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 2xii_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 0.000 176.603 176.600 0.004 0.000 1.382 35 E CA 0.000 56.405 56.400 0.009 0.000 0.976 35 E CB 0.000 29.705 29.700 0.008 0.000 0.812 36 I N 5.817 126.390 120.570 0.005 0.000 2.371 36 I HA 0.363 4.555 4.170 0.037 0.000 0.290 36 I C -1.794 174.320 176.117 -0.005 0.000 1.028 36 I CA -1.837 59.464 61.300 0.002 0.000 1.345 36 I CB 0.820 38.823 38.000 0.005 0.000 1.407 36 I HN 0.333 nan 8.210 nan 0.000 0.501 37 P HA 0.390 nan 4.420 nan 0.000 0.281 37 P C -1.141 176.139 177.300 -0.034 0.000 1.252 37 P CA -0.170 62.915 63.100 -0.024 0.000 0.778 37 P CB 1.085 32.769 31.700 -0.026 0.000 0.895 38 L N 2.932 124.123 121.223 -0.053 0.000 2.422 38 L HA 0.397 4.759 4.340 0.037 0.000 0.264 38 L C 1.305 178.080 176.870 -0.159 0.000 0.984 38 L CA -0.711 54.086 54.840 -0.072 0.000 0.819 38 L CB 2.403 44.442 42.059 -0.035 0.000 1.330 38 L HN 0.153 nan 8.230 nan 0.000 0.410 39 K N 0.824 121.041 120.400 -0.303 0.000 2.211 39 K HA 0.115 4.457 4.320 0.037 0.000 0.201 39 K C 0.031 176.204 176.600 -0.712 0.000 1.052 39 K CA 1.086 57.003 56.287 -0.616 0.000 0.973 39 K CB 0.298 32.203 32.500 -0.990 0.000 0.766 39 K HN 0.449 nan 8.250 nan 0.000 0.466 40 Y N -0.728 119.577 120.300 0.007 0.000 2.699 40 Y HA 0.405 4.976 4.550 0.036 0.000 0.282 40 Y C 0.691 176.572 175.900 -0.032 0.000 1.058 40 Y CA -0.942 57.153 58.100 -0.008 0.000 1.194 40 Y CB 0.430 38.902 38.460 0.019 0.000 1.193 40 Y HN -0.054 nan 8.280 nan 0.000 0.562 41 G N 0.526 109.346 108.800 0.034 0.000 2.582 41 G HA2 0.531 4.513 3.960 0.037 0.000 0.232 41 G HA3 0.531 4.513 3.960 0.037 0.000 0.232 41 G C -0.090 174.800 174.900 -0.017 0.000 1.458 41 G CA -0.329 44.775 45.100 0.007 0.000 1.062 41 G HN 0.398 nan 8.290 nan 0.000 0.566 42 A N -1.233 121.569 122.820 -0.031 0.000 2.445 42 A HA 0.466 4.808 4.320 0.037 0.000 0.242 42 A C 1.396 178.957 177.584 -0.038 0.000 1.075 42 A CA 0.841 52.849 52.037 -0.048 0.000 0.777 42 A CB 0.247 19.221 19.000 -0.042 0.000 1.013 42 A HN 1.046 nan 8.150 nan 0.000 0.493 43 T N -0.634 113.891 114.554 -0.049 0.000 3.000 43 T HA 0.110 4.482 4.350 0.037 0.000 0.248 43 T C 0.520 175.203 174.700 -0.028 0.000 1.034 43 T CA 0.015 62.092 62.100 -0.040 0.000 1.060 43 T CB -0.133 68.704 68.868 -0.051 0.000 0.983 43 T HN 0.528 nan 8.240 nan 0.000 0.482 44 N N 2.470 121.153 118.700 -0.027 0.000 2.509 44 N HA 0.486 5.248 4.740 0.037 0.000 0.287 44 N C -0.874 174.646 175.510 0.016 0.000 1.121 44 N CA -0.310 52.737 53.050 -0.005 0.000 0.977 44 N CB 1.686 40.171 38.487 -0.003 0.000 1.167 44 N HN 0.333 nan 8.380 nan 0.000 0.476 45 E N 0.526 120.746 120.200 0.032 0.000 2.114 45 E HA 0.515 4.887 4.350 0.037 0.000 0.266 45 E C 0.413 177.058 176.600 0.075 0.000 0.896 45 E CA -0.367 56.064 56.400 0.052 0.000 0.750 45 E CB 0.287 30.014 29.700 0.043 0.000 1.121 45 E HN 0.744 nan 8.360 nan 0.000 0.413 46 G N 3.935 112.800 108.800 0.108 0.000 2.645 46 G HA2 -0.292 3.690 3.960 0.037 0.000 0.246 46 G HA3 -0.292 3.690 3.960 0.037 0.000 0.246 46 G C -0.717 174.265 174.900 0.137 0.000 1.322 46 G CA -0.162 45.022 45.100 0.140 0.000 0.898 46 G HN 0.587 nan 8.290 nan 0.000 0.573 47 K N 0.622 121.109 120.400 0.144 0.000 2.249 47 K HA 0.390 4.732 4.320 0.037 0.000 0.280 47 K C 0.987 177.642 176.600 0.091 0.000 1.033 47 K CA -0.362 56.008 56.287 0.138 0.000 0.946 47 K CB 0.775 33.366 32.500 0.152 0.000 1.005 47 K HN 0.515 nan 8.250 nan 0.000 0.469 48 R N 1.806 122.348 120.500 0.070 0.000 2.623 48 R HA -0.046 4.316 4.340 0.037 0.000 0.271 48 R C 0.548 176.879 176.300 0.052 0.000 1.043 48 R CA 0.337 56.463 56.100 0.044 0.000 1.083 48 R CB 0.438 30.747 30.300 0.016 0.000 0.974 48 R HN 0.529 nan 8.270 nan 0.000 0.436 49 Q N 1.559 121.385 119.800 0.044 0.000 2.118 49 Q HA 0.029 4.391 4.340 0.037 0.000 0.219 49 Q C -0.547 175.475 176.000 0.036 0.000 0.794 49 Q CA 0.040 55.871 55.803 0.047 0.000 1.035 49 Q CB 0.616 29.384 28.738 0.050 0.000 1.177 49 Q HN 0.724 nan 8.270 nan 0.000 0.478 50 D N 0.388 120.804 120.400 0.027 0.000 2.378 50 D HA 0.014 4.676 4.640 0.037 0.000 0.238 50 D C -1.856 174.460 176.300 0.026 0.000 1.180 50 D CA -1.274 52.739 54.000 0.021 0.000 0.895 50 D CB 1.392 42.199 40.800 0.012 0.000 1.192 50 D HN -0.182 nan 8.370 nan 0.000 0.438 51 P HA -0.110 nan 4.420 nan 0.000 0.219 51 P C 1.217 178.535 177.300 0.029 0.000 1.146 51 P CA 1.795 64.910 63.100 0.026 0.000 0.808 51 P CB 0.031 31.742 31.700 0.019 0.000 0.779 52 A N -0.972 121.863 122.820 0.024 0.000 1.873 52 A HA -0.190 4.152 4.320 0.037 0.000 0.215 52 A C 2.232 179.846 177.584 0.050 0.000 1.186 52 A CA 1.962 54.016 52.037 0.028 0.000 0.616 52 A CB -1.356 17.650 19.000 0.011 0.000 0.823 52 A HN 0.104 nan 8.150 nan 0.000 0.442 53 M N -0.175 119.446 119.600 0.034 0.000 2.132 53 M HA -0.124 4.378 4.480 0.037 0.000 0.263 53 M C 2.144 178.503 176.300 0.099 0.000 1.065 53 M CA 1.717 57.042 55.300 0.042 0.000 1.122 53 M CB -0.534 32.069 32.600 0.004 0.000 1.365 53 M HN 0.512 nan 8.290 nan 0.000 0.411 54 Q N -0.630 119.214 119.800 0.073 0.000 2.181 54 Q HA -0.251 4.111 4.340 0.037 0.000 0.205 54 Q C 1.991 178.034 176.000 0.071 0.000 0.980 54 Q CA 1.633 57.480 55.803 0.075 0.000 0.862 54 Q CB -0.296 28.476 28.738 0.057 0.000 0.905 54 Q HN 0.363 nan 8.270 nan 0.000 0.429 55 K N 0.783 121.220 120.400 0.063 0.000 2.062 55 K HA -0.127 4.215 4.320 0.037 0.000 0.205 55 K C 1.554 178.164 176.600 0.017 0.000 1.051 55 K CA 0.913 57.221 56.287 0.034 0.000 0.941 55 K CB -0.415 32.099 32.500 0.023 0.000 0.719 55 K HN 0.168 nan 8.250 nan 0.000 0.440 56 F N 1.203 121.087 119.950 -0.110 0.000 2.069 56 F HA -0.190 4.360 4.527 0.037 0.000 0.298 56 F C 2.376 178.053 175.800 -0.205 0.000 1.113 56 F CA 1.926 59.802 58.000 -0.206 0.000 1.214 56 F CB -0.222 38.654 39.000 -0.207 0.000 0.978 56 F HN -0.005 nan 8.300 nan 0.000 0.474 57 R N 0.387 121.018 120.500 0.218 0.000 2.080 57 R HA -0.197 4.165 4.340 0.037 0.000 0.236 57 R C 1.904 178.212 176.300 0.014 0.000 1.137 57 R CA 2.268 58.434 56.100 0.109 0.000 0.943 57 R CB -0.632 29.752 30.300 0.139 0.000 0.846 57 R HN 0.278 nan 8.270 nan 0.000 0.431 58 D N 0.252 120.670 120.400 0.030 0.000 2.178 58 D HA -0.136 4.526 4.640 0.037 0.000 0.201 58 D C 1.522 177.854 176.300 0.052 0.000 0.980 58 D CA 0.819 54.846 54.000 0.045 0.000 0.842 58 D CB -0.456 40.371 40.800 0.045 0.000 0.948 58 D HN 0.248 nan 8.370 nan 0.000 0.472 59 N N 0.620 119.309 118.700 -0.018 0.000 2.094 59 N HA -0.171 4.591 4.740 0.037 0.000 0.191 59 N C 1.139 176.748 175.510 0.165 0.000 1.023 59 N CA 0.840 53.904 53.050 0.023 0.000 0.857 59 N CB 0.063 38.471 38.487 -0.132 0.000 1.013 59 N HN 0.041 nan 8.380 nan 0.000 0.426 60 R N -1.461 119.080 120.500 0.069 0.000 1.760 60 R HA -0.234 4.128 4.340 0.037 0.000 0.091 60 R C 0.278 176.637 176.300 0.098 0.000 0.933 60 R CA 1.248 57.386 56.100 0.063 0.000 1.912 60 R CB -1.781 28.546 30.300 0.045 0.000 0.561 60 R HN 0.373 nan 8.270 nan 0.000 0.695 61 L N 1.130 122.434 121.223 0.134 0.000 2.287 61 L HA 0.679 5.041 4.340 0.037 0.000 0.287 61 L C 0.356 177.061 176.870 -0.276 0.000 1.022 61 L CA 0.313 55.143 54.840 -0.017 0.000 0.814 61 L CB 1.521 43.601 42.059 0.035 0.000 1.217 61 L HN 0.356 nan 8.230 nan 0.000 0.420 62 G N 3.244 111.648 108.800 -0.660 0.000 2.600 62 G HA2 0.822 4.804 3.960 0.037 0.000 0.303 62 G HA3 0.822 4.804 3.960 0.037 0.000 0.303 62 G C -1.673 172.888 174.900 -0.566 0.000 1.253 62 G CA -0.352 43.981 45.100 -1.278 0.000 0.974 62 G HN 0.924 nan 8.290 nan 0.000 0.483 63 A N -0.211 122.325 122.820 -0.474 0.000 2.355 63 A HA 0.797 5.139 4.320 0.037 0.000 0.324 63 A C -1.463 176.090 177.584 -0.051 0.000 1.117 63 A CA -0.673 51.319 52.037 -0.074 0.000 0.785 63 A CB 1.166 20.171 19.000 0.008 0.000 1.254 63 A HN 0.613 nan 8.150 nan 0.000 0.453 64 F N 1.968 121.998 119.950 0.134 0.000 2.443 64 F HA 0.557 5.106 4.527 0.036 0.000 0.335 64 F C -0.415 175.598 175.800 0.354 0.000 1.104 64 F CA -0.875 57.243 58.000 0.196 0.000 1.013 64 F CB 1.333 40.513 39.000 0.299 0.000 1.136 64 F HN 0.283 nan 8.300 nan 0.000 0.470 65 I N 4.888 125.857 120.570 0.664 0.000 2.411 65 I HA 0.181 4.372 4.170 0.037 0.000 0.284 65 I C -0.896 175.504 176.117 0.473 0.000 1.012 65 I CA -0.644 61.001 61.300 0.573 0.000 1.119 65 I CB 1.172 39.503 38.000 0.552 0.000 1.261 65 I HN 0.536 nan 8.210 nan 0.000 0.448 66 H N 5.623 124.935 119.070 0.403 0.000 2.597 66 H HA 0.341 4.919 4.556 0.037 0.000 0.303 66 H C -1.186 174.526 175.328 0.640 0.000 1.057 66 H CA 0.042 56.306 56.048 0.360 0.000 1.261 66 H CB 0.870 30.741 29.762 0.182 0.000 1.397 66 H HN 0.501 nan 8.280 nan 0.000 0.461 67 W N 3.544 125.109 121.300 0.442 0.000 2.968 67 W HA 0.579 5.262 4.660 0.038 0.000 0.337 67 W C -0.492 176.070 176.519 0.072 0.000 1.060 67 W CA -0.680 56.870 57.345 0.342 0.000 1.240 67 W CB 1.601 31.312 29.460 0.419 0.000 1.370 67 W HN 0.720 nan 8.180 nan 0.000 0.459 68 G N 2.605 111.102 108.800 -0.506 0.000 2.570 68 G HA2 0.199 4.181 3.960 0.037 0.000 0.310 68 G HA3 0.199 4.181 3.960 0.037 0.000 0.310 68 G C -0.170 174.192 174.900 -0.897 0.000 1.266 68 G CA -0.622 43.996 45.100 -0.804 0.000 0.825 68 G HN 0.390 nan 8.290 nan 0.000 0.483 69 L N 0.090 120.856 121.223 -0.762 0.000 2.131 69 L HA -0.057 4.305 4.340 0.037 0.000 0.210 69 L C 2.776 179.496 176.870 -0.250 0.000 1.092 69 L CA 1.612 56.107 54.840 -0.575 0.000 0.759 69 L CB -0.737 40.865 42.059 -0.761 0.000 0.903 69 L HN 0.694 nan 8.230 nan 0.000 0.435 70 Y N -0.491 119.959 120.300 0.251 0.000 2.348 70 Y HA -0.194 4.378 4.550 0.036 0.000 0.285 70 Y C 2.440 178.546 175.900 0.343 0.000 1.173 70 Y CA 0.628 58.985 58.100 0.427 0.000 1.263 70 Y CB -1.347 37.385 38.460 0.452 0.000 0.974 70 Y HN 0.067 nan 8.280 nan 0.000 0.547 71 A N 0.978 123.971 122.820 0.288 0.000 2.015 71 A HA -0.036 4.306 4.320 0.037 0.000 0.219 71 A C 2.177 179.902 177.584 0.234 0.000 1.163 71 A CA 1.481 53.752 52.037 0.391 0.000 0.646 71 A CB -0.981 18.252 19.000 0.389 0.000 0.806 71 A HN 0.583 nan 8.150 nan 0.000 0.448 72 I N 0.495 121.135 120.570 0.118 0.000 2.110 72 I HA -0.132 4.060 4.170 0.037 0.000 0.236 72 I C -0.117 176.074 176.117 0.124 0.000 1.068 72 I CA 1.371 62.699 61.300 0.047 0.000 1.333 72 I CB -1.134 36.840 38.000 -0.043 0.000 1.054 72 I HN 0.246 nan 8.210 nan 0.000 0.402 73 P HA -0.065 nan 4.420 nan 0.000 0.221 73 P C 1.066 178.544 177.300 0.296 0.000 1.150 73 P CA 1.598 64.868 63.100 0.283 0.000 0.800 73 P CB -0.101 31.896 31.700 0.495 0.000 0.787 74 G N -0.264 108.748 108.800 0.354 0.000 2.273 74 G HA2 -0.095 3.887 3.960 0.037 0.000 0.280 74 G HA3 -0.095 3.887 3.960 0.037 0.000 0.280 74 G C 0.876 175.777 174.900 0.002 0.000 1.047 74 G CA 0.448 45.745 45.100 0.329 0.000 0.869 74 G HN 0.702 nan 8.290 nan 0.000 0.502 75 G N -1.331 107.537 108.800 0.113 0.000 2.175 75 G HA2 -0.186 3.796 3.960 0.037 0.000 0.244 75 G HA3 -0.186 3.796 3.960 0.037 0.000 0.244 75 G C 0.069 175.121 174.900 0.254 0.000 0.982 75 G CA 1.156 46.269 45.100 0.022 0.000 0.641 75 G HN 1.519 nan 8.290 nan 0.000 0.527 76 E N -0.341 120.041 120.200 0.303 0.000 2.171 76 E HA 0.548 4.920 4.350 0.037 0.000 0.271 76 E C -1.020 175.899 176.600 0.533 0.000 0.916 76 E CA -1.278 55.356 56.400 0.390 0.000 0.774 76 E CB 0.998 30.837 29.700 0.232 0.000 1.128 76 E HN 0.265 nan 8.360 nan 0.000 0.403 77 W N 5.491 127.000 121.300 0.347 0.000 3.042 77 W HA 0.259 4.941 4.660 0.036 0.000 0.337 77 W C -0.799 175.881 176.519 0.267 0.000 1.086 77 W CA -0.540 56.972 57.345 0.279 0.000 1.236 77 W CB 1.025 30.637 29.460 0.253 0.000 1.381 77 W HN 0.829 nan 8.180 nan 0.000 0.472 78 N N 3.462 122.080 118.700 -0.136 0.000 