 150 D N 1.451 121.877 120.400 0.043 0.000 2.117 150 D HA -0.066 4.574 4.640 0.001 0.000 0.197 150 D C 2.198 178.527 176.300 0.049 0.000 0.987 150 D CA 1.807 55.835 54.000 0.046 0.000 0.829 150 D CB -0.348 40.477 40.800 0.042 0.000 0.961 150 D HN 0.727 nan 8.370 nan 0.000 0.460 151 A N -0.047 122.799 122.820 0.043 0.000 1.898 151 A HA 0.070 4.391 4.320 0.001 0.000 0.216 151 A C 2.367 179.984 177.584 0.055 0.000 1.181 151 A CA 1.832 53.895 52.037 0.044 0.000 0.620 151 A CB -1.282 17.737 19.000 0.032 0.000 0.819 151 A HN 0.364 nan 8.150 nan 0.000 0.442 152 G N -0.329 108.504 108.800 0.054 0.000 2.421 152 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 152 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 152 G C 1.767 176.733 174.900 0.110 0.000 1.171 152 G CA 0.895 46.036 45.100 0.069 0.000 0.775 152 G HN 0.568 nan 8.290 nan 0.000 0.543 153 R N 0.383 120.933 120.500 0.084 0.000 2.081 153 R HA -0.016 4.325 4.340 0.001 0.000 0.235 153 R C 2.629 179.008 176.300 0.132 0.000 1.131 153 R CA 1.396 57.546 56.100 0.083 0.000 0.960 153 R CB -0.266 30.062 30.300 0.047 0.000 0.856 153 R HN 0.294 nan 8.270 nan 0.000 0.436 154 K N 0.195 120.658 120.400 0.105 0.000 2.148 154 K HA -0.117 4.204 4.320 0.001 0.000 0.204 154 K C 1.816 178.488 176.600 0.120 0.000 1.050 154 K CA 1.282 57.633 56.287 0.105 0.000 0.942 154 K CB -0.139 32.406 32.500 0.075 0.000 0.724 154 K HN 0.044 nan 8.250 nan 0.000 0.446 155 N N 0.503 119.272 118.700 0.116 0.000 2.270 155 N HA -0.132 4.609 4.740 0.001 0.000 0.181 155 N C 1.432 177.019 175.510 0.128 0.000 1.016 155 N CA 0.663 53.770 53.050 0.095 0.000 0.870 155 N CB -0.084 38.440 38.487 0.062 0.000 0.979 155 N HN 0.068 nan 8.380 nan 0.000 0.431 156 F N 1.084 121.046 119.950 0.020 0.000 2.102 156 F HA -0.016 4.511 4.527 0.001 0.000 0.298 156 F C 2.127 177.946 175.800 0.033 0.000 1.105 156 F CA 1.575 59.589 58.000 0.023 0.000 1.239 156 F CB -0.789 38.233 39.000 0.037 0.000 0.991 156 F HN 0.090 nan 8.300 nan 0.000 0.474 157 A N 0.177 123.245 122.820 0.414 0.000 1.902 157 A HA -0.223 4.097 4.320 0.001 0.000 0.217 157 A C 2.341 179.998 177.584 0.123 0.000 1.181 157 A CA 1.869 54.072 52.037 0.277 0.000 0.623 157 A CB -0.896 18.229 19.000 0.209 0.000 0.818 157 A HN 0.474 nan 8.150 nan 0.000 0.443 158 K N -0.419 120.037 120.400 0.094 0.000 2.026 158 K HA -0.175 4.146 4.320 0.001 0.000 0.208 158 K C 2.203 178.805 176.600 0.002 0.000 1.048 158 K CA 2.171 58.487 56.287 0.047 0.000 0.929 158 K CB -0.381 32.146 32.500 0.046 0.000 0.713 158 K HN 0.637 nan 8.250 nan 0.000 0.439 159 T N -1.454 113.087 114.554 -0.021 0.000 2.821 159 T HA 0.005 4.355 4.350 0.001 0.000 0.267 159 T C 2.053 176.694 174.700 -0.098 0.000 1.046 159 T CA 0.946 63.009 62.100 -0.062 0.000 1.139 159 T CB -0.354 68.465 68.868 -0.081 0.000 0.871 159 T HN 0.256 nan 8.240 nan 0.000 0.454 160 A N 1.166 123.900 122.820 -0.143 0.000 1.902 160 A HA 0.090 4.411 4.320 0.001 0.000 0.217 160 A C 2.597 180.128 177.584 -0.089 0.000 1.181 160 A CA 1.487 53.433 52.037 -0.152 0.000 0.623 160 A CB -1.052 17.844 19.000 -0.174 0.000 0.818 160 A HN 0.412 nan 8.150 nan 0.000 0.443 161 V N 0.234 120.103 119.914 -0.075 0.000 2.626 161 V HA -0.191 3.930 4.120 0.001 0.000 0.252 161 V C 2.518 178.487 176.094 -0.210 0.000 1.067 161 V CA 2.249 64.459 62.300 -0.150 0.000 1.081 161 V CB -0.552 31.212 31.823 -0.098 0.000 0.686 161 V HN 0.625 nan 8.190 nan 0.000 0.468 162 K N 0.779 121.107 120.400 -0.119 0.000 2.097 162 K HA -0.087 4.233 4.320 0.001 0.000 0.205 162 K C 1.858 178.408 176.600 -0.084 0.000 1.050 162 K CA 1.600 57.826 56.287 -0.101 0.000 0.938 162 K CB -0.530 31.938 32.500 -0.054 0.000 0.718 162 K HN 0.413 nan 8.250 nan 0.000 0.442 163 L N 0.290 121.489 121.223 -0.040 0.000 2.093 163 L HA -0.113 4.228 4.340 0.001 0.000 0.208 163 L C 2.442 179.353 176.870 0.070 0.000 1.085 163 L CA 1.046 55.913 54.840 0.045 0.000 0.755 163 L CB -0.457 41.656 42.059 0.090 0.000 0.904 163 L HN 0.239 nan 8.230 nan 0.000 0.435 164 L N 0.144 121.375 121.223 0.013 0.000 2.017 164 L HA -0.266 4.074 4.340 0.001 0.000 0.208 164 L C 2.842 179.595 176.870 -0.196 0.000 1.073 164 L CA 1.669 56.505 54.840 -0.007 0.000 0.745 164 L CB -0.305 41.647 42.059 -0.179 0.000 0.894 164 L HN 0.392 nan 8.230 nan 0.000 0.432 165 Q N -1.388 118.223 119.800 -0.316 0.000 2.224 165 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 165 Q C 1.247 177.235 176.000 -0.020 0.000 0.970 165 Q CA 1.737 57.428 55.803 -0.187 0.000 0.865 165 Q CB -0.256 28.287 28.738 -0.326 0.000 0.922 165 Q HN 0.483 nan 8.270 nan 0.000 0.445 166 D N 0.979 121.324 120.400 -0.092 0.000 2.201 166 D HA 0.051 4.691 4.640 0.001 0.000 0.209 166 D C 1.757 177.995 176.300 -0.103 0.000 0.961 166 D CA 0.805 54.772 54.000 -0.054 0.000 0.861 166 D CB 0.185 40.973 40.800 -0.021 0.000 0.997 166 D HN 0.279 nan 8.370 nan 0.000 0.486 167 L N -0.381 120.676 121.223 -0.276 0.000 2.592 167 L HA 0.281 4.622 4.340 0.001 0.000 0.227 167 L C 1.028 177.301 176.870 -0.996 0.000 1.127 167 L CA 0.164 54.658 54.840 -0.578 0.000 0.884 167 L CB 0.085 41.796 42.059 -0.580 0.000 1.065 167 L HN 0.047 nan 8.230 nan 0.000 0.457 168 G N 0.228 108.353 108.800 -1.125 0.000 2.212 168 G HA2 -0.277 3.683 3.960 0.001 0.000 0.255 168 G HA3 -0.277 3.683 3.960 0.001 0.000 0.255 168 G C -0.125 174.258 174.900 -0.862 0.000 1.062 168 G CA -0.385 43.788 45.100 -1.544 0.000 0.815 168 G HN 0.108 nan 8.290 nan 0.000 0.497 169 F N -0.037 119.718 119.950 -0.325 0.000 2.378 169 F HA 0.459 4.987 4.527 0.001 0.000 0.325 169 F C 1.320 177.203 175.800 0.138 0.000 1.097 169 F CA -1.052 56.908 58.000 -0.066 0.000 1.079 169 F CB 0.854 39.808 39.000 -0.075 0.000 1.240 169 F HN 0.017 nan 8.300 nan 0.000 0.519 170 D N 0.462 121.123 120.400 0.435 0.000 2.349 170 D HA 0.286 4.927 4.640 0.001 0.000 0.214 170 D C 0.788 177.367 176.300 0.465 0.000 1.063 170 D CA 0.526 54.835 54.000 0.515 0.000 0.847 170 D CB 0.792 41.813 40.800 0.369 0.000 0.933 170 D HN 0.680 nan 8.370 nan 0.000 0.513 171 G N 0.083 109.048 108.800 0.276 0.000 2.317 171 G HA2 0.392 4.353 3.960 0.001 0.000 0.293 171 G HA3 0.392 4.353 3.960 0.001 0.000 0.293 171 G C -2.048 172.876 174.900 0.041 0.000 1.287 171 G CA -0.856 44.340 45.100 0.160 0.000 0.850 171 G HN 0.031 nan 8.290 nan 0.000 0.515 172 L N 0.169 121.401 121.223 0.015 0.000 2.401 172 L HA 0.624 4.965 4.340 0.001 0.000 0.266 172 L C -1.427 175.450 176.870 0.011 0.000 0.991 172 L CA -0.828 54.011 54.840 -0.003 0.000 0.818 172 L CB 2.499 44.585 42.059 0.045 0.000 1.321 172 L HN 0.640 nan 8.230 nan 0.000 0.413 173 D N 2.558 122.990 120.400 0.053 0.000 2.391 173 D HA 0.484 5.124 4.640 0.001 0.000 0.245 173 D C -0.997 175.436 176.300 0.222 0.000 1.069 173 D CA -0.349 53.709 54.000 0.096 0.000 0.831 173 D CB 1.297 42.179 40.800 0.137 0.000 1.204 173 D HN 0.152 nan 8.370 nan 0.000 0.503 174 I N 3.445 124.144 120.570 0.215 0.000 2.312 174 I HA 0.242 4.412 4.170 0.001 0.000 0.290 174 I C -0.200 176.070 176.117 0.254 0.000 1.008 174 I CA -0.598 60.874 61.300 0.286 0.000 1.226 174 I CB 1.111 39.286 38.000 0.292 0.000 1.371 174 I HN 0.459 nan 8.210 nan 0.000 0.468 175 D N 7.575 128.138 120.400 0.271 0.000 2.479 175 D HA 0.084 4.725 4.640 0.001 0.000 0.247 175 D C -1.188 175.150 176.300 0.062 0.000 1.119 175 D CA -0.278 53.847 54.000 0.209 0.000 0.922 175 D CB 0.560 41.549 40.800 0.315 0.000 1.014 175 D HN 0.381 nan 8.370 nan 0.000 0.510 176 W N 4.166 125.219 121.300 -0.412 0.000 2.294 176 W HA 0.391 5.052 4.660 0.001 0.000 0.314 176 W C -0.887 175.388 176.519 -0.406 0.000 1.044 176 W CA -1.027 55.900 57.345 -0.697 0.000 1.284 176 W CB 0.442 29.046 29.460 -1.427 0.000 1.231 176 W HN 0.267 nan 8.180 nan 0.000 0.419 177 E N 6.210 126.387 120.200 -0.037 0.000 2.173 177 E HA 0.281 4.632 4.350 0.001 0.000 0.249 177 E C -1.473 174.957 176.600 -0.284 0.000 0.923 177 E CA -0.284 55.623 56.400 -0.822 0.000 0.754 177 E CB 0.986 30.071 29.700 -1.025 0.000 1.177 177 E HN 0.257 nan 8.360 nan 0.000 0.430 178 Y N 0.271 120.698 120.300 0.211 0.000 2.609 178 Y HA 0.310 4.860 4.550 0.001 0.000 0.336 178 Y C -2.489 173.263 175.900 -0.247 0.000 1.129 178 Y CA -2.880 55.194 58.100 -0.042 0.000 1.040 178 Y CB 1.121 39.542 38.460 -0.066 0.000 1.310 178 Y HN 0.285 nan 8.280 nan 0.000 0.460 179 P HA 0.094 nan 4.420 nan 0.000 0.263 179 P C -0.140 177.067 177.300 -0.154 0.000 1.195 179 P CA 0.447 63.158 63.100 -0.650 0.000 0.762 179 P CB 0.632 31.831 31.700 -0.836 0.000 0.799 180 E N 1.793 121.987 120.200 -0.011 0.000 2.415 180 E HA 0.009 4.359 4.350 0.001 0.000 0.197 180 E C 0.347 176.951 176.600 0.007 0.000 1.007 180 E CA 0.323 56.742 56.400 0.030 0.000 0.890 180 E CB 0.065 29.818 29.700 0.089 0.000 0.891 180 E HN 0.572 nan 8.360 nan 0.000 0.496 181 N N -1.104 117.591 118.700 -0.010 0.000 3.039 181 N HA 0.010 4.751 4.740 0.001 0.000 0.257 181 N C -0.210 175.286 175.510 -0.023 0.000 1.497 181 N CA -0.601 52.448 53.050 -0.002 0.000 0.861 181 N CB 0.472 38.974 38.487 0.025 0.000 1.479 181 N HN -0.275 nan 8.380 nan 0.000 0.547 182 D N -1.155 119.251 120.400 0.010 0.000 2.144 182 D HA -0.172 4.469 4.640 0.001 0.000 0.199 182 D C 1.469 177.774 176.300 0.007 0.000 0.984 182 D CA 1.463 55.482 54.000 0.032 0.000 0.834 182 D CB 0.249 41.110 40.800 0.102 0.000 0.955 182 D HN 0.573 nan 8.370 nan 0.000 0.465 183 Q N 0.273 120.091 119.800 0.030 0.000 2.084 183 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 183 Q C 2.047 178.069 176.000 0.036 0.000 0.978 183 Q CA 1.617 57.447 55.803 0.045 0.000 0.844 183 Q CB -0.186 28.587 28.738 0.058 0.000 0.898 183 Q HN 0.408 nan 8.270 nan 0.000 0.426 184 Q N -0.869 118.950 119.800 0.031 0.000 2.119 184 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 184 Q C 2.017 177.948 176.000 -0.114 0.000 0.972 184 Q CA 1.254 57.092 55.803 0.058 0.000 0.847 184 Q CB -0.229 28.556 28.738 0.079 0.000 0.903 184 Q HN 0.512 nan 8.270 nan 0.000 0.433 185 A N 1.646 124.323 122.820 -0.237 0.000 1.902 