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 1vyu_1_B DATA FIRST_RESID 31 DATA SEQUENCE VSLEEDRESA RREVESQAQQ QLERAKHKPV AFAVRTNVSY CGVLDEECPV DATA SEQUENCE QGSGVNFEAK DFLHIKEKYS NDWWIGRLVK EGGDIAFIPS PQRLESIRLK DATA SEQUENCE QEQKARRSGN XXXXXXXXXX XXXXXXXXXX XXXXXXHVPP YDVVPSXRPV DATA SEQUENCE VLVGPSLKGY EVTDXXQKAL FDFLKHRFDG RISITRVTAD LSLAKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSSIAEV QSEIERIFEL AKSLQLVVLD ADTINHPAQL DATA SEQUENCE AKTSLAPIIV FVKVSSPKVL QRLIRSRGKS QXKHLTVQXX AYDKLVQCPP DATA SEQUENCE ESFDVILDEN QLDDACEHLA EYLEVYWRAT HH 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.095 176.094 0.002 0.000 1.182 31 V CA 0.000 62.301 62.300 0.002 0.000 1.235 31 V CB 0.000 31.824 31.823 0.002 0.000 1.184 32 S N 3.313 119.014 115.700 0.002 0.000 2.655 32 S HA 0.671 5.980 4.470 1.398 0.000 0.265 32 S C 0.135 174.737 174.600 0.003 0.000 1.240 32 S CA -0.371 57.830 58.200 0.002 0.000 0.986 32 S CB 1.569 64.771 63.200 0.002 0.000 0.985 32 S HN 0.764 nan 8.310 nan 0.000 0.562 33 L N 0.579 121.804 121.223 0.003 0.000 2.667 33 L HA 0.372 5.551 4.340 1.398 0.000 0.232 33 L C 1.851 178.724 176.870 0.004 0.000 1.138 33 L CA 0.532 55.375 54.840 0.004 0.000 0.921 33 L CB -0.781 41.280 42.059 0.004 0.000 1.180 33 L HN 0.687 nan 8.230 nan 0.000 0.487 34 E N 0.019 120.221 120.200 0.003 0.000 2.160 34 E HA -0.270 4.919 4.350 1.398 0.000 0.195 34 E C 1.689 178.291 176.600 0.002 0.000 0.991 34 E CA 1.052 57.454 56.400 0.003 0.000 0.810 34 E CB 0.208 29.909 29.700 0.002 0.000 0.742 34 E HN 0.633 nan 8.360 nan 0.000 0.466 35 E N 0.622 120.824 120.200 0.003 0.000 2.072 35 E HA -0.165 5.024 4.350 1.398 0.000 0.190 35 E C 1.256 177.858 176.600 0.003 0.000 0.982 35 E CA 1.002 57.404 56.400 0.003 0.000 0.803 35 E CB 0.172 29.874 29.700 0.003 0.000 0.755 35 E HN 0.077 nan 8.360 nan 0.000 0.453 36 D N 0.314 120.716 120.400 0.004 0.000 2.144 36 D HA -0.121 5.358 4.640 1.398 0.000 0.200 36 D C 2.053 178.356 176.300 0.005 0.000 0.978 36 D CA 0.764 54.767 54.000 0.005 0.000 0.833 36 D CB -0.151 40.652 40.800 0.005 0.000 0.961 36 D HN 0.182 nan 8.370 nan 0.000 0.470 37 R N 0.395 120.898 120.500 0.005 0.000 2.073 37 R HA -0.122 5.057 4.340 1.398 0.000 0.234 37 R C 2.159 178.461 176.300 0.004 0.000 1.134 37 R CA 1.055 57.158 56.100 0.005 0.000 0.952 37 R CB -0.143 30.160 30.300 0.005 0.000 0.850 37 R HN 0.064 nan 8.270 nan 0.000 0.433 38 E N 0.666 120.867 120.200 0.003 0.000 2.077 38 E HA -0.111 5.078 4.350 1.398 0.000 0.193 38 E C 1.803 178.404 176.600 0.002 0.000 0.989 38 E CA 1.703 58.104 56.400 0.001 0.000 0.800 38 E CB -0.002 29.699 29.700 0.000 0.000 0.746 38 E HN 0.101 nan 8.360 nan 0.000 0.452 39 S N -0.012 115.691 115.700 0.004 0.000 2.355 39 S HA -0.074 5.235 4.470 1.398 0.000 0.222 39 S C 2.037 176.641 174.600 0.007 0.000 1.031 39 S CA 0.945 59.148 58.200 0.005 0.000 0.993 39 S CB -0.440 62.763 63.200 0.005 0.000 0.859 39 S HN 0.493 nan 8.310 nan 0.000 0.453 40 A N 1.532 124.356 122.820 0.008 0.000 1.972 40 A HA -0.079 5.080 4.320 1.398 0.000 0.219 40 A C 2.103 179.694 177.584 0.011 0.000 1.169 40 A CA 1.464 53.507 52.037 0.010 0.000 0.635 40 A CB -0.430 18.576 19.000 0.011 0.000 0.810 40 A HN 0.365 nan 8.150 nan 0.000 0.446 41 R N -0.634 119.869 120.500 0.006 0.000 2.066 41 R HA -0.046 5.133 4.340 1.398 0.000 0.232 41 R C 2.460 178.759 176.300 -0.001 0.000 1.131 41 R CA 1.618 57.719 56.100 0.001 0.000 0.955 41 R CB -0.208 30.089 30.300 -0.004 0.000 0.851 41 R HN 0.523 nan 8.270 nan 0.000 0.432 42 R N 0.045 120.545 120.500 0.000 0.000 2.081 42 R HA -0.131 5.048 4.340 1.398 0.000 0.235 42 R C 2.120 178.424 176.300 0.008 0.000 1.131 42 R CA 1.829 57.930 56.100 0.000 0.000 0.960 42 R CB -0.132 30.169 30.300 0.002 0.000 0.856 42 R HN 0.357 nan 8.270 nan 0.000 0.436 43 E N -0.032 120.176 120.200 0.013 0.000 2.106 43 E HA -0.128 5.061 4.350 1.398 0.000 0.192 43 E C 1.977 178.596 176.600 0.032 0.000 0.984 43 E CA 1.140 57.552 56.400 0.021 0.000 0.806 43 E CB 0.077 29.788 29.700 0.019 0.000 0.750 43 E HN 0.088 nan 8.360 nan 0.000 0.458 44 V N 1.425 121.358 119.914 0.031 0.000 2.427 44 V HA -0.234 4.725 4.120 1.398 0.000 0.248 44 V C 2.343 178.469 176.094 0.052 0.000 1.051 44 V CA 1.893 64.224 62.300 0.052 0.000 1.048 44 V CB -0.353 31.498 31.823 0.047 0.000 0.666 44 V HN 0.280 nan 8.190 nan 0.000 0.456 45 E N -0.099 120.108 120.200 0.011 0.000 2.072 45 E HA -0.226 4.963 4.350 1.398 0.000 0.191 45 E C 2.426 179.035 176.600 0.014 0.000 0.985 45 E CA 1.438 57.828 56.400 -0.018 0.000 0.801 45 E CB -0.174 29.504 29.700 -0.037 0.000 0.750 45 E HN 0.504 nan 8.360 nan 0.000 0.452 46 S N -0.174 115.541 115.700 0.025 0.000 2.356 46 S HA -0.173 5.136 4.470 1.398 0.000 0.223 46 S C 1.993 176.627 174.600 0.058 0.000 1.032 46 S CA 1.224 59.444 58.200 0.034 0.000 1.005 46 S CB -0.148 63.068 63.200 0.027 0.000 0.867 46 S HN 0.292 nan 8.310 nan 0.000 0.449 47 Q N 0.565 120.411 119.800 0.075 0.000 2.224 47 Q HA 0.067 5.246 4.340 1.398 0.000 0.203 47 Q C 2.376 178.479 176.000 0.172 0.000 0.970 47 Q CA 1.285 57.152 55.803 0.107 0.000 0.865 47 Q CB -0.714 28.089 28.738 0.108 0.000 0.922 47 Q HN 0.673 nan 8.270 nan 0.000 0.445 48 A N 0.700 123.629 122.820 0.181 0.000 1.897 48 A HA -0.185 4.974 4.320 1.398 0.000 0.215 48 A C 2.071 179.793 177.584 0.230 0.000 1.181 48 A CA 1.340 53.524 52.037 0.245 0.000 0.620 48 A CB -0.457 18.544 19.000 0.003 0.000 0.821 48 A HN 0.367 nan 8.150 nan 0.000 0.443 49 Q N -1.180 118.697 119.800 0.129 0.000 2.170 49 Q HA -0.257 4.922 4.340 1.398 0.000 0.203 49 Q C 2.141 178.174 176.000 0.055 0.000 0.976 49 Q CA 1.830 57.686 55.803 0.088 0.000 0.858 49 Q CB -0.065 28.702 28.738 0.048 0.000 0.907 49 Q HN 0.643 nan 8.270 nan 0.000 0.433 50 Q N 0.150 119.990 119.800 0.067 0.000 2.269 50 Q HA -0.105 5.073 4.340 1.398 0.000 0.201 50 Q C 1.604 177.634 176.000 0.051 0.000 0.946 50 Q CA 1.296 57.128 55.803 0.049 0.000 0.877 50 Q CB 0.102 28.872 28.738 0.052 0.000 0.963 50 Q HN 0.428 nan 8.270 nan 0.000 0.472 51 Q N -0.903 118.953 119.800 0.093 0.000 2.230 51 Q HA -0.081 5.097 4.340 1.398 0.000 0.202 51 Q C 1.547 177.544 176.000 -0.004 0.000 0.963 51 Q CA 0.695 56.556 55.803 0.098 0.000 0.866 51 Q CB 0.068 28.948 28.738 0.236 0.000 0.931 51 Q HN 0.400 nan 8.270 nan 0.000 0.452 52 L N 0.759 121.937 121.223 -0.075 0.000 2.072 52 L HA -0.103 5.076 4.340 1.398 0.000 0.205 52 L C 2.045 178.824 176.870 -0.151 0.000 1.079 52 L CA 1.692 56.392 54.840 -0.234 0.000 0.752 52 L CB -0.267 41.617 42.059 -0.292 0.000 0.906 52 L HN 0.144 nan 8.230 nan 0.000 0.436 53 E N -0.200 119.952 120.200 -0.080 0.000 2.077 53 E HA -0.201 4.988 4.350 1.398 0.000 0.193 53 E C 2.356 178.926 176.600 -0.049 0.000 0.989 53 E CA 1.005 57.369 56.400 -0.060 0.000 0.800 53 E CB -0.149 29.540 29.700 -0.018 0.000 0.746 53 E HN 0.482 nan 8.360 nan 0.000 0.452 54 R N 0.125 120.611 120.500 -0.024 0.000 2.152 54 R HA -0.033 5.145 4.340 1.398 0.000 0.232 54 R C 2.030 178.314 176.300 -0.027 0.000 1.117 54 R CA 0.996 57.094 56.100 -0.004 0.000 0.981 54 R CB -0.072 30.238 30.300 0.015 0.000 0.870 54 R HN 0.041 nan 8.270 nan 0.000 0.451 55 A N 0.561 123.340 122.820 -0.070 0.000 2.178 55 A HA -0.033 5.126 4.320 1.398 0.000 0.211 55 A C 1.798 179.291 177.584 -0.152 0.000 1.157 55 A CA 0.308 52.288 52.037 -0.094 0.000 0.780 55 A CB -0.086 18.849 19.000 -0.109 0.000 0.828 55 A HN 0.135 nan 8.150 nan 0.000 0.476 56 K N -0.541 119.730 120.400 -0.214 0.000 2.173 56 K HA -0.229 4.930 4.320 1.398 0.000 0.207 56 K C 0.420 176.666 176.600 -0.590 0.000 1.046 56 K CA 1.949 57.989 56.287 -0.410 0.000 0.929 56 K CB -0.200 32.006 32.500 -0.489 0.000 0.720 56 K HN 0.757 nan 8.250 nan 0.000 0.453 57 H N -1.060 117.978 119.070 -0.054 0.000 2.567 57 H HA 0.243 5.637 4.556 1.397 0.000 0.267 57 H C -0.701 174.593 175.328 -0.057 0.000 1.148 57 H CA -0.529 55.487 56.048 -0.052 0.000 1.031 57 H CB 0.740 30.480 29.762 -0.037 0.000 1.691 57 H HN -0.058 nan 8.280 nan 0.000 0.588 58 K N 1.541 121.934 120.400 -0.011 0.000 2.107 58 K HA 0.222 5.381 4.320 1.398 0.000 0.251 58 K C -2.430 174.134 176.600 -0.060 0.000 1.012 58 K CA -1.737 54.534 56.287 -0.027 0.000 0.920 58 K CB 0.372 32.845 32.500 -0.045 0.000 1.033 58 K HN 0.020 nan 8.250 nan 0.000 0.478 59 P HA 0.019 nan 4.420 nan 0.000 0.272 59 P C -0.888 176.325 177.300 -0.144 0.000 1.223 59 P CA -0.374 62.669 63.100 -0.096 0.000 0.784 59 P CB 0.510 32.169 31.700 -0.069 0.000 0.923 60 V N 2.678 122.466 119.914 -0.210 0.000 2.415 60 V HA 0.115 5.073 4.120 1.398 0.000 0.267 60 V C 1.468 177.438 176.094 -0.208 0.000 1.042 60 V CA 0.686 62.809 62.300 -0.295 0.000 1.000 60 V CB -0.112 31.398 31.823 -0.521 0.000 1.015 60 V HN 0.721 nan 8.190 nan 0.000 0.478 61 A N 6.197 128.907 122.820 -0.184 0.000 1.872 61 A HA 0.252 5.411 4.320 1.398 0.000 0.214 61 A C 0.644 178.292 177.584 0.107 0.000 1.187 61 A CA 1.386 53.401 52.037 -0.035 0.000 0.614 61 A CB -0.028 18.978 19.000 0.010 0.000 0.826 61 A HN 1.035 nan 8.150 nan 0.000 0.442 62 F N -5.084 114.771 119.950 -0.159 0.000 2.741 62 F HA 0.720 6.079 4.527 1.387 0.000 0.311 62 F C -0.698 175.057 175.800 -0.075 0.000 1.149 62 F CA -1.097 56.841 58.000 -0.103 0.000 0.930 62 F CB 0.742 39.686 39.000 -0.093 0.000 1.312 62 F HN 0.181 nan 8.300 nan 0.000 0.450 63 A N 1.354 124.280 122.820 0.177 0.000 2.356 63 A HA 0.948 6.107 4.320 1.398 0.000 0.323 63 A C -0.963 176.775 177.584 