2.714 78 N HA -0.222 4.540 4.740 0.037 0.000 0.253 78 N C 0.814 176.359 175.510 0.059 0.000 1.024 78 N CA 0.997 54.008 53.050 -0.063 0.000 0.726 78 N CB -0.998 37.510 38.487 0.034 0.000 0.908 78 N HN 0.897 nan 8.380 nan 0.000 0.542 79 G N 0.006 108.836 108.800 0.050 0.000 2.168 79 G HA2 -0.380 3.602 3.960 0.037 0.000 0.257 79 G HA3 -0.380 3.602 3.960 0.037 0.000 0.257 79 G C -0.035 174.913 174.900 0.081 0.000 0.997 79 G CA 1.061 46.197 45.100 0.059 0.000 0.708 79 G HN 0.646 nan 8.290 nan 0.000 0.520 80 K N 0.140 120.625 120.400 0.142 0.000 2.323 80 K HA 0.607 4.949 4.320 0.037 0.000 0.259 80 K C -0.024 176.657 176.600 0.134 0.000 0.947 80 K CA -0.857 55.461 56.287 0.050 0.000 0.819 80 K CB 1.759 34.205 32.500 -0.089 0.000 1.109 80 K HN 0.017 nan 8.250 nan 0.000 0.429 81 V N 5.478 125.437 119.914 0.076 0.000 2.432 81 V HA 0.197 4.339 4.120 0.037 0.000 0.271 81 V C -0.660 175.516 176.094 0.136 0.000 1.046 81 V CA -0.394 62.018 62.300 0.186 0.000 0.945 81 V CB 0.014 31.940 31.823 0.171 0.000 0.992 81 V HN 0.635 nan 8.190 nan 0.000 0.471 82 Y N 2.490 122.937 120.300 0.244 0.000 2.323 82 Y HA 0.466 5.038 4.550 0.036 0.000 0.331 82 Y C 1.470 177.514 175.900 0.240 0.000 1.092 82 Y CA 0.024 58.249 58.100 0.208 0.000 1.150 82 Y CB 1.680 40.307 38.460 0.279 0.000 1.200 82 Y HN 0.679 nan 8.280 nan 0.000 0.472 83 G N 1.961 110.850 108.800 0.148 0.000 2.464 83 G HA2 0.036 4.018 3.960 0.037 0.000 0.217 83 G HA3 0.036 4.018 3.960 0.037 0.000 0.217 83 G C 0.875 175.742 174.900 -0.055 0.000 1.138 83 G CA 0.415 45.526 45.100 0.019 0.000 0.793 83 G HN 0.870 nan 8.290 nan 0.000 0.539 84 G N -0.068 108.607 108.800 -0.209 0.000 2.684 84 G HA2 0.467 4.449 3.960 0.037 0.000 0.255 84 G HA3 0.467 4.449 3.960 0.037 0.000 0.255 84 G C 0.440 175.549 174.900 0.347 0.000 1.219 84 G CA 0.133 45.066 45.100 -0.277 0.000 0.901 84 G HN 0.602 nan 8.290 nan 0.000 0.548 85 A N -0.357 122.781 122.820 0.530 0.000 2.546 85 A HA 0.468 4.810 4.320 0.037 0.000 0.243 85 A C 1.781 179.779 177.584 0.691 0.000 1.063 85 A CA 0.727 53.090 52.037 0.544 0.000 0.757 85 A CB 0.099 19.409 19.000 0.518 0.000 0.991 85 A HN 1.707 nan 8.150 nan 0.000 0.503 86 A N 2.156 125.295 122.820 0.531 0.000 1.972 86 A HA -0.127 4.215 4.320 0.037 0.000 0.219 86 A C 1.875 179.637 177.584 0.298 0.000 1.169 86 A CA 1.666 53.980 52.037 0.460 0.000 0.635 86 A CB -0.329 18.918 19.000 0.411 0.000 0.810 86 A HN 0.950 nan 8.150 nan 0.000 0.446 87 E N -1.355 118.882 120.200 0.061 0.000 2.418 87 E HA -0.184 4.187 4.350 0.037 0.000 0.197 87 E C 0.717 177.230 176.600 -0.145 0.000 1.026 87 E CA 0.564 56.682 56.400 -0.471 0.000 0.862 87 E CB -0.431 28.556 29.700 -1.188 0.000 0.799 87 E HN 0.805 nan 8.360 nan 0.000 0.518 88 W N 0.760 121.995 121.300 -0.109 0.000 3.223 88 W HA 0.267 4.949 4.660 0.036 0.000 0.389 88 W C 1.450 177.424 176.519 -0.908 0.000 1.118 88 W CA -0.593 56.520 57.345 -0.387 0.000 1.902 88 W CB 0.126 29.223 29.460 -0.604 0.000 1.094 88 W HN 0.075 nan 8.180 nan 0.000 0.666 89 L N 1.494 122.520 121.223 -0.329 0.000 2.083 89 L HA -0.149 4.213 4.340 0.037 0.000 0.209 89 L C 2.491 178.902 176.870 -0.764 0.000 1.083 89 L CA 1.930 56.565 54.840 -0.342 0.000 0.752 89 L CB -0.674 41.430 42.059 0.075 0.000 0.899 89 L HN 0.014 nan 8.230 nan 0.000 0.433 90 K N -1.259 118.383 120.400 -1.264 0.000 2.089 90 K HA -0.252 4.090 4.320 0.037 0.000 0.210 90 K C 2.310 178.349 176.600 -0.935 0.000 1.048 90 K CA 1.881 57.339 56.287 -1.382 0.000 0.926 90 K CB -0.312 31.189 32.500 -1.664 0.000 0.714 90 K HN 0.441 nan 8.250 nan 0.000 0.448 91 S N -0.491 114.652 115.700 -0.929 0.000 2.362 91 S HA -0.083 4.408 4.470 0.037 0.000 0.221 91 S C 1.683 176.072 174.600 -0.351 0.000 1.032 91 S CA 0.910 58.688 58.200 -0.703 0.000 0.973 91 S CB -0.376 62.423 63.200 -0.667 0.000 0.849 91 S HN 0.563 nan 8.310 nan 0.000 0.465 92 W N 1.393 122.556 121.300 -0.229 0.000 2.355 92 W HA 0.095 4.777 4.660 0.036 0.000 0.309 92 W C 2.537 178.825 176.519 -0.385 0.000 1.206 92 W CA 0.296 57.505 57.345 -0.227 0.000 1.284 92 W CB -0.357 28.966 29.460 -0.230 0.000 1.145 92 W HN 0.344 nan 8.180 nan 0.000 0.502 93 A N 0.087 122.629 122.820 -0.464 0.000 2.278 93 A HA 0.089 4.431 4.320 0.037 0.000 0.212 93 A C 0.833 178.310 177.584 -0.179 0.000 1.213 93 A CA 0.178 52.010 52.037 -0.342 0.000 0.840 93 A CB -0.404 18.323 19.000 -0.456 0.000 0.866 93 A HN 0.110 nan 8.150 nan 0.000 0.489 94 K N -0.381 119.886 120.400 -0.222 0.000 3.451 94 K HA -0.128 4.214 4.320 0.037 0.000 0.273 94 K C -0.531 175.957 176.600 -0.187 0.000 0.944 94 K CA 0.659 56.835 56.287 -0.185 0.000 0.734 94 K CB -2.343 30.124 32.500 -0.056 0.000 1.437 94 K HN 0.287 nan 8.250 nan 0.000 0.454 95 V N 1.612 121.327 119.914 -0.332 0.000 2.432 95 V HA 0.187 4.329 4.120 0.037 0.000 0.275 95 V C -1.607 174.388 176.094 -0.165 0.000 1.043 95 V CA -1.608 60.549 62.300 -0.238 0.000 0.925 95 V CB 1.221 32.797 31.823 -0.410 0.000 0.985 95 V HN 0.173 nan 8.190 nan 0.000 0.466 96 P HA 0.138 nan 4.420 nan 0.000 0.269 96 P C 0.704 178.007 177.300 0.006 0.000 1.215 96 P CA 0.058 63.142 63.100 -0.028 0.000 0.780 96 P CB 0.777 32.492 31.700 0.025 0.000 0.898 97 A N 3.429 126.241 122.820 -0.015 0.000 1.873 97 A HA -0.268 4.074 4.320 0.037 0.000 0.218 97 A C 1.739 179.341 177.584 0.029 0.000 1.193 97 A CA 2.456 54.496 52.037 0.005 0.000 0.629 97 A CB -1.624 17.364 19.000 -0.018 0.000 0.826 97 A HN 0.669 nan 8.150 nan 0.000 0.447 98 D N -0.470 119.951 120.400 0.036 0.000 2.182 98 D HA -0.218 4.444 4.640 0.037 0.000 0.201 98 D C 1.695 178.040 176.300 0.076 0.000 0.986 98 D CA 1.597 55.630 54.000 0.055 0.000 0.847 98 D CB -0.649 40.195 40.800 0.073 0.000 0.942 98 D HN 0.719 nan 8.370 nan 0.000 0.467 99 E N -0.901 119.365 120.200 0.111 0.000 2.170 99 E HA -0.097 4.275 4.350 0.037 0.000 0.191 99 E C 1.759 178.482 176.600 0.205 0.000 0.981 99 E CA 0.213 56.712 56.400 0.165 0.000 0.830 99 E CB -0.254 29.579 29.700 0.222 0.000 0.775 99 E HN 0.477 nan 8.360 nan 0.000 0.470 100 W N 1.247 122.527 121.300 -0.033 0.000 2.355 100 W HA -0.166 4.515 4.660 0.036 0.000 0.309 100 W C 1.470 177.940 176.519 -0.081 0.000 1.206 100 W CA 0.911 58.195 57.345 -0.101 0.000 1.284 100 W CB -0.145 29.197 29.460 -0.197 0.000 1.145 100 W HN 0.078 nan 8.180 nan 0.000 0.502 101 L N 0.968 122.168 121.223 -0.038 0.000 2.456 101 L HA -0.158 4.204 4.340 0.037 0.000 0.224 101 L C 2.293 179.074 176.870 -0.147 0.000 1.148 101 L CA 0.910 55.642 54.840 -0.180 0.000 0.825 101 L CB -0.629 41.258 42.059 -0.287 0.000 0.937 101 L HN -0.116 nan 8.230 nan 0.000 0.450 102 K N 0.224 120.574 120.400 -0.084 0.000 2.362 102 K HA -0.087 4.255 4.320 0.037 0.000 0.200 102 K C 1.961 178.485 176.600 -0.128 0.000 1.046 102 K CA 0.744 56.998 56.287 -0.056 0.000 0.952 102 K CB -0.087 32.414 32.500 0.002 0.000 0.753 102 K HN 0.322 nan 8.250 nan 0.000 0.466 103 L N 0.580 121.654 121.223 -0.249 0.000 2.189 103 L HA -0.232 4.130 4.340 0.037 0.000 0.214 103 L C 2.270 178.971 176.870 -0.282 0.000 1.097 103 L CA 1.080 55.732 54.840 -0.312 0.000 0.764 103 L CB -0.454 41.260 42.059 -0.576 0.000 0.900 103 L HN 0.295 nan 8.230 nan 0.000 0.436 104 M N -0.583 118.830 119.600 -0.312 0.000 2.260 104 M HA -0.246 4.256 4.480 0.037 0.000 0.261 104 M C 1.348 177.611 176.300 -0.061 0.000 1.066 104 M CA 1.500 56.651 55.300 -0.247 0.000 1.082 104 M CB -0.417 32.084 32.600 -0.165 0.000 1.388 104 M HN 0.203 nan 8.290 nan 0.000 0.419 105 D N -0.128 120.241 120.400 -0.053 0.000 2.348 105 D HA -0.099 4.563 4.640 0.037 0.000 0.216 105 D C 1.374 177.666 176.300 -0.014 0.000 0.970 105 D CA 0.963 54.954 54.000 -0.014 0.000 0.889 105 D CB -0.096 40.693 40.800 -0.019 0.000 0.912 105 D HN 0.529 nan 8.370 nan 0.000 0.524 106 Q N -0.965 118.815 119.800 -0.033 0.000 2.247 106 Q HA 0.040 4.402 4.340 0.037 0.000 0.211 106 Q C 0.170 176.147 176.000 -0.039 0.000 0.861 106 Q CA -0.380 55.396 55.803 -0.045 0.000 0.949 106 Q CB 0.778 29.472 28.738 -0.074 0.000 1.115 106 Q HN 0.315 nan 8.270 nan 0.000 0.507 107 W N 2.262 123.439 121.300 -0.206 0.000 2.497 107 W HA 0.222 4.904 4.660 0.036 0.000 0.354 107 W C -0.648 175.783 176.519 -0.146 0.000 1.111 107 W CA 0.218 57.415 57.345 -0.246 0.000 1.510 107 W CB 0.213 29.487 29.460 -0.311 0.000 1.466 107 W HN 0.026 nan 8.180 nan 0.000 0.409 108 N N 7.312 125.694 118.700 -0.530 0.000 2.732 108 N HA 0.175 4.937 4.740 0.037 0.000 0.235 108 N C -2.811 172.373 175.510 -0.543 0.000 1.466 108 N CA -1.194 51.639 53.050 -0.362 0.000 0.751 108 N CB 1.005 39.434 38.487 -0.097 0.000 1.317 108 N HN 0.041 nan 8.380 nan 0.000 0.525 109 P HA 0.146 nan 4.420 nan 0.000 0.238 109 P C 0.861 177.919 177.300 -0.403 0.000 1.794 109 P CA -0.148 62.532 63.100 -0.700 0.000 1.088 109 P CB -0.026 31.214 31.700 -0.767 0.000 1.923 110 T N -0.524 113.940 114.554 -0.151 0.000 2.915 110 T HA -0.101 4.271 4.350 0.037 0.000 0.269 110 T C 1.352 176.101 174.700 0.082 0.000 1.071 110 T CA 0.937 63.069 62.100 0.053 0.000 1.132 110 T CB -0.424 68.469 68.868 0.042 0.000 0.878 110 T HN 0.201 nan 8.240 nan 0.000 0.479 111 K N 0.200 120.625 120.400 0.042 0.000 2.487 111 K HA 0.194 4.536 4.320 0.037 0.000 0.192 111 K C 0.169 176.845 176.600 0.125 0.000 1.027 111 K CA -0.363 55.964 56.287 0.067 0.000 1.054 111 K CB -0.159 32.363 32.500 0.036 0.000 0.824 111 K HN 0.443 nan 8.250 nan 0.000 0.510 112 F N 2.879 122.820 119.950 -0.015 0.000 2.578 112 F HA -0.032 4.517 4.527 0.036 0.000 0.381 112 F C -0.083 175.696 175.800 -0.035 0.000 1.069 112 F CA -0.129 57.841 58.000 -0.048 0.000 1.231 112 F CB 0.387 39.312 39.000 -0.126 0.000 1.086 112 F HN -0.081 nan 8.300 nan 0.000 0.564 113 D N 4.983 124.895 120.400 -0.813 0.000 2.616 113 D HA 0.338 5.000 4.640 0.037 0.000 0.238 113 D C 0.290 175.993 176.300 -0.996 0.000 1.354 113 D CA -0.037 53.526 54.000 -0.729 0.000 0.970 113 D CB 1.636 42.284 40.800 -0.252 0.000 1.369 113 D HN 0.627 nan 8.370 nan 0.000 0.585 114 A N 4.340 126.447 122.820 -1.187 0.000 1.972 114 A HA -0.161 4.181 4.320 0.037 0.000 0.219 114 A C 1.837 179.177 177.584 -0.407 0.000 1.169 114 A CA 1.278 52.794 52.037 -0.869 0.000 0.635 114 A CB -0.197 18.494 19.000 -0.515 0.000 0.810 114 A HN 0.605 nan 8.150 nan 0.000 0.446 115 K N -0.184 120.048 120.400 -0.281 0.000 2.147 115 K HA -0.119 4.223 4.320 0.037 0.000 0.205 115 K C 1.965 178.514 176.600 -0.085 0.000 1.049 115 K CA 1.538 57.735 56.287 -0.151 0.000 0.936 115 K CB -0.126 32.310 32.500 -0.107 0.000 0.722 115 K HN 0.438 nan 8.250 nan 0.000 0.446 116 K N -0.477 119.888 120.400 -0.058 0.000 2.103 116 K HA -0.118 4.224 4.320 0.037 0.000 0.204 116 K C 1.842 178.521 176.600 0.131 0.000 1.052 116 K CA 1.071 57.380 56.287 0.036 0.000 0.945 116 K CB -0.039 32.504 32.500 0.072 0.000 0.722 116 K HN 0.161 nan 8.250 nan 0.000 0.443 117 W N 1.074 122.274 121.300 -0.166 0.000 2.355 117 W HA -0.095 4.588 4.660 0.039 0.000 0.309 117 W C 2.446 178.901 176.519 -0.106 0.000 1.206 117 W CA 1.141 58.432 57.345 -0.090 0.000 1.284 117 W CB -0.906 28.501 29.460 -0.089 0.000 1.145 117 W HN 0.098 nan 8.180 nan 0.000 0.502 118 A N -0.103 122.721 122.820 0.007 0.000 1.930 118 A HA -0.194 4.148 4.320 0.037 0.000 0.217 118 A C 2.051 179.682 177.584 0.078 0.000 1.175 118 A CA 1.883 53.952 52.037 0.053 0.000 0.627 118 A CB -0.780 18.161 19.000 -0.098 0.000 0.815 118 A HN 0.301 nan 8.150 nan 0.000 0.443 119 K N -0.754 119.654 120.400 0.013 0.000 2.057 119 K HA -0.143 4.199 4.320 0.037 0.000 0.207 119 K C 2.110 178.681 176.600 -0.048 0.000 1.049 119 K CA 1.685 57.964 56.287 -0.013 0.000 0.931 119 K CB -0.244 32.242 32.500 -0.023 0.000 0.714 119 K HN 0.550 nan 8.250 nan 0.000 0.440 120 M N 0.134 119.677 119.600 -0.095 0.000 2.117 120 M HA -0.152 4.350 4.480 0.037 0.000 0.262 120 M C 1.999 178.171 176.300 -0.214 0.000 1.065 120 M CA 1.770 56.942 55.300 -0.214 0.000 1.114 120 M CB -0.136 32.209 32.600 -0.425 0.000 1.361 120 M HN 0.241 nan 8.290 nan 0.000 0.408 121 A N 0.529 123.270 122.820 -0.133 0.000 1.877 121 A HA -0.222 4.120 4.320 0.037 0.000 0.216 121 A C 2.038 179.589 177.584 -0.054 0.000 1.186 121 A CA 2.135 54.112 52.037 -0.100 0.000 0.620 121 A CB -0.671 18.349 19.000 0.032 0.000 0.822 121 A HN 0.518 nan 8.150 nan 0.000 0.443 122 K N 0.243 120.637 120.400 -0.011 0.000 2.057 122 K HA -0.147 4.195 4.320 0.037 0.000 0.207 122 K C 1.831 178.418 176.600 -0.021 0.000 1.049 122 K CA 2.008 58.288 56.287 -0.012 0.000 0.931 122 K CB -0.298 32.202 32.500 0.000 0.000 0.714 122 K HN 0.627 nan 8.250 nan 0.000 0.440 123 E N -0.348 119.832 120.200 -0.033 0.000 2.150 123 E HA -0.173 4.199 4.350 0.037 0.000 0.193 123 E C 1.882 178.476 176.600 -0.011 0.000 0.985 123 E CA 1.289 57.673 56.400 -0.026 0.000 0.814 123 E CB -0.120 29.554 29.700 -0.042 0.000 0.752 123 E HN 0.391 nan 8.360 nan 0.000 0.466 124 M N -0.616 118.965 119.600 -0.031 0.000 2.394 124 M HA -0.023 4.479 4.480 0.037 0.000 0.264 124 M C 1.008 177.346 176.300 0.064 0.000 1.073 124 M CA 1.613 56.916 55.300 0.006 0.000 1.111 124 M CB 0.358 32.935 32.600 -0.038 0.000 1.401 124 M HN 0.236 nan 8.290 nan 0.000 0.448 125 G N 0.987 109.824 108.800 0.062 0.000 2.131 125 G HA2 -0.230 3.752 3.960 0.037 0.000 0.223 125 G HA3 -0.230 3.752 3.960 0.037 0.000 0.223 125 G C 0.170 175.161 174.900 0.152 0.000 0.990 125 G CA 0.422 45.611 45.100 0.149 0.000 0.671 125 G HN 0.689 nan 8.290 nan 0.000 0.521 126 T N -1.504 113.068 114.554 0.029 0.000 2.851 126 T HA 0.614 4.986 4.350 0.037 0.000 0.298 126 T C 1.092 175.756 174.700 -0.061 0.000 0.977 126 T CA 0.000 62.073 62.100 -0.045 0.000 1.126 126 T CB 1.676 70.458 68.868 -0.143 0.000 0.916 126 T HN 0.024 nan 8.240 nan 0.000 0.529 127 K N 1.942 122.321 120.400 -0.034 0.000 2.367 127 K HA 0.176 4.518 4.320 0.037 0.000 0.194 127 K C -0.149 176.467 176.600 0.026 0.000 1.027 127 K CA 0.253 56.533 56.287 -0.011 0.000 1.075 127 K CB -0.004 32.512 32.500 0.028 0.000 0.845 127 K HN 0.928 nan 8.250 nan 0.000 0.529 128 Y N -3.584 116.543 120.300 -0.289 0.000 2.624 128 Y HA 0.595 5.167 4.550 0.037 0.000 0.334 128 Y C -1.061 174.554 175.900 -0.475 0.000 1.155 128 Y CA -1.534 56.303 58.100 -0.439 0.000 1.046 128 Y CB 1.168 39.227 38.460 -0.669 0.000 1.316 128 Y HN -0.332 nan 8.280 nan 0.000 0.457 129 V N 2.327 121.965 119.914 -0.459 0.000 2.638 129 V HA 0.432 4.574 4.120 0.037 0.000 0.306 129 V C -0.958 174.971 176.094 -0.276 0.000 1.052 129 V CA -1.268 60.745 62.300 -0.478 0.000 0.885 129 V CB 1.913 33.279 31.823 -0.761 0.000 0.999 129 V HN 0.732 nan 8.190 nan 0.000 0.424 130 K N 5.566 125.818 120.400 -0.247 0.000 2.293 130 K HA 0.702 5.044 4.320 0.037 0.000 0.267 130 K C -1.140 175.537 176.600 0.128 0.000 1.010 130 K CA -0.364 55.846 56.287 -0.128 0.000 0.875 130 K CB 1.897 34.033 32.500 -0.607 0.000 1.106 130 K HN 0.521 nan 8.250 nan 0.000 0.450 131 I N 1.976 122.714 120.570 0.281 0.000 2.474 131 I HA 0.113 4.305 4.170 0.037 0.000 0.294 131 I C 0.513 176.819 176.117 0.316 0.000 1.005 131 I CA -0.973 60.533 61.300 0.342 0.000 1.113 131 I CB 2.032 40.244 38.000 0.355 0.000 1.289 131 I HN 0.569 nan 8.210 nan 0.000 0.436 132 T N 0.278 114.954 114.554 0.203 0.000 2.840 132 T HA 0.033 4.405 4.350 0.037 0.000 0.276 132 T C 1.341 176.148 174.700 0.179 0.000 0.912 132 T CA -0.251 61.905 62.100 0.095 0.000 1.116 132 T CB 0.073 68.869 68.868 -0.121 0.000 0.895 132 T HN 0.869 nan 8.240 nan 0.000 0.570 133 T N 0.573 115.240 114.554 0.188 0.000 2.746 133 T HA -0.076 4.296 4.350 0.037 0.000 0.267 133 T C 0.583 175.445 174.700 0.271 0.000 1.039 133 T CA 0.762 62.931 62.100 0.115 0.000 1.142 133 T CB -0.457 68.320 68.868 -0.152 0.000 0.866 133 T HN 0.886 nan 8.240 nan 0.000 0.444 134 K N -0.322 120.199 120.400 0.202 0.000 2.543 134 K HA 0.418 4.760 4.320 0.037 0.000 0.255 134 K C -1.011 175.627 176.600 0.063 0.000 0.934 134 K CA -1.022 55.306 56.287 0.068 0.000 0.810 134 K CB 1.532 34.018 32.500 -0.022 0.000 1.315 134 K HN 0.196 nan 8.250 nan 0.000 0.433 135 H N 1.317 120.369 119.070 -0.029 0.000 2.748 135 H HA 0.236 4.814 4.556 0.037 0.000 0.288 135 H C 0.583 175.722 175.328 -0.316 0.000 1.539 135 H CA -0.259 55.703 56.048 -0.143 0.000 1.577 135 H CB 0.937 30.638 29.762 -0.102 0.000 1.721 135 H HN 0.795 nan 8.280 nan 0.000 0.869 136 H N 0.364 118.983 119.070 -0.751 0.000 2.387 136 H HA -0.148 4.430 4.556 0.037 0.000 0.299 136 H C 1.920 176.605 175.328 -1.071 0.000 1.099 136 H CA 1.565 56.837 56.048 -1.294 0.000 1.315 136 H CB -0.257 28.119 29.762 -2.309 0.000 1.380 136 H HN 0.678 nan 8.280 nan 0.000 0.513 137 E N 0.250 120.232 120.200 -0.363 0.000 2.209 137 E HA -0.124 4.248 4.350 0.037 0.000 0.196 137 E C 1.573 178.221 176.600 0.080 0.000 0.993 137 E CA 1.037 57.484 56.400 0.078 0.000 0.819 137 E CB -0.178 29.747 29.700 0.374 0.000 0.745 137 E HN 0.452 nan 8.360 nan 0.000 0.477 138 G N 0.753 109.560 108.800 0.012 0.000 2.195 138 G HA2 -0.330 3.652 3.960 0.037 0.000 0.246 138 G HA3 -0.330 3.652 3.960 0.037 0.000 0.246 138 G C -0.022 174.939 174.900 0.101 0.000 0.984 138 G CA 0.004 45.127 45.100 0.037 0.000 0.633 138 G HN 0.390 nan 8.290 nan 0.000 0.525 139 F N 2.895 122.816 119.950 -0.049 0.000 2.543 139 F HA 0.505 5.053 4.527 0.036 0.000 0.375 139 F C 0.882 176.566 175.800 -0.193 0.000 1.075 139 F CA -0.661 57.258 58.000 -0.135 0.000 1.225 139 F CB 0.252 39.110 39.000 -0.236 0.000 1.099 139 F HN 0.222 nan 8.300 nan 0.000 0.561 140 C N 7.934 126.711 119.300 -0.871 0.000 2.350 140 C HA 0.287 4.769 4.460 0.037 0.000 0.348 140 C C 1.659 176.018 174.990 -1.051 0.000 1.260 140 C CA -0.853 57.650 59.018 -0.859 0.000 1.966 140 C CB 0.589 27.618 27.740 -1.185 0.000 2.380 140 C HN 0.924 nan 8.230 nan 0.000 0.535 141 L N 1.436 122.382 121.223 -0.462 0.000 2.599 141 L HA 0.110 4.472 4.340 0.037 0.000 0.230 141 L C 0.421 177.258 176.870 -0.055 0.000 1.141 141 L CA 0.422 55.073 54.840 -0.315 0.000 0.877 141 L CB -0.277 41.738 42.059 -0.073 0.000 1.009 141 L HN 0.851 nan 8.230 nan 0.000 0.447 142 W N -0.322 120.831 121.300 -0.245 0.000 2.799 142 W HA 0.483 5.165 4.660 0.036 0.000 0.349 142 W C -2.622 173.848 176.519 -0.082 0.000 1.100 142 W CA -2.423 54.869 57.345 -0.087 0.000 1.174 142 W CB 0.482 29.966 29.460 0.039 0.000 1.427 142 W HN -0.325 nan 8.180 nan 0.000 0.547 143 P HA 0.041 nan 4.420 nan 0.000 0.238 143 P C -0.020 177.111 177.300 -0.282 0.000 1.794 143 P CA 0.177 63.138 63.100 -0.231 0.000 1.088 143 P CB 0.631 32.301 31.700 -0.050 0.000 1.923 144 S N 2.528 117.816 115.700 -0.687 0.000 2.560 144 S HA 0.008 4.500 4.470 0.037 0.000 0.284 144 S C 1.493 175.972 174.600 -0.201 0.000 1.327 144 S CA -0.340 57.636 58.200 -0.374 0.000 1.055 144 S CB 0.362 63.242 63.200 -0.532 0.000 0.868 144 S HN 0.409 nan 8.310 nan 0.000 0.506 145 K N 3.338 123.624 120.400 -0.190 0.000 2.487 145 K HA -0.020 4.322 4.320 0.037 0.000 0.192 145 K C 0.086 176.404 176.600 -0.469 0.000 1.027 145 K CA 0.871 56.936 56.287 -0.371 0.000 1.054 145 K CB -0.142 32.085 32.500 -0.455 0.000 0.824 145 K HN 0.735 nan 8.250 nan 0.000 0.510 146 Y N 1.297 121.612 120.300 0.024 0.000 2.485 146 Y HA 0.200 4.771 4.550 0.036 0.000 0.260 146 Y C 0.482 176.508 175.900 0.210 0.000 1.173 146 Y CA -0.134 58.037 58.100 0.118 0.000 1.252 146 Y CB 0.995 39.523 38.460 0.113 0.000 1.123 146 Y HN 0.068 nan 8.280 nan 0.000 0.524 147 T N -0.613 114.028 114.554 0.144 0.000 2.886 147 T HA 0.197 4.569 4.350 0.037 0.000 0.330 147 T C 0.105 174.719 174.700 -0.144 0.000 1.488 147 T CA -0.804 61.328 62.100 0.053 0.000 1.054 147 T CB 1.157 70.152 68.868 0.211 0.000 1.348 147 T HN 0.246 nan 8.240 nan 0.000 0.489 148 K N 1.550 121.754 120.400 -0.327 0.000 2.426 148 K HA 0.089 4.431 4.320 0.037 0.000 0.193 148 K C -0.435 175.974 176.600 -0.319 0.000 1.028 148 K CA 0.281 56.349 56.287 -0.364 0.000 1.047 148 K CB -0.060 32.178 32.500 -0.437 0.000 0.821 148 K HN 0.512 nan 8.250 nan 0.000 0.513 149 Y N 3.132 123.424 120.300 -0.013 0.000 2.667 149 Y HA 0.169 4.741 4.550 0.037 0.000 0.340 149 Y C 0.303 176.156 175.900 -0.078 0.000 1.303 149 Y CA -0.358 57.766 58.100 0.040 0.000 1.769 149 Y CB -0.174 38.340 38.460 0.089 0.000 1.804 149 Y HN 0.137 nan 8.280 nan 0.000 0.451 150 T N -4.058 110.470 114.554 -0.044 0.000 2.864 150 T HA 0.352 4.724 4.350 0.037 0.000 0.299 150 T C 0.917 175.465 174.700 -0.254 0.000 1.166 150 T CA -0.400 61.448 62.100 -0.420 0.000 1.007 150 T CB 0.967 69.572 68.868 -0.439 0.000 1.219 150 T HN 0.143 nan 8.240 nan 0.000 0.506 151 V N -0.114 119.502 119.914 -0.495 0.000 2.546 151 V HA -0.020 4.122 4.120 0.037 0.000 0.254 151 V C 2.893 178.994 176.094 0.012 0.000 1.076 151 V CA 2.047 64.252 62.300 -0.158 0.000 1.087 151 V CB -2.075 29.660 31.823 -0.147 0.000 0.674 151 V HN 1.089 nan 8.190 nan 0.000 0.470 152 A N 0.987 123.773 122.820 -0.056 0.000 1.978 152 A HA -0.153 4.189 4.320 0.037 0.000 0.220 152 A C 1.662 179.250 177.584 0.008 0.000 1.170 152 A CA 1.989 54.013 52.037 -0.023 0.000 0.636 152 A CB -0.724 18.238 19.000 -0.065 0.000 0.810 152 A HN 0.649 nan 8.150 nan 0.000 0.448 153 N N 0.674 119.383 118.700 0.016 0.000 2.558 153 N HA 0.129 4.891 4.740 0.037 0.000 0.281 153 N C -0.274 175.283 175.510 0.077 0.000 1.219 153 N CA 0.730 53.799 53.050 0.031 0.000 0.942 153 N CB 0.355 38.844 38.487 0.003 0.000 1.241 153 N HN 0.644 nan 8.380 nan 0.000 0.511 154 T N -4.207 110.419 114.554 0.120 0.000 2.907 154 T HA 0.458 4.830 4.350 0.037 0.000 0.290 154 T C -2.106 172.690 174.700 0.159 0.000 1.066 154 T CA -1.814 60.391 62.100 0.175 0.000 1.012 154 T CB 2.498 71.578 68.868 0.353 0.000 1.184 154 T HN -0.309 nan 8.240 nan 0.000 0.522 155 P HA -0.073 nan 4.420 nan 0.000 0.217 155 P C 0.807 178.197 177.300 0.149 0.000 1.148 155 P CA 0.893 64.061 63.100 0.114 0.000 0.828 155 P CB -0.110 31.642 31.700 0.088 0.000 0.783 156 Y N 0.378 120.720 120.300 0.070 0.000 2.337 156 Y HA -0.115 4.457 4.550 0.037 0.000 0.293 156 Y C 1.535 177.480 175.900 0.075 0.000 1.123 156 Y CA 1.466 59.597 58.100 0.052 0.000 1.201 156 Y CB -0.182 38.290 38.460 0.019 0.000 1.011 156 Y HN -0.193 nan 8.280 nan 0.000 0.545 157 K N -1.270 119.229 120.400 0.165 0.000 3.507 157 K HA -0.295 4.047 4.320 0.037 0.000 0.287 157 K C 0.478 177.102 176.600 0.041 0.000 0.922 157 K CA 1.617 57.941 56.287 0.061 0.000 1.216 157 K CB -1.022 31.471 32.500 -0.012 0.000 1.428 157 K HN 0.189 nan 8.250 nan 0.000 0.453 158 R N 1.554 122.059 120.500 0.008 0.000 2.582 158 R HA 0.062 4.424 4.340 0.037 0.000 0.271 158 R C -0.124 176.248 176.300 0.119 0.000 1.078 158 R CA -0.301 55.806 56.100 0.013 0.000 1.127 158 R CB 0.461 30.701 30.300 -0.100 0.000 1.038 158 R HN 0.052 nan 8.270 nan 0.000 0.500 159 D N 3.279 123.747 120.400 0.115 0.000 2.455 159 D HA -0.008 4.654 4.640 0.037 0.000 0.234 159 D C 1.299 177.693 176.300 0.156 0.000 1.224 159 D CA -0.084 54.004 54.000 0.146 0.000 0.999 159 D CB 0.294 41.210 40.800 0.193 0.000 1.072 159 D HN 0.346 nan 8.370 nan 0.000 0.514 160 I N 3.130 123.771 120.570 0.118 0.000 2.208 160 I HA -0.266 3.926 4.170 0.037 0.000 0.245 160 I C 2.088 178.266 176.117 0.102 0.000 1.097 160 I CA 0.694 62.029 61.300 0.058 0.000 1.363 160 I CB -0.738 37.241 38.000 -0.035 0.000 1.051 160 I HN 0.422 nan 8.210 nan 0.000 0.413 161 L N 1.353 122.611 121.223 0.059 0.000 2.027 161 L HA -0.039 4.323 4.340 0.037 0.000 0.206 161 L C 2.478 179.295 176.870 -0.089 0.000 1.074 161 L CA 2.259 57.071 54.840 -0.047 0.000 0.745 161 L CB -1.343 40.579 42.059 -0.228 0.000 0.898 161 L