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 2wvt_1_A DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.605 176.600 0.009 0.000 1.382 35 E CA 0.000 56.407 56.400 0.012 0.000 0.976 35 E CB 0.000 29.707 29.700 0.012 0.000 0.812 36 I N 5.346 125.922 120.570 0.010 0.000 2.371 36 I HA 0.355 4.547 4.170 0.036 0.000 0.290 36 I C -1.758 174.359 176.117 -0.000 0.000 1.028 36 I CA -1.935 59.369 61.300 0.007 0.000 1.345 36 I CB 0.941 38.948 38.000 0.012 0.000 1.407 36 I HN 0.319 nan 8.210 nan 0.000 0.501 37 P HA 0.306 nan 4.420 nan 0.000 0.276 37 P C -1.053 176.227 177.300 -0.033 0.000 1.243 37 P CA -0.026 63.061 63.100 -0.021 0.000 0.768 37 P CB 0.827 32.513 31.700 -0.024 0.000 0.856 38 L N 3.373 124.566 121.223 -0.048 0.000 2.370 38 L HA 0.416 4.777 4.340 0.036 0.000 0.266 38 L C 1.455 178.231 176.870 -0.156 0.000 1.002 38 L CA -0.710 54.086 54.840 -0.073 0.000 0.818 38 L CB 2.380 44.421 42.059 -0.031 0.000 1.325 38 L HN 0.213 nan 8.230 nan 0.000 0.418 39 K N 0.996 121.208 120.400 -0.312 0.000 2.284 39 K HA 0.098 4.440 4.320 0.036 0.000 0.198 39 K C -0.061 176.171 176.600 -0.614 0.000 1.048 39 K CA 0.904 56.848 56.287 -0.571 0.000 0.987 39 K CB 0.378 32.328 32.500 -0.916 0.000 0.800 39 K HN 0.430 nan 8.250 nan 0.000 0.486 40 Y N -0.244 120.063 120.300 0.011 0.000 2.713 40 Y HA 0.330 4.902 4.550 0.036 0.000 0.269 40 Y C 0.771 176.650 175.900 -0.034 0.000 1.106 40 Y CA -0.960 57.136 58.100 -0.007 0.000 1.174 40 Y CB 0.448 38.922 38.460 0.022 0.000 1.186 40 Y HN -0.065 nan 8.280 nan 0.000 0.555 41 G N 0.401 109.224 108.800 0.039 0.000 2.574 41 G HA2 0.562 4.544 3.960 0.036 0.000 0.248 41 G HA3 0.562 4.544 3.960 0.036 0.000 0.248 41 G C -0.137 174.751 174.900 -0.021 0.000 1.422 41 G CA -0.425 44.680 45.100 0.010 0.000 1.051 41 G HN 0.363 nan 8.290 nan 0.000 0.560 42 A N -1.213 121.589 122.820 -0.031 0.000 2.520 42 A HA 0.429 4.771 4.320 0.036 0.000 0.235 42 A C 1.444 179.004 177.584 -0.039 0.000 1.065 42 A CA 1.076 53.084 52.037 -0.049 0.000 0.764 42 A CB 0.075 19.055 19.000 -0.034 0.000 1.002 42 A HN 1.211 nan 8.150 nan 0.000 0.502 43 T N -0.730 113.794 114.554 -0.050 0.000 2.978 43 T HA 0.118 4.490 4.350 0.036 0.000 0.248 43 T C 0.526 175.210 174.700 -0.027 0.000 1.018 43 T CA -0.001 62.075 62.100 -0.040 0.000 1.026 43 T CB -0.127 68.708 68.868 -0.055 0.000 1.032 43 T HN 0.539 nan 8.240 nan 0.000 0.485 44 N N 2.391 121.076 118.700 -0.024 0.000 2.515 44 N HA 0.487 5.249 4.740 0.036 0.000 0.279 44 N C -0.813 174.711 175.510 0.023 0.000 1.164 44 N CA -0.293 52.758 53.050 0.001 0.000 0.982 44 N CB 1.460 39.952 38.487 0.007 0.000 1.170 44 N HN 0.293 nan 8.380 nan 0.000 0.474 45 E N 0.300 120.523 120.200 0.037 0.000 2.113 45 E HA 0.509 4.881 4.350 0.036 0.000 0.273 45 E C 0.517 177.165 176.600 0.080 0.000 0.924 45 E CA -0.209 56.225 56.400 0.058 0.000 0.764 45 E CB 0.375 30.104 29.700 0.048 0.000 1.104 45 E HN 0.729 nan 8.360 nan 0.000 0.406 46 G N 4.148 113.016 108.800 0.115 0.000 2.601 46 G HA2 -0.310 3.672 3.960 0.036 0.000 0.261 46 G HA3 -0.310 3.672 3.960 0.036 0.000 0.261 46 G C -0.690 174.298 174.900 0.147 0.000 1.289 46 G CA -0.102 45.087 45.100 0.148 0.000 0.920 46 G HN 0.570 nan 8.290 nan 0.000 0.571 47 K N 0.848 121.340 120.400 0.154 0.000 2.276 47 K HA 0.348 4.689 4.320 0.036 0.000 0.283 47 K C 0.981 177.640 176.600 0.097 0.000 1.044 47 K CA -0.372 56.003 56.287 0.147 0.000 0.944 47 K CB 0.847 33.444 32.500 0.162 0.000 1.012 47 K HN 0.499 nan 8.250 nan 0.000 0.472 48 R N 1.799 122.344 120.500 0.075 0.000 2.640 48 R HA -0.075 4.287 4.340 0.036 0.000 0.270 48 R C 0.669 177.002 176.300 0.054 0.000 1.024 48 R CA 0.483 56.611 56.100 0.047 0.000 1.085 48 R CB 0.393 30.704 30.300 0.019 0.000 0.963 48 R HN 0.550 nan 8.270 nan 0.000 0.426 49 Q N 1.252 121.079 119.800 0.046 0.000 2.093 49 Q HA 0.038 4.400 4.340 0.036 0.000 0.217 49 Q C -0.842 175.181 176.000 0.038 0.000 0.785 49 Q CA 0.029 55.861 55.803 0.049 0.000 1.038 49 Q CB 0.633 29.403 28.738 0.053 0.000 1.190 49 Q HN 0.747 nan 8.270 nan 0.000 0.468 50 D N -0.358 120.059 120.400 0.028 0.000 2.400 50 D HA 0.009 4.671 4.640 0.036 0.000 0.238 50 D C -1.697 174.618 176.300 0.026 0.000 1.157 50 D CA -1.102 52.911 54.000 0.022 0.000 0.889 50 D CB 0.748 41.556 40.800 0.012 0.000 1.199 50 D HN -0.203 nan 8.370 nan 0.000 0.436 51 P HA -0.200 nan 4.420 nan 0.000 0.217 51 P C 1.135 178.452 177.300 0.028 0.000 1.148 51 P CA 1.890 65.005 63.100 0.025 0.000 0.828 51 P CB -0.036 31.675 31.700 0.018 0.000 0.783 52 A N -1.241 121.593 122.820 0.024 0.000 1.898 52 A HA -0.176 4.166 4.320 0.036 0.000 0.216 52 A C 2.220 179.835 177.584 0.051 0.000 1.181 52 A CA 1.908 53.962 52.037 0.028 0.000 0.620 52 A CB -1.291 17.716 19.000 0.012 0.000 0.819 52 A HN 0.109 nan 8.150 nan 0.000 0.442 53 M N -0.210 119.413 119.600 0.038 0.000 2.200 53 M HA -0.091 4.411 4.480 0.036 0.000 0.265 53 M C 2.125 178.483 176.300 0.098 0.000 1.066 53 M CA 1.483 56.810 55.300 0.046 0.000 1.127 53 M CB -0.466 32.137 32.600 0.006 0.000 1.379 53 M HN 0.486 nan 8.290 nan 0.000 0.420 54 Q N -0.486 119.357 119.800 0.073 0.000 2.135 54 Q HA -0.255 4.107 4.340 0.036 0.000 0.204 54 Q C 2.042 178.084 176.000 0.070 0.000 0.981 54 Q CA 1.641 57.488 55.803 0.074 0.000 0.856 54 Q CB -0.378 28.393 28.738 0.055 0.000 0.902 54 Q HN 0.385 nan 8.270 nan 0.000 0.425 55 K N 0.923 121.359 120.400 0.060 0.000 2.031 55 K HA -0.127 4.215 4.320 0.036 0.000 0.205 55 K C 1.652 178.257 176.600 0.008 0.000 1.049 55 K CA 0.876 57.180 56.287 0.028 0.000 0.939 55 K CB -0.532 31.978 32.500 0.017 0.000 0.717 55 K HN 0.124 nan 8.250 nan 0.000 0.438 56 F N 1.431 121.310 119.950 -0.120 0.000 2.063 56 F HA -0.274 4.275 4.527 0.037 0.000 0.298 56 F C 2.408 178.080 175.800 -0.214 0.000 1.109 56 F CA 2.199 60.068 58.000 -0.218 0.000 1.212 56 F CB -0.206 38.670 39.000 -0.207 0.000 0.973 56 F HN 0.030 nan 8.300 nan 0.000 0.480 57 R N 0.270 120.890 120.500 0.200 0.000 2.066 57 R HA -0.156 4.205 4.340 0.036 0.000 0.232 57 R C 1.872 178.189 176.300 0.028 0.000 1.131 57 R CA 1.984 58.160 56.100 0.127 0.000 0.955 57 R CB -0.565 29.830 30.300 0.158 0.000 0.851 57 R HN 0.268 nan 8.270 nan 0.000 0.432 58 D N 0.477 120.899 120.400 0.036 0.000 2.219 58 D HA -0.119 4.543 4.640 0.036 0.000 0.205 58 D C 1.440 177.776 176.300 0.059 0.000 0.970 58 D CA 0.687 54.718 54.000 0.052 0.000 0.851 58 D CB -0.355 40.474 40.800 0.049 0.000 0.943 58 D HN 0.246 nan 8.370 nan 0.000 0.488 59 N N 0.922 119.610 118.700 -0.021 0.000 2.094 59 N HA -0.172 4.590 4.740 0.036 0.000 0.191 59 N C 1.190 176.802 175.510 0.170 0.000 1.023 59 N CA 0.809 53.868 53.050 0.015 0.000 0.857 59 N CB 0.053 38.437 38.487 -0.172 0.000 1.013 59 N HN 0.080 nan 8.380 nan 0.000 0.426 60 R N -1.401 119.139 120.500 0.068 0.000 1.760 60 R HA -0.238 4.124 4.340 0.036 0.000 0.091 60 R C 0.302 176.673 176.300 0.118 0.000 0.933 60 R CA 1.256 57.398 56.100 0.069 0.000 1.912 60 R CB -1.765 28.562 30.300 0.046 0.000 0.561 60 R HN 0.364 nan 8.270 nan 0.000 0.695 61 L N 1.212 122.536 121.223 0.168 0.000 2.287 61 L HA 0.676 5.038 4.340 0.036 0.000 0.287 61 L C 0.313 177.077 176.870 -0.177 0.000 1.022 61 L CA 0.290 55.147 54.840 0.029 0.000 0.814 61 L CB 1.535 43.633 42.059 0.065 0.000 1.217 61 L HN 0.356 nan 8.230 nan 0.000 0.420 62 G N 3.292 111.757 108.800 -0.559 0.000 2.537 62 G HA2 0.808 4.790 3.960 0.036 0.000 0.308 62 G HA3 0.808 4.790 3.960 0.036 0.000 0.308 62 G C -1.646 172.927 174.900 -0.545 0.000 1.237 62 G CA -0.359 44.018 45.100 -1.205 0.000 0.968 62 G HN 0.920 nan 8.290 nan 0.000 0.481 63 A N -0.016 122.517 122.820 -0.478 0.000 2.340 63 A HA 0.795 5.136 4.320 0.036 0.000 0.331 63 A C -1.409 176.124 177.584 -0.085 0.000 1.140 63 A CA -0.655 51.328 52.037 -0.091 0.000 0.801 63 A CB 1.083 20.061 19.000 -0.037 0.000 1.234 63 A HN 0.593 nan 8.150 nan 0.000 0.469 64 F N 1.914 121.953 119.950 0.147 0.000 2.443 64 F HA 0.537 5.085 4.527 0.035 0.000 0.335 64 F C -0.198 175.819 175.800 0.361 0.000 1.104 64 F CA -0.709 57.416 58.000 0.208 0.000 1.013 64 F CB 1.319 40.504 39.000 0.308 0.000 1.136 64 F HN 0.290 nan 8.300 nan 0.000 0.470 65 I N 4.913 125.872 120.570 0.648 0.000 2.382 65 I HA 0.160 4.352 4.170 0.036 0.000 0.285 65 I C -0.867 175.576 176.117 0.542 0.000 1.007 65 I CA -0.611 61.044 61.300 0.593 0.000 1.142 65 I CB 1.186 39.516 38.000 0.549 0.000 1.289 65 I HN 0.529 nan 8.210 nan 0.000 0.453 66 H N 5.720 125.060 119.070 0.450 0.000 2.690 66 H HA 0.285 4.863 4.556 0.036 0.000 0.289 66 H C -1.093 174.627 175.328 0.653 0.000 1.089 66 H CA 0.058 56.346 56.048 0.400 0.000 1.299 66 H CB 0.641 30.541 29.762 0.230 0.000 1.405 66 H HN 0.473 nan 8.280 nan 0.000 0.463 67 W N 3.455 125.032 121.300 0.461 0.000 2.900 67 W HA 0.589 5.271 4.660 0.037 0.000 0.336 67 W C -0.421 176.173 176.519 0.125 0.000 1.064 67 W CA -0.702 56.865 57.345 0.369 0.000 1.237 67 W CB 1.649 31.370 29.460 0.435 0.000 1.391 67 W HN 0.699 nan 8.180 nan 0.000 0.468 68 G N 2.676 111.229 108.800 -0.411 0.000 2.570 68 G HA2 0.198 4.180 3.960 0.036 0.000 0.310 68 G HA3 0.198 4.180 3.960 0.036 0.000 0.310 68 G C -0.209 174.149 174.900 -0.904 0.000 1.266 68 G CA -0.673 43.981 45.100 -0.744 0.000 0.825 68 G HN 0.407 nan 8.290 nan 0.000 0.483 69 L N 0.064 120.822 121.223 -0.775 0.000 2.131 69 L HA -0.069 4.293 4.340 0.036 0.000 0.210 69 L C 2.781 179.495 176.870 -0.261 0.000 1.092 69 L CA 1.635 56.127 54.840 -0.580 0.000 0.759 69 L CB -0.684 40.956 42.059 -0.698 0.000 0.903 69 L HN 0.700 nan 8.230 nan 0.000 0.435 70 Y N -0.707 119.746 120.300 0.255 0.000 2.365 70 Y HA -0.186 4.386 4.550 0.036 0.000 0.287 70 Y C 2.428 178.529 175.900 0.336 0.000 1.162 70 Y CA 0.600 58.947 58.100 0.412 0.000 1.260 70 Y CB -1.379 37.358 38.460 0.462 0.000 0.976 70 Y HN 0.064 nan 8.280 nan 0.000 0.548 71 A N 0.995 123.981 122.820 0.276 0.000 2.067 71 A HA -0.049 4.293 4.320 0.036 0.000 0.219 71 A C 2.185 179.903 177.584 0.223 0.000 1.158 71 A CA 1.534 53.803 52.037 0.388 0.000 0.661 71 A CB -1.009 18.235 19.000 0.406 0.000 0.801 71 A HN 0.588 nan 8.150 nan 0.000 0.452 72 I N 0.467 121.108 120.570 0.118 0.000 2.110 72 I HA -0.131 4.061 4.170 0.036 0.000 0.236 72 I C -0.108 176.080 176.117 0.117 0.000 1.068 72 I CA 1.391 62.720 61.300 0.049 0.000 1.333 72 I CB -1.082 36.897 38.000 -0.035 0.000 1.054 72 I HN 0.252 nan 8.210 nan 0.000 0.402 73 P HA -0.053 nan 4.420 nan 0.000 0.221 73 P C 1.043 178.519 177.300 0.294 0.000 1.150 73 P CA 1.434 64.694 63.100 0.267 0.000 0.800 73 P CB -0.137 31.841 31.700 0.462 0.000 0.787 74 G N 0.048 109.062 108.800 0.357 0.000 2.356 74 G HA2 -0.102 3.880 3.960 0.036 0.000 0.296 74 G HA3 -0.102 3.880 3.960 0.036 0.000 0.296 74 G C 0.905 175.816 174.900 0.018 0.000 1.022 74 G CA 0.554 45.861 45.100 0.345 0.000 0.961 74 G HN 0.706 nan 8.290 nan 0.000 0.510 75 G N -1.374 107.497 108.800 0.119 0.000 2.175 75 G HA2 -0.165 3.816 3.960 0.036 0.000 0.244 75 G HA3 -0.165 3.816 3.960 0.036 0.000 0.244 75 G C 0.084 175.141 174.900 0.261 0.000 0.982 75 G CA 1.134 46.244 45.100 0.016 0.000 0.641 75 G HN 1.580 nan 8.290 nan 0.000 0.527 76 E N -0.427 119.960 120.200 0.311 0.000 2.199 76 E HA 0.581 4.953 4.350 0.036 0.000 0.269 76 E C -1.003 175.922 176.600 0.541 0.000 0.899 76 E CA -1.316 55.316 56.400 0.387 0.000 0.772 76 E CB 1.097 30.932 29.700 0.225 0.000 1.155 76 E HN 0.266 nan 8.360 nan 0.000 0.408 77 W N 5.375 126.884 121.300 0.349 0.000 3.042 77 W HA 0.250 4.932 4.660 0.035 0.000 0.337 77 W C -0.914 175.760 176.519 0.260 0.000 1.086 77 W CA -0.556 56.966 57.345 0.295 0.000 1.236 77 W CB 0.976 30.631 29.460 0.326 0.000 1.381 77 W HN 0.867 nan 8.180 nan 0.000 0.472 78 N N 3.449 122.078 118.700 -0.118 0.000 2.714 78 N HA -0.215 4.547 4.740 0.036 0.000 0.253 78 N C 0.789 176.334 175.510 0.058 0.000 1.024 78 N CA 1.175 54.194 53.050 -0.051 0.000 0.726 78 N CB -1.039 37.473 38.487 0.042 0.000 0.908 78 N HN 0.910 nan 8.380 nan 0.000 0.542 79 G N -0.413 108.416 108.800 0.048 0.000 2.155 79 G HA2 -0.376 3.606 3.960 0.036 0.000 0.257 79 G HA3 -0.376 3.606 3.960 0.036 0.000 0.257 79 G C -0.049 174.885 174.900 0.056 0.000 0.983 79 G CA 0.808 45.935 45.100 0.046 0.000 0.676 79 G HN 0.558 nan 8.290 nan 0.000 0.528 80 K N 0.447 120.905 120.400 0.097 0.000 2.463 80 K HA 0.564 4.906 4.320 0.036 0.000 0.255 80 K C -0.055 176.572 176.600 0.044 0.000 0.942 80 K CA -0.737 55.545 56.287 -0.009 0.000 0.814 80 K CB 1.762 34.179 32.500 -0.139 0.000 1.122 80 K HN 0.004 nan 8.250 nan 0.000 0.425 81 V N 5.460 125.390 119.914 0.027 0.000 2.455 81 V HA 0.172 4.314 4.120 0.036 0.000 0.273 81 V C -0.574 175.562 176.094 0.070 0.000 1.045 81 V CA -0.351 62.035 62.300 0.143 0.000 0.976 81 V CB 0.039 31.958 31.823 0.159 0.000 0.993 81 V HN 0.590 nan 8.190 nan 0.000 0.475 82 Y N 2.488 122.928 120.300 0.233 0.000 2.320 82 Y HA 0.452 5.024 4.550 0.036 0.000 0.334 82 Y C 1.471 177.509 175.900 0.230 0.000 1.055 82 Y CA -0.050 58.164 58.100 0.190 0.000 1.143 82 Y CB 1.560 40.166 38.460 0.243 0.000 1.193 82 Y HN 0.684 nan 8.280 nan 0.000 0.477 83 G N 2.064 110.961 108.800 0.162 0.000 2.650 83 G HA2 0.051 4.033 3.960 0.036 0.000 0.214 83 G HA3 0.051 4.033 3.960 0.036 0.000 0.214 83 G C 0.824 175.707 174.900 -0.027 0.000 1.136 83 G CA 0.363 45.492 45.100 0.047 0.000 0.789 83 G HN 0.864 nan 8.290 nan 0.000 0.536 84 G N -0.236 108.473 108.800 -0.151 0.000 2.634 84 G HA2 0.480 4.462 3.960 0.036 0.000 0.255 84 G HA3 0.480 4.462 3.960 0.036 0.000 0.255 84 G C 0.449 175.558 174.900 0.348 0.000 1.205 84 G CA 0.092 45.032 45.100 -0.266 0.000 0.884 84 G HN 0.573 nan 8.290 nan 0.000 0.549 85 A N -0.068 123.066 122.820 0.524 0.000 2.561 85 A HA 0.437 4.778 4.320 0.036 0.000 0.251 85 A C 1.841 179.848 177.584 0.705 0.000 1.062 85 A CA 0.750 53.124 52.037 0.562 0.000 0.761 85 A CB -0.055 19.291 19.000 0.576 0.000 0.986 85 A HN 1.758 nan 8.150 nan 0.000 0.510 86 A N 2.440 125.586 122.820 0.544 0.000 2.024 86 A HA -0.152 4.190 4.320 0.036 0.000 0.220 86 A C 1.885 179.643 177.584 0.290 0.000 1.164 86 A CA 1.737 54.050 52.037 0.459 0.000 0.643 86 A CB -0.297 18.946 19.000 0.406 0.000 0.806 86 A HN 0.961 nan 8.150 nan 0.000 0.451 87 E N -1.554 118.678 120.200 0.054 0.000 2.478 87 E HA -0.167 4.204 4.350 0.036 0.000 0.198 87 E C 0.715 177.222 176.600 -0.155 0.000 1.046 87 E CA 0.480 56.585 56.400 -0.490 0.000 0.870 87 E CB -0.401 28.602 29.700 -1.162 0.000 0.818 87 E HN 0.809 nan 8.360 nan 0.000 0.527 88 W N 0.761 121.997 121.300 -0.107 0.000 3.239 88 W HA 0.272 4.954 4.660 0.036 0.000 0.368 88 W C 1.472 177.418 176.519 -0.955 0.000 1.154 88 W CA -0.607 56.478 57.345 -0.433 0.000 1.860 88 W CB 0.136 29.158 29.460 -0.731 0.000 1.094 88 W HN 0.072 nan 8.180 nan 0.000 0.643 89 L N 1.619 122.673 121.223 -0.282 0.000 2.079 89 L HA -0.184 4.178 4.340 0.036 0.000 0.210 89 L C 2.503 178.983 176.870 -0.650 0.000 1.081 89 L CA 1.989 56.685 54.840 -0.239 0.000 0.752 89 L CB -0.644 41.516 42.059 0.167 0.000 0.896 89 L HN 0.025 nan 8.230 nan 0.000 0.433 90 K N -1.264 118.471 120.400 -1.109 0.000 2.074 90 K HA -0.239 4.103 4.320 0.036 0.000 0.209 90 K C 2.308 178.362 176.600 -0.911 0.000 1.048 90 K CA 1.795 57.300 56.287 -1.303 0.000 0.926 90 K CB -0.311 31.176 32.500 -1.689 0.000 0.713 90 K HN 0.457 nan 8.250 nan 0.000 0.444 91 S N -0.380 114.769 115.700 -0.919 