185 A HA -0.231 4.090 4.320 0.001 0.000 0.217 185 A C 1.913 179.224 177.584 -0.455 0.000 1.181 185 A CA 1.577 53.360 52.037 -0.424 0.000 0.623 185 A CB -0.738 17.884 19.000 -0.630 0.000 0.818 185 A HN 0.424 nan 8.150 nan 0.000 0.443 186 N N 0.160 118.667 118.700 -0.321 0.000 2.106 186 N HA -0.185 4.556 4.740 0.001 0.000 0.188 186 N C 0.877 176.412 175.510 0.041 0.000 1.029 186 N CA 1.813 54.828 53.050 -0.058 0.000 0.848 186 N CB -0.340 38.201 38.487 0.090 0.000 1.007 186 N HN 0.366 nan 8.380 nan 0.000 0.423 187 D N 0.154 120.601 120.400 0.079 0.000 2.178 187 D HA -0.122 4.519 4.640 0.001 0.000 0.201 187 D C 1.608 178.045 176.300 0.228 0.000 0.980 187 D CA 0.381 54.467 54.000 0.145 0.000 0.842 187 D CB -0.554 40.351 40.800 0.175 0.000 0.948 187 D HN 0.258 nan 8.370 nan 0.000 0.472 188 F N 1.674 121.637 119.950 0.021 0.000 2.102 188 F HA -0.165 4.362 4.527 0.001 0.000 0.298 188 F C 2.205 177.976 175.800 -0.049 0.000 1.105 188 F CA 0.505 58.510 58.000 0.009 0.000 1.239 188 F CB -0.679 38.173 39.000 -0.246 0.000 0.991 188 F HN -0.206 nan 8.300 nan 0.000 0.474 189 V N 0.796 120.754 119.914 0.072 0.000 2.287 189 V HA -0.322 3.798 4.120 0.001 0.000 0.248 189 V C 2.663 178.780 176.094 0.038 0.000 1.053 189 V CA 1.928 64.218 62.300 -0.016 0.000 1.027 189 V CB -0.838 31.003 31.823 0.029 0.000 0.646 189 V HN 0.303 nan 8.190 nan 0.000 0.447 190 L N -0.819 120.449 121.223 0.075 0.000 2.083 190 L HA -0.197 4.144 4.340 0.001 0.000 0.209 190 L C 2.474 179.380 176.870 0.060 0.000 1.083 190 L CA 1.246 56.126 54.840 0.067 0.000 0.752 190 L CB -0.664 41.438 42.059 0.072 0.000 0.899 190 L HN 0.351 nan 8.230 nan 0.000 0.433 191 L N -0.000 121.270 121.223 0.079 0.000 2.017 191 L HA -0.201 4.140 4.340 0.001 0.000 0.208 191 L C 2.350 179.229 176.870 0.015 0.000 1.073 191 L CA 1.724 56.572 54.840 0.014 0.000 0.745 191 L CB -0.416 41.628 42.059 -0.026 0.000 0.894 191 L HN 0.090 nan 8.230 nan 0.000 0.432 192 L N -0.560 120.690 121.223 0.046 0.000 2.046 192 L HA -0.225 4.116 4.340 0.001 0.000 0.208 192 L C 2.614 179.494 176.870 0.016 0.000 1.077 192 L CA 1.527 56.368 54.840 0.003 0.000 0.747 192 L CB -0.652 41.344 42.059 -0.106 0.000 0.896 192 L HN 0.278 nan 8.230 nan 0.000 0.432 193 K N 0.586 120.999 120.400 0.022 0.000 2.057 193 K HA -0.229 4.091 4.320 0.001 0.000 0.207 193 K C 1.959 178.593 176.600 0.057 0.000 1.049 193 K CA 1.470 57.779 56.287 0.037 0.000 0.931 193 K CB -0.114 32.409 32.500 0.039 0.000 0.714 193 K HN 0.007 nan 8.250 nan 0.000 0.440 194 E N -0.198 120.038 120.200 0.061 0.000 2.077 194 E HA -0.098 4.253 4.350 0.001 0.000 0.193 194 E C 1.850 178.512 176.600 0.102 0.000 0.989 194 E CA 1.245 57.693 56.400 0.079 0.000 0.800 194 E CB -0.213 29.534 29.700 0.078 0.000 0.746 194 E HN 0.145 nan 8.360 nan 0.000 0.452 195 V N 0.360 120.339 119.914 0.109 0.000 2.358 195 V HA -0.206 3.915 4.120 0.001 0.000 0.246 195 V C 2.399 178.562 176.094 0.115 0.000 1.047 195 V CA 1.825 64.210 62.300 0.141 0.000 1.035 195 V CB -0.474 31.451 31.823 0.171 0.000 0.658 195 V HN 0.149 nan 8.190 nan 0.000 0.452 196 R N 0.745 121.299 120.500 0.091 0.000 2.091 196 R HA -0.149 4.192 4.340 0.001 0.000 0.238 196 R C 2.297 178.664 176.300 0.111 0.000 1.136 196 R CA 2.459 58.615 56.100 0.094 0.000 0.959 196 R CB -1.242 29.103 30.300 0.075 0.000 0.856 196 R HN 0.513 nan 8.270 nan 0.000 0.437 197 T N 0.251 114.865 114.554 0.100 0.000 2.708 197 T HA -0.123 4.227 4.350 0.001 0.000 0.266 197 T C 1.780 176.552 174.700 0.119 0.000 1.037 197 T CA 1.631 63.791 62.100 0.101 0.000 1.146 197 T CB -0.568 68.351 68.868 0.085 0.000 0.865 197 T HN 0.443 nan 8.240 nan 0.000 0.435 198 A N 1.038 123.931 122.820 0.122 0.000 1.933 198 A HA 0.021 4.342 4.320 0.001 0.000 0.218 198 A C 2.321 180.010 177.584 0.175 0.000 1.175 198 A CA 1.167 53.285 52.037 0.135 0.000 0.628 198 A CB -0.855 18.217 19.000 0.120 0.000 0.814 198 A HN 0.470 nan 8.150 nan 0.000 0.444 199 L N -0.456 120.872 121.223 0.175 0.000 2.046 199 L HA -0.202 4.138 4.340 0.001 0.000 0.208 199 L C 2.079 179.147 176.870 0.330 0.000 1.077 199 L CA 1.507 56.493 54.840 0.242 0.000 0.747 199 L CB -0.591 41.593 42.059 0.209 0.000 0.896 199 L HN 0.341 nan 8.230 nan 0.000 0.432 200 D N -0.658 119.881 120.400 0.232 0.000 2.117 200 D HA -0.125 4.516 4.640 0.001 0.000 0.198 200 D C 2.381 178.784 176.300 0.171 0.000 0.982 200 D CA 1.278 55.397 54.000 0.200 0.000 0.828 200 D CB -0.049 40.842 40.800 0.150 0.000 0.967 200 D HN 0.165 nan 8.370 nan 0.000 0.464 201 S N 0.202 115.998 115.700 0.161 0.000 2.356 201 S HA -0.199 4.271 4.470 0.001 0.000 0.223 201 S C 1.885 176.565 174.600 0.133 0.000 1.032 201 S CA 0.826 59.102 58.200 0.126 0.000 1.005 201 S CB -0.532 62.741 63.200 0.121 0.000 0.867 201 S HN 0.350 nan 8.310 nan 0.000 0.449 202 Y N 2.216 122.580 120.300 0.107 0.000 2.128 202 Y HA -0.189 4.362 4.550 0.001 0.000 0.284 202 Y C 2.762 178.761 175.900 0.166 0.000 1.154 202 Y CA 1.614 59.778 58.100 0.107 0.000 1.149 202 Y CB -0.874 37.630 38.460 0.074 0.000 0.976 202 Y HN 0.255 nan 8.280 nan 0.000 0.505 203 S N 0.006 115.794 115.700 0.147 0.000 2.356 203 S HA -0.216 4.255 4.470 0.001 0.000 0.223 203 S C 2.299 176.866 174.600 -0.055 0.000 1.032 203 S CA 1.440 59.706 58.200 0.111 0.000 1.005 203 S CB -0.946 62.387 63.200 0.223 0.000 0.867 203 S HN 0.667 nan 8.310 nan 0.000 0.449 204 A N 1.071 123.884 122.820 -0.012 0.000 1.940 204 A HA 0.133 4.454 4.320 0.001 0.000 0.219 204 A C 2.403 179.947 177.584 -0.067 0.000 1.176 204 A CA 2.021 54.043 52.037 -0.025 0.000 0.631 204 A CB -1.217 17.788 19.000 0.009 0.000 0.814 204 A HN 0.777 nan 8.150 nan 0.000 0.446 205 A N -0.609 122.148 122.820 -0.105 0.000 1.935 205 A HA 0.016 4.337 4.320 0.001 0.000 0.214 205 A C 1.509 178.983 177.584 -0.183 0.000 1.178 205 A CA 1.488 53.454 52.037 -0.118 0.000 0.640 205 A CB -0.236 18.714 19.000 -0.084 0.000 0.825 205 A HN 0.602 nan 8.150 nan 0.000 0.447 206 N N -1.788 116.697 118.700 -0.358 0.000 2.143 206 N HA 0.418 5.159 4.740 0.001 0.000 0.222 206 N C 0.259 175.604 175.510 -0.275 0.000 1.264 206 N CA 0.652 53.493 53.050 -0.348 0.000 0.897 206 N CB 1.151 39.356 38.487 -0.469 0.000 1.092 206 N HN 0.345 nan 8.380 nan 0.000 0.516 207 A N 0.097 122.788 122.820 -0.216 0.000 2.630 207 A HA 0.606 4.926 4.320 0.001 0.000 0.287 207 A C 1.171 178.692 177.584 -0.105 0.000 1.040 207 A CA 0.023 51.995 52.037 -0.108 0.000 0.971 207 A CB -0.375 18.647 19.000 0.038 0.000 1.241 207 A HN 0.130 nan 8.150 nan 0.000 0.558 208 G N -0.508 108.236 108.800 -0.093 0.000 2.341 208 G HA2 0.106 4.067 3.960 0.001 0.000 0.292 208 G HA3 0.106 4.067 3.960 0.001 0.000 0.292 208 G C 1.588 176.448 174.900 -0.067 0.000 1.021 208 G CA 1.181 46.239 45.100 -0.070 0.000 0.905 208 G HN 2.213 nan 8.290 nan 0.000 0.508 209 G N -1.650 107.110 108.800 -0.067 0.000 2.179 209 G HA2 -0.139 3.822 3.960 0.001 0.000 0.260 209 G HA3 -0.139 3.822 3.960 0.001 0.000 0.260 209 G C 0.496 175.339 174.900 -0.095 0.000 0.977 209 G CA 1.124 46.194 45.100 -0.050 0.000 0.641 209 G HN 1.965 nan 8.290 nan 0.000 0.533 210 Q N 0.539 120.226 119.800 -0.190 0.000 2.368 210 Q HA 0.208 4.549 4.340 0.001 0.000 0.331 210 Q C 0.273 176.015 176.000 -0.430 0.000 1.086 210 Q CA 0.447 56.051 55.803 -0.332 0.000 1.031 210 Q CB 0.079 28.504 28.738 -0.522 0.000 1.125 210 Q HN 0.639 nan 8.270 nan 0.000 0.389 211 H N 4.620 123.485 119.070 -0.341 0.000 2.846 211 H HA 0.271 4.828 4.556 0.001 0.000 0.278 211 H C -1.162 174.026 175.328 -0.233 0.000 1.117 211 H CA -0.372 55.548 56.048 -0.212 0.000 1.406 211 H CB -0.158 29.566 29.762 -0.064 0.000 1.445 211 H HN 0.465 nan 8.280 nan 0.000 0.469 212 F N 4.798 124.591 119.950 -0.262 0.000 2.384 212 F HA 0.216 4.743 4.527 0.001 0.000 0.338 212 F C 0.147 175.718 175.800 -0.381 0.000 1.103 212 F CA -0.631 57.268 58.000 -0.168 0.000 1.157 212 F CB 0.624 39.631 39.000 0.012 0.000 1.167 212 F HN 0.389 nan 8.300 nan 0.000 0.529 213 L N 3.628 124.878 121.223 0.045 0.000 2.418 213 L HA 0.443 4.783 4.340 0.001 0.000 0.265 213 L C -0.747 176.107 176.870 -0.027 0.000 1.143 213 L CA -0.785 54.047 54.840 -0.013 0.000 0.809 213 L CB 1.112 43.233 42.059 0.104 0.000 1.124 213 L HN 0.414 nan 8.230 nan 0.000 0.456 214 L N 2.505 123.676 121.223 -0.087 0.000 2.441 214 L HA 0.593 4.934 4.340 0.001 0.000 0.270 214 L C -0.217 176.502 176.870 -0.252 0.000 0.973 214 L CA 0.163 54.940 54.840 -0.105 0.000 0.842 214 L CB 1.751 43.782 42.059 -0.047 0.000 1.239 214 L HN 0.765 nan 8.230 nan 0.000 0.406 215 T N 1.849 116.221 114.554 -0.304 0.000 2.864 215 T HA 0.917 5.267 4.350 0.001 0.000 0.289 215 T C -0.501 174.050 174.700 -0.248 0.000 1.082 215 T CA -0.210 61.617 62.100 -0.454 0.000 1.009 215 T CB 1.704 70.110 68.868 -0.769 0.000 1.234 215 T HN 0.971 nan 8.240 nan 0.000 0.526 216 V N -2.388 117.383 119.914 -0.238 0.000 3.078 216 V HA 0.963 5.084 4.120 0.001 0.000 0.311 216 V C -0.406 175.762 176.094 0.123 0.000 1.138 216 V CA -1.375 60.899 62.300 -0.044 0.000 1.007 216 V CB 1.267 32.990 31.823 -0.166 0.000 1.045 216 V HN 1.499 nan 8.190 nan 0.000 0.432 217 A N 2.523 125.490 122.820 0.246 0.000 2.260 217 A HA 0.845 5.166 4.320 0.001 0.000 0.308 217 A C 0.360 178.117 177.584 0.288 0.000 1.254 217 A CA 0.149 52.372 52.037 0.311 0.000 0.874 217 A CB 0.221 19.426 19.000 0.341 0.000 1.153 217 A HN 1.818 nan 8.150 nan 0.000 0.527 218 S N 3.148 119.041 115.700 0.321 0.000 2.621 218 S HA 0.834 5.305 4.470 0.001 0.000 0.302 218 S C -2.861 171.938 174.600 0.331 0.000 1.093 218 S CA -1.606 56.836 58.200 0.404 0.000 1.017 218 S CB 1.771 65.358 63.200 0.644 0.000 1.077 218 S HN 0.542 nan 8.310 nan 0.000 0.517 219 P HA 0.342 nan 4.420 nan 0.000 0.277 219 P C -0.081 177.327 177.300 0.180 0.000 1.240 219 P CA -0.487 62.739 63.100 0.209 0.000 0.798 219 P CB 1.334 33.048 31.700 0.024 0.000 0.979 220 A N 2.205 125.062 122.820 0.061 0.000 2.288 220 A HA 0.341 4.661 4.320 0.001 0.000 0.216 220 A C 1.294 178.849 177.584 -0.049 0.000 1.199 220 A CA 0.362 52.445 