HN 0.210 nan 8.230 nan 0.000 0.433 162 G N -1.144 107.646 108.800 -0.016 0.000 2.440 162 G HA2 -0.282 3.700 3.960 0.037 0.000 0.218 162 G HA3 -0.282 3.700 3.960 0.037 0.000 0.218 162 G C 1.450 176.447 174.900 0.162 0.000 1.154 162 G CA 0.901 46.109 45.100 0.179 0.000 0.767 162 G HN 0.540 nan 8.290 nan 0.000 0.552 163 E N -0.050 120.245 120.200 0.158 0.000 2.051 163 E HA -0.064 4.308 4.350 0.037 0.000 0.192 163 E C 2.623 179.266 176.600 0.072 0.000 0.991 163 E CA 0.638 57.120 56.400 0.137 0.000 0.799 163 E CB -0.201 29.637 29.700 0.230 0.000 0.748 163 E HN 0.400 nan 8.360 nan 0.000 0.449 164 L N 0.484 121.771 121.223 0.106 0.000 2.046 164 L HA -0.182 4.180 4.340 0.037 0.000 0.208 164 L C 2.522 179.463 176.870 0.120 0.000 1.077 164 L CA 0.700 55.557 54.840 0.028 0.000 0.747 164 L CB -0.405 41.785 42.059 0.218 0.000 0.896 164 L HN 0.053 nan 8.230 nan 0.000 0.432 165 V N 0.144 120.173 119.914 0.191 0.000 2.287 165 V HA -0.316 3.826 4.120 0.037 0.000 0.248 165 V C 2.599 178.801 176.094 0.179 0.000 1.053 165 V CA 2.041 64.477 62.300 0.227 0.000 1.027 165 V CB -0.500 31.442 31.823 0.198 0.000 0.646 165 V HN 0.388 nan 8.190 nan 0.000 0.447 166 K N 1.060 121.539 120.400 0.132 0.000 2.026 166 K HA -0.091 4.251 4.320 0.037 0.000 0.208 166 K C 2.041 178.674 176.600 0.054 0.000 1.048 166 K CA 1.986 58.330 56.287 0.094 0.000 0.929 166 K CB -0.842 31.708 32.500 0.082 0.000 0.713 166 K HN 0.377 nan 8.250 nan 0.000 0.439 167 A N -0.578 122.237 122.820 -0.009 0.000 1.898 167 A HA -0.094 4.248 4.320 0.037 0.000 0.216 167 A C 2.107 179.674 177.584 -0.028 0.000 1.181 167 A CA 1.384 53.374 52.037 -0.077 0.000 0.620 167 A CB -0.899 17.977 19.000 -0.206 0.000 0.819 167 A HN 0.383 nan 8.150 nan 0.000 0.442 168 Y N 0.846 121.184 120.300 0.064 0.000 2.145 168 Y HA -0.180 4.391 4.550 0.036 0.000 0.286 168 Y C 2.437 178.358 175.900 0.035 0.000 1.145 168 Y CA 1.449 59.581 58.100 0.054 0.000 1.148 168 Y CB -0.656 37.849 38.460 0.075 0.000 0.981 168 Y HN 0.308 nan 8.280 nan 0.000 0.507 169 N N 0.120 118.942 118.700 0.203 0.000 2.166 169 N HA -0.155 4.607 4.740 0.037 0.000 0.186 169 N C 1.255 176.812 175.510 0.079 0.000 1.019 169 N CA 1.528 54.649 53.050 0.119 0.000 0.856 169 N CB -0.489 38.059 38.487 0.101 0.000 0.993 169 N HN 0.326 nan 8.380 nan 0.000 0.426 170 D N 0.715 121.155 120.400 0.067 0.000 2.264 170 D HA -0.075 4.587 4.640 0.037 0.000 0.208 170 D C 1.060 177.380 176.300 0.033 0.000 0.966 170 D CA 0.655 54.678 54.000 0.039 0.000 0.864 170 D CB 0.017 40.831 40.800 0.024 0.000 0.933 170 D HN 0.286 nan 8.370 nan 0.000 0.499 171 E N -0.419 119.812 120.200 0.052 0.000 2.489 171 E HA 0.140 4.512 4.350 0.037 0.000 0.193 171 E C 1.205 177.824 176.600 0.031 0.000 1.057 171 E CA 0.251 56.676 56.400 0.042 0.000 0.866 171 E CB 0.502 30.240 29.700 0.064 0.000 0.916 171 E HN 0.267 nan 8.360 nan 0.000 0.500 172 G N 1.797 110.617 108.800 0.034 0.000 2.136 172 G HA2 -0.276 3.706 3.960 0.037 0.000 0.242 172 G HA3 -0.276 3.706 3.960 0.037 0.000 0.242 172 G C 0.260 175.166 174.900 0.009 0.000 0.989 172 G CA 0.046 45.154 45.100 0.013 0.000 0.682 172 G HN 0.259 nan 8.290 nan 0.000 0.522 173 I N 1.608 122.202 120.570 0.040 0.000 2.321 173 I HA 0.254 4.445 4.170 0.037 0.000 0.291 173 I C -0.186 175.940 176.117 0.014 0.000 0.998 173 I CA -0.927 60.382 61.300 0.014 0.000 1.227 173 I CB 0.910 38.927 38.000 0.029 0.000 1.368 173 I HN -0.050 nan 8.210 nan 0.000 0.466 174 D N 5.777 126.169 120.400 -0.013 0.000 2.399 174 D HA 0.183 4.845 4.640 0.037 0.000 0.241 174 D C -0.280 175.999 176.300 -0.035 0.000 1.133 174 D CA 0.163 54.163 54.000 -0.000 0.000 0.890 174 D CB 1.733 42.538 40.800 0.008 0.000 1.201 174 D HN 0.046 nan 8.370 nan 0.000 0.432 175 V N 2.695 122.621 119.914 0.021 0.000 2.495 175 V HA 0.268 4.410 4.120 0.037 0.000 0.298 175 V C -0.173 175.958 176.094 0.061 0.000 1.031 175 V CA -0.664 61.641 62.300 0.007 0.000 0.871 175 V CB 1.536 33.401 31.823 0.069 0.000 0.988 175 V HN 0.485 nan 8.190 nan 0.000 0.432 176 H N 4.077 123.083 119.070 -0.106 0.000 2.524 176 H HA 0.529 5.107 4.556 0.037 0.000 0.353 176 H C -1.391 173.962 175.328 0.041 0.000 1.136 176 H CA -0.864 55.108 56.048 -0.127 0.000 1.193 176 H CB 2.089 31.865 29.762 0.023 0.000 1.558 176 H HN 0.426 nan 8.280 nan 0.000 0.515 177 F N 2.414 122.291 119.950 -0.122 0.000 2.361 177 F HA 0.099 4.647 4.527 0.036 0.000 0.364 177 F C 0.003 175.841 175.800 0.064 0.000 1.120 177 F CA -1.216 56.694 58.000 -0.151 0.000 1.102 177 F CB -0.115 38.549 39.000 -0.559 0.000 1.183 177 F HN 0.470 nan 8.300 nan 0.000 0.476 178 Y N 4.539 125.023 120.300 0.307 0.000 2.359 178 Y HA 0.404 4.976 4.550 0.037 0.000 0.330 178 Y C -1.361 174.723 175.900 0.307 0.000 1.143 178 Y CA -0.410 57.921 58.100 0.385 0.000 1.318 178 Y CB 0.664 39.374 38.460 0.417 0.000 1.234 178 Y HN 0.456 nan 8.280 nan 0.000 0.522 179 F N 5.576 125.409 119.950 -0.195 0.000 2.585 179 F HA 0.308 4.857 4.527 0.036 0.000 0.319 179 F C -0.973 174.683 175.800 -0.241 0.000 1.165 179 F CA -0.659 57.275 58.000 -0.110 0.000 0.949 179 F CB 1.408 40.293 39.000 -0.191 0.000 1.218 179 F HN 0.420 nan 8.300 nan 0.000 0.453 180 S N 4.684 120.137 115.700 -0.413 0.000 2.439 180 S HA 0.340 4.832 4.470 0.037 0.000 0.282 180 S C 0.818 175.243 174.600 -0.292 0.000 1.170 180 S CA -0.552 57.467 58.200 -0.301 0.000 1.054 180 S CB 0.878 63.918 63.200 -0.265 0.000 0.956 180 S HN 0.565 nan 8.310 nan 0.000 0.490 181 V N 6.399 126.324 119.914 0.018 0.000 2.270 181 V HA -0.083 4.059 4.120 0.037 0.000 0.245 181 V C 1.721 177.782 176.094 -0.054 0.000 1.043 181 V CA 1.368 63.772 62.300 0.174 0.000 1.014 181 V CB -0.572 31.399 31.823 0.247 0.000 0.645 181 V HN 0.903 nan 8.190 nan 0.000 0.447 182 M N 1.775 121.103 119.600 -0.452 0.000 2.260 182 M HA 0.034 4.536 4.480 0.037 0.000 0.348 182 M C -0.569 175.227 176.300 -0.840 0.000 1.342 182 M CA 0.773 55.452 55.300 -1.035 0.000 1.040 182 M CB 0.088 32.044 32.600 -1.074 0.000 1.810 182 M HN 0.257 nan 8.290 nan 0.000 0.453 183 D N 5.365 125.222 120.400 -0.905 0.000 2.479 183 D HA 0.146 4.808 4.640 0.037 0.000 0.246 183 D C -0.323 175.846 176.300 -0.218 0.000 1.336 183 D CA -0.321 53.452 54.000 -0.378 0.000 0.967 183 D CB 0.561 41.429 40.800 0.115 0.000 1.275 183 D HN 0.707 nan 8.370 nan 0.000 0.577 184 W N 2.295 123.468 121.300 -0.212 0.000 2.825 184 W HA -0.008 4.673 4.660 0.036 0.000 0.243 184 W C 1.864 178.320 176.519 -0.104 0.000 1.293 184 W CA 0.448 57.696 57.345 -0.162 0.000 1.403 184 W CB -0.936 28.398 29.460 -0.209 0.000 1.134 184 W HN 0.473 nan 8.180 nan 0.000 0.666 185 S N -0.886 114.879 115.700 0.109 0.000 2.517 185 S HA 0.053 4.545 4.470 0.037 0.000 0.214 185 S C 0.523 175.176 174.600 0.088 0.000 0.991 185 S CA -0.064 58.151 58.200 0.024 0.000 0.906 185 S CB -0.138 63.035 63.200 -0.046 0.000 0.789 185 S HN 0.024 nan 8.310 nan 0.000 0.513 186 N N 2.674 121.433 118.700 0.099 0.000 2.469 186 N HA 0.380 5.142 4.740 0.037 0.000 0.253 186 N C -2.143 173.423 175.510 0.093 0.000 0.970 186 N CA -2.079 51.008 53.050 0.062 0.000 0.940 186 N CB 2.021 40.526 38.487 0.030 0.000 1.128 186 N HN 0.050 nan 8.380 nan 0.000 0.503 187 P HA 0.009 nan 4.420 nan 0.000 0.230 187 P C 0.030 177.370 177.300 0.066 0.000 1.158 187 P CA 0.659 63.803 63.100 0.074 0.000 0.769 187 P CB 0.571 32.306 31.700 0.059 0.000 0.807 188 D N -1.423 119.022 120.400 0.076 0.000 2.348 188 D HA -0.087 4.575 4.640 0.037 0.000 0.216 188 D C 0.662 176.985 176.300 0.038 0.000 0.970 188 D CA 0.300 54.353 54.000 0.088 0.000 0.889 188 D CB -0.773 40.102 40.800 0.126 0.000 0.912 188 D HN 0.224 nan 8.370 nan 0.000 0.524 189 Y N 2.030 122.185 120.300 -0.242 0.000 2.597 189 Y HA 0.095 4.667 4.550 0.037 0.000 0.336 189 Y C 0.330 176.079 175.900 -0.251 0.000 1.216 189 Y CA 0.157 57.890 58.100 -0.612 0.000 1.463 189 Y CB 0.392 38.381 38.460 -0.785 0.000 1.303 189 Y HN -0.294 nan 8.280 nan 0.000 0.576 190 R N 5.104 124.922 120.500 -1.137 0.000 2.621 190 R HA 0.137 4.499 4.340 0.037 0.000 0.284 190 R C -0.445 175.122 176.300 -1.222 0.000 0.998 190 R CA -0.726 54.875 56.100 -0.832 0.000 0.895 190 R CB 0.954 30.943 30.300 -0.517 0.000 1.195 190 R HN 0.852 nan 8.270 nan 0.000 0.450 191 Y N -0.481 119.475 120.300 -0.573 0.000 2.420 191 Y HA 0.084 4.655 4.550 0.036 0.000 0.292 191 Y C 0.720 176.424 175.900 -0.326 0.000 1.119 191 Y CA 0.778 58.678 58.100 -0.334 0.000 1.229 191 Y CB 0.553 38.968 38.460 -0.075 0.000 1.026 191 Y HN 0.412 nan 8.280 nan 0.000 0.554 192 D N -1.636 118.634 120.400 -0.218 0.000 2.599 192 D HA 0.313 4.975 4.640 0.037 0.000 0.252 192 D C -1.622 174.509 176.300 -0.282 0.000 1.232 192 D CA -0.498 53.364 54.000 -0.230 0.000 0.819 192 D CB 1.909 42.652 40.800 -0.094 0.000 1.401 192 D HN -0.314 nan 8.370 nan 0.000 0.429 193 I N 2.506 122.932 120.570 -0.240 0.000 2.428 193 I HA 0.276 4.468 4.170 0.037 0.000 0.279 193 I C 0.498 176.555 176.117 -0.101 0.000 1.040 193 I CA -0.311 60.877 61.300 -0.186 0.000 1.171 193 I CB 0.896 38.788 38.000 -0.179 0.000 1.312 193 I HN 0.282 nan 8.210 nan 0.000 0.470 194 K N 3.567 123.921 120.400 -0.077 0.000 2.592 194 K HA 0.282 4.624 4.320 0.037 0.000 0.203 194 K C -0.075 176.504 176.600 -0.034 0.000 1.070 194 K CA -0.105 56.153 56.287 -0.048 0.000 1.062 194 K CB 0.984 33.458 32.500 -0.043 0.000 0.814 194 K HN 0.648 nan 8.250 nan 0.000 0.502 195 S N -1.307 114.374 115.700 -0.033 0.000 2.611 195 S HA 0.197 4.689 4.470 0.037 0.000 0.270 195 S C 0.308 174.900 174.600 -0.014 0.000 1.131 195 S CA -0.928 57.260 58.200 -0.020 0.000 0.826 195 S CB 1.949 65.138 63.200 -0.018 0.000 1.095 195 S HN 0.079 nan 8.310 nan 0.000 0.461 196 K N 0.554 120.950 120.400 -0.007 0.000 2.063 196 K HA -0.162 4.180 4.320 0.037 0.000 0.208 196 K C 1.384 177.988 176.600 0.006 0.000 1.048 196 K CA 2.277 58.564 56.287 0.000 0.000 0.928 196 K CB -0.353 32.147 32.500 -0.000 0.000 0.713 196 K HN 0.677 nan 8.250 nan 0.000 0.442 197 E N 0.960 121.162 120.200 0.003 0.000 2.077 197 E HA -0.178 4.194 4.350 0.037 0.000 0.193 197 E C 1.718 178.324 176.600 0.011 0.000 0.989 197 E CA 1.592 57.997 56.400 0.008 0.000 0.800 197 E CB -0.194 29.508 29.700 0.004 0.000 0.746 197 E HN 0.336 nan 8.360 nan 0.000 0.452 198 D N -0.050 120.347 120.400 -0.005 0.000 2.104 198 D HA -0.107 4.555 4.640 0.037 0.000 0.194 198 D C 1.991 178.304 176.300 0.021 0.000 0.994 198 D CA 1.230 55.218 54.000 -0.019 0.000 0.830 198 D CB -0.430 40.330 40.800 -0.066 0.000 0.959 198 D HN 0.004 nan 8.370 nan 0.000 0.452 199 S N 0.018 115.733 115.700 0.025 0.000 2.368 199 S HA -0.097 4.395 4.470 0.037 0.000 0.225 199 S C 2.165 176.820 174.600 0.092 0.000 1.030 199 S CA 0.517 58.756 58.200 0.066 0.000 0.999 199 S CB -0.174 63.050 63.200 0.040 0.000 0.844 199 S HN 0.240 nan 8.310 nan 0.000 0.459 200 I N 1.336 121.942 120.570 0.060 0.000 2.179 200 I HA -0.217 3.975 4.170 0.037 0.000 0.242 200 I C 2.634 178.793 176.117 0.071 0.000 1.088 200 I CA 1.153 62.486 61.300 0.055 0.000 1.357 200 I CB -0.427 37.594 38.000 0.035 0.000 1.051 200 I HN 0.268 nan 8.210 nan 0.000 0.409 201 A N 0.331 123.197 122.820 0.077 0.000 1.877 201 A HA -0.250 4.092 4.320 0.037 0.000 0.216 201 A C 2.211 179.879 177.584 0.140 0.000 1.186 201 A CA 1.446 53.535 52.037 0.088 0.000 0.620 201 A CB -0.987 18.053 19.000 0.067 0.000 0.822 201 A HN 0.411 nan 8.150 nan 0.000 0.443 202 F N 1.338 121.277 119.950 -0.018 0.000 2.234 202 F HA -0.091 4.458 4.527 0.036 0.000 0.299 202 F C 2.547 178.380 175.800 0.055 0.000 1.087 202 F CA 1.368 59.359 58.000 -0.015 0.000 1.340 202 F CB -0.232 38.703 39.000 -0.109 0.000 1.031 202 F HN 0.194 nan 8.300 nan 0.000 0.500 203 S N 0.084 115.844 115.700 0.101 0.000 2.382 203 S HA -0.174 4.318 4.470 0.037 