0.256 0.000 1.119 63 A CA -0.359 51.779 52.037 0.167 0.000 0.790 63 A CB 1.655 20.807 19.000 0.253 0.000 1.273 63 A HN 2.015 nan 8.150 nan 0.000 0.452 64 V N -0.926 119.078 119.914 0.151 0.000 3.007 64 V HA 0.825 5.784 4.120 1.398 0.000 0.311 64 V C -0.537 175.559 176.094 0.002 0.000 1.120 64 V CA -1.011 61.360 62.300 0.118 0.000 0.980 64 V CB 1.743 33.584 31.823 0.031 0.000 1.033 64 V HN 1.089 nan 8.190 nan 0.000 0.429 65 R N 1.685 122.156 120.500 -0.049 0.000 2.445 65 R HA 0.678 5.857 4.340 1.398 0.000 0.308 65 R C 0.037 176.235 176.300 -0.169 0.000 0.961 65 R CA 0.169 56.050 56.100 -0.364 0.000 0.862 65 R CB 1.795 31.851 30.300 -0.406 0.000 1.144 65 R HN 1.137 nan 8.270 nan 0.000 0.447 66 T N 0.639 115.047 114.554 -0.244 0.000 2.904 66 T HA 0.236 5.424 4.350 1.398 0.000 0.290 66 T C 0.416 175.092 174.700 -0.040 0.000 1.018 66 T CA -0.725 61.331 62.100 -0.074 0.000 1.075 66 T CB 1.072 69.791 68.868 -0.248 0.000 0.986 66 T HN 0.597 nan 8.240 nan 0.000 0.523 67 N N 0.319 119.026 118.700 0.011 0.000 2.171 67 N HA 0.213 5.792 4.740 1.398 0.000 0.212 67 N C 0.093 175.627 175.510 0.039 0.000 1.184 67 N CA 0.142 53.198 53.050 0.010 0.000 0.888 67 N CB 1.037 39.521 38.487 -0.005 0.000 1.038 67 N HN 0.730 nan 8.380 nan 0.000 0.517 68 V N -1.842 118.130 119.914 0.097 0.000 3.160 68 V HA 0.737 5.695 4.120 1.398 0.000 0.310 68 V C 0.091 176.352 176.094 0.278 0.000 1.181 68 V CA -1.027 61.349 62.300 0.127 0.000 1.047 68 V CB 1.560 33.419 31.823 0.060 0.000 1.068 68 V HN 0.074 nan 8.190 nan 0.000 0.441 69 S N 0.688 116.492 115.700 0.172 0.000 2.687 69 S HA 0.847 6.156 4.470 1.398 0.000 0.283 69 S C -0.971 173.613 174.600 -0.027 0.000 1.170 69 S CA -0.477 57.802 58.200 0.132 0.000 1.008 69 S CB 1.475 64.711 63.200 0.060 0.000 1.026 69 S HN 1.845 nan 8.310 nan 0.000 0.541 70 Y N -0.285 119.715 120.300 -0.500 0.000 2.436 70 Y HA 0.462 5.851 4.550 1.400 0.000 0.327 70 Y C -1.348 174.286 175.900 -0.444 0.000 1.138 70 Y CA -1.197 56.554 58.100 -0.581 0.000 1.042 70 Y CB 1.245 39.099 38.460 -1.009 0.000 1.302 70 Y HN 1.051 nan 8.280 nan 0.000 0.439 71 C N 6.259 125.050 119.300 -0.849 0.000 2.248 71 C HA 0.515 5.814 4.460 1.398 0.000 0.320 71 C C 1.551 176.039 174.990 -0.837 0.000 1.065 71 C CA 0.451 59.090 59.018 -0.631 0.000 1.558 71 C CB -1.296 26.241 27.740 -0.337 0.000 1.787 71 C HN 1.154 nan 8.230 nan 0.000 0.426 72 G N 2.606 110.907 108.800 -0.832 0.000 2.462 72 G HA2 -0.174 4.625 3.960 1.398 0.000 0.220 72 G HA3 -0.174 4.625 3.960 1.398 0.000 0.220 72 G C 1.501 176.306 174.900 -0.158 0.000 1.121 72 G CA 1.617 46.479 45.100 -0.397 0.000 0.758 72 G HN 1.128 nan 8.290 nan 0.000 0.559 73 V N -1.556 118.269 119.914 -0.149 0.000 2.913 73 V HA 0.133 5.092 4.120 1.398 0.000 0.260 73 V C 2.240 178.279 176.094 -0.092 0.000 1.098 73 V CA 1.214 63.462 62.300 -0.088 0.000 1.121 73 V CB -0.323 31.459 31.823 -0.069 0.000 0.714 73 V HN 0.327 nan 8.190 nan 0.000 0.487 74 L N -0.206 120.936 121.223 -0.135 0.000 2.616 74 L HA 0.374 5.553 4.340 1.398 0.000 0.229 74 L C 0.703 177.530 176.870 -0.071 0.000 1.110 74 L CA 0.076 54.854 54.840 -0.103 0.000 0.884 74 L CB 0.061 42.049 42.059 -0.119 0.000 1.115 74 L HN 0.242 nan 8.230 nan 0.000 0.481 75 D N 1.159 121.523 120.400 -0.059 0.000 2.336 75 D HA 0.023 5.502 4.640 1.398 0.000 0.249 75 D C 0.849 177.182 176.300 0.056 0.000 1.213 75 D CA 0.173 54.206 54.000 0.057 0.000 0.870 75 D CB 1.100 42.042 40.800 0.238 0.000 1.076 75 D HN 0.168 nan 8.370 nan 0.000 0.483 76 E N 2.055 122.281 120.200 0.043 0.000 2.418 76 E HA -0.086 5.103 4.350 1.398 0.000 0.197 76 E C 0.766 177.379 176.600 0.022 0.000 1.026 76 E CA 0.539 56.948 56.400 0.015 0.000 0.862 76 E CB 0.398 30.104 29.700 0.011 0.000 0.799 76 E HN 0.602 nan 8.360 nan 0.000 0.518 77 E N 0.139 120.405 120.200 0.110 0.000 2.489 77 E HA -0.003 5.186 4.350 1.398 0.000 0.193 77 E C 0.258 176.846 176.600 -0.020 0.000 1.057 77 E CA -0.287 56.208 56.400 0.158 0.000 0.866 77 E CB 0.240 30.134 29.700 0.323 0.000 0.916 77 E HN 0.104 nan 8.360 nan 0.000 0.500 78 C N 2.269 121.419 119.300 -0.250 0.000 2.633 78 C HA 0.031 5.330 4.460 1.398 0.000 0.415 78 C C -0.962 173.508 174.990 -0.867 0.000 1.393 78 C CA -1.412 57.045 59.018 -0.935 0.000 1.700 78 C CB 0.327 27.768 27.740 -0.498 0.000 2.541 78 C HN 0.189 nan 8.230 nan 0.000 0.603 79 P HA -0.075 nan 4.420 nan 0.000 0.217 79 P C -0.274 176.624 177.300 -0.670 0.000 1.148 79 P CA 1.272 63.723 63.100 -1.082 0.000 0.828 79 P CB 0.067 30.623 31.700 -1.907 0.000 0.783 80 V N 0.531 120.100 119.914 -0.575 0.000 2.482 80 V HA 0.113 5.072 4.120 1.398 0.000 0.295 80 V C -0.034 175.975 176.094 -0.141 0.000 1.026 80 V CA -1.017 61.159 62.300 -0.207 0.000 0.856 80 V CB 1.311 33.140 31.823 0.011 0.000 1.001 80 V HN 0.040 nan 8.190 nan 0.000 0.424 81 Q N 3.200 122.931 119.800 -0.114 0.000 2.247 81 Q HA 0.363 5.542 4.340 1.398 0.000 0.288 81 Q C 1.032 177.005 176.000 -0.045 0.000 1.079 81 Q CA 0.664 56.419 55.803 -0.080 0.000 0.932 81 Q CB 0.247 28.947 28.738 -0.063 0.000 1.133 81 Q HN 1.255 nan 8.270 nan 0.000 0.377 82 G N 2.435 111.214 108.800 -0.036 0.000 2.199 82 G HA2 -0.373 4.426 3.960 1.398 0.000 0.254 82 G HA3 -0.373 4.426 3.960 1.398 0.000 0.254 82 G C 0.653 175.555 174.900 0.004 0.000 0.982 82 G CA 0.372 45.462 45.100 -0.016 0.000 0.632 82 G HN 1.041 nan 8.290 nan 0.000 0.529 83 S N 0.214 115.925 115.700 0.018 0.000 2.597 83 S HA 0.578 5.886 4.470 1.398 0.000 0.224 83 S C 1.312 175.971 174.600 0.098 0.000 0.955 83 S CA 0.860 59.094 58.200 0.057 0.000 0.933 83 S CB 0.475 63.739 63.200 0.108 0.000 0.788 83 S HN 1.531 nan 8.310 nan 0.000 0.488 84 G N 0.734 109.581 108.800 0.079 0.000 2.634 84 G HA2 0.494 5.293 3.960 1.398 0.000 0.255 84 G HA3 0.494 5.293 3.960 1.398 0.000 0.255 84 G C -0.748 174.256 174.900 0.174 0.000 1.205 84 G CA -0.418 44.773 45.100 0.152 0.000 0.884 84 G HN 0.424 nan 8.290 nan 0.000 0.549 85 V N 0.530 120.620 119.914 0.293 0.000 2.667 85 V HA 0.503 5.462 4.120 1.398 0.000 0.308 85 V C -0.636 175.599 176.094 0.236 0.000 1.048 85 V CA -1.149 61.319 62.300 0.281 0.000 0.928 85 V CB 1.816 33.867 31.823 0.378 0.000 1.004 85 V HN 0.758 nan 8.190 nan 0.000 0.444 86 N N 5.599 124.392 118.700 0.155 0.000 2.354 86 N HA 0.607 6.186 4.740 1.398 0.000 0.287 86 N C -1.466 174.145 175.510 0.169 0.000 1.016 86 N CA -0.123 52.943 53.050 0.026 0.000 0.871 86 N CB 2.120 40.597 38.487 -0.018 0.000 1.299 86 N HN 0.605 nan 8.380 nan 0.000 0.482 87 F N -0.592 119.453 119.950 0.159 0.000 2.662 87 F HA 0.606 5.976 4.527 1.405 0.000 0.312 87 F C -0.574 175.293 175.800 0.111 0.000 1.113 87 F CA -1.012 57.069 58.000 0.134 0.000 0.951 87 F CB 1.116 40.209 39.000 0.155 0.000 1.344 87 F HN 0.058 nan 8.300 nan 0.000 0.462 88 E N 0.929 121.384 120.200 0.424 0.000 2.281 88 E HA 0.654 5.843 4.350 1.398 0.000 0.257 88 E C -0.542 176.234 176.600 0.293 0.000 0.971 88 E CA -1.100 55.465 56.400 0.274 0.000 0.839 88 E CB 1.987 31.781 29.700 0.156 0.000 1.238 88 E HN 0.959 nan 8.360 nan 0.000 0.412 89 A N 1.067 123.996 122.820 0.182 0.000 2.483 89 A HA 0.178 5.337 4.320 1.398 0.000 0.238 89 A C 0.266 177.869 177.584 0.033 0.000 1.070 89 A CA 0.204 52.306 52.037 0.107 0.000 0.770 89 A CB -0.005 19.038 19.000 0.071 0.000 1.008 89 A HN 0.621 nan 8.150 nan 0.000 0.497 90 K N -0.581 119.783 120.400 -0.060 0.000 3.553 90 K HA -0.117 5.042 4.320 1.398 0.000 0.303 90 K C -0.351 176.079 176.600 -0.283 0.000 1.327 90 K CA 1.594 57.787 56.287 -0.156 0.000 0.983 90 K CB -1.880 30.597 32.500 -0.037 0.000 1.275 90 K HN 0.873 nan 8.250 nan 0.000 0.453 91 D N -0.664 119.610 120.400 -0.209 0.000 2.358 91 D HA 0.387 5.866 4.640 1.398 0.000 0.244 91 D C 0.048 176.080 176.300 -0.446 0.000 1.163 91 D CA 0.099 53.999 54.000 -0.166 0.000 0.945 91 D CB 0.290 41.090 40.800 0.001 0.000 1.152 91 D HN -0.085 nan 8.370 nan 0.000 0.451 92 F N 0.165 120.075 119.950 -0.067 0.000 2.469 92 F HA 0.475 5.835 4.527 1.388 0.000 0.332 92 F C -0.032 175.665 175.800 -0.173 0.000 1.103 92 F CA -0.768 57.170 58.000 -0.103 0.000 0.979 92 F CB 1.078 40.039 39.000 -0.065 0.000 1.137 92 F HN -0.089 nan 8.300 nan 0.000 0.463 93 L N 2.848 124.048 121.223 -0.038 0.000 2.381 93 L HA 0.481 5.659 4.340 1.398 0.000 0.268 93 L C -0.910 175.937 176.870 -0.037 0.000 0.997 93 L CA -0.738 54.037 54.840 -0.108 0.000 0.818 93 L CB 2.282 44.210 42.059 -0.218 0.000 1.310 93 L HN 0.624 nan 8.230 nan 0.000 0.416 94 H N 3.668 122.646 119.070 -0.155 0.000 2.581 94 H HA 0.401 5.795 4.556 1.396 0.000 0.308 94 H C -0.629 174.517 175.328 -0.304 0.000 1.040 94 H CA -0.954 54.961 56.048 -0.222 0.000 1.231 94 H CB 1.480 31.121 29.762 -0.201 0.000 1.396 94 H HN 0.239 nan 8.280 nan 0.000 0.467 95 I N 4.037 124.356 120.570 -0.418 0.000 2.325 95 I HA 0.043 5.052 4.170 1.398 0.000 0.291 95 I C 0.948 176.751 176.117 -0.523 0.000 1.019 95 I CA -0.053 60.883 61.300 -0.606 0.000 1.302 95 I CB 1.337 38.529 38.000 -1.347 0.000 1.401 95 I HN 0.664 nan 8.210 nan 0.000 0.485 96 K N 3.768 123.984 120.400 -0.306 0.000 2.348 96 K HA 0.206 5.365 4.320 1.398 0.000 0.194 96 K C 0.443 176.947 176.600 -0.160 0.000 1.052 96 K CA 0.280 56.437 56.287 -0.218 0.000 1.004 96 K CB 1.199 33.603 32.500 -0.159 0.000 0.873 96 K HN 0.646 nan 8.250 nan 0.000 0.523 97 E N 0.686 120.803 120.200 -0.140 0.000 2.396 97 E HA 0.135 5.324 4.350 1.398 0.000 0.280 97 E C -1.936 174.676 176.600 0.020 0.000 1.065 97 E