52.037 0.076 0.000 0.891 220 A CB -0.602 18.493 19.000 0.158 0.000 0.923 220 A HN 0.623 nan 8.150 nan 0.000 0.500 221 G N 0.853 109.553 108.800 -0.167 0.000 2.354 221 G HA2 0.415 4.375 3.960 0.001 0.000 0.266 221 G HA3 0.415 4.375 3.960 0.001 0.000 0.266 221 G C -1.467 173.406 174.900 -0.046 0.000 1.242 221 G CA -0.793 44.222 45.100 -0.142 0.000 0.923 221 G HN 0.055 nan 8.290 nan 0.000 0.476 222 P HA -0.154 nan 4.420 nan 0.000 0.216 222 P C 1.318 178.584 177.300 -0.056 0.000 1.157 222 P CA 1.128 64.215 63.100 -0.022 0.000 0.880 222 P CB 0.333 32.033 31.700 -0.000 0.000 0.791 223 D N -0.846 119.534 120.400 -0.034 0.000 2.178 223 D HA -0.140 4.500 4.640 0.001 0.000 0.201 223 D C 1.791 178.032 176.300 -0.098 0.000 0.980 223 D CA 1.253 55.220 54.000 -0.055 0.000 0.842 223 D CB -0.282 40.499 40.800 -0.031 0.000 0.948 223 D HN 0.124 nan 8.370 nan 0.000 0.472 224 K N 0.457 120.764 120.400 -0.155 0.000 2.062 224 K HA 0.074 4.394 4.320 0.001 0.000 0.205 224 K C 2.186 178.697 176.600 -0.148 0.000 1.051 224 K CA 0.265 56.426 56.287 -0.210 0.000 0.941 224 K CB -0.315 31.933 32.500 -0.420 0.000 0.719 224 K HN 0.148 nan 8.250 nan 0.000 0.440 225 I N 0.880 121.356 120.570 -0.156 0.000 2.208 225 I HA -0.336 3.835 4.170 0.001 0.000 0.245 225 I C 1.761 177.768 176.117 -0.183 0.000 1.097 225 I CA 1.375 62.546 61.300 -0.216 0.000 1.363 225 I CB -0.206 37.594 38.000 -0.334 0.000 1.051 225 I HN 0.119 nan 8.210 nan 0.000 0.413 226 K N 0.216 120.534 120.400 -0.136 0.000 2.280 226 K HA -0.113 4.208 4.320 0.001 0.000 0.202 226 K C 1.944 178.511 176.600 -0.055 0.000 1.047 226 K CA 0.940 57.170 56.287 -0.095 0.000 0.942 226 K CB -0.081 32.375 32.500 -0.073 0.000 0.739 226 K HN 0.191 nan 8.250 nan 0.000 0.457 227 V N 1.753 121.630 119.914 -0.061 0.000 2.548 227 V HA -0.103 4.017 4.120 0.001 0.000 0.249 227 V C 1.183 177.258 176.094 -0.032 0.000 1.055 227 V CA 0.862 63.136 62.300 -0.044 0.000 1.065 227 V CB -0.384 31.393 31.823 -0.075 0.000 0.681 227 V HN 0.207 nan 8.190 nan 0.000 0.462 228 L N 0.230 121.426 121.223 -0.045 0.000 2.467 228 L HA 0.150 4.491 4.340 0.001 0.000 0.270 228 L C 0.300 177.240 176.870 0.116 0.000 1.205 228 L CA 0.181 55.008 54.840 -0.022 0.000 0.828 228 L CB -0.159 41.906 42.059 0.011 0.000 1.101 228 L HN 0.308 nan 8.230 nan 0.000 0.479 229 H N 3.572 122.625 119.070 -0.028 0.000 2.788 229 H HA 0.168 4.725 4.556 0.001 0.000 0.254 229 H C 0.814 176.157 175.328 0.025 0.000 1.541 229 H CA -0.591 55.447 56.048 -0.017 0.000 1.295 229 H CB 0.646 30.397 29.762 -0.018 0.000 1.592 229 H HN 0.582 nan 8.280 nan 0.000 0.545 230 L N 1.626 122.932 121.223 0.137 0.000 1.990 230 L HA -0.259 4.082 4.340 0.001 0.000 0.213 230 L C 2.601 179.594 176.870 0.205 0.000 1.072 230 L CA 1.632 56.567 54.840 0.158 0.000 0.755 230 L CB -0.250 41.774 42.059 -0.059 0.000 0.889 230 L HN 0.453 nan 8.230 nan 0.000 0.432 231 K N -0.044 120.419 120.400 0.104 0.000 2.057 231 K HA -0.184 4.137 4.320 0.001 0.000 0.206 231 K C 1.757 178.423 176.600 0.108 0.000 1.050 231 K CA 1.660 58.006 56.287 0.098 0.000 0.935 231 K CB 0.012 32.536 32.500 0.040 0.000 0.715 231 K HN 0.208 nan 8.250 nan 0.000 0.439 232 D N 0.388 120.843 120.400 0.091 0.000 2.144 232 D HA -0.161 4.480 4.640 0.001 0.000 0.199 232 D C 1.900 178.229 176.300 0.049 0.000 0.984 232 D CA 1.309 55.352 54.000 0.071 0.000 0.834 232 D CB -0.028 40.825 40.800 0.088 0.000 0.955 232 D HN 0.317 nan 8.370 nan 0.000 0.465 233 M N 0.089 119.723 119.600 0.057 0.000 2.099 233 M HA -0.147 4.333 4.480 0.001 0.000 0.262 233 M C 1.864 178.146 176.300 -0.029 0.000 1.067 233 M CA 1.218 56.466 55.300 -0.087 0.000 1.124 233 M CB -0.167 32.334 32.600 -0.164 0.000 1.353 233 M HN -0.142 nan 8.290 nan 0.000 0.410 234 D N 0.016 120.578 120.400 0.269 0.000 2.182 234 D HA -0.238 4.402 4.640 0.001 0.000 0.201 234 D C 1.924 178.313 176.300 0.148 0.000 0.986 234 D CA 1.213 55.420 54.000 0.347 0.000 0.847 234 D CB 0.021 41.105 40.800 0.474 0.000 0.942 234 D HN 0.179 nan 8.370 nan 0.000 0.467 235 Q N -0.359 119.499 119.800 0.096 0.000 2.291 235 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 235 Q C 1.350 177.372 176.000 0.037 0.000 0.976 235 Q CA 1.312 57.153 55.803 0.064 0.000 0.875 235 Q CB -0.034 28.734 28.738 0.051 0.000 0.927 235 Q HN 0.305 nan 8.270 nan 0.000 0.450 236 Q N -0.842 118.954 119.800 -0.006 0.000 2.319 236 Q HA 0.260 4.600 4.340 0.001 0.000 0.209 236 Q C -0.173 175.794 176.000 -0.054 0.000 0.884 236 Q CA 0.150 55.939 55.803 -0.024 0.000 0.938 236 Q CB 0.761 29.464 28.738 -0.058 0.000 1.098 236 Q HN 0.328 nan 8.270 nan 0.000 0.517 237 L N 0.380 121.550 121.223 -0.089 0.000 2.334 237 L HA 0.320 4.661 4.340 0.001 0.000 0.272 237 L C 0.946 177.808 176.870 -0.013 0.000 1.020 237 L CA -0.555 54.193 54.840 -0.153 0.000 0.812 237 L CB 1.257 43.052 42.059 -0.441 0.000 1.264 237 L HN -0.149 nan 8.230 nan 0.000 0.439 238 D N 1.044 121.429 120.400 -0.024 0.000 2.216 238 D HA 0.092 4.733 4.640 0.001 0.000 0.208 238 D C -0.295 176.189 176.300 0.307 0.000 0.960 238 D CA 1.374 55.466 54.000 0.154 0.000 0.861 238 D CB 0.620 41.528 40.800 0.180 0.000 0.985 238 D HN 0.337 nan 8.370 nan 0.000 0.493 239 F N -2.325 117.634 119.950 0.014 0.000 2.770 239 F HA 0.481 5.009 4.527 0.001 0.000 0.313 239 F C -2.225 173.600 175.800 0.042 0.000 1.154 239 F CA -1.672 56.387 58.000 0.099 0.000 0.923 239 F CB 0.429 39.462 39.000 0.055 0.000 1.301 239 F HN -0.343 nan 8.300 nan 0.000 0.449 240 W N 1.765 123.196 121.300 0.218 0.000 2.475 240 W HA 0.526 5.187 4.660 0.001 0.000 0.317 240 W C -0.706 175.901 176.519 0.147 0.000 1.046 240 W CA -0.706 56.696 57.345 0.096 0.000 1.215 240 W CB 1.469 30.924 29.460 -0.009 0.000 1.335 240 W HN 0.321 nan 8.180 nan 0.000 0.471 241 N N 3.923 122.837 118.700 0.357 0.000 2.558 241 N HA 0.148 4.888 4.740 0.001 0.000 0.233 241 N C -0.962 174.687 175.510 0.232 0.000 1.038 241 N CA -0.493 52.747 53.050 0.317 0.000 0.934 241 N CB 1.141 39.865 38.487 0.395 0.000 1.175 241 N HN 0.345 nan 8.380 nan 0.000 0.512 242 L N 2.791 124.075 121.223 0.102 0.000 2.433 242 L HA 0.203 4.544 4.340 0.001 0.000 0.275 242 L C 0.528 177.339 176.870 -0.098 0.000 1.128 242 L CA 0.286 55.119 54.840 -0.012 0.000 0.875 242 L CB 0.250 42.228 42.059 -0.136 0.000 1.171 242 L HN 0.412 nan 8.230 nan 0.000 0.463 243 M N 6.306 125.807 119.600 -0.164 0.000 3.436 243 M HA 0.194 4.675 4.480 0.001 0.000 0.240 243 M C 0.750 176.592 176.300 -0.765 0.000 1.469 243 M CA -0.042 54.872 55.300 -0.643 0.000 1.622 243 M CB 0.025 32.420 32.600 -0.342 0.000 1.098 243 M HN 0.792 nan 8.290 nan 0.000 0.568 244 A N 3.092 125.527 122.820 -0.642 0.000 3.074 244 A HA 0.362 4.682 4.320 0.001 0.000 0.251 244 A C -0.679 176.576 177.584 -0.548 0.000 1.695 244 A CA -0.131 51.715 52.037 -0.319 0.000 1.343 244 A CB -0.968 17.973 19.000 -0.099 0.000 1.078 244 A HN 0.731 nan 8.150 nan 0.000 0.644 245 Y N -4.700 115.353 120.300 -0.411 0.000 2.853 245 Y HA 0.533 5.084 4.550 0.001 0.000 0.326 245 Y C -0.299 175.439 175.900 -0.269 0.000 1.384 245 Y CA -1.936 55.864 58.100 -0.499 0.000 1.077 245 Y CB 0.105 38.469 38.460 -0.160 0.000 1.395 245 Y HN 0.162 nan 8.280 nan 0.000 0.451 246 D N -0.532 120.015 120.400 0.245 0.000 2.772 246 D HA -0.200 4.440 4.640 0.001 0.000 0.233 246 D C 0.196 176.763 176.300 0.445 0.000 1.143 246 D CA 1.007 55.227 54.000 0.367 0.000 0.700 246 D CB -1.256 39.745 40.800 0.334 0.000 1.076 246 D HN 0.634 nan 8.370 nan 0.000 0.430 247 Y N -0.833 119.635 120.300 0.280 0.000 2.516 247 Y HA 0.338 4.889 4.550 0.001 0.000 0.291 247 Y C 1.620 177.821 175.900 0.501 0.000 1.131 247 Y CA 0.595 58.856 58.100 0.269 0.000 1.281 247 Y CB 0.208 38.850 38.460 0.304 0.000 1.013 247 Y HN 0.255 nan 8.280 nan 0.000 0.554 248 A N -1.419 121.740 122.820 0.565 0.000 2.572 248 A HA 0.827 5.147 4.320 0.001 0.000 0.295 248 A C 0.125 177.703 177.584 -0.010 0.000 1.072 248 A CA 0.036 52.263 52.037 0.316 0.000 0.691 248 A CB 1.285 20.456 19.000 0.284 0.000 1.291 248 A HN 0.262 nan 8.150 nan 0.000 0.404 249 G N -0.767 107.696 108.800 -0.561 0.000 2.364 249 G HA2 0.519 4.480 3.960 0.001 0.000 0.286 249 G HA3 0.519 4.480 3.960 0.001 0.000 0.286 249 G C 0.823 175.309 174.900 -0.689 0.000 1.241 249 G CA 0.802 45.422 45.100 -0.799 0.000 0.887 249 G HN 1.806 nan 8.290 nan 0.000 0.484 250 S N -0.428 114.997 115.700 -0.458 0.000 2.469 250 S HA -0.066 4.404 4.470 0.001 0.000 0.238 250 S C 1.966 176.607 174.600 0.068 0.000 0.998 250 S CA 2.174 60.350 58.200 -0.040 0.000 0.957 250 S CB -0.625 62.602 63.200 0.044 0.000 0.764 250 S HN 1.128 nan 8.310 nan 0.000 0.514 251 F N 1.533 121.605 119.950 0.203 0.000 2.811 251 F HA 0.487 5.015 4.527 0.001 0.000 0.301 251 F C 0.531 176.466 175.800 0.225 0.000 1.151 251 F CA -0.968 57.144 58.000 0.186 0.000 1.412 251 F CB -0.942 38.145 39.000 0.146 0.000 1.113 251 F HN -0.038 nan 8.300 nan 0.000 0.579 252 S N 0.218 115.956 115.700 0.064 0.000 2.585 252 S HA 0.220 4.690 4.470 0.001 0.000 0.277 252 S C 1.123 175.885 174.600 0.271 0.000 1.241 252 S CA -0.384 57.937 58.200 0.202 0.000 1.041 252 S CB 1.712 64.971 63.200 0.099 0.000 0.987 252 S HN 0.228 nan 8.310 nan 0.000 0.512 253 S N 1.094 116.907 115.700 0.189 0.000 2.383 253 S HA 0.110 4.580 4.470 0.001 0.000 0.227 253 S C 0.502 175.194 174.600 0.154 0.000 1.026 253 S CA 0.825 59.100 58.200 0.125 0.000 0.981 253 S CB -0.260 62.979 63.200 0.065 0.000 0.818 253 S HN 0.478 nan 8.310 nan 0.000 0.472 254 L N 0.439 121.761 121.223 0.165 0.000 2.327 254 L HA 0.452 4.793 4.340 0.001 0.000 0.258 254 L C 0.161 176.963 176.870 -0.113 0.000 1.024 254 L CA -0.970 53.942 54.840 0.119 0.000 0.825 254 L CB 1.746 43.789 42.059 -0.026 0.000 1.386 254 L HN 0.036 nan 8.230 nan 0.000 0.417 255 S N -0.377 115.085 115.700 -0.395 0.000 2.584 255 S HA 0.720 5.191 4.470 0.001 0.000 0.270 255 S C -0.024 173.970 174.600 -1.011 0.000 1.346 255 S CA 0.154 57.507 58.200 -1.411 0.000 1.018 255 S CB 1.303 63.822 63.200 -1.135 0.000 0.899 255 S HN 0.946 