0.000 0.228 203 S C 2.055 176.648 174.600 -0.013 0.000 1.027 203 S CA 1.094 59.315 58.200 0.034 0.000 0.991 203 S CB -0.286 62.962 63.200 0.079 0.000 0.823 203 S HN 0.380 nan 8.310 nan 0.000 0.469 204 R N -0.164 120.350 120.500 0.024 0.000 2.081 204 R HA -0.056 4.306 4.340 0.037 0.000 0.235 204 R C 2.065 178.373 176.300 0.013 0.000 1.131 204 R CA 1.416 57.533 56.100 0.028 0.000 0.960 204 R CB -0.447 29.881 30.300 0.047 0.000 0.856 204 R HN 0.414 nan 8.270 nan 0.000 0.436 205 F N 1.487 121.341 119.950 -0.160 0.000 2.134 205 F HA -0.152 4.397 4.527 0.036 0.000 0.299 205 F C 1.891 177.529 175.800 -0.269 0.000 1.097 205 F CA 1.388 59.272 58.000 -0.195 0.000 1.264 205 F CB -0.150 38.654 39.000 -0.327 0.000 1.001 205 F HN -0.093 nan 8.300 nan 0.000 0.479 206 L N -0.153 120.766 121.223 -0.506 0.000 2.093 206 L HA -0.192 4.170 4.340 0.037 0.000 0.208 206 L C 2.354 179.044 176.870 -0.301 0.000 1.085 206 L CA 1.488 55.925 54.840 -0.671 0.000 0.755 206 L CB -0.745 40.834 42.059 -0.799 0.000 0.904 206 L HN 0.180 nan 8.230 nan 0.000 0.435 207 E N -0.203 119.910 120.200 -0.145 0.000 2.077 207 E HA -0.254 4.118 4.350 0.037 0.000 0.193 207 E C 2.026 178.571 176.600 -0.093 0.000 0.989 207 E CA 1.417 57.786 56.400 -0.053 0.000 0.800 207 E CB -0.198 29.499 29.700 -0.005 0.000 0.746 207 E HN 0.401 nan 8.360 nan 0.000 0.452 208 F N 1.938 121.731 119.950 -0.262 0.000 2.095 208 F HA -0.241 4.308 4.527 0.036 0.000 0.298 208 F C 2.282 177.900 175.800 -0.304 0.000 1.104 208 F CA 1.872 59.703 58.000 -0.282 0.000 1.232 208 F CB -0.564 38.285 39.000 -0.250 0.000 0.987 208 F HN -0.128 nan 8.300 nan 0.000 0.475 209 T N 0.292 114.557 114.554 -0.482 0.000 2.708 209 T HA -0.202 4.170 4.350 0.037 0.000 0.266 209 T C 1.439 176.011 174.700 -0.212 0.000 1.037 209 T CA 1.678 63.544 62.100 -0.391 0.000 1.146 209 T CB -0.517 68.141 68.868 -0.350 0.000 0.865 209 T HN 0.270 nan 8.240 nan 0.000 0.435 210 D N 1.117 121.465 120.400 -0.086 0.000 2.116 210 D HA -0.098 4.564 4.640 0.037 0.000 0.193 210 D C 2.220 178.392 176.300 -0.213 0.000 0.998 210 D CA 0.904 54.883 54.000 -0.035 0.000 0.836 210 D CB -0.474 40.382 40.800 0.093 0.000 0.951 210 D HN 0.223 nan 8.370 nan 0.000 0.449 211 N N 0.594 119.069 118.700 -0.376 0.000 2.084 211 N HA -0.135 4.627 4.740 0.037 0.000 0.190 211 N C 1.832 177.033 175.510 -0.515 0.000 1.030 211 N CA 0.824 53.479 53.050 -0.659 0.000 0.849 211 N CB -0.332 37.358 38.487 -1.328 0.000 1.012 211 N HN 0.418 nan 8.380 nan 0.000 0.423 212 Q N 0.317 119.863 119.800 -0.425 0.000 2.135 212 Q HA -0.052 4.310 4.340 0.037 0.000 0.204 212 Q C 2.219 178.191 176.000 -0.048 0.000 0.981 212 Q CA 0.871 56.666 55.803 -0.013 0.000 0.856 212 Q CB -0.122 28.683 28.738 0.112 0.000 0.902 212 Q HN 0.378 nan 8.270 nan 0.000 0.425 213 L N 0.506 121.582 121.223 -0.245 0.000 2.027 213 L HA -0.193 4.169 4.340 0.037 0.000 0.206 213 L C 2.338 179.081 176.870 -0.212 0.000 1.074 213 L CA 1.221 55.860 54.840 -0.335 0.000 0.745 213 L CB -0.369 41.419 42.059 -0.451 0.000 0.898 213 L HN 0.119 nan 8.230 nan 0.000 0.433 214 K N -0.067 120.229 120.400 -0.173 0.000 2.063 214 K HA -0.262 4.080 4.320 0.037 0.000 0.208 214 K C 2.033 178.623 176.600 -0.017 0.000 1.048 214 K CA 1.666 57.892 56.287 -0.101 0.000 0.928 214 K CB -0.183 32.268 32.500 -0.081 0.000 0.713 214 K HN 0.324 nan 8.250 nan 0.000 0.442 215 E N 1.144 121.368 120.200 0.040 0.000 2.038 215 E HA -0.197 4.175 4.350 0.037 0.000 0.195 215 E C 2.096 178.711 176.600 0.024 0.000 1.000 215 E CA 1.048 57.520 56.400 0.121 0.000 0.803 215 E CB -0.027 29.878 29.700 0.342 0.000 0.750 215 E HN 0.202 nan 8.360 nan 0.000 0.448 216 L N 0.296 121.499 121.223 -0.033 0.000 2.042 216 L HA -0.218 4.144 4.340 0.037 0.000 0.210 216 L C 2.627 179.671 176.870 0.289 0.000 1.076 216 L CA 1.243 56.094 54.840 0.019 0.000 0.749 216 L CB -0.452 41.587 42.059 -0.033 0.000 0.893 216 L HN 0.226 nan 8.230 nan 0.000 0.432 217 A N -0.368 122.598 122.820 0.243 0.000 2.015 217 A HA -0.180 4.162 4.320 0.037 0.000 0.219 217 A C 2.376 180.012 177.584 0.087 0.000 1.163 217 A CA 2.094 54.263 52.037 0.220 0.000 0.646 217 A CB -0.700 18.347 19.000 0.079 0.000 0.806 217 A HN 0.554 nan 8.150 nan 0.000 0.448 218 T N -3.311 111.253 114.554 0.018 0.000 3.010 218 T HA 0.059 4.431 4.350 0.037 0.000 0.252 218 T C 1.955 176.596 174.700 -0.098 0.000 1.047 218 T CA 0.646 62.731 62.100 -0.025 0.000 1.140 218 T CB -0.227 68.631 68.868 -0.017 0.000 0.885 218 T HN 0.431 nan 8.240 nan 0.000 0.464 219 R N 0.175 120.538 120.500 -0.229 0.000 2.092 219 R HA 0.049 4.411 4.340 0.037 0.000 0.231 219 R C 0.095 175.999 176.300 -0.659 0.000 1.119 219 R CA 1.003 56.773 56.100 -0.551 0.000 0.970 219 R CB -0.152 29.561 30.300 -0.978 0.000 0.864 219 R HN 0.475 nan 8.270 nan 0.000 0.440 220 Y N 0.119 120.485 120.300 0.109 0.000 2.553 220 Y HA 0.269 4.842 4.550 0.037 0.000 0.369 220 Y C -1.794 174.142 175.900 0.060 0.000 0.964 220 Y CA -2.838 55.341 58.100 0.133 0.000 1.156 220 Y CB 0.805 39.449 38.460 0.308 0.000 1.218 220 Y HN 0.001 nan 8.280 nan 0.000 0.630 221 P HA -0.115 nan 4.420 nan 0.000 0.234 221 P C 1.225 178.547 177.300 0.037 0.000 1.167 221 P CA 1.258 64.393 63.100 0.058 0.000 0.763 221 P CB 0.028 31.747 31.700 0.032 0.000 0.835 222 T N -3.637 110.945 114.554 0.047 0.000 3.148 222 T HA 0.052 4.424 4.350 0.037 0.000 0.253 222 T C 0.854 175.513 174.700 -0.069 0.000 1.134 222 T CA -0.301 61.806 62.100 0.012 0.000 1.051 222 T CB -0.996 67.898 68.868 0.043 0.000 0.959 222 T HN -0.078 nan 8.240 nan 0.000 0.525 223 V N 2.365 122.174 119.914 -0.175 0.000 2.617 223 V HA 0.126 4.268 4.120 0.037 0.000 0.304 223 V C 0.775 176.716 176.094 -0.256 0.000 1.040 223 V CA 0.277 62.303 62.300 -0.457 0.000 1.149 223 V CB 0.475 31.751 31.823 -0.912 0.000 0.914 223 V HN 0.319 nan 8.190 nan 0.000 0.487 224 K N 3.938 124.199 120.400 -0.233 0.000 2.360 224 K HA 0.315 4.657 4.320 0.037 0.000 0.196 224 K C -0.081 176.381 176.600 -0.229 0.000 1.049 224 K CA 0.370 56.577 56.287 -0.134 0.000 1.049 224 K CB 0.253 32.750 32.500 -0.005 0.000 0.881 224 K HN 0.915 nan 8.250 nan 0.000 0.542 225 D N -1.101 119.087 120.400 -0.354 0.000 2.706 225 D HA 0.302 4.964 4.640 0.037 0.000 0.225 225 D C -1.687 174.484 176.300 -0.214 0.000 1.241 225 D CA -0.528 53.325 54.000 -0.245 0.000 0.784 225 D CB 0.941 41.377 40.800 -0.607 0.000 1.521 225 D HN -0.245 nan 8.370 nan 0.000 0.461 226 F N 2.312 122.260 119.950 -0.003 0.000 2.493 226 F HA 0.486 5.035 4.527 0.037 0.000 0.329 226 F C -0.851 174.976 175.800 0.044 0.000 1.126 226 F CA -0.695 57.273 58.000 -0.054 0.000 0.937 226 F CB 1.600 40.457 39.000 -0.238 0.000 1.146 226 F HN 0.352 nan 8.300 nan 0.000 0.442 227 W N 6.400 127.695 121.300 -0.009 0.000 2.363 227 W HA 0.576 5.259 4.660 0.037 0.000 0.314 227 W C -1.509 174.944 176.519 -0.109 0.000 0.994 227 W CA -1.026 56.376 57.345 0.095 0.000 1.449 227 W CB 0.551 30.157 29.460 0.244 0.000 1.248 227 W HN 0.292 nan 8.180 nan 0.000 0.409 228 F N 4.739 124.615 119.950 -0.124 0.000 2.399 228 F HA 0.263 4.812 4.527 0.037 0.000 0.342 228 F C 0.757 176.302 175.800 -0.424 0.000 1.106 228 F CA 0.444 58.348 58.000 -0.160 0.000 1.196 228 F CB 0.776 39.723 39.000 -0.088 0.000 1.163 228 F HN 0.188 nan 8.300 nan 0.000 0.547 229 D N -0.274 120.032 120.400 -0.156 0.000 2.610 229 D HA 0.452 5.114 4.640 0.037 0.000 0.271 229 D C 0.111 176.342 176.300 -0.114 0.000 1.174 229 D CA 0.008 53.929 54.000 -0.133 0.000 0.949 229 D CB 1.870 42.626 40.800 -0.074 0.000 1.430 229 D HN 0.680 nan 8.370 nan 0.000 0.467 230 G N 0.427 109.099 108.800 -0.214 0.000 2.295 230 G HA2 -0.228 3.754 3.960 0.037 0.000 0.287 230 G HA3 -0.228 3.754 3.960 0.037 0.000 0.287 230 G C 0.588 175.030 174.900 -0.763 0.000 1.055 230 G CA 1.105 45.610 45.100 -0.992 0.000 0.922 230 G HN 0.718 nan 8.290 nan 0.000 0.503 231 T N -3.778 110.539 114.554 -0.395 0.000 3.085 231 T HA 0.249 4.621 4.350 0.037 0.000 0.264 231 T C 1.566 176.236 174.700 -0.050 0.000 1.019 231 T CA 0.724 62.733 62.100 -0.151 0.000 0.910 231 T CB -0.341 68.530 68.868 0.005 0.000 1.059 231 T HN 0.972 nan 8.240 nan 0.000 0.542 232 W N 1.058 122.421 121.300 0.104 0.000 2.937 232 W HA 0.407 5.089 4.660 0.037 0.000 0.245 232 W C -0.503 176.071 176.519 0.092 0.000 1.306 232 W CA -0.902 56.507 57.345 0.106 0.000 1.470 232 W CB -0.500 29.036 29.460 0.127 0.000 1.132 232 W HN -0.050 nan 8.180 nan 0.000 0.675 233 D N 0.739 121.185 120.400 0.077 0.000 2.344 233 D HA 0.201 4.863 4.640 0.037 0.000 0.244 233 D C 1.469 177.787 176.300 0.031 0.000 1.134 233 D CA 0.634 54.711 54.000 0.130 0.000 0.930 233 D CB 1.636 42.453 40.800 0.028 0.000 1.175 233 D HN 0.056 nan 8.370 nan 0.000 0.437 234 A N 1.303 124.132 122.820 0.015 0.000 2.019 234 A HA -0.179 4.163 4.320 0.037 0.000 0.219 234 A C 2.067 179.564 177.584 -0.145 0.000 1.164 234 A CA 1.918 53.932 52.037 -0.039 0.000 0.644 234 A CB -0.560 18.423 19.000 -0.028 0.000 0.805 234 A HN 0.574 nan 8.150 nan 0.000 0.449 235 S N -0.216 115.300 115.700 -0.307 0.000 2.387 235 S HA -0.156 4.336 4.470 0.037 0.000 0.230 235 S C 1.674 176.079 174.600 -0.325 0.000 1.035 235 S CA 1.615 59.455 58.200 -0.600 0.000 1.014 235 S CB -0.889 61.490 63.200 -1.369 0.000 0.836 235 S HN 0.282 nan 8.310 nan 0.000 0.466 236 V N 2.150 121.989 119.914 -0.124 0.000 2.488 236 V HA -0.022 4.120 4.120 0.037 0.000 0.246 236 V C 2.704 178.796 176.094 -0.004 0.000 1.046 236 V CA 1.654 63.963 62.300 0.016 0.000 1.053 236 V CB -0.675 31.172 31.823 0.041 0.000 0.679 236 V HN 0.497 nan 8.190 nan 0.000 0.458 237 K N 0.675 121.063 120.400 -0.020 0.000 2.063 237 K HA -0.225 4.117 4.320 0.037 0.000 0.208 237 K C 2.134 178.736 176.600 0.003 0.000 1.048 237 K CA 1.640 57.919 56.287 -0.014 0.000 0.928 237 K CB -0.098 32.396 32.500 -0.010 0.000 0.713 237 K HN 0.394 nan 8.250 nan 0.000 0.442 238 K N 0.061 120.458 120.400 -0.006 0.000 2.288 238 K HA -0.022 4.320 4.320 0.037 0.000 0.201 238 K C 0.657 177.329 176.600 0.121 0.000 1.048 238 K CA 0.605 56.912 56.287 0.034 0.000 0.956 238 K CB 0.070 32.566 32.500 -0.006 0.000 0.746 238 K HN 0.164 nan 8.250 nan 0.000 0.461 239 N N 0.617 119.375 118.700 0.097 0.000 2.538 239 N HA 0.054 4.816 4.740 0.037 0.000 0.291 239 N C 0.839 176.249 175.510 -0.167 0.000 1.323 239 N CA 0.001 53.111 53.050 0.101 0.000 0.934 239 N CB 1.250 39.816 38.487 0.133 0.000 1.255 239 N HN 0.188 nan 8.380 nan 0.000 0.509 240 G N 0.999 109.784 108.800 -0.025 0.000 2.475 240 G HA2 -0.240 3.741 3.960 0.037 0.000 0.220 240 G HA3 -0.240 3.741 3.960 0.037 0.000 0.220 240 G C 1.424 176.187 174.900 -0.229 0.000 1.125 240 G CA 0.435 45.486 45.100 -0.081 0.000 0.755 240 G HN 0.603 nan 8.290 nan 0.000 0.565 241 W N -0.092 121.059 121.300 -0.248 0.000 2.325 241 W HA -0.145 4.537 4.660 0.037 0.000 0.299 241 W C 2.020 178.319 176.519 -0.366 0.000 1.215 241 W CA 0.811 57.761 57.345 -0.658 0.000 1.244 241 W CB -1.245 27.884 29.460 -0.553 0.000 1.140 241 W HN 0.306 nan 8.180 nan 0.000 0.523 242 W N 3.797 124.103 121.300 -1.657 0.000 2.388 242 W HA -0.200 4.482 4.660 0.036 0.000 0.294 242 W C 3.016 179.141 176.519 -0.656 0.000 1.212 242 W CA 3.738 60.208 57.345 -1.458 0.000 1.271 242 W CB -0.531 27.940 29.460 -1.649 0.000 1.126 242 W HN -0.006 nan 8.180 nan 0.000 0.535 243 T N -1.369 112.875 114.554 -0.517 0.000 2.788 243 T HA -0.159 4.213 4.350 0.037 0.000 0.268 243 T C 1.916 176.255 174.700 -0.602 0.000 1.044 243 T CA 1.843 63.592 62.100 -0.584 0.000 1.139 243 T CB -0.993 67.701 68.868 -0.289 0.000 0.867 243 T HN 0.148 nan 8.240 nan 0.000 0.454 244 A N 1.552 124.123 122.820 -0.415 0.000 1.902 244 A HA -0.088 4.254 4.320 0.037 0.000 0.217 244 A C 2.216 179.616 177.584 -0.306 0.000 1.181 244 A