0.000 2.357 91 S HA -0.094 4.398 4.470 0.036 0.000 0.221 91 S C 1.709 176.099 174.600 -0.350 0.000 1.031 91 S CA 0.865 58.645 58.200 -0.701 0.000 0.982 91 S CB -0.421 62.397 63.200 -0.637 0.000 0.853 91 S HN 0.571 nan 8.310 nan 0.000 0.458 92 W N 1.349 122.507 121.300 -0.237 0.000 2.358 92 W HA 0.070 4.752 4.660 0.036 0.000 0.303 92 W C 2.502 178.747 176.519 -0.457 0.000 1.208 92 W CA 0.297 57.471 57.345 -0.284 0.000 1.274 92 W CB -0.283 28.969 29.460 -0.347 0.000 1.138 92 W HN 0.372 nan 8.180 nan 0.000 0.515 93 A N 0.188 122.742 122.820 -0.444 0.000 2.307 93 A HA 0.105 4.446 4.320 0.036 0.000 0.218 93 A C 0.728 178.199 177.584 -0.188 0.000 1.228 93 A CA 0.015 51.836 52.037 -0.361 0.000 0.857 93 A CB -0.411 18.304 19.000 -0.474 0.000 0.897 93 A HN 0.104 nan 8.150 nan 0.000 0.495 94 K N -0.290 119.978 120.400 -0.220 0.000 3.490 94 K HA -0.141 4.201 4.320 0.036 0.000 0.273 94 K C -0.426 176.057 176.600 -0.195 0.000 0.916 94 K CA 0.616 56.785 56.287 -0.197 0.000 0.718 94 K CB -2.636 29.818 32.500 -0.076 0.000 1.477 94 K HN 0.277 nan 8.250 nan 0.000 0.452 95 V N 1.646 121.363 119.914 -0.330 0.000 2.432 95 V HA 0.145 4.286 4.120 0.036 0.000 0.271 95 V C -1.566 174.439 176.094 -0.148 0.000 1.046 95 V CA -1.568 60.597 62.300 -0.226 0.000 0.945 95 V CB 0.982 32.582 31.823 -0.371 0.000 0.992 95 V HN 0.195 nan 8.190 nan 0.000 0.471 96 P HA 0.138 nan 4.420 nan 0.000 0.269 96 P C 0.718 178.028 177.300 0.018 0.000 1.209 96 P CA 0.018 63.105 63.100 -0.022 0.000 0.776 96 P CB 0.789 32.505 31.700 0.027 0.000 0.876 97 A N 3.336 126.152 122.820 -0.006 0.000 1.903 97 A HA -0.285 4.057 4.320 0.036 0.000 0.219 97 A C 1.706 179.319 177.584 0.048 0.000 1.191 97 A CA 2.577 54.624 52.037 0.016 0.000 0.638 97 A CB -1.686 17.310 19.000 -0.007 0.000 0.823 97 A HN 0.697 nan 8.150 nan 0.000 0.451 98 D N -0.727 119.707 120.400 0.056 0.000 2.123 98 D HA -0.206 4.455 4.640 0.036 0.000 0.196 98 D C 1.789 178.147 176.300 0.097 0.000 0.992 98 D CA 1.458 55.504 54.000 0.076 0.000 0.833 98 D CB -0.540 40.309 40.800 0.082 0.000 0.954 98 D HN 0.636 nan 8.370 nan 0.000 0.455 99 E N -0.782 119.495 120.200 0.128 0.000 2.106 99 E HA -0.143 4.229 4.350 0.036 0.000 0.192 99 E C 1.636 178.365 176.600 0.215 0.000 0.984 99 E CA 0.617 57.127 56.400 0.183 0.000 0.806 99 E CB -0.225 29.622 29.700 0.245 0.000 0.750 99 E HN 0.528 nan 8.360 nan 0.000 0.458 100 W N 1.051 122.348 121.300 -0.004 0.000 2.381 100 W HA -0.138 4.543 4.660 0.035 0.000 0.301 100 W C 1.571 178.052 176.519 -0.063 0.000 1.205 100 W CA 0.828 58.136 57.345 -0.062 0.000 1.285 100 W CB -0.144 29.217 29.460 -0.164 0.000 1.133 100 W HN 0.052 nan 8.180 nan 0.000 0.521 101 L N 0.893 122.119 121.223 0.006 0.000 2.376 101 L HA -0.148 4.214 4.340 0.036 0.000 0.219 101 L C 2.385 179.186 176.870 -0.115 0.000 1.133 101 L CA 0.834 55.594 54.840 -0.134 0.000 0.816 101 L CB -0.686 41.213 42.059 -0.267 0.000 0.933 101 L HN -0.150 nan 8.230 nan 0.000 0.449 102 K N 0.391 120.755 120.400 -0.059 0.000 2.281 102 K HA -0.141 4.201 4.320 0.036 0.000 0.203 102 K C 1.974 178.505 176.600 -0.115 0.000 1.046 102 K CA 0.986 57.248 56.287 -0.042 0.000 0.938 102 K CB -0.164 32.341 32.500 0.009 0.000 0.737 102 K HN 0.345 nan 8.250 nan 0.000 0.458 103 L N 0.457 121.540 121.223 -0.234 0.000 2.263 103 L HA -0.215 4.147 4.340 0.036 0.000 0.216 103 L C 2.281 178.991 176.870 -0.268 0.000 1.111 103 L CA 0.937 55.602 54.840 -0.291 0.000 0.773 103 L CB -0.445 41.300 42.059 -0.525 0.000 0.906 103 L HN 0.277 nan 8.230 nan 0.000 0.439 104 M N -0.445 118.973 119.600 -0.304 0.000 2.192 104 M HA -0.265 4.237 4.480 0.036 0.000 0.259 104 M C 1.494 177.759 176.300 -0.057 0.000 1.071 104 M CA 1.605 56.758 55.300 -0.245 0.000 1.082 104 M CB -0.498 32.019 32.600 -0.139 0.000 1.373 104 M HN 0.228 nan 8.290 nan 0.000 0.408 105 D N -0.089 120.285 120.400 -0.044 0.000 2.264 105 D HA -0.120 4.541 4.640 0.036 0.000 0.208 105 D C 1.634 177.932 176.300 -0.003 0.000 0.966 105 D CA 1.044 55.040 54.000 -0.007 0.000 0.864 105 D CB -0.193 40.599 40.800 -0.013 0.000 0.933 105 D HN 0.540 nan 8.370 nan 0.000 0.499 106 Q N -0.980 118.805 119.800 -0.024 0.000 2.319 106 Q HA 0.013 4.375 4.340 0.036 0.000 0.202 106 Q C 0.403 176.394 176.000 -0.016 0.000 0.896 106 Q CA -0.317 55.467 55.803 -0.032 0.000 0.942 106 Q CB 0.563 29.262 28.738 -0.064 0.000 1.083 106 Q HN 0.354 nan 8.270 nan 0.000 0.510 107 W N 2.475 123.656 121.300 -0.199 0.000 2.585 107 W HA 0.175 4.857 4.660 0.036 0.000 0.337 107 W C -0.665 175.776 176.519 -0.129 0.000 1.226 107 W CA 0.246 57.448 57.345 -0.238 0.000 1.463 107 W CB 0.167 29.435 29.460 -0.321 0.000 1.458 107 W HN 0.009 nan 8.180 nan 0.000 0.458 108 N N 7.510 125.936 118.700 -0.457 0.000 2.751 108 N HA 0.181 4.943 4.740 0.036 0.000 0.234 108 N C -2.774 172.458 175.510 -0.464 0.000 1.403 108 N CA -1.229 51.648 53.050 -0.289 0.000 0.747 108 N CB 1.070 39.529 38.487 -0.048 0.000 1.326 108 N HN 0.050 nan 8.380 nan 0.000 0.532 109 P HA 0.107 nan 4.420 nan 0.000 0.244 109 P C 0.661 177.762 177.300 -0.332 0.000 1.769 109 P CA -0.077 62.622 63.100 -0.669 0.000 1.102 109 P CB 0.570 31.793 31.700 -0.795 0.000 1.937 110 T N 1.505 116.003 114.554 -0.093 0.000 2.881 110 T HA -0.080 4.292 4.350 0.036 0.000 0.270 110 T C 1.364 176.127 174.700 0.104 0.000 1.068 110 T CA 1.311 63.465 62.100 0.089 0.000 1.131 110 T CB -0.144 68.756 68.868 0.054 0.000 0.871 110 T HN 0.295 nan 8.240 nan 0.000 0.479 111 K N 0.053 120.490 120.400 0.061 0.000 2.444 111 K HA 0.116 4.457 4.320 0.036 0.000 0.193 111 K C 0.324 177.005 176.600 0.134 0.000 1.024 111 K CA -0.345 55.990 56.287 0.080 0.000 1.077 111 K CB 0.039 32.567 32.500 0.046 0.000 0.833 111 K HN 0.347 nan 8.250 nan 0.000 0.517 112 F N 2.994 122.937 119.950 -0.011 0.000 2.578 112 F HA -0.029 4.519 4.527 0.036 0.000 0.376 112 F C -0.065 175.710 175.800 -0.042 0.000 1.085 112 F CA -0.009 57.953 58.000 -0.063 0.000 1.260 112 F CB 0.424 39.331 39.000 -0.154 0.000 1.095 112 F HN -0.079 nan 8.300 nan 0.000 0.573 113 D N 4.860 124.725 120.400 -0.891 0.000 2.616 113 D HA 0.315 4.977 4.640 0.036 0.000 0.238 113 D C 0.276 175.952 176.300 -1.040 0.000 1.354 113 D CA -0.013 53.517 54.000 -0.783 0.000 0.970 113 D CB 1.660 42.302 40.800 -0.264 0.000 1.369 113 D HN 0.654 nan 8.370 nan 0.000 0.585 114 A N 4.209 126.311 122.820 -1.198 0.000 2.019 114 A HA -0.153 4.188 4.320 0.036 0.000 0.219 114 A C 1.832 179.177 177.584 -0.399 0.000 1.164 114 A CA 1.254 52.776 52.037 -0.859 0.000 0.644 114 A CB -0.122 18.598 19.000 -0.466 0.000 0.805 114 A HN 0.580 nan 8.150 nan 0.000 0.449 115 K N -0.267 119.967 120.400 -0.278 0.000 2.155 115 K HA -0.073 4.269 4.320 0.036 0.000 0.203 115 K C 1.925 178.479 176.600 -0.077 0.000 1.052 115 K CA 1.383 57.583 56.287 -0.145 0.000 0.948 115 K CB -0.098 32.340 32.500 -0.105 0.000 0.728 115 K HN 0.421 nan 8.250 nan 0.000 0.448 116 K N -0.467 119.902 120.400 -0.051 0.000 2.155 116 K HA -0.117 4.225 4.320 0.036 0.000 0.203 116 K C 1.779 178.458 176.600 0.131 0.000 1.052 116 K CA 1.043 57.355 56.287 0.041 0.000 0.948 116 K CB -0.013 32.532 32.500 0.076 0.000 0.728 116 K HN 0.157 nan 8.250 nan 0.000 0.448 117 W N 1.022 122.222 121.300 -0.167 0.000 2.381 117 W HA -0.055 4.628 4.660 0.038 0.000 0.301 117 W C 2.438 178.892 176.519 -0.109 0.000 1.205 117 W CA 1.012 58.298 57.345 -0.099 0.000 1.285 117 W CB -0.885 28.528 29.460 -0.079 0.000 1.133 117 W HN 0.084 nan 8.180 nan 0.000 0.521 118 A N 0.075 122.910 122.820 0.026 0.000 1.933 118 A HA -0.205 4.137 4.320 0.036 0.000 0.218 118 A C 2.085 179.708 177.584 0.066 0.000 1.175 118 A CA 1.922 53.995 52.037 0.060 0.000 0.628 118 A CB -0.783 18.181 19.000 -0.060 0.000 0.814 118 A HN 0.287 nan 8.150 nan 0.000 0.444 119 K N -0.783 119.621 120.400 0.007 0.000 2.057 119 K HA -0.145 4.196 4.320 0.036 0.000 0.207 119 K C 2.129 178.694 176.600 -0.057 0.000 1.049 119 K CA 1.673 57.948 56.287 -0.020 0.000 0.931 119 K CB -0.269 32.215 32.500 -0.027 0.000 0.714 119 K HN 0.528 nan 8.250 nan 0.000 0.440 120 M N 0.368 119.902 119.600 -0.110 0.000 2.108 120 M HA -0.206 4.295 4.480 0.036 0.000 0.261 120 M C 2.038 178.201 176.300 -0.228 0.000 1.066 120 M CA 1.942 57.100 55.300 -0.236 0.000 1.107 120 M CB -0.156 32.159 32.600 -0.475 0.000 1.356 120 M HN 0.271 nan 8.290 nan 0.000 0.406 121 A N 0.263 122.993 122.820 -0.151 0.000 1.855 121 A HA -0.220 4.122 4.320 0.036 0.000 0.215 121 A C 2.021 179.565 177.584 -0.067 0.000 1.191 121 A CA 2.136 54.101 52.037 -0.119 0.000 0.613 121 A CB -0.714 18.292 19.000 0.010 0.000 0.829 121 A HN 0.508 nan 8.150 nan 0.000 0.442 122 K N 0.323 120.711 120.400 -0.019 0.000 2.063 122 K HA -0.156 4.186 4.320 0.036 0.000 0.208 122 K C 1.758 178.343 176.600 -0.025 0.000 1.048 122 K CA 2.078 58.355 56.287 -0.017 0.000 0.928 122 K CB -0.302 32.197 32.500 -0.002 0.000 0.713 122 K HN 0.626 nan 8.250 nan 0.000 0.442 123 E N -0.435 119.743 120.200 -0.037 0.000 2.274 123 E HA -0.110 4.261 4.350 0.036 0.000 0.194 123 E C 1.787 178.378 176.600 -0.015 0.000 0.996 123 E CA 0.862 57.245 56.400 -0.028 0.000 0.840 123 E CB -0.073 29.602 29.700 -0.041 0.000 0.772 123 E HN 0.392 nan 8.360 nan 0.000 0.491 124 M N -0.515 119.064 119.600 -0.035 0.000 2.394 124 M HA -0.021 4.481 4.480 0.036 0.000 0.264 124 M C 1.096 177.433 176.300 0.062 0.000 1.073 124 M CA 1.550 56.850 55.300 0.001 0.000 1.111 124 M CB 0.320 32.892 32.600 -0.046 0.000 1.401 124 M HN 0.246 nan 8.290 nan 0.000 0.448 125 G N 0.781 109.618 108.800 0.061 0.000 2.157 125 G HA2 -0.245 3.736 3.960 0.036 0.000 0.239 125 G HA3 -0.245 3.736 3.960 0.036 0.000 0.239 125 G C 0.234 175.225 174.900 0.151 0.000 0.982 125 G CA 0.475 45.664 45.100 0.147 0.000 0.650 125 G HN 0.682 nan 8.290 nan 0.000 0.527 126 T N -1.303 113.271 114.554 0.032 0.000 2.870 126 T HA 0.572 4.944 4.350 0.036 0.000 0.300 126 T C 1.155 175.827 174.700 -0.047 0.000 0.989 126 T CA 0.243 62.322 62.100 -0.035 0.000 1.139 126 T CB 1.526 70.304 68.868 -0.150 0.000 0.920 126 T HN 0.038 nan 8.240 nan 0.000 0.537 127 K N 2.023 122.420 120.400 -0.005 0.000 2.361 127 K HA 0.172 4.514 4.320 0.036 0.000 0.194 127 K C -0.071 176.559 176.600 0.050 0.000 1.032 127 K CA 0.320 56.611 56.287 0.007 0.000 1.048 127 K CB -0.036 32.486 32.500 0.035 0.000 0.842 127 K HN 0.933 nan 8.250 nan 0.000 0.526 128 Y N -3.586 116.543 120.300 -0.286 0.000 2.624 128 Y HA 0.585 5.157 4.550 0.037 0.000 0.334 128 Y C -1.056 174.554 175.900 -0.484 0.000 1.155 128 Y CA -1.543 56.297 58.100 -0.433 0.000 1.046 128 Y CB 1.175 39.248 38.460 -0.644 0.000 1.316 128 Y HN -0.337 nan 8.280 nan 0.000 0.457 129 V N 2.531 122.141 119.914 -0.507 0.000 2.531 129 V HA 0.421 4.562 4.120 0.036 0.000 0.301 129 V C -0.900 174.986 176.094 -0.346 0.000 1.034 129 V CA -1.248 60.730 62.300 -0.536 0.000 0.865 129 V CB 1.804 33.161 31.823 -0.777 0.000 0.995 129 V HN 0.730 nan 8.190 nan 0.000 0.424 130 K N 5.649 125.833 120.400 -0.360 0.000 2.240 130 K HA 0.703 5.045 4.320 0.036 0.000 0.271 130 K C -1.104 175.508 176.600 0.020 0.000 1.018 130 K CA -0.346 55.797 56.287 -0.240 0.000 0.874 130 K CB 1.817 33.862 32.500 -0.758 0.000 1.098 130 K HN 0.519 nan 8.250 nan 0.000 0.458 131 I N 2.048 122.758 120.570 0.233 0.000 2.433 131 I HA 0.093 4.285 4.170 0.036 0.000 0.292 131 I C 0.486 176.792 176.117 0.315 0.000 1.001 131 I CA -0.953 60.541 61.300 0.324 0.000 1.119 131 I CB 2.021 40.231 38.000 0.349 0.000 1.289 131 I HN 0.587 nan 8.210 nan 0.000 0.438 132 T N 0.440 115.128 114.554 0.223 0.000 2.825 132 T HA 0.019 4.391 4.350 0.036 0.000 0.270 132 T C 1.354 176.175 174.700 0.201 0.000 0.919 132 T CA -0.180 61.996 62.100 0.127 0.000 1.159 132 T CB 0.081 68.888 68.868 -0.101 0.000 0.889 132 T HN 0.871 nan 8.240 nan 0.000 0.565 133 T N 0.674 115.349 114.554 0.200 0.000 2.746 133 T HA -0.067 4.305 4.350 0.036 0.000 0.267 133 T C 0.587 175.457 174.700 0.284 0.000 1.039 133 T CA 0.746 62.914 62.100 0.113 0.000 1.142 133 T CB -0.447 68.308 68.868 -0.190 0.000 0.866 133 T HN 0.893 nan 8.240 nan 0.000 0.444 134 K N -0.306 120.236 120.400 0.236 0.000 2.543 134 K HA 0.423 4.765 4.320 0.036 0.000 0.255 134 K C -0.946 175.726 176.600 0.121 0.000 0.934 134 K CA -1.023 55.334 56.287 0.117 0.000 0.810 134 K CB 1.571 34.091 32.500 0.033 0.000 1.315 134 K HN 0.194 nan 8.250 nan 0.000 0.433 135 H N 1.261 120.338 119.070 0.012 0.000 2.584 135 H HA 0.206 4.784 4.556 0.036 0.000 0.299 135 H C 0.641 175.807 175.328 -0.270 0.000 1.548 135 H CA -0.179 55.814 56.048 -0.090 0.000 1.544 135 H CB 0.878 30.591 29.762 -0.081 0.000 1.732 135 H HN 0.786 nan 8.280 nan 0.000 0.813 136 H N 0.423 119.059 119.070 -0.724 0.000 2.387 136 H HA -0.164 4.414 4.556 0.036 0.000 0.299 136 H C 1.963 176.691 175.328 -1.000 0.000 1.099 136 H CA 1.632 56.926 56.048 -1.255 0.000 1.315 136 H CB -0.373 27.997 29.762 -2.320 0.000 1.380 136 H HN 0.688 nan 8.280 nan 0.000 0.513 137 E N 0.321 120.308 120.200 -0.354 0.000 2.219 137 E HA -0.150 4.222 4.350 0.036 0.000 0.198 137 E C 1.540 178.179 176.600 0.064 0.000 0.998 137 E CA 1.079 57.508 56.400 0.048 0.000 0.818 137 E CB -0.251 29.649 29.700 0.333 0.000 0.741 137 E HN 0.479 nan 8.360 nan 0.000 0.477 138 G N 0.699 109.505 108.800 0.009 0.000 2.175 138 G HA2 -0.328 3.654 3.960 0.036 0.000 0.244 138 G HA3 -0.328 3.654 3.960 0.036 0.000 0.244 138 G C -0.086 174.875 174.900 0.101 0.000 0.982 138 G CA 0.047 45.169 45.100 0.036 0.000 0.641 138 G HN 0.399 nan 8.290 nan 0.000 0.527 139 F N 2.551 122.470 119.950 -0.051 0.000 2.467 139 F HA 0.573 5.122 4.527 0.036 0.000 0.362 139 F C 0.737 176.432 175.800 -0.176 0.000 1.090 139 F CA -0.960 56.961 58.000 -0.132 0.000 1.202 139 F CB 0.436 39.294 39.000 -0.237 0.000 1.113 139 F HN 0.182 nan 8.300 nan 0.000 0.541 140 C N 7.874 126.609 119.300 -0.942 0.000 2.330 140 C HA 0.303 4.785 4.460 0.036 0.000 0.344 140 C C 1.591 176.007 174.990 -0.957 0.000 1.273 140 C CA -0.840 57.693 59.018 -0.809 0.000 1.879 140 C CB 0.552 27.625 27.740 -1.112 0.000 2.376 140 C HN 0.926 nan 8.230 nan 0.000 0.534 141 L N 1.720 122.724 121.223 -0.366 0.000 2.599 141 L HA 0.106 4.468 4.340 0.036 0.000 0.230 141 L C 0.309 177.176 176.870 -0.004 0.000 1.141 141 L CA 0.411 55.104 54.840 -0.245 0.000 0.877 141 L CB -0.329 41.712 42.059 -0.030 0.000 1.009 141 L HN 0.840 nan 8.230 nan 0.000 0.447 142 W N -0.567 120.601 121.300 -0.222 0.000 2.864 142 W HA 0.474 5.155 4.660 0.036 0.000 0.343 142 W C -2.634 173.845 176.519 -0.066 0.000 1.109 142 W CA -2.476 54.830 57.345 -0.065 0.000 1.192 142 W CB 0.546 30.043 29.460 0.062 0.000 1.426 142 W HN -0.318 nan 8.180 nan 0.000 0.529 143 P HA 0.007 nan 4.420 nan 0.000 0.249 143 P C 0.090 177.208 177.300 -0.302 0.000 1.737 143 P CA 0.361 63.332 63.100 -0.216 0.000 1.128 143 P CB 0.526 32.200 31.700 -0.044 0.000 1.942 144 S N 2.186 117.459 115.700 -0.713 0.000 2.549 144 S HA 0.013 4.505 4.470 0.036 0.000 0.286 144 S C 1.423 175.880 174.600 -0.238 0.000 1.314 144 S CA -0.325 57.597 58.200 -0.464 0.000 1.062 144 S CB 0.345 63.162 63.200 -0.637 0.000 0.865 144 S HN 0.335 nan 8.310 nan 0.000 0.498 145 K N 3.101 123.372 120.400 -0.216 0.000 2.362 145 K HA -0.049 4.293 4.320 0.036 0.000 0.200 145 K C 0.168 176.484 176.600 -0.474 0.000 1.046 145 K CA 1.250 57.280 56.287 -0.429 0.000 0.952 145 K CB -0.054 32.027 32.500 -0.697 0.000 0.753 145 