nan 8.310 nan 0.000 0.542 256 G N 0.398 108.487 108.800 -1.186 0.000 2.495 256 G HA2 0.432 4.392 3.960 0.001 0.000 0.294 256 G HA3 0.432 4.392 3.960 0.001 0.000 0.294 256 G C -1.717 172.945 174.900 -0.396 0.000 1.397 256 G CA -0.949 43.788 45.100 -0.605 0.000 0.790 256 G HN 0.782 nan 8.290 nan 0.000 0.486 257 H N 0.451 119.507 119.070 -0.022 0.000 2.610 257 H HA 0.196 4.752 4.556 0.001 0.000 0.336 257 H C 0.913 176.361 175.328 0.200 0.000 1.087 257 H CA 0.452 56.548 56.048 0.080 0.000 1.405 257 H CB 1.987 31.793 29.762 0.074 0.000 1.460 257 H HN 0.708 nan 8.280 nan 0.000 0.538 258 Q N 1.616 121.586 119.800 0.283 0.000 2.392 258 Q HA 0.311 4.652 4.340 0.001 0.000 0.203 258 Q C 0.566 176.501 176.000 -0.109 0.000 0.917 258 Q CA 0.606 56.536 55.803 0.212 0.000 0.939 258 Q CB 0.888 29.738 28.738 0.187 0.000 1.063 258 Q HN 0.502 nan 8.270 nan 0.000 0.516 259 A N 1.468 124.246 122.820 -0.070 0.000 2.515 259 A HA 0.142 4.462 4.320 0.001 0.000 0.253 259 A C -0.562 177.000 177.584 -0.036 0.000 0.863 259 A CA -0.725 51.116 52.037 -0.327 0.000 1.124 259 A CB -0.253 18.628 19.000 -0.199 0.000 1.214 259 A HN 0.440 nan 8.150 nan 0.000 0.470 260 N N 0.352 119.152 118.700 0.166 0.000 2.441 260 N HA 0.110 4.851 4.740 0.001 0.000 0.251 260 N C 0.825 176.365 175.510 0.050 0.000 1.242 260 N CA 0.256 53.355 53.050 0.081 0.000 0.898 260 N CB 1.358 39.894 38.487 0.082 0.000 1.100 260 N HN -0.052 nan 8.380 nan 0.000 0.443 261 V N 0.814 120.613 119.914 -0.191 0.000 2.535 261 V HA -0.030 4.090 4.120 0.001 0.000 0.246 261 V C -0.070 175.689 176.094 -0.558 0.000 1.045 261 V CA 1.219 63.211 62.300 -0.514 0.000 1.058 261 V CB -0.745 30.458 31.823 -1.033 0.000 0.689 261 V HN 0.596 nan 8.190 nan 0.000 0.461 262 Y N -0.642 119.615 120.300 -0.071 0.000 2.562 262 Y HA 0.380 4.930 4.550 0.001 0.000 0.343 262 Y C 0.405 176.296 175.900 -0.015 0.000 1.025 262 Y CA -1.636 56.443 58.100 -0.035 0.000 1.082 262 Y CB 0.586 39.019 38.460 -0.045 0.000 1.264 262 Y HN -0.052 nan 8.280 nan 0.000 0.478 263 N N 1.426 120.232 118.700 0.176 0.000 2.518 263 N HA -0.072 4.668 4.740 0.001 0.000 0.266 263 N C -1.222 174.330 175.510 0.070 0.000 1.196 263 N CA -0.036 53.066 53.050 0.086 0.000 0.947 263 N CB 0.637 39.154 38.487 0.050 0.000 1.098 263 N HN 0.693 nan 8.380 nan 0.000 0.450 264 D N 1.988 122.418 120.400 0.049 0.000 2.411 264 D HA 0.051 4.691 4.640 0.001 0.000 0.225 264 D C 1.354 177.661 176.300 0.012 0.000 1.156 264 D CA -0.309 53.710 54.000 0.032 0.000 0.874 264 D CB 0.831 41.659 40.800 0.047 0.000 1.034 264 D HN 0.655 nan 8.370 nan 0.000 0.502 265 T N -0.134 114.421 114.554 0.001 0.000 2.881 265 T HA -0.193 4.157 4.350 0.001 0.000 0.270 265 T C 1.749 176.441 174.700 -0.013 0.000 1.068 265 T CA 1.421 63.515 62.100 -0.009 0.000 1.131 265 T CB -0.159 68.699 68.868 -0.016 0.000 0.871 265 T HN 0.268 nan 8.240 nan 0.000 0.479 266 S N 0.820 116.514 115.700 -0.010 0.000 2.496 266 S HA 0.103 4.574 4.470 0.001 0.000 0.224 266 S C 1.026 175.616 174.600 -0.016 0.000 0.996 266 S CA 0.277 58.469 58.200 -0.013 0.000 0.927 266 S CB -0.329 62.865 63.200 -0.011 0.000 0.774 266 S HN 0.515 nan 8.310 nan 0.000 0.524 267 N N 1.090 119.783 118.700 -0.011 0.000 2.666 267 N HA 0.291 5.032 4.740 0.001 0.000 0.253 267 N C -2.428 173.073 175.510 -0.015 0.000 1.621 267 N CA -1.660 51.377 53.050 -0.021 0.000 0.785 267 N CB 1.202 39.676 38.487 -0.021 0.000 1.332 267 N HN 0.027 nan 8.380 nan 0.000 0.514 268 P HA -0.126 nan 4.420 nan 0.000 0.221 268 P C 1.385 178.661 177.300 -0.040 0.000 1.145 268 P CA 0.704 63.789 63.100 -0.024 0.000 0.795 268 P CB 0.590 32.270 31.700 -0.032 0.000 0.775 269 L N 0.286 121.478 121.223 -0.053 0.000 2.275 269 L HA -0.088 4.253 4.340 0.001 0.000 0.215 269 L C 2.604 179.421 176.870 -0.089 0.000 1.119 269 L CA 1.690 56.489 54.840 -0.070 0.000 0.790 269 L CB -0.862 41.153 42.059 -0.073 0.000 0.919 269 L HN 0.138 nan 8.230 nan 0.000 0.443 270 S N -1.986 113.664 115.700 -0.084 0.000 2.527 270 S HA -0.039 4.432 4.470 0.001 0.000 0.222 270 S C 1.118 175.727 174.600 0.015 0.000 0.985 270 S CA 0.406 58.528 58.200 -0.130 0.000 0.921 270 S CB -0.375 62.730 63.200 -0.157 0.000 0.772 270 S HN 0.429 nan 8.310 nan 0.000 0.529 271 T N -0.336 114.251 114.554 0.055 0.000 3.401 271 T HA 0.456 4.807 4.350 0.001 0.000 0.341 271 T C -1.905 172.798 174.700 0.005 0.000 1.674 271 T CA -1.534 60.630 62.100 0.106 0.000 1.600 271 T CB 1.249 70.188 68.868 0.118 0.000 0.974 271 T HN 0.033 nan 8.240 nan 0.000 0.672 272 P HA 0.042 nan 4.420 nan 0.000 0.221 272 P C -0.274 176.664 177.300 -0.602 0.000 1.145 272 P CA 0.624 63.571 63.100 -0.255 0.000 0.795 272 P CB -0.002 31.614 31.700 -0.140 0.000 0.775 273 F N -0.250 119.627 119.950 -0.122 0.000 2.650 273 F HA 0.429 4.956 4.527 0.001 0.000 0.320 273 F C 0.098 175.687 175.800 -0.351 0.000 1.091 273 F CA -0.891 56.892 58.000 -0.361 0.000 0.962 273 F CB 1.466 39.977 39.000 -0.815 0.000 1.363 273 F HN -0.178 nan 8.300 nan 0.000 0.482 274 N N -2.700 115.898 118.700 -0.170 0.000 2.446 274 N HA 0.304 5.044 4.740 0.001 0.000 0.272 274 N C -0.760 174.728 175.510 -0.037 0.000 1.127 274 N CA -0.688 52.335 53.050 -0.044 0.000 0.896 274 N CB 1.656 40.154 38.487 0.018 0.000 1.658 274 N HN 0.371 nan 8.380 nan 0.000 0.483 275 T N -0.097 114.497 114.554 0.066 0.000 2.867 275 T HA -0.193 4.158 4.350 0.001 0.000 0.268 275 T C 1.446 176.175 174.700 0.048 0.000 1.057 275 T CA 1.659 63.808 62.100 0.082 0.000 1.136 275 T CB -0.273 68.630 68.868 0.059 0.000 0.874 275 T HN 0.633 nan 8.240 nan 0.000 0.466 276 Q N 1.198 120.986 119.800 -0.020 0.000 2.061 276 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 276 Q C 2.312 178.366 176.000 0.091 0.000 0.984 276 Q CA 2.003 57.850 55.803 0.074 0.000 0.846 276 Q CB -0.967 27.832 28.738 0.102 0.000 0.902 276 Q HN 0.425 nan 8.270 nan 0.000 0.421 277 T N 0.315 114.906 114.554 0.062 0.000 2.720 277 T HA -0.172 4.178 4.350 0.001 0.000 0.268 277 T C 1.679 176.411 174.700 0.053 0.000 1.037 277 T CA 1.475 63.603 62.100 0.047 0.000 1.144 277 T CB -0.637 68.243 68.868 0.020 0.000 0.864 277 T HN 0.491 nan 8.240 nan 0.000 0.444 278 A N 1.223 124.087 122.820 0.074 0.000 1.877 278 A HA 0.002 4.323 4.320 0.001 0.000 0.216 278 A C 2.310 180.030 177.584 0.227 0.000 1.186 278 A CA 1.243 53.361 52.037 0.136 0.000 0.620 278 A CB -0.874 18.227 19.000 0.168 0.000 0.822 278 A HN 0.481 nan 8.150 nan 0.000 0.443 279 L N -0.579 120.741 121.223 0.161 0.000 2.083 279 L HA -0.197 4.143 4.340 0.001 0.000 0.209 279 L C 2.025 178.954 176.870 0.098 0.000 1.083 279 L CA 1.394 56.308 54.840 0.124 0.000 0.752 279 L CB -0.672 41.425 42.059 0.063 0.000 0.899 279 L HN 0.299 nan 8.230 nan 0.000 0.433 280 D N 0.069 120.514 120.400 0.074 0.000 2.144 280 D HA -0.131 4.510 4.640 0.001 0.000 0.199 280 D C 2.384 178.690 176.300 0.010 0.000 0.984 280 D CA 1.071 55.094 54.000 0.039 0.000 0.834 280 D CB -0.065 40.758 40.800 0.038 0.000 0.955 280 D HN 0.249 nan 8.370 nan 0.000 0.465 281 L N -0.642 120.579 121.223 -0.003 0.000 2.056 281 L HA -0.167 4.173 4.340 0.001 0.000 0.207 281 L C 2.273 179.052 176.870 -0.152 0.000 1.078 281 L CA 0.902 55.687 54.840 -0.092 0.000 0.749 281 L CB -0.428 41.542 42.059 -0.149 0.000 0.901 281 L HN 0.073 nan 8.230 nan 0.000 0.433 282 Y N 0.105 120.320 120.300 -0.141 0.000 2.181 282 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 282 Y C 2.842 178.624 175.900 -0.197 0.000 1.146 282 Y CA 1.323 59.285 58.100 -0.231 0.000 1.164 282 Y CB -0.176 38.100 38.460 -0.305 0.000 0.982 282 Y HN 0.012 nan 8.280 nan 0.000 0.515 283 R N -0.497 120.018 120.500 0.024 0.000 2.075 283 R HA -0.102 4.239 4.340 0.001 0.000 0.232 283 R C 2.465 178.746 176.300 -0.030 0.000 1.126 283 R CA 1.067 57.157 56.100 -0.016 0.000 0.963 283 R CB -0.646 29.647 30.300 -0.012 0.000 0.858 283 R HN 0.297 nan 8.270 nan 0.000 0.435 284 A N 0.766 123.565 122.820 -0.035 0.000 2.019 284 A HA -0.058 4.263 4.320 0.001 0.000 0.219 284 A C 2.159 179.711 177.584 -0.054 0.000 1.164 284 A CA 1.577 53.590 52.037 -0.040 0.000 0.644 284 A CB -0.648 18.328 19.000 -0.041 0.000 0.805 284 A HN 0.455 nan 8.150 nan 0.000 0.449 285 G N -2.137 106.615 108.800 -0.080 0.000 2.920 285 G HA2 0.354 4.314 3.960 0.001 0.000 0.208 285 G HA3 0.354 4.314 3.960 0.001 0.000 0.208 285 G C 1.095 175.958 174.900 -0.062 0.000 1.159 285 G CA 0.573 45.618 45.100 -0.091 0.000 0.784 285 G HN 1.616 nan 8.290 nan 0.000 0.535 286 G N -1.441 107.331 108.800 -0.046 0.000 2.179 286 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 286 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 286 G C 0.186 175.077 174.900 -0.015 0.000 0.990 286 G CA -0.002 45.084 45.100 -0.022 0.000 0.646 286 G HN 0.663 nan 8.290 nan 0.000 0.517 287 V N 2.482 122.363 119.914 -0.055 0.000 2.455 287 V HA 0.417 4.537 4.120 0.001 0.000 0.273 287 V C -1.455 174.604 176.094 -0.058 0.000 1.045 287 V CA -1.337 60.915 62.300 -0.079 0.000 0.976 287 V CB 1.182 32.827 31.823 -0.297 0.000 0.993 287 V HN 0.137 nan 8.190 nan 0.000 0.475 288 P HA 0.131 nan 4.420 nan 0.000 0.268 288 P C 0.633 177.914 177.300 -0.032 0.000 1.204 288 P CA 0.031 63.128 63.100 -0.005 0.000 0.768 288 P CB 0.849 32.567 31.700 0.030 0.000 0.842 289 A N 4.081 126.877 122.820 -0.039 0.000 1.940 289 A HA -0.228 4.092 4.320 0.001 0.000 0.219 289 A C 1.628 179.190 177.584 -0.037 0.000 1.176 289 A CA 2.012 54.015 52.037 -0.057 0.000 0.631 289 A CB -1.358 17.608 19.000 -0.057 0.000 0.814 289 A HN 0.708 nan 8.150 nan 0.000 0.446 290 N N -0.505 118.185 118.700 -0.016 0.000 2.571 290 N HA -0.060 4.681 4.740 0.001 0.000 0.189 290 N C 0.741 176.266 175.510 0.025 0.000 1.154 290 N CA 1.021 54.066 53.050 -0.008 0.000 0.907 290 N CB -0.262 38.208 38.487 -0.028 0.000 0.977 290 N HN 0.541 nan 8.380 nan 0.000 0.449 291 K N -0.186 120.252 120.400 0.063 0.000 2.374 291 K HA 0.308 4.629 4.320 0.001 0.000 0.202 291 K C -0.245 176.486 176.600 0.218 0.000 1.040 291 K CA -0.078 56.321 56.287 0.186 0.000 1.085 