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 2p0w_1_A DATA FIRST_RESID 23 DATA SEQUENCE AEYKCNTNTA IELKLVRFPE DLENDIRTFF PEYTHQLFGD DETAFGYKGL DATA SEQUENCE KILLYYIAGS LSTMFRVEYA SKVDENFDCV EADDVEGKIR QIIPPGFCTN DATA SEQUENCE TNDFLSLLEK EVDFKPFGTL LHTYSVLSPT GGENFTFQIY KADMTCRGFR DATA SEQUENCE EYHERLQTFL MWFIETASFI DVDDERWHYF LVFEKYNKDG ATLFATVGYM DATA SEQUENCE TVYNYYVYPD KTRPRVSQML ILTPFQGQGH GAQLLETVHR YYTEFPTVLD DATA SEQUENCE ITAEDPSKSY VKLRDFVLVK LCQDLPCFSR EKLMQGFNED MAIEAQQKFK DATA SEQUENCE INKQHARRVY EILRLLVTD 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.676 177.584 0.154 0.000 1.274 23 A CA 0.000 52.148 52.037 0.185 0.000 0.836 23 A CB 0.000 19.067 19.000 0.112 0.000 0.831 24 E N -0.574 119.713 120.200 0.144 0.000 2.515 24 E HA -0.090 4.260 4.350 0.000 0.000 0.201 24 E C 0.023 176.511 176.600 -0.188 0.000 1.071 24 E CA 0.959 57.344 56.400 -0.025 0.000 0.880 24 E CB -0.262 29.386 29.700 -0.087 0.000 0.828 24 E HN 0.779 nan 8.360 nan 0.000 0.540 25 Y N 0.211 120.504 120.300 -0.013 0.000 2.607 25 Y HA 0.252 4.802 4.550 0.000 0.000 0.266 25 Y C 0.334 176.195 175.900 -0.066 0.000 1.178 25 Y CA -0.166 57.867 58.100 -0.112 0.000 1.226 25 Y CB 0.537 38.842 38.460 -0.259 0.000 1.144 25 Y HN -0.243 nan 8.280 nan 0.000 0.528 26 K N 0.562 121.064 120.400 0.170 0.000 2.244 26 K HA 0.598 4.918 4.320 0.000 0.000 0.260 26 K C -1.454 175.191 176.600 0.073 0.000 0.951 26 K CA -0.484 55.921 56.287 0.196 0.000 0.826 26 K CB 1.406 34.038 32.500 0.219 0.000 1.108 26 K HN 0.158 nan 8.250 nan 0.000 0.433 27 C N 3.840 123.170 119.300 0.050 0.000 2.482 27 C HA 0.372 4.832 4.460 0.000 0.000 0.317 27 C C -0.728 174.231 174.990 -0.051 0.000 1.197 27 C CA -0.998 58.008 59.018 -0.021 0.000 1.432 27 C CB 0.850 28.560 27.740 -0.049 0.000 2.062 27 C HN 0.962 nan 8.230 nan 0.000 0.471 28 N N 2.317 120.980 118.700 -0.061 0.000 2.438 28 N HA 0.065 4.805 4.740 0.000 0.000 0.267 28 N C 1.322 176.750 175.510 -0.138 0.000 1.222 28 N CA 0.755 53.760 53.050 -0.075 0.000 0.930 28 N CB 1.194 39.643 38.487 -0.063 0.000 1.083 28 N HN 0.815 nan 8.380 nan 0.000 0.476 29 T N 0.730 115.166 114.554 -0.196 0.000 2.995 29 T HA -0.039 4.311 4.350 0.000 0.000 0.269 29 T C 1.187 175.759 174.700 -0.213 0.000 1.091 29 T CA 0.659 62.561 62.100 -0.330 0.000 1.128 29 T CB -0.143 68.310 68.868 -0.691 0.000 0.891 29 T HN 0.376 nan 8.240 nan 0.000 0.492 30 N N 1.862 120.495 118.700 -0.111 0.000 2.289 30 N HA -0.048 4.692 4.740 0.000 0.000 0.184 30 N C 1.992 177.479 175.510 -0.039 0.000 1.016 30 N CA 1.781 54.789 53.050 -0.070 0.000 0.872 30 N CB -0.425 38.040 38.487 -0.037 0.000 0.973 30 N HN 0.798 nan 8.380 nan 0.000 0.433 31 T N -4.030 110.478 114.554 -0.077 0.000 2.990 31 T HA 0.404 4.754 4.350 0.000 0.000 0.250 31 T C 1.769 176.483 174.700 0.024 0.000 1.041 31 T CA 0.271 62.317 62.100 -0.090 0.000 1.010 31 T CB 0.045 68.782 68.868 -0.218 0.000 1.003 31 T HN 0.080 nan 8.240 nan 0.000 0.499 32 A N 1.545 124.326 122.820 -0.064 0.000 1.968 32 A HA 0.378 4.698 4.320 0.000 0.000 0.217 32 A C 1.132 178.650 177.584 -0.111 0.000 1.169 32 A CA 0.274 52.254 52.037 -0.094 0.000 0.638 32 A CB -0.600 18.292 19.000 -0.180 0.000 0.812 32 A HN 0.619 nan 8.150 nan 0.000 0.446 33 I N 1.528 121.995 120.570 -0.172 0.000 2.379 33 I HA 0.097 4.267 4.170 0.000 0.000 0.290 33 I C -0.483 175.471 176.117 -0.272 0.000 1.063 33 I CA 0.082 61.201 61.300 -0.302 0.000 1.351 33 I CB 0.694 38.342 38.000 -0.587 0.000 1.410 33 I HN 0.290 nan 8.210 nan 0.000 0.505 34 E N 7.772 127.802 120.200 -0.283 0.000 2.113 34 E HA 0.491 4.841 4.350 0.000 0.000 0.273 34 E C -1.035 175.377 176.600 -0.315 0.000 0.924 34 E CA -0.578 55.601 56.400 -0.368 0.000 0.764 34 E CB 1.870 31.478 29.700 -0.153 0.000 1.104 34 E HN 0.477 nan 8.360 nan 0.000 0.406 35 L N 3.249 124.143 121.223 -0.549 0.000 2.317 35 L HA 0.522 4.862 4.340 0.000 0.000 0.281 35 L C -0.043 176.501 176.870 -0.542 0.000 1.024 35 L CA -0.668 53.868 54.840 -0.508 0.000 0.810 35 L CB 1.181 42.701 42.059 -0.898 0.000 1.240 35 L HN 0.286 nan 8.230 nan 0.000 0.427 36 K N 3.839 124.176 120.400 -0.105 0.000 2.426 36 K HA 0.652 4.972 4.320 0.000 0.000 0.251 36 K C -1.450 175.343 176.600 0.322 0.000 0.941 36 K CA -0.744 55.533 56.287 -0.017 0.000 0.808 36 K CB 2.904 35.188 32.500 -0.361 0.000 1.265 36 K HN 0.395 nan 8.250 nan 0.000 0.432 37 L N 2.476 123.931 121.223 0.386 0.000 2.287 37 L HA 0.451 4.791 4.340 0.000 0.000 0.287 37 L C -0.783 176.224 176.870 0.228 0.000 1.022 37 L CA -1.063 53.995 54.840 0.364 0.000 0.814 37 L CB 1.596 43.857 42.059 0.336 0.000 1.217 37 L HN 0.230 nan 8.230 nan 0.000 0.420 38 V N 4.485 124.546 119.914 0.246 0.000 2.409 38 V HA 0.387 4.507 4.120 0.000 0.000 0.291 38 V C 0.602 176.743 176.094 0.078 0.000 1.020 38 V CA -0.416 61.990 62.300 0.178 0.000 0.848 38 V CB 1.533 33.545 31.823 0.315 0.000 0.990 38 V HN 0.746 nan 8.190 nan 0.000 0.430 39 R N 2.778 123.279 120.500 0.003 0.000 2.167 39 R HA 0.339 4.679 4.340 0.000 0.000 0.201 39 R C -0.397 175.690 176.300 -0.355 0.000 1.024 39 R CA 0.660 56.638 56.100 -0.204 0.000 1.053 39 R CB 0.426 30.456 30.300 -0.449 0.000 0.987 39 R HN 0.501 nan 8.270 nan 0.000 0.493 40 F N 0.014 119.985 119.950 0.035 0.000 2.546 40 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 40 F C -1.671 174.156 175.800 0.046 0.000 1.076 40 F CA -2.873 55.154 58.000 0.046 0.000 0.928 40 F CB 1.763 40.785 39.000 0.036 0.000 1.189 40 F HN -0.299 nan 8.300 nan 0.000 0.465 41 P HA -0.225 nan 4.420 nan 0.000 0.217 41 P C 1.317 178.703 177.300 0.142 0.000 1.151 41 P CA 1.645 64.839 63.100 0.156 0.000 0.849 41 P CB 0.069 31.845 31.700 0.127 0.000 0.787 42 E N -0.526 119.760 120.200 0.143 0.000 2.338 42 E HA -0.192 4.158 4.350 0.000 0.000 0.197 42 E C 0.907 177.545 176.600 0.064 0.000 1.007 42 E CA 1.065 57.515 56.400 0.083 0.000 0.849 42 E CB -1.033 28.695 29.700 0.046 0.000 0.774 42 E HN 0.260 nan 8.360 nan 0.000 0.506 43 D N 1.462 121.919 120.400 0.095 0.000 2.218 43 D HA -0.084 4.556 4.640 0.000 0.000 0.204 43 D C 2.093 178.376 176.300 -0.028 0.000 0.976 43 D CA 0.569 54.598 54.000 0.048 0.000 0.853 43 D CB -0.181 40.671 40.800 0.087 0.000 0.939 43 D HN 0.270 nan 8.370 nan 0.000 0.481 44 L N 0.095 121.315 121.223 -0.005 0.000 2.191 44 L HA -0.139 4.201 4.340 0.000 0.000 0.212 44 L C 1.599 178.437 176.870 -0.054 0.000 1.103 44 L CA 1.188 55.986 54.840 -0.069 0.000 0.769 44 L CB -0.068 42.024 42.059 0.056 0.000 0.908 44 L HN -0.062 nan 8.230 nan 0.000 0.438 45 E N -1.263 118.931 120.200 -0.011 0.000 2.526 45 E HA 0.031 4.381 4.350 0.000 0.000 0.208 45 E C 0.077 176.674 176.600 -0.006 0.000 0.997 45 E CA -0.245 56.155 56.400 -0.001 0.000 0.961 45 E CB 0.384 30.094 29.700 0.017 0.000 1.030 45 E HN 0.125 nan 8.360 nan 0.000 0.483 46 N N 1.211 119.901 118.700 -0.016 0.000 2.437 46 N HA 0.002 4.742 4.740 0.000 0.000 0.243 46 N C -0.071 175.430 175.510 -0.014 0.000 1.041 46 N CA 0.066 53.110 53.050 -0.010 0.000 0.940 46 N CB 0.886 39.368 38.487 -0.008 0.000 1.133 46 N HN -0.110 nan 8.380 nan 0.000 0.506 47 D N 3.256 123.659 120.400 0.005 0.000 2.218 47 D HA -0.104 4.536 4.640 0.000 0.000 0.204 47 D C 1.576 177.901 176.300 0.041 0.000 0.976 47 D CA 0.733 54.749 54.000 0.027 0.000 0.853 47 D CB 0.247 41.076 40.800 0.049 0.000 0.939 47 D HN 0.546 nan 8.370 nan 0.000 0.481 48 I N 0.936 121.522 120.570 0.027 0.000 2.335 48 I HA -0.223 3.947 4.170 0.000 0.000 0.251 48 I C 2.183 178.315 176.117 0.024 0.000 1.129 48 I CA 1.010 62.326 61.300 0.026 0.000 1.402 48 I CB -0.127 37.875 38.000 0.004 0.000 1.069 48 I HN -0.113 nan 8.210 nan 0.000 0.424 49 R N -0.068 120.437 120.500 0.009 0.000 2.235 49 R HA 0.034 4.374 4.340 0.000 0.000 0.213 49 R C 1.011 177.351 176.300 0.066 0.000 1.059 49 R CA 0.503 56.614 56.100 0.020 0.000 0.997 49 R CB -1.192 29.102 30.300 -0.010 0.000 0.884 49 R HN 0.415 nan 8.270 nan 0.000 0.462 50 T N 0.561 115.117 114.554 0.003 0.000 2.856 50 T HA 0.418 4.768 4.350 0.000 0.000 0.292 50 T C -0.130 174.519 174.700 -0.086 0.000 0.980 50 T CA -0.688 61.334 62.100 -0.129 0.000 1.091 50 T CB 0.364 69.069 68.868 -0.272 0.000 0.936 50 T HN 0.125 nan 8.240 nan 0.000 0.503 51 F N 2.155 121.881 119.950 -0.374 0.000 2.631 51 F HA 0.886 5.413 4.527 0.000 0.000 0.328 51 F C -1.582 173.914 175.800 -0.507 0.000 1.067 51 F CA -1.814 56.027 58.000 -0.265 0.000 0.969 51 F CB 1.241 40.255 39.000 0.025 0.000 1.332 51 F HN 0.434 nan 8.300 nan 0.000 0.490 52 F N -0.349 119.774 119.950 0.288 0.000 2.576 52 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 52 F C -2.530 173.365 175.800 0.159 0.000 1.078 52 F CA -2.647 55.398 58.000 0.076 0.000 0.921 52 F CB 1.777 40.789 39.000 0.021 0.000 1.232 52 F HN 0.182 nan 8.300 nan 0.000 0.459 53 P HA 0.049 nan 4.420 nan 0.000 0.267 53 P C 0.199 177.492 177.300 -0.012 0.000 1.200 53 P CA 0.175 63.122 63.100 -0.254 0.000 0.772 53 P CB 0.796 32.298 31.700 -0.331 0.000 0.855 54 E N 0.704 120.876 120.200 -0.046 0.000 2.318 54 E HA 0.010 4.360 4.350 0.000 0.000 0.193 54 E C -0.157 176.209 176.600 -0.390 0.000 0.998 54 E CA 1.032 57.362 56.400 -0.117 0.000 0.859 54 E CB 0.064 29.738 29.700 -0.042 0.000 0.812 54 E HN 0.529 nan 8.360 nan 0.000 0.492 55 Y N -0.470 119.921 120.300 0.151 0.000 2.406 55 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 55 Y C 0.791 176.877 175.900 0.311 0.000 0.975 55 Y CA -0.640 57.621 58.100 0.269 0.000 1.056 55 Y CB 2.107 40.763 38.460 0.326 0.000 1.210 55 Y HN -0.177 nan 8.280 nan 0.000 0.448 56 T N -3.993 110.838 114.554 0.461 0.000 3.209 56 T HA -0.008 4.341 4.350 0.000 0.000 0.295 56 T C 0.983 175.889 174.700 0.343 0.000 0.977 56 T CA -0.028 62.348 62.100 0.459 0.000 0.922 56 T CB -0.411 68.703 68.868 0.409 0.000 1.152 56 T HN 0.832 nan 8.240 nan 0.000 0.527 57 H N 1.327 120.549 119.070 0.253 0.000 2.491 57 H HA 0.066 4.622 4.556 -0.000 0.000 0.290 57 H C 1.407 176.784 175.328 0.082 0.000 1.050 57 H CA 0.954 57.103 56.048 0.169 0.000 1.309 57 H CB -0.165 29.686 29.762 0.149 0.000 1.392 57 H HN 0.448 nan 8.280 nan 0.000 0.554 58 Q N 0.220 119.695 119.800 -0.541 0.000 2.378 58 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 58 Q C 2.002 177.835 176.000 -0.279 0.000 0.954 58 Q CA 0.439 55.991 55.803 -0.418 0.000 0.901 58 Q CB 0.564 28.992 28.738 -0.518 0.000 0.981 58 Q HN 0.504 nan 8.270 nan 0.000 0.483 59 L N -2.112 118.964 121.223 -0.244 0.000 2.547 59 L HA 0.140 4.480 4.340 0.000 0.000 0.218 59 L C 0.681 177.212 176.870 -0.564 0.000 1.048 59 L CA 0.275 54.840 54.840 -0.458 0.000 0.859 59 L CB 0.426 42.104 42.059 -0.635 0.000 1.128 59 L HN 0.097 nan 8.230 nan 0.000 0.483 60 F N 0.436 120.415 119.950 0.050 0.000 2.698 60 F HA 0.490 5.017 4.527 -0.000 0.000 0.304 60 F C 1.179 177.028 175.800 0.080 0.000 1.108 60 F CA -0.145 57.898 58.000 0.072 0.000 1.263 60 F CB 0.239 39.290 39.000 0.085 0.000 1.013 60 F HN 0.054 nan 8.300 nan 0.000 0.532 61 G N 0.473 109.375 108.800 0.170 0.000 2.828 61 G HA2 -0.256 3.704 3.960 0.000 0.000 0.463 61 G HA3 -0.256 3.704 3.960 0.000 0.000 0.463 61 G C 0.401 175.418 174.900 0.195 0.000 1.394 61 G CA -0.258 44.931 45.100 0.148 0.000 0.862 61 G HN 0.132 nan 8.290 nan 0.000 0.540 62 D N 0.164 120.653 120.400 0.149 0.000 2.158 62 D HA -0.083 4.557 4.640 0.000 0.000 