K HN 0.826 nan 8.250 nan 0.000 0.466 146 Y N -0.680 119.632 120.300 0.020 0.000 2.467 146 Y HA 0.195 4.767 4.550 0.036 0.000 0.250 146 Y C 0.368 176.379 175.900 0.184 0.000 1.155 146 Y CA -0.138 58.033 58.100 0.119 0.000 1.249 146 Y CB 1.207 39.761 38.460 0.156 0.000 1.146 146 Y HN -0.134 nan 8.280 nan 0.000 0.524 147 T N -0.561 114.071 114.554 0.129 0.000 2.853 147 T HA 0.220 4.591 4.350 0.036 0.000 0.311 147 T C 0.331 174.934 174.700 -0.162 0.000 1.307 147 T CA -0.763 61.349 62.100 0.020 0.000 1.019 147 T CB 1.310 70.272 68.868 0.156 0.000 1.264 147 T HN 0.242 nan 8.240 nan 0.000 0.497 148 K N 1.318 121.514 120.400 -0.340 0.000 2.418 148 K HA 0.066 4.407 4.320 0.036 0.000 0.195 148 K C -0.363 176.049 176.600 -0.314 0.000 1.035 148 K CA 0.541 56.604 56.287 -0.373 0.000 1.003 148 K CB -0.099 32.122 32.500 -0.464 0.000 0.793 148 K HN 0.514 nan 8.250 nan 0.000 0.494 149 Y N 3.161 123.443 120.300 -0.030 0.000 2.667 149 Y HA 0.166 4.738 4.550 0.036 0.000 0.340 149 Y C 0.320 176.150 175.900 -0.116 0.000 1.303 149 Y CA -0.334 57.779 58.100 0.021 0.000 1.769 149 Y CB -0.286 38.220 38.460 0.077 0.000 1.804 149 Y HN 0.145 nan 8.280 nan 0.000 0.451 150 T N -4.281 110.223 114.554 -0.084 0.000 2.865 150 T HA 0.370 4.742 4.350 0.036 0.000 0.294 150 T C 0.970 175.502 174.700 -0.279 0.000 1.119 150 T CA -0.384 61.448 62.100 -0.447 0.000 1.007 150 T CB 0.956 69.555 68.868 -0.450 0.000 1.225 150 T HN 0.091 nan 8.240 nan 0.000 0.515 151 V N -0.243 119.397 119.914 -0.458 0.000 2.568 151 V HA 0.015 4.156 4.120 0.036 0.000 0.253 151 V C 2.971 179.082 176.094 0.027 0.000 1.072 151 V CA 1.928 64.159 62.300 -0.114 0.000 1.084 151 V CB -2.129 29.651 31.823 -0.071 0.000 0.676 151 V HN 1.067 nan 8.190 nan 0.000 0.469 152 A N 1.135 123.926 122.820 -0.048 0.000 1.940 152 A HA -0.177 4.164 4.320 0.036 0.000 0.219 152 A C 1.718 179.308 177.584 0.009 0.000 1.176 152 A CA 2.081 54.107 52.037 -0.019 0.000 0.631 152 A CB -0.744 18.218 19.000 -0.064 0.000 0.814 152 A HN 0.648 nan 8.150 nan 0.000 0.446 153 N N 0.537 119.246 118.700 0.016 0.000 2.451 153 N HA 0.100 4.862 4.740 0.036 0.000 0.264 153 N C -0.099 175.457 175.510 0.077 0.000 1.167 153 N CA 0.776 53.844 53.050 0.031 0.000 0.898 153 N CB 0.261 38.750 38.487 0.002 0.000 1.176 153 N HN 0.668 nan 8.380 nan 0.000 0.507 154 T N -3.937 110.690 114.554 0.121 0.000 2.926 154 T HA 0.462 4.833 4.350 0.036 0.000 0.289 154 T C -2.071 172.723 174.700 0.158 0.000 1.054 154 T CA -1.820 60.384 62.100 0.174 0.000 1.015 154 T CB 2.455 71.530 68.868 0.344 0.000 1.167 154 T HN -0.306 nan 8.240 nan 0.000 0.526 155 P HA -0.027 nan 4.420 nan 0.000 0.220 155 P C 0.783 178.169 177.300 0.144 0.000 1.148 155 P CA 0.692 63.860 63.100 0.113 0.000 0.803 155 P CB -0.120 31.633 31.700 0.089 0.000 0.782 156 Y N 0.821 121.170 120.300 0.082 0.000 2.263 156 Y HA -0.151 4.421 4.550 0.036 0.000 0.292 156 Y C 1.521 177.466 175.900 0.074 0.000 1.130 156 Y CA 1.595 59.730 58.100 0.058 0.000 1.179 156 Y CB -0.164 38.318 38.460 0.036 0.000 0.998 156 Y HN -0.181 nan 8.280 nan 0.000 0.532 157 K N -1.446 119.053 120.400 0.166 0.000 3.517 157 K HA -0.298 4.044 4.320 0.036 0.000 0.320 157 K C 0.496 177.126 176.600 0.051 0.000 0.769 157 K CA 1.693 58.017 56.287 0.062 0.000 1.397 157 K CB -1.156 31.334 32.500 -0.015 0.000 1.376 157 K HN 0.186 nan 8.250 nan 0.000 0.456 158 R N 1.628 122.139 120.500 0.018 0.000 2.679 158 R HA 0.060 4.422 4.340 0.036 0.000 0.269 158 R C -0.016 176.365 176.300 0.135 0.000 1.076 158 R CA -0.182 55.938 56.100 0.034 0.000 1.160 158 R CB 0.309 30.578 30.300 -0.052 0.000 1.054 158 R HN 0.080 nan 8.270 nan 0.000 0.507 159 D N 2.934 123.409 120.400 0.125 0.000 2.470 159 D HA 0.008 4.669 4.640 0.036 0.000 0.226 159 D C 1.272 177.665 176.300 0.155 0.000 1.196 159 D CA -0.180 53.912 54.000 0.153 0.000 0.979 159 D CB 0.276 41.194 40.800 0.197 0.000 1.059 159 D HN 0.321 nan 8.370 nan 0.000 0.515 160 I N 3.028 123.664 120.570 0.110 0.000 2.151 160 I HA -0.281 3.911 4.170 0.036 0.000 0.243 160 I C 2.155 178.319 176.117 0.078 0.000 1.080 160 I CA 0.756 62.066 61.300 0.017 0.000 1.339 160 I CB -0.911 37.041 38.000 -0.080 0.000 1.039 160 I HN 0.417 nan 8.210 nan 0.000 0.409 161 L N 1.315 122.569 121.223 0.053 0.000 2.017 161 L HA -0.089 4.273 4.340 0.036 0.000 0.208 161 L C 2.455 179.266 176.870 -0.098 0.000 1.073 161 L CA 2.341 57.148 54.840 -0.056 0.000 0.745 161 L CB -1.352 40.560 42.059 -0.243 0.000 0.894 161 L HN 0.242 nan 8.230 nan 0.000 0.432 162 G N -1.496 107.297 108.800 -0.012 0.000 2.422 162 G HA2 -0.232 3.750 3.960 0.036 0.000 0.218 162 G HA3 -0.232 3.750 3.960 0.036 0.000 0.218 162 G C 1.466 176.459 174.900 0.155 0.000 1.146 162 G CA 0.742 45.940 45.100 0.163 0.000 0.769 162 G HN 0.518 nan 8.290 nan 0.000 0.547 163 E N -0.053 120.241 120.200 0.156 0.000 2.047 163 E HA -0.025 4.347 4.350 0.036 0.000 0.191 163 E C 2.614 179.264 176.600 0.084 0.000 0.987 163 E CA 0.466 56.954 56.400 0.147 0.000 0.799 163 E CB -0.189 29.662 29.700 0.250 0.000 0.752 163 E HN 0.367 nan 8.360 nan 0.000 0.449 164 L N 0.621 121.911 121.223 0.111 0.000 2.012 164 L HA -0.220 4.141 4.340 0.036 0.000 0.210 164 L C 2.541 179.467 176.870 0.093 0.000 1.073 164 L CA 0.888 55.739 54.840 0.018 0.000 0.748 164 L CB -0.539 41.646 42.059 0.209 0.000 0.891 164 L HN 0.070 nan 8.230 nan 0.000 0.431 165 V N 0.099 120.119 119.914 0.176 0.000 2.287 165 V HA -0.326 3.815 4.120 0.036 0.000 0.248 165 V C 2.591 178.785 176.094 0.167 0.000 1.053 165 V CA 2.164 64.591 62.300 0.212 0.000 1.027 165 V CB -0.536 31.389 31.823 0.170 0.000 0.646 165 V HN 0.401 nan 8.190 nan 0.000 0.447 166 K N 1.035 121.509 120.400 0.123 0.000 2.026 166 K HA -0.099 4.243 4.320 0.036 0.000 0.208 166 K C 2.047 178.679 176.600 0.053 0.000 1.048 166 K CA 1.961 58.303 56.287 0.091 0.000 0.929 166 K CB -0.837 31.713 32.500 0.082 0.000 0.713 166 K HN 0.377 nan 8.250 nan 0.000 0.439 167 A N -0.526 122.289 122.820 -0.010 0.000 1.898 167 A HA -0.110 4.232 4.320 0.036 0.000 0.216 167 A C 2.100 179.669 177.584 -0.024 0.000 1.181 167 A CA 1.459 53.452 52.037 -0.074 0.000 0.620 167 A CB -0.917 17.963 19.000 -0.199 0.000 0.819 167 A HN 0.401 nan 8.150 nan 0.000 0.442 168 Y N 0.687 121.025 120.300 0.063 0.000 2.181 168 Y HA -0.165 4.407 4.550 0.036 0.000 0.288 168 Y C 2.409 178.328 175.900 0.033 0.000 1.146 168 Y CA 1.426 59.557 58.100 0.052 0.000 1.164 168 Y CB -0.638 37.864 38.460 0.070 0.000 0.982 168 Y HN 0.305 nan 8.280 nan 0.000 0.515 169 N N 0.088 118.907 118.700 0.200 0.000 2.223 169 N HA -0.148 4.613 4.740 0.036 0.000 0.185 169 N C 1.218 176.774 175.510 0.077 0.000 1.016 169 N CA 1.479 54.600 53.050 0.118 0.000 0.863 169 N CB -0.413 38.134 38.487 0.100 0.000 0.983 169 N HN 0.328 nan 8.380 nan 0.000 0.429 170 D N 0.558 120.997 120.400 0.066 0.000 2.269 170 D HA -0.060 4.602 4.640 0.036 0.000 0.208 170 D C 1.111 177.431 176.300 0.033 0.000 0.963 170 D CA 0.630 54.653 54.000 0.039 0.000 0.864 170 D CB 0.034 40.848 40.800 0.024 0.000 0.936 170 D HN 0.250 nan 8.370 nan 0.000 0.505 171 E N -0.305 119.926 120.200 0.051 0.000 2.489 171 E HA 0.123 4.494 4.350 0.036 0.000 0.193 171 E C 1.216 177.834 176.600 0.029 0.000 1.057 171 E CA 0.277 56.702 56.400 0.041 0.000 0.866 171 E CB 0.453 30.191 29.700 0.064 0.000 0.916 171 E HN 0.283 nan 8.360 nan 0.000 0.500 172 G N 1.679 110.499 108.800 0.032 0.000 2.136 172 G HA2 -0.276 3.705 3.960 0.036 0.000 0.242 172 G HA3 -0.276 3.705 3.960 0.036 0.000 0.242 172 G C 0.278 175.182 174.900 0.008 0.000 0.989 172 G CA 0.067 45.173 45.100 0.011 0.000 0.682 172 G HN 0.258 nan 8.290 nan 0.000 0.522 173 I N 1.646 122.239 120.570 0.039 0.000 2.315 173 I HA 0.263 4.454 4.170 0.036 0.000 0.291 173 I C -0.191 175.935 176.117 0.015 0.000 1.006 173 I CA -0.925 60.383 61.300 0.014 0.000 1.265 173 I CB 0.926 38.941 38.000 0.025 0.000 1.387 173 I HN -0.053 nan 8.210 nan 0.000 0.475 174 D N 5.739 126.135 120.400 -0.007 0.000 2.399 174 D HA 0.203 4.865 4.640 0.036 0.000 0.241 174 D C -0.307 175.987 176.300 -0.010 0.000 1.133 174 D CA 0.140 54.148 54.000 0.014 0.000 0.890 174 D CB 1.729 42.547 40.800 0.030 0.000 1.201 174 D HN 0.043 nan 8.370 nan 0.000 0.432 175 V N 2.613 122.549 119.914 0.037 0.000 2.495 175 V HA 0.267 4.409 4.120 0.036 0.000 0.298 175 V C -0.168 175.962 176.094 0.060 0.000 1.031 175 V CA -0.681 61.625 62.300 0.011 0.000 0.871 175 V CB 1.562 33.414 31.823 0.048 0.000 0.988 175 V HN 0.482 nan 8.190 nan 0.000 0.432 176 H N 4.034 123.025 119.070 -0.131 0.000 2.569 176 H HA 0.531 5.109 4.556 0.037 0.000 0.357 176 H C -1.409 173.923 175.328 0.006 0.000 1.153 176 H CA -0.836 55.128 56.048 -0.139 0.000 1.193 176 H CB 2.160 31.939 29.762 0.027 0.000 1.602 176 H HN 0.421 nan 8.280 nan 0.000 0.523 177 F N 2.352 122.217 119.950 -0.143 0.000 2.361 177 F HA 0.100 4.649 4.527 0.036 0.000 0.364 177 F C -0.000 175.818 175.800 0.031 0.000 1.117 177 F CA -1.213 56.671 58.000 -0.193 0.000 1.071 177 F CB -0.047 38.562 39.000 -0.652 0.000 1.188 177 F HN 0.463 nan 8.300 nan 0.000 0.464 178 Y N 4.653 125.126 120.300 0.288 0.000 2.359 178 Y HA 0.410 4.982 4.550 0.036 0.000 0.330 178 Y C -1.369 174.698 175.900 0.277 0.000 1.143 178 Y CA -0.452 57.874 58.100 0.376 0.000 1.318 178 Y CB 0.693 39.420 38.460 0.445 0.000 1.234 178 Y HN 0.458 nan 8.280 nan 0.000 0.522 179 F N 5.637 125.421 119.950 -0.276 0.000 2.653 179 F HA 0.309 4.858 4.527 0.036 0.000 0.327 179 F C -1.028 174.566 175.800 -0.344 0.000 1.195 179 F CA -0.650 57.232 58.000 -0.196 0.000 0.993 179 F CB 1.362 40.210 39.000 -0.252 0.000 1.259 179 F HN 0.424 nan 8.300 nan 0.000 0.478 180 S N 4.654 120.035 115.700 -0.531 0.000 2.448 180 S HA 0.320 4.812 4.470 0.036 0.000 0.279 180 S C 0.862 175.204 174.600 -0.429 0.000 1.195 180 S CA -0.522 57.435 58.200 -0.406 0.000 1.051 180 S CB 0.893 63.906 63.200 -0.311 0.000 0.948 180 S HN 0.581 nan 8.310 nan 0.000 0.493 181 V N 6.418 126.304 119.914 -0.047 0.000 2.270 181 V HA -0.096 4.045 4.120 0.036 0.000 0.245 181 V C 1.716 177.773 176.094 -0.060 0.000 1.043 181 V CA 1.368 63.758 62.300 0.150 0.000 1.014 181 V CB -0.545 31.431 31.823 0.255 0.000 0.645 181 V HN 0.906 nan 8.190 nan 0.000 0.447 182 M N 1.817 121.149 119.600 -0.447 0.000 2.290 182 M HA -0.006 4.496 4.480 0.036 0.000 0.356 182 M C -0.508 175.304 176.300 -0.814 0.000 1.448 182 M CA 0.842 55.531 55.300 -1.018 0.000 0.993 182 M CB -0.006 31.945 32.600 -1.083 0.000 1.934 182 M HN 0.268 nan 8.290 nan 0.000 0.461 183 D N 5.589 125.495 120.400 -0.824 0.000 2.479 183 D HA 0.135 4.797 4.640 0.036 0.000 0.246 183 D C -0.335 175.853 176.300 -0.186 0.000 1.336 183 D CA -0.330 53.467 54.000 -0.339 0.000 0.967 183 D CB 0.505 41.389 40.800 0.140 0.000 1.275 183 D HN 0.704 nan 8.370 nan 0.000 0.577 184 W N 2.358 123.534 121.300 -0.207 0.000 2.961 184 W HA -0.011 4.670 4.660 0.036 0.000 0.240 184 W C 1.877 178.331 176.519 -0.108 0.000 1.305 184 W CA 0.465 57.714 57.345 -0.160 0.000 1.465 184 W CB -1.013 28.317 29.460 -0.217 0.000 1.135 184 W HN 0.466 nan 8.180 nan 0.000 0.688 185 S N -0.833 114.929 115.700 0.104 0.000 2.503 185 S HA 0.040 4.531 4.470 0.036 0.000 0.215 185 S C 0.621 175.272 174.600 0.085 0.000 1.003 185 S CA -0.010 58.194 58.200 0.007 0.000 0.910 185 S CB -0.161 62.988 63.200 -0.084 0.000 0.790 185 S HN 0.021 nan 8.310 nan 0.000 0.514 186 N N 3.026 121.791 118.700 0.109 0.000 2.457 186 N HA 0.362 5.124 4.740 0.036 0.000 0.250 186 N C -2.122 173.457 175.510 0.114 0.000 0.982 186 N CA -2.074 51.023 53.050 0.078 0.000 0.941 186 N CB 1.852 40.372 38.487 0.056 0.000 1.120 186 N HN 0.096 nan 8.380 nan 0.000 0.505 187 P HA 0.022 nan 4.420 nan 0.000 0.234 187 P C -0.026 177.317 177.300 0.071 0.000 1.167 187 P CA 0.597 63.745 63.100 0.080 0.000 0.763 187 P CB 0.552 32.290 31.700 0.063 0.000 0.835 188 D N -1.474 118.978 120.400 0.088 0.000 2.363 188 D HA -0.060 4.602 4.640 0.036 0.000 0.220 188 D C 0.565 176.887 176.300 0.037 0.000 0.994 188 D CA 0.174 54.232 54.000 0.097 0.000 0.890 188 D CB -0.628 40.256 40.800 0.140 0.000 0.906 188 D HN 0.224 nan 8.370 nan 0.000 0.530 189 Y N 2.072 122.219 120.300 -0.255 0.000 2.497 189 Y HA 0.135 4.706 4.550 0.036 0.000 0.334 189 Y C 0.322 176.049 175.900 -0.289 0.000 1.199 189 Y CA 0.082 57.781 58.100 -0.668 0.000 1.425 189 Y CB 0.417 38.388 38.460 -0.815 0.000 1.291 189 Y HN -0.294 nan 8.280 nan 0.000 0.562 190 R N 4.800 124.593 120.500 -1.178 0.000 2.725 190 R HA 0.150 4.511 4.340 0.036 0.000 0.277 190 R C -0.535 174.968 176.300 -1.328 0.000 0.987 190 R CA -0.722 54.840 56.100 -0.897 0.000 0.901 190 R CB 1.031 30.999 30.300 -0.554 0.000 1.207 190 R HN 0.858 nan 8.270 nan 0.000 0.463 191 Y N -0.575 119.359 120.300 -0.610 0.000 2.490 191 Y HA 0.121 4.692 4.550 0.036 0.000 0.285 191 Y C 0.617 176.313 175.900 -0.341 0.000 1.117 191 Y CA 0.572 58.449 58.100 -0.371 0.000 1.262 191 Y CB 0.617 39.011 38.460 -0.110 0.000 1.043 191 Y HN 0.431 nan 8.280 nan 0.000 0.553 192 D N -1.602 118.655 120.400 -0.239 0.000 2.622 192 D HA 0.298 4.960 4.640 0.036 0.000 0.255 192 D C -1.703 174.428 176.300 -0.282 0.000 1.246 192 D CA -0.488 53.371 54.000 -0.234 0.000 0.795 192 D CB 1.815 42.556 40.800 -0.098 0.000 1.369 192 D HN -0.298 nan 8.370 nan 0.000 0.425 193 I N 2.565 122.992 120.570 -0.238 0.000 2.405 193 I HA 0.284 4.476 4.170 0.036 0.000 0.280 193 I C 0.518 176.576 176.117 -0.098 0.000 1.027 193 I CA -0.310 60.881 61.300 -0.182 0.000 1.161 193 I CB 0.967 38.861 38.000 -0.177 0.000 1.300 193 I HN 0.313 nan 8.210 nan 0.000 0.463 194 K N 3.487 123.842 120.400 -0.076 0.000 2.592 194 K HA 0.266 4.608 4.320 0.036 0.000 0.203 194 K C -0.008 176.571 176.600 -0.034 0.000 1.070 194 K CA -0.106 56.152 56.287 -0.048 0.000 1.062 194 K CB 0.938 33.411 32.500 -0.044 0.000 0.814 194 K HN 0.644 nan 8.250 nan 0.000 0.502 195 S N -0.945 114.736 115.700 -0.032 0.000 2.595 195 S HA 0.194 4.685 4.470 0.036 0.000 0.270 195 S C 0.343 174.935 174.600 -0.012 0.000 1.145 195 S CA -0.914 57.275 58.200 -0.019 0.000 0.825 195 S CB 1.990 65.180 63.200 -0.017 0.000 1.107 195 S HN 0.061 nan 8.310 nan 0.000 0.461 196 K N 0.981 121.378 120.400 -0.006 0.000 2.074 196 K HA -0.157 4.185 4.320 0.036 0.000 0.209 196 K C 1.450 178.053 176.600 0.006 0.000 1.048 196 K CA 2.572 58.860 56.287 0.001 0.000 0.926 196 K CB -0.445 32.056 32.500 0.001 0.000 0.713 196 K HN 0.662 nan 8.250 nan 0.000 0.444 197 E N 0.744 120.946 120.200 0.003 0.000 2.047 197 E HA -0.152 4.220 4.350 0.036 0.000 0.191 197 E C 1.787 178.394 176.600 0.012 0.000 0.987 197 E CA 1.541 57.946 56.400 0.008 0.000 0.799 197 E CB -0.260 29.443 29.700 0.004 0.000 0.752 197 E HN 0.374 nan 8.360 nan 0.000 0.449 198 D N 0.127 120.525 120.400 -0.003 0.000 2.116 198 D HA -0.142 4.520 4.640 0.036 0.000 0.193 198 D C 1.987 178.302 176.300 0.025 0.000 0.998 198 D CA 1.330 55.321 54.000 -0.015 0.000 0.836 198 D CB -0.446 40.318 40.800 -0.061 0.000 0.951 198 D HN 0.006 nan 8.370 nan 0.000 0.449 199 S N -0.112 115.604 115.700 0.026 0.000 2.359 199 S HA -0.103 4.389 4.470 0.036 0.000 0.224 199 S C 2.170 176.820 174.600 0.084 0.000 1.035 199 S CA 0.599 58.835 58.200 0.061 0.000 1.018 199 S CB -0.174 63.047 63.200 0.035 0.000 0.876 199 S HN 0.245 nan 8.310 nan 0.000 0.448 200 I N 1.310 121.913 120.570 0.055 0.000 2.202 200 I HA -0.173 4.018 4.170 