CA -0.647 55.723 56.400 -0.050 0.000 0.831 97 E CB 1.800 31.502 29.700 0.002 0.000 1.272 97 E HN -0.127 nan 8.360 nan 0.000 0.443 98 K N 2.853 123.298 120.400 0.074 0.000 2.265 98 K HA 0.186 5.344 4.320 1.398 0.000 0.267 98 K C -0.490 176.311 176.600 0.335 0.000 0.994 98 K CA -0.291 56.128 56.287 0.220 0.000 0.860 98 K CB 0.698 33.284 32.500 0.143 0.000 1.099 98 K HN 0.572 nan 8.250 nan 0.000 0.448 99 Y N 3.328 123.842 120.300 0.356 0.000 2.343 99 Y HA 0.061 5.449 4.550 1.397 0.000 0.294 99 Y C 0.313 176.393 175.900 0.301 0.000 1.122 99 Y CA 1.238 59.543 58.100 0.342 0.000 1.173 99 Y CB 0.590 39.355 38.460 0.508 0.000 1.077 99 Y HN 0.681 nan 8.280 nan 0.000 0.542 100 S N -1.764 114.200 115.700 0.440 0.000 2.703 100 S HA 0.240 5.549 4.470 1.398 0.000 0.273 100 S C -0.075 174.691 174.600 0.278 0.000 1.178 100 S CA -0.554 57.798 58.200 0.252 0.000 0.838 100 S CB 0.536 63.884 63.200 0.246 0.000 1.178 100 S HN 0.163 nan 8.310 nan 0.000 0.494 101 N N 1.189 119.987 118.700 0.164 0.000 2.094 101 N HA -0.084 5.494 4.740 1.398 0.000 0.191 101 N C 0.680 176.191 175.510 0.002 0.000 1.023 101 N CA 1.928 55.039 53.050 0.102 0.000 0.857 101 N CB -0.611 37.908 38.487 0.053 0.000 1.013 101 N HN 0.613 nan 8.380 nan 0.000 0.426 102 D N -1.450 118.921 120.400 -0.049 0.000 2.305 102 D HA 0.037 5.516 4.640 1.398 0.000 0.206 102 D C -0.212 175.642 176.300 -0.743 0.000 0.974 102 D CA 0.406 54.154 54.000 -0.419 0.000 0.871 102 D CB 0.188 40.718 40.800 -0.449 0.000 0.947 102 D HN 0.228 nan 8.370 nan 0.000 0.516 103 W N -0.231 121.170 121.300 0.168 0.000 2.785 103 W HA 0.404 5.903 4.660 1.397 0.000 0.333 103 W C -0.482 176.346 176.519 0.515 0.000 1.062 103 W CA -1.097 56.404 57.345 0.262 0.000 1.233 103 W CB 1.018 30.657 29.460 0.298 0.000 1.413 103 W HN -0.282 nan 8.180 nan 0.000 0.489 104 W N 2.547 124.131 121.300 0.473 0.000 2.671 104 W HA 0.752 6.253 4.660 1.401 0.000 0.360 104 W C -0.605 176.074 176.519 0.266 0.000 1.128 104 W CA -2.159 55.370 57.345 0.307 0.000 1.184 104 W CB 0.657 30.216 29.460 0.165 0.000 1.415 104 W HN -0.011 nan 8.180 nan 0.000 0.604 105 I N 1.227 121.980 120.570 0.306 0.000 2.498 105 I HA 0.738 5.746 4.170 1.398 0.000 0.290 105 I C 0.487 176.585 176.117 -0.032 0.000 1.032 105 I CA -0.254 61.058 61.300 0.020 0.000 1.073 105 I CB 1.712 39.631 38.000 -0.134 0.000 1.251 105 I HN 0.491 nan 8.210 nan 0.000 0.426 106 G N 5.261 114.028 108.800 -0.056 0.000 2.474 106 G HA2 0.637 5.436 3.960 1.398 0.000 0.234 106 G HA3 0.637 5.436 3.960 1.398 0.000 0.234 106 G C -1.738 173.132 174.900 -0.051 0.000 1.204 106 G CA -0.755 44.301 45.100 -0.074 0.000 0.939 106 G HN 0.709 nan 8.290 nan 0.000 0.491 107 R N -1.191 119.289 120.500 -0.035 0.000 2.690 107 R HA 0.587 5.766 4.340 1.398 0.000 0.269 107 R C -1.321 174.960 176.300 -0.032 0.000 1.037 107 R CA -1.013 55.074 56.100 -0.022 0.000 0.877 107 R CB 0.777 31.044 30.300 -0.054 0.000 1.255 107 R HN 0.491 nan 8.270 nan 0.000 0.467 108 L N 1.820 123.044 121.223 0.001 0.000 2.455 108 L HA 0.137 5.316 4.340 1.398 0.000 0.272 108 L C 0.060 176.879 176.870 -0.084 0.000 1.174 108 L CA -0.571 54.267 54.840 -0.003 0.000 0.869 108 L CB 1.184 43.280 42.059 0.061 0.000 1.130 108 L HN 0.403 nan 8.230 nan 0.000 0.474 109 V N 5.195 125.024 119.914 -0.142 0.000 2.302 109 V HA 0.128 5.086 4.120 1.398 0.000 0.244 109 V C 0.210 176.215 176.094 -0.149 0.000 1.160 109 V CA 0.114 62.247 62.300 -0.277 0.000 1.127 109 V CB -1.007 30.549 31.823 -0.446 0.000 1.253 109 V HN 0.856 nan 8.190 nan 0.000 0.496 110 K N 2.128 122.455 120.400 -0.121 0.000 2.672 110 K HA 0.544 5.702 4.320 1.398 0.000 0.295 110 K C -1.129 175.437 176.600 -0.057 0.000 1.042 110 K CA -1.168 55.080 56.287 -0.065 0.000 0.869 110 K CB 1.480 33.979 32.500 -0.001 0.000 1.541 110 K HN 0.178 nan 8.250 nan 0.000 0.396 111 E N 0.188 120.371 120.200 -0.028 0.000 2.366 111 E HA 0.258 5.446 4.350 1.398 0.000 0.266 111 E C 0.654 177.252 176.600 -0.004 0.000 1.015 111 E CA 0.967 57.359 56.400 -0.013 0.000 0.906 111 E CB 0.584 30.288 29.700 0.006 0.000 0.979 111 E HN 0.854 nan 8.360 nan 0.000 0.443 112 G N 2.901 111.697 108.800 -0.007 0.000 2.225 112 G HA2 -0.297 4.502 3.960 1.398 0.000 0.254 112 G HA3 -0.297 4.502 3.960 1.398 0.000 0.254 112 G C 0.653 175.549 174.900 -0.007 0.000 0.988 112 G CA -0.213 44.886 45.100 -0.002 0.000 0.625 112 G HN 0.798 nan 8.290 nan 0.000 0.527 113 G N 0.692 109.484 108.800 -0.015 0.000 2.404 113 G HA2 0.439 5.238 3.960 1.398 0.000 0.289 113 G HA3 0.439 5.238 3.960 1.398 0.000 0.289 113 G C -0.155 174.725 174.900 -0.033 0.000 1.074 113 G CA 0.770 45.861 45.100 -0.014 0.000 1.210 113 G HN 0.429 nan 8.290 nan 0.000 0.434 114 D N 1.493 121.875 120.400 -0.029 0.000 2.387 114 D HA 0.348 5.827 4.640 1.398 0.000 0.255 114 D C 0.721 176.980 176.300 -0.069 0.000 1.081 114 D CA -0.765 53.203 54.000 -0.055 0.000 0.994 114 D CB 1.092 41.862 40.800 -0.050 0.000 1.127 114 D HN 0.222 nan 8.370 nan 0.000 0.513 115 I N 1.045 121.548 120.570 -0.111 0.000 2.880 115 I HA 0.284 5.292 4.170 1.398 0.000 0.296 115 I C -0.154 175.879 176.117 -0.140 0.000 1.220 115 I CA 0.929 62.143 61.300 -0.144 0.000 1.435 115 I CB -0.246 37.637 38.000 -0.196 0.000 1.339 115 I HN 0.442 nan 8.210 nan 0.000 0.583 116 A N 5.815 128.537 122.820 -0.162 0.000 2.540 116 A HA 0.588 5.747 4.320 1.398 0.000 0.291 116 A C -1.401 176.062 177.584 -0.202 0.000 1.083 116 A CA -0.708 51.240 52.037 -0.149 0.000 0.650 116 A CB 0.143 19.151 19.000 0.012 0.000 1.292 116 A HN 0.417 nan 8.150 nan 0.000 0.435 117 F N 0.496 120.457 119.950 0.019 0.000 2.410 117 F HA 0.586 5.952 4.527 1.399 0.000 0.348 117 F C 0.306 176.294 175.800 0.314 0.000 1.106 117 F CA 0.307 58.355 58.000 0.080 0.000 1.163 117 F CB 1.099 39.966 39.000 -0.221 0.000 1.129 117 F HN 0.269 nan 8.300 nan 0.000 0.516 118 I N 5.868 126.791 120.570 0.588 0.000 2.433 118 I HA 0.302 5.310 4.170 1.398 0.000 0.292 118 I C -2.265 174.074 176.117 0.369 0.000 1.001 118 I CA -2.445 59.143 61.300 0.480 0.000 1.119 118 I CB 2.174 40.376 38.000 0.336 0.000 1.289 118 I HN 0.303 nan 8.210 nan 0.000 0.438 119 P HA 0.052 nan 4.420 nan 0.000 0.271 119 P C -0.299 176.651 177.300 -0.583 0.000 1.220 119 P CA -0.132 62.595 63.100 -0.622 0.000 0.768 119 P CB 0.900 32.050 31.700 -0.917 0.000 0.848 120 S N 3.643 118.833 115.700 -0.851 0.000 2.614 120 S HA 0.238 5.547 4.470 1.398 0.000 0.265 120 S C -1.661 172.546 174.600 -0.656 0.000 1.303 120 S CA -1.082 56.446 58.200 -1.120 0.000 1.000 120 S CB -0.150 62.496 63.200 -0.924 0.000 0.935 120 S HN 0.235 nan 8.310 nan 0.000 0.551 121 P HA -0.141 nan 4.420 nan 0.000 0.218 121 P C 1.595 178.721 177.300 -0.290 0.000 1.146 121 P CA 1.186 64.074 63.100 -0.354 0.000 0.813 121 P CB 0.025 31.624 31.700 -0.169 0.000 0.778 122 Q N -0.453 119.184 119.800 -0.272 0.000 2.079 122 Q HA -0.227 4.952 4.340 1.398 0.000 0.200 122 Q C 2.347 178.195 176.000 -0.255 0.000 0.974 122 Q CA 1.368 57.045 55.803 -0.209 0.000 0.840 122 Q CB -0.162 28.480 28.738 -0.160 0.000 0.898 122 Q HN -0.070 nan 8.270 nan 0.000 0.430 123 R N 0.297 120.566 120.500 -0.384 0.000 2.075 123 R HA -0.061 5.117 4.340 1.398 0.000 0.232 123 R C 2.086 178.196 176.300 -0.317 0.000 1.126 123 R CA 1.329 57.177 56.100 -0.420 0.000 0.963 123 R CB -0.482 29.366 30.300 -0.754 0.000 0.858 123 R HN 0.336 nan 8.270 nan 0.000 0.435 124 L N 0.351 121.363 121.223 -0.351 0.000 2.131 124 L HA -0.104 5.075 4.340 1.398 0.000 0.210 124 L C 2.509 179.272 176.870 -0.179 0.000 1.092 124 L CA 1.232 55.909 54.840 -0.272 0.000 0.759 124 L CB -0.524 41.324 42.059 -0.351 0.000 0.903 124 L HN 0.300 nan 8.230 nan 0.000 0.435 125 E N 0.113 120.208 120.200 -0.176 0.000 2.072 125 E HA -0.155 5.034 4.350 1.398 0.000 0.191 125 E C 2.336 178.881 176.600 -0.091 0.000 0.985 125 E CA 1.385 57.714 56.400 -0.119 0.000 0.801 125 E CB 0.102 29.737 29.700 -0.109 0.000 0.750 125 E HN 0.373 nan 8.360 nan 0.000 0.452 126 S N 0.814 116.454 115.700 -0.101 0.000 2.368 126 S HA -0.114 5.194 4.470 1.398 0.000 0.225 126 S C 2.125 176.694 174.600 -0.052 0.000 1.030 126 S CA 0.868 59.026 58.200 -0.070 0.000 0.999 126 S CB -0.198 62.958 63.200 -0.074 0.000 0.844 126 S HN 0.248 nan 8.310 nan 0.000 0.459 127 I N 2.030 122.566 120.570 -0.058 0.000 2.226 127 I HA -0.248 4.761 4.170 1.398 0.000 0.245 127 I C 2.664 178.766 176.117 -0.025 0.000 1.100 127 I CA 1.399 62.684 61.300 -0.025 0.000 1.374 127 I CB -0.342 37.659 38.000 0.002 0.000 1.057 127 I HN 0.350 nan 8.210 nan 0.000 0.413 128 R N 0.455 120.931 120.500 -0.039 0.000 2.115 128 R HA -0.101 5.077 4.340 1.398 0.000 0.226 128 R C 2.065 178.349 176.300 -0.026 0.000 1.100 128 R CA 0.846 56.927 56.100 -0.032 0.000 0.980 128 R CB -0.560 29.716 30.300 -0.040 0.000 0.875 128 R HN 0.171 nan 8.270 nan 0.000 0.445 129 L N 1.521 122.726 121.223 -0.030 0.000 2.093 129 L HA -0.038 5.141 4.340 1.398 0.000 0.208 129 L C 2.088 178.947 176.870 -0.018 0.000 1.085 129 L CA 1.656 56.481 54.840 -0.024 0.000 0.755 129 L CB -0.493 41.550 42.059 -0.026 0.000 0.904 129 L HN 0.130 nan 8.230 nan 0.000 0.435 130 K N -0.550 119.839 120.400 -0.017 0.000 2.025 130 K HA -0.132 5.027 4.320 1.398 0.000 0.207 130 K C 1.989 178.582 176.600 -0.011 0.000 1.049 130 K CA 1.160 57.440 56.287 -0.012 0.000 0.933 130 K CB -0.284 32.211 32.500 -0.009 0.000 0.714 130 K HN 0.475 nan 8.250 nan 0.000 0.438 131 Q N 0.648 120.441 119.800 -0.012 0.000 2.084 131 Q HA -0.180 4.998 4.340 1.398 0.000 0.202 131 Q C 2.153 178.146 176.000 -0.011 0.000 0.978 131 Q CA 1.407 57.203 55.803 -0.011 0.000 0.844 131 Q CB -0.089 28.642 28.738 -0.012 0.000 0.898 131 Q HN 0.397 nan 8.270 nan 0.000 0.426 132 E N 0.863 121.056 120.200 -0.012 0.000 2.110 132 E HA -0.252 4.937 4.350 1.398 0.000 0.193 132 E C 2.078 178.672 176.600 -0.010 0.000 0.988 132 E CA 0.945 57.338 56.400 -0.011 0.000 0.804 132 E CB 0.072 29.764 29.700 -0.012 0.000 0.745 132 E HN 0.306 nan 8.360 nan 0.000 0.458 133 Q N 0.363 120.157 119.800 -0.010 0.000 2.167 133 Q HA -0.161 5.018 4.340 1.398 0.000 0.202 133 Q C 1.568 177.564 176.000 -0.008 0.000 0.970 133 Q CA 1.221 57.019 55.803 -0.008 0.000 0.855 133 Q CB 0.160 28.893 28.738 -0.008 0.000 0.911 133 Q HN 0.119 nan 8.270 nan 0.000 0.438 134 K N -0.279 120.117 120.400 -0.008 0.000 2.418 134 K HA 0.118 5.277 4.320 1.398 0.000 0.195 134 K C 0.316 176.912 176.600 -0.007 0.000 1.035 134 K CA 0.336 56.618 56.287 -0.007 0.000 1.003 134 K CB 0.427 32.922 32.500 -0.008 0.000 0.793 134 K HN 0.063 nan 8.250 nan 0.000 0.494 135 A N 2.432 125.247 122.820 -0.008 0.000 2.915 135 A HA 0.090 5.249 4.320 1.398 0.000 0.292 135 A C 0.893 178.473 177.584 -0.007 0.000 1.632 135 A CA -0.274 51.759 52.037 -0.007 0.000 1.337 135 A CB -0.077 18.918 19.000 -0.008 0.000 1.111 135 A HN 0.136 nan 8.150 nan 0.000 0.569 136 R N 0.969 121.465 120.500 -0.006 0.000 2.159 136 R HA -0.151 5.027 4.340 1.398 0.000 0.237 136 R C 1.475 177.772 176.300 -0.006 0.000 1.131 136 R CA 1.587 57.684 56.100 -0.006 0.000 0.982 136 R CB -0.068 30.228 30.300 -0.005 0.000 0.868 136 R HN 0.730 nan 8.270 nan 0.000 0.453 137 R N -0.308 120.188 120.500 -0.006 0.000 2.103 137 R HA 0.036 5.215 4.340 1.398 0.000 0.212 137 R C 2.196 178.492 176.300 -0.006 0.000 1.107 137 R CA 1.321 57.417 56.100 -0.006 0.000 1.025 137 R CB 0.034 30.331 30.300 -0.005 0.000 0.929 137 R HN 0.210 nan 8.270 nan 0.000 0.456 138 S N -0.380 115.316 115.700 -0.007 0.000 2.511 138 S HA 0.208 5.516 4.470 1.398 0.000 0.214 138 S C 1.545 176.140 174.600 -0.008 0.000 0.997 138 S CA 0.152 58.347 58.200 -0.007 0.000 0.908 138 S CB 0.503 63.699 63.200 -0.007 0.000 0.803 138 S HN 0.460 nan 8.310 nan 0.000 0.504 139 G N 3.221 112.016 108.800 -0.008 0.000 2.669 139 G HA2 -0.425 4.374 3.960 1.398 0.000 0.365 139 G HA3 -0.425 4.374 3.960 1.398 0.000 0.365 139 G C 0.223 175.118 174.900 -0.009 0.000 1.119 139 G CA 1.184 46.279 45.100 -0.008 0.000 0.908 139 G HN 0.747 nan 8.290 nan 0.000 0.615 168 V N 5.225 125.166 119.914 0.045 0.000 2.333 168 V HA 0.317 5.276 4.120 1.398 0.000 0.274 168 V C -2.041 174.029 176.094 -0.040 0.000 1.028 168 V CA -1.107 61.192 62.300 -0.003 0.000 0.851 168 V CB 0.822 32.667 31.823 0.037 0.000 1.000 168 V HN 0.214 nan 8.190 nan 0.000 0.456 169 P HA 0.248 nan 4.420 nan 0.000 0.271 169 P C -2.103 175.147 177.300 -0.084 0.000 1.216 169 P CA -1.230 61.833 63.100 -0.063 0.000 0.776 169 P CB 0.367 32.049 31.700 -0.031 0.000 0.881 170 P HA -0.070 nan 4.420 nan 0.000 0.220 170 P C -0.595 176.517 177.300 -0.313 0.000 1.148 170 P CA 1.247 64.144 63.100 -0.338 0.000 0.803 170 P CB 0.073 31.402 31.700 -0.617 0.000 0.782 171 Y N -1.359 118.940 120.300 -0.001 0.000 2.477 171 Y HA 0.378 5.768 4.550 1.399 0.000 0.347 171 Y C 0.031 175.960 175.900 0.049 0.000 0.981 171 Y CA -1.409 56.703 58.100 0.020 0.000 1.033 171 Y CB 1.868 40.388 38.460 0.100 0.000 1.245 171 Y HN -0.315 nan 8.280 nan 0.000 0.455 172 D N 1.914 122.444 120.400 0.217 0.000 2.362 172 D HA 0.328 5.807 4.640 1.398 0.000 0.247 172 D C -0.819 175.601 176.300 0.199 0.000 1.050 172 D CA -0.435 53.661 54.000 0.160 0.000 0.839 172 D CB 2.946 43.810 40.800 0.108 0.000 1.283 172 D HN 0.164 nan 8.370 nan 0.000 0.477 173 V N 2.346 122.384 119.914 0.206 0.000 2.508 173 V HA 0.238 5.197 4.120 1.398 0.000 0.281 173 V C 0.629 176.943 176.094 0.367 0.000 1.041 173 V CA -0.213 62.248 62.300 0.268 0.000 1.016 173 V CB 1.017 32.950 31.823 0.184 0.000 0.984 173 V HN 0.386 nan 8.190 nan 0.000 0.478 174 V N 3.667 123.797 119.914 0.361 0.000 3.074 174 V HA 0.739 5.698 4.120 1.398 0.000 0.314 174 V C -2.853 173.246 176.094 0.008 0.000 1.117 174 V CA -3.084 59.372 62.300 0.259 0.000 1.014 174 V CB 1.914 33.899 31.823 0.270 0.000 1.057 174 V HN 0.614 nan 8.190 nan 0.000 0.438 175 P HA 0.212 nan 4.420 nan 0.000 0.267 175 P C 0.137 177.346 177.300 -0.152 0.000 1.200 175 P CA 0.473 63.189 63.100 -0.640 0.000 0.772 175 P CB 0.382 31.665 31.700 -0.696 0.000 0.855 179 P HA 0.058 nan 4.420 nan 0.000 0.271 179 P C -0.309 176.963 177.300 -0.047 0.000 1.226 179 P CA -0.348 62.725 63.100 -0.045 0.000 0.765 179 P CB 0.721 32.403 31.700 -0.030 0.000 0.835 180 V N 5.225 125.122 119.914 -0.029 0.000 2.488 180 V HA 0.154 5.113 4.120 1.398 0.000 0.277 180 V C 0.454 176.564 176.094 0.026 0.000 1.046 180 V CA -0.041 62.242 62.300 -0.027 0.000 0.986 180 V CB 1.218 33.023 31.823 -0.031 0.000 0.989 180 V HN 0.252 nan 8.190 nan 0.000 0.475 181 V N 6.640 126.563 119.914 0.016 0.000 2.540 181 V HA 0.472 5.431 4.120 1.398 0.000 0.302 181 V C -0.206 175.908 176.094 0.034 0.000 1.035 181 V CA -0.572 61.760 62.300 0.054 0.000 0.873 181 V CB 1.885 33.737 31.823 0.049 0.000 0.992 181 V HN 0.631 nan 8.190 nan 0.000 0.428 182 L N 5.689 126.944 121.223 0.053 0.000 2.309 182 L HA 0.808 5.986 4.340 1.398 0.000 0.282 182 L C -0.405 176.497 176.870 0.053 0.000 1.036 182 L CA -0.799 54.039 54.840 -0.003 0.000 0.806 182 L CB 1.751 43.738 42.059 -0.121 0.000 1.220 182 L HN 0.586 nan 8.230 nan 0.000 0.429 183 V N -0.463 119.488 119.914 0.061 0.000 2.841 183 V HA 1.041 6.000 4.120 1.398 0.000 0.310 183 V C 0.016 176.191 176.094 0.136 0.000 1.090 183 V CA -0.071 62.279 62.300 0.082 0.000 0.930 183 V CB 1.120 32.977 31.823 0.057 0.000 1.014 183 V HN 1.053 nan 8.190 nan 0.000 0.425 184 G N 4.353 113.241 108.800 0.147 0.000 2.710 184 G HA2 -0.041 4.758 3.960 1.398 0.000 0.668 184 G HA3 -0.041 4.758 3.960 1.398 0.000 0.668 184 G C -1.793 173.203 174.900 0.161 0.000 1.320 184 G CA -0.098 45.147 45.100 0.242 0.000 0.860 184 G HN 0.836 nan 8.290 nan 0.000 0.538 185 P HA 0.080 nan 4.420 nan 0.000 0.226 185 P C 0.962 178.458 177.300 0.327 0.000 1.153 185 P CA 1.959 65.218 63.100 0.265 0.000 0.777 185 P CB 0.505 32.279 31.700 0.123 0.000 0.794 186 S N -1.765 114.057 115.700 0.204 0.000 3.952 186 S HA 0.430 5.739 4.470 1.398 0.000 0.293 186 S C -1.001 173.686 174.600 0.145 0.000 1.090 186 S CA -0.705 57.599 58.200 0.173 0.000 1.264 186 S CB -0.231 63.028 63.200 0.098 0.000 1.393 186 S HN -0.127 nan 8.310 nan 0.000 0.757 187 L N 2.283 123.583 121.223 0.128 0.000 2.349 187 L HA 0.423 5.602 4.340 1.398 0.000 0.275 187 L C 0.080 177.109 176.870 0.265 0.000 1.115 187 L CA -0.308 54.647 54.840 0.191 0.000 0.820 187 L CB 0.657 42.843 42.059 0.212 0.000 1.135 187 L HN 0.545 nan 8.230 nan 0.000 0.445 188 K N 1.256 121.773 120.400 0.196 0.000 2.258 188 K HA 0.340 5.499 4.320 1.398 0.000 0.264 188 K C 0.917 177.572 176.600 0.091 0.000 1.007 188 K CA 0.598 56.971 56.287 0.144 0.000 0.941 188 K CB 0.693 33.255 32.500 0.105 0.000 0.966 188 K HN 0.858 nan 8.250 nan 0.000 0.480 189 G N 0.758 109.553 108.800 -0.008 0.000 2.176 189 G HA2 -0.250 4.549 3.960 1.398 0.000 0.232 189 G HA3 -0.250 4.549 3.960 1.398 0.000 0.232 189 G C -0.690 173.953 174.900 -0.429 0.000 0.986 189 G CA -0.213 44.756 45.100 -0.218 0.000 0.643 189 G HN 0.500 nan 8.290 nan 0.000 0.522 190 Y N 0.072 120.365 120.300 -0.012 0.000 2.524 190 Y HA 0.564 5.953 4.550 1.397 0.000 0.344 190 Y C 1.483 177.389 175.900 0.010 0.000 1.012 190 Y CA -0.556 57.535 58.100 -0.015 0.000 1.068 190 Y CB 1.174 39.623 38.460 -0.019 0.000 1.249 190 Y HN 0.066 nan 8.280 nan 0.000 0.468 191 E N 0.587 120.886 120.200 0.164 0.000 2.097 191 E HA -0.195 4.994 4.350 1.398 0.000 0.196 191 E C 1.804 178.456 176.600 0.087 0.000 1.000 191 E CA 1.821 58.281 56.400 0.100 0.000 0.804 191 E CB -0.065 29.684 29.700 0.082 0.000 0.740 191 E HN 0.502 nan 8.360 nan 0.000 0.454 192 V N 1.105 121.072 119.914 0.089 0.000 2.261 192 V HA -0.266 4.693 4.120 1.398 0.000 0.246 192 V C 2.354 178.483 176.094 0.059 0.000 1.047 192 V CA 2.251 64.583 62.300 0.053 0.000 1.015 192 V CB -0.729 31.110 31.823 0.027 0.000 0.642 192 V HN 0.338 nan 8.190 nan 0.000 0.446 193 T N -0.826 113.782 114.554 0.090 0.000 2.737 193 T HA -0.090 5.099 4.350 1.398 0.000 0.265 193 T C 0.799 175.554 174.700 0.092 0.000 1.038 193 T CA 1.030 63.187 62.100 0.094 0.000 1.144 193 T CB -0.304 68.642 68.868 0.131 0.000 0.866 193 T HN 0.463 nan 8.240 nan 0.000 0.434 198 K N 1.662 122.146 120.400 0.140 0.000 2.057 198 K HA 0.019 5.178 4.320 1.398 0.000 0.206 198 K C 1.915 178.601 176.600 0.144 0.000 1.050 198 K CA 1.347 57.764 56.287 0.217 0.000 0.935 198 K CB 0.001 32.591 32.500 0.150 0.000 0.715 198 K HN 0.175 nan 8.250 nan 0.000 0.439 199 A N 1.508 124.370 122.820 0.069 0.000 1.940 199 A HA -0.140 5.019 4.320 1.398 0.000 0.219 199 A C 2.120 179.731 177.584 0.045 0.000 1.176 199 A CA 1.326 53.398 52.037 0.058 0.000 0.631 199 A CB -0.559 18.451 19.000 0.018 0.000 0.814 199 A HN 0.332 nan 8.150 nan 0.000 0.446 200 L N -2.213 118.977 121.223 -0.055 0.000 2.027 200 L HA -0.127 5.052 4.340 1.398 0.000 0.206 200 L C 2.526 179.363 176.870 -0.054 0.000 1.074 200 L CA 1.343 56.105 54.840 -0.129 0.000 0.745 200 L CB -0.597 41.273 42.059 -0.316 0.000 0.898 200 L HN 0.431 nan 8.230 