CA 2.108 53.987 52.037 -0.263 0.000 0.623 244 A CB -1.329 17.639 19.000 -0.054 0.000 0.818 244 A HN 0.845 nan 8.150 nan 0.000 0.443 245 H N 0.100 118.891 119.070 -0.464 0.000 2.319 245 H HA 0.013 4.591 4.556 0.037 0.000 0.299 245 H C 2.078 177.054 175.328 -0.588 0.000 1.092 245 H CA 2.188 57.980 56.048 -0.427 0.000 1.302 245 H CB -0.367 29.161 29.762 -0.390 0.000 1.373 245 H HN 0.355 nan 8.280 nan 0.000 0.497 246 A N 0.730 122.851 122.820 -1.166 0.000 1.908 246 A HA -0.237 4.105 4.320 0.037 0.000 0.218 246 A C 2.419 179.516 177.584 -0.813 0.000 1.181 246 A CA 1.862 53.174 52.037 -1.208 0.000 0.627 246 A CB -0.834 17.198 19.000 -1.613 0.000 0.818 246 A HN 0.744 nan 8.150 nan 0.000 0.445 247 E N -0.973 118.828 120.200 -0.665 0.000 2.051 247 E HA -0.303 4.069 4.350 0.037 0.000 0.192 247 E C 2.204 178.590 176.600 -0.356 0.000 0.991 247 E CA 1.621 57.760 56.400 -0.434 0.000 0.799 247 E CB -0.140 29.355 29.700 -0.342 0.000 0.748 247 E HN 0.576 nan 8.360 nan 0.000 0.449 248 Q N 0.677 120.267 119.800 -0.350 0.000 2.079 248 Q HA -0.147 4.215 4.340 0.037 0.000 0.200 248 Q C 2.153 177.979 176.000 -0.290 0.000 0.974 248 Q CA 1.916 57.568 55.803 -0.252 0.000 0.840 248 Q CB -0.373 28.264 28.738 -0.167 0.000 0.898 248 Q HN 0.420 nan 8.270 nan 0.000 0.430 249 M N -0.755 118.575 119.600 -0.450 0.000 2.082 249 M HA -0.209 4.293 4.480 0.037 0.000 0.258 249 M C 1.632 177.732 176.300 -0.334 0.000 1.069 249 M CA 1.671 56.717 55.300 -0.424 0.000 1.102 249 M CB -0.135 32.067 32.600 -0.663 0.000 1.336 249 M HN 0.354 nan 8.290 nan 0.000 0.404 250 L N -0.035 120.950 121.223 -0.396 0.000 2.093 250 L HA -0.192 4.170 4.340 0.037 0.000 0.208 250 L C 2.418 179.164 176.870 -0.206 0.000 1.085 250 L CA 1.262 55.888 54.840 -0.356 0.000 0.755 250 L CB -0.516 41.229 42.059 -0.522 0.000 0.904 250 L HN 0.313 nan 8.230 nan 0.000 0.435 251 K N -0.107 120.183 120.400 -0.183 0.000 2.148 251 K HA -0.157 4.185 4.320 0.037 0.000 0.204 251 K C 1.926 178.471 176.600 -0.091 0.000 1.050 251 K CA 1.132 57.351 56.287 -0.114 0.000 0.942 251 K CB 0.001 32.435 32.500 -0.109 0.000 0.724 251 K HN 0.376 nan 8.250 nan 0.000 0.446 252 E N 0.753 120.889 120.200 -0.108 0.000 2.072 252 E HA -0.108 4.264 4.350 0.037 0.000 0.190 252 E C 1.970 178.529 176.600 -0.068 0.000 0.982 252 E CA 0.766 57.118 56.400 -0.080 0.000 0.803 252 E CB 0.053 29.703 29.700 -0.083 0.000 0.755 252 E HN 0.196 nan 8.360 nan 0.000 0.453 253 L N 0.345 121.516 121.223 -0.086 0.000 2.109 253 L HA -0.029 4.332 4.340 0.037 0.000 0.207 253 L C 0.537 177.388 176.870 -0.032 0.000 1.086 253 L CA 0.487 55.290 54.840 -0.062 0.000 0.760 253 L CB 0.391 42.399 42.059 -0.084 0.000 0.910 253 L HN -0.066 nan 8.230 nan 0.000 0.437 254 V N 0.714 120.611 119.914 -0.029 0.000 2.289 254 V HA 0.275 4.417 4.120 0.037 0.000 0.272 254 V C -2.342 173.747 176.094 -0.008 0.000 1.026 254 V CA -1.582 60.720 62.300 0.004 0.000 0.807 254 V CB 0.771 32.629 31.823 0.057 0.000 1.044 254 V HN -0.032 nan 8.190 nan 0.000 0.443 255 P HA 0.236 nan 4.420 nan 0.000 0.264 255 P C 1.128 178.422 177.300 -0.010 0.000 1.193 255 P CA 1.319 64.410 63.100 -0.015 0.000 0.763 255 P CB 0.777 32.470 31.700 -0.011 0.000 0.810 256 G N 1.484 110.274 108.800 -0.015 0.000 2.176 256 G HA2 -0.251 3.731 3.960 0.037 0.000 0.253 256 G HA3 -0.251 3.731 3.960 0.037 0.000 0.253 256 G C 0.281 175.170 174.900 -0.018 0.000 0.979 256 G CA -0.019 45.073 45.100 -0.014 0.000 0.641 256 G HN 0.661 nan 8.290 nan 0.000 0.530 257 V N 1.279 121.186 119.914 -0.012 0.000 2.872 257 V HA 0.510 4.652 4.120 0.037 0.000 0.307 257 V C 0.999 177.082 176.094 -0.018 0.000 1.072 257 V CA 0.762 63.063 62.300 0.003 0.000 1.148 257 V CB 1.094 32.954 31.823 0.062 0.000 0.954 257 V HN 1.532 nan 8.190 nan 0.000 0.490 258 A N 7.537 130.339 122.820 -0.031 0.000 2.295 258 A HA 0.807 5.149 4.320 0.037 0.000 0.318 258 A C -0.694 176.937 177.584 0.079 0.000 1.134 258 A CA -0.636 51.373 52.037 -0.047 0.000 0.827 258 A CB 0.737 19.586 19.000 -0.252 0.000 1.136 258 A HN 0.671 nan 8.150 nan 0.000 0.493 259 I N 2.119 122.710 120.570 0.034 0.000 2.619 259 I HA 0.248 4.440 4.170 0.037 0.000 0.292 259 I C -0.716 175.230 176.117 -0.284 0.000 1.100 259 I CA -0.765 60.547 61.300 0.019 0.000 1.043 259 I CB 1.847 39.825 38.000 -0.037 0.000 1.239 259 I HN 0.901 nan 8.210 nan 0.000 0.420 260 N N 3.028 121.531 118.700 -0.329 0.000 2.493 260 N HA 0.102 4.864 4.740 0.037 0.000 0.275 260 N C 0.767 175.985 175.510 -0.487 0.000 1.186 260 N CA -0.277 52.299 53.050 -0.790 0.000 0.978 260 N CB 1.063 39.163 38.487 -0.645 0.000 1.184 260 N HN 0.575 nan 8.380 nan 0.000 0.487 261 S N 0.495 115.899 115.700 -0.494 0.000 2.423 261 S HA -0.124 4.368 4.470 0.037 0.000 0.231 261 S C 1.682 176.186 174.600 -0.161 0.000 1.014 261 S CA 0.388 58.396 58.200 -0.321 0.000 0.965 261 S CB -0.327 62.658 63.200 -0.358 0.000 0.785 261 S HN 0.669 nan 8.310 nan 0.000 0.495 262 R N 0.375 120.738 120.500 -0.229 0.000 2.127 262 R HA -0.042 4.320 4.340 0.037 0.000 0.238 262 R C 2.235 178.517 176.300 -0.030 0.000 1.134 262 R CA 1.300 57.327 56.100 -0.122 0.000 0.975 262 R CB -0.524 29.583 30.300 -0.321 0.000 0.865 262 R HN 0.499 nan 8.270 nan 0.000 0.447 263 L N 0.721 121.869 121.223 -0.126 0.000 2.083 263 L HA -0.099 4.263 4.340 0.037 0.000 0.209 263 L C 0.286 177.044 176.870 -0.188 0.000 1.083 263 L CA 1.665 56.370 54.840 -0.224 0.000 0.752 263 L CB -0.082 41.680 42.059 -0.494 0.000 0.899 263 L HN -0.031 nan 8.230 nan 0.000 0.433 264 R N 0.475 120.885 120.500 -0.150 0.000 2.368 264 R HA 0.687 5.049 4.340 0.037 0.000 0.302 264 R C -0.614 175.600 176.300 -0.143 0.000 1.002 264 R CA 0.209 56.208 56.100 -0.169 0.000 0.929 264 R CB 1.190 31.380 30.300 -0.185 0.000 1.073 264 R HN 0.264 nan 8.270 nan 0.000 0.464 265 A N 2.109 124.854 122.820 -0.125 0.000 2.435 265 A HA 0.475 4.817 4.320 0.037 0.000 0.304 265 A C -0.690 176.869 177.584 -0.042 0.000 1.064 265 A CA -0.823 51.154 52.037 -0.100 0.000 0.727 265 A CB 1.421 20.372 19.000 -0.081 0.000 1.284 265 A HN 0.727 nan 8.150 nan 0.000 0.415 266 D N 0.172 120.566 120.400 -0.010 0.000 2.539 266 D HA 0.263 4.925 4.640 0.037 0.000 0.276 266 D C -0.020 176.341 176.300 0.102 0.000 1.206 266 D CA -0.216 53.819 54.000 0.058 0.000 1.081 266 D CB 0.058 40.880 40.800 0.037 0.000 1.142 266 D HN 0.316 nan 8.370 nan 0.000 0.595 267 D N -0.865 119.625 120.400 0.150 0.000 2.158 267 D HA -0.139 4.523 4.640 0.037 0.000 0.197 267 D C 1.289 177.649 176.300 0.101 0.000 0.995 267 D CA 1.470 55.572 54.000 0.170 0.000 0.846 267 D CB -0.065 40.812 40.800 0.128 0.000 0.941 267 D HN 0.232 nan 8.370 nan 0.000 0.456 268 K N -0.961 119.477 120.400 0.063 0.000 2.487 268 K HA 0.260 4.602 4.320 0.037 0.000 0.192 268 K C 1.179 177.796 176.600 0.028 0.000 1.027 268 K CA 0.586 56.897 56.287 0.039 0.000 1.054 268 K CB 0.402 32.917 32.500 0.025 0.000 0.824 268 K HN 0.183 nan 8.250 nan 0.000 0.510 269 G N 0.604 109.420 108.800 0.027 0.000 2.157 269 G HA2 -0.311 3.671 3.960 0.037 0.000 0.248 269 G HA3 -0.311 3.671 3.960 0.037 0.000 0.248 269 G C -0.072 174.813 174.900 -0.025 0.000 0.979 269 G CA 0.194 45.297 45.100 0.005 0.000 0.650 269 G HN 0.225 nan 8.290 nan 0.000 0.529 270 K N 1.200 121.585 120.400 -0.024 0.000 2.339 270 K HA 0.586 4.927 4.320 0.037 0.000 0.286 270 K C 0.846 177.382 176.600 -0.107 0.000 1.050 270 K CA -0.275 55.984 56.287 -0.047 0.000 0.956 270 K CB 0.261 32.753 32.500 -0.014 0.000 0.990 270 K HN 0.412 nan 8.250 nan 0.000 0.475 271 R N 2.874 123.247 120.500 -0.211 0.000 2.486 271 R HA 0.319 4.681 4.340 0.037 0.000 0.286 271 R C 0.211 176.227 176.300 -0.473 0.000 0.999 271 R CA -0.423 55.384 56.100 -0.488 0.000 0.993 271 R CB 0.820 30.596 30.300 -0.873 0.000 1.084 271 R HN 0.994 nan 8.270 nan 0.000 0.487 272 H N -0.459 118.572 119.070 -0.065 0.000 4.884 272 H HA -0.269 4.309 4.556 0.037 0.000 0.061 272 H C -0.582 174.556 175.328 -0.317 0.000 0.590 272 H CA 1.615 57.564 56.048 -0.165 0.000 0.961 272 H CB -1.056 28.671 29.762 -0.059 0.000 0.443 272 H HN 0.395 nan 8.280 nan 0.000 0.794 273 F N 3.208 123.127 119.950 -0.051 0.000 2.469 273 F HA 0.304 4.853 4.527 0.036 0.000 0.332 273 F C 0.619 176.369 175.800 -0.084 0.000 1.103 273 F CA -0.698 57.236 58.000 -0.111 0.000 0.979 273 F CB 1.079 39.990 39.000 -0.148 0.000 1.137 273 F HN 0.252 nan 8.300 nan 0.000 0.463 274 D N 0.234 120.682 120.400 0.080 0.000 2.398 274 D HA 0.073 4.735 4.640 0.037 0.000 0.264 274 D C 0.938 177.268 176.300 0.050 0.000 1.263 274 D CA -0.351 53.671 54.000 0.036 0.000 1.037 274 D CB 0.108 40.915 40.800 0.011 0.000 1.101 274 D HN 0.317 nan 8.370 nan 0.000 0.551 275 S N -1.195 114.523 115.700 0.030 0.000 2.453 275 S HA -0.056 4.436 4.470 0.037 0.000 0.231 275 S C 0.974 175.590 174.600 0.027 0.000 1.005 275 S CA 0.243 58.457 58.200 0.025 0.000 0.949 275 S CB -0.421 62.790 63.200 0.018 0.000 0.774 275 S HN 0.411 nan 8.310 nan 0.000 0.510 276 N N 0.899 119.619 118.700 0.033 0.000 2.313 276 N HA 0.156 4.918 4.740 0.037 0.000 0.207 276 N C 1.073 176.617 175.510 0.056 0.000 1.141 276 N CA 0.580 53.652 53.050 0.037 0.000 0.830 276 N CB 0.437 38.942 38.487 0.031 0.000 1.008 276 N HN 0.456 nan 8.380 nan 0.000 0.481 277 G N 1.108 109.949 108.800 0.069 0.000 2.153 277 G HA2 -0.317 3.665 3.960 0.037 0.000 0.252 277 G HA3 -0.317 3.665 3.960 0.037 0.000 0.252 277 G C 0.075 175.090 174.900 0.191 0.000 0.994 277 G CA -0.083 45.072 45.100 0.091 0.000 0.698 277 G HN 0.315 nan 8.290 nan 0.000 0.521 278 R N -0.637 119.962 120.500 0.164 0.000 2.407 278 R HA 0.511 4.873 4.340 0.037 0.000 0.303 278 R C 0.199 176.515 176.300 0.025 0.000 0.981 278 R CA -1.060 55.122 56.100 0.137 0.000 0.905 278 R CB 1.471 31.811 30.300 0.066 0.000 1.099 278 R HN 0.195 nan 8.270 nan 0.000 0.459 279 L N 3.707 124.850 121.223 -0.133 0.000 2.513 279 L HA 0.075 4.437 4.340 0.037 0.000 0.272 279 L C -0.251 176.411 176.870 -0.346 0.000 1.187 279 L CA 1.152 55.632 54.840 -0.600 0.000 0.895 279 L CB 0.259 41.946 42.059 -0.620 0.000 1.147 279 L HN 0.548 nan 8.230 nan 0.000 0.483 280 M N 4.226 123.600 119.600 -0.378 0.000 2.409 280 M HA 0.564 5.066 4.480 0.037 0.000 0.329 280 M C 0.932 177.065 176.300 -0.278 0.000 1.180 280 M CA 0.332 55.484 55.300 -0.247 0.000 1.053 280 M CB 1.288 33.772 32.600 -0.193 0.000 1.586 280 M HN 0.912 nan 8.290 nan 0.000 0.461 281 G N 1.573 110.236 108.800 -0.228 0.000 2.645 281 G HA2 -0.203 3.779 3.960 0.037 0.000 0.239 281 G HA3 -0.203 3.779 3.960 0.037 0.000 0.239 281 G C -0.267 174.508 174.900 -0.209 0.000 1.331 281 G CA -0.067 44.885 45.100 -0.247 0.000 0.890 281 G HN 0.781 nan 8.290 nan 0.000 0.572 282 D N -0.555 119.714 120.400 -0.219 0.000 2.423 282 D HA 0.268 4.930 4.640 0.037 0.000 0.208 282 D C 0.550 176.881 176.300 0.051 0.000 1.068 282 D CA 1.856 55.807 54.000 -0.081 0.000 0.860 282 D CB 0.601 41.369 40.800 -0.054 0.000 0.992 282 D HN 0.674 nan 8.370 nan 0.000 0.504 283 Y N -1.346 118.901 120.300 -0.088 0.000 2.565 283 Y HA 0.418 4.990 4.550 0.037 0.000 0.330 283 Y C -0.939 175.006 175.900 0.075 0.000 1.150 283 Y CA -1.307 56.823 58.100 0.050 0.000 1.055 283 Y CB 0.860 39.355 38.460 0.060 0.000 1.337 283 Y HN -0.391 nan 8.280 nan 0.000 0.457 284 E N 1.493 121.888 120.200 0.326 0.000 2.301 284 E HA 0.393 4.765 4.350 0.037 0.000 0.275 284 E C -0.386 176.485 176.600 0.453 0.000 1.030 284 E CA 0.356 56.857 56.400 0.168 0.000 0.852 284 E CB 1.546 31.334 29.700 0.146 0.000 1.060 284 E HN 0.837 nan 8.360 nan 0.000 0.401 285 S N 1.585 117.432 115.700 0.245 0.000 3.021 285 S HA 0.265 4.756 4.470 0.037 0.000 0.252 285 S C 0.902 175.683 174.600 0.303 0.000 0.996 285 S CA -0.102 58.348 58.200 0.416 0.000 1.084 285 S CB 0.445 63.817 63.200 0.287 