0.197 62 D C 1.983 178.353 176.300 0.117 0.000 0.995 62 D CA 1.955 56.033 54.000 0.130 0.000 0.846 62 D CB -0.219 40.627 40.800 0.076 0.000 0.941 62 D HN 0.604 nan 8.370 nan 0.000 0.456 63 D N 0.451 120.916 120.400 0.108 0.000 2.347 63 D HA -0.032 4.608 4.640 0.000 0.000 0.215 63 D C 0.037 176.401 176.300 0.105 0.000 0.976 63 D CA 0.160 54.213 54.000 0.089 0.000 0.884 63 D CB -0.179 40.668 40.800 0.077 0.000 0.915 63 D HN 0.221 nan 8.370 nan 0.000 0.526 64 E N 0.315 120.611 120.200 0.159 0.000 2.228 64 E HA -0.176 4.174 4.350 0.000 0.000 0.213 64 E C -0.648 176.007 176.600 0.092 0.000 1.282 64 E CA 0.636 57.140 56.400 0.173 0.000 0.707 64 E CB -1.779 28.008 29.700 0.145 0.000 1.150 64 E HN 0.472 nan 8.360 nan 0.000 0.362 65 T N -2.832 111.797 114.554 0.126 0.000 2.907 65 T HA 0.798 5.148 4.350 0.000 0.000 0.292 65 T C -0.333 174.434 174.700 0.111 0.000 1.043 65 T CA -0.459 61.684 62.100 0.072 0.000 1.003 65 T CB 2.379 71.306 68.868 0.100 0.000 1.084 65 T HN 0.360 nan 8.240 nan 0.000 0.483 66 A N 1.786 124.629 122.820 0.038 0.000 2.355 66 A HA 0.767 5.087 4.320 0.000 0.000 0.317 66 A C -1.231 176.505 177.584 0.254 0.000 1.094 66 A CA -0.821 51.304 52.037 0.148 0.000 0.764 66 A CB 0.969 19.935 19.000 -0.057 0.000 1.230 66 A HN 0.871 nan 8.150 nan 0.000 0.448 67 F N 2.030 122.081 119.950 0.168 0.000 2.443 67 F HA 0.596 5.123 4.527 -0.000 0.000 0.335 67 F C 0.984 176.822 175.800 0.062 0.000 1.104 67 F CA 0.660 58.731 58.000 0.118 0.000 1.013 67 F CB 1.815 40.858 39.000 0.072 0.000 1.136 67 F HN 1.140 nan 8.300 nan 0.000 0.470 68 G N 3.432 111.527 108.800 -1.174 0.000 2.227 68 G HA2 -0.171 3.789 3.960 0.000 0.000 0.168 68 G HA3 -0.171 3.789 3.960 0.000 0.000 0.168 68 G C -1.002 173.367 174.900 -0.886 0.000 1.006 68 G CA -0.316 44.035 45.100 -1.248 0.000 0.684 68 G HN 0.638 nan 8.290 nan 0.000 0.489 69 Y N 0.201 120.356 120.300 -0.242 0.000 2.425 69 Y HA 0.714 5.264 4.550 0.000 0.000 0.344 69 Y C 0.154 175.897 175.900 -0.262 0.000 0.969 69 Y CA -1.195 56.785 58.100 -0.200 0.000 1.052 69 Y CB 2.066 40.372 38.460 -0.256 0.000 1.215 69 Y HN 0.103 nan 8.280 nan 0.000 0.451 70 K N 1.083 121.326 120.400 -0.262 0.000 2.159 70 K HA 0.639 4.959 4.320 0.000 0.000 0.266 70 K C 0.494 177.013 176.600 -0.134 0.000 0.975 70 K CA 0.101 56.102 56.287 -0.477 0.000 0.865 70 K CB 1.208 33.140 32.500 -0.946 0.000 1.087 70 K HN 0.878 nan 8.250 nan 0.000 0.446 71 G N 3.484 112.212 108.800 -0.120 0.000 2.272 71 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 71 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 71 G C -0.512 174.382 174.900 -0.008 0.000 1.067 71 G CA 0.250 45.319 45.100 -0.052 0.000 0.902 71 G HN 0.567 nan 8.290 nan 0.000 0.500 72 L N 0.122 121.332 121.223 -0.021 0.000 2.455 72 L HA 0.584 4.924 4.340 0.000 0.000 0.272 72 L C 0.418 177.238 176.870 -0.083 0.000 1.174 72 L CA 0.269 55.081 54.840 -0.046 0.000 0.869 72 L CB 0.385 42.382 42.059 -0.104 0.000 1.130 72 L HN 0.276 nan 8.230 nan 0.000 0.474 73 K N 6.820 127.160 120.400 -0.101 0.000 2.507 73 K HA 0.492 4.812 4.320 0.000 0.000 0.252 73 K C -1.212 175.287 176.600 -0.168 0.000 0.943 73 K CA -0.424 55.790 56.287 -0.121 0.000 0.808 73 K CB 1.705 34.139 32.500 -0.109 0.000 1.142 73 K HN 0.479 nan 8.250 nan 0.000 0.426 74 I N 4.822 125.291 120.570 -0.168 0.000 2.337 74 I HA 0.211 4.381 4.170 0.000 0.000 0.285 74 I C -0.447 175.557 176.117 -0.188 0.000 1.041 74 I CA -0.629 60.584 61.300 -0.145 0.000 1.199 74 I CB 0.550 38.491 38.000 -0.098 0.000 1.370 74 I HN 0.359 nan 8.210 nan 0.000 0.470 75 L N 7.366 128.420 121.223 -0.281 0.000 2.260 75 L HA 0.450 4.790 4.340 0.000 0.000 0.289 75 L C -0.408 176.218 176.870 -0.408 0.000 1.057 75 L CA -0.317 54.223 54.840 -0.500 0.000 0.811 75 L CB 0.656 42.197 42.059 -0.864 0.000 1.184 75 L HN 0.504 nan 8.230 nan 0.000 0.429 76 L N 4.852 125.886 121.223 -0.314 0.000 2.366 76 L HA 0.418 4.758 4.340 0.000 0.000 0.266 76 L C -1.018 175.781 176.870 -0.118 0.000 1.010 76 L CA -0.512 54.181 54.840 -0.245 0.000 0.879 76 L CB 0.776 42.773 42.059 -0.104 0.000 1.228 76 L HN 0.409 nan 8.230 nan 0.000 0.439 77 Y N 1.758 121.775 120.300 -0.472 0.000 2.360 77 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 77 Y C -0.445 175.220 175.900 -0.391 0.000 1.039 77 Y CA -1.491 56.371 58.100 -0.396 0.000 1.109 77 Y CB 1.213 39.266 38.460 -0.678 0.000 1.201 77 Y HN 0.257 nan 8.280 nan 0.000 0.458 78 Y N 2.298 122.842 120.300 0.407 0.000 2.391 78 Y HA 0.467 5.017 4.550 0.000 0.000 0.341 78 Y C 0.120 176.315 175.900 0.492 0.000 0.965 78 Y CA -0.997 57.390 58.100 0.479 0.000 1.067 78 Y CB 1.477 40.203 38.460 0.443 0.000 1.199 78 Y HN 0.382 nan 8.280 nan 0.000 0.450 79 I N 2.873 123.741 120.570 0.498 0.000 2.648 79 I HA -0.027 4.143 4.170 0.000 0.000 0.284 79 I C 1.290 177.531 176.117 0.206 0.000 1.153 79 I CA 0.238 61.655 61.300 0.195 0.000 1.426 79 I CB 1.136 39.110 38.000 -0.043 0.000 1.381 79 I HN 0.950 nan 8.210 nan 0.000 0.571 80 A N 5.601 128.519 122.820 0.163 0.000 1.908 80 A HA -0.117 4.203 4.320 0.000 0.000 0.218 80 A C 2.026 179.708 177.584 0.163 0.000 1.181 80 A CA 2.115 54.261 52.037 0.183 0.000 0.627 80 A CB -0.891 18.182 19.000 0.122 0.000 0.818 80 A HN 0.949 nan 8.150 nan 0.000 0.445 81 G N -0.746 108.083 108.800 0.047 0.000 2.664 81 G HA2 0.035 3.995 3.960 0.000 0.000 0.216 81 G HA3 0.035 3.995 3.960 0.000 0.000 0.216 81 G C 1.867 176.232 174.900 -0.892 0.000 1.243 81 G CA 1.233 46.181 45.100 -0.254 0.000 0.859 81 G HN 0.860 nan 8.290 nan 0.000 0.574 82 S N 0.700 115.700 115.700 -1.166 0.000 2.440 82 S HA -0.060 4.410 4.470 0.000 0.000 0.238 82 S C 1.488 176.130 174.600 0.070 0.000 1.010 82 S CA 1.159 59.016 58.200 -0.571 0.000 0.972 82 S CB -0.479 62.646 63.200 -0.126 0.000 0.774 82 S HN 0.734 nan 8.310 nan 0.000 0.501 83 L N 0.365 121.657 121.223 0.115 0.000 4.001 83 L HA -0.182 4.158 4.340 0.000 0.000 0.413 83 L C 0.142 177.243 176.870 0.386 0.000 1.185 83 L CA 0.073 55.117 54.840 0.340 0.000 0.963 83 L CB -2.959 39.251 42.059 0.253 0.000 1.976 83 L HN 0.226 nan 8.230 nan 0.000 0.939 84 S N -0.053 115.797 115.700 0.251 0.000 2.558 84 S HA 0.235 4.705 4.470 0.000 0.000 0.293 84 S C 0.741 175.529 174.600 0.313 0.000 1.292 84 S CA 0.330 58.667 58.200 0.229 0.000 1.063 84 S CB 0.789 64.071 63.200 0.138 0.000 0.831 84 S HN 0.280 nan 8.310 nan 0.000 0.499 85 T N 4.135 118.837 114.554 0.246 0.000 2.829 85 T HA 0.439 4.789 4.350 0.000 0.000 0.280 85 T C -0.320 174.471 174.700 0.152 0.000 0.999 85 T CA -0.500 61.636 62.100 0.059 0.000 0.983 85 T CB 1.141 69.974 68.868 -0.059 0.000 0.968 85 T HN 0.552 nan 8.240 nan 0.000 0.446 86 M N 4.345 123.895 119.600 -0.082 0.000 2.205 86 M HA 0.587 5.067 4.480 0.000 0.000 0.344 86 M C -1.820 174.335 176.300 -0.242 0.000 1.085 86 M CA -0.868 54.340 55.300 -0.154 0.000 1.001 86 M CB 0.726 33.026 32.600 -0.500 0.000 1.626 86 M HN 0.623 nan 8.290 nan 0.000 0.442 87 F N 5.970 125.719 119.950 -0.335 0.000 2.477 87 F HA 0.625 5.152 4.527 -0.000 0.000 0.335 87 F C -1.378 174.202 175.800 -0.367 0.000 1.130 87 F CA -0.661 57.027 58.000 -0.519 0.000 0.948 87 F CB 1.006 39.445 39.000 -0.935 0.000 1.154 87 F HN 0.572 nan 8.300 nan 0.000 0.439 88 R N 4.718 124.718 120.500 -0.833 0.000 2.621 88 R HA 0.661 5.001 4.340 0.000 0.000 0.284 88 R C -1.785 174.064 176.300 -0.751 0.000 0.998 88 R CA -1.144 54.484 56.100 -0.786 0.000 0.895 88 R CB 2.639 32.641 30.300 -0.498 0.000 1.195 88 R HN 0.438 nan 8.270 nan 0.000 0.450 89 V N 2.872 122.394 119.914 -0.653 0.000 2.370 89 V HA 0.318 4.438 4.120 0.000 0.000 0.283 89 V C -0.134 175.785 176.094 -0.292 0.000 1.023 89 V CA -0.503 61.570 62.300 -0.379 0.000 0.857 89 V CB 1.503 33.160 31.823 -0.277 0.000 0.985 89 V HN 0.737 nan 8.190 nan 0.000 0.443 90 E N 3.940 123.991 120.200 -0.250 0.000 2.281 90 E HA 0.813 5.163 4.350 0.000 0.000 0.262 90 E C -1.690 174.830 176.600 -0.133 0.000 0.933 90 E CA -0.716 55.511 56.400 -0.288 0.000 0.809 90 E CB 2.763 32.317 29.700 -0.243 0.000 1.242 90 E HN 0.720 nan 8.360 nan 0.000 0.418 91 Y N -2.579 117.667 120.300 -0.090 0.000 2.620 91 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 91 Y C -0.054 175.837 175.900 -0.015 0.000 1.173 91 Y CA -0.900 57.175 58.100 -0.042 0.000 1.076 91 Y CB 0.329 38.818 38.460 0.049 0.000 1.336 91 Y HN 0.459 nan 8.280 nan 0.000 0.459 92 A N 1.806 124.731 122.820 0.174 0.000 1.854 92 A HA 0.348 4.668 4.320 0.000 0.000 0.214 92 A C 0.758 178.463 177.584 0.201 0.000 1.192 92 A CA 1.829 53.926 52.037 0.099 0.000 0.611 92 A CB -0.896 18.116 19.000 0.020 0.000 0.832 92 A HN 1.270 nan 8.150 nan 0.000 0.442 93 S N -1.872 113.991 115.700 0.271 0.000 2.705 93 S HA 0.663 5.133 4.470 0.000 0.000 0.280 93 S C -0.847 173.905 174.600 0.253 0.000 1.174 93 S CA -0.428 57.958 58.200 0.309 0.000 0.823 93 S CB 1.647 65.000 63.200 0.255 0.000 1.162 93 S HN 0.740 nan 8.310 nan 0.000 0.487 94 K N -0.992 119.487 120.400 0.131 0.000 2.555 94 K HA 0.722 5.042 4.320 0.000 0.000 0.279 94 K C -0.584 175.898 176.600 -0.197 0.000 0.986 94 K CA -1.170 55.019 56.287 -0.163 0.000 0.880 94 K CB 1.268 33.392 32.500 -0.627 0.000 1.474 94 K HN 0.817 nan 8.250 nan 0.000 0.433 95 V N -1.087 118.591 119.914 -0.394 0.000 2.963 95 V HA 0.263 4.383 4.120 0.000 0.000 0.306 95 V C -0.398 175.571 176.094 -0.208 0.000 1.077 95 V CA -0.036 62.046 62.300 -0.363 0.000 1.124 95 V CB 0.907 32.492 31.823 -0.397 0.000 0.987 95 V HN 0.883 nan 8.190 nan 0.000 0.487 96 D N 1.748 122.076 120.400 -0.120 0.000 2.481 96 D HA 0.224 4.864 4.640 0.000 0.000 0.246 96 D C 0.638 176.896 176.300 -0.070 0.000 1.109 96 D CA -0.418 53.544 54.000 -0.063 0.000 0.845 96 D CB 1.902 42.719 40.800 0.029 0.000 1.160 96 D HN 0.834 nan 8.370 nan 0.000 0.534 97 E N 2.751 122.901 120.200 -0.085 0.000 2.267 97 E HA -0.177 4.173 4.350 0.000 0.000 0.197 97 E C 0.942 177.472 176.600 -0.117 0.000 0.998 97 E CA 0.751 57.104 56.400 -0.077 0.000 0.830 97 E CB 0.277 29.939 29.700 -0.063 0.000 0.751 97 E HN 0.478 nan 8.360 nan 0.000 0.491 98 N N -0.733 117.844 118.700 -0.204 0.000 2.216 98 N HA -0.105 4.635 4.740 0.000 0.000 0.183 98 N C 1.045 176.294 175.510 -0.437 0.000 1.017 98 N CA 0.957 53.778 53.050 -0.383 0.000 0.861 98 N CB 0.035 38.169 38.487 -0.587 0.000 0.986 98 N HN 0.181 nan 8.380 nan 0.000 0.428 99 F N 0.574 120.496 119.950 -0.046 0.000 2.694 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 99 F C 1.650 177.414 175.800 -0.059 0.000 1.121 99 F CA 0.046 58.017 58.000 -0.049 0.000 1.352 99 F CB 0.296 39.265 39.000 -0.052 0.000 1.107 99 F HN -0.147 nan 8.300 nan 0.000 0.597 100 D N -1.567 118.881 120.400 0.080 0.000 2.423 100 D HA 0.067 4.707 4.640 0.000 0.000 0.212 100 D C 0.866 177.172 176.300 0.010 0.000 1.060 100 D CA 0.821 54.831 54.000 0.016 0.000 0.872 100 D CB 0.324 41.093 40.800 -0.052 0.000 1.012 100 D HN 0.174 nan 8.370 nan 0.000 0.503 101 C N 0.915 120.211 119.300 -0.006 0.000 4.417 101 C HA -0.121 4.339 4.460 0.000 0.000 0.284 101 C C 0.290 175.279 174.990 -0.001 0.000 1.379 101 C CA -0.214 58.797 59.018 -0.013 0.000 1.918 101 C CB -2.790 24.947 27.740 -0.006 0.000 1.280 101 C HN 0.277 nan 8.230 nan 0.000 0.783 102 V N -0.307 119.614 119.914 0.011 0.000 3.087 102 V HA 0.675 4.795 4.120 0.000 0.000 0.306 102 V C -0.615 175.499 