nan 0.000 0.433 201 F N 0.387 120.374 119.950 0.061 0.000 2.134 201 F HA -0.251 5.113 4.527 1.395 0.000 0.299 201 F C 2.383 178.210 175.800 0.045 0.000 1.097 201 F CA 1.032 59.062 58.000 0.051 0.000 1.264 201 F CB -0.301 38.720 39.000 0.034 0.000 1.001 201 F HN 0.144 nan 8.300 nan 0.000 0.479 202 D N -0.029 120.508 120.400 0.229 0.000 2.123 202 D HA -0.218 5.260 4.640 1.398 0.000 0.196 202 D C 1.952 178.250 176.300 -0.004 0.000 0.992 202 D CA 1.218 55.302 54.000 0.140 0.000 0.833 202 D CB -0.727 40.166 40.800 0.156 0.000 0.954 202 D HN 0.233 nan 8.370 nan 0.000 0.455 203 F N 1.395 121.248 119.950 -0.162 0.000 2.075 203 F HA -0.149 5.215 4.527 1.396 0.000 0.297 203 F C 2.161 177.648 175.800 -0.521 0.000 1.113 203 F CA 1.232 58.964 58.000 -0.446 0.000 1.218 203 F CB -0.293 38.617 39.000 -0.150 0.000 0.984 203 F HN -0.119 nan 8.300 nan 0.000 0.472 204 L N 0.255 121.495 121.223 0.028 0.000 2.083 204 L HA -0.244 4.935 4.340 1.398 0.000 0.209 204 L C 2.414 179.287 176.870 0.006 0.000 1.083 204 L CA 1.548 56.466 54.840 0.130 0.000 0.752 204 L CB -0.836 41.368 42.059 0.241 0.000 0.899 204 L HN 0.127 nan 8.230 nan 0.000 0.433 205 K N -0.531 119.845 120.400 -0.041 0.000 2.103 205 K HA -0.216 4.943 4.320 1.398 0.000 0.207 205 K C 2.037 178.615 176.600 -0.036 0.000 1.048 205 K CA 1.791 58.076 56.287 -0.004 0.000 0.930 205 K CB -0.255 32.264 32.500 0.033 0.000 0.716 205 K HN 0.661 nan 8.250 nan 0.000 0.444 206 H N -1.282 117.727 119.070 -0.101 0.000 2.451 206 H HA 0.129 5.524 4.556 1.399 0.000 0.294 206 H C 2.082 177.233 175.328 -0.295 0.000 1.028 206 H CA 0.092 56.036 56.048 -0.174 0.000 1.349 206 H CB -0.078 29.585 29.762 -0.165 0.000 1.444 206 H HN -0.002 nan 8.280 nan 0.000 0.538 207 R N 0.434 120.695 120.500 -0.398 0.000 2.148 207 R HA -0.035 5.144 4.340 1.398 0.000 0.227 207 R C 0.294 176.161 176.300 -0.721 0.000 1.103 207 R CA 0.847 56.593 56.100 -0.589 0.000 0.983 207 R CB 0.058 29.757 30.300 -1.001 0.000 0.874 207 R HN 0.252 nan 8.270 nan 0.000 0.451 208 F N 0.300 120.111 119.950 -0.231 0.000 2.772 208 F HA 0.193 5.563 4.527 1.404 0.000 0.302 208 F C -0.153 175.537 175.800 -0.183 0.000 1.136 208 F CA -0.927 56.937 58.000 -0.228 0.000 1.322 208 F CB 0.286 39.173 39.000 -0.189 0.000 0.967 208 F HN -0.081 nan 8.300 nan 0.000 0.513 209 D N 0.192 120.563 120.400 -0.050 0.000 2.458 209 D HA 0.348 5.827 4.640 1.398 0.000 0.243 209 D C 1.292 177.564 176.300 -0.046 0.000 1.146 209 D CA 1.815 55.798 54.000 -0.028 0.000 0.877 209 D CB 0.723 41.505 40.800 -0.030 0.000 1.176 209 D HN 0.465 nan 8.370 nan 0.000 0.461 210 G N 3.722 112.513 108.800 -0.015 0.000 2.195 210 G HA2 -0.307 4.492 3.960 1.398 0.000 0.246 210 G HA3 -0.307 4.492 3.960 1.398 0.000 0.246 210 G C 0.769 175.669 174.900 0.001 0.000 0.984 210 G CA 0.553 45.648 45.100 -0.009 0.000 0.633 210 G HN 0.712 nan 8.290 nan 0.000 0.525 211 R N -0.837 119.643 120.500 -0.034 0.000 2.544 211 R HA 0.677 5.856 4.340 1.398 0.000 0.426 211 R C 0.192 176.513 176.300 0.035 0.000 0.943 211 R CA -0.259 55.817 56.100 -0.040 0.000 1.162 211 R CB 0.247 30.240 30.300 -0.511 0.000 1.588 211 R HN 0.480 nan 8.270 nan 0.000 0.563 212 I N 0.466 121.073 120.570 0.062 0.000 2.785 212 I HA 0.454 5.462 4.170 1.398 0.000 0.302 212 I C -1.330 174.834 176.117 0.079 0.000 1.069 212 I CA -0.940 60.407 61.300 0.078 0.000 1.045 212 I CB 2.636 40.681 38.000 0.075 0.000 1.236 212 I HN 0.121 nan 8.210 nan 0.000 0.429 213 S N 7.368 123.115 115.700 0.078 0.000 2.789 213 S HA 0.581 5.890 4.470 1.398 0.000 0.286 213 S C -0.974 173.656 174.600 0.050 0.000 1.153 213 S CA -0.568 57.669 58.200 0.062 0.000 1.084 213 S CB 0.480 63.721 63.200 0.069 0.000 1.036 213 S HN 0.427 nan 8.310 nan 0.000 0.484 214 I N 3.922 124.512 120.570 0.034 0.000 2.339 214 I HA 0.393 5.402 4.170 1.398 0.000 0.290 214 I C 0.228 176.326 176.117 -0.031 0.000 0.994 214 I CA -0.365 60.942 61.300 0.011 0.000 1.191 214 I CB 1.914 39.918 38.000 0.007 0.000 1.343 214 I HN 0.477 nan 8.210 nan 0.000 0.458 215 T N 6.421 120.952 114.554 -0.039 0.000 2.893 215 T HA 0.386 5.575 4.350 1.398 0.000 0.293 215 T C -0.584 174.071 174.700 -0.074 0.000 1.027 215 T CA -0.664 61.408 62.100 -0.047 0.000 0.988 215 T CB 1.553 70.415 68.868 -0.010 0.000 1.043 215 T HN 0.626 nan 8.240 nan 0.000 0.461 216 R N 3.134 123.583 120.500 -0.084 0.000 2.410 216 R HA 0.685 5.864 4.340 1.398 0.000 0.288 216 R C -1.405 174.872 176.300 -0.038 0.000 1.051 216 R CA -0.448 55.600 56.100 -0.086 0.000 1.021 216 R CB 0.728 30.971 30.300 -0.095 0.000 1.032 216 R HN 0.457 nan 8.270 nan 0.000 0.481 217 V N 4.062 123.962 119.914 -0.023 0.000 2.482 217 V HA 0.153 5.112 4.120 1.398 0.000 0.295 217 V C 0.848 176.943 176.094 0.001 0.000 1.026 217 V CA -0.499 61.801 62.300 -0.001 0.000 0.856 217 V CB 1.616 33.448 31.823 0.016 0.000 1.001 217 V HN 1.085 nan 8.190 nan 0.000 0.424 218 T N 1.103 115.657 114.554 0.000 0.000 3.037 218 T HA 0.285 5.473 4.350 1.398 0.000 0.252 218 T C 0.938 175.643 174.700 0.008 0.000 1.073 218 T CA 0.609 62.709 62.100 0.001 0.000 1.091 218 T CB 0.325 69.189 68.868 -0.005 0.000 0.935 218 T HN 0.813 nan 8.240 nan 0.000 0.488 219 A N 1.999 124.826 122.820 0.012 0.000 2.483 219 A HA 0.335 5.493 4.320 1.398 0.000 0.238 219 A C 0.221 177.818 177.584 0.021 0.000 1.070 219 A CA -0.339 51.708 52.037 0.015 0.000 0.770 219 A CB -0.180 18.831 19.000 0.018 0.000 1.008 219 A HN 0.314 nan 8.150 nan 0.000 0.497 220 D N 2.253 122.665 120.400 0.020 0.000 2.455 220 D HA 0.189 5.668 4.640 1.398 0.000 0.234 220 D C 1.043 177.360 176.300 0.028 0.000 1.224 220 D CA 0.099 54.113 54.000 0.024 0.000 0.999 220 D CB -0.313 40.499 40.800 0.020 0.000 1.072 220 D HN 0.456 nan 8.370 nan 0.000 0.514 221 L N 1.906 123.149 121.223 0.034 0.000 2.447 221 L HA -0.191 4.988 4.340 1.398 0.000 0.225 221 L C 2.324 179.217 176.870 0.039 0.000 1.148 221 L CA 0.960 55.824 54.840 0.040 0.000 0.808 221 L CB -0.507 41.580 42.059 0.047 0.000 0.928 221 L HN 0.351 nan 8.230 nan 0.000 0.448 222 S N -0.175 115.545 115.700 0.034 0.000 2.423 222 S HA -0.099 5.210 4.470 1.398 0.000 0.231 222 S C 1.775 176.389 174.600 0.024 0.000 1.014 222 S CA 0.591 58.809 58.200 0.030 0.000 0.965 222 S CB -0.443 62.772 63.200 0.025 0.000 0.785 222 S HN 0.455 nan 8.310 nan 0.000 0.495 223 L N 1.352 122.589 121.223 0.022 0.000 2.551 223 L HA 0.213 5.391 4.340 1.398 0.000 0.228 223 L C 1.550 178.433 176.870 0.020 0.000 1.153 223 L CA 0.122 54.973 54.840 0.018 0.000 0.851 223 L CB -0.853 41.215 42.059 0.015 0.000 0.959 223 L HN 0.376 nan 8.230 nan 0.000 0.451 224 A N 1.289 124.126 122.820 0.028 0.000 2.425 224 A HA 0.304 5.463 4.320 1.398 0.000 0.242 224 A C 0.457 178.058 177.584 0.030 0.000 1.077 224 A CA -0.308 51.748 52.037 0.031 0.000 0.781 224 A CB 0.338 19.366 19.000 0.046 0.000 1.020 224 A HN 0.160 nan 8.150 nan 0.000 0.494 246 S N 2.065 117.768 115.700 0.006 0.000 2.498 246 S HA 0.286 5.595 4.470 1.398 0.000 0.281 246 S C 1.061 175.665 174.600 0.006 0.000 1.265 246 S CA -0.269 57.934 58.200 0.005 0.000 1.071 246 S CB -0.401 62.801 63.200 0.004 0.000 0.894 246 S HN 0.398 nan 8.310 nan 0.000 0.491 247 I N 4.665 125.238 120.570 0.005 0.000 2.756 247 I HA -0.109 4.900 4.170 1.398 0.000 0.262 247 I C 2.390 178.509 176.117 0.004 0.000 1.225 247 I CA 0.887 62.191 61.300 0.005 0.000 1.472 247 I CB -0.527 37.475 38.000 0.004 0.000 1.094 247 I HN 0.766 nan 8.210 nan 0.000 0.454 248 A N 1.760 124.581 122.820 0.002 0.000 1.873 248 A HA -0.216 4.943 4.320 1.398 0.000 0.215 248 A C 2.269 179.854 177.584 0.002 0.000 1.186 248 A CA 1.743 53.780 52.037 -0.000 0.000 0.616 248 A CB -0.550 18.449 19.000 -0.001 0.000 0.823 248 A HN 0.604 nan 8.150 nan 0.000 0.442 249 E N -0.320 119.883 120.200 0.005 0.000 2.285 249 E HA -0.040 5.148 4.350 1.398 0.000 0.194 249 E C 1.510 178.119 176.600 0.014 0.000 0.997 249 E CA 1.094 57.499 56.400 0.008 0.000 0.845 249 E CB -0.356 29.348 29.700 0.008 0.000 0.782 249 E HN 0.240 nan 8.360 nan 0.000 0.491 250 V N 1.521 121.444 119.914 0.015 0.000 2.358 250 V HA -0.261 4.698 4.120 1.398 0.000 0.246 250 V C 2.449 178.558 176.094 0.025 0.000 1.047 250 V CA 2.160 64.474 62.300 0.022 0.000 1.035 250 V CB -0.609 31.226 31.823 0.021 0.000 0.658 250 V HN 0.313 nan 8.190 nan 0.000 0.452 251 Q N -0.253 119.555 119.800 0.013 0.000 2.079 251 Q HA -0.157 5.022 4.340 1.398 0.000 0.200 251 Q C 2.520 178.525 176.000 0.008 0.000 0.974 251 Q CA 1.850 57.656 55.803 0.004 0.000 0.840 251 Q CB -0.233 28.499 28.738 -0.010 0.000 0.898 251 Q HN 0.610 nan 8.270 nan 0.000 0.430 252 S N 0.817 116.523 115.700 0.010 0.000 2.368 252 S HA -0.151 5.158 4.470 1.398 0.000 0.225 252 S C 1.706 176.324 174.600 0.030 0.000 1.030 252 S CA 1.013 59.221 58.200 0.013 0.000 0.999 252 S CB -0.121 63.085 63.200 0.010 0.000 0.844 252 S HN 0.311 nan 8.310 nan 0.000 0.459 253 E N 0.998 121.220 120.200 0.037 0.000 2.072 253 E HA -0.025 5.164 4.350 1.398 0.000 0.191 253 E C 2.152 178.804 176.600 0.085 0.000 0.985 253 E CA 0.555 56.985 56.400 0.051 0.000 0.801 253 E CB -0.316 29.410 29.700 0.043 0.000 0.750 253 E HN 0.372 nan 8.360 nan 0.000 0.452 254 I N 1.521 122.148 120.570 0.094 0.000 2.163 254 I HA -0.256 4.753 4.170 1.398 0.000 0.243 254 I C 2.149 178.402 176.117 0.226 0.000 1.085 254 I CA 1.392 62.791 61.300 0.166 0.000 1.347 254 I CB -1.040 37.032 38.000 0.120 0.000 1.044 254 I HN 0.182 nan 8.210 nan 0.000 0.408 255 E N 0.098 