291 K CB 0.769 33.433 32.500 0.273 0.000 0.873 291 K HN 0.224 nan 8.250 nan 0.000 0.539 292 I N 2.012 122.608 120.570 0.043 0.000 2.330 292 I HA 0.166 4.336 4.170 0.001 0.000 0.289 292 I C -0.446 175.662 176.117 -0.015 0.000 1.001 292 I CA -0.960 60.323 61.300 -0.029 0.000 1.193 292 I CB 1.701 39.568 38.000 -0.221 0.000 1.345 292 I HN -0.301 nan 8.210 nan 0.000 0.461 293 V N 7.080 127.016 119.914 0.037 0.000 2.407 293 V HA 0.204 4.325 4.120 0.001 0.000 0.278 293 V C 0.023 176.094 176.094 -0.038 0.000 1.037 293 V CA -0.690 61.599 62.300 -0.020 0.000 0.900 293 V CB 1.679 33.496 31.823 -0.010 0.000 0.983 293 V HN 0.433 nan 8.190 nan 0.000 0.459 294 L N 5.851 127.023 121.223 -0.085 0.000 2.407 294 L HA 0.549 4.890 4.340 0.001 0.000 0.282 294 L C 0.896 177.686 176.870 -0.133 0.000 1.110 294 L CA 0.543 55.331 54.840 -0.087 0.000 0.863 294 L CB 0.187 42.214 42.059 -0.053 0.000 1.207 294 L HN 0.730 nan 8.230 nan 0.000 0.454 295 G N 5.808 114.570 108.800 -0.063 0.000 2.442 295 G HA2 0.462 4.423 3.960 0.001 0.000 0.249 295 G HA3 0.462 4.423 3.960 0.001 0.000 0.249 295 G C -0.526 174.422 174.900 0.080 0.000 1.263 295 G CA -0.520 44.605 45.100 0.042 0.000 0.846 295 G HN 0.618 nan 8.290 nan 0.000 0.555 296 M N 2.997 122.684 119.600 0.145 0.000 2.433 296 M HA 0.334 4.814 4.480 0.001 0.000 0.290 296 M C -2.551 173.906 176.300 0.263 0.000 1.173 296 M CA -1.833 53.558 55.300 0.152 0.000 0.905 296 M CB 3.619 36.182 32.600 -0.062 0.000 1.692 296 M HN 0.299 nan 8.290 nan 0.000 0.462 297 P HA 0.253 nan 4.420 nan 0.000 0.285 297 P C -0.835 176.416 177.300 -0.080 0.000 1.259 297 P CA -0.270 62.665 63.100 -0.274 0.000 0.794 297 P CB 0.916 32.089 31.700 -0.878 0.000 0.940 298 L N 4.025 125.320 121.223 0.121 0.000 3.034 298 L HA 0.295 4.636 4.340 0.001 0.000 0.245 298 L C -0.251 176.811 176.870 0.320 0.000 1.295 298 L CA -0.394 54.549 54.840 0.172 0.000 1.068 298 L CB -0.689 41.483 42.059 0.188 0.000 1.426 298 L HN 0.492 nan 8.230 nan 0.000 0.531 299 Y N -3.121 117.306 120.300 0.212 0.000 2.689 299 Y HA 0.824 5.375 4.550 0.001 0.000 0.333 299 Y C -0.321 175.733 175.900 0.256 0.000 1.208 299 Y CA -1.365 56.875 58.100 0.233 0.000 1.055 299 Y CB 0.838 39.418 38.460 0.200 0.000 1.304 299 Y HN -0.121 nan 8.280 nan 0.000 0.455 300 G N 0.970 110.018 108.800 0.413 0.000 2.498 300 G HA2 0.677 4.637 3.960 0.001 0.000 0.312 300 G HA3 0.677 4.637 3.960 0.001 0.000 0.312 300 G C -1.593 173.553 174.900 0.411 0.000 1.230 300 G CA -1.479 43.843 45.100 0.370 0.000 0.968 300 G HN 0.566 nan 8.290 nan 0.000 0.481 301 R N 0.658 121.318 120.500 0.267 0.000 2.387 301 R HA 0.490 4.831 4.340 0.001 0.000 0.314 301 R C -0.182 176.025 176.300 -0.155 0.000 0.958 301 R CA -0.412 55.724 56.100 0.061 0.000 0.846 301 R CB 1.766 32.075 30.300 0.015 0.000 1.147 301 R HN 0.693 nan 8.270 nan 0.000 0.447 302 S N 2.129 117.656 115.700 -0.288 0.000 2.638 302 S HA 0.743 5.214 4.470 0.001 0.000 0.298 302 S C -0.514 173.517 174.600 -0.949 0.000 1.111 302 S CA -0.660 57.254 58.200 -0.477 0.000 1.027 302 S CB 1.177 64.236 63.200 -0.235 0.000 1.064 302 S HN 0.374 nan 8.310 nan 0.000 0.525 303 F N 0.030 119.726 119.950 -0.422 0.000 2.557 303 F HA 0.706 5.233 4.527 0.001 0.000 0.316 303 F C 0.322 176.053 175.800 -0.116 0.000 1.141 303 F CA -0.796 57.008 58.000 -0.325 0.000 0.922 303 F CB 1.841 40.542 39.000 -0.497 0.000 1.194 303 F HN 0.939 nan 8.300 nan 0.000 0.443 304 A N 2.143 125.175 122.820 0.354 0.000 2.282 304 A HA 0.597 4.918 4.320 0.001 0.000 0.319 304 A C 0.237 178.053 177.584 0.386 0.000 1.121 304 A CA -0.763 51.566 52.037 0.485 0.000 0.836 304 A CB 0.293 19.597 19.000 0.507 0.000 1.146 304 A HN 0.874 nan 8.150 nan 0.000 0.494 305 N N -0.108 118.781 118.700 0.316 0.000 2.688 305 N HA -0.142 4.599 4.740 0.001 0.000 0.258 305 N C -0.336 175.316 175.510 0.236 0.000 1.016 305 N CA 1.546 54.734 53.050 0.230 0.000 0.747 305 N CB -1.087 37.506 38.487 0.177 0.000 0.895 305 N HN 0.821 nan 8.380 nan 0.000 0.543 306 T N -1.195 113.519 114.554 0.268 0.000 2.900 306 T HA 0.295 4.646 4.350 0.001 0.000 0.295 306 T C 0.598 175.443 174.700 0.242 0.000 1.044 306 T CA -0.663 61.571 62.100 0.223 0.000 0.995 306 T CB 1.323 70.308 68.868 0.195 0.000 1.072 306 T HN -0.052 nan 8.240 nan 0.000 0.473 307 D N 2.118 122.583 120.400 0.108 0.000 2.234 307 D HA 0.263 4.904 4.640 0.001 0.000 0.205 307 D C 1.081 177.256 176.300 -0.208 0.000 0.962 307 D CA 1.171 55.202 54.000 0.052 0.000 0.855 307 D CB 0.256 41.054 40.800 -0.004 0.000 0.951 307 D HN 0.844 nan 8.370 nan 0.000 0.500 308 G N -0.605 108.040 108.800 -0.259 0.000 2.317 308 G HA2 0.228 4.189 3.960 0.001 0.000 0.293 308 G HA3 0.228 4.189 3.960 0.001 0.000 0.293 308 G C -3.015 171.621 174.900 -0.440 0.000 1.287 308 G CA -1.004 43.799 45.100 -0.496 0.000 0.850 308 G HN -0.253 nan 8.290 nan 0.000 0.515 309 P HA 0.375 nan 4.420 nan 0.000 0.268 309 P C 0.810 177.857 177.300 -0.422 0.000 1.204 309 P CA 1.951 64.666 63.100 -0.642 0.000 0.768 309 P CB 0.919 32.130 31.700 -0.815 0.000 0.842 310 G N 0.951 109.505 108.800 -0.411 0.000 2.198 310 G HA2 -0.204 3.756 3.960 0.001 0.000 0.257 310 G HA3 -0.204 3.756 3.960 0.001 0.000 0.257 310 G C -0.042 174.749 174.900 -0.182 0.000 1.042 310 G CA -0.083 44.863 45.100 -0.256 0.000 0.791 310 G HN 0.484 nan 8.290 nan 0.000 0.502 311 K N -0.742 119.546 120.400 -0.186 0.000 2.444 311 K HA 0.557 4.878 4.320 0.001 0.000 0.252 311 K C -2.762 173.828 176.600 -0.016 0.000 0.993 311 K CA -2.179 54.050 56.287 -0.096 0.000 0.847 311 K CB 1.780 34.222 32.500 -0.097 0.000 1.340 311 K HN -0.086 nan 8.250 nan 0.000 0.446 312 P HA 0.043 nan 4.420 nan 0.000 0.267 312 P C -1.103 176.277 177.300 0.133 0.000 1.200 312 P CA 0.304 63.424 63.100 0.035 0.000 0.772 312 P CB 0.159 31.854 31.700 -0.009 0.000 0.855 313 Y N -0.222 120.089 120.300 0.020 0.000 2.677 313 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 313 Y C -1.191 174.764 175.900 0.092 0.000 1.154 313 Y CA -1.499 56.648 58.100 0.078 0.000 1.070 313 Y CB 1.310 39.854 38.460 0.140 0.000 1.294 313 Y HN 0.181 nan 8.280 nan 0.000 0.475 314 N N 0.840 119.638 118.700 0.163 0.000 2.607 314 N HA 0.525 5.265 4.740 0.001 0.000 0.271 314 N C -0.605 175.033 175.510 0.213 0.000 1.142 314 N CA 0.649 53.728 53.050 0.049 0.000 0.810 314 N CB 1.333 39.846 38.487 0.043 0.000 1.306 314 N HN 1.502 nan 8.380 nan 0.000 0.536 315 G N 0.442 109.392 108.800 0.250 0.000 2.746 315 G HA2 -0.118 3.843 3.960 0.001 0.000 0.685 315 G HA3 -0.118 3.843 3.960 0.001 0.000 0.685 315 G C 0.188 175.309 174.900 0.368 0.000 1.350 315 G CA -0.282 44.981 45.100 0.272 0.000 0.837 315 G HN 1.276 nan 8.290 nan 0.000 0.564 316 V N -1.473 118.585 119.914 0.240 0.000 3.346 316 V HA 0.687 4.808 4.120 0.001 0.000 0.309 316 V C 1.733 178.028 176.094 0.335 0.000 1.457 316 V CA 1.121 63.512 62.300 0.151 0.000 1.069 316 V CB -0.256 31.537 31.823 -0.050 0.000 0.944 316 V HN 2.992 nan 8.190 nan 0.000 0.449 317 G N 1.248 110.268 108.800 0.367 0.000 2.601 317 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 317 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 317 G C -0.237 174.800 174.900 0.228 0.000 1.294 317 G CA 0.597 45.921 45.100 0.375 0.000 0.912 317 G HN 0.641 nan 8.290 nan 0.000 0.574 318 Q N -0.695 119.240 119.800 0.226 0.000 2.500 318 Q HA 0.615 4.956 4.340 0.001 0.000 0.173 318 Q C 0.803 176.443 176.000 -0.599 0.000 1.079 318 Q CA -0.059 55.697 55.803 -0.079 0.000 0.960 318 Q CB 0.761 29.464 28.738 -0.059 0.000 2.832 318 Q HN 1.558 nan 8.270 nan 0.000 0.476 319 G N -1.161 106.929 108.800 -1.184 0.000 2.489 319 G HA2 0.229 4.189 3.960 0.001 0.000 0.305 319 G HA3 0.229 4.189 3.960 0.001 0.000 0.305 319 G C -0.352 173.771 174.900 -1.296 0.000 1.311 319 G CA -0.273 43.681 45.100 -1.909 0.000 0.813 319 G HN 0.377 nan 8.290 nan 0.000 0.480 320 S N -1.210 113.902 115.700 -0.979 0.000 2.356 320 S HA 0.058 4.529 4.470 0.001 0.000 0.219 320 S C 1.257 175.099 174.600 -1.263 0.000 1.036 320 S CA 1.534 59.132 58.200 -1.004 0.000 0.965 320 S CB -0.114 62.551 63.200 -0.892 0.000 0.864 320 S HN 0.577 nan 8.310 nan 0.000 0.471 321 W N 1.660 122.879 121.300 -0.135 0.000 2.741 321 W HA 0.365 5.025 4.660 0.001 0.000 0.317 321 W C 0.235 176.704 176.519 -0.084 0.000 1.029 321 W CA -0.558 56.752 57.345 -0.058 0.000 1.511 321 W CB 0.652 30.129 29.460 0.028 0.000 1.025 321 W HN 0.212 nan 8.180 nan 0.000 0.554 322 E N 0.132 120.299 120.200 -0.055 0.000 2.390 322 E HA 0.259 4.610 4.350 0.001 0.000 0.280 322 E C -0.885 175.584 176.600 -0.218 0.000 0.992 322 E CA -0.992 55.358 56.400 -0.083 0.000 0.790 322 E CB 0.623 30.302 29.700 -0.036 0.000 1.248 322 E HN -0.298 nan 8.360 nan 0.000 0.447 323 N N 0.507 119.102 118.700 -0.175 0.000 2.492 323 N HA 0.282 5.023 4.740 0.001 0.000 0.262 323 N C 0.940 176.336 175.510 -0.190 0.000 1.202 323 N CA 1.673 54.601 53.050 -0.203 0.000 0.926 323 N CB 1.101 39.530 38.487 -0.096 0.000 1.078 323 N HN 0.935 nan 8.380 nan 0.000 0.454 324 G N -0.156 108.511 108.800 -0.221 0.000 2.176 324 G HA2 -0.235 3.726 3.960 0.001 0.000 0.253 324 G HA3 -0.235 3.726 3.960 0.001 0.000 0.253 324 G C -0.389 174.409 174.900 -0.171 0.000 0.979 324 G CA 0.247 45.258 45.100 -0.148 0.000 0.641 324 G HN 0.503 nan 8.290 nan 0.000 0.530 325 V N -0.144 119.580 119.914 -0.317 0.000 2.531 325 V HA 0.744 4.864 4.120 0.001 0.000 0.301 325 V C -0.669 175.242 176.094 -0.304 0.000 1.034 325 V CA -0.869 61.341 62.300 -0.150 0.000 0.865 325 V CB 1.333 33.082 31.823 -0.123 0.000 0.995 325 V HN 0.310 nan 8.190 nan 0.000 0.424 326 W N 1.396 122.754 121.300 0.097 0.000 2.702 326 W HA 0.566 5.227 4.660 0.001 0.000 0.331 326 W C -0.146 176.448 176.519 0.125 0.000 1.049 326 W CA -0.640 56.736 57.345 0.051 0.000 1.230 326 W CB 1.002 30.469 29.460 0.012 0.000 1.408 326 W HN 0.423 nan 8.180 nan 0.000 0.492 327 D N 1.371 121.958 120.400 0.311 0.000 2.443 327 D HA -0.124 4.517 4.640 0.001 0.000 0.239 327 D C 0.839 177.275 176.300 0.227 0.000 1.136 327 D CA 