176.094 0.034 0.000 1.187 102 V CA -0.366 61.963 62.300 0.049 0.000 0.999 102 V CB 2.166 34.063 31.823 0.124 0.000 1.049 102 V HN 0.344 nan 8.190 nan 0.000 0.431 103 E N 2.827 123.055 120.200 0.047 0.000 2.231 103 E HA 0.720 5.070 4.350 0.000 0.000 0.277 103 E C -0.143 176.462 176.600 0.009 0.000 0.999 103 E CA -0.348 56.054 56.400 0.003 0.000 0.827 103 E CB 1.873 31.579 29.700 0.010 0.000 1.101 103 E HN 1.003 nan 8.360 nan 0.000 0.393 104 A N 3.821 126.550 122.820 -0.152 0.000 2.425 104 A HA 0.078 4.398 4.320 0.000 0.000 0.242 104 A C -0.253 177.330 177.584 -0.001 0.000 1.077 104 A CA -0.333 51.531 52.037 -0.289 0.000 0.781 104 A CB 0.217 18.732 19.000 -0.809 0.000 1.020 104 A HN 0.691 nan 8.150 nan 0.000 0.494 105 D N 0.569 121.055 120.400 0.142 0.000 2.449 105 D HA 0.111 4.751 4.640 0.000 0.000 0.236 105 D C -0.140 176.339 176.300 0.298 0.000 1.149 105 D CA 0.619 54.779 54.000 0.267 0.000 0.878 105 D CB 0.595 41.612 40.800 0.362 0.000 1.198 105 D HN 0.495 nan 8.370 nan 0.000 0.446 106 D N 2.066 122.596 120.400 0.217 0.000 2.619 106 D HA 0.027 4.667 4.640 0.000 0.000 0.224 106 D C 0.931 177.354 176.300 0.204 0.000 1.133 106 D CA -0.203 53.911 54.000 0.189 0.000 1.017 106 D CB -0.072 40.801 40.800 0.122 0.000 1.077 106 D HN -0.006 nan 8.370 nan 0.000 0.503 107 V N 1.992 122.059 119.914 0.256 0.000 2.332 107 V HA -0.226 3.894 4.120 0.000 0.000 0.248 107 V C 2.353 178.601 176.094 0.257 0.000 1.055 107 V CA 1.852 64.322 62.300 0.284 0.000 1.038 107 V CB -0.405 31.480 31.823 0.103 0.000 0.651 107 V HN 0.528 nan 8.190 nan 0.000 0.450 108 E N 0.124 120.459 120.200 0.225 0.000 2.058 108 E HA -0.209 4.141 4.350 0.000 0.000 0.194 108 E C 2.283 179.020 176.600 0.228 0.000 0.997 108 E CA 1.520 58.103 56.400 0.304 0.000 0.801 108 E CB -0.524 29.302 29.700 0.210 0.000 0.746 108 E HN 0.585 nan 8.360 nan 0.000 0.450 109 G N 0.957 109.848 108.800 0.151 0.000 2.418 109 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 109 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 109 G C 1.453 176.368 174.900 0.026 0.000 1.158 109 G CA 0.952 46.106 45.100 0.090 0.000 0.771 109 G HN 0.188 nan 8.290 nan 0.000 0.545 110 K N -0.060 120.342 120.400 0.004 0.000 2.032 110 K HA -0.047 4.273 4.320 0.000 0.000 0.209 110 K C 2.421 178.950 176.600 -0.118 0.000 1.048 110 K CA 1.108 57.326 56.287 -0.116 0.000 0.927 110 K CB -0.257 32.075 32.500 -0.281 0.000 0.712 110 K HN 0.211 nan 8.250 nan 0.000 0.441 111 I N 1.212 121.740 120.570 -0.069 0.000 2.226 111 I HA -0.235 3.935 4.170 0.000 0.000 0.245 111 I C 2.182 178.122 176.117 -0.295 0.000 1.100 111 I CA 1.431 62.599 61.300 -0.219 0.000 1.374 111 I CB -0.937 36.749 38.000 -0.523 0.000 1.057 111 I HN 0.196 nan 8.210 nan 0.000 0.413 112 R N 0.520 120.900 120.500 -0.201 0.000 2.193 112 R HA -0.163 4.177 4.340 0.000 0.000 0.229 112 R C 2.144 178.423 176.300 -0.035 0.000 1.110 112 R CA 0.771 56.824 56.100 -0.078 0.000 0.988 112 R CB -0.183 30.173 30.300 0.093 0.000 0.871 112 R HN 0.563 nan 8.270 nan 0.000 0.458 113 Q N 0.246 120.011 119.800 -0.059 0.000 2.226 113 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 113 Q C 1.811 177.794 176.000 -0.027 0.000 0.975 113 Q CA 1.299 57.072 55.803 -0.049 0.000 0.866 113 Q CB 0.062 28.745 28.738 -0.091 0.000 0.915 113 Q HN 0.546 nan 8.270 nan 0.000 0.440 114 I N -2.879 117.657 120.570 -0.057 0.000 4.240 114 I HA 0.290 4.460 4.170 0.000 0.000 0.331 114 I C 0.361 176.475 176.117 -0.005 0.000 1.381 114 I CA -0.541 60.783 61.300 0.039 0.000 1.136 114 I CB 0.522 38.469 38.000 -0.087 0.000 1.137 114 I HN -0.085 nan 8.210 nan 0.000 0.411 115 I N 0.127 120.648 120.570 -0.082 0.000 2.562 115 I HA 0.724 4.894 4.170 0.000 0.000 0.301 115 I C -2.582 173.536 176.117 0.002 0.000 1.003 115 I CA -2.230 59.021 61.300 -0.081 0.000 1.127 115 I CB 1.705 39.608 38.000 -0.162 0.000 1.304 115 I HN -0.196 nan 8.210 nan 0.000 0.446 116 P HA 0.345 nan 4.420 nan 0.000 0.274 116 P C -2.630 174.762 177.300 0.152 0.000 1.246 116 P CA -1.097 62.030 63.100 0.044 0.000 0.795 116 P CB -0.129 31.568 31.700 -0.005 0.000 1.006 117 P HA 0.135 nan 4.420 nan 0.000 0.272 117 P C 0.750 178.017 177.300 -0.056 0.000 1.240 117 P CA 0.460 63.575 63.100 0.025 0.000 0.791 117 P CB 0.055 31.742 31.700 -0.022 0.000 0.978 118 G N -0.256 108.370 108.800 -0.290 0.000 2.176 118 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 118 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 118 G C 0.042 174.840 174.900 -0.170 0.000 0.986 118 G CA -0.089 44.880 45.100 -0.218 0.000 0.643 118 G HN 0.582 nan 8.290 nan 0.000 0.522 119 F N 1.432 121.413 119.950 0.052 0.000 2.545 119 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 119 F C 1.371 177.209 175.800 0.063 0.000 1.163 119 F CA -1.423 56.614 58.000 0.062 0.000 1.331 119 F CB -0.410 38.631 39.000 0.069 0.000 1.138 119 F HN 0.512 nan 8.300 nan 0.000 0.602 120 C N 0.866 120.332 119.300 0.276 0.000 2.396 120 C HA 0.735 5.195 4.460 0.000 0.000 0.359 120 C C 1.196 176.338 174.990 0.254 0.000 1.307 120 C CA 0.183 59.317 59.018 0.193 0.000 2.392 120 C CB 0.855 28.700 27.740 0.174 0.000 2.245 120 C HN 1.097 nan 8.230 nan 0.000 0.615 121 T N -2.364 112.269 114.554 0.132 0.000 3.170 121 T HA 0.324 4.674 4.350 0.000 0.000 0.288 121 T C -0.341 174.335 174.700 -0.040 0.000 0.992 121 T CA -0.089 62.045 62.100 0.057 0.000 0.909 121 T CB -1.161 67.750 68.868 0.071 0.000 1.133 121 T HN 1.088 nan 8.240 nan 0.000 0.530 122 N N -0.964 117.732 118.700 -0.007 0.000 2.598 122 N HA 0.325 5.065 4.740 0.000 0.000 0.263 122 N C 0.664 176.202 175.510 0.047 0.000 1.254 122 N CA -0.299 52.740 53.050 -0.018 0.000 0.863 122 N CB 0.931 39.415 38.487 -0.005 0.000 1.586 122 N HN -0.055 nan 8.380 nan 0.000 0.491 123 T N -2.281 112.301 114.554 0.047 0.000 2.951 123 T HA -0.078 4.272 4.350 0.000 0.000 0.268 123 T C 0.980 175.793 174.700 0.187 0.000 1.073 123 T CA 1.247 63.435 62.100 0.146 0.000 1.134 123 T CB -0.732 68.214 68.868 0.131 0.000 0.884 123 T HN 0.571 nan 8.240 nan 0.000 0.479 124 N N 1.467 120.234 118.700 0.111 0.000 2.043 124 N HA -0.148 4.592 4.740 0.000 0.000 0.193 124 N C 1.458 177.032 175.510 0.107 0.000 1.037 124 N CA 1.611 54.717 53.050 0.094 0.000 0.851 124 N CB -0.201 38.320 38.487 0.056 0.000 1.027 124 N HN 0.410 nan 8.380 nan 0.000 0.422 125 D N 0.354 120.822 120.400 0.114 0.000 2.144 125 D HA -0.124 4.516 4.640 0.000 0.000 0.200 125 D C 1.598 177.993 176.300 0.159 0.000 0.978 125 D CA 0.574 54.641 54.000 0.111 0.000 0.833 125 D CB -0.385 40.473 40.800 0.097 0.000 0.961 125 D HN 0.186 nan 8.370 nan 0.000 0.470 126 F N 1.346 121.324 119.950 0.047 0.000 2.102 126 F HA -0.106 4.421 4.527 0.000 0.000 0.298 126 F C 2.117 177.953 175.800 0.061 0.000 1.105 126 F CA 1.068 59.106 58.000 0.063 0.000 1.239 126 F CB -0.301 38.748 39.000 0.082 0.000 0.991 126 F HN -0.121 nan 8.300 nan 0.000 0.474 127 L N -0.685 120.606 121.223 0.113 0.000 2.083 127 L HA -0.233 4.107 4.340 0.000 0.000 0.209 127 L C 2.475 179.324 176.870 -0.034 0.000 1.083 127 L CA 1.403 56.247 54.840 0.006 0.000 0.752 127 L CB -0.818 41.296 42.059 0.091 0.000 0.899 127 L HN 0.094 nan 8.230 nan 0.000 0.433 128 S N 0.082 115.782 115.700 0.001 0.000 2.368 128 S HA -0.137 4.333 4.470 0.000 0.000 0.225 128 S C 1.957 176.536 174.600 -0.036 0.000 1.030 128 S CA 1.104 59.300 58.200 -0.006 0.000 0.999 128 S CB -0.282 62.928 63.200 0.016 0.000 0.844 128 S HN 0.311 nan 8.310 nan 0.000 0.459 129 L N 0.700 121.886 121.223 -0.062 0.000 2.083 129 L HA -0.096 4.244 4.340 0.000 0.000 0.209 129 L C 2.391 179.182 176.870 -0.132 0.000 1.083 129 L CA 0.729 55.518 54.840 -0.085 0.000 0.752 129 L CB -0.558 41.447 42.059 -0.090 0.000 0.899 129 L HN 0.278 nan 8.230 nan 0.000 0.433 130 L N 0.320 121.409 121.223 -0.224 0.000 2.081 130 L HA -0.242 4.098 4.340 0.000 0.000 0.212 130 L C 2.396 179.207 176.870 -0.098 0.000 1.080 130 L CA 1.749 56.471 54.840 -0.196 0.000 0.754 130 L CB -0.527 41.393 42.059 -0.232 0.000 0.893 130 L HN 0.252 nan 8.230 nan 0.000 0.433 131 E N -0.583 119.577 120.200 -0.066 0.000 2.118 131 E HA -0.243 4.107 4.350 0.000 0.000 0.195 131 E C 1.409 177.991 176.600 -0.031 0.000 0.992 131 E CA 1.374 57.752 56.400 -0.036 0.000 0.804 131 E CB -0.119 29.570 29.700 -0.019 0.000 0.741 131 E HN 0.526 nan 8.360 nan 0.000 0.458 132 K N 0.433 120.816 120.400 -0.028 0.000 2.397 132 K HA 0.022 4.342 4.320 0.000 0.000 0.202 132 K C 1.246 177.847 176.600 0.002 0.000 1.022 132 K CA -0.010 56.270 56.287 -0.012 0.000 1.141 132 K CB 0.538 33.036 32.500 -0.004 0.000 0.857 132 K HN -0.060 nan 8.250 nan 0.000 0.514 133 E N 1.544 121.740 120.200 -0.006 0.000 2.265 133 E HA -0.140 4.210 4.350 0.000 0.000 0.196 133 E C 1.589 178.227 176.600 0.063 0.000 0.996 133 E CA 0.635 57.056 56.400 0.034 0.000 0.832 133 E CB -0.196 29.508 29.700 0.007 0.000 0.756 133 E HN 0.061 nan 8.360 nan 0.000 0.491 134 V N 0.742 120.656 119.914 0.001 0.000 2.568 134 V HA -0.233 3.887 4.120 0.000 0.000 0.253 134 V C 0.962 177.054 176.094 -0.004 0.000 1.072 134 V CA 2.374 64.659 62.300 -0.026 0.000 1.084 134 V CB -0.402 31.385 31.823 -0.061 0.000 0.676 134 V HN 0.269 nan 8.190 nan 0.000 0.469 135 D N -0.682 119.724 120.400 0.010 0.000 2.269 135 D HA -0.053 4.587 4.640 0.000 0.000 0.208 135 D C 0.729 177.003 176.300 -0.044 0.000 0.963 135 D CA 0.364 54.352 54.000 -0.020 0.000 0.864 135 D CB -0.253 40.544 40.800 -0.006 0.000 0.936 135 D HN 0.541 nan 8.370 nan 0.000 0.505 136 F N 2.294 122.186 119.950 -0.097 0.000 2.543 136 F HA 0.119 4.646 4.527 0.000 0.000 0.375 136 F C 0.369 176.001 175.800 -0.279 0.000 1.075 136 F CA -0.069 57.833 58.000 -0.162 0.000 1.225 136 F CB 0.358 39.317 39.000 -0.067 0.000 1.099 136 F HN -0.411 nan 8.300 nan 0.000 0.561 137 K N 7.551 127.029 120.400 -1.537 0.000 2.385 137 K HA 0.459 4.779 4.320 0.000 0.000 0.248 137 K C -2.755 172.420 176.600 -2.374 0.000 0.955 137 K CA -2.074 53.221 56.287 -1.654 0.000 0.816 137 K CB 1.498 33.375 32.500 -1.037 0.000 1.250 137 K HN 0.326 nan 8.250 nan 0.000 0.434 138 P HA 0.200 nan 4.420 nan 0.000 0.271 138 P C -0.712 175.620 177.300 -1.614 0.000 1.218 138 P CA -0.129 61.578 63.100 -2.322 0.000 0.780 138 P CB 0.267 30.378 31.700 -2.649 0.000 0.901 139 F N 0.907 120.366 119.950 -0.818 0.000 2.385 139 F HA 0.583 5.110 4.527 0.000 0.000 0.336 139 F C 1.630 177.214 175.800 -0.360 0.000 1.100 139 F CA 0.889 58.589 58.000 -0.500 0.000 1.116 139 F CB 0.737 39.521 39.000 -0.359 0.000 1.166 139 F HN 0.734 nan 8.300 nan 0.000 0.511 140 G N 1.369 110.128 108.800 -0.068 0.000 2.545 140 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 140 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 140 G C -0.889 174.104 174.900 0.155 0.000 1.314 140 G CA -0.805 44.300 45.100 0.008 0.000 0.906 140 G HN 0.696 nan 8.290 nan 0.000 0.563 141 T N 1.124 115.764 114.554 0.142 0.000 2.767 141 T HA 0.513 4.863 4.350 0.000 0.000 0.284 141 T C 0.321 175.021 174.700 -0.001 0.000 0.973 141 T CA -0.150 62.008 62.100 0.096 0.000 0.996 141 T CB 1.512 70.404 68.868 0.041 0.000 0.927 141 T HN 1.015 nan 8.240 nan 0.000 0.456 142 L N 4.898 126.001 121.223 -0.200 0.000 2.477 142 L HA 0.218 4.558 4.340 0.000 0.000 0.272 142 L C 0.481 177.226 176.870 -0.209 0.000 1.157 142 L CA 0.488 54.967 54.840 -0.602 0.000 0.889 142 L CB -0.143 41.612 42.059 -0.507 0.000 1.158 142 L HN 0.731 nan 8.230 nan 0.000 0.473 143 L N 3.841 124.985 121.223 -0.133 0.000 2.500 143 L HA 0.278 4.618 4.340 0.000 0.000 0.219 143 L C -0.262 176.721 176.870 0.188 0.000 1.057 143 L CA -0.160 54.732 54.840 0.087 0.000 0.854 143 L CB 0.012 42.175 42.059 0.174 0.000 1.078 143 L HN 0.731 nan 8.230 nan 0.000 0.480 144 H N -0.927 118.163 119.070 0.034 0.000 3.112 144 H HA 0.384 4.940 4.556 -0.000 0.000 0.347 144 H C -1.456 173.975 175.328 0.172 0.000 1.188 144 H CA -0.682 55.442 56.048 0.126 0.000 1.240 144 H CB 1.628 31.500 29.762 0.183 0.000 1.920 144 H HN -0.223 nan 8.280 nan 0.000 0.535 145 T N 4.984 119.389 114.554 -0.248 0.000 2.863 145 T HA 0.555 4.905 4.350 0.000 0.000 0.285 145 T C -1.388 173.176 174.700 -0.227 0.000 1.009 145 T CA -0.595 61.399 62.100 -0.176 0.000 0.989 145 T CB 0.684 69.518 68.868 -0.057 0.000 1.004 145 T HN 0.506 nan 8.240 nan 0.000 0.455 146 Y N -1.128 119.098 120.300 -0.124 0.000 2.597 146 Y HA 0.826 5.376 4.550 -0.000 0.000 0.340 146 Y C -0.840 175.186 175.900 0.210 0.000 1.097 146 Y CA -1.171 56.933 58.100 0.006 0.000 1.037 146 Y CB 1.172 39.654 38.460 0.035 0.000 1.305 146 Y HN 0.483 nan 8.280 nan 0.000 0.463 147 S N 0.999 116.889 115.700 0.317 0.000 2.526 147 S HA 0.619 5.089 4.470 0.000 0.000 0.293 147 S C -1.330 173.492 174.600 0.371 0.000 1.092 147 S CA -0.893 57.478 58.200 0.285 0.000 0.980 147 S CB 1.975 65.256 63.200 0.134 0.000 1.048 147 S HN 0.570 nan 8.310 nan 0.000 0.483 148 V N 3.999 124.179 119.914 0.443 0.000 2.304 148 V HA 0.325 4.445 4.120 0.000 0.000 0.269 148 V C -0.344 175.895 176.094 0.242 0.000 1.036 148 V CA -0.393 62.133 62.300 0.376 0.000 0.840 148 V CB 0.080 32.212 31.823 0.514 0.000 1.036 148 V HN 0.679 nan 8.190 nan 0.000 0.466 149 L N 3.548 124.861 121.223 0.150 0.000 2.326 149 L HA 0.421 4.761 4.340 0.000 0.000 0.278 149 L C 0.850 177.754 176.870 0.056 0.000 1.092 149 L CA 0.058 54.939 54.840 0.067 0.000 0.810 149 L CB 1.599 43.691 42.059 0.055 0.000 1.153 149 L HN 0.622 nan 8.230 nan 0.000 0.439 150 S N 3.756 119.461 115.700 0.008 0.000 2.531 150 S HA 0.230 4.700 4.470 0.000 0.000 0.279 150 S C -1.091 173.524 174.600 0.024 0.000 1.305 150 S CA -1.109 57.102 58.200 0.019 0.000 1.058 150 S CB 0.784 63.973 63.200 -0.018 0.000 0.899 150 S HN 0.518 nan 8.310 nan 0.000 0.493 151 P HA 0.093 nan 4.420 nan 0.000 0.241 151 P C 0.615 177.928 177.300 0.021 0.000 1.191 151 P CA 0.569 63.687 63.100 0.029 0.000 0.771 151 P CB 0.132 31.853 31.700 0.035 0.000 0.929 152 T N -2.046 112.519 114.554 0.018 0.000 3.170 152 T HA 0.434 4.784 4.350 0.000 0.000 0.288 152 T C 1.051 175.755 174.700 0.007 0.000 0.992 152 T CA 0.470 62.579 62.100 0.015 0.000 0.909 152 T CB -0.786 68.095 68.868 0.021 0.000 1.133 152 T HN 0.184 nan 8.240 nan 0.000 0.530 153 G N 0.401 109.201 108.800 -0.001 0.000 2.143 153 G HA2 -0.106 3.854 3.960 0.000 0.000 0.248 153 G HA3 -0.106 3.854 3.960 0.000 0.000 0.248 153 G C 0.546 175.435 174.900 -0.018 0.000 0.991 153 G CA 0.097 45.191 45.100 -0.010 0.000 0.689 153 G HN 0.989 nan 8.290 nan 0.000 0.522 154 G N -1.013 107.775 108.800 -0.021 0.000 2.606 154 G HA2 0.600 4.560 3.960 0.000 0.000 0.262 154 G HA3 0.600 4.560 3.960 0.000 0.000 0.262 154 G C -0.058 174.787 174.900 -0.092 0.000 1.394 154 G CA -0.365 44.716 45.100 -0.032 0.000 1.044 154 G HN 0.394 nan 8.290 nan 0.000 0.553 155 E N -0.067 120.050 120.200 -0.137 0.000 2.414 155 E HA 0.047 4.397 4.350 0.000 0.000 0.263 155 E C -0.356 175.902 176.600 -0.569 0.000 1.000 155 E CA 0.396 56.588 56.400 -0.348 0.000 0.914 155 E CB 0.375 29.837 29.700 -0.396 0.000 0.948 155 E HN 0.377 nan 8.360 nan 0.000 0.444 156 N N 1.829 120.178 118.700 -0.584 0.000 2.466 156 N HA 0.436 5.176 4.740 0.000 0.000 0.294 156 N C -1.287 173.738 175.510 -0.808 0.000 1.129 156 N CA -0.512 52.232 53.050 -0.511 0.000 0.931 156 N CB 0.936 39.298 38.487 -0.207 0.000 1.193 156 N HN 0.188 nan 8.380 nan 0.000 0.500 157 F N -0.269 119.727 119.950 0.077 0.000 2.532 157 F HA 0.527 5.054 4.527 0.000 0.000 0.321 157 F C 0.079 175.779 175.800 -0.166 0.000 1.089 157 F CA -0.701 57.276 58.000 -0.038 0.000 0.926 157 F CB 2.151 41.237 39.000 0.143 0.000 1.168 157 F HN 0.201 nan 8.300 nan 0.000 0.459 158 T N 3.095 117.425 114.554 -0.373 0.000 2.848 158 T HA 0.713 5.063 4.350 0.000 0.000 0.285 158 T C -1.274 172.958 174.700 -0.780 0.000 0.995 158 T CA -0.573 61.304 62.100 -0.373 0.000 0.970 158 T CB 0.837 69.593 68.868 -0.186 0.000 0.976 158 T HN 0.250 nan 8.240 nan 0.000 0.441 159 F N 1.204 120.972 119.950 -0.305 0.000 2.588 159 F HA 0.624 5.151 4.527 -0.000 0.000 0.314 159 F C 0.242 175.834 175.800 -0.347 0.000 1.069 159 F CA -0.974 56.775 58.000 -0.419 0.000 0.931 159 F CB 2.178 40.647 39.000 -0.886 0.000 1.260 159 F HN 0.307 nan 8.300 nan 0.000 0.465 160 Q N 2.122 122.027 119.800 0.176 0.000 2.379 160 Q HA 0.677 5.017 4.340 0.000 0.000 0.278 160 Q C -1.521 174.738 176.000 0.432 0.000 1.068 160 Q CA -0.847 55.113 55.803 0.261 0.000 0.816 160 Q CB 3.669 32.634 28.738 0.378 0.000 1.387 160 Q HN 0.543 nan 8.270 nan 0.000 0.413 161 I N 1.770 122.538 120.570 0.330 0.000 2.433 161 I HA 0.442 4.612 4.170 0.000 0.000 0.292 161 I C -1.231 174.992 176.117 0.175 0.000 1.001 161 I CA -0.724 60.809 61.300 0.387 0.000 1.119 161 I CB 1.095 39.340 38.000 0.408 0.000 1.289 161 I HN 0.525 nan 8.210 nan 0.000 0.438 162 Y N 4.104 124.584 120.300 0.301 0.000 2.485 162 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 162 Y C -0.083 175.895 175.900 0.130 0.000 0.998 162 Y CA -0.858 57.360 58.100 0.198 0.000 1.059 162 Y CB 2.122 40.697 38.460 0.192 0.000 1.234 162 Y HN 0.382 nan 8.280 nan 0.000 0.461 163 K N 2.073 122.533 120.400 0.100 0.000 2.213 163 K HA 0.834 5.154 4.320 0.000 0.000 0.270 163 K C -1.251 175.228 176.600 -0.202 0.000 1.002 163 K CA -0.359 55.784 56.287 -0.241 0.000 0.868 163 K CB 0.793 32.983 32.500 -0.517 0.000 1.093 163 K HN 0.793 nan 8.250 nan 0.000 0.454 164 A N 3.475 126.112 122.820 -0.305 0.000 2.430 164 A HA 0.671 4.991 4.320 0.000 0.000 0.300 164 A C -1.464 175.798 177.584 -0.537 0.000 1.124 164 A CA -0.690 51.056 52.037 -0.486 0.000 0.766 164 A CB 1.255 19.764 19.000 -0.818 0.000 1.328 164 A HN 0.913 nan 8.150 nan 0.000 0.424 165 D N -1.242 118.811 120.400 -0.579 0.000 2.664 165 D HA 0.353 4.993 4.640 0.000 0.000 0.292 165 D C 0.326 176.509 176.300 -0.195 0.000 1.214 165 D CA -0.629 53.213 54.000 -0.262 0.000 0.932 165 D CB 0.294 41.074 40.800 -0.033 0.000 1.420 165 D HN 0.162 nan 8.370 nan 0.000 0.471 166 M N 0.304 119.921 119.600 0.029 0.000 2.630 166 M HA -0.004 4.476 4.480 0.000 0.000 0.254 166 M C 1.591 177.919 176.300 0.047 0.000 1.092 166 M CA 1.128 56.479 55.300 0.085 0.000 1.087 166 M CB -1.140 31.511 32.600 0.084 0.000 1.453 166 M HN 0.757 nan 8.290 nan 0.000 0.509 167 T N -2.198 112.367 114.554 0.019 0.000 2.995 167 T HA -0.027 4.323 4.350 0.000 0.000 0.269 167 T C 0.898 175.607 174.700 0.015 0.000 1.091 167 T CA 0.148 62.258 62.100 0.017 0.000 1.128 167 T CB -0.699 68.175 68.868 0.010 0.000 0.891 167 T HN 0.349 nan 8.240 nan 0.000 0.492 168 C N 3.464 122.767 119.300 0.005 0.000 2.627 168 C HA 0.423 4.883 4.460 0.000 0.000 0.404 168 C C 1.046 176.105 174.990 0.115 0.000 1.340 168 C CA -1.411 57.635 59.018 0.047 0.000 1.758 168 C CB -1.111 26.649 27.740 0.033 0.000 2.501 168 C HN 0.612 nan 8.230 nan 0.000 0.588 169 R N 2.400 122.965 120.500 0.109 0.000 2.502 169 R HA 0.319 4.659 4.340 0.000 0.000 0.292 169 R C 1.329 177.769 176.300 0.234 0.000 0.998 169 R CA 1.366 57.536 56.100 0.116 0.000 1.056 169 R CB -0.132 30.205 30.300 0.063 0.000 0.939 169 R HN 1.174 nan 8.270 nan 0.000 0.411 170 G N 3.964 112.871 108.800 0.178 0.000 2.205 170 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 170 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 170 G C 0.396 175.308 174.900 0.020 0.000 0.980 170 G CA 0.317 45.550 45.100 0.223 0.000 0.632 170 G HN 0.688 nan 8.290 nan 0.000 0.533 171 F N 1.518 121.231 119.950 -0.396 0.000 2.134 171 F HA 0.069 4.596 4.527 0.000 0.000 0.299 171 F C 2.593 178.170 175.800 -0.371 0.000 1.097 171 F CA 2.266 59.774 58.000 -0.820 0.000 1.264 171 F CB -0.322 38.244 39.000 -0.723 0.000 1.001 171 F HN 0.261 nan 8.300 nan 0.000 0.479 172 R N 0.214 120.541 120.500 -0.288 0.000 2.080 172 R HA -0.223 4.117 4.340 0.000 0.000 0.236 172 R C 2.045 178.195 176.300 -0.251 0.000 1.137 172 R CA 2.302 58.234 56.100 -0.280 0.000 0.943 172 R CB -0.308 29.928 30.300 -0.107 0.000 0.846 172 R HN 0.229 nan 8.270 nan 0.000 0.431 173 E N -0.508 119.610 120.200 -0.137 0.000 2.077 173 E HA -0.216 4.134 4.350 0.000 0.000 0.193 173 E C 1.618 178.172 176.600 -0.078 0.000 0.989 173 E CA 1.488 57.844 56.400 -0.074 0.000 0.800 173 E CB -0.527 29.179 29.700 0.011 0.000 0.746 173 E HN 0.488 nan 8.360 nan 0.000 0.452 174 Y N 0.837 121.006 120.300 -0.218 0.000 2.165 174 Y HA -0.300 4.250 4.550 0.000 0.000 0.286 174 Y C 2.467 178.160 175.900 -0.344 0.000 1.155 174 Y CA 2.152 60.141 58.100 -0.185 0.000 1.164 174 Y CB -0.206 38.170 38.460 -0.139 0.000 0.978 174 Y HN 0.257 nan 8.280 nan 0.000 0.513 175 H N 0.285 118.953 119.070 -0.670 0.000 2.389 175 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 175 H C 1.739 176.727 175.328 -0.566 0.000 1.081 175 H CA 1.942 57.510 56.048 -0.800 0.000 1.345 175 H CB 0.048 29.178 29.762 -1.053 0.000 1.393 175 H HN 0.568 nan 8.280 nan 0.000 0.520 176 E N 0.329 120.230 120.200 -0.498 0.000 2.077 176 E HA -0.160 4.190 4.350 0.000 0.000 0.193 176 E C 2.573 178.919 176.600 -0.424 0.000 0.989 176 E CA 0.737 56.849 56.400 -0.480 0.000 0.800 176 E CB 0.059 29.590 29.700 -0.282 0.000 0.746 176 E HN 0.485 nan 8.360 nan 0.000 0.452 177 R N 0.249 120.569 120.500 -0.300 0.000 2.075 177 R HA -0.128 4.212 4.340 0.000 0.000 0.232 177 R C 2.472 178.648 176.300 -0.206 0.000 1.126 177 R CA 0.858 56.870 56.100 -0.147 0.000 0.963 177 R CB -0.365 29.931 30.300 -0.006 0.000 0.858 177 R HN 0.125 nan 8.270 nan 0.000 0.435 178 L N 1.973 122.932 121.223 -0.439 0.000 2.056 178 L HA -0.193 4.147 4.340 0.000 0.000 0.207 178 L C 2.463 179.211 176.870 -0.203 0.000 1.078 178 L CA 1.759 56.369 54.840 -0.383 0.000 0.749 178 L CB -0.602 40.955 42.059 -0.836 0.000 0.901 178 L HN 0.213 nan 8.230 nan 0.000 0.433 179 Q N -2.004 117.512 119.800 -0.474 0.000 2.226 179 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 179 Q C 1.598 177.524 176.000 -0.122 0.000 0.975 179 Q CA 1.936 57.532 55.803 -0.344 0.000 0.866 179 Q CB -1.009 27.239 28.738 -0.816 0.000 0.915 179 Q HN 0.462 nan 8.270 nan 0.000 0.440 180 T N 1.061 115.477 114.554 -0.230 0.000 2.737 180 T HA -0.162 4.188 4.350 0.000 0.000 0.269 180 T C 1.107 175.597 174.700 -0.350 0.000 1.040 180 T CA 1.569 63.534 62.100 -0.226 0.000 1.142 180 T CB -0.391 68.307 68.868 -0.283 0.000 0.861 180 T HN 0.317 nan 8.240 nan 0.000 0.456 181 F N 1.101 121.013 119.950 -0.062 0.000 2.269 181 F HA 0.028 4.555 4.527 0.000 0.000 0.301 181 F C 2.071 177.997 175.800 0.211 0.000 1.082 181 F CA 0.575 58.685 58.000 0.184 0.000 1.360 181 F CB -0.702 38.481 39.000 0.304 0.000 1.041 181 F HN 0.129 nan 8.300 nan 0.000 0.512 182 L N -1.173 120.225 121.223 0.292 0.000 2.083 182 L HA -0.253 4.087 4.340 