0.036 0.000 0.242 200 I C 2.630 178.784 176.117 0.062 0.000 1.091 200 I CA 1.046 62.376 61.300 0.049 0.000 1.368 200 I CB -0.437 37.581 38.000 0.031 0.000 1.058 200 I HN 0.255 nan 8.210 nan 0.000 0.410 201 A N 0.494 123.355 122.820 0.068 0.000 1.877 201 A HA -0.255 4.087 4.320 0.036 0.000 0.216 201 A C 2.222 179.881 177.584 0.124 0.000 1.186 201 A CA 1.513 53.597 52.037 0.079 0.000 0.620 201 A CB -0.999 18.038 19.000 0.062 0.000 0.822 201 A HN 0.412 nan 8.150 nan 0.000 0.443 202 F N 0.668 120.602 119.950 -0.027 0.000 2.234 202 F HA -0.077 4.472 4.527 0.036 0.000 0.299 202 F C 2.735 178.558 175.800 0.037 0.000 1.087 202 F CA 1.216 59.196 58.000 -0.032 0.000 1.340 202 F CB -0.339 38.582 39.000 -0.131 0.000 1.031 202 F HN 0.250 nan 8.300 nan 0.000 0.500 203 S N 0.089 115.825 115.700 0.059 0.000 2.359 203 S HA -0.222 4.270 4.470 0.036 0.000 0.224 203 S C 2.340 176.913 174.600 -0.045 0.000 1.035 203 S CA 1.431 59.630 58.200 -0.001 0.000 1.018 203 S CB -0.286 62.943 63.200 0.049 0.000 0.876 203 S HN 0.428 nan 8.310 nan 0.000 0.448 204 R N -0.875 119.626 120.500 0.001 0.000 2.091 204 R HA -0.105 4.257 4.340 0.036 0.000 0.238 204 R C 2.131 178.433 176.300 0.003 0.000 1.136 204 R CA 1.885 57.993 56.100 0.014 0.000 0.959 204 R CB -0.565 29.757 30.300 0.038 0.000 0.856 204 R HN 0.562 nan 8.270 nan 0.000 0.437 205 F N 1.239 121.082 119.950 -0.178 0.000 2.113 205 F HA -0.143 4.406 4.527 0.036 0.000 0.297 205 F C 1.917 177.554 175.800 -0.272 0.000 1.103 205 F CA 1.344 59.227 58.000 -0.196 0.000 1.248 205 F CB -0.162 38.649 39.000 -0.315 0.000 0.999 205 F HN -0.081 nan 8.300 nan 0.000 0.475 206 L N -0.026 120.903 121.223 -0.489 0.000 2.083 206 L HA -0.222 4.139 4.340 0.036 0.000 0.209 206 L C 2.367 179.051 176.870 -0.310 0.000 1.083 206 L CA 1.651 56.101 54.840 -0.649 0.000 0.752 206 L CB -0.774 40.817 42.059 -0.781 0.000 0.899 206 L HN 0.210 nan 8.230 nan 0.000 0.433 207 E N -0.251 119.852 120.200 -0.163 0.000 2.031 207 E HA -0.271 4.101 4.350 0.036 0.000 0.193 207 E C 1.997 178.530 176.600 -0.112 0.000 0.994 207 E CA 1.597 57.953 56.400 -0.074 0.000 0.800 207 E CB -0.239 29.445 29.700 -0.026 0.000 0.752 207 E HN 0.382 nan 8.360 nan 0.000 0.447 208 F N 1.909 121.696 119.950 -0.272 0.000 2.065 208 F HA -0.268 4.281 4.527 0.036 0.000 0.298 208 F C 2.275 177.892 175.800 -0.306 0.000 1.112 208 F CA 2.024 59.846 58.000 -0.297 0.000 1.212 208 F CB -0.741 38.084 39.000 -0.291 0.000 0.975 208 F HN -0.109 nan 8.300 nan 0.000 0.476 209 T N 0.329 114.542 114.554 -0.569 0.000 2.684 209 T HA -0.214 4.157 4.350 0.036 0.000 0.267 209 T C 1.468 176.030 174.700 -0.231 0.000 1.036 209 T CA 1.713 63.552 62.100 -0.436 0.000 1.148 209 T CB -0.541 68.148 68.868 -0.299 0.000 0.863 209 T HN 0.286 nan 8.240 nan 0.000 0.436 210 D N 1.075 121.415 120.400 -0.100 0.000 2.123 210 D HA -0.086 4.575 4.640 0.036 0.000 0.196 210 D C 2.204 178.376 176.300 -0.215 0.000 0.992 210 D CA 0.856 54.833 54.000 -0.039 0.000 0.833 210 D CB -0.467 40.392 40.800 0.099 0.000 0.954 210 D HN 0.238 nan 8.370 nan 0.000 0.455 211 N N 0.594 119.064 118.700 -0.384 0.000 2.120 211 N HA -0.124 4.637 4.740 0.036 0.000 0.188 211 N C 1.823 177.029 175.510 -0.505 0.000 1.024 211 N CA 0.763 53.417 53.050 -0.660 0.000 0.852 211 N CB -0.254 37.408 38.487 -1.375 0.000 1.003 211 N HN 0.428 nan 8.380 nan 0.000 0.424 212 Q N 0.347 119.903 119.800 -0.406 0.000 2.079 212 Q HA 0.005 4.366 4.340 0.036 0.000 0.200 212 Q C 2.249 178.222 176.000 -0.045 0.000 0.974 212 Q CA 0.762 56.563 55.803 -0.002 0.000 0.840 212 Q CB -0.103 28.700 28.738 0.108 0.000 0.898 212 Q HN 0.356 nan 8.270 nan 0.000 0.430 213 L N 0.735 121.806 121.223 -0.254 0.000 2.017 213 L HA -0.226 4.136 4.340 0.036 0.000 0.208 213 L C 2.362 179.114 176.870 -0.198 0.000 1.073 213 L CA 1.337 55.978 54.840 -0.333 0.000 0.745 213 L CB -0.439 41.359 42.059 -0.435 0.000 0.894 213 L HN 0.158 nan 8.230 nan 0.000 0.432 214 K N -0.162 120.143 120.400 -0.159 0.000 2.103 214 K HA -0.247 4.095 4.320 0.036 0.000 0.207 214 K C 2.019 178.617 176.600 -0.004 0.000 1.048 214 K CA 1.529 57.762 56.287 -0.090 0.000 0.930 214 K CB -0.161 32.297 32.500 -0.071 0.000 0.716 214 K HN 0.359 nan 8.250 nan 0.000 0.444 215 E N 1.284 121.520 120.200 0.060 0.000 2.051 215 E HA -0.174 4.198 4.350 0.036 0.000 0.192 215 E C 2.101 178.732 176.600 0.053 0.000 0.991 215 E CA 0.828 57.318 56.400 0.149 0.000 0.799 215 E CB 0.007 29.937 29.700 0.383 0.000 0.748 215 E HN 0.197 nan 8.360 nan 0.000 0.449 216 L N 0.453 121.671 121.223 -0.008 0.000 2.012 216 L HA -0.198 4.164 4.340 0.036 0.000 0.210 216 L C 2.686 179.719 176.870 0.272 0.000 1.073 216 L CA 1.237 56.081 54.840 0.008 0.000 0.748 216 L CB -0.486 41.525 42.059 -0.081 0.000 0.891 216 L HN 0.224 nan 8.230 nan 0.000 0.431 217 A N -0.271 122.691 122.820 0.237 0.000 1.972 217 A HA -0.195 4.146 4.320 0.036 0.000 0.219 217 A C 2.386 180.028 177.584 0.097 0.000 1.169 217 A CA 2.214 54.381 52.037 0.217 0.000 0.635 217 A CB -0.733 18.299 19.000 0.054 0.000 0.810 217 A HN 0.558 nan 8.150 nan 0.000 0.446 218 T N -3.519 111.054 114.554 0.031 0.000 3.033 218 T HA 0.066 4.437 4.350 0.036 0.000 0.248 218 T C 1.955 176.604 174.700 -0.085 0.000 1.040 218 T CA 0.600 62.692 62.100 -0.013 0.000 1.133 218 T CB -0.241 68.621 68.868 -0.009 0.000 0.895 218 T HN 0.426 nan 8.240 nan 0.000 0.465 219 R N 0.230 120.607 120.500 -0.206 0.000 2.096 219 R HA 0.004 4.366 4.340 0.036 0.000 0.235 219 R C 0.063 175.982 176.300 -0.634 0.000 1.127 219 R CA 1.147 56.919 56.100 -0.547 0.000 0.968 219 R CB -0.201 29.506 30.300 -0.987 0.000 0.861 219 R HN 0.484 nan 8.270 nan 0.000 0.440 220 Y N -0.147 120.223 120.300 0.116 0.000 2.562 220 Y HA 0.271 4.843 4.550 0.037 0.000 0.363 220 Y C -1.821 174.121 175.900 0.070 0.000 0.991 220 Y CA -2.798 55.385 58.100 0.138 0.000 1.121 220 Y CB 0.939 39.580 38.460 0.301 0.000 1.159 220 Y HN 0.006 nan 8.280 nan 0.000 0.651 221 P HA -0.098 nan 4.420 nan 0.000 0.234 221 P C 1.225 178.551 177.300 0.043 0.000 1.167 221 P CA 1.179 64.321 63.100 0.069 0.000 0.763 221 P CB 0.019 31.743 31.700 0.040 0.000 0.835 222 T N -3.802 110.782 114.554 0.050 0.000 3.148 222 T HA 0.053 4.425 4.350 0.036 0.000 0.253 222 T C 0.855 175.511 174.700 -0.073 0.000 1.134 222 T CA -0.288 61.817 62.100 0.010 0.000 1.051 222 T CB -0.975 67.917 68.868 0.039 0.000 0.959 222 T HN -0.076 nan 8.240 nan 0.000 0.525 223 V N 2.505 122.315 119.914 -0.174 0.000 2.644 223 V HA 0.102 4.243 4.120 0.036 0.000 0.305 223 V C 0.814 176.757 176.094 -0.252 0.000 1.053 223 V CA 0.315 62.344 62.300 -0.453 0.000 1.186 223 V CB 0.414 31.735 31.823 -0.836 0.000 0.895 223 V HN 0.317 nan 8.190 nan 0.000 0.490 224 K N 3.981 124.234 120.400 -0.246 0.000 2.354 224 K HA 0.293 4.634 4.320 0.036 0.000 0.194 224 K C -0.033 176.423 176.600 -0.241 0.000 1.038 224 K CA 0.438 56.630 56.287 -0.159 0.000 1.052 224 K CB 0.197 32.664 32.500 -0.054 0.000 0.861 224 K HN 0.925 nan 8.250 nan 0.000 0.535 225 D N -1.082 119.110 120.400 -0.347 0.000 2.769 225 D HA 0.264 4.925 4.640 0.036 0.000 0.219 225 D C -1.675 174.544 176.300 -0.136 0.000 1.245 225 D CA -0.518 53.354 54.000 -0.214 0.000 0.801 225 D CB 0.877 41.314 40.800 -0.605 0.000 1.598 225 D HN -0.256 nan 8.370 nan 0.000 0.485 226 F N 2.569 122.525 119.950 0.008 0.000 2.426 226 F HA 0.469 5.018 4.527 0.037 0.000 0.348 226 F C -0.726 175.129 175.800 0.092 0.000 1.124 226 F CA -0.674 57.306 58.000 -0.034 0.000 1.008 226 F CB 1.450 40.315 39.000 -0.225 0.000 1.139 226 F HN 0.351 nan 8.300 nan 0.000 0.452 227 W N 6.444 127.781 121.300 0.061 0.000 2.299 227 W HA 0.557 5.240 4.660 0.037 0.000 0.319 227 W C -1.424 175.063 176.519 -0.053 0.000 1.008 227 W CA -0.962 56.484 57.345 0.169 0.000 1.384 227 W CB 0.503 30.166 29.460 0.338 0.000 1.220 227 W HN 0.288 nan 8.180 nan 0.000 0.402 228 F N 4.659 124.511 119.950 -0.164 0.000 2.389 228 F HA 0.274 4.823 4.527 0.036 0.000 0.337 228 F C 0.749 176.249 175.800 -0.500 0.000 1.112 228 F CA 0.472 58.336 58.000 -0.225 0.000 1.192 228 F CB 0.840 39.732 39.000 -0.180 0.000 1.185 228 F HN 0.180 nan 8.300 nan 0.000 0.552 229 D N -0.468 119.806 120.400 -0.209 0.000 2.610 229 D HA 0.433 5.095 4.640 0.036 0.000 0.271 229 D C 0.078 176.215 176.300 -0.272 0.000 1.174 229 D CA 0.057 53.941 54.000 -0.194 0.000 0.949 229 D CB 1.892 42.644 40.800 -0.080 0.000 1.430 229 D HN 0.671 nan 8.370 nan 0.000 0.467 230 G N 0.447 108.893 108.800 -0.590 0.000 2.295 230 G HA2 -0.220 3.762 3.960 0.036 0.000 0.287 230 G HA3 -0.220 3.762 3.960 0.036 0.000 0.287 230 G C 0.528 174.861 174.900 -0.946 0.000 1.055 230 G CA 1.103 45.397 45.100 -1.343 0.000 0.922 230 G HN 0.739 nan 8.290 nan 0.000 0.503 231 T N -3.908 110.246 114.554 -0.668 0.000 3.182 231 T HA 0.302 4.673 4.350 0.036 0.000 0.277 231 T C 1.432 176.040 174.700 -0.152 0.000 1.013 231 T CA 0.641 62.562 62.100 -0.298 0.000 0.900 231 T CB -0.362 68.415 68.868 -0.152 0.000 1.098 231 T HN 0.913 nan 8.240 nan 0.000 0.543 232 W N 0.775 122.106 121.300 0.052 0.000 2.905 232 W HA 0.448 5.129 4.660 0.036 0.000 0.251 232 W C -0.434 176.126 176.519 0.067 0.000 1.305 232 W CA -0.882 56.500 57.345 0.062 0.000 1.465 232 W CB -0.434 29.084 29.460 0.096 0.000 1.122 232 W HN -0.039 nan 8.180 nan 0.000 0.659 233 D N 0.872 121.354 120.400 0.136 0.000 2.339 233 D HA 0.184 4.845 4.640 0.036 0.000 0.245 233 D C 1.518 177.840 176.300 0.038 0.000 1.115 233 D CA 0.679 54.783 54.000 0.174 0.000 0.917 233 D CB 1.645 42.506 40.800 0.102 0.000 1.192 233 D HN 0.063 nan 8.370 nan 0.000 0.428 234 A N 1.594 124.428 122.820 0.023 0.000 1.978 234 A HA -0.213 4.129 4.320 0.036 0.000 0.220 234 A C 2.105 179.604 177.584 -0.143 0.000 1.170 234 A CA 2.156 54.172 52.037 -0.036 0.000 0.636 234 A CB -0.586 18.396 19.000 -0.028 0.000 0.810 234 A HN 0.593 nan 8.150 nan 0.000 0.448 235 S N -0.310 115.211 115.700 -0.299 0.000 2.383 235 S HA -0.151 4.341 4.470 0.036 0.000 0.229 235 S C 1.701 176.087 174.600 -0.357 0.000 1.030 235 S CA 1.622 59.457 58.200 -0.607 0.000 1.002 235 S CB -0.909 61.524 63.200 -1.279 0.000 0.829 235 S HN 0.306 nan 8.310 nan 0.000 0.467 236 V N 2.001 121.820 119.914 -0.157 0.000 2.379 236 V HA -0.017 4.125 4.120 0.036 0.000 0.243 236 V C 2.561 178.638 176.094 -0.028 0.000 1.035 236 V CA 1.639 63.928 62.300 -0.019 0.000 1.035 236 V CB -0.736 31.091 31.823 0.007 0.000 0.673 236 V HN 0.383 nan 8.190 nan 0.000 0.457 237 K N 0.512 120.897 120.400 -0.026 0.000 2.113 237 K HA -0.207 4.135 4.320 0.036 0.000 0.208 237 K C 2.065 178.665 176.600 0.000 0.000 1.047 237 K CA 1.583 57.867 56.287 -0.007 0.000 0.928 237 K CB -0.214 32.296 32.500 0.016 0.000 0.716 237 K HN 0.394 nan 8.250 nan 0.000 0.446 238 K N 0.245 120.639 120.400 -0.010 0.000 2.432 238 K HA -0.018 4.323 4.320 0.036 0.000 0.196 238 K C 0.068 176.717 176.600 0.083 0.000 1.038 238 K CA 0.644 56.946 56.287 0.024 0.000 0.986 238 K CB 0.100 32.596 32.500 -0.006 0.000 0.782 238 K HN 0.150 nan 8.250 nan 0.000 0.485 239 N N -0.023 118.699 118.700 0.037 0.000 2.699 239 N HA 0.080 4.841 4.740 0.036 0.000 0.317 239 N C 0.702 176.046 175.510 -0.278 0.000 1.661 239 N CA -0.323 52.709 53.050 -0.031 0.000 0.979 239 N CB 1.329 39.786 38.487 -0.050 0.000 1.329 239 N HN 0.094 nan 8.380 nan 0.000 0.497 240 G N 0.872 109.604 108.800 -0.114 0.000 2.440 240 G HA2 -0.257 3.724 3.960 0.036 0.000 0.218 240 G HA3 -0.257 3.724 3.960 0.036 0.000 0.218 240 G C 1.336 175.998 174.900 -0.398 0.000 1.154 240 G CA 0.584 45.585 45.100 -0.164 0.000 0.767 240 G HN 0.671 nan 8.290 nan 0.000 0.552 241 W N 0.044 120.977 121.300 -0.611 0.000 2.305 241 W HA -0.196 4.486 4.660 0.037 0.000 0.308 241 W C 2.037 178.296 176.519 -0.432 0.000 1.226 241 W CA 0.967 57.652 57.345 -1.099 0.000 1.253 241 W CB -1.246 27.718 29.460 -0.827 0.000 1.146 241 W HN 0.315 nan 8.180 nan 0.000 0.507 242 W N 3.686 124.020 121.300 -1.610 0.000 2.381 242 W HA -0.186 4.496 4.660 0.036 0.000 0.301 242 W C 3.092 179.231 176.519 -0.633 0.000 1.205 242 W CA 3.730 60.219 57.345 -1.427 0.000 1.285 242 W CB -0.656 27.770 29.460 -1.723 0.000 1.133 242 W HN -0.004 nan 8.180 nan 0.000 0.521 243 T N -1.103 113.088 114.554 -0.605 0.000 2.788 243 T HA -0.179 4.193 4.350 0.036 0.000 0.268 243 T C 1.904 176.217 174.700 -0.645 0.000 1.044 243 T CA 1.941 63.618 62.100 -0.706 0.000 1.139 243 T CB -0.979 67.654 68.868 -0.393 0.000 0.867 243 T HN 0.164 nan 8.240 nan 0.000 0.454 244 A N 1.417 123.980 122.820 -0.428 0.000 1.930 244 A HA -0.077 4.265 4.320 0.036 0.000 0.217 244 A C 2.190 179.601 177.584 -0.289 0.000 1.175 244 A CA 2.053 53.937 52.037 -0.255 0.000 0.627 244 A CB -1.269 17.733 19.000 0.003 0.000 0.815 244 A HN 0.883 nan 8.150 nan 0.000 0.443 245 H N -0.124 118.687 119.070 -0.432 0.000 2.353 245 H HA 0.063 4.640 4.556 0.036 0.000 0.300 245 H C 2.038 177.029 175.328 -0.561 0.000 1.090 245 H CA 2.029 57.842 56.048 -0.392 0.000 1.327 245 H CB -0.266 29.317 29.762 -0.299 0.000 1.383 245 H HN 0.351 nan 8.280 nan 0.000 0.508 246 A N 0.652 122.808 122.820 -1.106 0.000 1.902 246 A HA -0.203 4.138 4.320 0.036 0.000 0.217 246 A C 2.391 179.509 177.584 -0.777 0.000 1.181 246 A CA 1.684 53.046 52.037 -1.125 0.000 0.623 246 A CB -0.775 17.346 19.000 -1.465 0.000 0.818 246 A HN 0.743 nan 8.150 nan 0.000 0.443 247 E N -0.890 118.918 120.200 -0.654 0.000 2.058 247 E HA -0.310 4.062 4.350 0.036 0.000 0.194 247 E C 2.176 178.562 176.600 -0.357 0.000 0.997 247 E CA 1.650 57.788 56.400 -0.436 0.000 0.801 247 E CB -0.146 29.341 29.700 -0.355 0.000 0.746 247 E HN 0.554 nan 8.360 nan 0.000 0.450 248 Q N 0.615 120.201 119.800 -0.357 0.000 2.049 248 Q HA -0.130 4.232 4.340 0.036 0.000 0.198 248 Q C 2.157 177.980 176.000 -0.294 0.000 0.971 248 Q CA 1.933 57.578 55.803 -0.263 0.000 0.833 248 Q CB -0.404 28.219 28.738 -0.192 0.000 0.896 248 Q HN 0.432 nan 8.270 nan 0.000 0.434 249 M N -0.719 118.616 119.600 -0.442 0.000 2.089 249 M HA -0.220 4.281 4.480 0.036 0.000 0.257 249 M C 1.561 177.662 176.300 -0.332 0.000 1.071 249 M CA 1.671 56.721 55.300 -0.416 0.000 1.096 249 M CB -0.096 32.121 32.600 -0.638 0.000 1.330 249 M HN 0.344 nan 8.290 nan 0.000 0.403 250 L N -0.445 120.545 121.223 -0.389 0.000 2.179 250 L HA -0.145 4.217 4.340 0.036 0.000 0.208 250 L C 2.347 179.082 176.870 -0.224 0.000 1.096 250 L CA 0.972 55.593 54.840 -0.366 0.000 0.779 250 L CB -0.454 41.276 42.059 -0.549 0.000 0.922 250 L HN 0.276 nan 8.230 nan 0.000 0.443 251 K N 0.032 120.315 120.400 -0.195 0.000 2.148 251 K HA -0.153 4.189 4.320 0.036 0.000 0.204 251 K C 1.908 178.447 176.600 -0.101 0.000 1.050 251 K CA 1.092 57.304 56.287 -0.125 0.000 0.942 251 K CB 0.052 32.481 32.500 -0.118 0.000 0.724 251 K HN 0.342 nan 8.250 nan 0.000 0.446 252 E N 0.635 120.764 120.200 -0.118 0.000 2.107 252 E HA -0.106 4.266 4.350 0.036 0.000 0.191 252 E C 1.920 178.474 176.600 -0.076 0.000 0.982 252 E CA 0.744 57.091 56.400 -0.089 0.000 0.809 252 E CB 0.083 29.726 29.700 -0.095 0.000 0.756 252 E HN 0.199 nan 8.360 nan 0.000 0.459 253 L N 0.283 121.450 121.223 -0.094 0.000 2.109 253 L HA -0.029 4.332 4.340 0.036 0.000 0.207 253 L C 0.504 177.350 176.870 -0.040 0.000 1.086 253 L CA 0.466 55.265 54.840 -0.068 0.000 0.760 253 L CB 0.373 42.379 42.059 -0.089 0.000 0.910 253 L HN -0.079 nan 8.230 nan 0.000 0.437 254 V N 0.509 120.398 119.914 -0.041 