0.190 54.367 54.000 0.296 0.000 0.879 327 D CB 0.560 41.512 40.800 0.253 0.000 1.195 327 D HN 0.475 nan 8.370 nan 0.000 0.443 328 Y N 3.408 123.775 120.300 0.111 0.000 2.224 328 Y HA -0.232 4.319 4.550 0.001 0.000 0.289 328 Y C 1.937 177.820 175.900 -0.028 0.000 1.146 328 Y CA 1.797 59.898 58.100 0.002 0.000 1.182 328 Y CB 0.037 38.531 38.460 0.058 0.000 0.983 328 Y HN 0.416 nan 8.280 nan 0.000 0.524 329 K N -0.112 120.184 120.400 -0.173 0.000 2.515 329 K HA 0.080 4.401 4.320 0.001 0.000 0.196 329 K C 1.578 178.054 176.600 -0.207 0.000 1.038 329 K CA 1.073 57.195 56.287 -0.275 0.000 0.967 329 K CB -0.308 32.141 32.500 -0.084 0.000 0.780 329 K HN 0.283 nan 8.250 nan 0.000 0.483 330 A N 1.155 123.892 122.820 -0.137 0.000 2.308 330 A HA 0.301 4.622 4.320 0.001 0.000 0.217 330 A C 0.389 177.857 177.584 -0.194 0.000 1.216 330 A CA -0.372 51.606 52.037 -0.098 0.000 0.864 330 A CB 0.038 19.057 19.000 0.032 0.000 0.902 330 A HN 0.192 nan 8.150 nan 0.000 0.499 331 L N 0.652 121.683 121.223 -0.320 0.000 2.333 331 L HA 0.465 4.806 4.340 0.001 0.000 0.269 331 L C -2.425 174.264 176.870 -0.302 0.000 1.010 331 L CA -2.492 52.106 54.840 -0.405 0.000 0.818 331 L CB 2.034 43.616 42.059 -0.795 0.000 1.306 331 L HN -0.015 nan 8.230 nan 0.000 0.430 332 P HA 0.164 nan 4.420 nan 0.000 0.276 332 P C -1.437 175.781 177.300 -0.137 0.000 1.244 332 P CA -0.560 62.480 63.100 -0.101 0.000 0.801 332 P CB 0.838 32.572 31.700 0.057 0.000 1.006 333 Q N 0.270 119.975 119.800 -0.157 0.000 2.306 333 Q HA 0.480 4.821 4.340 0.001 0.000 0.241 333 Q C 0.257 176.194 176.000 -0.106 0.000 0.948 333 Q CA -0.748 54.955 55.803 -0.167 0.000 0.886 333 Q CB 0.600 29.189 28.738 -0.248 0.000 1.227 333 Q HN 0.528 nan 8.270 nan 0.000 0.457 334 A N 0.813 123.574 122.820 -0.098 0.000 2.565 334 A HA 0.340 4.660 4.320 0.001 0.000 0.237 334 A C 1.219 178.763 177.584 -0.067 0.000 1.053 334 A CA 0.884 52.878 52.037 -0.071 0.000 0.755 334 A CB -0.756 18.205 19.000 -0.065 0.000 0.980 334 A HN 1.011 nan 8.150 nan 0.000 0.506 335 G N 0.605 109.377 108.800 -0.048 0.000 2.241 335 G HA2 0.154 4.114 3.960 0.001 0.000 0.244 335 G HA3 0.154 4.114 3.960 0.001 0.000 0.244 335 G C 0.571 175.454 174.900 -0.029 0.000 0.998 335 G CA 0.568 45.644 45.100 -0.040 0.000 0.621 335 G HN 2.237 nan 8.290 nan 0.000 0.519 336 A N -0.177 122.629 122.820 -0.023 0.000 2.282 336 A HA 0.833 5.153 4.320 0.001 0.000 0.319 336 A C 0.230 177.816 177.584 0.004 0.000 1.121 336 A CA 0.733 52.775 52.037 0.008 0.000 0.836 336 A CB 1.063 20.084 19.000 0.035 0.000 1.146 336 A HN 0.700 nan 8.150 nan 0.000 0.494 337 T N 1.733 116.294 114.554 0.011 0.000 2.829 337 T HA 0.387 4.737 4.350 0.001 0.000 0.280 337 T C -0.451 174.097 174.700 -0.252 0.000 0.999 337 T CA -0.385 61.647 62.100 -0.113 0.000 0.983 337 T CB 1.079 69.870 68.868 -0.129 0.000 0.968 337 T HN 0.677 nan 8.240 nan 0.000 0.446 338 E N 2.272 122.296 120.200 -0.292 0.000 2.301 338 E HA 0.265 4.616 4.350 0.001 0.000 0.275 338 E C -0.458 175.758 176.600 -0.639 0.000 1.030 338 E CA -0.607 55.600 56.400 -0.321 0.000 0.852 338 E CB 0.704 30.319 29.700 -0.142 0.000 1.060 338 E HN 0.537 nan 8.360 nan 0.000 0.401 339 H N 0.578 119.393 119.070 -0.425 0.000 2.679 339 H HA 0.381 4.938 4.556 0.001 0.000 0.360 339 H C -0.886 174.175 175.328 -0.444 0.000 1.105 339 H CA -0.628 55.118 56.048 -0.503 0.000 1.196 339 H CB 1.706 30.934 29.762 -0.890 0.000 1.636 339 H HN 0.165 nan 8.280 nan 0.000 0.531 340 V N 4.045 123.888 119.914 -0.119 0.000 2.604 340 V HA 0.307 4.427 4.120 0.001 0.000 0.305 340 V C 0.064 176.148 176.094 -0.018 0.000 1.043 340 V CA -0.743 61.510 62.300 -0.078 0.000 0.888 340 V CB 2.339 34.126 31.823 -0.060 0.000 0.995 340 V HN 0.517 nan 8.190 nan 0.000 0.429 341 L N 6.623 127.841 121.223 -0.008 0.000 2.445 341 L HA 0.349 4.689 4.340 0.001 0.000 0.252 341 L C -1.349 175.509 176.870 -0.020 0.000 1.105 341 L CA -1.370 53.469 54.840 -0.001 0.000 0.943 341 L CB 1.887 43.943 42.059 -0.005 0.000 1.277 341 L HN 0.478 nan 8.230 nan 0.000 0.465 342 P HA -0.193 nan 4.420 nan 0.000 0.216 342 P C 0.512 177.823 177.300 0.018 0.000 1.150 342 P CA 1.260 64.361 63.100 0.001 0.000 0.843 342 P CB 0.442 32.144 31.700 0.004 0.000 0.787 343 D N -0.195 120.210 120.400 0.008 0.000 2.371 343 D HA -0.020 4.621 4.640 0.001 0.000 0.221 343 D C 1.663 178.010 176.300 0.079 0.000 0.986 343 D CA 0.662 54.667 54.000 0.008 0.000 0.899 343 D CB -0.208 40.569 40.800 -0.038 0.000 0.902 343 D HN 0.443 nan 8.370 nan 0.000 0.530 344 I N -4.388 116.222 120.570 0.068 0.000 4.240 344 I HA 0.252 4.423 4.170 0.001 0.000 0.331 344 I C 0.053 176.172 176.117 0.004 0.000 1.381 344 I CA -0.302 61.057 61.300 0.099 0.000 1.136 344 I CB 0.035 38.028 38.000 -0.012 0.000 1.137 344 I HN -0.275 nan 8.210 nan 0.000 0.411 345 M N 1.728 121.325 119.600 -0.004 0.000 2.350 345 M HA -0.191 4.290 4.480 0.001 0.000 0.190 345 M C -0.143 176.101 176.300 -0.093 0.000 0.710 345 M CA 0.838 56.102 55.300 -0.060 0.000 0.495 345 M CB -1.509 31.016 32.600 -0.125 0.000 1.136 345 M HN 0.692 nan 8.290 nan 0.000 0.901 346 A N 0.420 123.176 122.820 -0.106 0.000 2.498 346 A HA 0.949 5.270 4.320 0.001 0.000 0.298 346 A C -0.066 177.478 177.584 -0.066 0.000 1.075 346 A CA 0.109 52.075 52.037 -0.119 0.000 0.714 346 A CB 1.831 20.647 19.000 -0.307 0.000 1.299 346 A HN 0.648 nan 8.150 nan 0.000 0.407 347 S N -0.210 115.469 115.700 -0.034 0.000 2.595 347 S HA 0.937 5.408 4.470 0.001 0.000 0.281 347 S C -0.907 173.685 174.600 -0.012 0.000 1.117 347 S CA -0.543 57.606 58.200 -0.086 0.000 0.873 347 S CB 1.420 64.489 63.200 -0.218 0.000 1.108 347 S HN 1.940 nan 8.310 nan 0.000 0.477 348 Y N -1.592 118.623 120.300 -0.143 0.000 2.641 348 Y HA 0.789 5.340 4.550 0.001 0.000 0.333 348 Y C -0.858 175.063 175.900 0.035 0.000 1.174 348 Y CA -0.933 57.114 58.100 -0.088 0.000 1.057 348 Y CB 0.688 39.212 38.460 0.107 0.000 1.322 348 Y HN 0.943 nan 8.280 nan 0.000 0.457 349 S N 1.313 117.215 115.700 0.335 0.000 2.593 349 S HA 0.771 5.241 4.470 0.001 0.000 0.297 349 S C -1.716 173.189 174.600 0.508 0.000 1.112 349 S CA -0.590 57.804 58.200 0.324 0.000 1.043 349 S CB 2.077 65.506 63.200 0.382 0.000 1.054 349 S HN 0.937 nan 8.310 nan 0.000 0.516 350 Y N 0.849 121.327 120.300 0.296 0.000 2.470 350 Y HA 0.508 5.058 4.550 0.001 0.000 0.341 350 Y C -1.784 174.246 175.900 0.218 0.000 1.021 350 Y CA -0.904 57.380 58.100 0.306 0.000 1.025 350 Y CB 2.012 40.721 38.460 0.415 0.000 1.266 350 Y HN 0.846 nan 8.280 nan 0.000 0.448 351 D N 4.290 124.428 120.400 -0.437 0.000 2.461 351 D HA 0.418 5.059 4.640 0.001 0.000 0.240 351 D C 0.324 176.279 176.300 -0.575 0.000 1.094 351 D CA 0.208 54.029 54.000 -0.299 0.000 0.868 351 D CB 1.833 42.558 40.800 -0.125 0.000 1.062 351 D HN 0.800 nan 8.370 nan 0.000 0.530 352 A N 2.813 125.438 122.820 -0.325 0.000 2.015 352 A HA -0.146 4.175 4.320 0.001 0.000 0.219 352 A C 2.048 179.594 177.584 -0.063 0.000 1.163 352 A CA 2.072 54.034 52.037 -0.126 0.000 0.646 352 A CB -0.628 18.462 19.000 0.150 0.000 0.806 352 A HN 0.652 nan 8.150 nan 0.000 0.448 353 T N -0.280 114.237 114.554 -0.062 0.000 2.746 353 T HA -0.179 4.171 4.350 0.001 0.000 0.267 353 T C 1.232 175.912 174.700 -0.033 0.000 1.039 353 T CA 1.585 63.666 62.100 -0.031 0.000 1.142 353 T CB -0.511 68.339 68.868 -0.030 0.000 0.866 353 T HN 0.634 nan 8.240 nan 0.000 0.444 354 N N 0.381 119.045 118.700 -0.061 0.000 2.184 354 N HA 0.139 4.879 4.740 0.001 0.000 0.206 354 N C -0.009 175.508 175.510 0.012 0.000 1.151 354 N CA -0.315 52.718 53.050 -0.028 0.000 0.878 354 N CB -0.091 38.363 38.487 -0.055 0.000 1.014 354 N HN 0.521 nan 8.380 nan 0.000 0.512 355 K N -0.256 120.100 120.400 -0.073 0.000 3.096 355 K HA -0.209 4.112 4.320 0.001 0.000 0.266 355 K C -1.168 175.502 176.600 0.116 0.000 1.043 355 K CA 0.353 56.623 56.287 -0.028 0.000 0.758 355 K CB -1.923 30.672 32.500 0.160 0.000 1.260 355 K HN 0.264 nan 8.250 nan 0.000 0.481 356 F N 1.577 121.414 119.950 -0.189 0.000 2.410 356 F HA 0.427 4.954 4.527 0.001 0.000 0.349 356 F C -0.013 175.820 175.800 0.055 0.000 1.117 356 F CA -1.367 56.619 58.000 -0.023 0.000 1.104 356 F CB 0.937 39.901 39.000 -0.059 0.000 1.122 356 F HN 0.006 nan 8.300 nan 0.000 0.483 357 L N 8.004 129.166 121.223 -0.101 0.000 2.346 357 L HA 0.617 4.957 4.340 0.001 0.000 0.276 357 L C -1.333 175.483 176.870 -0.090 0.000 1.006 357 L CA -0.613 54.302 54.840 0.124 0.000 0.817 357 L CB 1.610 43.808 42.059 0.231 0.000 1.272 357 L HN 0.567 nan 8.230 nan 0.000 0.421 358 I N 3.327 123.966 120.570 0.114 0.000 2.478 358 I HA 0.198 4.368 4.170 0.001 0.000 0.287 358 I C -0.062 176.283 176.117 0.381 0.000 1.042 358 I CA -0.458 60.935 61.300 0.156 0.000 1.067 358 I CB 2.126 40.187 38.000 0.102 0.000 1.233 358 I HN 0.573 nan 8.210 nan 0.000 0.431 359 S N 7.127 123.029 115.700 0.338 0.000 2.411 359 S HA 0.601 5.072 4.470 0.001 0.000 0.294 359 S C -0.964 173.835 174.600 0.332 0.000 1.115 359 S CA -0.244 58.144 58.200 0.313 0.000 1.071 359 S CB -0.096 63.276 63.200 0.286 0.000 0.967 359 S HN 0.480 nan 8.310 nan 0.000 0.488 360 Y N 0.912 121.304 120.300 0.153 0.000 2.638 360 Y HA 0.641 5.192 4.550 0.001 0.000 0.335 360 Y C -1.293 174.646 175.900 0.065 0.000 1.155 360 Y CA -1.568 56.577 58.100 0.075 0.000 1.046 360 Y CB 0.373 38.915 38.460 0.136 0.000 1.303 360 Y HN 0.265 nan 8.280 nan 0.000 0.460 361 D N 2.336 122.774 120.400 0.065 0.000 2.225 361 D HA 0.213 4.854 4.640 0.001 0.000 0.248 361 D C -0.460 175.845 176.300 0.007 0.000 1.096 361 D CA -0.090 53.881 54.000 -0.048 0.000 0.863 361 D CB 1.026 41.793 40.800 -0.055 0.000 1.156 361 D HN 0.701 nan 8.370 nan 0.000 0.450 362 N N 1.530 120.221 118.700 -0.015 0.000 2.530 362 N HA 0.365 5.106 4.740 0.001 0.000 0.283 362 N C -2.317 173.227 175.510 0.057 0.000 1.238 362 N CA -1.640 51.491 53.050 0.135 0.000 0.971 362 N CB -0.153 38.407 38.487 0.122 0.000 1.195 362 N HN -0.103 nan 8.380 nan 0.000 0.583 363 P HA -0.179 nan 4.420 nan 0.000 0.216 363 P C 