0.000 0.000 0.209 182 L C 2.470 179.357 176.870 0.028 0.000 1.083 182 L CA 0.814 55.783 54.840 0.215 0.000 0.752 182 L CB -0.615 41.553 42.059 0.183 0.000 0.899 182 L HN 0.149 nan 8.230 nan 0.000 0.433 183 M N -1.157 118.303 119.600 -0.234 0.000 2.159 183 M HA -0.203 4.277 4.480 0.000 0.000 0.263 183 M C 2.073 178.216 176.300 -0.262 0.000 1.063 183 M CA 1.806 56.836 55.300 -0.449 0.000 1.110 183 M CB -1.178 30.918 32.600 -0.840 0.000 1.374 183 M HN 0.365 nan 8.290 nan 0.000 0.411 184 W N -1.596 119.649 121.300 -0.092 0.000 2.584 184 W HA -0.108 4.552 4.660 -0.000 0.000 0.264 184 W C 1.321 177.582 176.519 -0.429 0.000 1.264 184 W CA -0.166 56.956 57.345 -0.372 0.000 1.306 184 W CB -0.188 28.811 29.460 -0.769 0.000 1.110 184 W HN 0.045 nan 8.180 nan 0.000 0.606 185 F N -1.411 118.866 119.950 0.545 0.000 2.817 185 F HA 0.364 4.891 4.527 0.000 0.000 0.333 185 F C 0.408 176.440 175.800 0.388 0.000 1.085 185 F CA -0.641 57.669 58.000 0.516 0.000 1.170 185 F CB 0.111 39.362 39.000 0.419 0.000 1.066 185 F HN -0.375 nan 8.300 nan 0.000 0.564 186 I N 0.511 121.249 120.570 0.280 0.000 2.418 186 I HA 0.161 4.331 4.170 0.000 0.000 0.287 186 I C 1.214 177.125 176.117 -0.343 0.000 1.008 186 I CA -0.369 60.939 61.300 0.013 0.000 1.104 186 I CB 2.173 40.195 38.000 0.037 0.000 1.264 186 I HN 0.015 nan 8.210 nan 0.000 0.438 187 E N 3.396 123.158 120.200 -0.730 0.000 2.070 187 E HA -0.250 4.100 4.350 0.000 0.000 0.197 187 E C 1.186 177.628 176.600 -0.263 0.000 1.004 187 E CA 2.155 58.005 56.400 -0.918 0.000 0.805 187 E CB 0.286 29.602 29.700 -0.639 0.000 0.744 187 E HN 0.753 nan 8.360 nan 0.000 0.451 188 T N -1.831 112.616 114.554 -0.178 0.000 3.248 188 T HA 0.589 4.939 4.350 0.000 0.000 0.271 188 T C 0.119 174.748 174.700 -0.117 0.000 1.005 188 T CA -0.042 61.998 62.100 -0.099 0.000 0.902 188 T CB 0.657 69.486 68.868 -0.065 0.000 1.102 188 T HN 0.314 nan 8.240 nan 0.000 0.548 189 A N 2.043 124.777 122.820 -0.143 0.000 2.565 189 A HA 0.506 4.826 4.320 0.000 0.000 0.237 189 A C 0.762 178.231 177.584 -0.191 0.000 1.053 189 A CA -0.072 51.888 52.037 -0.128 0.000 0.755 189 A CB -0.183 18.751 19.000 -0.110 0.000 0.980 189 A HN 0.979 nan 8.150 nan 0.000 0.506 190 S N 1.629 117.249 115.700 -0.133 0.000 2.568 190 S HA 0.786 5.256 4.470 0.000 0.000 0.293 190 S C -0.656 173.939 174.600 -0.007 0.000 1.089 190 S CA -0.793 57.300 58.200 -0.178 0.000 0.945 190 S CB 0.943 64.077 63.200 -0.110 0.000 1.077 190 S HN 0.391 nan 8.310 nan 0.000 0.485 191 F N 2.324 122.217 119.950 -0.094 0.000 2.456 191 F HA 0.396 4.923 4.527 0.000 0.000 0.358 191 F C 0.868 176.629 175.800 -0.065 0.000 1.095 191 F CA -2.205 55.742 58.000 -0.088 0.000 1.216 191 F CB 0.134 39.077 39.000 -0.094 0.000 1.125 191 F HN 0.647 nan 8.300 nan 0.000 0.549 192 I N -0.386 120.238 120.570 0.089 0.000 2.886 192 I HA 0.311 4.481 4.170 0.000 0.000 0.299 192 I C 0.188 176.328 176.117 0.039 0.000 1.044 192 I CA -0.736 60.519 61.300 -0.075 0.000 1.310 192 I CB 0.722 38.296 38.000 -0.710 0.000 1.441 192 I HN 0.359 nan 8.210 nan 0.000 0.578 193 D N 3.900 124.405 120.400 0.175 0.000 2.402 193 D HA 0.095 4.735 4.640 0.000 0.000 0.235 193 D C 1.062 177.522 176.300 0.266 0.000 1.226 193 D CA -0.414 53.721 54.000 0.225 0.000 0.918 193 D CB 1.144 42.111 40.800 0.278 0.000 1.043 193 D HN 0.542 nan 8.370 nan 0.000 0.506 194 V N 1.175 121.185 119.914 0.160 0.000 3.078 194 V HA -0.064 4.056 4.120 0.000 0.000 0.265 194 V C 1.042 177.285 176.094 0.249 0.000 1.122 194 V CA 1.084 63.503 62.300 0.198 0.000 1.141 194 V CB -0.186 31.687 31.823 0.082 0.000 0.735 194 V HN 0.326 nan 8.190 nan 0.000 0.498 195 D N 0.528 121.055 120.400 0.213 0.000 2.363 195 D HA -0.005 4.635 4.640 0.000 0.000 0.220 195 D C 0.600 177.027 176.300 0.213 0.000 0.994 195 D CA 0.677 54.785 54.000 0.180 0.000 0.890 195 D CB -0.009 40.867 40.800 0.127 0.000 0.906 195 D HN 0.568 nan 8.370 nan 0.000 0.530 196 D N 1.376 121.967 120.400 0.318 0.000 2.336 196 D HA 0.000 4.640 4.640 0.000 0.000 0.249 196 D C 0.828 177.282 176.300 0.257 0.000 1.213 196 D CA 0.009 54.182 54.000 0.289 0.000 0.870 196 D CB 0.843 41.870 40.800 0.379 0.000 1.076 196 D HN 0.021 nan 8.370 nan 0.000 0.483 197 E N 2.510 122.787 120.200 0.129 0.000 2.472 197 E HA -0.091 4.259 4.350 0.000 0.000 0.200 197 E C 1.282 177.884 176.600 0.002 0.000 1.046 197 E CA 0.374 56.836 56.400 0.103 0.000 0.871 197 E CB 0.369 30.108 29.700 0.064 0.000 0.806 197 E HN 0.404 nan 8.360 nan 0.000 0.533 198 R N -0.377 119.996 120.500 -0.213 0.000 2.299 198 R HA 0.011 4.351 4.340 0.000 0.000 0.197 198 R C -0.032 175.828 176.300 -0.733 0.000 0.971 198 R CA 0.058 55.782 56.100 -0.626 0.000 1.030 198 R CB 0.123 29.722 30.300 -1.169 0.000 0.932 198 R HN 0.123 nan 8.270 nan 0.000 0.477 199 W N 1.347 122.552 121.300 -0.159 0.000 2.368 199 W HA 0.077 4.736 4.660 -0.000 0.000 0.316 199 W C 0.390 176.804 176.519 -0.175 0.000 1.375 199 W CA -0.087 57.156 57.345 -0.171 0.000 1.261 199 W CB 0.356 29.741 29.460 -0.125 0.000 1.298 199 W HN 0.097 nan 8.180 nan 0.000 0.539 200 H N 1.829 120.896 119.070 -0.005 0.000 2.529 200 H HA 0.386 4.942 4.556 0.000 0.000 0.348 200 H C -1.195 173.923 175.328 -0.350 0.000 1.152 200 H CA -1.166 54.803 56.048 -0.133 0.000 1.202 200 H CB 1.688 31.480 29.762 0.051 0.000 1.562 200 H HN 0.273 nan 8.280 nan 0.000 0.515 201 Y N 1.386 121.650 120.300 -0.060 0.000 2.361 201 Y HA 0.307 4.857 4.550 -0.000 0.000 0.337 201 Y C -1.069 174.624 175.900 -0.344 0.000 0.965 201 Y CA -0.821 57.296 58.100 0.028 0.000 1.091 201 Y CB 1.143 39.689 38.460 0.144 0.000 1.182 201 Y HN 0.446 nan 8.280 nan 0.000 0.450 202 F N 3.932 124.109 119.950 0.379 0.000 2.493 202 F HA 0.635 5.162 4.527 -0.000 0.000 0.329 202 F C -0.663 175.347 175.800 0.350 0.000 1.126 202 F CA -0.838 57.325 58.000 0.272 0.000 0.937 202 F CB 1.292 40.405 39.000 0.189 0.000 1.146 202 F HN 0.192 nan 8.300 nan 0.000 0.442 203 L N 4.010 125.507 121.223 0.457 0.000 2.346 203 L HA 0.801 5.141 4.340 0.000 0.000 0.274 203 L C -0.902 176.106 176.870 0.230 0.000 1.007 203 L CA -1.213 53.821 54.840 0.323 0.000 0.818 203 L CB 2.020 44.260 42.059 0.301 0.000 1.284 203 L HN 0.231 nan 8.230 nan 0.000 0.424 204 V N 2.163 122.074 119.914 -0.004 0.000 2.448 204 V HA 0.513 4.633 4.120 0.000 0.000 0.295 204 V C -0.729 175.204 176.094 -0.270 0.000 1.025 204 V CA -0.415 61.907 62.300 0.037 0.000 0.859 204 V CB 1.563 33.438 31.823 0.087 0.000 0.988 204 V HN 0.393 nan 8.190 nan 0.000 0.431 205 F N 1.757 121.867 119.950 0.268 0.000 2.563 205 F HA 0.541 5.068 4.527 -0.000 0.000 0.316 205 F C 0.213 176.117 175.800 0.173 0.000 1.076 205 F CA -0.706 57.435 58.000 0.234 0.000 0.921 205 F CB 1.971 41.183 39.000 0.353 0.000 1.209 205 F HN 0.475 nan 8.300 nan 0.000 0.462 206 E N 2.807 123.154 120.200 0.245 0.000 2.175 206 E HA 0.309 4.659 4.350 0.000 0.000 0.278 206 E C -1.071 175.552 176.600 0.038 0.000 0.969 206 E CA -0.746 55.624 56.400 -0.050 0.000 0.796 206 E CB 0.947 30.547 29.700 -0.166 0.000 1.104 206 E HN 0.510 nan 8.360 nan 0.000 0.395 207 K N 3.379 123.680 120.400 -0.164 0.000 2.270 207 K HA 0.215 4.535 4.320 0.000 0.000 0.276 207 K C -0.856 175.695 176.600 -0.082 0.000 1.023 207 K CA -0.168 55.945 56.287 -0.290 0.000 0.955 207 K CB 0.581 32.859 32.500 -0.370 0.000 0.975 207 K HN 0.409 nan 8.250 nan 0.000 0.471 208 Y N -1.315 118.841 120.300 -0.239 0.000 2.597 208 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 208 Y C -1.279 174.562 175.900 -0.097 0.000 1.097 208 Y CA -1.374 56.669 58.100 -0.094 0.000 1.037 208 Y CB 1.108 39.578 38.460 0.016 0.000 1.305 208 Y HN 0.473 nan 8.280 nan 0.000 0.463 209 N N 1.738 120.483 118.700 0.076 0.000 2.443 209 N HA 0.529 5.269 4.740 0.000 0.000 0.295 209 N C -1.663 173.949 175.510 0.171 0.000 1.076 209 N CA -1.110 51.941 53.050 0.002 0.000 0.919 209 N CB 1.696 40.196 38.487 0.021 0.000 1.176 209 N HN 0.601 nan 8.380 nan 0.000 0.487 210 K N 1.358 121.786 120.400 0.047 0.000 2.565 210 K HA 0.121 4.441 4.320 0.000 0.000 0.251 210 K C -1.456 175.174 176.600 0.050 0.000 0.956 210 K CA -0.482 55.881 56.287 0.127 0.000 0.809 210 K CB 0.880 33.346 32.500 -0.057 0.000 1.267 210 K HN 0.497 nan 8.250 nan 0.000 0.438 211 D N 3.336 123.798 120.400 0.102 0.000 2.751 211 D HA -0.193 4.447 4.640 0.000 0.000 0.233 211 D C 0.610 176.920 176.300 0.016 0.000 1.149 211 D CA 2.075 56.108 54.000 0.055 0.000 0.682 211 D CB -1.190 39.636 40.800 0.043 0.000 1.068 211 D HN 1.120 nan 8.370 nan 0.000 0.429 212 G N -1.824 106.984 108.800 0.014 0.000 2.148 212 G HA2 -0.037 3.923 3.960 0.000 0.000 0.254 212 G HA3 -0.037 3.923 3.960 0.000 0.000 0.254 212 G C 0.381 175.259 174.900 -0.036 0.000 0.981 212 G CA 0.763 45.858 45.100 -0.009 0.000 0.670 212 G HN 1.190 nan 8.290 nan 0.000 0.528 213 A N -1.117 121.668 122.820 -0.058 0.000 2.344 213 A HA 0.949 5.269 4.320 0.000 0.000 0.307 213 A C 0.078 177.560 177.584 -0.170 0.000 1.151 213 A CA 0.276 52.252 52.037 -0.101 0.000 0.842 213 A CB 1.374 20.314 19.000 -0.100 0.000 1.350 213 A HN 0.720 nan 8.150 nan 0.000 0.459 214 T N 1.064 115.487 114.554 -0.217 0.000 2.779 214 T HA 0.601 4.951 4.350 0.000 0.000 0.280 214 T C -0.794 173.615 174.700 -0.484 0.000 0.987 214 T CA 0.019 61.907 62.100 -0.354 0.000 0.966 214 T CB 0.441 69.125 68.868 -0.306 0.000 0.933 214 T HN 0.388 nan 8.240 nan 0.000 0.442 215 L N 2.238 122.997 121.223 -0.774 0.000 2.283 215 L HA 0.730 5.070 4.340 0.000 0.000 0.259 215 L C -1.089 175.205 176.870 -0.960 0.000 1.027 215 L CA -0.792 53.575 54.840 -0.788 0.000 0.828 215 L CB 1.324 42.805 42.059 -0.963 0.000 1.380 215 L HN 0.566 nan 8.230 nan 0.000 0.425 216 F N 0.504 120.377 119.950 -0.130 0.000 2.493 216 F HA 0.747 5.274 4.527 -0.000 0.000 0.329 216 F C 0.106 176.198 175.800 0.487 0.000 1.126 216 F CA -0.748 57.341 58.000 0.148 0.000 0.937 216 F CB 1.793 40.737 39.000 -0.093 0.000 1.146 216 F HN 0.400 nan 8.300 nan 0.000 0.442 217 A N 2.050 125.280 122.820 0.682 0.000 2.304 217 A HA 0.637 4.957 4.320 0.000 0.000 0.323 217 A C -0.146 177.702 177.584 0.440 0.000 1.195 217 A CA -0.640 51.700 52.037 0.505 0.000 0.826 217 A CB 0.441 19.610 19.000 0.282 0.000 1.184 217 A HN 0.667 nan 8.150 nan 0.000 0.496 218 T N 2.434 117.199 114.554 0.351 0.000 2.867 218 T HA 0.230 4.580 4.350 0.000 0.000 0.297 218 T C 1.285 175.867 174.700 -0.197 0.000 0.989 218 T CA 0.017 62.159 62.100 0.070 0.000 1.159 218 T CB 0.762 69.713 68.868 0.139 0.000 0.928 218 T HN 0.417 nan 8.240 nan 0.000 0.538 219 V N 2.445 122.123 119.914 -0.393 0.000 2.788 219 V HA 0.484 4.604 4.120 0.000 0.000 0.241 219 V C 1.264 177.194 176.094 -0.274 0.000 1.083 219 V CA 1.223 63.115 62.300 -0.681 0.000 1.103 219 V CB -0.011 31.363 31.823 -0.748 0.000 0.800 219 V HN 1.101 nan 8.190 nan 0.000 0.476 220 G N -1.058 107.661 108.800 -0.134 0.000 2.321 220 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 220 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 220 G C -1.797 173.249 174.900 0.242 0.000 1.287 220 G CA 0.033 45.177 45.100 0.073 0.000 0.846 220 G HN 0.474 nan 8.290 nan 0.000 0.508 221 Y N -2.414 117.939 120.300 0.088 0.000 2.779 221 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 221 Y C -1.256 174.786 175.900 0.235 0.000 1.252 221 Y CA -1.480 56.735 58.100 0.193 0.000 