120.354 120.200 0.094 0.000 2.110 255 E HA -0.235 4.954 4.350 1.398 0.000 0.193 255 E C 2.331 179.007 176.600 0.127 0.000 0.988 255 E CA 0.849 57.284 56.400 0.058 0.000 0.804 255 E CB -0.149 29.544 29.700 -0.012 0.000 0.745 255 E HN 0.371 nan 8.360 nan 0.000 0.458 256 R N 1.232 121.794 120.500 0.102 0.000 2.081 256 R HA -0.128 5.051 4.340 1.398 0.000 0.235 256 R C 2.574 178.940 176.300 0.110 0.000 1.131 256 R CA 1.397 57.549 56.100 0.088 0.000 0.960 256 R CB -0.295 30.039 30.300 0.058 0.000 0.856 256 R HN 0.305 nan 8.270 nan 0.000 0.436 257 I N -1.777 118.872 120.570 0.133 0.000 2.546 257 I HA -0.097 4.912 4.170 1.398 0.000 0.255 257 I C 1.332 177.507 176.117 0.097 0.000 1.163 257 I CA 1.081 62.438 61.300 0.096 0.000 1.457 257 I CB -0.238 37.799 38.000 0.062 0.000 1.092 257 I HN 0.021 nan 8.210 nan 0.000 0.434 258 F N 2.320 122.287 119.950 0.030 0.000 2.134 258 F HA -0.124 4.418 4.527 0.025 0.000 0.299 258 F C 2.666 178.479 175.800 0.023 0.000 1.097 258 F CA 1.753 59.771 58.000 0.031 0.000 1.264 258 F CB -0.233 38.783 39.000 0.026 0.000 1.001 258 F HN 0.090 nan 8.300 nan 0.000 0.479 259 E N 0.166 120.493 120.200 0.212 0.000 2.077 259 E HA -0.207 4.981 4.350 1.398 0.000 0.193 259 E C 2.480 179.126 176.600 0.077 0.000 0.989 259 E CA 1.056 57.527 56.400 0.118 0.000 0.800 259 E CB -0.784 28.968 29.700 0.086 0.000 0.746 259 E HN 0.418 nan 8.360 nan 0.000 0.452 260 L N 0.559 121.823 121.223 0.069 0.000 2.127 260 L HA -0.158 5.020 4.340 1.398 0.000 0.211 260 L C 2.415 179.309 176.870 0.041 0.000 1.089 260 L CA 1.048 55.918 54.840 0.050 0.000 0.757 260 L CB -0.365 41.722 42.059 0.046 0.000 0.899 260 L HN 0.082 nan 8.230 nan 0.000 0.434 261 A N -0.683 122.149 122.820 0.020 0.000 2.119 261 A HA -0.132 5.027 4.320 1.398 0.000 0.216 261 A C 2.191 179.767 177.584 -0.013 0.000 1.152 261 A CA 0.789 52.824 52.037 -0.004 0.000 0.708 261 A CB -0.195 18.763 19.000 -0.069 0.000 0.805 261 A HN 0.277 nan 8.150 nan 0.000 0.460 262 K N 0.684 121.086 120.400 0.004 0.000 2.103 262 K HA -0.149 5.010 4.320 1.398 0.000 0.207 262 K C 2.102 178.685 176.600 -0.029 0.000 1.048 262 K CA 1.647 57.926 56.287 -0.013 0.000 0.930 262 K CB -0.207 32.303 32.500 0.017 0.000 0.716 262 K HN 0.665 nan 8.250 nan 0.000 0.444 263 S N 0.715 116.418 115.700 0.005 0.000 2.547 263 S HA -0.028 5.280 4.470 1.398 0.000 0.235 263 S C 1.114 175.727 174.600 0.023 0.000 0.980 263 S CA 0.531 58.745 58.200 0.022 0.000 0.941 263 S CB -0.435 62.799 63.200 0.057 0.000 0.763 263 S HN 0.405 nan 8.310 nan 0.000 0.532 264 L N -1.242 119.969 121.223 -0.020 0.000 4.759 264 L HA -0.229 4.950 4.340 1.398 0.000 0.419 264 L C 0.190 177.126 176.870 0.110 0.000 1.093 264 L CA 0.565 55.358 54.840 -0.078 0.000 1.037 264 L CB -1.967 39.927 42.059 -0.275 0.000 2.095 264 L HN 0.504 nan 8.230 nan 0.000 0.739 265 Q N 0.285 120.214 119.800 0.215 0.000 2.306 265 Q HA 0.491 5.670 4.340 1.398 0.000 0.241 265 Q C 0.160 176.374 176.000 0.357 0.000 0.948 265 Q CA -0.705 55.341 55.803 0.404 0.000 0.886 265 Q CB 1.334 30.242 28.738 0.284 0.000 1.227 265 Q HN 0.205 nan 8.270 nan 0.000 0.457 266 L N 2.059 123.555 121.223 0.456 0.000 2.534 266 L HA 0.042 5.221 4.340 1.398 0.000 0.271 266 L C -0.620 176.335 176.870 0.142 0.000 1.178 266 L CA -0.224 54.780 54.840 0.274 0.000 0.907 266 L CB 0.181 42.323 42.059 0.138 0.000 1.164 266 L HN 0.308 nan 8.230 nan 0.000 0.482 267 V N 5.384 125.363 119.914 0.108 0.000 2.370 267 V HA 0.343 5.302 4.120 1.398 0.000 0.279 267 V C 0.089 176.211 176.094 0.047 0.000 1.029 267 V CA -0.540 61.800 62.300 0.066 0.000 0.870 267 V CB 1.726 33.575 31.823 0.043 0.000 0.984 267 V HN 0.404 nan 8.190 nan 0.000 0.451 268 V N 6.616 126.567 119.914 0.061 0.000 2.444 268 V HA 0.494 5.453 4.120 1.398 0.000 0.294 268 V C -0.247 175.908 176.094 0.101 0.000 1.022 268 V CA -0.521 61.837 62.300 0.097 0.000 0.850 268 V CB 1.754 33.669 31.823 0.154 0.000 0.992 268 V HN 0.649 nan 8.190 nan 0.000 0.426 269 L N 3.400 124.690 121.223 0.111 0.000 2.322 269 L HA 0.595 5.774 4.340 1.398 0.000 0.279 269 L C -0.275 176.665 176.870 0.117 0.000 1.036 269 L CA -0.462 54.424 54.840 0.076 0.000 0.807 269 L CB 1.549 43.645 42.059 0.061 0.000 1.226 269 L HN 0.556 nan 8.230 nan 0.000 0.433 270 D N 2.751 123.137 120.400 -0.023 0.000 2.505 270 D HA 0.334 5.813 4.640 1.398 0.000 0.242 270 D C -0.245 176.057 176.300 0.005 0.000 1.136 270 D CA -0.315 53.646 54.000 -0.066 0.000 0.954 270 D CB 1.049 41.609 40.800 -0.399 0.000 1.002 270 D HN 0.532 nan 8.370 nan 0.000 0.512 271 A N 3.191 126.054 122.820 0.072 0.000 2.415 271 A HA 0.213 5.372 4.320 1.398 0.000 0.309 271 A C 1.076 178.696 177.584 0.059 0.000 1.356 271 A CA -0.510 51.560 52.037 0.055 0.000 0.998 271 A CB 0.271 19.309 19.000 0.063 0.000 1.145 271 A HN 0.374 nan 8.150 nan 0.000 0.545 272 D N 1.723 122.144 120.400 0.036 0.000 2.149 272 D HA -0.187 5.292 4.640 1.398 0.000 0.194 272 D C 2.103 178.429 176.300 0.043 0.000 1.001 272 D CA 2.513 56.533 54.000 0.033 0.000 0.849 272 D CB -0.168 40.639 40.800 0.011 0.000 0.939 272 D HN 0.681 nan 8.370 nan 0.000 0.449 273 T N -1.993 112.587 114.554 0.042 0.000 3.100 273 T HA 0.076 5.265 4.350 1.398 0.000 0.253 273 T C 0.848 175.583 174.700 0.058 0.000 1.118 273 T CA -0.260 61.867 62.100 0.046 0.000 1.058 273 T CB 0.069 68.959 68.868 0.035 0.000 0.953 273 T HN -0.074 nan 8.240 nan 0.000 0.515 274 I N 3.638 124.247 120.570 0.066 0.000 2.294 274 I HA 0.336 5.345 4.170 1.398 0.000 0.295 274 I C 0.257 176.425 176.117 0.085 0.000 1.098 274 I CA -0.418 60.926 61.300 0.073 0.000 1.277 274 I CB 0.016 38.057 38.000 0.069 0.000 1.434 274 I HN 0.224 nan 8.210 nan 0.000 0.498 275 N N 4.035 122.793 118.700 0.096 0.000 2.184 275 N HA 0.046 5.625 4.740 1.398 0.000 0.206 275 N C 0.074 175.652 175.510 0.114 0.000 1.151 275 N CA 0.198 53.310 53.050 0.104 0.000 0.878 275 N CB 0.972 39.527 38.487 0.112 0.000 1.014 275 N HN 0.568 nan 8.380 nan 0.000 0.512 276 H N -0.109 118.962 119.070 0.001 0.000 2.974 276 H HA 0.227 5.621 4.556 1.396 0.000 0.366 276 H C -2.140 173.156 175.328 -0.052 0.000 1.155 276 H CA -1.189 54.837 56.048 -0.036 0.000 1.186 276 H CB 3.112 32.847 29.762 -0.044 0.000 1.799 276 H HN -0.258 nan 8.280 nan 0.000 0.541 277 P HA -0.103 nan 4.420 nan 0.000 0.216 277 P C 1.188 178.492 177.300 0.007 0.000 1.150 277 P CA 2.102 65.101 63.100 -0.168 0.000 0.837 277 P CB 0.073 31.475 31.700 -0.497 0.000 0.786 278 A N -0.147 122.805 122.820 0.221 0.000 2.032 278 A HA -0.285 4.874 4.320 1.398 0.000 0.221 278 A C 2.083 179.708 177.584 0.068 0.000 1.165 278 A CA 1.597 53.715 52.037 0.136 0.000 0.645 278 A CB -1.305 17.761 19.000 0.110 0.000 0.807 278 A HN 0.286 nan 8.150 nan 0.000 0.453 279 Q N -1.124 118.729 119.800 0.089 0.000 2.436 279 Q HA 0.117 5.295 4.340 1.398 0.000 0.209 279 Q C 1.090 177.115 176.000 0.042 0.000 0.965 279 Q CA 0.696 56.530 55.803 0.050 0.000 0.910 279 Q CB -0.051 28.723 28.738 0.061 0.000 0.980 279 Q HN 0.683 nan 8.270 nan 0.000 0.491 280 L N -1.543 119.703 121.223 0.039 0.000 2.966 280 L HA 0.290 5.469 4.340 1.398 0.000 0.262 280 L C 1.831 178.721 176.870 0.034 0.000 1.165 280 L CA -0.038 54.824 54.840 0.037 0.000 0.978 280 L CB 0.140 42.220 42.059 0.036 0.000 1.337 280 L HN 0.061 nan 8.230 nan 0.000 0.563 281 A N 0.732 123.565 122.820 0.023 0.000 1.908 281 A HA -0.199 4.960 4.320 1.398 0.000 0.218 281 A C 1.749 179.352 177.584 0.031 0.000 1.181 281 A CA 1.680 53.727 52.037 0.018 0.000 0.627 281 A CB -0.186 18.816 19.000 0.004 0.000 0.818 281 A HN 0.174 nan 8.150 nan 0.000 0.445 282 K N 0.643 121.062 120.400 0.031 0.000 2.596 282 K HA 0.143 5.302 4.320 1.398 0.000 0.211 282 K C 0.329 176.958 176.600 0.048 0.000 1.046 282 K CA 0.533 56.841 56.287 0.036 0.000 1.202 282 K CB -0.043 32.473 32.500 0.027 0.000 0.925 282 K HN 0.668 nan 8.250 nan 0.000 0.486 283 T N -3.560 111.030 114.554 0.061 0.000 2.952 283 T HA 0.224 5.413 4.350 1.398 0.000 0.286 283 T C 1.057 175.823 174.700 0.110 0.000 1.024 283 T CA -0.711 61.437 62.100 0.080 0.000 1.029 283 T CB 1.673 70.590 68.868 0.082 0.000 1.094 283 T HN 0.027 nan 8.240 nan 0.000 0.515 284 S N 0.551 116.342 115.700 0.150 0.000 2.631 284 S HA 0.115 5.423 4.470 1.398 0.000 0.217 284 S C 1.630 176.381 174.600 0.252 0.000 0.958 284 S CA -0.327 58.004 58.200 0.218 0.000 0.920 284 S CB -0.818 62.539 63.200 0.262 0.000 0.776 284 S HN 0.651 nan 8.310 nan 0.000 0.517 285 L N 0.715 122.041 121.223 0.171 0.000 2.217 285 L HA 0.194 5.372 4.340 1.398 0.000 0.211 285 L C 1.675 178.575 176.870 0.051 0.000 1.107 285 L CA 0.418 55.304 54.840 0.077 0.000 0.783 285 L CB -1.037 41.061 42.059 0.064 0.000 0.919 285 L HN 0.487 nan 8.230 nan 0.000 0.442 286 A N -0.325 122.566 122.820 0.119 0.000 2.560 286 A HA -0.147 5.012 4.320 1.398 0.000 0.299 286 A C -2.183 175.441 177.584 0.067 0.000 1.484 286 A CA -0.303 51.843 52.037 0.181 0.000 0.749 286 A CB -2.117 17.116 19.000 0.388 0.000 1.072 286 A HN 0.207 nan 8.150 nan 0.000 0.426 287 P HA 0.350 nan 4.420 nan 0.000 0.272 287 P C 0.170 177.447 177.300 -0.038 0.000 1.223 287 P CA -0.084 63.007 63.100 -0.016 0.000 0.784 287 P CB 0.494 32.199 31.700 0.007 0.000 0.923 288 I N 3.323 123.841 120.570 -0.086 0.000 2.281 288 I HA 0.132 5.141 4.170 1.398 0.000 0.293 288 I C 0.182 176.260 176.117 -0.066 0.000 1.085 288 I CA -0.418 60.820 61.300 -0.102 0.000 1.257 288 I CB -0.006 37.897 38.000 -0.162 0.000 1.430 288 I HN 0.084 