1.371 178.697 177.300 0.045 0.000 1.150 363 P CA 1.683 64.828 63.100 0.074 0.000 0.837 363 P CB 0.185 31.947 31.700 0.103 0.000 0.786 364 Q N -0.225 119.595 119.800 0.034 0.000 2.084 364 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 364 Q C 1.815 177.820 176.000 0.009 0.000 0.978 364 Q CA 1.618 57.431 55.803 0.017 0.000 0.844 364 Q CB -0.483 28.258 28.738 0.004 0.000 0.898 364 Q HN 0.033 nan 8.270 nan 0.000 0.426 365 V N 0.870 120.781 119.914 -0.005 0.000 2.427 365 V HA -0.210 3.910 4.120 0.001 0.000 0.248 365 V C 2.331 178.427 176.094 0.004 0.000 1.051 365 V CA 1.542 63.833 62.300 -0.016 0.000 1.048 365 V CB -0.871 30.926 31.823 -0.043 0.000 0.666 365 V HN 0.519 nan 8.190 nan 0.000 0.456 366 A N 0.294 123.126 122.820 0.020 0.000 1.902 366 A HA -0.221 4.100 4.320 0.001 0.000 0.217 366 A C 2.115 179.738 177.584 0.064 0.000 1.181 366 A CA 1.905 53.977 52.037 0.060 0.000 0.623 366 A CB -0.607 18.437 19.000 0.074 0.000 0.818 366 A HN 0.577 nan 8.150 nan 0.000 0.443 367 N N 0.134 118.864 118.700 0.050 0.000 2.120 367 N HA -0.103 4.638 4.740 0.001 0.000 0.188 367 N C 1.740 177.278 175.510 0.046 0.000 1.024 367 N CA 1.457 54.535 53.050 0.047 0.000 0.852 367 N CB -0.426 38.085 38.487 0.039 0.000 1.003 367 N HN 0.507 nan 8.380 nan 0.000 0.424 368 L N 1.320 122.565 121.223 0.037 0.000 2.046 368 L HA -0.145 4.196 4.340 0.001 0.000 0.208 368 L C 2.218 179.124 176.870 0.059 0.000 1.077 368 L CA 1.250 56.116 54.840 0.043 0.000 0.747 368 L CB -0.271 41.801 42.059 0.021 0.000 0.896 368 L HN 0.103 nan 8.230 nan 0.000 0.432 369 K N -0.595 119.826 120.400 0.034 0.000 2.211 369 K HA -0.073 4.248 4.320 0.001 0.000 0.203 369 K C 2.237 178.894 176.600 0.095 0.000 1.050 369 K CA 1.176 57.494 56.287 0.052 0.000 0.945 369 K CB -0.028 32.476 32.500 0.005 0.000 0.732 369 K HN 0.192 nan 8.250 nan 0.000 0.451 370 S N 0.439 116.175 115.700 0.060 0.000 2.371 370 S HA -0.082 4.388 4.470 0.001 0.000 0.224 370 S C 2.106 176.714 174.600 0.013 0.000 1.029 370 S CA 1.253 59.463 58.200 0.018 0.000 0.978 370 S CB -0.311 62.903 63.200 0.024 0.000 0.833 370 S HN 0.554 nan 8.310 nan 0.000 0.466 371 G N 0.035 108.870 108.800 0.058 0.000 2.432 371 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 371 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 371 G C 1.251 176.220 174.900 0.115 0.000 1.135 371 G CA 0.710 45.852 45.100 0.071 0.000 0.767 371 G HN 0.527 nan 8.290 nan 0.000 0.550 372 Y N 1.117 121.416 120.300 -0.001 0.000 2.163 372 Y HA -0.006 4.545 4.550 0.001 0.000 0.288 372 Y C 2.585 178.478 175.900 -0.012 0.000 1.136 372 Y CA 1.114 59.216 58.100 0.003 0.000 1.147 372 Y CB -0.228 38.218 38.460 -0.022 0.000 0.987 372 Y HN 0.166 nan 8.280 nan 0.000 0.509 373 I N 0.297 120.876 120.570 0.015 0.000 2.151 373 I HA -0.383 3.787 4.170 0.001 0.000 0.243 373 I C 2.380 178.455 176.117 -0.069 0.000 1.080 373 I CA 1.802 63.047 61.300 -0.092 0.000 1.339 373 I CB -0.372 37.556 38.000 -0.120 0.000 1.039 373 I HN 0.200 nan 8.210 nan 0.000 0.409 374 K N 0.415 120.779 120.400 -0.060 0.000 2.057 374 K HA -0.149 4.171 4.320 0.001 0.000 0.206 374 K C 2.312 178.936 176.600 0.041 0.000 1.050 374 K CA 1.837 58.150 56.287 0.043 0.000 0.935 374 K CB -0.281 32.234 32.500 0.026 0.000 0.715 374 K HN 0.428 nan 8.250 nan 0.000 0.439 375 S N 1.072 116.767 115.700 -0.009 0.000 2.382 375 S HA -0.117 4.354 4.470 0.001 0.000 0.228 375 S C 1.819 176.377 174.600 -0.070 0.000 1.027 375 S CA 0.988 59.177 58.200 -0.018 0.000 0.991 375 S CB -0.203 63.001 63.200 0.008 0.000 0.823 375 S HN 0.082 nan 8.310 nan 0.000 0.469 376 L N 1.446 122.568 121.223 -0.168 0.000 2.567 376 L HA 0.414 4.755 4.340 0.001 0.000 0.225 376 L C 1.701 178.519 176.870 -0.087 0.000 1.119 376 L CA 0.832 55.564 54.840 -0.181 0.000 0.871 376 L CB -0.740 41.099 42.059 -0.366 0.000 1.036 376 L HN 0.594 nan 8.230 nan 0.000 0.459 377 G N 0.138 108.929 108.800 -0.016 0.000 2.225 377 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 377 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 377 G C 0.348 175.268 174.900 0.033 0.000 1.060 377 G CA 0.102 45.224 45.100 0.037 0.000 0.833 377 G HN 0.240 nan 8.290 nan 0.000 0.498 378 L N -0.818 120.429 121.223 0.040 0.000 2.474 378 L HA 0.427 4.768 4.340 0.001 0.000 0.259 378 L C 2.051 178.981 176.870 0.099 0.000 1.232 378 L CA 0.301 55.150 54.840 0.016 0.000 0.821 378 L CB 0.307 42.340 42.059 -0.043 0.000 1.108 378 L HN 0.209 nan 8.230 nan 0.000 0.495 379 G N -0.475 108.344 108.800 0.032 0.000 2.776 379 G HA2 0.370 4.331 3.960 0.001 0.000 0.209 379 G HA3 0.370 4.331 3.960 0.001 0.000 0.209 379 G C 0.589 175.510 174.900 0.034 0.000 1.145 379 G CA 0.690 45.794 45.100 0.007 0.000 0.791 379 G HN 1.008 nan 8.290 nan 0.000 0.530 380 G N -1.560 107.293 108.800 0.089 0.000 2.278 380 G HA2 0.524 4.484 3.960 0.001 0.000 0.265 380 G HA3 0.524 4.484 3.960 0.001 0.000 0.265 380 G C -1.009 173.820 174.900 -0.118 0.000 1.329 380 G CA -0.228 44.896 45.100 0.040 0.000 1.017 380 G HN 1.155 nan 8.290 nan 0.000 0.472 381 A N -0.468 122.222 122.820 -0.217 0.000 2.374 381 A HA 0.916 5.237 4.320 0.001 0.000 0.317 381 A C -0.230 177.008 177.584 -0.576 0.000 1.094 381 A CA -0.233 51.514 52.037 -0.483 0.000 0.765 381 A CB 1.899 20.483 19.000 -0.694 0.000 1.268 381 A HN 1.807 nan 8.150 nan 0.000 0.438 382 M N 2.197 121.412 119.600 -0.641 0.000 2.501 382 M HA 0.571 5.051 4.480 0.001 0.000 0.293 382 M C -2.346 173.758 176.300 -0.328 0.000 1.192 382 M CA -0.493 54.648 55.300 -0.265 0.000 0.886 382 M CB 1.688 34.335 32.600 0.077 0.000 1.710 382 M HN 0.797 nan 8.290 nan 0.000 0.457 383 W N 3.171 124.664 121.300 0.321 0.000 2.936 383 W HA 0.436 5.096 4.660 0.001 0.000 0.338 383 W C -1.357 175.432 176.519 0.450 0.000 1.121 383 W CA -0.660 56.882 57.345 0.329 0.000 1.209 383 W CB 1.667 31.236 29.460 0.182 0.000 1.420 383 W HN 0.706 nan 8.180 nan 0.000 0.516 384 W N 4.958 126.513 121.300 0.425 0.000 2.619 384 W HA 0.345 5.005 4.660 0.001 0.000 0.327 384 W C -1.384 175.278 176.519 0.238 0.000 1.027 384 W CA -0.585 56.917 57.345 0.261 0.000 1.233 384 W CB 1.676 31.153 29.460 0.029 0.000 1.370 384 W HN 0.556 nan 8.180 nan 0.000 0.453 385 D N 1.018 121.289 120.400 -0.215 0.000 2.477 385 D HA 0.310 4.950 4.640 0.001 0.000 0.234 385 D C 0.980 177.108 176.300 -0.287 0.000 1.048 385 D CA -0.419 53.228 54.000 -0.588 0.000 0.959 385 D CB 1.789 41.778 40.800 -1.352 0.000 1.408 385 D HN 0.098 nan 8.370 nan 0.000 0.496 386 S N 0.260 115.813 115.700 -0.245 0.000 2.440 386 S HA -0.270 4.200 4.470 0.001 0.000 0.240 386 S C 1.778 176.102 174.600 -0.460 0.000 1.014 386 S CA 1.351 59.463 58.200 -0.147 0.000 0.980 386 S CB -1.016 62.280 63.200 0.159 0.000 0.775 386 S HN 0.606 nan 8.310 nan 0.000 0.499 387 S N 1.593 116.813 115.700 -0.800 0.000 2.489 387 S HA 0.028 4.498 4.470 0.001 0.000 0.228 387 S C 1.574 175.918 174.600 -0.428 0.000 0.995 387 S CA 0.588 58.123 58.200 -1.109 0.000 0.934 387 S CB -0.604 62.079 63.200 -0.861 0.000 0.771 387 S HN 0.772 nan 8.310 nan 0.000 0.522 388 S N -0.044 115.541 115.700 -0.193 0.000 2.575 388 S HA 0.288 4.759 4.470 0.001 0.000 0.237 388 S C -0.190 174.476 174.600 0.110 0.000 0.975 388 S CA -0.598 57.618 58.200 0.027 0.000 0.960 388 S CB -0.188 63.102 63.200 0.150 0.000 0.822 388 S HN 0.388 nan 8.310 nan 0.000 0.472 389 D N 2.219 122.650 120.400 0.051 0.000 2.354 389 D HA 0.351 4.991 4.640 0.001 0.000 0.247 389 D C -0.039 176.329 176.300 0.113 0.000 1.138 389 D CA -0.238 53.854 54.000 0.153 0.000 0.958 389 D CB 0.911 41.707 40.800 -0.006 0.000 1.144 389 D HN 0.161 nan 8.370 nan 0.000 0.458 390 K N -0.228 120.270 120.400 0.164 0.000 2.098 390 K HA 0.406 4.727 4.320 0.001 0.000 0.244 390 K C 0.163 176.789 176.600 0.043 0.000 1.014 390 K CA -0.620 55.684 56.287 0.028 0.000 0.917 390 K CB 0.919 33.393 32.500 -0.044 0.000 1.072 390 K HN 0.568 nan 8.250 nan 0.000 0.477 391 T N -2.161 112.404 114.554 0.017 0.000 2.923 391 T HA 0.668 5.019 4.350 0.001 0.000 0.281 391 T C 0.648 175.359 174.700 0.019 0.000 0.995 391 T CA -0.156 61.955 62.100 0.018 0.000 0.985 391 T CB 1.409 70.285 68.868 0.014 0.000 1.114 391 T HN 0.838 nan 8.240 nan 0.000 0.548 392 G N 0.973 109.783 108.800 0.016 0.000 2.593 392 G HA2 -0.257 3.704 3.960 0.001 0.000 0.237 392 G HA3 -0.257 3.704 3.960 0.001 0.000 0.237 392 G C 0.971 175.885 174.900 0.025 0.000 1.312 392 G CA 0.830 45.940 45.100 0.016 0.000 0.896 392 G HN 1.912 nan 8.290 nan 0.000 0.574 393 S N -0.819 114.897 115.700 0.027 0.000 2.447 393 S HA -0.025 4.445 4.470 0.001 0.000 0.233 393 S C 1.374 176.008 174.600 0.056 0.000 1.006 393 S CA 1.975 60.195 58.200 0.034 0.000 0.957 393 S CB 0.035 63.252 63.200 0.029 0.000 0.773 393 S HN 0.573 nan 8.310 nan 0.000 0.507 394 D N 1.917 122.360 120.400 0.071 0.000 2.349 394 D HA 0.117 4.758 4.640 0.001 0.000 0.224 394 D C 0.596 177.019 176.300 0.205 0.000 1.029 394 D CA 0.268 54.347 54.000 0.132 0.000 0.879 394 D CB -0.048 40.816 40.800 0.108 0.000 0.906 394 D HN 0.464 nan 8.370 nan 0.000 0.528 395 S N 0.462 116.234 115.700 0.121 0.000 2.537 395 S HA 0.051 4.521 4.470 0.001 0.000 0.286 395 S C 1.527 176.146 174.600 0.033 0.000 1.299 395 S CA -0.477 57.780 58.200 0.095 0.000 1.067 395 S CB 0.506 63.711 63.200 0.008 0.000 0.864 395 S HN 0.113 nan 8.310 nan 0.000 0.494 396 L N 5.254 126.447 121.223 -0.050 0.000 2.109 396 L HA -0.035 4.305 4.340 0.001 0.000 0.207 396 L C 2.204 178.962 176.870 -0.186 0.000 1.086 396 L CA 0.916 55.679 54.840 -0.128 0.000 0.760 396 L CB -0.429 41.483 42.059 -0.245 0.000 0.910 396 L HN 0.732 nan 8.230 nan 0.000 0.437 397 I N -0.253 120.016 120.570 -0.502 0.000 2.179 397 I HA -0.273 3.897 4.170 0.001 0.000 0.242 397 I C 2.504 178.504 176.117 -0.195 0.000 1.088 397 I CA 1.575 62.425 61.300 -0.749 0.000 1.357 397 I CB -0.475 36.997 38.000 -0.879 0.000 1.051 397 I HN 0.254 nan 8.210 nan 0.000 0.409 398 T N -0.089 114.400 114.554 -0.108 0.000 2.746 398 T HA -0.159 4.191 4.350 0.001 0.000 0.267 398 T C 1.898 