0.000 2.327 254 V HA 0.286 4.428 4.120 0.036 0.000 0.272 254 V C -2.380 173.704 176.094 -0.016 0.000 1.019 254 V CA -1.571 60.725 62.300 -0.007 0.000 0.814 254 V CB 0.864 32.711 31.823 0.041 0.000 1.040 254 V HN -0.050 nan 8.190 nan 0.000 0.440 255 P HA 0.246 nan 4.420 nan 0.000 0.267 255 P C 1.128 178.420 177.300 -0.013 0.000 1.205 255 P CA 1.258 64.347 63.100 -0.018 0.000 0.765 255 P CB 0.812 32.505 31.700 -0.013 0.000 0.828 256 G N 1.621 110.411 108.800 -0.018 0.000 2.179 256 G HA2 -0.260 3.722 3.960 0.036 0.000 0.260 256 G HA3 -0.260 3.722 3.960 0.036 0.000 0.260 256 G C 0.325 175.215 174.900 -0.017 0.000 0.977 256 G CA 0.019 45.110 45.100 -0.015 0.000 0.641 256 G HN 0.658 nan 8.290 nan 0.000 0.533 257 V N 1.042 120.948 119.914 -0.013 0.000 2.901 257 V HA 0.485 4.627 4.120 0.036 0.000 0.307 257 V C 0.958 177.047 176.094 -0.009 0.000 1.084 257 V CA 0.822 63.125 62.300 0.004 0.000 1.184 257 V CB 1.121 32.974 31.823 0.051 0.000 0.941 257 V HN 1.581 nan 8.190 nan 0.000 0.493 258 A N 7.480 130.298 122.820 -0.003 0.000 2.312 258 A HA 0.812 5.154 4.320 0.036 0.000 0.328 258 A C -0.750 176.908 177.584 0.123 0.000 1.158 258 A CA -0.663 51.370 52.037 -0.006 0.000 0.821 258 A CB 0.846 19.744 19.000 -0.170 0.000 1.170 258 A HN 0.667 nan 8.150 nan 0.000 0.490 259 I N 2.787 123.407 120.570 0.083 0.000 2.534 259 I HA 0.222 4.414 4.170 0.036 0.000 0.288 259 I C -0.692 175.297 176.117 -0.214 0.000 1.077 259 I CA -0.739 60.591 61.300 0.050 0.000 1.051 259 I CB 1.728 39.703 38.000 -0.041 0.000 1.234 259 I HN 0.899 nan 8.210 nan 0.000 0.425 260 N N 3.663 122.194 118.700 -0.283 0.000 2.467 260 N HA 0.048 4.810 4.740 0.036 0.000 0.262 260 N C 0.874 176.058 175.510 -0.544 0.000 1.234 260 N CA -0.195 52.386 53.050 -0.783 0.000 0.952 260 N CB 0.951 39.062 38.487 -0.628 0.000 1.158 260 N HN 0.588 nan 8.380 nan 0.000 0.463 261 S N 0.670 116.050 115.700 -0.534 0.000 2.423 261 S HA -0.186 4.305 4.470 0.036 0.000 0.231 261 S C 1.692 175.945 174.600 -0.579 0.000 1.014 261 S CA 0.643 58.587 58.200 -0.425 0.000 0.965 261 S CB -0.356 62.680 63.200 -0.274 0.000 0.785 261 S HN 0.717 nan 8.310 nan 0.000 0.495 262 R N 0.467 120.625 120.500 -0.571 0.000 2.159 262 R HA -0.033 4.329 4.340 0.036 0.000 0.237 262 R C 2.246 178.260 176.300 -0.476 0.000 1.131 262 R CA 1.213 56.921 56.100 -0.653 0.000 0.982 262 R CB -0.499 29.533 30.300 -0.447 0.000 0.868 262 R HN 0.497 nan 8.270 nan 0.000 0.453 263 L N 0.848 121.827 121.223 -0.407 0.000 2.079 263 L HA -0.100 4.262 4.340 0.036 0.000 0.210 263 L C 0.332 176.960 176.870 -0.402 0.000 1.081 263 L CA 1.677 56.256 54.840 -0.435 0.000 0.752 263 L CB -0.138 41.529 42.059 -0.655 0.000 0.896 263 L HN 0.017 nan 8.230 nan 0.000 0.433 264 R N 0.413 120.672 120.500 -0.401 0.000 2.368 264 R HA 0.655 5.017 4.340 0.036 0.000 0.302 264 R C -0.631 175.527 176.300 -0.237 0.000 1.002 264 R CA 0.247 56.153 56.100 -0.324 0.000 0.929 264 R CB 1.238 31.351 30.300 -0.311 0.000 1.073 264 R HN 0.300 nan 8.270 nan 0.000 0.464 265 A N 2.274 124.995 122.820 -0.165 0.000 2.435 265 A HA 0.417 4.759 4.320 0.036 0.000 0.304 265 A C -0.620 176.943 177.584 -0.035 0.000 1.064 265 A CA -0.872 51.115 52.037 -0.083 0.000 0.727 265 A CB 1.365 20.331 19.000 -0.058 0.000 1.284 265 A HN 0.743 nan 8.150 nan 0.000 0.415 266 D N 0.290 120.701 120.400 0.019 0.000 2.511 266 D HA 0.217 4.879 4.640 0.036 0.000 0.276 266 D C -0.091 176.297 176.300 0.147 0.000 1.220 266 D CA -0.197 53.855 54.000 0.088 0.000 1.077 266 D CB 0.063 40.903 40.800 0.067 0.000 1.126 266 D HN 0.316 nan 8.370 nan 0.000 0.583 267 D N -1.151 119.375 120.400 0.211 0.000 2.263 267 D HA -0.099 4.563 4.640 0.036 0.000 0.208 267 D C 1.115 177.503 176.300 0.147 0.000 0.971 267 D CA 1.162 55.312 54.000 0.249 0.000 0.867 267 D CB -0.066 40.843 40.800 0.182 0.000 0.929 267 D HN 0.200 nan 8.370 nan 0.000 0.492 268 K N -1.033 119.427 120.400 0.100 0.000 2.374 268 K HA 0.312 4.654 4.320 0.036 0.000 0.196 268 K C 1.096 177.733 176.600 0.061 0.000 1.023 268 K CA 0.411 56.741 56.287 0.071 0.000 1.103 268 K CB 0.716 33.248 32.500 0.055 0.000 0.848 268 K HN 0.111 nan 8.250 nan 0.000 0.528 269 G N 0.953 109.790 108.800 0.061 0.000 2.157 269 G HA2 -0.333 3.649 3.960 0.036 0.000 0.248 269 G HA3 -0.333 3.649 3.960 0.036 0.000 0.248 269 G C -0.034 174.890 174.900 0.040 0.000 0.979 269 G CA 0.385 45.511 45.100 0.044 0.000 0.650 269 G HN 0.266 nan 8.290 nan 0.000 0.529 270 K N 1.083 121.510 120.400 0.045 0.000 2.322 270 K HA 0.575 4.917 4.320 0.036 0.000 0.283 270 K C 0.834 177.460 176.600 0.043 0.000 1.042 270 K CA -0.289 56.029 56.287 0.052 0.000 0.958 270 K CB 0.308 32.843 32.500 0.057 0.000 0.984 270 K HN 0.360 nan 8.250 nan 0.000 0.473 271 R N 2.765 123.304 120.500 0.064 0.000 2.668 271 R HA 0.314 4.676 4.340 0.036 0.000 0.279 271 R C 0.282 176.650 176.300 0.113 0.000 0.976 271 R CA -0.772 55.346 56.100 0.031 0.000 0.978 271 R CB 1.025 31.352 30.300 0.046 0.000 1.133 271 R HN 0.884 nan 8.270 nan 0.000 0.484 272 H N -0.043 118.971 119.070 -0.093 0.000 4.955 272 H HA -0.262 4.316 4.556 0.036 0.000 0.059 272 H C -0.388 174.695 175.328 -0.408 0.000 0.580 272 H CA 2.204 58.117 56.048 -0.225 0.000 0.969 272 H CB -0.927 28.770 29.762 -0.109 0.000 0.469 272 H HN 0.400 nan 8.280 nan 0.000 0.792 273 F N 2.983 122.925 119.950 -0.014 0.000 2.469 273 F HA 0.283 4.831 4.527 0.036 0.000 0.332 273 F C 0.763 176.531 175.800 -0.053 0.000 1.103 273 F CA -0.560 57.384 58.000 -0.094 0.000 0.979 273 F CB 1.273 40.188 39.000 -0.141 0.000 1.137 273 F HN 0.186 nan 8.300 nan 0.000 0.463 274 D N 0.092 120.554 120.400 0.103 0.000 2.414 274 D HA 0.090 4.752 4.640 0.036 0.000 0.259 274 D C 0.813 177.159 176.300 0.077 0.000 1.269 274 D CA -0.469 53.569 54.000 0.063 0.000 1.028 274 D CB 0.317 41.135 40.800 0.029 0.000 1.093 274 D HN 0.328 nan 8.370 nan 0.000 0.545 275 S N -0.969 114.763 115.700 0.054 0.000 2.507 275 S HA -0.069 4.422 4.470 0.036 0.000 0.235 275 S C 0.886 175.510 174.600 0.039 0.000 0.988 275 S CA 0.226 58.453 58.200 0.045 0.000 0.944 275 S CB -0.447 62.775 63.200 0.038 0.000 0.762 275 S HN 0.423 nan 8.310 nan 0.000 0.526 276 N N 0.773 119.499 118.700 0.043 0.000 2.268 276 N HA 0.161 4.923 4.740 0.036 0.000 0.204 276 N C 1.145 176.689 175.510 0.057 0.000 1.124 276 N CA 0.606 53.682 53.050 0.042 0.000 0.838 276 N CB 0.500 39.010 38.487 0.037 0.000 0.994 276 N HN 0.464 nan 8.380 nan 0.000 0.489 277 G N 1.030 109.872 108.800 0.070 0.000 2.148 277 G HA2 -0.313 3.668 3.960 0.036 0.000 0.254 277 G HA3 -0.313 3.668 3.960 0.036 0.000 0.254 277 G C 0.148 175.159 174.900 0.185 0.000 0.981 277 G CA -0.097 45.051 45.100 0.081 0.000 0.670 277 G HN 0.306 nan 8.290 nan 0.000 0.528 278 R N -0.629 119.974 120.500 0.172 0.000 2.368 278 R HA 0.530 4.891 4.340 0.036 0.000 0.302 278 R C 0.186 176.519 176.300 0.055 0.000 1.002 278 R CA -1.012 55.179 56.100 0.152 0.000 0.929 278 R CB 1.266 31.611 30.300 0.075 0.000 1.073 278 R HN 0.191 nan 8.270 nan 0.000 0.464 279 L N 4.034 125.199 121.223 -0.098 0.000 2.462 279 L HA 0.109 4.470 4.340 0.036 0.000 0.272 279 L C -0.283 176.389 176.870 -0.331 0.000 1.166 279 L CA 1.044 55.546 54.840 -0.564 0.000 0.880 279 L CB 0.385 42.068 42.059 -0.626 0.000 1.142 279 L HN 0.538 nan 8.230 nan 0.000 0.473 280 M N 4.374 123.749 119.600 -0.376 0.000 2.342 280 M HA 0.549 5.051 4.480 0.036 0.000 0.332 280 M C 1.016 177.135 176.300 -0.303 0.000 1.166 280 M CA 0.201 55.342 55.300 -0.266 0.000 1.086 280 M CB 1.077 33.541 32.600 -0.227 0.000 1.541 280 M HN 0.888 nan 8.290 nan 0.000 0.462 281 G N 1.474 110.125 108.800 -0.249 0.000 2.645 281 G HA2 -0.206 3.775 3.960 0.036 0.000 0.246 281 G HA3 -0.206 3.775 3.960 0.036 0.000 0.246 281 G C -0.250 174.530 174.900 -0.200 0.000 1.322 281 G CA -0.022 44.925 45.100 -0.254 0.000 0.898 281 G HN 0.798 nan 8.290 nan 0.000 0.573 282 D N -0.621 119.666 120.400 -0.189 0.000 2.392 282 D HA 0.245 4.907 4.640 0.036 0.000 0.206 282 D C 0.659 177.007 176.300 0.078 0.000 1.046 282 D CA 1.881 55.849 54.000 -0.053 0.000 0.865 282 D CB 0.492 41.276 40.800 -0.028 0.000 0.969 282 D HN 0.658 nan 8.370 nan 0.000 0.509 283 Y N -1.356 118.901 120.300 -0.071 0.000 2.558 283 Y HA 0.438 5.010 4.550 0.036 0.000 0.333 283 Y C -0.624 175.356 175.900 0.134 0.000 1.125 283 Y CA -1.350 56.801 58.100 0.084 0.000 1.039 283 Y CB 0.961 39.483 38.460 0.104 0.000 1.331 283 Y HN -0.394 nan 8.280 nan 0.000 0.456 284 E N 1.542 121.944 120.200 0.336 0.000 2.338 284 E HA 0.302 4.674 4.350 0.036 0.000 0.272 284 E C -0.410 176.509 176.600 0.531 0.000 1.029 284 E CA 0.450 56.989 56.400 0.232 0.000 0.872 284 E CB 1.310 31.135 29.700 0.208 0.000 1.015 284 E HN 0.818 nan 8.360 nan 0.000 0.417 285 S N 1.711 117.654 115.700 0.406 0.000 2.901 285 S HA 0.293 4.784 4.470 0.036 0.000 0.248 285 S C 0.742 175.650 174.600 0.514 0.000 1.021 285 S CA -0.188 58.371 58.200 0.599 0.000 1.090 285 S CB 0.487 63.967 63.200 0.467 0.000 1.039 285 S HN 0.442 nan 8.310 nan 0.000 0.514 286 G N 0.197 109.146 108.800 0.249 0.000 2.921 286 G HA2 0.193 4.175 3.960 0.036 0.000 0.213 286 G HA3 0.193 4.175 3.960 0.036 0.000 0.213 286 G C -0.101 174.822 174.900 0.038 0.000 1.143 286 G CA -0.256 44.852 45.100 0.014 0.000 0.764 286 G HN 0.562 nan 8.290 nan 0.000 0.542 287 Y N 1.536 122.050 120.300 0.357 0.000 2.616 287 Y HA 0.319 4.891 4.550 0.037 0.000 0.350 287 Y C 0.446 176.576 175.900 0.383 0.000 1.119 287 Y CA -0.267 58.025 58.100 0.321 0.000 1.467 287 Y CB 0.466 39.127 38.460 0.335 0.000 1.287 287 Y HN 0.081 nan 8.280 nan 0.000 0.504 288 E N 4.166 124.633 120.200 0.446 0.000 2.141 288 E HA 0.327 4.699 4.350 0.036 0.000 0.259 288 E C -0.119 176.708 176.600 0.379 0.000 0.883 288 E CA -0.587 56.101 56.400 0.479 0.000 0.744 288 E CB 0.366 30.352 29.700 0.476 0.000 1.150 288 E HN 0.679 nan 8.360 nan 0.000 0.420 289 R N 2.180 122.875 120.500 0.325 0.000 3.875 289 R HA -0.210 4.151 4.340 0.036 0.000 0.321 289 R C -0.484 175.895 176.300 0.131 0.000 1.196 289 R CA 1.448 57.644 56.100 0.160 0.000 0.868 289 R CB -1.709 28.663 30.300 0.120 0.000 1.333 289 R HN 0.705 nan 8.270 nan 0.000 0.522 290 R N -0.778 119.838 120.500 0.192 0.000 2.692 290 R HA 0.706 5.068 4.340 0.036 0.000 0.269 290 R C -1.156 175.263 176.300 0.197 0.000 1.030 290 R CA -1.164 55.038 56.100 0.169 0.000 0.882 290 R CB 1.474 31.893 30.300 0.198 0.000 1.250 290 R HN -0.022 nan 8.270 nan 0.000 0.465 291 L N 0.908 122.139 121.223 0.013 0.000 2.350 291 L HA 0.626 4.987 4.340 0.036 0.000 0.260 291 L C -2.283 174.352 176.870 -0.392 0.000 1.015 291 L CA -2.434 52.222 54.840 -0.307 0.000 0.821 291 L CB 2.946 44.655 42.059 -0.583 0.000 1.370 291 L HN 0.565 nan 8.230 nan 0.000 0.416 292 P HA 0.022 nan 4.420 nan 0.000 0.272 292 P C -1.231 176.060 177.300 -0.014 0.000 1.223 292 P CA -0.178 62.669 63.100 -0.423 0.000 0.784 292 P CB 0.696 32.002 31.700 -0.657 0.000 0.923 293 D N 2.573 122.986 120.400 0.021 0.000 2.383 293 D HA 0.100 4.761 4.640 0.036 0.000 0.252 293 D C -1.463 174.862 176.300 0.043 0.000 1.166 293 D CA -1.743 52.295 54.000 0.063 0.000 0.879 293 D CB 0.514 41.332 40.800 0.029 0.000 1.164 293 D HN 0.132 nan 8.370 nan 0.000 0.462 294 P HA -0.118 nan 4.420 nan 0.000 0.225 294 P C 0.699 178.008 177.300 0.016 0.000 1.148 294 P CA 0.522 63.628 63.100 0.009 0.000 0.779 294 P CB 0.345 31.999 31.700 -0.077 0.000 0.780 295 V N -0.932 118.981 119.914 -0.002 0.000 2.908 295 V HA 0.043 4.184 4.120 0.036 0.000 0.240 295 V C 1.885 177.977 176.094 -0.005 0.000 1.117 295 V CA 1.282 63.583 62.300 0.002 0.000 1.133 295 V CB -0.478 31.340 31.823 -0.009 0.000 0.857 295 V HN 0.035 nan 8.190 nan 0.000 0.478 296 K N -0.023 120.371 120.400 -0.009 0.000 2.323 296 K HA 0.074 4.416 4.320 0.036 0.000 0.197 296 K C 0.215 176.800 176.600 -0.025 0.000 1.043 296 K CA 0.635 56.915 56.287 -0.012 0.000 0.997 296 K CB 0.236 32.734 32.500 -0.003 0.000 0.807 296 K HN 0.320 nan 8.250 nan 0.000 0.497 297 D N 0.991 121.367 120.400 -0.040 0.000 2.755 297 D HA 0.109 4.770 4.640 0.036 0.000 0.257 297 D C 0.881 177.091 176.300 -0.149 0.000 1.291 297 D CA 0.026 53.983 54.000 -0.072 0.000 0.836 297 D CB 0.407 41.171 40.800 -0.059 0.000 1.059 297 D HN 0.053 nan 8.370 nan 0.000 0.486 298 L N 0.626 121.760 121.223 -0.148 0.000 2.450 298 L HA -0.142 4.220 4.340 0.036 0.000 0.224 298 L C 2.455 179.134 176.870 -0.319 0.000 1.149 298 L CA 0.836 55.527 54.840 -0.248 0.000 0.816 298 L CB -0.321 41.630 42.059 -0.180 0.000 0.932 298 L HN 0.099 nan 8.230 nan 0.000 0.449 299 K N 0.542 120.782 120.400 -0.267 0.000 2.211 299 K HA -0.141 4.201 4.320 0.036 0.000 0.204 299 K C 1.807 177.927 176.600 -0.801 0.000 1.047 299 K CA 1.697 57.766 56.287 -0.363 0.000 0.935 299 K CB -0.726 31.666 32.500 -0.180 0.000 0.728 299 K HN 0.344 nan 8.250 nan 0.000 0.452 300 V N 0.527 120.007 119.914 -0.722 0.000 2.913 300 V HA -0.178 3.963 4.120 0.036 0.000 0.260 300 V C 2.340 177.929 176.094 -0.841 0.000 1.098 300 V CA 1.891 63.567 62.300 -1.041 0.000 1.121 300 V CB -1.333 29.986 31.823 -0.840 0.000 0.714 300 V HN 0.560 nan 8.190 nan 0.000 0.487 301 T N -2.042 112.188 114.554 -0.541 0.000 3.051 301 T HA -0.134 4.238 4.350 0.036 0.000 0.269 301 T C 1.697 176.271 174.700 -0.209 0.000 1.127 301 T CA 1.488 63.415 62.100 -0.289 0.000 1.107 301 T CB -0.495 68.097 68.868 -0.459 0.000 0.898 301 T HN 0.657 nan 8.240 nan 0.000 0.517 302 Q N -0.003 119.549 119.800 -0.412 0.000 2.389 302 Q HA 0.186 4.548 4.340 0.036 0.000 0.204 302 Q C -0.115 175.969 176.000 0.141 0.000 0.944 302 Q CA 0.224 55.949 55.803 -0.129 0.000 0.908 302 Q CB 0.107 28.784 28.738 -0.102 0.000 1.002 302 Q HN 0.926 nan 8.270 nan 0.000 0.493 303 W N -1.101 120.350 121.300 0.252 0.000 3.031 303 W HA 0.502 5.183 4.660 0.036 0.000 0.337 303 W C -1.156 175.601 176.519 0.397 0.000 1.187 303 W CA -1.319 56.196 57.345 0.283 0.000 1.166 303 W CB 0.466 30.095 29.460 0.281 0.000 1.437 303 W HN -0.327 nan 8.180 nan 0.000 0.551 304 D N 2.219 122.992 120.400 0.621 0.000 2.414 304 D HA 0.153 4.814 4.640 0.036 0.000 0.242 304 D C -0.078 176.737 176.300 0.858 0.000 1.129 304 D CA 0.854 55.188 54.000 0.558 0.000 0.885 304 D CB 0.507 41.519 40.800 0.353 0.000 1.198 304 D HN 0.570 nan 8.370 nan 0.000 0.437 305 W N 0.663 122.291 121.300 0.547 0.000 3.066 305 W HA 0.498 5.179 4.660 0.035 0.000 0.330 305 W C -1.479 175.377 176.519 0.562 0.000 1.253 305 W CA -0.870 56.856 57.345 0.636 0.000 1.187 305 W CB 0.965 30.838 29.460 0.689 0.000 1.434 305 W HN 0.301 nan 8.180 nan 0.000 0.572 306 E N 1.664 122.348 120.200 0.807 0.000 2.274 306 E HA 0.563 4.935 4.350 0.036 0.000 0.269 306 E C -1.225 175.804 176.600 0.715 0.000 0.891 306 E CA -0.433 56.297 56.400 0.549 0.000 0.784 306 E CB 2.083 32.151 29.700 0.612 0.000 1.225 306 E HN 0.647 nan 8.360 nan 0.000 0.412 307 A N 2.670 125.805 122.820 0.526 0.000 2.279 307 A HA 0.680 5.022 4.320 0.036 0.000 0.303 307 A C -0.113 177.735 177.584 0.441 0.000 1.108 307 A CA -0.457 51.923 52.037 0.572 0.000 0.830 307 A CB 0.385 19.679 19.000 0.490 0.000 1.106 307 A HN 0.795 nan 8.150 nan 0.000 0.493 308 C N 0.496 120.095 119.300 0.498 0.000 2.889 308 C HA 0.956 5.438 4.460 0.036 0.000 0.307 308 C C -0.411 174.845 174.990 0.443 0.000 1.251 308 C CA -0.794 58.528 59.018 0.506 0.000 1.593 308 C CB 0.461 28.614 27.740 0.688 0.000 2.104 308 C HN 