0.000 1.021 285 S HN 0.438 nan 8.310 nan 0.000 0.566 286 G N 0.251 109.133 108.800 0.137 0.000 2.939 286 G HA2 0.159 4.141 3.960 0.037 0.000 0.210 286 G HA3 0.159 4.141 3.960 0.037 0.000 0.210 286 G C -0.016 174.886 174.900 0.004 0.000 1.160 286 G CA -0.219 44.869 45.100 -0.019 0.000 0.770 286 G HN 0.584 nan 8.290 nan 0.000 0.543 287 Y N 1.484 121.982 120.300 0.329 0.000 2.623 287 Y HA 0.267 4.840 4.550 0.037 0.000 0.341 287 Y C 0.631 176.751 175.900 0.367 0.000 1.292 287 Y CA -0.385 57.900 58.100 0.308 0.000 1.840 287 Y CB 0.165 38.820 38.460 0.325 0.000 1.865 287 Y HN 0.131 nan 8.280 nan 0.000 0.440 288 E N 2.986 123.447 120.200 0.436 0.000 2.109 288 E HA 0.292 4.664 4.350 0.037 0.000 0.278 288 E C 0.068 176.906 176.600 0.397 0.000 0.954 288 E CA -0.548 56.144 56.400 0.487 0.000 0.779 288 E CB 0.372 30.372 29.700 0.501 0.000 1.093 288 E HN 0.586 nan 8.360 nan 0.000 0.401 289 R N 2.134 122.852 120.500 0.364 0.000 3.758 289 R HA -0.230 4.132 4.340 0.037 0.000 0.299 289 R C -0.332 176.064 176.300 0.159 0.000 1.182 289 R CA 1.492 57.709 56.100 0.196 0.000 0.809 289 R CB -1.845 28.545 30.300 0.150 0.000 1.249 289 R HN 0.752 nan 8.270 nan 0.000 0.497 290 R N -0.936 119.696 120.500 0.219 0.000 2.716 290 R HA 0.702 5.064 4.340 0.037 0.000 0.271 290 R C -1.324 175.120 176.300 0.239 0.000 1.028 290 R CA -1.161 55.057 56.100 0.196 0.000 0.883 290 R CB 1.429 31.857 30.300 0.214 0.000 1.250 290 R HN -0.003 nan 8.270 nan 0.000 0.465 291 L N 0.895 122.162 121.223 0.073 0.000 2.393 291 L HA 0.623 4.985 4.340 0.037 0.000 0.260 291 L C -2.308 174.364 176.870 -0.330 0.000 1.002 291 L CA -2.377 52.313 54.840 -0.251 0.000 0.818 291 L CB 2.997 44.745 42.059 -0.518 0.000 1.369 291 L HN 0.610 nan 8.230 nan 0.000 0.412 292 P HA 0.048 nan 4.420 nan 0.000 0.272 292 P C -1.312 175.982 177.300 -0.011 0.000 1.223 292 P CA -0.224 62.637 63.100 -0.400 0.000 0.784 292 P CB 0.872 32.161 31.700 -0.685 0.000 0.923 293 D N 2.047 122.464 120.400 0.028 0.000 2.308 293 D HA 0.138 4.800 4.640 0.037 0.000 0.251 293 D C -1.581 174.748 176.300 0.047 0.000 1.127 293 D CA -1.929 52.111 54.000 0.068 0.000 0.876 293 D CB 0.653 41.476 40.800 0.039 0.000 1.176 293 D HN 0.108 nan 8.370 nan 0.000 0.446 294 P HA -0.085 nan 4.420 nan 0.000 0.226 294 P C 0.711 178.026 177.300 0.024 0.000 1.153 294 P CA 0.442 63.550 63.100 0.013 0.000 0.777 294 P CB 0.363 32.018 31.700 -0.075 0.000 0.794 295 V N -0.749 119.169 119.914 0.007 0.000 2.788 295 V HA 0.033 4.175 4.120 0.037 0.000 0.241 295 V C 1.867 177.965 176.094 0.007 0.000 1.083 295 V CA 1.325 63.633 62.300 0.013 0.000 1.103 295 V CB -0.511 31.312 31.823 0.000 0.000 0.800 295 V HN 0.044 nan 8.190 nan 0.000 0.476 296 K N -0.082 120.320 120.400 0.003 0.000 2.356 296 K HA 0.075 4.417 4.320 0.037 0.000 0.195 296 K C 0.145 176.739 176.600 -0.010 0.000 1.037 296 K CA 0.597 56.885 56.287 0.001 0.000 1.014 296 K CB 0.253 32.758 32.500 0.008 0.000 0.815 296 K HN 0.321 nan 8.250 nan 0.000 0.507 297 D N 0.854 121.238 120.400 -0.026 0.000 2.788 297 D HA 0.113 4.775 4.640 0.037 0.000 0.289 297 D C 0.830 177.052 176.300 -0.130 0.000 1.340 297 D CA 0.006 53.974 54.000 -0.053 0.000 0.831 297 D CB 0.436 41.213 40.800 -0.037 0.000 1.103 297 D HN 0.034 nan 8.370 nan 0.000 0.476 298 L N 0.659 121.804 121.223 -0.130 0.000 2.549 298 L HA -0.111 4.250 4.340 0.037 0.000 0.229 298 L C 2.465 179.153 176.870 -0.303 0.000 1.158 298 L CA 0.738 55.442 54.840 -0.226 0.000 0.842 298 L CB -0.281 41.686 42.059 -0.152 0.000 0.952 298 L HN 0.095 nan 8.230 nan 0.000 0.452 299 K N 0.662 120.911 120.400 -0.251 0.000 2.211 299 K HA -0.146 4.196 4.320 0.037 0.000 0.204 299 K C 1.775 177.888 176.600 -0.811 0.000 1.047 299 K CA 1.748 57.824 56.287 -0.351 0.000 0.935 299 K CB -0.665 31.747 32.500 -0.147 0.000 0.728 299 K HN 0.351 nan 8.250 nan 0.000 0.452 300 V N 0.361 119.853 119.914 -0.704 0.000 2.913 300 V HA -0.146 3.996 4.120 0.037 0.000 0.260 300 V C 2.273 177.882 176.094 -0.807 0.000 1.098 300 V CA 1.778 63.481 62.300 -0.995 0.000 1.121 300 V CB -1.170 30.164 31.823 -0.816 0.000 0.714 300 V HN 0.555 nan 8.190 nan 0.000 0.487 301 T N -2.348 111.879 114.554 -0.544 0.000 3.072 301 T HA -0.083 4.289 4.350 0.037 0.000 0.266 301 T C 1.705 176.270 174.700 -0.224 0.000 1.127 301 T CA 1.329 63.246 62.100 -0.304 0.000 1.107 301 T CB -0.403 68.152 68.868 -0.522 0.000 0.910 301 T HN 0.623 nan 8.240 nan 0.000 0.513 302 Q N 0.060 119.608 119.800 -0.420 0.000 2.389 302 Q HA 0.188 4.550 4.340 0.037 0.000 0.204 302 Q C -0.175 175.894 176.000 0.116 0.000 0.944 302 Q CA 0.245 55.960 55.803 -0.146 0.000 0.908 302 Q CB 0.121 28.792 28.738 -0.112 0.000 1.002 302 Q HN 0.915 nan 8.270 nan 0.000 0.493 303 W N -1.201 120.249 121.300 0.249 0.000 3.029 303 W HA 0.500 5.182 4.660 0.037 0.000 0.339 303 W C -1.217 175.527 176.519 0.374 0.000 1.198 303 W CA -1.299 56.208 57.345 0.270 0.000 1.148 303 W CB 0.471 30.091 29.460 0.268 0.000 1.451 303 W HN -0.327 nan 8.180 nan 0.000 0.564 304 D N 2.162 122.927 120.400 0.607 0.000 2.382 304 D HA 0.187 4.849 4.640 0.037 0.000 0.245 304 D C -0.120 176.662 176.300 0.804 0.000 1.120 304 D CA 0.712 55.027 54.000 0.525 0.000 0.890 304 D CB 0.623 41.624 40.800 0.336 0.000 1.201 304 D HN 0.576 nan 8.370 nan 0.000 0.433 305 W N 0.620 122.218 121.300 0.497 0.000 3.074 305 W HA 0.520 5.201 4.660 0.036 0.000 0.332 305 W C -1.458 175.354 176.519 0.489 0.000 1.253 305 W CA -0.874 56.816 57.345 0.576 0.000 1.180 305 W CB 1.094 30.943 29.460 0.649 0.000 1.445 305 W HN 0.293 nan 8.180 nan 0.000 0.573 306 E N 1.625 122.246 120.200 0.701 0.000 2.278 306 E HA 0.573 4.945 4.350 0.037 0.000 0.272 306 E C -1.319 175.665 176.600 0.640 0.000 0.890 306 E CA -0.456 56.206 56.400 0.437 0.000 0.770 306 E CB 2.237 32.213 29.700 0.460 0.000 1.212 306 E HN 0.642 nan 8.360 nan 0.000 0.415 307 A N 2.584 125.684 122.820 0.465 0.000 2.282 307 A HA 0.725 5.067 4.320 0.037 0.000 0.319 307 A C -0.203 177.625 177.584 0.405 0.000 1.121 307 A CA -0.464 51.898 52.037 0.542 0.000 0.836 307 A CB 0.485 19.775 19.000 0.482 0.000 1.146 307 A HN 0.802 nan 8.150 nan 0.000 0.494 308 C N 0.252 119.839 119.300 0.478 0.000 2.971 308 C HA 0.965 5.447 4.460 0.037 0.000 0.310 308 C C -0.481 174.786 174.990 0.461 0.000 1.285 308 C CA -0.789 58.524 59.018 0.492 0.000 1.593 308 C CB 0.525 28.682 27.740 0.695 0.000 2.076 308 C HN 1.232 nan 8.230 nan 0.000 0.472 309 M N 0.993 120.802 119.600 0.348 0.000 2.603 309 M HA 0.732 5.234 4.480 0.037 0.000 0.275 309 M C -0.626 175.500 176.300 -0.289 0.000 1.226 309 M CA -0.200 55.127 55.300 0.045 0.000 0.870 309 M CB 1.936 34.532 32.600 -0.006 0.000 1.716 309 M HN 0.872 nan 8.290 nan 0.000 0.482 310 T N -1.345 112.870 114.554 -0.565 0.000 2.952 310 T HA 0.640 5.012 4.350 0.037 0.000 0.286 310 T C 0.730 175.137 174.700 -0.489 0.000 1.024 310 T CA -0.908 60.759 62.100 -0.721 0.000 1.029 310 T CB 1.630 69.868 68.868 -1.050 0.000 1.094 310 T HN 0.714 nan 8.240 nan 0.000 0.515 311 I N 0.514 120.778 120.570 -0.510 0.000 2.296 311 I HA 0.124 4.316 4.170 0.037 0.000 0.242 311 I C -1.542 174.194 176.117 -0.635 0.000 1.087 311 I CA -0.368 60.639 61.300 -0.489 0.000 1.393 311 I CB -0.868 36.895 38.000 -0.395 0.000 1.093 311 I HN 0.439 nan 8.210 nan 0.000 0.421 312 P HA -0.002 nan 4.420 nan 0.000 0.289 312 P C 0.508 177.497 177.300 -0.519 0.000 1.299 312 P CA 0.002 62.608 63.100 -0.824 0.000 0.766 312 P CB 0.490 31.505 31.700 -1.142 0.000 1.226 313 E N -0.113 119.863 120.200 -0.374 0.000 2.085 313 E HA -0.222 4.149 4.350 0.037 0.000 0.194 313 E C 0.225 176.663 176.600 -0.270 0.000 0.994 313 E CA 1.320 57.575 56.400 -0.241 0.000 0.801 313 E CB -0.071 29.535 29.700 -0.155 0.000 0.743 313 E HN 0.249 nan 8.360 nan 0.000 0.453 314 N N 0.180 118.697 118.700 -0.306 0.000 2.946 314 N HA 0.057 4.819 4.740 0.037 0.000 0.213 314 N C -2.194 173.177 175.510 -0.232 0.000 1.440 314 N CA -0.245 52.648 53.050 -0.262 0.000 0.745 314 N CB 0.758 39.188 38.487 -0.095 0.000 1.471 314 N HN -0.021 nan 8.380 nan 0.000 0.569 315 Q N 1.310 120.867 119.800 -0.405 0.000 2.269 315 Q HA 0.259 4.620 4.340 0.037 0.000 0.263 315 Q C -0.122 175.664 176.000 -0.356 0.000 0.983 315 Q CA -0.338 55.344 55.803 -0.201 0.000 0.777 315 Q CB 1.126 29.789 28.738 -0.125 0.000 1.273 315 Q HN 0.475 nan 8.270 nan 0.000 0.440 316 W N 1.673 122.887 121.300 -0.143 0.000 2.846 316 W HA 0.269 4.953 4.660 0.039 0.000 0.273 316 W C 1.376 177.807 176.519 -0.146 0.000 1.081 316 W CA 0.501 57.617 57.345 -0.383 0.000 1.692 316 W CB -0.052 28.789 29.460 -1.032 0.000 1.106 316 W HN 0.637 nan 8.180 nan 0.000 0.577 317 G N -0.431 108.446 108.800 0.128 0.000 2.599 317 G HA2 0.116 4.098 3.960 0.037 0.000 0.264 317 G HA3 0.116 4.098 3.960 0.037 0.000 0.264 317 G C -1.474 173.706 174.900 0.466 0.000 1.200 317 G CA -0.641 44.676 45.100 0.361 0.000 0.896 317 G HN 0.036 nan 8.290 nan 0.000 0.536 318 Y N 1.161 121.748 120.300 0.478 0.000 2.729 318 Y HA 0.117 4.689 4.550 0.036 0.000 0.331 318 Y C 0.406 176.533 175.900 0.379 0.000 1.208 318 Y CA 0.241 58.565 58.100 0.372 0.000 1.521 318 Y CB 0.002 38.640 38.460 0.296 0.000 1.233 318 Y HN 0.472 nan 8.280 nan 0.000 0.539 319 H N 7.350 126.263 119.070 -0.261 0.000 2.481 319 H HA 0.190 4.768 4.556 0.037 0.000 0.333 319 H C 0.582 175.591 175.328 -0.532 0.000 1.066 319 H CA -0.474 55.483 56.048 -0.151 0.000 1.209 319 H CB 1.552 31.407 29.762 0.154 0.000 1.445 319 H HN 0.910 nan 8.280 nan 0.000 0.488 320 K N 2.342 122.576 120.400 -0.277 0.000 2.280 320 K HA -0.108 4.234 4.320 0.037 0.000 0.202 320 K C -0.152 176.502 176.600 0.089 0.000 1.047 320 K CA 1.207 57.442 56.287 -0.086 0.000 0.942 320 K CB 0.468 33.032 32.500 0.106 0.000 0.739 320 K HN 0.161 nan 8.250 nan 0.000 0.457 321 D N -0.476 120.162 120.400 0.396 0.000 2.420 321 D HA 0.092 4.753 4.640 0.037 0.000 0.255 321 D C -0.791 175.683 176.300 0.290 0.000 1.185 321 D CA -0.748 53.424 54.000 0.287 0.000 0.904 321 D CB 0.356 41.316 40.800 0.265 0.000 1.102 321 D HN 0.138 nan 8.370 nan 0.000 0.534 322 W N 2.058 123.329 121.300 -0.048 0.000 3.047 322 W HA 0.030 4.710 4.660 0.034 0.000 0.250 322 W C 2.192 178.645 176.519 -0.111 0.000 1.314 322 W CA 0.254 57.529 57.345 -0.117 0.000 1.540 322 W CB -0.467 28.930 29.460 -0.105 0.000 1.127 322 W HN 0.477 nan 8.180 nan 0.000 0.679 323 S N -0.615 115.159 115.700 0.123 0.000 2.515 323 S HA -0.100 4.392 4.470 0.037 0.000 0.231 323 S C 1.624 176.221 174.600 -0.004 0.000 0.987 323 S CA 0.704 58.932 58.200 0.047 0.000 0.936 323 S CB -0.552 62.680 63.200 0.054 0.000 0.766 323 S HN 0.279 nan 8.310 nan 0.000 0.528 324 L N 1.840 123.042 121.223 -0.036 0.000 2.552 324 L HA 0.188 4.550 4.340 0.037 0.000 0.227 324 L C 1.188 177.996 176.870 -0.104 0.000 1.146 324 L CA 0.378 55.175 54.840 -0.072 0.000 0.858 324 L CB -0.526 41.468 42.059 -0.107 0.000 0.969 324 L HN 0.573 nan 8.230 nan 0.000 0.451 325 S N -2.908 112.712 115.700 -0.133 0.000 2.656 325 S HA 0.318 4.810 4.470 0.037 0.000 0.273 325 S C -1.056 173.471 174.600 -0.121 0.000 1.168 325 S CA -0.834 57.291 58.200 -0.126 0.000 0.817 325 S CB 1.156 64.245 63.200 -0.184 0.000 1.146 325 S HN 0.018 nan 8.310 nan 0.000 0.475 326 Y N 1.343 121.535 120.300 -0.179 0.000 2.526 326 Y HA 0.512 5.081 4.550 0.032 0.000 0.330 326 Y C -0.572 175.181 175.900 -0.244 0.000 1.156 326 Y CA 0.140 58.139 58.100 -0.169 0.000 1.419 326 Y CB 0.581 38.960 38.460 -0.135 0.000 1.250 326 Y HN 0.565 nan 8.280 nan 0.000 0.540 327 V N 7.559 126.829 119.914 -1.073 0.000 2.357 327 V HA 0.261 4.402 4.120 0.037 0.000 0.284 327 V C -0.399 175.130 176.094 -0.941 0.000 1.018 327 V CA -1.309 60.492 62.300 -0.831 0.000 0.841 327 V CB 1.289 32.809 31.823 -0.504 0.000 0.991 