1.072 221 Y CB 1.743 40.353 38.460 0.250 0.000 1.343 221 Y HN 0.893 nan 8.280 nan 0.000 0.450 222 M N 3.157 122.902 119.600 0.241 0.000 2.378 222 M HA 0.493 4.973 4.480 0.000 0.000 0.289 222 M C -1.671 174.802 176.300 0.287 0.000 1.136 222 M CA -0.497 54.871 55.300 0.113 0.000 0.917 222 M CB 2.519 35.263 32.600 0.239 0.000 1.669 222 M HN 0.943 nan 8.290 nan 0.000 0.461 223 T N 1.547 116.184 114.554 0.139 0.000 2.829 223 T HA 0.732 5.082 4.350 0.000 0.000 0.282 223 T C -0.709 174.218 174.700 0.377 0.000 0.990 223 T CA -0.681 61.552 62.100 0.222 0.000 1.028 223 T CB 1.375 70.245 68.868 0.004 0.000 0.951 223 T HN 0.449 nan 8.240 nan 0.000 0.460 224 V N 3.512 123.717 119.914 0.486 0.000 2.531 224 V HA 0.371 4.491 4.120 0.000 0.000 0.301 224 V C -1.237 175.014 176.094 0.263 0.000 1.034 224 V CA -1.131 61.423 62.300 0.423 0.000 0.865 224 V CB 1.502 33.650 31.823 0.541 0.000 0.995 224 V HN 0.937 nan 8.190 nan 0.000 0.424 225 Y N 3.828 124.063 120.300 -0.108 0.000 2.341 225 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 225 Y C 0.666 176.349 175.900 -0.362 0.000 0.997 225 Y CA -0.571 57.207 58.100 -0.537 0.000 1.149 225 Y CB 1.109 39.098 38.460 -0.785 0.000 1.171 225 Y HN 0.726 nan 8.280 nan 0.000 0.494 226 N N 5.784 123.938 118.700 -0.909 0.000 2.895 226 N HA -0.012 4.728 4.740 0.000 0.000 0.277 226 N C -1.357 173.872 175.510 -0.468 0.000 1.185 226 N CA -0.070 52.604 53.050 -0.626 0.000 1.106 226 N CB -0.656 37.409 38.487 -0.703 0.000 1.422 226 N HN 0.571 nan 8.380 nan 0.000 0.521 227 Y N 2.974 123.084 120.300 -0.316 0.000 2.526 227 Y HA 0.088 4.638 4.550 -0.000 0.000 0.330 227 Y C -0.367 175.509 175.900 -0.041 0.000 1.156 227 Y CA -0.374 57.672 58.100 -0.090 0.000 1.419 227 Y CB 0.165 38.643 38.460 0.031 0.000 1.250 227 Y HN 0.394 nan 8.280 nan 0.000 0.540 228 Y N 5.983 125.918 120.300 -0.608 0.000 2.402 228 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 228 Y C -1.015 174.643 175.900 -0.402 0.000 1.076 228 Y CA -0.606 57.240 58.100 -0.423 0.000 1.299 228 Y CB 0.463 38.727 38.460 -0.328 0.000 1.197 228 Y HN 0.383 nan 8.280 nan 0.000 0.517 229 V N 9.006 128.470 119.914 -0.750 0.000 2.326 229 V HA 0.093 4.213 4.120 0.000 0.000 0.281 229 V C -0.673 174.958 176.094 -0.771 0.000 1.015 229 V CA -1.118 60.857 62.300 -0.541 0.000 0.823 229 V CB 0.115 31.826 31.823 -0.187 0.000 1.009 229 V HN 0.748 nan 8.190 nan 0.000 0.436 230 Y N 8.946 128.721 120.300 -0.875 0.000 2.811 230 Y HA 0.110 4.660 4.550 0.000 0.000 0.334 230 Y C -0.697 175.061 175.900 -0.236 0.000 1.247 230 Y CA -0.551 57.236 58.100 -0.521 0.000 1.526 230 Y CB 1.056 39.408 38.460 -0.179 0.000 1.284 230 Y HN 0.524 nan 8.280 nan 0.000 0.586 231 P HA 0.056 nan 4.420 nan 0.000 0.245 231 P C -0.585 176.573 177.300 -0.238 0.000 1.199 231 P CA 0.859 63.471 63.100 -0.814 0.000 0.807 231 P CB 0.575 31.745 31.700 -0.884 0.000 1.002 232 D N -1.870 118.408 120.400 -0.203 0.000 2.783 232 D HA 0.135 4.775 4.640 0.000 0.000 0.306 232 D C 0.160 176.430 176.300 -0.051 0.000 1.633 232 D CA -0.258 53.712 54.000 -0.051 0.000 0.796 232 D CB 0.047 40.813 40.800 -0.057 0.000 1.230 232 D HN -0.080 nan 8.370 nan 0.000 0.441 233 K N -0.036 120.287 120.400 -0.129 0.000 2.378 233 K HA 0.750 5.070 4.320 0.000 0.000 0.244 233 K C -0.161 176.375 176.600 -0.108 0.000 1.039 233 K CA -0.504 55.729 56.287 -0.089 0.000 0.863 233 K CB 1.852 34.300 32.500 -0.087 0.000 1.326 233 K HN 0.192 nan 8.250 nan 0.000 0.460 234 T N -1.992 112.523 114.554 -0.064 0.000 2.906 234 T HA 0.554 4.904 4.350 0.000 0.000 0.295 234 T C -0.671 173.999 174.700 -0.051 0.000 1.075 234 T CA -0.988 61.071 62.100 -0.068 0.000 1.005 234 T CB 2.173 70.990 68.868 -0.085 0.000 1.136 234 T HN 0.562 nan 8.240 nan 0.000 0.498 235 R N 1.764 122.260 120.500 -0.006 0.000 2.513 235 R HA 0.407 4.747 4.340 0.000 0.000 0.283 235 R C -3.002 173.264 176.300 -0.057 0.000 1.535 235 R CA -1.881 54.210 56.100 -0.015 0.000 1.315 235 R CB 0.870 31.202 30.300 0.052 0.000 1.163 235 R HN 0.411 nan 8.270 nan 0.000 0.573 236 P HA -0.084 nan 4.420 nan 0.000 0.260 236 P C -1.180 176.042 177.300 -0.129 0.000 1.172 236 P CA 0.332 63.246 63.100 -0.310 0.000 0.760 236 P CB 0.457 31.677 31.700 -0.799 0.000 0.773 237 R N 3.592 124.069 120.500 -0.039 0.000 2.337 237 R HA 0.326 4.666 4.340 0.000 0.000 0.319 237 R C -1.020 175.326 176.300 0.077 0.000 0.954 237 R CA -0.759 55.348 56.100 0.012 0.000 0.840 237 R CB 0.657 30.954 30.300 -0.005 0.000 1.164 237 R HN 0.189 nan 8.270 nan 0.000 0.472 238 V N 3.946 123.904 119.914 0.073 0.000 2.458 238 V HA -0.063 4.057 4.120 0.000 0.000 0.287 238 V C 1.098 177.200 176.094 0.013 0.000 1.009 238 V CA 0.659 63.003 62.300 0.073 0.000 1.091 238 V CB 0.994 32.844 31.823 0.046 0.000 0.960 238 V HN 0.914 nan 8.190 nan 0.000 0.476 239 S N 4.015 119.780 115.700 0.108 0.000 2.527 239 S HA 0.192 4.662 4.470 0.000 0.000 0.225 239 S C 0.580 175.183 174.600 0.004 0.000 1.046 239 S CA 0.224 58.493 58.200 0.115 0.000 0.929 239 S CB 0.343 63.768 63.200 0.375 0.000 0.851 239 S HN 0.830 nan 8.310 nan 0.000 0.565 240 Q N 0.704 120.499 119.800 -0.009 0.000 2.304 240 Q HA 0.554 4.894 4.340 0.000 0.000 0.270 240 Q C -1.340 174.568 176.000 -0.154 0.000 1.035 240 Q CA -0.004 55.745 55.803 -0.090 0.000 0.781 240 Q CB 2.412 31.086 28.738 -0.107 0.000 1.261 240 Q HN 0.453 nan 8.270 nan 0.000 0.444 241 M N 3.899 123.429 119.600 -0.116 0.000 2.263 241 M HA 0.583 5.063 4.480 0.000 0.000 0.295 241 M C -2.263 174.023 176.300 -0.025 0.000 1.028 241 M CA -1.055 54.203 55.300 -0.070 0.000 0.921 241 M CB 1.516 34.151 32.600 0.058 0.000 1.601 241 M HN 0.683 nan 8.290 nan 0.000 0.440 242 L N 6.400 127.598 121.223 -0.041 0.000 2.470 242 L HA 0.620 4.960 4.340 0.000 0.000 0.268 242 L C -1.936 174.981 176.870 0.078 0.000 0.964 242 L CA -0.397 54.477 54.840 0.057 0.000 0.839 242 L CB 1.891 44.026 42.059 0.126 0.000 1.276 242 L HN 0.607 nan 8.230 nan 0.000 0.403 243 I N 5.858 126.458 120.570 0.050 0.000 2.330 243 I HA 0.304 4.474 4.170 0.000 0.000 0.289 243 I C 0.130 176.224 176.117 -0.039 0.000 1.001 243 I CA -0.538 60.786 61.300 0.040 0.000 1.193 243 I CB 1.317 39.360 38.000 0.071 0.000 1.345 243 I HN 0.603 nan 8.210 nan 0.000 0.461 244 L N 5.912 127.110 121.223 -0.040 0.000 2.514 244 L HA -0.007 4.333 4.340 0.000 0.000 0.280 244 L C 1.877 178.526 176.870 -0.368 0.000 1.223 244 L CA 0.228 54.935 54.840 -0.222 0.000 0.864 244 L CB 0.189 42.151 42.059 -0.161 0.000 1.118 244 L HN 0.688 nan 8.230 nan 0.000 0.494 245 T N 2.684 116.810 114.554 -0.712 0.000 2.635 245 T HA -0.198 4.152 4.350 0.000 0.000 0.265 245 T C -0.672 173.672 174.700 -0.593 0.000 1.058 245 T CA 2.041 63.739 62.100 -0.671 0.000 1.162 245 T CB -0.990 67.451 68.868 -0.712 0.000 0.859 245 T HN 0.601 nan 8.240 nan 0.000 0.449 246 P HA 0.006 nan 4.420 nan 0.000 0.225 246 P C 0.663 177.509 177.300 -0.757 0.000 1.148 246 P CA 0.927 63.533 63.100 -0.823 0.000 0.779 246 P CB -0.221 30.828 31.700 -1.085 0.000 0.780 247 F N -1.711 118.119 119.950 -0.199 0.000 2.678 247 F HA 0.228 4.755 4.527 -0.000 0.000 0.305 247 F C 1.279 177.078 175.800 -0.002 0.000 1.090 247 F CA -0.350 57.610 58.000 -0.065 0.000 1.272 247 F CB -0.652 38.291 39.000 -0.096 0.000 1.060 247 F HN -0.174 nan 8.300 nan 0.000 0.576 248 Q N 0.177 119.986 119.800 0.014 0.000 2.417 248 Q HA 0.363 4.703 4.340 0.000 0.000 0.241 248 Q C 1.315 177.293 176.000 -0.037 0.000 1.008 248 Q CA 0.615 56.413 55.803 -0.009 0.000 0.901 248 Q CB 0.550 29.245 28.738 -0.071 0.000 1.259 248 Q HN 0.469 nan 8.270 nan 0.000 0.489 249 G N 1.310 110.070 108.800 -0.066 0.000 2.225 249 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 249 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 249 G C 0.238 175.060 174.900 -0.131 0.000 1.024 249 G CA 0.715 45.752 45.100 -0.106 0.000 0.784 249 G HN 0.674 nan 8.290 nan 0.000 0.507 250 Q N -1.567 118.130 119.800 -0.171 0.000 2.149 250 Q HA 0.453 4.793 4.340 0.000 0.000 0.221 250 Q C 1.721 177.435 176.000 -0.477 0.000 0.807 250 Q CA 0.492 56.140 55.803 -0.257 0.000 1.000 250 Q CB 1.118 29.752 28.738 -0.174 0.000 1.157 250 Q HN 1.387 nan 8.270 nan 0.000 0.487 251 G N 0.253 108.810 108.800 -0.406 0.000 2.176 251 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 251 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 251 G C 0.635 175.308 174.900 -0.379 0.000 0.986 251 G CA 0.268 45.141 45.100 -0.379 0.000 0.643 251 G HN 0.395 nan 8.290 nan 0.000 0.522 252 H N 0.498 119.494 119.070 -0.123 0.000 2.363 252 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 252 H C 2.835 178.138 175.328 -0.042 0.000 1.074 252 H CA 1.797 57.797 56.048 -0.081 0.000 1.354 252 H CB -0.768 28.949 29.762 -0.074 0.000 1.397 252 H HN 0.450 nan 8.280 nan 0.000 0.516 253 G N 0.847 109.680 108.800 0.055 0.000 2.446 253 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 253 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 253 G C 2.014 176.918 174.900 0.006 0.000 1.168 253 G CA 1.470 46.594 45.100 0.041 0.000 0.771 253 G HN 0.520 nan 8.290 nan 0.000 0.551 254 A N -0.127 122.663 122.820 -0.051 0.000 1.873 254 A HA -0.055 4.265 4.320 0.000 0.000 0.215 254 A C 2.386 179.947 177.584 -0.039 0.000 1.186 254 A CA 1.883 53.909 52.037 -0.018 0.000 0.616 254 A CB -0.425 18.587 19.000 0.020 0.000 0.823 254 A HN 0.326 nan 8.150 nan 0.000 0.442 255 Q N -0.930 118.805 119.800 -0.108 0.000 2.096 255 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 255 Q C 2.133 178.119 176.000 -0.024 0.000 0.982 255 Q CA 1.630 57.331 55.803 -0.171 0.000 0.850 255 Q CB -0.579 27.861 28.738 -0.497 0.000 0.901 255 Q HN 0.583 nan 8.270 nan 0.000 0.422 256 L N 0.498 121.752 121.223 0.052 0.000 2.027 256 L HA -0.147 4.193 4.340 0.000 0.000 0.206 256 L C 2.194 179.100 176.870 0.060 0.000 1.074 256 L CA 1.419 56.322 54.840 0.106 0.000 0.745 256 L CB -0.914 41.234 42.059 0.149 0.000 0.898 256 L HN 0.198 nan 8.230 nan 0.000 0.433 257 L N -0.215 121.046 121.223 0.064 0.000 2.093 257 L HA -0.183 4.157 4.340 0.000 0.000 0.208 257 L C 2.488 179.419 176.870 0.101 0.000 1.085 257 L CA 2.020 56.921 54.840 0.102 0.000 0.755 257 L CB -0.801 41.310 42.059 0.087 0.000 0.904 257 L HN 0.575 nan 8.230 nan 0.000 0.435 258 E N -1.348 118.855 120.200 0.005 0.000 2.051 258 E HA -0.215 4.135 4.350 0.000 0.000 0.192 258 E C 1.837 178.435 176.600 -0.004 0.000 0.991 258 E CA 1.766 58.140 56.400 -0.043 0.000 0.799 258 E CB -0.094 29.529 29.700 -0.128 0.000 0.748 258 E HN 0.524 nan 8.360 nan 0.000 0.449 259 T N 0.500 115.035 114.554 -0.032 0.000 2.746 259 T HA -0.132 4.218 4.350 0.000 0.000 0.267 259 T C 1.911 176.604 174.700 -0.012 0.000 1.039 259 T CA 1.300 63.386 62.100 -0.023 0.000 1.142 259 T CB -0.189 68.705 68.868 0.044 0.000 0.866 259 T HN 0.034 nan 8.240 nan 0.000 0.444 260 V N 1.114 120.963 119.914 -0.108 0.000 2.295 260 V HA -0.218 3.902 4.120 0.000 0.000 0.246 260 V C 2.426 178.533 176.094 0.022 0.000 1.049 260 V CA 1.614 63.736 62.300 -0.297 0.000 1.024 260 V CB -0.667 30.912 31.823 -0.407 0.000 0.648 260 V HN 0.609 nan 8.190 nan 0.000 0.447 261 H N 0.177 119.302 119.070 0.092 0.000 2.319 261 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 261 H C 2.649 178.109 175.328 0.220 0.000 1.092 261 H CA 1.975 58.142 56.048 0.199 0.000 