1.192 nan 8.230 nan 0.000 0.476 309 M N 1.148 120.919 119.600 0.285 0.000 2.578 309 M HA 0.759 5.261 4.480 0.036 0.000 0.276 309 M C -0.682 175.392 176.300 -0.376 0.000 1.245 309 M CA -0.182 55.101 55.300 -0.028 0.000 0.871 309 M CB 2.052 34.627 32.600 -0.041 0.000 1.722 309 M HN 0.850 nan 8.290 nan 0.000 0.473 310 T N -1.302 112.890 114.554 -0.602 0.000 2.940 310 T HA 0.629 5.001 4.350 0.036 0.000 0.288 310 T C 0.715 175.107 174.700 -0.514 0.000 1.033 310 T CA -0.896 60.757 62.100 -0.744 0.000 1.033 310 T CB 1.706 69.951 68.868 -1.038 0.000 1.079 310 T HN 0.712 nan 8.240 nan 0.000 0.496 311 I N 0.555 120.804 120.570 -0.535 0.000 2.235 311 I HA 0.119 4.311 4.170 0.036 0.000 0.241 311 I C -1.576 174.146 176.117 -0.658 0.000 1.085 311 I CA -0.303 60.685 61.300 -0.519 0.000 1.378 311 I CB -0.858 36.879 38.000 -0.438 0.000 1.076 311 I HN 0.438 nan 8.210 nan 0.000 0.415 312 P HA 0.010 nan 4.420 nan 0.000 0.279 312 P C 0.557 177.547 177.300 -0.516 0.000 1.282 312 P CA -0.042 62.569 63.100 -0.816 0.000 0.788 312 P CB 0.515 31.557 31.700 -1.096 0.000 1.139 313 E N -0.277 119.702 120.200 -0.367 0.000 2.058 313 E HA -0.222 4.150 4.350 0.036 0.000 0.194 313 E C 0.203 176.643 176.600 -0.266 0.000 0.997 313 E CA 1.239 57.495 56.400 -0.240 0.000 0.801 313 E CB -0.014 29.595 29.700 -0.152 0.000 0.746 313 E HN 0.252 nan 8.360 nan 0.000 0.450 314 N N 0.171 118.695 118.700 -0.292 0.000 2.824 314 N HA 0.043 4.805 4.740 0.036 0.000 0.224 314 N C -2.154 173.221 175.510 -0.225 0.000 1.418 314 N CA -0.158 52.740 53.050 -0.253 0.000 0.743 314 N CB 0.734 39.172 38.487 -0.082 0.000 1.395 314 N HN -0.060 nan 8.380 nan 0.000 0.548 315 Q N 1.404 120.964 119.800 -0.400 0.000 2.263 315 Q HA 0.258 4.620 4.340 0.036 0.000 0.266 315 Q C -0.150 175.641 176.000 -0.348 0.000 1.002 315 Q CA -0.345 55.346 55.803 -0.187 0.000 0.790 315 Q CB 1.310 29.987 28.738 -0.101 0.000 1.272 315 Q HN 0.483 nan 8.270 nan 0.000 0.435 316 W N 1.591 122.801 121.300 -0.150 0.000 2.846 316 W HA 0.265 4.948 4.660 0.039 0.000 0.273 316 W C 1.363 177.780 176.519 -0.171 0.000 1.081 316 W CA 0.467 57.566 57.345 -0.410 0.000 1.692 316 W CB -0.050 28.780 29.460 -1.050 0.000 1.106 316 W HN 0.659 nan 8.180 nan 0.000 0.577 317 G N -0.258 108.606 108.800 0.107 0.000 2.606 317 G HA2 0.084 4.065 3.960 0.036 0.000 0.252 317 G HA3 0.084 4.065 3.960 0.036 0.000 0.252 317 G C -1.377 173.804 174.900 0.469 0.000 1.206 317 G CA -0.600 44.697 45.100 0.329 0.000 0.861 317 G HN 0.059 nan 8.290 nan 0.000 0.561 318 Y N 1.264 121.854 120.300 0.484 0.000 2.729 318 Y HA 0.127 4.699 4.550 0.036 0.000 0.331 318 Y C 0.457 176.591 175.900 0.390 0.000 1.208 318 Y CA 0.253 58.581 58.100 0.380 0.000 1.521 318 Y CB 0.072 38.712 38.460 0.300 0.000 1.233 318 Y HN 0.505 nan 8.280 nan 0.000 0.539 319 H N 6.967 125.879 119.070 -0.264 0.000 2.495 319 H HA 0.213 4.791 4.556 0.037 0.000 0.348 319 H C 0.342 175.315 175.328 -0.593 0.000 1.113 319 H CA -0.532 55.423 56.048 -0.156 0.000 1.195 319 H CB 1.795 31.651 29.762 0.156 0.000 1.521 319 H HN 0.899 nan 8.280 nan 0.000 0.509 320 K N 2.056 122.355 120.400 -0.168 0.000 2.366 320 K HA -0.020 4.322 4.320 0.036 0.000 0.198 320 K C -0.217 176.455 176.600 0.120 0.000 1.044 320 K CA 0.750 57.009 56.287 -0.047 0.000 0.973 320 K CB 0.613 33.197 32.500 0.140 0.000 0.767 320 K HN 0.128 nan 8.250 nan 0.000 0.475 321 D N -0.072 120.582 120.400 0.425 0.000 2.446 321 D HA 0.092 4.753 4.640 0.036 0.000 0.251 321 D C -0.875 175.567 176.300 0.237 0.000 1.137 321 D CA -0.704 53.455 54.000 0.265 0.000 0.890 321 D CB 0.315 41.263 40.800 0.246 0.000 1.071 321 D HN 0.153 nan 8.370 nan 0.000 0.528 322 W N 1.995 123.250 121.300 -0.074 0.000 3.292 322 W HA 0.049 4.729 4.660 0.033 0.000 0.263 322 W C 1.993 178.437 176.519 -0.125 0.000 1.318 322 W CA 0.042 57.304 57.345 -0.138 0.000 1.663 322 W CB -0.490 28.896 29.460 -0.123 0.000 1.114 322 W HN 0.422 nan 8.180 nan 0.000 0.706 323 S N -1.244 114.517 115.700 0.101 0.000 2.558 323 S HA 0.008 4.500 4.470 0.036 0.000 0.217 323 S C 1.534 176.128 174.600 -0.010 0.000 0.975 323 S CA 0.280 58.502 58.200 0.036 0.000 0.912 323 S CB -0.423 62.804 63.200 0.045 0.000 0.776 323 S HN 0.248 nan 8.310 nan 0.000 0.526 324 L N 1.918 123.115 121.223 -0.044 0.000 2.395 324 L HA 0.198 4.559 4.340 0.036 0.000 0.218 324 L C 1.236 178.045 176.870 -0.102 0.000 1.130 324 L CA 0.453 55.248 54.840 -0.075 0.000 0.826 324 L CB -0.439 41.552 42.059 -0.114 0.000 0.941 324 L HN 0.566 nan 8.230 nan 0.000 0.451 325 S N -2.857 112.763 115.700 -0.134 0.000 2.671 325 S HA 0.325 4.817 4.470 0.036 0.000 0.277 325 S C -1.026 173.503 174.600 -0.119 0.000 1.165 325 S CA -0.800 57.326 58.200 -0.124 0.000 0.822 325 S CB 1.219 64.310 63.200 -0.182 0.000 1.150 325 S HN 0.018 nan 8.310 nan 0.000 0.479 326 Y N 1.272 121.467 120.300 -0.176 0.000 2.526 326 Y HA 0.495 5.064 4.550 0.032 0.000 0.330 326 Y C -0.545 175.210 175.900 -0.242 0.000 1.156 326 Y CA 0.076 58.077 58.100 -0.166 0.000 1.419 326 Y CB 0.526 38.904 38.460 -0.136 0.000 1.250 326 Y HN 0.551 nan 8.280 nan 0.000 0.540 327 V N 7.661 126.944 119.914 -1.053 0.000 2.384 327 V HA 0.252 4.393 4.120 0.036 0.000 0.287 327 V C -0.382 175.123 176.094 -0.982 0.000 1.020 327 V CA -1.277 60.510 62.300 -0.855 0.000 0.850 327 V CB 1.265 32.779 31.823 -0.515 0.000 0.987 327 V HN 0.669 nan 8.190 nan 0.000 0.436 328 K N 2.764 122.839 120.400 -0.541 0.000 2.382 328 K HA 0.288 4.630 4.320 0.036 0.000 0.275 328 K C 0.719 177.215 176.600 -0.172 0.000 1.009 328 K CA -0.107 56.044 56.287 -0.228 0.000 0.970 328 K CB 0.583 33.012 32.500 -0.119 0.000 0.934 328 K HN 0.865 nan 8.250 nan 0.000 0.479 329 T N -0.216 114.301 114.554 -0.062 0.000 2.828 329 T HA 0.134 4.505 4.350 0.036 0.000 0.290 329 T C -1.830 172.853 174.700 -0.028 0.000 1.019 329 T CA -1.762 60.321 62.100 -0.028 0.000 1.031 329 T CB 0.918 69.799 68.868 0.021 0.000 1.001 329 T HN 0.236 nan 8.240 nan 0.000 0.531 330 P HA 0.003 nan 4.420 nan 0.000 0.215 330 P C 1.596 178.862 177.300 -0.056 0.000 1.153 330 P CA 0.956 64.042 63.100 -0.023 0.000 0.853 330 P CB -0.094 31.613 31.700 0.011 0.000 0.788 331 I N -0.544 120.004 120.570 -0.036 0.000 2.315 331 I HA -0.206 3.985 4.170 0.036 0.000 0.248 331 I C 2.228 178.319 176.117 -0.043 0.000 1.117 331 I CA 1.403 62.678 61.300 -0.042 0.000 1.404 331 I CB -0.557 37.457 38.000 0.023 0.000 1.071 331 I HN 0.001 nan 8.210 nan 0.000 0.419 332 E N 0.217 120.399 120.200 -0.030 0.000 2.110 332 E HA -0.175 4.197 4.350 0.036 0.000 0.193 332 E C 2.303 178.848 176.600 -0.092 0.000 0.988 332 E CA 1.243 57.615 56.400 -0.045 0.000 0.804 332 E CB 0.035 29.742 29.700 0.013 0.000 0.745 332 E HN 0.320 nan 8.360 nan 0.000 0.458 333 V N 1.202 121.059 119.914 -0.095 0.000 2.323 333 V HA -0.227 3.915 4.120 0.036 0.000 0.244 333 V C 2.211 178.216 176.094 -0.148 0.000 1.041 333 V CA 1.375 63.605 62.300 -0.116 0.000 1.025 333 V CB -0.342 31.418 31.823 -0.105 0.000 0.656 333 V HN 0.241 nan 8.190 nan 0.000 0.451 334 I N 0.325 120.788 120.570 -0.179 0.000 2.208 334 I HA -0.268 3.923 4.170 0.036 0.000 0.245 334 I C 2.486 178.444 176.117 -0.265 0.000 1.097 334 I CA 1.916 63.058 61.300 -0.263 0.000 1.363 334 I CB -0.505 37.184 38.000 -0.519 0.000 1.051 334 I HN 0.415 nan 8.210 nan 0.000 0.413 335 D N 1.254 121.453 120.400 -0.336 0.000 2.116 335 D HA -0.227 4.435 4.640 0.036 0.000 0.193 335 D C 2.311 178.350 176.300 -0.435 0.000 0.998 335 D CA 1.658 55.239 54.000 -0.698 0.000 0.836 335 D CB 0.060 40.502 40.800 -0.597 0.000 0.951 335 D HN 0.309 nan 8.370 nan 0.000 0.449 336 R N -0.105 120.244 120.500 -0.252 0.000 2.096 336 R HA -0.054 4.307 4.340 0.036 0.000 0.235 336 R C 2.683 178.867 176.300 -0.194 0.000 1.127 336 R CA 0.850 56.836 56.100 -0.190 0.000 0.968 336 R CB -0.194 30.023 30.300 -0.137 0.000 0.861 336 R HN 0.308 nan 8.270 nan 0.000 0.440 337 I N 0.035 120.498 120.570 -0.178 0.000 2.179 337 I HA -0.275 3.917 4.170 0.036 0.000 0.242 337 I C 2.144 178.162 176.117 -0.166 0.000 1.088 337 I CA 1.227 62.442 61.300 -0.142 0.000 1.357 337 I CB -0.248 37.687 38.000 -0.107 0.000 1.051 337 I HN -0.030 nan 8.210 nan 0.000 0.409 338 V N 0.159 119.942 119.914 -0.218 0.000 2.427 338 V HA -0.329 3.813 4.120 0.036 0.000 0.248 338 V C 2.411 178.231 176.094 -0.458 0.000 1.051 338 V CA 2.220 64.385 62.300 -0.224 0.000 1.048 338 V CB -1.012 30.789 31.823 -0.037 0.000 0.666 338 V HN 0.538 nan 8.190 nan 0.000 0.456 339 H N 0.305 118.853 119.070 -0.870 0.000 2.319 339 H HA -0.183 4.394 4.556 0.035 0.000 0.299 339 H C 2.275 177.461 175.328 -0.237 0.000 1.092 339 H CA 1.497 57.051 56.048 -0.824 0.000 1.302 339 H CB 0.056 29.468 29.762 -0.584 0.000 1.373 339 H HN 0.406 nan 8.280 nan 0.000 0.497 340 A N 0.390 123.194 122.820 -0.027 0.000 1.865 340 A HA -0.178 4.164 4.320 0.036 0.000 0.217 340 A C 2.654 180.191 177.584 -0.078 0.000 1.191 340 A CA 1.961 53.980 52.037 -0.030 0.000 0.623 340 A CB -1.040 17.857 19.000 -0.171 0.000 0.826 340 A HN 0.344 nan 8.150 nan 0.000 0.444 341 V N 1.092 120.954 119.914 -0.086 0.000 2.407 341 V HA -0.238 3.903 4.120 0.036 0.000 0.248 341 V C 2.932 179.082 176.094 0.094 0.000 1.055 341 V CA 2.303 64.584 62.300 -0.032 0.000 1.049 341 V CB -1.015 30.791 31.823 -0.028 0.000 0.662 341 V HN 0.841 nan 8.190 nan 0.000 0.455 342 S N -0.175 115.597 115.700 0.121 0.000 2.442 342 S HA -0.103 4.389 4.470 0.036 0.000 0.236 342 S C 1.485 176.307 174.600 0.370 0.000 1.007 342 S CA 1.358 59.707 58.200 0.249 0.000 0.965 342 S CB -0.415 62.932 63.200 0.246 0.000 0.773 342 S HN 0.604 nan 8.310 nan 0.000 0.504 343 M N 0.850 120.656 119.600 0.344 0.000 2.673 343 M HA 0.370 4.872 4.480 0.036 0.000 0.334 343 M C 1.043 177.623 176.300 0.466 0.000 1.211 343 M CA 0.240 55.762 55.300 0.371 0.000 0.962 343 M CB 0.729 33.568 32.600 0.397 0.000 1.343 343 M HN 0.472 nan 8.290 nan 0.000 0.511 344 G N 0.721 109.697 108.800 0.292 0.000 2.147 344 G HA2 -0.172 3.809 3.960 0.036 0.000 0.244 344 G HA3 -0.172 3.809 3.960 0.036 0.000 0.244 344 G C 0.051 174.837 174.900 -0.190 0.000 1.005 344 G CA -0.038 45.173 45.100 0.186 0.000 0.713 344 G HN 0.659 nan 8.290 nan 0.000 0.515 345 G N -0.843 107.581 108.800 -0.627 0.000 2.498 345 G HA2 0.625 4.607 3.960 0.036 0.000 0.312 345 G HA3 0.625 4.607 3.960 0.036 0.000 0.312 345 G C -0.483 173.989 174.900 -0.715 0.000 1.230 345 G CA -0.750 43.411 45.100 -1.565 0.000 0.968 345 G HN 0.245 nan 8.290 nan 0.000 0.481 346 N N -0.522 117.885 118.700 -0.489 0.000 2.493 346 N HA 0.643 5.404 4.740 0.036 0.000 0.275 346 N C -0.330 175.101 175.510 -0.132 0.000 1.186 346 N CA -0.397 52.539 53.050 -0.190 0.000 0.978 346 N CB 1.653 40.105 38.487 -0.058 0.000 1.184 346 N HN 0.462 nan 8.380 nan 0.000 0.487 347 M N 0.950 120.517 119.600 -0.056 0.000 2.395 347 M HA 0.506 5.008 4.480 0.036 0.000 0.307 347 M C -1.946 174.336 176.300 -0.031 0.000 1.091 347 M CA -0.795 54.499 55.300 -0.011 0.000 0.919 347 M CB 1.597 34.170 32.600 -0.045 0.000 1.662 347 M HN 0.184 nan 8.290 nan 0.000 0.440 348 V N 5.252 125.181 119.914 0.024 0.000 2.409 348 V HA 0.616 4.758 4.120 0.036 0.000 0.291 348 V C -0.723 175.437 176.094 0.110 0.000 1.020 348 V CA -0.922 61.360 62.300 -0.030 0.000 0.848 348 V CB 1.453 33.224 31.823 -0.086 0.000 0.990 348 V HN 0.679 nan 8.190 nan 0.000 0.430 349 V N 4.046 123.995 119.914 0.057 0.000 2.407 349 V HA 0.326 4.468 4.120 0.036 0.000 0.278 349 V C 0.262 176.398 176.094 0.070 0.000 1.037 349 V CA -0.535 61.777 62.300 0.021 0.000 0.900 349 V CB 1.501 33.297 31.823 -0.045 0.000 0.983 349 V HN 0.953 nan 8.190 nan 0.000 0.459 350 N N 3.457 122.153 118.700 -0.007 0.000 2.529 350 N HA 0.470 5.232 4.740 0.036 0.000 0.278 350 N C -1.272 174.066 175.510 -0.287 0.000 1.146 350 N CA -0.013 53.099 53.050 0.103 0.000 0.980 350 N CB 0.515 39.056 38.487 0.091 0.000 1.124 350 N HN 0.418 nan 8.380 nan 0.000 0.458 351 F N 0.432 120.554 119.950 0.287 0.000 2.540 351 F HA 0.491 5.039 4.527 0.035 0.000 0.317 351 F C 0.869 176.882 175.800 0.355 0.000 1.104 351 F CA -0.936 57.246 58.000 0.302 0.000 0.913 351 F CB 2.429 41.603 39.000 0.290 0.000 1.170 351 F HN 0.515 nan 8.300 nan 0.000 0.450 352 G N 3.479 112.574 108.800 0.491 0.000 3.039 352 G HA2 0.543 4.525 3.960 0.036 0.000 0.329 352 G HA3 0.543 4.525 3.960 0.036 0.000 0.329 352 G C -3.084 172.016 174.900 0.332 0.000 1.361 352 G CA -1.650 43.731 45.100 0.469 0.000 1.088 352 G HN 0.196 nan 8.290 nan 0.000 0.501 353 P HA 0.049 nan 4.420 nan 0.000 0.269 353 P C 0.281 177.450 177.300 -0.219 0.000 1.215 353 P CA -0.012 62.749 63.100 -0.565 0.000 0.780 353 P CB 0.770 31.628 31.700 -1.402 0.000 0.898 354 Q N 0.808 120.376 119.800 -0.388 0.000 2.454 354 Q HA 0.219 4.581 4.340 0.036 0.000 0.247 354 Q C 1.551 177.493 176.000 -0.096 0.000 1.028 354 Q CA -0.131 55.366 55.803 -0.509 0.000 0.910 354 Q CB 0.212 28.647 28.738 -0.506 0.000 1.276 354 Q HN 0.466 nan 8.270 nan 0.000 0.489 355 A N 1.904 124.629 122.820 -0.159 0.000 2.032 355 A HA -0.222 4.119 4.320 0.036 0.000 0.221 355 A C 1.267 178.760 177.584 -0.152 0.000 1.165 355 A CA 2.028 54.017 52.037 -0.079 0.000 0.645 355 A CB -0.472 18.440 19.000 -0.147 0.000 0.807 355 A HN 0.875 nan 8.150 nan 0.000 0.453 356 D N -2.511 117.810 120.400 -0.133 0.000 2.340 356 D HA 0.271 4.933 4.640 0.036 0.000 0.220 356 D C 1.174 177.455 176.300 -0.031 0.000 1.039 356 D CA 0.946 54.873 54.000 -0.121 0.000 0.866 356 D CB -0.556 40.180 40.800 -0.107 0.000 0.913 356 D HN 0.802 nan 8.370 nan 0.000 0.523 357 G N -0.102 108.739 108.800 0.070 0.000 2.175 357 G HA2 -0.248 3.733 3.960 0.036 0.000 0.244 357 G HA3 -0.248 3.733 3.960 0.036 0.000 0.244 357 G C -0.174 174.788 174.900 0.104 0.000 0.982 357 G CA 0.200 45.388 45.100 0.147 0.000 0.641 357 G HN 0.590 nan 8.290 nan 0.000 0.527 358 D N -0.662 119.675 120.400 -0.106 0.000 2.384 358 D HA 0.707 5.369 4.640 0.036 0.000 0.250 358 D C -0.164 175.877 176.300 -0.433 0.000 1.029 358 D CA -0.754 53.167 54.000 -0.132 0.000 0.990 358 D CB 0.744 41.524 40.800 -0.032 0.000 1.175 358 D HN -0.035 nan 8.370 nan 0.000 0.532 359 F N 0.681 120.513 119.950 -0.197 0.000 2.422 359 F HA 0.368 4.917 4.527 0.037 0.000 0.333 359 F C 1.105 176.844 175.800 -0.101 0.000 1.095 359 F CA -1.018 56.871 58.000 -0.186 0.000 1.038 359 F CB 1.059 39.914 39.000 -0.242 0.000 1.156 359 F HN 0.154 nan 8.300 nan 0.000 0.483 360 R N 2.828 123.381 120.500 0.089 0.000 2.784 360 R HA 0.167 4.529 4.340 0.036 0.000 0.266 360 R C -2.283 174.026 176.300 0.015 0.000 1.044 360 R CA -1.072 55.036 56.100 0.013 0.000 1.151 360 R CB -0.278 29.969 30.300 -0.089 0.000 1.037 360 R HN 0.293 nan 8.270 nan 0.000 0.478 361 P HA -0.175 nan 4.420 nan 0.000 0.216 361 P C 0.441 177.752 177.300 0.017 0.000 1.153 361 P CA 1.458 64.561 63.100 0.005 0.000 0.858 361 P CB 0.124 31.823 31.700 -0.002 0.000 0.789 362 E N -0.209 119.985 120.200 -0.010 0.000 2.110 362 E HA -0.182 4.190 4.350 0.036 0.000 0.193 362 E C 1.944 178.621 176.600 0.128 0.000 0.988 362 E CA 1.143 57.581 56.400 0.064 0.000 0.804 362 E CB -0.615 29.155 29.700 0.118 0.000 0.745 362 E HN 0.443 nan 8.360 nan 0.000 0.458 363 E N 0.597 120.878 120.200 0.134 0.000 2.107 363 E HA -0.092 4.279 4.350 0.036 0.000 0.191 363 E C 1.865 178.582 176.600 0.196 0.000 0.982 363 E CA 0.639 57.204 56.400 0.276 0.000 0.809 363 E CB 0.021 29.991 29.700 