176.619 174.700 0.035 0.000 1.039 398 T CA 1.967 64.063 62.100 -0.007 0.000 1.142 398 T CB -0.387 68.479 68.868 -0.004 0.000 0.866 398 T HN 0.356 nan 8.240 nan 0.000 0.444 399 T N 1.913 116.489 114.554 0.036 0.000 2.684 399 T HA -0.096 4.255 4.350 0.001 0.000 0.267 399 T C 2.175 176.932 174.700 0.096 0.000 1.036 399 T CA 1.075 63.212 62.100 0.061 0.000 1.148 399 T CB -0.560 68.344 68.868 0.062 0.000 0.863 399 T HN 0.147 nan 8.240 nan 0.000 0.436 400 V N 1.022 121.032 119.914 0.159 0.000 2.270 400 V HA -0.138 3.983 4.120 0.001 0.000 0.245 400 V C 2.673 178.885 176.094 0.197 0.000 1.043 400 V CA 1.280 63.716 62.300 0.227 0.000 1.014 400 V CB -0.709 31.405 31.823 0.485 0.000 0.645 400 V HN 0.298 nan 8.190 nan 0.000 0.447 401 V N 0.807 120.863 119.914 0.237 0.000 2.332 401 V HA -0.281 3.840 4.120 0.001 0.000 0.248 401 V C 2.365 178.518 176.094 0.098 0.000 1.055 401 V CA 2.287 64.728 62.300 0.236 0.000 1.038 401 V CB -0.876 31.110 31.823 0.271 0.000 0.651 401 V HN 0.576 nan 8.190 nan 0.000 0.450 402 N N 0.531 119.270 118.700 0.065 0.000 2.120 402 N HA -0.104 4.637 4.740 0.001 0.000 0.188 402 N C 1.853 177.379 175.510 0.027 0.000 1.024 402 N CA 1.696 54.763 53.050 0.028 0.000 0.852 402 N CB -0.574 37.928 38.487 0.026 0.000 1.003 402 N HN 0.492 nan 8.380 nan 0.000 0.424 403 A N 0.803 123.646 122.820 0.040 0.000 2.015 403 A HA -0.001 4.320 4.320 0.001 0.000 0.219 403 A C 2.212 179.797 177.584 0.002 0.000 1.163 403 A CA 0.737 52.790 52.037 0.026 0.000 0.646 403 A CB -0.532 18.490 19.000 0.036 0.000 0.806 403 A HN 0.228 nan 8.150 nan 0.000 0.448 404 L N -1.872 119.344 121.223 -0.011 0.000 2.395 404 L HA 0.131 4.472 4.340 0.001 0.000 0.218 404 L C 1.665 178.539 176.870 0.007 0.000 1.130 404 L CA 0.777 55.565 54.840 -0.087 0.000 0.826 404 L CB -0.059 41.906 42.059 -0.156 0.000 0.941 404 L HN 0.595 nan 8.230 nan 0.000 0.451 405 G N -1.018 107.793 108.800 0.019 0.000 2.173 405 G HA2 0.088 4.049 3.960 0.001 0.000 0.142 405 G HA3 0.088 4.049 3.960 0.001 0.000 0.142 405 G C 0.487 175.373 174.900 -0.023 0.000 1.019 405 G CA -0.319 44.795 45.100 0.023 0.000 0.699 405 G HN 0.700 nan 8.290 nan 0.000 0.495 406 G N -1.333 107.430 108.800 -0.061 0.000 2.756 406 G HA2 0.263 4.224 3.960 0.001 0.000 0.678 406 G HA3 0.263 4.224 3.960 0.001 0.000 0.678 406 G C 1.047 175.706 174.900 -0.401 0.000 1.349 406 G CA 0.818 45.822 45.100 -0.160 0.000 0.847 406 G HN 1.823 nan 8.290 nan 0.000 0.548 407 T N -1.922 112.287 114.554 -0.575 0.000 2.897 407 T HA 0.058 4.409 4.350 0.001 0.000 0.271 407 T C 2.552 176.854 174.700 -0.664 0.000 1.084 407 T CA 2.014 63.445 62.100 -1.114 0.000 1.123 407 T CB -0.418 68.091 68.868 -0.598 0.000 0.865 407 T HN 1.995 nan 8.240 nan 0.000 0.496 408 G N 1.618 110.233 108.800 -0.307 0.000 2.448 408 G HA2 -0.079 3.882 3.960 0.001 0.000 0.219 408 G HA3 -0.079 3.882 3.960 0.001 0.000 0.219 408 G C 1.509 176.380 174.900 -0.048 0.000 1.127 408 G CA 0.948 45.970 45.100 -0.130 0.000 0.766 408 G HN 0.786 nan 8.290 nan 0.000 0.552 409 V N -2.978 116.921 119.914 -0.025 0.000 3.633 409 V HA 0.417 4.538 4.120 0.001 0.000 0.283 409 V C 0.523 176.800 176.094 0.306 0.000 1.305 409 V CA -1.047 61.339 62.300 0.143 0.000 1.153 409 V CB -1.000 30.983 31.823 0.267 0.000 0.950 409 V HN -0.033 nan 8.190 nan 0.000 0.432 410 F N 2.241 122.260 119.950 0.115 0.000 2.506 410 F HA 0.359 4.886 4.527 0.001 0.000 0.351 410 F C 1.011 176.842 175.800 0.051 0.000 1.136 410 F CA -1.352 56.712 58.000 0.106 0.000 1.298 410 F CB 0.374 39.426 39.000 0.087 0.000 1.145 410 F HN 0.309 nan 8.300 nan 0.000 0.593 411 E N 2.171 122.499 120.200 0.214 0.000 2.413 411 E HA -0.004 4.347 4.350 0.001 0.000 0.263 411 E C -0.939 175.729 176.600 0.113 0.000 1.015 411 E CA -0.377 56.084 56.400 0.102 0.000 0.916 411 E CB 0.508 30.244 29.700 0.059 0.000 0.947 411 E HN 0.382 nan 8.360 nan 0.000 0.440 412 Q N 2.379 122.227 119.800 0.080 0.000 2.333 412 Q HA 0.318 4.658 4.340 0.001 0.000 0.268 412 Q C -1.236 174.792 176.000 0.047 0.000 1.007 412 Q CA -0.558 55.285 55.803 0.067 0.000 0.810 412 Q CB 1.865 30.637 28.738 0.057 0.000 1.264 412 Q HN 0.551 nan 8.270 nan 0.000 0.452 413 S N 1.915 117.637 115.700 0.037 0.000 2.605 413 S HA 0.282 4.752 4.470 0.001 0.000 0.279 413 S C -0.601 174.010 174.600 0.017 0.000 1.166 413 S CA -0.944 57.278 58.200 0.036 0.000 0.975 413 S CB 1.473 64.715 63.200 0.070 0.000 1.111 413 S HN 0.348 nan 8.310 nan 0.000 0.465 414 Q N 3.015 122.822 119.800 0.011 0.000 2.330 414 Q HA 0.169 4.510 4.340 0.001 0.000 0.279 414 Q C 0.487 176.491 176.000 0.007 0.000 1.024 414 Q CA 0.204 56.008 55.803 0.002 0.000 0.900 414 Q CB 0.461 29.197 28.738 -0.004 0.000 1.221 414 Q HN 0.903 nan 8.270 nan 0.000 0.396 415 N N 0.825 119.529 118.700 0.007 0.000 2.322 415 N HA 0.110 4.851 4.740 0.001 0.000 0.270 415 N C -0.541 175.004 175.510 0.058 0.000 1.286 415 N CA -0.429 52.647 53.050 0.043 0.000 0.948 415 N CB 0.503 39.008 38.487 0.030 0.000 1.164 415 N HN 0.388 nan 8.380 nan 0.000 0.551 416 E N -1.154 119.133 120.200 0.146 0.000 2.171 416 E HA 0.359 4.709 4.350 0.001 0.000 0.271 416 E C -0.493 176.246 176.600 0.232 0.000 0.916 416 E CA -0.400 56.088 56.400 0.147 0.000 0.774 416 E CB 0.847 30.684 29.700 0.228 0.000 1.128 416 E HN 0.646 nan 8.360 nan 0.000 0.403 417 L N 2.333 123.643 121.223 0.145 0.000 2.672 417 L HA 0.353 4.694 4.340 0.001 0.000 0.236 417 L C 0.097 177.174 176.870 0.346 0.000 1.092 417 L CA -0.079 54.916 54.840 0.258 0.000 0.887 417 L CB 0.488 42.604 42.059 0.096 0.000 1.168 417 L HN 0.503 nan 8.230 nan 0.000 0.502 418 D N -0.264 120.164 120.400 0.047 0.000 2.317 418 D HA 0.196 4.837 4.640 0.001 0.000 0.234 418 D C -1.151 174.959 176.300 -0.316 0.000 1.112 418 D CA -0.142 53.847 54.000 -0.019 0.000 0.840 418 D CB 0.551 41.330 40.800 -0.035 0.000 1.078 418 D HN -0.068 nan 8.370 nan 0.000 0.486 419 Y N 4.961 125.336 120.300 0.125 0.000 2.748 419 Y HA 0.260 4.810 4.550 0.001 0.000 0.359 419 Y C -1.506 174.438 175.900 0.072 0.000 1.030 419 Y CA -1.744 56.431 58.100 0.124 0.000 1.169 419 Y CB 1.520 40.018 38.460 0.064 0.000 1.127 419 Y HN 0.415 nan 8.280 nan 0.000 0.644 420 P HA -0.158 nan 4.420 nan 0.000 0.221 420 P C 0.805 178.148 177.300 0.071 0.000 1.145 420 P CA 1.413 64.552 63.100 0.064 0.000 0.795 420 P CB 0.384 32.096 31.700 0.020 0.000 0.775 421 V N -3.945 116.041 119.914 0.119 0.000 3.085 421 V HA 0.306 4.427 4.120 0.001 0.000 0.345 421 V C 0.774 176.907 176.094 0.064 0.000 1.397 421 V CA -0.603 61.752 62.300 0.091 0.000 1.165 421 V CB -0.608 31.290 31.823 0.124 0.000 1.153 421 V HN -0.018 nan 8.190 nan 0.000 0.495 422 S N 1.723 117.466 115.700 0.070 0.000 2.549 422 S HA 0.132 4.602 4.470 0.001 0.000 0.283 422 S C 1.358 175.895 174.600 -0.105 0.000 1.320 422 S CA 0.407 58.607 58.200 -0.001 0.000 1.058 422 S CB 1.234 64.453 63.200 0.030 0.000 0.882 422 S HN 0.818 nan 8.310 nan 0.000 0.498 423 Q N 3.308 122.948 119.800 -0.266 0.000 2.436 423 Q HA -0.026 4.314 4.340 0.001 0.000 0.209 423 Q C -0.704 175.022 176.000 -0.457 0.000 0.965 423 Q CA 1.013 56.585 55.803 -0.385 0.000 0.910 423 Q CB -0.267 28.154 28.738 -0.527 0.000 0.980 423 Q HN 0.738 nan 8.270 nan 0.000 0.491 424 Y N 2.307 122.553 120.300 -0.090 0.000 2.383 424 Y HA 0.146 4.696 4.550 0.001 0.000 0.344 424 Y C 0.645 176.472 175.900 -0.122 0.000 0.986 424 Y CA -1.162 56.865 58.100 -0.121 0.000 1.175 424 Y CB 0.891 39.237 38.460 -0.191 0.000 1.152 424 Y HN 0.045 nan 8.280 nan 0.000 0.511 425 D N 1.800 122.221 120.400 0.036 0.000 2.123 425 D HA -0.219 4.422 4.640 0.001 0.000 0.196 425 D C 1.596 177.874 176.300 -0.037 0.000 0.992 425 D CA 1.741 55.740 54.000 -0.002 0.000 0.833 425 D CB -0.004 40.803 40.800 0.012 0.000 0.954 425 D HN 0.651 nan 8.370 nan 0.000 0.455 426 N N 1.610 120.270 118.700 -0.068 0.000 2.120 426 N HA -0.163 4.577 4.740 0.001 0.000 0.188 426 N C 2.095 177.476 175.510 -0.215 0.000 1.024 426 N CA 0.691 53.659 53.050 -0.138 0.000 0.852 426 N CB -0.988 37.374 38.487 -0.208 0.000 1.003 426 N HN 0.278 nan 8.380 nan 0.000 0.424 427 L N 0.284 121.347 121.223 -0.267 0.000 2.072 427 L HA 0.068 4.408 4.340 0.001 0.000 0.205 427 L C 2.903 179.596 176.870 -0.294 0.000 1.079 427 L CA 0.829 55.393 54.840 -0.460 0.000 0.752 427 L CB -0.240 41.537 42.059 -0.470 0.000 0.906 427 L HN 0.091 nan 8.230 nan 0.000 0.436 428 R N 0.082 120.511 120.500 -0.117 0.000 2.127 428 R HA -0.178 4.163 4.340 0.001 0.000 0.238 428 R C 1.099 177.389 176.300 -0.017 0.000 1.134 428 R CA 1.959 58.045 56.100 -0.022 0.000 0.975 428 R CB -0.311 29.987 30.300 -0.003 0.000 0.865 428 R HN 0.534 nan 8.270 nan 0.000 0.447 429 N N -0.896 117.775 118.700 -0.048 0.000 2.322 429 N HA 0.102 4.843 4.740 0.001 0.000 0.216 429 N C 0.105 175.610 175.510 -0.008 0.000 1.144 429 N CA 0.311 53.349 53.050 -0.020 0.000 0.830 429 N CB 1.034 39.509 38.487 -0.020 0.000 1.034 429 N HN 0.404 nan 8.380 nan 0.000 0.484 430 G N 1.326 110.117 108.800 -0.015 0.000 2.148 430 G HA2 -0.345 3.615 3.960 0.001 0.000 0.254 430 G HA3 -0.345 3.615 3.960 0.001 0.000 0.254 430 G C 0.396 175.356 174.900 0.101 0.000 0.981 430 G CA 0.214 45.373 45.100 0.099 0.000 0.670 430 G HN 0.354 nan 8.290 nan 0.000 0.528 431 M N -0.593 118.959 119.600 -0.079 0.000 2.573 431 M HA -0.138 4.343 4.480 0.001 0.000 0.184 431 M C 0.547 176.848 176.300 0.002 0.000 0.953 431 M CA 0.462 55.722 55.300 -0.066 0.000 0.592 431 M CB -1.109 31.487 32.600 -0.007 0.000 1.151 431 M HN 0.542 nan 8.290 nan 0.000 0.850 432 Q N 0.984 120.777 119.800 -0.012 0.000 2.443 432 Q HA 0.845 5.185 4.340 0.001 0.000 0.232 432 Q C 0.888 176.879 176.000 -0.015 0.000 1.026 432 Q CA 0.998 56.798 55.803 -0.004 0.000 0.924 432 Q CB 0.581 29.318 28.738 -0.003 0.000 1.256 432 Q HN 0.782 nan 8.270 nan 0.000 0.519 433 T N 0.000 114.546 114.554 -0.014 0.000 3.816 433 T HA 0.000 4.351 4.350 0.001 0.000 0.228 433 T CA 0.000 nan 62.100 nan 0.000 1.349 433 T CB 0.000 nan 68.868 nan 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658