1.302 261 H CB 0.044 29.890 29.762 0.139 0.000 1.373 261 H HN 0.359 nan 8.280 nan 0.000 0.497 262 R N -0.246 120.412 120.500 0.264 0.000 2.096 262 R HA -0.179 4.161 4.340 0.000 0.000 0.235 262 R C 2.287 178.688 176.300 0.169 0.000 1.127 262 R CA 1.408 57.634 56.100 0.210 0.000 0.968 262 R CB -0.445 29.928 30.300 0.123 0.000 0.861 262 R HN 0.345 nan 8.270 nan 0.000 0.440 263 Y N 0.361 120.685 120.300 0.040 0.000 2.070 263 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 263 Y C 1.733 177.724 175.900 0.151 0.000 1.148 263 Y CA 1.621 59.735 58.100 0.023 0.000 1.125 263 Y CB -0.474 37.921 38.460 -0.109 0.000 0.975 263 Y HN -0.014 nan 8.280 nan 0.000 0.492 264 Y N -0.021 120.418 120.300 0.233 0.000 2.497 264 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 264 Y C 2.563 178.586 175.900 0.205 0.000 1.137 264 Y CA 1.471 59.703 58.100 0.220 0.000 1.285 264 Y CB -1.103 37.461 38.460 0.172 0.000 0.991 264 Y HN 0.112 nan 8.280 nan 0.000 0.556 265 T N -0.242 114.466 114.554 0.256 0.000 2.929 265 T HA -0.138 4.212 4.350 0.000 0.000 0.271 265 T C 1.476 176.198 174.700 0.036 0.000 1.085 265 T CA 1.241 63.432 62.100 0.151 0.000 1.125 265 T CB -0.096 68.854 68.868 0.138 0.000 0.874 265 T HN 0.323 nan 8.240 nan 0.000 0.494 266 E N 0.355 120.515 120.200 -0.067 0.000 2.482 266 E HA 0.072 4.422 4.350 0.000 0.000 0.196 266 E C -0.339 175.990 176.600 -0.452 0.000 1.047 266 E CA 0.287 56.497 56.400 -0.317 0.000 0.869 266 E CB -0.073 29.319 29.700 -0.514 0.000 0.836 266 E HN 0.528 nan 8.360 nan 0.000 0.520 267 F N 1.052 120.977 119.950 -0.042 0.000 2.332 267 F HA 0.255 4.783 4.527 0.000 0.000 0.368 267 F C -1.446 174.360 175.800 0.011 0.000 1.110 267 F CA -2.601 55.395 58.000 -0.006 0.000 1.087 267 F CB 1.525 40.547 39.000 0.038 0.000 1.235 267 F HN -0.171 nan 8.300 nan 0.000 0.470 268 P HA -0.170 nan 4.420 nan 0.000 0.219 268 P C 1.585 178.936 177.300 0.084 0.000 1.146 268 P CA 1.541 64.684 63.100 0.071 0.000 0.808 268 P CB -0.088 31.632 31.700 0.033 0.000 0.779 269 T N -4.310 110.316 114.554 0.120 0.000 3.085 269 T HA 0.031 4.381 4.350 0.000 0.000 0.263 269 T C 0.794 175.530 174.700 0.061 0.000 1.127 269 T CA 0.098 62.246 62.100 0.080 0.000 1.103 269 T CB -0.940 67.979 68.868 0.085 0.000 0.921 269 T HN -0.172 nan 8.240 nan 0.000 0.510 270 V N 2.600 122.575 119.914 0.101 0.000 2.470 270 V HA 0.220 4.340 4.120 0.000 0.000 0.276 270 V C 1.386 177.506 176.094 0.043 0.000 1.040 270 V CA -0.268 62.066 62.300 0.055 0.000 1.008 270 V CB 0.631 32.517 31.823 0.105 0.000 0.990 270 V HN 0.403 nan 8.190 nan 0.000 0.477 271 L N 3.902 125.131 121.223 0.010 0.000 2.022 271 L HA 0.117 4.457 4.340 0.000 0.000 0.204 271 L C 0.695 177.587 176.870 0.036 0.000 1.076 271 L CA 1.485 56.336 54.840 0.018 0.000 0.749 271 L CB 0.027 42.088 42.059 0.003 0.000 0.903 271 L HN 0.983 nan 8.230 nan 0.000 0.439 272 D N -2.901 117.513 120.400 0.022 0.000 2.792 272 D HA 0.396 5.036 4.640 0.000 0.000 0.335 272 D C -0.910 175.392 176.300 0.004 0.000 1.353 272 D CA -0.675 53.354 54.000 0.049 0.000 0.839 272 D CB 1.032 41.879 40.800 0.078 0.000 1.396 272 D HN -0.122 nan 8.370 nan 0.000 0.479 273 I N 0.310 120.910 120.570 0.049 0.000 2.474 273 I HA 0.592 4.762 4.170 0.000 0.000 0.294 273 I C 0.158 176.364 176.117 0.148 0.000 1.005 273 I CA -0.482 60.821 61.300 0.005 0.000 1.113 273 I CB 1.959 39.864 38.000 -0.158 0.000 1.289 273 I HN 0.689 nan 8.210 nan 0.000 0.436 274 T N 2.148 116.767 114.554 0.108 0.000 2.718 274 T HA 0.934 5.284 4.350 0.000 0.000 0.267 274 T C -0.554 174.237 174.700 0.152 0.000 0.957 274 T CA -0.830 61.380 62.100 0.184 0.000 1.025 274 T CB 2.010 70.915 68.868 0.061 0.000 1.355 274 T HN 0.716 nan 8.240 nan 0.000 0.572 275 A N -0.167 122.720 122.820 0.113 0.000 2.556 275 A HA 0.698 5.018 4.320 0.000 0.000 0.294 275 A C -0.901 176.661 177.584 -0.036 0.000 1.091 275 A CA -0.804 51.232 52.037 -0.002 0.000 0.704 275 A CB 1.455 20.404 19.000 -0.086 0.000 1.300 275 A HN 0.946 nan 8.150 nan 0.000 0.406 276 E N 1.500 121.656 120.200 -0.074 0.000 2.105 276 E HA 0.302 4.652 4.350 0.000 0.000 0.285 276 E C -0.884 175.676 176.600 -0.067 0.000 1.055 276 E CA -0.338 56.025 56.400 -0.062 0.000 0.843 276 E CB 0.171 29.849 29.700 -0.036 0.000 1.067 276 E HN 0.519 nan 8.360 nan 0.000 0.398 277 D N 4.222 124.597 120.400 -0.041 0.000 2.740 277 D HA -0.141 4.499 4.640 0.000 0.000 0.231 277 D C -2.111 174.171 176.300 -0.030 0.000 1.194 277 D CA 0.391 54.375 54.000 -0.027 0.000 0.673 277 D CB -0.750 40.032 40.800 -0.029 0.000 0.995 277 D HN 0.457 nan 8.370 nan 0.000 0.411 278 P HA 0.082 nan 4.420 nan 0.000 0.271 278 P C 0.299 177.642 177.300 0.072 0.000 1.216 278 P CA -0.252 62.845 63.100 -0.005 0.000 0.776 278 P CB 0.900 32.682 31.700 0.136 0.000 0.881 279 S N 2.097 117.856 115.700 0.099 0.000 2.593 279 S HA 0.069 4.539 4.470 0.000 0.000 0.269 279 S C 1.493 176.179 174.600 0.144 0.000 1.334 279 S CA -0.531 57.741 58.200 0.119 0.000 1.015 279 S CB 0.774 64.050 63.200 0.127 0.000 0.912 279 S HN 0.523 nan 8.310 nan 0.000 0.541 280 K N 1.875 122.336 120.400 0.103 0.000 2.059 280 K HA -0.198 4.122 4.320 0.000 0.000 0.212 280 K C 2.046 178.690 176.600 0.074 0.000 1.050 280 K CA 2.435 58.769 56.287 0.079 0.000 0.927 280 K CB -1.904 30.634 32.500 0.063 0.000 0.714 280 K HN 0.800 nan 8.250 nan 0.000 0.447 281 S N -0.187 115.567 115.700 0.090 0.000 2.402 281 S HA -0.176 4.294 4.470 0.000 0.000 0.229 281 S C 2.186 176.830 174.600 0.074 0.000 1.021 281 S CA 0.722 58.964 58.200 0.070 0.000 0.974 281 S CB -0.811 62.440 63.200 0.086 0.000 0.800 281 S HN 0.459 nan 8.310 nan 0.000 0.484 282 Y N 2.432 122.743 120.300 0.019 0.000 2.163 282 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 282 Y C 2.345 178.240 175.900 -0.008 0.000 1.136 282 Y CA 1.389 59.496 58.100 0.011 0.000 1.147 282 Y CB -0.589 37.883 38.460 0.019 0.000 0.987 282 Y HN 0.125 nan 8.280 nan 0.000 0.509 283 V N 0.718 120.658 119.914 0.042 0.000 2.324 283 V HA -0.372 3.748 4.120 0.000 0.000 0.250 283 V C 2.280 178.299 176.094 -0.125 0.000 1.060 283 V CA 2.450 64.719 62.300 -0.052 0.000 1.042 283 V CB -0.643 31.200 31.823 0.033 0.000 0.650 283 V HN 0.324 nan 8.190 nan 0.000 0.450 284 K N -0.578 119.776 120.400 -0.077 0.000 2.026 284 K HA -0.186 4.134 4.320 0.000 0.000 0.208 284 K C 2.061 178.606 176.600 -0.093 0.000 1.048 284 K CA 1.589 57.837 56.287 -0.064 0.000 0.929 284 K CB -0.459 32.018 32.500 -0.039 0.000 0.713 284 K HN 0.312 nan 8.250 nan 0.000 0.439 285 L N 1.485 122.613 121.223 -0.157 0.000 2.012 285 L HA -0.206 4.134 4.340 0.000 0.000 0.210 285 L C 2.309 179.055 176.870 -0.207 0.000 1.073 285 L CA 1.770 56.503 54.840 -0.179 0.000 0.748 285 L CB -0.430 41.494 42.059 -0.225 0.000 0.891 285 L HN 0.071 nan 8.230 nan 0.000 0.431 286 R N -0.737 119.506 120.500 -0.429 0.000 2.081 286 R HA -0.184 4.156 4.340 0.000 0.000 0.235 286 R C 1.970 178.123 176.300 -0.245 0.000 1.131 286 R CA 1.865 57.714 56.100 -0.418 0.000 0.960 286 R CB -0.390 29.563 30.300 -0.577 0.000 0.856 286 R HN 0.438 nan 8.270 nan 0.000 0.436 287 D N -0.002 120.289 120.400 -0.182 0.000 2.104 287 D HA -0.205 4.435 4.640 0.000 0.000 0.194 287 D C 1.557 177.793 176.300 -0.106 0.000 0.994 287 D CA 1.276 55.203 54.000 -0.122 0.000 0.830 287 D CB -0.412 40.345 40.800 -0.071 0.000 0.959 287 D HN 0.207 nan 8.370 nan 0.000 0.452 288 F N 1.376 121.215 119.950 -0.185 0.000 2.065 288 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 288 F C 2.233 177.912 175.800 -0.202 0.000 1.112 288 F CA 1.310 59.207 58.000 -0.172 0.000 1.212 288 F CB -0.372 38.534 39.000 -0.156 0.000 0.975 288 F HN -0.188 nan 8.300 nan 0.000 0.476 289 V N 0.852 120.688 119.914 -0.130 0.000 2.358 289 V HA -0.295 3.825 4.120 0.000 0.000 0.246 289 V C 2.440 178.292 176.094 -0.403 0.000 1.047 289 V CA 1.980 64.126 62.300 -0.257 0.000 1.035 289 V CB -0.673 31.056 31.823 -0.157 0.000 0.658 289 V HN 0.401 nan 8.190 nan 0.000 0.452 290 L N -0.706 120.303 121.223 -0.358 0.000 2.156 290 L HA -0.081 4.259 4.340 0.000 0.000 0.208 290 L C 2.460 179.103 176.870 -0.379 0.000 1.095 290 L CA 0.756 55.375 54.840 -0.369 0.000 0.770 290 L CB -0.616 41.287 42.059 -0.261 0.000 0.914 290 L HN 0.196 nan 8.230 nan 0.000 0.439 291 V N 0.525 120.221 119.914 -0.364 0.000 2.343 291 V HA -0.318 3.802 4.120 0.000 0.000 0.247 291 V C 2.639 178.481 176.094 -0.421 0.000 1.051 291 V CA 1.988 64.062 62.300 -0.377 0.000 1.036 291 V CB -0.557 31.082 31.823 -0.307 0.000 0.654 291 V HN 0.477 nan 8.190 nan 0.000 0.451 292 K N -0.011 120.085 120.400 -0.507 0.000 2.032 292 K HA -0.194 4.126 4.320 0.000 0.000 0.209 292 K C 2.149 178.500 176.600 -0.415 0.000 1.048 292 K CA 1.757 57.757 56.287 -0.478 0.000 0.927 292 K CB -0.245 31.905 32.500 -0.584 0.000 0.712 292 K HN 0.407 nan 8.250 nan 0.000 0.441 293 L N 0.480 121.398 121.223 -0.508 0.000 2.046 293 L HA -0.219 4.121 4.340 0.000 0.000 0.208 293 L C 2.614 179.219 176.870 -0.440 0.000 1.077 293 L CA 1.117 55.546 54.840 -0.685 0.000 0.747 293 L CB -0.303 41.099 42.059 -1.095 0.000 0.896 293 L HN 0.365 nan 8.230 nan 0.000 0.432 294 C N -0.347 118.729 119.300 -0.374 0.000 2.514 294 C HA -0.057 4.403 4.460 0.000 0.000 0.271 294 C C 2.730 177.558 174.990 -0.270 0.000 1.399 294 C CA 0.131 58.958 59.018 -0.318 0.000 1.765 294 C CB -0.863 26.422 27.740 -0.759 0.000 1.893 294 C HN 0.605 nan 8.230 nan 0.000 0.531 295 Q N 0.968 120.616 119.800 -0.253 0.000 2.152 295 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 295 Q C 0.564 176.546 176.000 -0.030 0.000 0.985 295 Q CA 1.863 57.567 55.803 -0.164 0.000 0.863 295 Q CB -0.351 28.285 28.738 -0.168 0.000 0.904 295 Q HN 0.536 nan 8.270 nan 0.000 0.422 296 D N 0.477 120.876 120.400 -0.001 0.000 2.368 296 D HA 0.238 4.878 4.640 0.000 0.000 0.218 296 D C 0.000 176.362 176.300 0.103 0.000 1.112 296 D CA -0.065 53.963 54.000 0.047 0.000 0.834 296 D CB 0.361 41.175 40.800 0.023 0.000 0.953 296 D HN 0.229 nan 8.370 nan 0.000 0.505 297 L N 1.371 122.695 121.223 0.169 0.000 2.456 297 L HA 0.082 4.422 4.340 0.000 0.000 0.272 297 L C -1.058 175.927 176.870 0.192 0.000 1.189 297 L CA -1.311 53.662 54.840 0.221 0.000 0.846 297 L CB 0.498 42.775 42.059 0.363 0.000 1.111 297 L HN -0.268 nan 8.230 nan 0.000 0.475 298 P HA -0.134 nan 4.420 nan 0.000 0.216 298 P C 1.325 178.639 177.300 0.022 0.000 1.150 298 P CA 1.271 64.404 63.100 0.056 0.000 0.843 298 P CB 0.112 31.826 31.700 0.024 0.000 0.787 299 C N -2.819 116.468 119.300 -0.021 0.000 2.449 299 C HA 0.015 4.475 4.460 0.000 0.000 0.283 299 C C 1.543 176.335 174.990 -0.330 0.000 1.453 299 C CA 0.469 59.361 59.018 -0.208 0.000 1.779 299 C CB -2.095 25.446 27.740 -0.333 0.000 1.779 299 C HN 0.140 nan 8.230 nan 0.000 0.546 300 F N 1.341 121.312 119.950 0.034 0.000 2.684 300 F HA 0.165 4.692 4.527 -0.000 0.000 0.298 300 F C 1.424 177.243 175.800 0.033 0.000 1.120 300 F CA -0.300 57.731 58.000 0.052 0.000 1.332 300 F CB -0.364 38.670 39.000 0.057 0.000 0.986 300 F HN 0.056 nan 8.300 nan 0.000 0.524 301 S N -0.007 115.771 115.700 0.131 0.000 2.576 301 S HA 0.057 4.527 4.470 0.000 0.000 0.272 301 S C 1.690 176.338 174.600 0.080 0.000 1.352 301 S CA -0.620 57.632 58.200 0.087 0.000 1.021 301 S CB 0.963 64.191 63.200 0.047 0.000 0.887 301 S HN 0.530 nan 8.310 nan 0.000 