0.450 0.000 0.756 363 E HN 0.154 nan 8.360 nan 0.000 0.459 364 K N 0.762 121.211 120.400 0.081 0.000 2.032 364 K HA -0.148 4.194 4.320 0.036 0.000 0.209 364 K C 2.242 178.856 176.600 0.023 0.000 1.048 364 K CA 1.212 57.497 56.287 -0.003 0.000 0.927 364 K CB -0.182 32.314 32.500 -0.006 0.000 0.712 364 K HN 0.037 nan 8.250 nan 0.000 0.441 365 A N 1.281 124.130 122.820 0.048 0.000 1.902 365 A HA -0.214 4.128 4.320 0.036 0.000 0.217 365 A C 2.132 179.755 177.584 0.064 0.000 1.181 365 A CA 1.690 53.756 52.037 0.049 0.000 0.623 365 A CB -0.427 18.603 19.000 0.049 0.000 0.818 365 A HN 0.280 nan 8.150 nan 0.000 0.443 366 M N 0.329 119.986 119.600 0.095 0.000 2.086 366 M HA -0.024 4.478 4.480 0.036 0.000 0.261 366 M C 2.167 178.540 176.300 0.121 0.000 1.067 366 M CA 1.942 57.304 55.300 0.103 0.000 1.116 366 M CB -0.694 31.974 32.600 0.114 0.000 1.348 366 M HN 0.351 nan 8.290 nan 0.000 0.407 367 A N -1.162 121.745 122.820 0.145 0.000 1.902 367 A HA -0.160 4.182 4.320 0.036 0.000 0.217 367 A C 2.221 179.824 177.584 0.033 0.000 1.181 367 A CA 2.374 54.458 52.037 0.078 0.000 0.623 367 A CB -1.465 17.470 19.000 -0.108 0.000 0.818 367 A HN 0.597 nan 8.150 nan 0.000 0.443 368 T N 0.185 114.751 114.554 0.020 0.000 2.708 368 T HA -0.004 4.367 4.350 0.036 0.000 0.266 368 T C 2.232 176.967 174.700 0.058 0.000 1.037 368 T CA 1.622 63.736 62.100 0.023 0.000 1.146 368 T CB -0.435 68.442 68.868 0.014 0.000 0.865 368 T HN 0.596 nan 8.240 nan 0.000 0.435 369 A N 1.038 123.901 122.820 0.072 0.000 1.898 369 A HA 0.022 4.364 4.320 0.036 0.000 0.216 369 A C 2.287 179.954 177.584 0.140 0.000 1.181 369 A CA 1.084 53.180 52.037 0.098 0.000 0.620 369 A CB -0.740 18.308 19.000 0.080 0.000 0.819 369 A HN 0.516 nan 8.150 nan 0.000 0.442 370 I N -0.273 120.369 120.570 0.120 0.000 2.226 370 I HA -0.212 3.980 4.170 0.036 0.000 0.245 370 I C 2.700 178.934 176.117 0.194 0.000 1.100 370 I CA 1.183 62.574 61.300 0.151 0.000 1.374 370 I CB -0.664 37.402 38.000 0.110 0.000 1.057 370 I HN 0.402 nan 8.210 nan 0.000 0.413 371 G N 0.790 109.668 108.800 0.130 0.000 2.418 371 G HA2 -0.295 3.687 3.960 0.036 0.000 0.217 371 G HA3 -0.295 3.687 3.960 0.036 0.000 0.217 371 G C 1.683 176.652 174.900 0.116 0.000 1.158 371 G CA 0.906 46.074 45.100 0.112 0.000 0.771 371 G HN 0.307 nan 8.290 nan 0.000 0.545 372 K N -0.714 119.756 120.400 0.118 0.000 2.009 372 K HA -0.178 4.163 4.320 0.036 0.000 0.210 372 K C 2.130 178.803 176.600 0.121 0.000 1.049 372 K CA 1.531 57.876 56.287 0.095 0.000 0.929 372 K CB -0.396 32.166 32.500 0.102 0.000 0.714 372 K HN 0.402 nan 8.250 nan 0.000 0.440 373 W N 0.784 122.118 121.300 0.057 0.000 2.355 373 W HA -0.207 4.471 4.660 0.029 0.000 0.309 373 W C 1.854 178.432 176.519 0.099 0.000 1.206 373 W CA 1.448 58.865 57.345 0.121 0.000 1.284 373 W CB -0.006 29.543 29.460 0.148 0.000 1.145 373 W HN 0.085 nan 8.180 nan 0.000 0.502 374 M N 0.232 120.024 119.600 0.321 0.000 2.213 374 M HA -0.196 4.306 4.480 0.036 0.000 0.263 374 M C 1.775 178.072 176.300 -0.005 0.000 1.062 374 M CA 1.655 57.050 55.300 0.159 0.000 1.105 374 M CB -2.028 30.706 32.600 0.224 0.000 1.385 374 M HN 0.168 nan 8.290 nan 0.000 0.417 375 N N 0.753 119.441 118.700 -0.020 0.000 2.104 375 N HA -0.148 4.614 4.740 0.036 0.000 0.190 375 N C 1.711 177.083 175.510 -0.230 0.000 1.024 375 N CA 1.616 54.618 53.050 -0.080 0.000 0.853 375 N CB 0.019 38.468 38.487 -0.064 0.000 1.008 375 N HN 0.336 nan 8.380 nan 0.000 0.424 376 R N -1.737 118.505 120.500 -0.430 0.000 2.062 376 R HA -0.011 4.350 4.340 0.036 0.000 0.226 376 R C 0.900 176.625 176.300 -0.957 0.000 1.125 376 R CA 1.314 56.934 56.100 -0.799 0.000 0.966 376 R CB -0.135 29.447 30.300 -1.197 0.000 0.861 376 R HN 0.355 nan 8.270 nan 0.000 0.433 377 Y N -1.141 118.785 120.300 -0.622 0.000 2.557 377 Y HA 0.317 4.887 4.550 0.033 0.000 0.247 377 Y C 1.817 177.414 175.900 -0.505 0.000 1.164 377 Y CA -0.348 57.325 58.100 -0.710 0.000 1.218 377 Y CB 0.338 37.966 38.460 -1.387 0.000 1.210 377 Y HN 0.096 nan 8.280 nan 0.000 0.529 378 G N 0.430 109.093 108.800 -0.227 0.000 2.479 378 G HA2 -0.302 3.680 3.960 0.036 0.000 0.220 378 G HA3 -0.302 3.680 3.960 0.036 0.000 0.220 378 G C 1.737 176.548 174.900 -0.148 0.000 1.115 378 G CA 0.846 45.835 45.100 -0.184 0.000 0.757 378 G HN 0.331 nan 8.290 nan 0.000 0.560 379 K N 0.428 120.740 120.400 -0.146 0.000 2.218 379 K HA -0.020 4.322 4.320 0.036 0.000 0.205 379 K C 2.328 178.606 176.600 -0.537 0.000 1.046 379 K CA 1.190 57.347 56.287 -0.216 0.000 0.933 379 K CB -0.176 32.207 32.500 -0.196 0.000 0.728 379 K HN 0.271 nan 8.250 nan 0.000 0.454 380 A N -0.353 122.100 122.820 -0.612 0.000 2.275 380 A HA 0.136 4.477 4.320 0.036 0.000 0.212 380 A C 1.333 178.775 177.584 -0.236 0.000 1.201 380 A CA 0.111 51.737 52.037 -0.684 0.000 0.843 380 A CB 0.398 19.127 19.000 -0.452 0.000 0.873 380 A HN 0.120 nan 8.150 nan 0.000 0.492 381 V N -2.064 117.710 119.914 -0.233 0.000 3.134 381 V HA 0.121 4.263 4.120 0.036 0.000 0.222 381 V C 0.380 176.373 176.094 -0.169 0.000 1.247 381 V CA -0.044 62.130 62.300 -0.210 0.000 1.281 381 V CB -0.900 30.724 31.823 -0.331 0.000 1.169 381 V HN 0.407 nan 8.190 nan 0.000 0.512 382 Y N 0.914 121.207 120.300 -0.011 0.000 2.610 382 Y HA 0.428 5.000 4.550 0.037 0.000 0.332 382 Y C 1.226 177.127 175.900 0.002 0.000 1.201 382 Y CA 0.017 58.113 58.100 -0.006 0.000 1.465 382 Y CB -0.342 38.110 38.460 -0.013 0.000 1.283 382 Y HN 0.388 nan 8.280 nan 0.000 0.563 383 A N 0.373 123.300 122.820 0.178 0.000 2.816 383 A HA -0.259 4.083 4.320 0.036 0.000 0.270 383 A C 0.178 177.831 177.584 0.116 0.000 1.413 383 A CA 0.761 52.871 52.037 0.122 0.000 0.866 383 A CB -2.204 16.863 19.000 0.112 0.000 1.032 383 A HN 0.669 nan 8.150 nan 0.000 0.642 384 C N -0.650 118.712 119.300 0.103 0.000 2.423 384 C HA 0.927 5.408 4.460 0.036 0.000 0.378 384 C C 0.479 175.539 174.990 0.116 0.000 1.244 384 C CA -0.174 58.918 59.018 0.123 0.000 1.978 384 C CB 1.661 29.470 27.740 0.116 0.000 2.252 384 C HN 0.739 nan 8.230 nan 0.000 0.526 385 D N -2.144 118.344 120.400 0.146 0.000 2.768 385 D HA 0.215 4.877 4.640 0.036 0.000 0.327 385 D C -1.595 174.838 176.300 0.221 0.000 1.302 385 D CA -0.417 53.684 54.000 0.168 0.000 0.897 385 D CB 0.931 41.827 40.800 0.160 0.000 1.420 385 D HN 0.482 nan 8.370 nan 0.000 0.494 386 Y N 1.091 121.465 120.300 0.122 0.000 2.620 386 Y HA 0.367 4.938 4.550 0.035 0.000 0.330 386 Y C 0.677 176.645 175.900 0.113 0.000 1.186 386 Y CA 0.433 58.613 58.100 0.133 0.000 1.467 386 Y CB 0.978 39.518 38.460 0.133 0.000 1.262 386 Y HN 0.330 nan 8.280 nan 0.000 0.550 387 A N 4.212 126.795 122.820 -0.395 0.000 2.238 387 A HA 0.324 4.666 4.320 0.036 0.000 0.210 387 A C 1.767 179.059 177.584 -0.487 0.000 1.179 387 A CA 0.475 52.276 52.037 -0.393 0.000 0.827 387 A CB -0.985 17.819 19.000 -0.328 0.000 0.856 387 A HN 1.794 nan 8.150 nan 0.000 0.488 388 G N -1.713 106.390 108.800 -1.162 0.000 2.155 388 G HA2 -0.258 3.723 3.960 0.036 0.000 0.257 388 G HA3 -0.258 3.723 3.960 0.036 0.000 0.257 388 G C -0.123 174.739 174.900 -0.063 0.000 0.983 388 G CA 0.480 45.243 45.100 -0.562 0.000 0.676 388 G HN 0.288 nan 8.290 nan 0.000 0.528 389 F N 1.022 120.708 119.950 -0.441 0.000 2.425 389 F HA 0.505 5.054 4.527 0.036 0.000 0.331 389 F C 0.962 176.660 175.800 -0.169 0.000 1.085 389 F CA -1.765 55.981 58.000 -0.422 0.000 1.028 389 F CB 0.999 39.350 39.000 -1.082 0.000 1.177 389 F HN 0.089 nan 8.300 nan 0.000 0.487 390 E N 1.348 121.576 120.200 0.047 0.000 2.414 390 E HA -0.008 4.364 4.350 0.036 0.000 0.263 390 E C -0.292 176.424 176.600 0.193 0.000 1.000 390 E CA -0.222 56.240 56.400 0.104 0.000 0.914 390 E CB 0.596 30.326 29.700 0.049 0.000 0.948 390 E HN 0.249 nan 8.360 nan 0.000 0.444 391 K N 3.004 123.477 120.400 0.122 0.000 2.489 391 K HA -0.065 4.277 4.320 0.036 0.000 0.278 391 K C -0.462 176.067 176.600 -0.118 0.000 1.000 391 K CA 0.571 56.866 56.287 0.013 0.000 1.012 391 K CB 0.502 32.968 32.500 -0.056 0.000 0.903 391 K HN 0.260 nan 8.250 nan 0.000 0.485 392 Q N 2.537 122.096 119.800 -0.402 0.000 2.416 392 Q HA 0.195 4.556 4.340 0.036 0.000 0.279 392 Q C -0.099 175.442 176.000 -0.765 0.000 1.101 392 Q CA -0.706 54.754 55.803 -0.573 0.000 0.830 392 Q CB 1.480 29.777 28.738 -0.735 0.000 1.402 392 Q HN 0.624 nan 8.270 nan 0.000 0.445 393 D N 0.503 120.598 120.400 -0.508 0.000 2.264 393 D HA -0.116 4.545 4.640 0.036 0.000 0.208 393 D C 1.585 177.690 176.300 -0.324 0.000 0.966 393 D CA 0.983 54.778 54.000 -0.342 0.000 0.864 393 D CB 0.140 40.858 40.800 -0.137 0.000 0.933 393 D HN 0.634 nan 8.370 nan 0.000 0.499 394 W N 0.630 121.846 121.300 -0.140 0.000 2.800 394 W HA 0.320 4.999 4.660 0.033 0.000 0.249 394 W C 0.691 177.099 176.519 -0.185 0.000 1.294 394 W CA 0.464 57.722 57.345 -0.146 0.000 1.402 394 W CB -0.163 29.214 29.460 -0.139 0.000 1.126 394 W HN -0.013 nan 8.180 nan 0.000 0.652 395 G N 0.504 109.037 108.800 -0.445 0.000 2.470 395 G HA2 0.169 4.151 3.960 0.036 0.000 0.145 395 G HA3 0.169 4.151 3.960 0.036 0.000 0.145 395 G C -2.033 172.340 174.900 -0.878 0.000 1.223 395 G CA -0.916 43.919 45.100 -0.442 0.000 1.058 395 G HN 0.099 nan 8.290 nan 0.000 0.469 396 Y N -0.306 119.973 120.300 -0.035 0.000 2.499 396 Y HA 0.725 5.296 4.550 0.034 0.000 0.347 396 Y C -0.648 175.263 175.900 0.019 0.000 0.987 396 Y CA -0.844 57.223 58.100 -0.056 0.000 1.044 396 Y CB 1.848 40.353 38.460 0.075 0.000 1.245 396 Y HN 0.529 nan 8.280 nan 0.000 0.461 397 Y N 0.822 121.290 120.300 0.279 0.000 2.310 397 Y HA 0.528 5.101 4.550 0.039 0.000 0.326 397 Y C 0.654 176.670 175.900 0.193 0.000 1.151 397 Y CA -0.625 57.600 58.100 0.209 0.000 1.195 397 Y CB 1.527 40.000 38.460 0.023 0.000 1.210 397 Y HN 0.596 nan 8.280 nan 0.000 0.483 398 T N 0.560 115.319 114.554 0.341 0.000 2.916 398 T HA 0.630 5.002 4.350 0.036 0.000 0.292 398 T C -1.021 173.831 174.700 0.254 0.000 1.055 398 T CA -1.273 60.994 62.100 0.279 0.000 1.009 398 T CB 2.118 71.138 68.868 0.255 0.000 1.118 398 T HN 0.684 nan 8.240 nan 0.000 0.497 399 R N 0.627 121.239 120.500 0.187 0.000 2.439 399 R HA 0.616 4.978 4.340 0.036 0.000 0.310 399 R C 0.521 176.937 176.300 0.193 0.000 0.955 399 R CA -0.543 55.620 56.100 0.106 0.000 0.853 399 R CB 1.094 31.399 30.300 0.007 0.000 1.171 399 R HN 1.007 nan 8.270 nan 0.000 0.449 400 G N 1.857 110.799 108.800 0.236 0.000 2.621 400 G HA2 0.055 4.037 3.960 0.036 0.000 0.271 400 G HA3 0.055 4.037 3.960 0.036 0.000 0.271 400 G C 0.117 175.101 174.900 0.140 0.000 1.236 400 G CA -0.496 44.779 45.100 0.292 0.000 0.958 400 G HN 0.687 nan 8.290 nan 0.000 0.512 401 K N -0.734 119.743 120.400 0.129 0.000 2.217 401 K HA -0.036 4.306 4.320 0.036 0.000 0.202 401 K C 0.779 177.416 176.600 0.061 0.000 1.051 401 K CA 0.866 57.205 56.287 0.087 0.000 0.952 401 K CB 0.029 32.577 32.500 0.081 0.000 0.736 401 K HN 0.426 nan 8.250 nan 0.000 0.453 402 N N 1.445 120.178 118.700 0.054 0.000 2.671 402 N HA 0.023 4.785 4.740 0.036 0.000 0.303 402 N C -1.186 174.324 175.510 -0.001 0.000 1.351 402 N CA -0.144 52.923 53.050 0.027 0.000 0.991 402 N CB 0.821 39.325 38.487 0.028 0.000 1.307 402 N HN -0.020 nan 8.380 nan 0.000 0.512 403 D N 0.373 120.771 120.400 -0.004 0.000 2.955 403 D HA -0.179 4.483 4.640 0.036 0.000 0.226 403 D C -0.475 175.762 176.300 -0.105 0.000 1.178 403 D CA 1.266 55.245 54.000 -0.035 0.000 0.808 403 D CB -0.863 39.928 40.800 -0.016 0.000 1.099 403 D HN 0.498 nan 8.370 nan 0.000 0.421 404 E N -0.650 119.454 120.200 -0.159 0.000 2.415 404 E HA 0.319 4.690 4.350 0.036 0.000 0.262 404 E C 0.207 176.521 176.600 -0.478 0.000 1.038 404 E CA -0.048 56.126 56.400 -0.377 0.000 0.921 404 E CB 0.950 30.299 29.700 -0.585 0.000 0.950 404 E HN -0.042 nan 8.360 nan 0.000 0.438 405 V N 3.579 123.177 119.914 -0.528 0.000 2.407 405 V HA 0.253 4.395 4.120 0.036 0.000 0.291 405 V C -1.248 174.622 176.094 -0.372 0.000 1.018 405 V CA -0.773 61.282 62.300 -0.408 0.000 0.842 405 V CB 0.314 31.896 31.823 -0.402 0.000 0.996 405 V HN 0.547 nan 8.190 nan 0.000 0.426 406 Y N 4.397 124.708 120.300 0.020 0.000 2.330 406 Y HA 0.612 5.183 4.550 0.036 0.000 0.336 406 Y C 0.426 176.360 175.900 0.057 0.000 1.036 406 Y CA -0.827 57.292 58.100 0.031 0.000 1.125 406 Y CB 1.489 39.975 38.460 0.043 0.000 1.194 406 Y HN 0.494 nan 8.280 nan 0.000 0.469 407 M N 4.239 123.897 119.600 0.097 0.000 2.084 407 M HA 0.381 4.883 4.480 0.036 0.000 0.351 407 M C -1.067 175.214 176.300 -0.032 0.000 1.240 407 M CA -0.585 54.684 55.300 -0.051 0.000 1.083 407 M CB 0.627 32.949 32.600 -0.464 0.000 1.593 407 M HN 0.299 nan 8.290 nan 0.000 0.463 408 V N 4.930 124.932 119.914 0.145 0.000 2.318 408 V HA 0.283 4.425 4.120 0.036 0.000 0.271 408 V C -0.020 176.097 176.094 0.038 0.000 1.030 408 V CA -0.834 61.502 62.300 0.061 0.000 0.844 408 V CB 0.985 32.983 31.823 0.291 0.000 1.015 408 V HN 0.583 nan 8.190 nan 0.000 0.460 409 V N 5.835 125.482 119.914 -0.445 0.000 2.368 409 V HA 0.330 4.472 4.120 0.036 0.000 0.266 409 V C 0.345 176.103 176.094 -0.559 0.000 1.045 409 V CA 0.162 62.174 62.300 -0.481 0.000 0.899 409 V CB 0.613 31.782 31.823 -1.090 0.000 1.006 409 V HN 0.799 nan 8.190 nan 0.000 0.470 410 F N 1.686 121.589 119.950 -0.077 0.000 2.694 410 F HA 0.319 4.867 4.527 0.034 0.000 0.292 410 F C 1.024 176.799 175.800 -0.043 0.000 1.121 410 F CA -0.031 57.936 58.000 -0.054 0.000 1.352 410 F CB 0.579 39.562 39.000 -0.028 0.000 1.107 410 F HN 0.434 nan 8.300 nan 0.000 0.597 411 N N 1.133 119.902 118.700 0.115 0.000 2.576 411 N HA 0.134 4.896 4.740 0.036 0.000 0.269 411 N C -1.037 174.496 175.510 0.039 0.000 1.058 411 N CA -0.306 52.783 53.050 0.065 0.000 0.860 411 N CB 1.503 40.021 38.487 0.053 0.000 1.249 411 N HN -0.003 nan 8.380 nan 0.000 0.525 412 Q N 3.126 122.913 119.800 -0.021 0.000 2.296 412 Q HA 0.265 4.626 4.340 0.036 0.000 0.263 412 Q C -2.265 173.651 176.000 -0.141 0.000 1.026 412 Q CA -1.057 54.716 55.803 -0.051 0.000 0.912 412 Q CB 0.629 29.326 28.738 -0.070 0.000 1.198 412 Q HN 0.330 nan 8.270 nan 0.000 0.407 413 P HA 0.017 nan 4.420 nan 0.000 0.281 413 P C -0.493 176.762 177.300 -0.075 0.000 1.252 413 P CA -0.088 62.992 63.100 -0.034 0.000 0.778 413 P CB 0.606 32.342 31.700 0.059 0.000 0.895 414 Y N 1.244 121.574 120.300 0.050 0.000 2.315 414 Y HA -0.215 4.349 4.550 0.023 0.000 0.288 414 Y C 2.715 178.635 175.900 0.033 0.000 1.154 414 Y CA 2.020 60.142 58.100 0.037 0.000 1.229 414 Y CB -0.935 37.544 38.460 0.032 0.000 0.980 414 Y HN 0.414 nan 8.280 nan 0.000 0.540 415 S N -0.202 115.600 115.700 0.168 0.000 2.500 415 S HA -0.217 4.274 4.470 0.036 0.000 0.239 415 S C 0.869 175.514 174.600 0.074 0.000 0.989 415 S CA 1.051 59.316 58.200 0.109 0.000 0.951 415 S CB -0.546 62.710 63.200 0.094 0.000 0.759 415 S HN 0.622 nan 8.310 nan 0.000 0.523 416 E N -0.797 119.438 120.200 0.057 0.000 3.170 416 E HA -0.212 4.160 4.350 0.036 0.000 0.284 416 E C -0.245 176.365 176.600 0.016 0.000 0.967 416 E CA 0.716 57.132 56.400 0.027 0.000 0.919 416 E CB -1.315 28.403 29.700 0.029 0.000 1.469 416 E HN 0.648 nan 8.360 nan 0.000 0.444 417 R N 0.098 120.614 120.500 0.027 0.000 2.575 417 R HA 0.552 4.913 4.340 0.036 0.000 0.293 417 R C -0.815 175.493 176.300 0.014 0.000 0.983 417 R CA -0.607 55.505 56.100 0.022 0.000 0.887 417 R CB 1.402 31.731 30.300 0.049 0.000 1.184 417 R