nan 8.210 nan 0.000 0.489 289 I N 7.705 128.260 120.570 -0.025 0.000 2.396 289 I HA 0.139 5.148 4.170 1.398 0.000 0.289 289 I C 0.196 176.331 176.117 0.030 0.000 1.056 289 I CA -0.190 61.127 61.300 0.030 0.000 1.365 289 I CB 0.921 38.965 38.000 0.074 0.000 1.407 289 I HN 0.104 nan 8.210 nan 0.000 0.509 290 V N 7.717 127.628 119.914 -0.005 0.000 2.357 290 V HA 0.256 5.215 4.120 1.398 0.000 0.284 290 V C -0.157 175.932 176.094 -0.009 0.000 1.018 290 V CA -0.690 61.563 62.300 -0.078 0.000 0.841 290 V CB 1.764 33.492 31.823 -0.158 0.000 0.991 290 V HN 0.419 nan 8.190 nan 0.000 0.437 291 F N 6.525 126.274 119.950 -0.334 0.000 2.375 291 F HA 0.458 5.824 4.527 1.398 0.000 0.362 291 F C 0.141 175.720 175.800 -0.369 0.000 1.129 291 F CA -1.241 56.450 58.000 -0.514 0.000 1.154 291 F CB 1.071 39.314 39.000 -1.261 0.000 1.205 291 F HN 0.262 nan 8.300 nan 0.000 0.513 292 V N 7.463 127.373 119.914 -0.006 0.000 2.352 292 V HA 0.135 5.094 4.120 1.398 0.000 0.253 292 V C 0.354 176.247 176.094 -0.335 0.000 1.083 292 V CA -0.387 61.799 62.300 -0.190 0.000 0.993 292 V CB -0.014 31.751 31.823 -0.097 0.000 1.111 292 V HN 0.606 nan 8.190 nan 0.000 0.490 293 K N 3.822 123.811 120.400 -0.686 0.000 2.130 293 K HA 0.647 5.806 4.320 1.398 0.000 0.268 293 K C -1.053 175.359 176.600 -0.313 0.000 0.983 293 K CA -0.579 55.228 56.287 -0.800 0.000 0.893 293 K CB 1.930 33.649 32.500 -1.301 0.000 1.066 293 K HN 0.413 nan 8.250 nan 0.000 0.450 294 V N 3.526 123.384 119.914 -0.094 0.000 2.435 294 V HA 0.005 4.964 4.120 1.398 0.000 0.290 294 V C 1.298 177.398 176.094 0.010 0.000 1.030 294 V CA -0.124 62.143 62.300 -0.055 0.000 0.881 294 V CB 1.499 33.256 31.823 -0.109 0.000 0.983 294 V HN 1.104 nan 8.190 nan 0.000 0.445 295 S N 3.643 119.320 115.700 -0.038 0.000 2.413 295 S HA -0.121 5.188 4.470 1.398 0.000 0.237 295 S C 0.728 175.360 174.600 0.055 0.000 1.044 295 S CA 1.210 59.404 58.200 -0.009 0.000 1.024 295 S CB -0.272 62.910 63.200 -0.030 0.000 0.829 295 S HN 1.372 nan 8.310 nan 0.000 0.475 296 S N -1.383 114.344 115.700 0.045 0.000 2.615 296 S HA 0.520 5.829 4.470 1.398 0.000 0.268 296 S C -3.162 171.384 174.600 -0.089 0.000 1.146 296 S CA -1.088 57.160 58.200 0.081 0.000 0.818 296 S CB 1.099 64.320 63.200 0.035 0.000 1.111 296 S HN -0.024 nan 8.310 nan 0.000 0.465 297 P HA 0.001 nan 4.420 nan 0.000 0.220 297 P C 1.316 178.533 177.300 -0.138 0.000 1.148 297 P CA 0.803 63.817 63.100 -0.144 0.000 0.803 297 P CB 0.139 31.883 31.700 0.073 0.000 0.782 298 K N 0.167 120.522 120.400 -0.075 0.000 2.025 298 K HA -0.073 5.086 4.320 1.398 0.000 0.207 298 K C 1.754 178.301 176.600 -0.088 0.000 1.049 298 K CA 1.302 57.552 56.287 -0.062 0.000 0.933 298 K CB -0.590 31.890 32.500 -0.033 0.000 0.714 298 K HN -0.037 nan 8.250 nan 0.000 0.438 299 V N 1.973 121.825 119.914 -0.104 0.000 2.407 299 V HA -0.243 4.716 4.120 1.398 0.000 0.248 299 V C 2.399 178.405 176.094 -0.146 0.000 1.055 299 V CA 1.334 63.569 62.300 -0.108 0.000 1.049 299 V CB -0.431 31.333 31.823 -0.098 0.000 0.662 299 V HN 0.300 nan 8.190 nan 0.000 0.455 300 L N 0.055 121.133 121.223 -0.241 0.000 2.056 300 L HA -0.176 5.002 4.340 1.398 0.000 0.207 300 L C 2.479 179.250 176.870 -0.165 0.000 1.078 300 L CA 2.140 56.819 54.840 -0.268 0.000 0.749 300 L CB -0.711 41.043 42.059 -0.507 0.000 0.901 300 L HN 0.378 nan 8.230 nan 0.000 0.433 301 Q N -0.882 118.833 119.800 -0.142 0.000 2.167 301 Q HA -0.206 4.973 4.340 1.398 0.000 0.202 301 Q C 2.310 178.273 176.000 -0.062 0.000 0.970 301 Q CA 1.436 57.187 55.803 -0.086 0.000 0.855 301 Q CB 0.005 28.703 28.738 -0.067 0.000 0.911 301 Q HN 0.485 nan 8.270 nan 0.000 0.438 302 R N -0.263 120.198 120.500 -0.065 0.000 2.075 302 R HA -0.065 5.113 4.340 1.398 0.000 0.232 302 R C 2.385 178.661 176.300 -0.041 0.000 1.126 302 R CA 1.166 57.239 56.100 -0.046 0.000 0.963 302 R CB -0.218 30.055 30.300 -0.045 0.000 0.858 302 R HN 0.286 nan 8.270 nan 0.000 0.435 303 L N 0.513 121.704 121.223 -0.053 0.000 2.012 303 L HA -0.210 4.969 4.340 1.398 0.000 0.210 303 L C 2.375 179.231 176.870 -0.024 0.000 1.073 303 L CA 1.384 56.200 54.840 -0.040 0.000 0.748 303 L CB -0.365 41.661 42.059 -0.054 0.000 0.891 303 L HN 0.197 nan 8.230 nan 0.000 0.431 304 I N -0.665 119.886 120.570 -0.031 0.000 2.226 304 I HA -0.305 4.704 4.170 1.398 0.000 0.245 304 I C 2.821 178.937 176.117 -0.001 0.000 1.100 304 I CA 1.163 62.456 61.300 -0.011 0.000 1.374 304 I CB -0.359 37.626 38.000 -0.026 0.000 1.057 304 I HN 0.265 nan 8.210 nan 0.000 0.413 305 R N 1.307 121.800 120.500 -0.012 0.000 2.081 305 R HA -0.193 4.986 4.340 1.398 0.000 0.235 305 R C 2.512 178.812 176.300 -0.000 0.000 1.131 305 R CA 2.036 58.132 56.100 -0.006 0.000 0.960 305 R CB -0.243 30.049 30.300 -0.013 0.000 0.856 305 R HN 0.442 nan 8.270 nan 0.000 0.436 306 S N -0.055 115.643 115.700 -0.004 0.000 2.440 306 S HA -0.067 5.241 4.470 1.398 0.000 0.238 306 S C 1.565 176.170 174.600 0.009 0.000 1.010 306 S CA 0.659 58.859 58.200 0.000 0.000 0.972 306 S CB -0.094 63.104 63.200 -0.005 0.000 0.774 306 S HN 0.294 nan 8.310 nan 0.000 0.501 307 R N 1.701 122.211 120.500 0.016 0.000 2.317 307 R HA 0.386 5.564 4.340 1.398 0.000 0.208 307 R C 1.405 177.725 176.300 0.033 0.000 0.914 307 R CA 0.554 56.670 56.100 0.028 0.000 1.060 307 R CB -0.775 29.549 30.300 0.039 0.000 1.015 307 R HN 0.616 nan 8.270 nan 0.000 0.498 308 G N 1.200 110.016 108.800 0.026 0.000 2.728 308 G HA2 -0.339 4.460 3.960 1.398 0.000 0.294 308 G HA3 -0.339 4.460 3.960 1.398 0.000 0.294 308 G C 0.513 175.434 174.900 0.034 0.000 1.342 308 G CA 0.062 45.179 45.100 0.027 0.000 0.866 308 G HN 0.134 nan 8.290 nan 0.000 0.534 309 K N 0.231 120.648 120.400 0.028 0.000 2.059 309 K HA -0.165 4.994 4.320 1.398 0.000 0.212 309 K C 3.019 179.646 176.600 0.045 0.000 1.050 309 K CA 3.298 59.600 56.287 0.026 0.000 0.927 309 K CB -0.576 31.936 32.500 0.019 0.000 0.714 309 K HN 1.238 nan 8.250 nan 0.000 0.447 310 S N -0.274 115.467 115.700 0.068 0.000 2.419 310 S HA -0.118 5.191 4.470 1.398 0.000 0.233 310 S C 0.788 175.509 174.600 0.201 0.000 1.016 310 S CA 0.407 58.676 58.200 0.116 0.000 0.974 310 S CB -0.215 63.047 63.200 0.103 0.000 0.786 310 S HN 0.221 nan 8.310 nan 0.000 0.492 314 H N 2.245 121.321 119.070 0.009 0.000 2.577 314 H HA 0.104 5.499 4.556 1.399 0.000 0.306 314 H C 1.276 176.527 175.328 -0.129 0.000 1.109 314 H CA 0.058 56.075 56.048 -0.051 0.000 1.063 314 H CB 0.960 30.686 29.762 -0.059 0.000 1.535 314 H HN 0.130 nan 8.280 nan 0.000 0.532 315 L N 0.855 122.075 121.223 -0.004 0.000 2.042 315 L HA -0.146 5.033 4.340 1.398 0.000 0.210 315 L C 1.966 178.817 176.870 -0.033 0.000 1.076 315 L CA 1.787 56.610 54.840 -0.029 0.000 0.749 315 L CB -0.531 41.514 42.059 -0.023 0.000 0.893 315 L HN 0.106 nan 8.230 nan 0.000 0.432 316 T N -0.542 114.001 114.554 -0.017 0.000 2.701 316 T HA -0.167 5.022 4.350 1.398 0.000 0.263 316 T C 1.968 176.663 174.700 -0.007 0.000 1.040 316 T CA 2.077 64.173 62.100 -0.006 0.000 1.147 316 T CB -0.714 68.155 68.868 0.002 0.000 0.865 316 T HN 0.407 nan 8.240 nan 0.000 0.426 317 V N 0.313 120.219 119.914 -0.014 0.000 2.392 317 V HA -0.137 4.822 4.120 1.398 0.000 0.249 317 V C 1.257 177.311 176.094 -0.067 0.000 1.059 317 V CA 1.101 63.387 62.300 -0.024 0.000 1.051 317 V CB -1.085 30.734 31.823 -0.008 0.000 0.658 317 V HN 0.444 nan 8.190 nan 0.000 0.455 322 Y N 2.005 122.337 120.300 0.054 0.000 2.200 322 Y HA -0.110 5.279 4.550 1.398 0.000 0.290 322 Y C 1.853 177.807 175.900 0.090 0.000 1.137 322 Y CA 2.382 60.532 58.100 0.083 0.000 1.163 322 Y CB 0.026 38.526 38.460 0.065 0.000 0.988 322 Y HN 0.347 nan 8.280 nan 0.000 0.518 323 D N 0.331 120.770 120.400 0.065 0.000 2.092 323 D HA -0.182 5.297 4.640 1.398 0.000 0.193 323 D C 2.006 178.279 176.300 -0.045 0.000 0.994 323 D CA 1.710 55.702 54.000 -0.014 0.000 0.828 323 D CB -0.196 40.645 40.800 0.068 0.000 0.963 323 D HN 0.404 nan 8.370 nan 0.000 0.450 324 K N 0.271 120.681 120.400 0.015 0.000 2.103 324 K HA -0.100 5.059 4.320 1.398 0.000 0.207 324 K C 2.359 178.979 176.600 0.032 0.000 1.048 324 K CA 0.621 56.946 56.287 0.063 0.000 0.930 324 K CB -0.148 32.430 32.500 0.130 0.000 0.716 324 K HN 0.158 nan 8.250 nan 0.000 0.444 325 L N 0.486 121.658 121.223 -0.085 0.000 2.056 325 L HA -0.165 5.014 4.340 1.398 0.000 0.207 325 L C 2.271 179.023 176.870 -0.195 0.000 1.078 325 L CA 0.835 55.511 54.840 -0.273 0.000 0.749 325 L CB -0.369 41.411 42.059 -0.466 0.000 0.901 325 L HN -0.025 nan 8.230 nan 0.000 0.433 326 V N -0.657 119.154 119.914 -0.172 0.000 2.626 326 V HA -0.250 4.709 4.120 1.398 0.000 0.252 326 V C 2.289 178.386 176.094 0.006 0.000 1.067 326 V CA 1.387 63.651 62.300 -0.061 0.000 1.081 326 V CB -0.562 31.119 31.823 -0.238 0.000 0.686 326 V HN 0.504 nan 8.190 nan 0.000 0.468 327 Q N -1.045 118.747 119.800 -0.013 0.000 2.230 327 Q HA -0.049 5.130 4.340 1.398 0.000 0.202 327 Q C 1.153 177.165 176.000 0.022 0.000 0.963 327 Q CA 0.511 56.322 55.803 0.014 0.000 0.866 327 Q CB -0.120 28.628 28.738 0.017 0.000 0.931 327 Q HN 0.582 nan 8.270 nan 0.000 0.452 328 C N 2.885 122.188 119.300 0.006 0.000 2.611 328 C HA 0.093 5.392 4.460 1.398 0.000 0.416 328 C C -1.871 173.116 174.990 -0.005 0.000 1.366 328 C CA -1.340 57.639 59.018 -0.064 0.000 1.761 328 C CB -0.486 27.074 27.740 -0.301 0.000 2.619 328 C HN 0.260 nan 8.230 nan 0.000 0.606 329 P HA 0.143 nan 4.420 nan 0.000 0.268 329 P C -1.911 175.406 177.300 0.028 0.000 1.204 329 P CA -0.676 62.422 63.100 -0.004 0.000 0.768 329 P CB 0.168 31.850 31.700 -0.031 0.000 0.842 330 P HA -0.239 nan 4.420 nan 0.000 0.217 330 P C 0.770 178.159 177.300 0.148 0.000 1.151 330 P CA 1.602 64.817 63.100 0.191 0.000 0.849 330 P CB -0.112 31.667 31.700 0.131 0.000 0.787 331 E N -1.204 119.030 120.200 0.055 0.000 2.409 331 E HA -0.070 5.119 4.350 1.398 0.000 0.198 331 E C 1.919 178.490 176.600 -0.049 0.000 1.024 331 E CA 0.666 57.083 56.400 0.028 0.000 0.861 331 E CB -1.057 28.657 29.700 0.022 0.000 0.788 331 E HN 0.126 nan 8.360 nan 0.000 0.521 332 S N -0.676 114.915 115.700 -0.183 0.000 2.481 332 S HA 0.042 5.351 4.470 1.398 0.000 0.231 332 S C -0.096 174.173 174.600 -0.551 0.000 0.996 332 S CA 0.291 58.240 58.200 -0.417 0.000 0.942 332 S CB -0.049 62.764 63.200 -0.645 0.000 0.768 332 S HN 0.157 nan 8.310 nan 0.000 0.520 333 F N 0.719 120.640 119.950 -0.048 0.000 2.492 333 F HA 0.447 5.812 4.527 1.396 0.000 0.327 333 F C 1.067 176.841 175.800 -0.045 0.000 1.079 333 F CA -1.017 56.951 58.000 -0.053 0.000 0.967 333 F CB 1.273 40.263 39.000 -0.016 0.000 1.169 333 F HN -0.079 nan 8.300 nan 0.000 0.472 334 D N 0.712 121.176 120.400 0.107 0.000 2.216 334 D HA 0.077 5.556 4.640 1.398 0.000 0.208 334 D C -0.052 176.163 176.300 -0.142 0.000 0.960 334 D CA 1.305 55.301 54.000 -0.006 0.000 0.861 334 D CB 0.810 41.578 40.800 -0.052 0.000 0.985 334 D HN 0.060 nan 8.370 nan 0.000 0.493 335 V N 1.534 121.327 119.914 -0.202 0.000 2.760 335 V HA 0.411 5.370 4.120 1.398 0.000 0.309 335 V C -0.445 175.516 176.094 -0.222 0.000 1.077 335 V CA -0.722 61.376 62.300 -0.337 0.000 0.910 335 V CB 2.910 34.348 31.823 -0.641 0.000 1.008 335 V HN -0.081 nan 8.190 nan 0.000 0.424 336 I N 4.621 125.056 120.570 -0.224 0.000 2.447 336 I HA 0.427 5.436 4.170 1.398 0.000 0.287 336 I C -0.774 175.164 176.117 -0.298 0.000 1.023 336 I CA -0.498 60.651 61.300 -0.252 0.000 1.083 336 I CB 2.037 39.948 38.000 -0.149 0.000 1.245 336 I HN 0.372 nan 8.210 nan 0.000 0.434 337 L N 6.108 127.106 121.223 -0.376 0.000 2.315 337 L HA 0.266 5.445 4.340 1.398 0.000 0.278 337 L C 0.812 177.533 176.870 -0.249 0.000 1.088 337 L CA -0.182 54.483 54.840 -0.292 0.000 0.899 337 L CB 0.272 42.148 42.059 -0.305 0.000 1.277 337 L HN 0.642 nan 8.230 nan 0.000 0.431 338 D N 1.316 121.639 120.400 -0.129 0.000 2.137 338 D HA -0.077 5.402 4.640 1.398 0.000 0.202 338 D C 0.622 176.865 176.300 -0.095 0.000 0.970 338 D CA 0.696 54.621 54.000 -0.125 0.000 0.837 338 D CB 0.395 41.155 40.800 -0.066 0.000 0.981 338 D HN 0.582 nan 8.370 nan 0.000 0.475 339 E N 2.822 122.990 120.200 -0.054 0.000 2.558 339 E HA -0.095 5.094 4.350 1.398 0.000 0.255 339 E C 0.454 177.009 176.600 -0.075 0.000 0.968 339 E CA 0.095 56.463 56.400 -0.054 0.000 0.939 339 E CB 0.220 29.899 29.700 -0.035 0.000 0.921 339 E HN 0.248 nan 8.360 nan 0.000 0.477 340 N N 3.351 122.011 118.700 -0.067 0.000 2.188 340 N HA -0.220 5.359 4.740 1.398 0.000 0.184 340 N C 0.285 175.755 175.510 -0.067 0.000 1.018 340 N CA 0.843 53.852 53.050 -0.070 0.000 0.858 340 N CB -0.182 38.271 38.487 -0.057 0.000 0.989 340 N HN 0.532 nan 8.380 nan 0.000 0.426 341 Q N 0.244 120.009 119.800 -0.058 0.000 2.281 341 Q HA 0.113 5.292 4.340 1.398 0.000 0.267 341 Q C 0.762 176.718 176.000 -0.074 0.000 1.053 341 Q CA -0.209 55.561 55.803 -0.055 0.000 0.905 341 Q CB 0.957 29.668 28.738 -0.044 0.000 1.195 341 Q HN 0.413 nan 8.270 nan 0.000 0.398 342 L N 2.648 123.826 121.223 -0.076 0.000 2.079 342 L HA -0.284 4.895 4.340 1.398 0.000 0.210 342 L C 1.666 178.453 176.870 -0.137 0.000 1.081 342 L CA 1.860 56.638 54.840 -0.103 0.000 0.752 342 L CB -0.516 41.497 42.059 -0.076 0.000 0.896 342 L HN 0.730 nan 8.230 nan 0.000 0.433 343 D N -1.180 119.163 120.400 -0.096 0.000 2.178 343 D HA -0.211 5.267 4.640 1.398 0.000 0.201 343 D C 1.481 177.701 176.300 -0.133 0.000 0.980 343 D CA 1.206 55.146 54.000 -0.100 0.000 0.842 343 D CB -0.210 40.573 40.800 -0.029 0.000 0.948 343 D HN 0.243 nan 8.370 nan 0.000 0.472 344 D N 0.229 120.570 120.400 -0.099 0.000 2.183 344 D HA 0.084 5.563 4.640 1.398 0.000 0.205 344 D C 2.236 178.484 176.300 -0.086 0.000 0.962 344 D CA 1.274 55.228 54.000 -0.077 0.000 0.849 344 D CB -0.436 40.335 40.800 -0.048 0.000 0.978 344 D HN 0.296 nan 8.370 nan 0.000 0.488 345 A N 0.314 123.067 122.820 -0.112 0.000 1.933 345 A HA -0.188 4.970 4.320 1.398 0.000 0.218 345 A C 2.446 179.911 177.584 -0.198 0.000 1.175 345 A CA 1.161 53.131 52.037 -0.112 0.000 0.628 345 A CB -0.954 17.956 19.000 -0.150 0.000 0.814 345 A HN 0.330 nan 8.150 nan 0.000 0.444 346 C N -0.501 118.573 119.300 -0.377 0.000 2.429 346 C HA -0.071 5.228 4.460 1.398 0.000 0.277 346 C C 2.673 177.319 174.990 -0.573 0.000 1.262 346 C CA 1.166 59.715 59.018 -0.781 0.000 1.733 346 C CB -0.969 25.850 27.740 -1.536 0.000 2.010 346 C HN 0.596 nan 8.230 nan 0.000 0.483 347 E N -0.119 119.909 120.200 -0.286 0.000 2.150 347 E HA -0.154 5.035 4.350 1.398 0.000 0.193 347 E C 1.877 178.547 176.600 0.117 0.000 0.985 347 E CA 1.009 57.409 56.400 0.000 0.000 0.814 347 E CB -0.681 29.035 29.700 0.026 0.000 0.752 347 E HN 0.710 nan 8.360 nan 0.000 0.466 348 H N 1.289 120.333 119.070 -0.044 0.000 2.270 348 H HA -0.103 5.292 4.556 1.399 0.000 0.299 348 H C 2.084 177.443 175.328 0.051 0.000 1.077 348 H CA 1.452 57.498 56.048 -0.002 0.000 1.294 348 H CB -0.491 29.239 29.762 -0.054 0.000 1.371 348 H HN 0.148 nan 8.280 nan 0.000 0.491 349 L N 0.711 121.963 121.223 0.048 0.000 2.131 349 L HA -0.011 5.168 4.340 1.398 0.000 0.210 349 L C 2.504 179.524 176.870 0.250 0.000 1.092 349 L CA 1.924 56.774 54.840 0.017 0.000 0.759 349 L CB -1.119 40.885 42.059 -0.093 0.000 0.903 349 L HN 0.357 nan 8.230 nan 0.000 0.435 350 A N 0.051 123.065 122.820 0.323 0.000 1.898 350 A HA -0.230 4.929 4.320 1.398 0.000 0.216 350 A C 2.172 180.030 177.584 0.456 0.000 1.181 350 A CA 1.534 53.893 52.037 0.537 0.000 0.620 350 A CB -0.683 18.645 19.000 0.546 0.000 0.819 350 A HN 0.724 nan 8.150 nan 0.000 0.442 351 E N -1.731 118.668 120.200 0.332 0.000 2.106 351 E HA -0.255 4.934 4.350 1.398 0.000 0.192 351 E C 1.924 178.700 176.600 0.292 0.000 0.984 351 E CA 1.401 57.964 56.400 0.271 0.000 0.806 351 E CB -0.640 29.183 29.700 0.205 0.000 0.750 351 E HN 0.671 nan 8.360 nan 0.000 0.458 352 Y N 1.877 122.304 120.300 0.212 0.000 2.114 352 Y HA -0.153 5.234 4.550 1.394 0.000 0.284 352 Y C 2.065 178.074 175.900 0.182 0.000 1.143 352 Y CA 1.864 60.066 58.100 0.170 0.000 1.135 352 Y CB -0.156 38.368 38.460 0.107 0.000 0.980 352 Y HN -0.022 nan 8.280 nan 0.000 0.499 353 L N -0.029 121.377 121.223 0.304 0.000 2.191 353 L HA -0.166 5.013 4.340 1.398 0.000 0.212 353 L C 2.313 179.342 176.870 0.265 0.000 1.103 353 L CA 1.435 56.377 54.840 0.169 0.000 0.769 353 L CB -0.488 41.508 42.059 -0.104 0.000 0.908 353 L HN 0.224 nan 8.230 nan 0.000 0.438 354 E N 0.115 120.529 120.200 0.356 0.000 2.072 354 E HA -0.143 5.046 4.350 1.398 0.000 0.191 354 E C 2.159 178.915 176.600 0.260 0.000 0.985 354 E CA 0.939 57.551 56.400 0.353 0.000 0.801 354 E CB -0.029 29.837 29.700 0.276 0.000 0.750 354 E HN 0.167 nan 8.360 nan 0.000 0.452 355 V N 0.200 120.208 119.914 0.156 0.000 2.358 355 V HA -0.230 4.729 4.120 1.398 0.000 0.246 355 V C 2.011 178.143 176.094 0.064 0.000 1.047 355 V CA 1.896 64.244 62.300 0.080 0.000 1.035 355 V CB -0.641 31.185 31.823 0.006 0.000 0.658 355 V HN 0.373 nan 8.190 nan 0.000 0.452 356 Y N -0.359 119.870 120.300 -0.118 0.000 2.224 356 Y HA -0.264 5.120 4.550 1.390 0.000 0.289 356 Y C 2.377 178.310 175.900 0.056 0.000 1.146 356 Y CA 1.721 59.746 58.100 -0.125 0.000 1.182 356 Y CB -0.321 38.004 38.460 -0.225 0.000 0.983 356 Y HN 0.388 nan 8.280 nan 0.000 0.524 357 W N 1.445 122.753 121.300 0.014 0.000 2.358 357 W HA -0.238 5.259 4.660 1.395 0.000 0.303 357 W C 1.888 178.444 176.519 0.063 0.000 1.208 357 W CA 2.183 59.558 57.345 0.050 0.000 1.274 357 W CB -0.273 29.233 29.460 0.077 0.000 1.138 357 W HN 0.109 nan 8.180 nan 0.000 0.515 358 R N 0.064 120.660 120.500 0.161 0.000 2.090 358 R HA -0.067 5.112 4.340 1.398 0.000 0.228 358 R C 2.535 178.797 176.300 -0.063 0.000 1.110 358 R CA 1.460 57.599 56.100 0.064 0.000 0.973 358 R CB -0.763 29.605 30.300 0.112 0.000 0.869 358 R HN 0.095 nan 8.270 nan 0.000 0.440 359 A N 0.564 123.308 122.820 -0.126 0.000 1.969 359 A HA -0.134 5.025 4.320 1.398 0.000 0.218 359 A C 2.075 179.463 177.584 -0.327 0.000 1.169 359 A CA 1.853 53.769 52.037 -0.202 0.000 0.635 359 A CB -0.536 18.339 19.000 -0.208 0.000 0.810 359 A HN 0.463 nan 8.150 nan 0.000 0.445 360 T N -4.865 109.414 114.554 -0.457 0.000 3.065 360 T HA 0.143 5.332 4.350 1.398 0.000 0.252 360 T C 1.473 175.830 174.700 -0.572 0.000 1.099 360 T CA 0.919 62.702 62.100 -0.528 0.000 1.063 360 T CB -0.217 68.233 68.868 -0.697 0.000 0.948 360 T HN 0.627 nan 8.240 nan 0.000 0.506 361 H N 0.448 119.259 119.070 -0.433 0.000 2.274 361 H HA 0.392 5.787 4.556 1.398 0.000 0.271 361 H C 1.294 176.509 175.328 -0.189 0.000 0.945 361 H CA 0.960 56.782 56.048 -0.376 0.000 1.200 361 H CB 0.529 29.920 29.762 -0.618 0.000 1.456 361 H HN 0.660 nan 8.280 nan 0.000 0.536 362 H N 0.000 119.061 119.070 -0.015 0.000 2.539 362 H HA 0.000 5.395 4.556 1.398 0.000 0.296 362 H CA 0.000 nan 56.048 nan 0.000 1.023 362 H CB 0.000 nan 29.762 nan 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496