0.542 302 R N 1.366 121.901 120.500 0.058 0.000 2.103 302 R HA -0.168 4.172 4.340 0.000 0.000 0.242 302 R C 2.042 178.369 176.300 0.045 0.000 1.142 302 R CA 2.075 58.203 56.100 0.047 0.000 0.960 302 R CB -0.463 29.855 30.300 0.030 0.000 0.858 302 R HN 0.914 nan 8.270 nan 0.000 0.439 303 E N 0.588 120.808 120.200 0.034 0.000 2.150 303 E HA -0.180 4.170 4.350 0.000 0.000 0.193 303 E C 1.549 178.164 176.600 0.025 0.000 0.985 303 E CA 0.824 57.239 56.400 0.025 0.000 0.814 303 E CB -0.136 29.572 29.700 0.014 0.000 0.752 303 E HN 0.315 nan 8.360 nan 0.000 0.466 304 K N 1.100 121.514 120.400 0.023 0.000 2.031 304 K HA 0.054 4.374 4.320 0.000 0.000 0.205 304 K C 2.518 179.158 176.600 0.067 0.000 1.049 304 K CA 0.498 56.789 56.287 0.006 0.000 0.939 304 K CB -0.491 31.985 32.500 -0.041 0.000 0.717 304 K HN 0.198 nan 8.250 nan 0.000 0.438 305 L N 0.735 122.033 121.223 0.125 0.000 2.079 305 L HA -0.151 4.189 4.340 0.000 0.000 0.210 305 L C 2.414 179.414 176.870 0.217 0.000 1.081 305 L CA 0.948 55.927 54.840 0.233 0.000 0.752 305 L CB -0.459 41.678 42.059 0.131 0.000 0.896 305 L HN 0.134 nan 8.230 nan 0.000 0.433 306 M N -0.827 118.842 119.600 0.115 0.000 2.549 306 M HA -0.149 4.331 4.480 0.000 0.000 0.260 306 M C 1.801 178.155 176.300 0.090 0.000 1.076 306 M CA 1.376 56.730 55.300 0.090 0.000 1.090 306 M CB -0.758 31.874 32.600 0.053 0.000 1.418 306 M HN 0.382 nan 8.290 nan 0.000 0.486 307 Q N -0.146 119.704 119.800 0.084 0.000 2.360 307 Q HA 0.309 4.649 4.340 0.000 0.000 0.202 307 Q C 0.651 176.685 176.000 0.056 0.000 0.915 307 Q CA 0.236 56.068 55.803 0.048 0.000 0.943 307 Q CB 0.488 29.231 28.738 0.007 0.000 1.064 307 Q HN 0.600 nan 8.270 nan 0.000 0.511 308 G N 1.248 110.131 108.800 0.139 0.000 2.663 308 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 308 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 308 G C -0.958 173.819 174.900 -0.206 0.000 1.288 308 G CA -0.837 44.325 45.100 0.102 0.000 0.836 308 G HN 0.212 nan 8.290 nan 0.000 0.584 309 F N 1.991 121.448 119.950 -0.820 0.000 2.572 309 F HA 0.514 5.041 4.527 0.000 0.000 0.370 309 F C 0.540 176.085 175.800 -0.425 0.000 1.103 309 F CA 0.100 57.489 58.000 -1.018 0.000 1.286 309 F CB 0.696 39.125 39.000 -0.952 0.000 1.105 309 F HN 0.653 nan 8.300 nan 0.000 0.583 310 N N 4.648 122.667 118.700 -1.135 0.000 2.238 310 N HA 0.088 4.828 4.740 0.000 0.000 0.302 310 N C 0.499 175.356 175.510 -1.087 0.000 1.072 310 N CA -0.382 52.186 53.050 -0.803 0.000 0.792 310 N CB 1.717 39.927 38.487 -0.462 0.000 1.425 310 N HN 0.896 nan 8.380 nan 0.000 0.478 311 E N 0.897 120.751 120.200 -0.577 0.000 2.171 311 E HA -0.245 4.105 4.350 0.000 0.000 0.197 311 E C 0.466 176.885 176.600 -0.302 0.000 0.997 311 E CA 1.731 57.931 56.400 -0.332 0.000 0.810 311 E CB 0.207 29.840 29.700 -0.111 0.000 0.738 311 E HN 0.658 nan 8.360 nan 0.000 0.467 312 D N -0.449 119.762 120.400 -0.315 0.000 2.310 312 D HA -0.193 4.447 4.640 0.000 0.000 0.212 312 D C 1.716 177.848 176.300 -0.280 0.000 0.965 312 D CA 0.860 54.720 54.000 -0.233 0.000 0.879 312 D CB -0.307 40.377 40.800 -0.193 0.000 0.921 312 D HN 0.300 nan 8.370 nan 0.000 0.510 313 M N 0.410 119.727 119.600 -0.471 0.000 2.132 313 M HA 0.016 4.496 4.480 0.000 0.000 0.263 313 M C 2.440 178.687 176.300 -0.089 0.000 1.065 313 M CA 1.626 56.589 55.300 -0.562 0.000 1.122 313 M CB -0.270 31.784 32.600 -0.910 0.000 1.365 313 M HN 0.174 nan 8.290 nan 0.000 0.411 314 A N 0.896 123.716 122.820 0.001 0.000 1.902 314 A HA -0.116 4.204 4.320 0.000 0.000 0.217 314 A C 2.118 179.768 177.584 0.110 0.000 1.181 314 A CA 1.422 53.569 52.037 0.185 0.000 0.623 314 A CB -0.914 18.231 19.000 0.242 0.000 0.818 314 A HN 0.433 nan 8.150 nan 0.000 0.443 315 I N -0.711 119.873 120.570 0.024 0.000 2.127 315 I HA -0.304 3.866 4.170 0.000 0.000 0.241 315 I C 2.626 178.762 176.117 0.031 0.000 1.075 315 I CA 2.058 63.366 61.300 0.013 0.000 1.334 315 I CB -0.417 37.566 38.000 -0.030 0.000 1.040 315 I HN 0.513 nan 8.210 nan 0.000 0.405 316 E N 0.952 121.165 120.200 0.021 0.000 2.051 316 E HA -0.239 4.111 4.350 0.000 0.000 0.192 316 E C 2.271 178.955 176.600 0.141 0.000 0.991 316 E CA 1.314 57.747 56.400 0.054 0.000 0.799 316 E CB -0.066 29.658 29.700 0.041 0.000 0.748 316 E HN 0.481 nan 8.360 nan 0.000 0.449 317 A N 0.876 123.851 122.820 0.257 0.000 1.940 317 A HA -0.278 4.042 4.320 0.000 0.000 0.219 317 A C 2.120 179.848 177.584 0.241 0.000 1.176 317 A CA 1.821 54.056 52.037 0.330 0.000 0.631 317 A CB -0.615 18.628 19.000 0.403 0.000 0.814 317 A HN 0.411 nan 8.150 nan 0.000 0.446 318 Q N -0.949 118.954 119.800 0.172 0.000 2.083 318 Q HA -0.213 4.127 4.340 0.000 0.000 0.198 318 Q C 2.234 178.288 176.000 0.089 0.000 0.969 318 Q CA 1.666 57.551 55.803 0.137 0.000 0.838 318 Q CB -0.130 28.667 28.738 0.099 0.000 0.900 318 Q HN 0.789 nan 8.270 nan 0.000 0.436 319 Q N -0.466 119.359 119.800 0.043 0.000 2.079 319 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 319 Q C 1.945 177.896 176.000 -0.081 0.000 0.974 319 Q CA 1.062 56.859 55.803 -0.010 0.000 0.840 319 Q CB 0.283 29.008 28.738 -0.022 0.000 0.898 319 Q HN 0.113 nan 8.270 nan 0.000 0.430 320 K N -0.805 119.502 120.400 -0.155 0.000 2.186 320 K HA -0.004 4.316 4.320 0.000 0.000 0.202 320 K C 0.657 176.791 176.600 -0.776 0.000 1.052 320 K CA 0.947 56.925 56.287 -0.515 0.000 0.965 320 K CB 0.402 32.511 32.500 -0.652 0.000 0.746 320 K HN 0.165 nan 8.250 nan 0.000 0.457 321 F N 0.334 120.356 119.950 0.120 0.000 2.960 321 F HA 0.242 4.769 4.527 -0.000 0.000 0.345 321 F C -0.157 175.814 175.800 0.284 0.000 1.147 321 F CA -0.760 57.342 58.000 0.171 0.000 1.099 321 F CB 0.570 39.637 39.000 0.112 0.000 1.219 321 F HN -0.235 nan 8.300 nan 0.000 0.525 322 K N 0.900 121.490 120.400 0.317 0.000 3.071 322 K HA -0.189 4.131 4.320 0.000 0.000 0.265 322 K C -0.295 176.508 176.600 0.339 0.000 1.060 322 K CA 0.487 56.931 56.287 0.262 0.000 0.767 322 K CB -2.225 30.400 32.500 0.209 0.000 1.241 322 K HN 0.400 nan 8.250 nan 0.000 0.486 323 I N 1.566 122.350 120.570 0.358 0.000 2.371 323 I HA 0.054 4.224 4.170 0.000 0.000 0.290 323 I C 1.329 177.584 176.117 0.229 0.000 1.028 323 I CA -0.398 61.115 61.300 0.355 0.000 1.345 323 I CB 0.727 38.904 38.000 0.295 0.000 1.407 323 I HN 0.126 nan 8.210 nan 0.000 0.501 324 N N 6.671 125.478 118.700 0.178 0.000 2.454 324 N HA -0.047 4.693 4.740 0.000 0.000 0.254 324 N C 1.181 176.669 175.510 -0.036 0.000 1.228 324 N CA 0.023 53.056 53.050 -0.028 0.000 0.900 324 N CB 1.020 39.337 38.487 -0.283 0.000 1.089 324 N HN 0.677 nan 8.380 nan 0.000 0.449 325 K N 2.781 123.174 120.400 -0.012 0.000 2.074 325 K HA -0.294 4.026 4.320 0.000 0.000 0.209 325 K C 1.644 178.253 176.600 0.015 0.000 1.048 325 K CA 1.534 57.852 56.287 0.051 0.000 0.926 325 K CB -0.246 32.283 32.500 0.050 0.000 0.713 325 K HN 0.660 nan 8.250 nan 0.000 0.444 326 Q N 0.654 120.393 119.800 -0.102 0.000 2.124 326 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 326 Q C 1.739 177.767 176.000 0.046 0.000 0.977 326 Q CA 1.884 57.640 55.803 -0.078 0.000 0.850 326 Q CB -0.118 28.545 28.738 -0.124 0.000 0.901 326 Q HN 0.729 nan 8.270 nan 0.000 0.429 327 H N -1.072 118.044 119.070 0.076 0.000 2.428 327 H HA 0.066 4.622 4.556 -0.000 0.000 0.296 327 H C 2.010 177.400 175.328 0.105 0.000 1.062 327 H CA 0.411 56.505 56.048 0.076 0.000 1.350 327 H CB 0.119 29.931 29.762 0.083 0.000 1.403 327 H HN 0.398 nan 8.280 nan 0.000 0.533 328 A N 1.396 124.373 122.820 0.263 0.000 1.972 328 A HA -0.201 4.119 4.320 0.000 0.000 0.219 328 A C 2.245 180.086 177.584 0.428 0.000 1.169 328 A CA 1.528 53.780 52.037 0.359 0.000 0.635 328 A CB -0.333 18.917 19.000 0.416 0.000 0.810 328 A HN 0.169 nan 8.150 nan 0.000 0.446 329 R N 0.298 120.925 120.500 0.213 0.000 2.081 329 R HA -0.042 4.298 4.340 0.000 0.000 0.235 329 R C 2.174 178.553 176.300 0.133 0.000 1.131 329 R CA 1.818 57.895 56.100 -0.038 0.000 0.960 329 R CB -0.604 29.457 30.300 -0.398 0.000 0.856 329 R HN 0.583 nan 8.270 nan 0.000 0.436 330 R N -0.589 119.980 120.500 0.115 0.000 2.091 330 R HA -0.081 4.259 4.340 0.000 0.000 0.238 330 R C 2.250 178.609 176.300 0.097 0.000 1.136 330 R CA 1.595 57.752 56.100 0.095 0.000 0.959 330 R CB -0.650 29.694 30.300 0.073 0.000 0.856 330 R HN 0.058 nan 8.270 nan 0.000 0.437 331 V N 0.622 120.606 119.914 0.117 0.000 2.287 331 V HA -0.318 3.802 4.120 0.000 0.000 0.248 331 V C 2.039 178.205 176.094 0.121 0.000 1.053 331 V CA 2.040 64.355 62.300 0.025 0.000 1.027 331 V CB -0.645 31.124 31.823 -0.091 0.000 0.646 331 V HN 0.339 nan 8.190 nan 0.000 0.447 332 Y N 1.359 121.842 120.300 0.306 0.000 2.097 332 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 332 Y C 2.621 178.646 175.900 0.209 0.000 1.152 332 Y CA 2.204 60.549 58.100 0.409 0.000 1.136 332 Y CB -0.297 38.524 38.460 0.602 0.000 0.975 332 Y HN 0.267 nan 8.280 nan 0.000 0.498 333 E N 0.625 120.830 120.200 0.008 0.000 2.058 333 E HA -0.224 4.126 4.350 0.000 0.000 0.194 333 E C 2.369 178.874 176.600 -0.159 0.000 0.997 333 E CA 1.917 58.244 56.400 -0.122 0.000 0.801 333 E CB -0.532 29.196 29.700 0.047 0.000 0.746 333 E HN 0.650 nan 8.360 nan 0.000 0.450 334 I N 0.787 121.302 120.570 -0.092 0.000 2.202 334 I HA -0.255 3.915 4.170 0.000 0.000 0.242 334 I C 2.546 178.593 176.117 -0.117 0.000 1.091 334 I CA 0.826 62.074 61.300 -0.088 0.000 1.368 334 I CB -0.254 37.702 38.000 -0.074 0.000 1.058 334 I HN 0.023 nan 8.210 nan 0.000 0.410 335 L N 0.013 121.155 121.223 -0.134 0.000 2.083 335 L HA -0.188 4.152 4.340 0.000 0.000 0.209 335 L C 2.793 179.577 176.870 -0.143 0.000 1.083 335 L CA 1.054 55.824 54.840 -0.117 0.000 0.752 335 L CB -0.579 41.440 42.059 -0.066 0.000 0.899 335 L HN 0.217 nan 8.230 nan 0.000 0.433 336 R N 0.540 120.870 120.500 -0.283 0.000 2.081 336 R HA -0.156 4.184 4.340 0.000 0.000 0.235 336 R C 2.250 178.468 176.300 -0.137 0.000 1.131 336 R CA 1.440 57.380 56.100 -0.266 0.000 0.960 336 R CB -0.437 29.569 30.300 -0.491 0.000 0.856 336 R HN 0.365 nan 8.270 nan 0.000 0.436 337 L N 0.574 121.722 121.223 -0.125 0.000 2.131 337 L HA -0.203 4.137 4.340 0.000 0.000 0.210 337 L C 2.402 179.240 176.870 -0.053 0.000 1.092 337 L CA 0.599 55.397 54.840 -0.070 0.000 0.759 337 L CB -0.308 41.716 42.059 -0.058 0.000 0.903 337 L HN 0.188 nan 8.230 nan 0.000 0.435 338 L N -1.301 119.885 121.223 -0.063 0.000 2.240 338 L HA -0.047 4.293 4.340 0.000 0.000 0.211 338 L C 1.945 178.794 176.870 -0.035 0.000 1.106 338 L CA 1.262 56.074 54.840 -0.048 0.000 0.793 338 L CB 0.045 42.069 42.059 -0.058 0.000 0.927 338 L HN -0.040 nan 8.230 nan 0.000 0.446 339 V N -0.846 119.046 119.914 -0.035 0.000 3.649 339 V HA 0.121 4.241 4.120 0.000 0.000 0.275 339 V C 0.887 176.973 176.094 -0.013 0.000 1.281 339 V CA 0.908 63.197 62.300 -0.019 0.000 1.143 339 V CB -0.408 31.408 31.823 -0.012 0.000 0.892 339 V HN 0.714 nan 8.190 nan 0.000 0.441 340 T N -1.452 113.092 114.554 -0.017 0.000 2.883 340 T HA 0.649 4.999 4.350 0.000 0.000 0.284 340 T C -0.831 173.864 174.700 -0.010 0.000 1.041 340 T CA -0.520 61.574 62.100 -0.010 0.000 1.007 340 T CB 2.105 70.968 68.868 -0.009 0.000 1.220 340 T HN 0.332 nan 8.240 nan 0.000 0.552 341 D N 0.000 120.397 120.400 -0.005 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683