HN -0.066 nan 8.270 nan 0.000 0.445 418 L N 4.648 125.834 121.223 -0.060 0.000 2.262 418 L HA 0.468 4.829 4.340 0.036 0.000 0.288 418 L C -0.187 176.714 176.870 0.052 0.000 1.035 418 L CA -0.500 54.232 54.840 -0.179 0.000 0.820 418 L CB 1.020 42.684 42.059 -0.659 0.000 1.204 418 L HN 0.475 nan 8.230 nan 0.000 0.424 419 I N 3.964 124.721 120.570 0.310 0.000 2.533 419 I HA 0.096 4.288 4.170 0.036 0.000 0.284 419 I C -0.201 176.234 176.117 0.529 0.000 1.109 419 I CA -0.018 61.496 61.300 0.356 0.000 1.412 419 I CB 0.902 39.079 38.000 0.296 0.000 1.396 419 I HN 0.246 nan 8.210 nan 0.000 0.543 420 V N 7.267 127.447 119.914 0.443 0.000 2.349 420 V HA 0.231 4.373 4.120 0.036 0.000 0.284 420 V C -0.007 176.343 176.094 0.427 0.000 1.014 420 V CA -0.809 61.827 62.300 0.559 0.000 0.826 420 V CB 1.488 33.633 31.823 0.536 0.000 1.009 420 V HN 0.631 nan 8.190 nan 0.000 0.431 421 K N 3.898 124.494 120.400 0.327 0.000 2.253 421 K HA 0.528 4.870 4.320 0.036 0.000 0.277 421 K C 0.261 176.844 176.600 -0.027 0.000 1.053 421 K CA -0.287 56.079 56.287 0.133 0.000 0.892 421 K CB 0.992 33.538 32.500 0.077 0.000 1.102 421 K HN 0.785 nan 8.250 nan 0.000 0.469 422 T N 2.376 116.874 114.554 -0.094 0.000 2.922 422 T HA 0.424 4.796 4.350 0.036 0.000 0.285 422 T C -2.392 172.061 174.700 -0.412 0.000 1.005 422 T CA -2.007 59.843 62.100 -0.416 0.000 1.061 422 T CB 1.166 69.966 68.868 -0.114 0.000 1.007 422 T HN 0.371 nan 8.240 nan 0.000 0.502 423 P HA 0.312 nan 4.420 nan 0.000 0.272 423 P C -0.127 177.059 177.300 -0.190 0.000 1.230 423 P CA -0.376 62.527 63.100 -0.329 0.000 0.788 423 P CB -0.047 31.455 31.700 -0.331 0.000 0.949 424 K N 1.148 121.477 120.400 -0.119 0.000 2.404 424 K HA 0.305 4.647 4.320 0.036 0.000 0.271 424 K C 1.174 177.739 176.600 -0.059 0.000 1.130 424 K CA 0.524 56.767 56.287 -0.073 0.000 1.181 424 K CB -1.909 30.560 32.500 -0.051 0.000 0.840 424 K HN 1.007 nan 8.250 nan 0.000 0.483 425 G N 0.966 109.740 108.800 -0.043 0.000 2.131 425 G HA2 -0.120 3.862 3.960 0.036 0.000 0.223 425 G HA3 -0.120 3.862 3.960 0.036 0.000 0.223 425 G C -0.072 174.822 174.900 -0.010 0.000 0.990 425 G CA 0.027 45.115 45.100 -0.020 0.000 0.671 425 G HN 0.720 nan 8.290 nan 0.000 0.521 426 I N 1.566 122.125 120.570 -0.019 0.000 2.569 426 I HA 0.608 4.800 4.170 0.036 0.000 0.296 426 I C 0.667 176.831 176.117 0.078 0.000 1.028 426 I CA -0.068 61.237 61.300 0.010 0.000 1.082 426 I CB 1.788 39.761 38.000 -0.045 0.000 1.264 426 I HN 0.313 nan 8.210 nan 0.000 0.429 427 T N 2.412 117.024 114.554 0.097 0.000 2.924 427 T HA 0.728 5.099 4.350 0.036 0.000 0.291 427 T C -0.561 174.136 174.700 -0.006 0.000 1.045 427 T CA -0.718 61.467 62.100 0.142 0.000 1.015 427 T CB 2.139 71.085 68.868 0.130 0.000 1.103 427 T HN 0.163 nan 8.240 nan 0.000 0.496 428 V N 2.449 122.201 119.914 -0.270 0.000 2.370 428 V HA 0.344 4.486 4.120 0.036 0.000 0.279 428 V C 0.743 176.693 176.094 -0.241 0.000 1.029 428 V CA -0.376 61.709 62.300 -0.359 0.000 0.870 428 V CB 0.993 32.388 31.823 -0.712 0.000 0.984 428 V HN 1.062 nan 8.190 nan 0.000 0.451 429 E N 3.113 123.237 120.200 -0.126 0.000 2.290 429 E HA 0.222 4.594 4.350 0.036 0.000 0.197 429 E C 0.404 176.964 176.600 -0.067 0.000 0.948 429 E CA 0.170 56.527 56.400 -0.073 0.000 0.895 429 E CB 1.076 30.752 29.700 -0.041 0.000 0.865 429 E HN 0.532 nan 8.360 nan 0.000 0.486 430 K N -0.161 120.193 120.400 -0.076 0.000 2.556 430 K HA 0.647 4.988 4.320 0.036 0.000 0.274 430 K C -1.991 174.567 176.600 -0.070 0.000 0.966 430 K CA -0.568 55.682 56.287 -0.061 0.000 0.865 430 K CB 2.434 34.909 32.500 -0.043 0.000 1.444 430 K HN 0.021 nan 8.250 nan 0.000 0.433 431 A N 0.969 123.755 122.820 -0.056 0.000 2.475 431 A HA 0.769 5.111 4.320 0.036 0.000 0.301 431 A C -1.438 176.126 177.584 -0.033 0.000 1.059 431 A CA -0.545 51.461 52.037 -0.052 0.000 0.710 431 A CB 2.064 21.028 19.000 -0.061 0.000 1.288 431 A HN 0.496 nan 8.150 nan 0.000 0.408 432 T N 1.764 116.307 114.554 -0.019 0.000 3.071 432 T HA 0.369 4.741 4.350 0.036 0.000 0.311 432 T C -1.044 173.664 174.700 0.013 0.000 1.042 432 T CA -0.397 61.700 62.100 -0.006 0.000 1.028 432 T CB 1.143 70.012 68.868 0.001 0.000 1.068 432 T HN 0.709 nan 8.240 nan 0.000 0.451 433 L N 4.486 125.708 121.223 -0.002 0.000 2.530 433 L HA 0.244 4.605 4.340 0.036 0.000 0.273 433 L C 1.282 178.171 176.870 0.032 0.000 1.141 433 L CA -0.055 54.789 54.840 0.008 0.000 0.905 433 L CB -0.115 41.915 42.059 -0.048 0.000 1.202 433 L HN 0.734 nan 8.230 nan 0.000 0.473 434 L N 3.926 125.201 121.223 0.087 0.000 2.021 434 L HA -0.233 4.128 4.340 0.036 0.000 0.215 434 L C 2.337 179.210 176.870 0.006 0.000 1.074 434 L CA 2.601 57.487 54.840 0.077 0.000 0.760 434 L CB -0.520 41.622 42.059 0.139 0.000 0.889 434 L HN 0.948 nan 8.230 nan 0.000 0.433 435 T N -5.721 108.830 114.554 -0.005 0.000 3.023 435 T HA -0.080 4.292 4.350 0.036 0.000 0.266 435 T C 1.461 176.117 174.700 -0.074 0.000 1.093 435 T CA 1.176 63.215 62.100 -0.103 0.000 1.129 435 T CB -0.628 68.144 68.868 -0.160 0.000 0.899 435 T HN 0.545 nan 8.240 nan 0.000 0.491 436 T N -3.452 111.075 114.554 -0.046 0.000 3.004 436 T HA 0.508 4.880 4.350 0.036 0.000 0.266 436 T C 1.921 176.600 174.700 -0.034 0.000 0.986 436 T CA 0.704 62.777 62.100 -0.045 0.000 0.902 436 T CB -0.111 68.727 68.868 -0.049 0.000 1.118 436 T HN 0.789 nan 8.240 nan 0.000 0.522 437 G N 2.516 111.302 108.800 -0.025 0.000 2.220 437 G HA2 -0.342 3.639 3.960 0.036 0.000 0.269 437 G HA3 -0.342 3.639 3.960 0.036 0.000 0.269 437 G C -0.011 174.876 174.900 -0.020 0.000 0.977 437 G CA 0.602 45.691 45.100 -0.018 0.000 0.634 437 G HN 1.124 nan 8.290 nan 0.000 0.539 438 E N 1.048 121.231 120.200 -0.028 0.000 2.413 438 E HA 0.344 4.715 4.350 0.036 0.000 0.263 438 E C -0.353 176.229 176.600 -0.031 0.000 1.015 438 E CA -0.086 56.295 56.400 -0.032 0.000 0.916 438 E CB 0.691 30.365 29.700 -0.043 0.000 0.947 438 E HN 0.191 nan 8.360 nan 0.000 0.440 439 D N 2.345 122.728 120.400 -0.028 0.000 2.341 439 D HA 0.215 4.877 4.640 0.036 0.000 0.245 439 D C -0.676 175.605 176.300 -0.030 0.000 1.106 439 D CA -0.297 53.687 54.000 -0.026 0.000 0.905 439 D CB 0.655 41.442 40.800 -0.021 0.000 1.202 439 D HN 0.339 nan 8.370 nan 0.000 0.426 440 I N 2.548 123.100 120.570 -0.030 0.000 2.466 440 I HA 0.157 4.348 4.170 0.036 0.000 0.289 440 I C 0.090 176.190 176.117 -0.028 0.000 1.026 440 I CA -0.630 60.650 61.300 -0.033 0.000 1.078 440 I CB 1.391 39.367 38.000 -0.039 0.000 1.249 440 I HN 0.288 nan 8.210 nan 0.000 0.429 441 T N 5.397 119.939 114.554 -0.020 0.000 2.888 441 T HA 0.311 4.682 4.350 0.036 0.000 0.301 441 T C 0.264 174.963 174.700 -0.003 0.000 1.001 441 T CA -0.158 61.937 62.100 -0.007 0.000 1.147 441 T CB 0.972 69.841 68.868 0.002 0.000 0.931 441 T HN 0.284 nan 8.240 nan 0.000 0.541 442 V N 4.676 124.593 119.914 0.004 0.000 2.378 442 V HA 0.384 4.525 4.120 0.036 0.000 0.288 442 V C -0.121 176.027 176.094 0.090 0.000 1.016 442 V CA -0.716 61.597 62.300 0.022 0.000 0.840 442 V CB 1.604 33.397 31.823 -0.051 0.000 0.994 442 V HN 0.705 nan 8.190 nan 0.000 0.431 443 V N 4.208 124.206 119.914 0.139 0.000 2.448 443 V HA 0.382 4.523 4.120 0.036 0.000 0.295 443 V C 0.186 176.410 176.094 0.216 0.000 1.025 443 V CA -0.733 61.654 62.300 0.144 0.000 0.859 443 V CB 1.821 33.695 31.823 0.086 0.000 0.988 443 V HN 0.932 nan 8.190 nan 0.000 0.431 444 E N 2.352 122.657 120.200 0.176 0.000 2.360 444 E HA 0.188 4.559 4.350 0.036 0.000 0.269 444 E C 0.774 177.352 176.600 -0.037 0.000 1.022 444 E CA 0.493 56.894 56.400 0.001 0.000 0.887 444 E CB 1.181 30.857 29.700 -0.040 0.000 0.990 444 E HN 0.920 nan 8.360 nan 0.000 0.426 445 T N -0.017 114.479 114.554 -0.098 0.000 3.019 445 T HA 0.138 4.510 4.350 0.036 0.000 0.247 445 T C 0.839 175.499 174.700 -0.067 0.000 0.992 445 T CA 0.324 62.396 62.100 -0.047 0.000 1.036 445 T CB 0.722 69.584 68.868 -0.010 0.000 1.063 445 T HN 0.410 nan 8.240 nan 0.000 0.476 446 T N 0.190 114.674 114.554 -0.117 0.000 2.626 446 T HA 0.435 4.807 4.350 0.036 0.000 0.299 446 T C -1.682 172.927 174.700 -0.152 0.000 1.181 446 T CA -0.930 61.109 62.100 -0.102 0.000 1.053 446 T CB 1.598 70.427 68.868 -0.065 0.000 1.566 446 T HN 0.315 nan 8.240 nan 0.000 0.486 447 R N 1.281 121.714 120.500 -0.112 0.000 2.449 447 R HA 0.193 4.554 4.340 0.036 0.000 0.296 447 R C 0.188 176.406 176.300 -0.137 0.000 1.047 447 R CA 1.195 57.225 56.100 -0.116 0.000 1.018 447 R CB -0.613 29.644 30.300 -0.072 0.000 0.962 447 R HN 0.834 nan 8.270 nan 0.000 0.428 448 N N 1.331 119.925 118.700 -0.176 0.000 2.741 448 N HA -0.260 4.502 4.740 0.036 0.000 0.251 448 N C -1.155 174.254 175.510 -0.168 0.000 1.112 448 N CA 1.352 54.309 53.050 -0.154 0.000 0.750 448 N CB -0.543 37.886 38.487 -0.096 0.000 1.119 448 N HN 0.722 nan 8.380 nan 0.000 0.561 449 E N -0.275 119.743 120.200 -0.304 0.000 2.308 449 E HA 0.489 4.861 4.350 0.036 0.000 0.275 449 E C -1.427 174.944 176.600 -0.381 0.000 0.890 449 E CA -0.678 55.608 56.400 -0.189 0.000 0.754 449 E CB 1.217 30.875 29.700 -0.070 0.000 1.207 449 E HN 0.156 nan 8.360 nan 0.000 0.426 450 Y N 1.196 121.544 120.300 0.079 0.000 2.576 450 Y HA 0.448 5.020 4.550 0.036 0.000 0.346 450 Y C -0.081 175.869 175.900 0.082 0.000 1.018 450 Y CA -1.216 56.928 58.100 0.074 0.000 1.050 450 Y CB 1.727 40.234 38.460 0.079 0.000 1.280 450 Y HN 0.398 nan 8.280 nan 0.000 0.474 451 N N 0.668 119.510 118.700 0.237 0.000 2.419 451 N HA 0.484 5.246 4.740 0.036 0.000 0.277 451 N C -1.442 174.136 175.510 0.113 0.000 1.006 451 N CA -0.413 52.726 53.050 0.148 0.000 0.923 451 N CB 1.889 40.436 38.487 0.099 0.000 1.140 451 N HN 0.312 nan 8.380 nan 0.000 0.488 452 V N 1.807 121.748 119.914 0.046 0.000 2.370 452 V HA 0.323 4.465 4.120 0.036 0.000 0.283 452 V C 0.314 176.382 176.094 -0.044 0.000 1.023 452 V CA -0.735 61.552 62.300 -0.023 0.000 0.857 452 V CB 1.338 33.106 31.823 -0.092 0.000 0.985 452 V HN 0.610 nan 8.190 nan 0.000 0.443 453 S N 3.443 119.127 115.700 -0.027 0.000 2.579 453 S HA 0.307 4.799 4.470 0.036 0.000 0.275 453 S C 0.390 174.965 174.600 -0.042 0.000 1.345 453 S CA -0.534 57.651 58.200 -0.026 0.000 1.031 453 S CB 1.341 64.530 63.200 -0.018 0.000 0.892 453 S HN 0.831 nan 8.310 nan 0.000 0.529 454 V N 0.262 120.156 119.914 -0.033 0.000 3.441 454 V HA 0.421 4.563 4.120 0.036 0.000 0.300 454 V C -2.498 173.546 176.094 -0.082 0.000 1.091 454 V CA -1.628 60.650 62.300 -0.037 0.000 1.099 454 V CB -0.881 30.930 31.823 -0.021 0.000 1.138 454 V HN 0.584 nan 8.190 nan 0.000 0.471 455 P HA 0.391 nan 4.420 nan 0.000 0.278 455 P C 0.305 177.533 177.300 -0.119 0.000 1.266 455 P CA -0.676 62.329 63.100 -0.157 0.000 0.807 455 P CB 0.702 32.250 31.700 -0.253 0.000 1.094 456 K N 0.135 120.481 120.400 -0.090 0.000 2.103 456 K HA -0.073 4.269 4.320 0.036 0.000 0.204 456 K C 0.374 176.936 176.600 -0.064 0.000 1.052 456 K CA 1.406 57.656 56.287 -0.061 0.000 0.945 456 K CB -0.245 32.228 32.500 -0.045 0.000 0.722 456 K HN 0.481 nan 8.250 nan 0.000 0.443 457 K N 1.578 121.928 120.400 -0.082 0.000 2.211 457 K HA 0.142 4.483 4.320 0.036 0.000 0.275 457 K C -0.167 176.358 176.600 -0.126 0.000 1.024 457 K CA -0.668 55.571 56.287 -0.080 0.000 0.887 457 K CB 0.690 33.150 32.500 -0.068 0.000 1.084 457 K HN -0.219 nan 8.250 nan 0.000 0.463 458 N N 4.062 122.700 118.700 -0.102 0.000 2.414 458 N HA 0.008 4.770 4.740 0.036 0.000 0.268 458 N C -1.597 173.829 175.510 -0.139 0.000 1.286 458 N CA -1.505 51.470 53.050 -0.125 0.000 0.896 458 N CB 0.538 38.992 38.487 -0.055 0.000 1.093 458 N HN 0.444 nan 8.380 nan 0.000 0.480 459 P HA -0.049 nan 4.420 nan 0.000 0.220 459 P C 0.602 177.896 177.300 -0.010 0.000 1.144 459 P CA 1.503 64.506 63.100 -0.161 0.000 0.800 459 P CB -0.015 31.500 31.700 -0.308 0.000 0.772 460 G N -0.938 107.871 108.800 0.014 0.000 2.179 460 G HA2 -0.241 3.741 3.960 0.036 0.000 0.260 460 G HA3 -0.241 3.741 3.960 0.036 0.000 0.260 460 G C -0.051 174.907 174.900 0.098 0.000 0.977 460 G CA 0.453 45.584 45.100 0.051 0.000 0.641 460 G HN 0.556 nan 8.290 nan 0.000 0.533 461 E N -1.449 118.839 120.200 0.146 0.000 2.439 461 E HA 0.557 4.928 4.350 0.036 0.000 0.279 461 E C -3.317 173.384 176.600 0.167 0.000 1.077 461 E CA -2.264 54.238 56.400 0.171 0.000 0.849 461 E CB 0.672 30.526 29.700 0.257 0.000 1.408 461 E HN 0.012 nan 8.360 nan 0.000 0.457 462 P HA 0.048 nan 4.420 nan 0.000 0.262 462 P C -1.350 175.842 177.300 -0.180 0.000 1.182 462 P CA 0.578 63.520 63.100 -0.263 0.000 0.761 462 P CB -0.256 31.002 31.700 -0.736 0.000 0.795 463 Y N 0.654 120.678 120.300 -0.461 0.000 2.669 463 Y HA 0.802 5.371 4.550 0.031 0.000 0.335 463 Y C -1.397 174.201 175.900 -0.502 0.000 1.116 463 Y CA -1.557 56.135 58.100 -0.680 0.000 1.081 463 Y CB 0.850 39.141 38.460 -0.281 0.000 1.297 463 Y HN 0.036 nan 8.280 nan 0.000 0.484 464 V N 2.822 122.653 119.914 -0.138 0.000 2.540 464 V HA 0.476 4.618 4.120 0.036 0.000 0.302 464 V C -0.551 175.646 176.094 0.171 0.000 1.035 464 V CA -0.769 61.523 62.300 -0.014 0.000 0.873 464 V CB 1.549 33.395 31.823 0.038 0.000 0.992 464 V HN 0.687 nan 8.190 nan 0.000 0.428 465 I N 3.855 124.479 120.570 0.089 0.000 2.465 465 I HA 0.474 4.665 4.170 0.036 0.000 0.291 465 I C -0.282 175.873 176.117 0.063 0.000 1.014 465 I CA -0.411 60.931 61.300 0.071 0.000 1.093 465 I CB 1.993 39.995 38.000 0.002 0.000 1.267 465 I HN 0.637 nan 8.210 nan 0.000 0.431 466 Q N 6.846 126.683 119.800 0.061 0.000 2.293 466 Q HA 0.626 4.987 4.340 0.036 0.000 0.261 466 Q C -1.757 174.193 176.000 -0.083 0.000 0.960 466 Q CA -0.657 55.149 55.803 0.005 0.000 0.882 466 Q CB 1.604 30.387 28.738 0.074 0.000 1.275 466 Q HN 0.603 nan 8.270 nan 0.000 0.445 467 L N 3.197 124.328 121.223 -0.153 0.000 2.325 467 L HA 0.572 4.934 4.340 0.036 0.000 0.278 467 L C -0.281 176.498 176.870 -0.151 0.000 1.023 467 L CA -0.848 53.913 54.840 -0.131 0.000 0.811 467 L CB 1.721 43.717 42.059 -0.106 0.000 1.249 467 L HN 0.532 nan 8.230 nan 0.000 0.431 468 K N 2.702 123.038 120.400 -0.106 0.000 2.213 468 K HA 0.626 4.968 4.320 0.036 0.000 0.270 468 K C -0.918 175.646 176.600 -0.060 0.000 1.002 468 K CA -0.497 55.739 56.287 -0.085 0.000 0.868 468 K CB 1.777 34.239 32.500 -0.063 0.000 1.093 468 K HN 0.504 nan 8.250 nan 0.000 0.454 469 V N 0.865 120.757 119.914 -0.036 0.000 3.113 469 V HA 0.739 4.881 4.120 0.036 0.000 0.316 469 V C -1.155 174.947 176.094 0.013 0.000 1.125 469 V CA -1.097 61.207 62.300 0.007 0.000 1.026 469 V CB 1.944 33.815 31.823 0.079 0.000 1.080 469 V HN 0.914 nan 8.190 nan 0.000 0.444 470 R N 0.661 121.178 120.500 0.029 0.000 2.548 470 R HA 0.794 5.156 4.340 0.036 0.000 0.280 470 R C -0.608 175.710 176.300 0.030 0.000 1.061 470 R CA 0.172 56.286 56.100 0.023 0.000 0.915 470 R CB 2.008 32.319 30.300 0.019 0.000 1.210 470 R HN 1.329 nan 8.270 nan 0.000 0.442 471 A N 2.322 125.156 122.820 0.024 0.000 2.352 471 A HA 0.920 5.261 4.320 0.036 0.000 0.299 471 A C -0.799 176.795 177.584 0.016 0.000 1.160 471 A CA -0.283 51.766 52.037 0.020 0.000 0.933 471 A CB 1.248 20.259 19.000 0.019 0.000 1.387 471 A HN 0.765 nan 8.150 nan 0.000 0.487 472 A N 0.000 122.828 122.820 0.013 0.000 2.254 472 A HA 0.000 4.342 4.320 0.036 0.000 0.244 472 A CA 0.000 52.044 52.037 0.011 0.000 0.836 472 A CB 0.000 19.005 19.000 0.009 0.000 0.831 472 A HN 0.000 nan 8.150 nan 0.000 0.486