327 V HN 0.674 nan 8.190 nan 0.000 0.437 328 K N 2.684 122.765 120.400 -0.531 0.000 2.382 328 K HA 0.313 4.655 4.320 0.037 0.000 0.275 328 K C 0.703 177.198 176.600 -0.175 0.000 1.009 328 K CA -0.112 56.033 56.287 -0.237 0.000 0.970 328 K CB 0.638 33.062 32.500 -0.126 0.000 0.934 328 K HN 0.868 nan 8.250 nan 0.000 0.479 329 T N -0.336 114.175 114.554 -0.071 0.000 2.849 329 T HA 0.161 4.533 4.350 0.037 0.000 0.284 329 T C -1.860 172.821 174.700 -0.032 0.000 1.004 329 T CA -1.859 60.220 62.100 -0.035 0.000 1.021 329 T CB 1.052 69.927 68.868 0.012 0.000 1.013 329 T HN 0.220 nan 8.240 nan 0.000 0.527 330 P HA -0.015 nan 4.420 nan 0.000 0.215 330 P C 1.591 178.856 177.300 -0.059 0.000 1.153 330 P CA 0.994 64.078 63.100 -0.027 0.000 0.853 330 P CB -0.106 31.598 31.700 0.006 0.000 0.788 331 I N -0.560 119.987 120.570 -0.038 0.000 2.315 331 I HA -0.220 3.972 4.170 0.037 0.000 0.248 331 I C 2.242 178.336 176.117 -0.039 0.000 1.117 331 I CA 1.434 62.707 61.300 -0.044 0.000 1.404 331 I CB -0.601 37.410 38.000 0.018 0.000 1.071 331 I HN -0.004 nan 8.210 nan 0.000 0.419 332 E N 0.165 120.348 120.200 -0.029 0.000 2.118 332 E HA -0.187 4.185 4.350 0.037 0.000 0.195 332 E C 2.291 178.838 176.600 -0.090 0.000 0.992 332 E CA 1.358 57.731 56.400 -0.044 0.000 0.804 332 E CB 0.001 29.704 29.700 0.006 0.000 0.741 332 E HN 0.333 nan 8.360 nan 0.000 0.458 333 V N 1.048 120.904 119.914 -0.096 0.000 2.379 333 V HA -0.206 3.936 4.120 0.037 0.000 0.245 333 V C 2.171 178.176 176.094 -0.149 0.000 1.044 333 V CA 1.271 63.501 62.300 -0.117 0.000 1.036 333 V CB -0.323 31.436 31.823 -0.108 0.000 0.664 333 V HN 0.236 nan 8.190 nan 0.000 0.453 334 I N 0.431 120.893 120.570 -0.181 0.000 2.264 334 I HA -0.257 3.935 4.170 0.037 0.000 0.248 334 I C 2.466 178.433 176.117 -0.250 0.000 1.111 334 I CA 1.872 63.011 61.300 -0.268 0.000 1.382 334 I CB -0.473 37.208 38.000 -0.533 0.000 1.060 334 I HN 0.393 nan 8.210 nan 0.000 0.418 335 D N 1.248 121.467 120.400 -0.302 0.000 2.104 335 D HA -0.213 4.449 4.640 0.037 0.000 0.194 335 D C 2.316 178.355 176.300 -0.435 0.000 0.994 335 D CA 1.558 55.160 54.000 -0.664 0.000 0.830 335 D CB 0.075 40.546 40.800 -0.547 0.000 0.959 335 D HN 0.300 nan 8.370 nan 0.000 0.452 336 R N -0.088 120.261 120.500 -0.250 0.000 2.081 336 R HA -0.051 4.311 4.340 0.037 0.000 0.235 336 R C 2.688 178.871 176.300 -0.195 0.000 1.131 336 R CA 0.869 56.856 56.100 -0.187 0.000 0.960 336 R CB -0.179 30.041 30.300 -0.132 0.000 0.856 336 R HN 0.300 nan 8.270 nan 0.000 0.436 337 I N 0.028 120.490 120.570 -0.180 0.000 2.127 337 I HA -0.285 3.907 4.170 0.037 0.000 0.241 337 I C 2.162 178.178 176.117 -0.168 0.000 1.075 337 I CA 1.280 62.492 61.300 -0.147 0.000 1.334 337 I CB -0.265 37.665 38.000 -0.116 0.000 1.040 337 I HN -0.020 nan 8.210 nan 0.000 0.405 338 V N 0.122 119.908 119.914 -0.213 0.000 2.427 338 V HA -0.330 3.812 4.120 0.037 0.000 0.248 338 V C 2.409 178.221 176.094 -0.469 0.000 1.051 338 V CA 2.202 64.374 62.300 -0.212 0.000 1.048 338 V CB -1.031 30.797 31.823 0.007 0.000 0.666 338 V HN 0.526 nan 8.190 nan 0.000 0.456 339 H N 0.392 118.899 119.070 -0.937 0.000 2.319 339 H HA -0.235 4.342 4.556 0.036 0.000 0.297 339 H C 2.268 177.443 175.328 -0.255 0.000 1.097 339 H CA 1.641 57.182 56.048 -0.845 0.000 1.285 339 H CB 0.056 29.471 29.762 -0.579 0.000 1.368 339 H HN 0.418 nan 8.280 nan 0.000 0.495 340 A N 0.267 123.062 122.820 -0.041 0.000 1.865 340 A HA -0.159 4.183 4.320 0.037 0.000 0.217 340 A C 2.675 180.217 177.584 -0.070 0.000 1.191 340 A CA 1.827 53.847 52.037 -0.029 0.000 0.623 340 A CB -0.951 17.938 19.000 -0.185 0.000 0.826 340 A HN 0.343 nan 8.150 nan 0.000 0.444 341 V N 1.048 120.912 119.914 -0.084 0.000 2.407 341 V HA -0.237 3.905 4.120 0.037 0.000 0.248 341 V C 2.944 179.092 176.094 0.090 0.000 1.055 341 V CA 2.291 64.570 62.300 -0.035 0.000 1.049 341 V CB -0.979 30.828 31.823 -0.027 0.000 0.662 341 V HN 0.839 nan 8.190 nan 0.000 0.455 342 S N -0.312 115.460 115.700 0.118 0.000 2.440 342 S HA -0.137 4.355 4.470 0.037 0.000 0.238 342 S C 1.510 176.330 174.600 0.367 0.000 1.010 342 S CA 1.523 59.871 58.200 0.247 0.000 0.972 342 S CB -0.436 62.910 63.200 0.244 0.000 0.774 342 S HN 0.598 nan 8.310 nan 0.000 0.501 343 M N 0.704 120.507 119.600 0.337 0.000 2.576 343 M HA 0.359 4.860 4.480 0.037 0.000 0.322 343 M C 1.061 177.617 176.300 0.427 0.000 1.184 343 M CA 0.286 55.806 55.300 0.366 0.000 0.967 343 M CB 0.893 33.738 32.600 0.409 0.000 1.372 343 M HN 0.483 nan 8.290 nan 0.000 0.509 344 G N 0.625 109.580 108.800 0.257 0.000 2.147 344 G HA2 -0.175 3.807 3.960 0.037 0.000 0.244 344 G HA3 -0.175 3.807 3.960 0.037 0.000 0.244 344 G C 0.061 174.835 174.900 -0.211 0.000 1.005 344 G CA -0.041 45.149 45.100 0.150 0.000 0.713 344 G HN 0.641 nan 8.290 nan 0.000 0.515 345 G N -0.811 107.586 108.800 -0.672 0.000 2.498 345 G HA2 0.618 4.600 3.960 0.037 0.000 0.312 345 G HA3 0.618 4.600 3.960 0.037 0.000 0.312 345 G C -0.430 174.029 174.900 -0.735 0.000 1.230 345 G CA -0.732 43.431 45.100 -1.562 0.000 0.968 345 G HN 0.237 nan 8.290 nan 0.000 0.481 346 N N -0.467 117.924 118.700 -0.514 0.000 2.483 346 N HA 0.627 5.389 4.740 0.037 0.000 0.269 346 N C -0.280 175.129 175.510 -0.169 0.000 1.209 346 N CA -0.338 52.577 53.050 -0.225 0.000 0.969 346 N CB 1.553 39.975 38.487 -0.107 0.000 1.173 346 N HN 0.451 nan 8.380 nan 0.000 0.475 347 M N 0.828 120.378 119.600 -0.083 0.000 2.393 347 M HA 0.506 5.008 4.480 0.037 0.000 0.299 347 M C -1.962 174.300 176.300 -0.064 0.000 1.103 347 M CA -0.831 54.445 55.300 -0.039 0.000 0.910 347 M CB 1.662 34.223 32.600 -0.065 0.000 1.659 347 M HN 0.174 nan 8.290 nan 0.000 0.445 348 V N 5.279 125.186 119.914 -0.012 0.000 2.407 348 V HA 0.577 4.718 4.120 0.037 0.000 0.291 348 V C -0.829 175.317 176.094 0.088 0.000 1.018 348 V CA -0.908 61.346 62.300 -0.077 0.000 0.842 348 V CB 1.483 33.202 31.823 -0.174 0.000 0.996 348 V HN 0.679 nan 8.190 nan 0.000 0.426 349 V N 4.102 124.039 119.914 0.038 0.000 2.383 349 V HA 0.322 4.464 4.120 0.037 0.000 0.275 349 V C 0.290 176.418 176.094 0.058 0.000 1.036 349 V CA -0.517 61.791 62.300 0.014 0.000 0.889 349 V CB 1.421 33.208 31.823 -0.061 0.000 0.985 349 V HN 0.940 nan 8.190 nan 0.000 0.459 350 N N 3.554 122.261 118.700 0.011 0.000 2.514 350 N HA 0.482 5.244 4.740 0.037 0.000 0.277 350 N C -1.217 174.124 175.510 -0.282 0.000 1.126 350 N CA -0.096 53.025 53.050 0.118 0.000 0.978 350 N CB 0.533 39.122 38.487 0.170 0.000 1.106 350 N HN 0.424 nan 8.380 nan 0.000 0.461 351 F N 0.495 120.617 119.950 0.286 0.000 2.532 351 F HA 0.508 5.056 4.527 0.035 0.000 0.321 351 F C 0.942 176.955 175.800 0.354 0.000 1.089 351 F CA -0.947 57.232 58.000 0.299 0.000 0.926 351 F CB 2.410 41.581 39.000 0.284 0.000 1.168 351 F HN 0.516 nan 8.300 nan 0.000 0.459 352 G N 3.209 112.305 108.800 0.493 0.000 3.302 352 G HA2 0.529 4.511 3.960 0.037 0.000 0.338 352 G HA3 0.529 4.511 3.960 0.037 0.000 0.338 352 G C -3.096 172.014 174.900 0.351 0.000 1.405 352 G CA -1.611 43.771 45.100 0.469 0.000 1.090 352 G HN 0.197 nan 8.290 nan 0.000 0.482 353 P HA 0.055 nan 4.420 nan 0.000 0.269 353 P C 0.284 177.466 177.300 -0.197 0.000 1.215 353 P CA -0.009 62.766 63.100 -0.542 0.000 0.780 353 P CB 0.786 31.657 31.700 -1.381 0.000 0.898 354 Q N 0.850 120.422 119.800 -0.380 0.000 2.454 354 Q HA 0.208 4.570 4.340 0.037 0.000 0.247 354 Q C 1.564 177.515 176.000 -0.080 0.000 1.028 354 Q CA -0.096 55.398 55.803 -0.515 0.000 0.910 354 Q CB 0.220 28.627 28.738 -0.551 0.000 1.276 354 Q HN 0.471 nan 8.270 nan 0.000 0.489 355 A N 1.957 124.686 122.820 -0.151 0.000 2.024 355 A HA -0.230 4.112 4.320 0.037 0.000 0.220 355 A C 1.302 178.778 177.584 -0.179 0.000 1.164 355 A CA 2.058 54.039 52.037 -0.093 0.000 0.643 355 A CB -0.524 18.384 19.000 -0.153 0.000 0.806 355 A HN 0.893 nan 8.150 nan 0.000 0.451 356 D N -2.423 117.883 120.400 -0.156 0.000 2.349 356 D HA 0.271 4.933 4.640 0.037 0.000 0.224 356 D C 1.168 177.439 176.300 -0.049 0.000 1.029 356 D CA 0.977 54.892 54.000 -0.141 0.000 0.879 356 D CB -0.564 40.165 40.800 -0.119 0.000 0.906 356 D HN 0.818 nan 8.370 nan 0.000 0.528 357 G N -0.288 108.547 108.800 0.059 0.000 2.175 357 G HA2 -0.243 3.739 3.960 0.037 0.000 0.244 357 G HA3 -0.243 3.739 3.960 0.037 0.000 0.244 357 G C -0.199 174.760 174.900 0.098 0.000 0.982 357 G CA 0.163 45.363 45.100 0.168 0.000 0.641 357 G HN 0.581 nan 8.290 nan 0.000 0.527 358 D N -0.746 119.583 120.400 -0.118 0.000 2.384 358 D HA 0.716 5.378 4.640 0.037 0.000 0.250 358 D C -0.178 175.850 176.300 -0.455 0.000 1.029 358 D CA -0.755 53.150 54.000 -0.159 0.000 0.990 358 D CB 0.767 41.539 40.800 -0.048 0.000 1.175 358 D HN -0.048 nan 8.370 nan 0.000 0.532 359 F N 0.726 120.552 119.950 -0.207 0.000 2.422 359 F HA 0.364 4.913 4.527 0.037 0.000 0.333 359 F C 1.147 176.881 175.800 -0.110 0.000 1.095 359 F CA -0.978 56.905 58.000 -0.195 0.000 1.038 359 F CB 1.024 39.873 39.000 -0.252 0.000 1.156 359 F HN 0.159 nan 8.300 nan 0.000 0.483 360 R N 2.909 123.459 120.500 0.082 0.000 2.811 360 R HA 0.132 4.494 4.340 0.037 0.000 0.265 360 R C -2.258 174.049 176.300 0.011 0.000 1.026 360 R CA -1.008 55.099 56.100 0.011 0.000 1.142 360 R CB -0.378 29.866 30.300 -0.094 0.000 1.027 360 R HN 0.285 nan 8.270 nan 0.000 0.465 361 P HA -0.133 nan 4.420 nan 0.000 0.217 361 P C 0.435 177.741 177.300 0.009 0.000 1.150 361 P CA 1.329 64.429 63.100 -0.000 0.000 0.832 361 P CB 0.136 31.834 31.700 -0.005 0.000 0.787 362 E N -0.074 120.113 120.200 -0.022 0.000 2.110 362 E HA -0.170 4.202 4.350 0.037 0.000 0.193 362 E C 1.946 178.613 176.600 0.113 0.000 0.988 362 E CA 1.106 57.534 56.400 0.048 0.000 0.804 362 E CB -0.648 29.103 29.700 0.084 0.000 0.745 362 E HN 0.428 nan 8.360 nan 0.000 0.458 363 E N 0.693 120.961 120.200 0.114 0.000 2.072 363 E HA -0.116 4.256 4.350 0.037 0.000 0.190 363 E C 1.883 178.594 176.600 0.184 0.000 0.982 363 E CA 0.761 57.319 56.400 0.263 0.000 0.803 363 E CB -0.010 29.949 29.700 0.431 0.000 0.755 363 E HN 0.156 nan 8.360 nan 0.000 0.453 364 K N 0.714 121.153 120.400 0.065 0.000 2.063 364 K HA -0.149 4.193 4.320 0.037 0.000 0.208 364 K C 2.229 178.836 176.600 0.011 0.000 1.048 364 K CA 1.188 57.462 56.287 -0.022 0.000 0.928 364 K CB -0.180 32.308 32.500 -0.019 0.000 0.713 364 K HN 0.042 nan 8.250 nan 0.000 0.442 365 A N 1.274 124.118 122.820 0.040 0.000 1.908 365 A HA -0.220 4.122 4.320 0.037 0.000 0.218 365 A C 2.137 179.757 177.584 0.060 0.000 1.181 365 A CA 1.776 53.839 52.037 0.044 0.000 0.627 365 A CB -0.433 18.595 19.000 0.046 0.000 0.818 365 A HN 0.304 nan 8.150 nan 0.000 0.445 366 M N 0.222 119.877 119.600 0.091 0.000 2.099 366 M HA 0.031 4.533 4.480 0.037 0.000 0.262 366 M C 2.130 178.501 176.300 0.118 0.000 1.067 366 M CA 1.943 57.304 55.300 0.101 0.000 1.124 366 M CB -0.597 32.070 32.600 0.112 0.000 1.353 366 M HN 0.327 nan 8.290 nan 0.000 0.410 367 A N -1.081 121.822 122.820 0.139 0.000 1.933 367 A HA -0.125 4.217 4.320 0.037 0.000 0.218 367 A C 2.184 179.785 177.584 0.028 0.000 1.175 367 A CA 2.220 54.301 52.037 0.074 0.000 0.628 367 A CB -1.390 17.542 19.000 -0.113 0.000 0.814 367 A HN 0.599 nan 8.150 nan 0.000 0.444 368 T N 0.222 114.787 114.554 0.018 0.000 2.737 368 T HA 0.022 4.394 4.350 0.037 0.000 0.265 368 T C 2.264 176.997 174.700 0.055 0.000 1.038 368 T CA 1.521 63.633 62.100 0.020 0.000 1.144 368 T CB -0.441 68.434 68.868 0.012 0.000 0.866 368 T HN 0.581 nan 8.240 nan 0.000 0.434 369 A N 1.255 124.116 122.820 0.068 0.000 1.877 369 A HA -0.010 4.332 4.320 0.037 0.000 0.216 369 A C 2.296 179.960 177.584 0.134 0.000 1.186 369 A CA 1.190 53.283 52.037 0.094 0.000 0.620 369 A CB -0.821 18.225 19.000 0.077 0.000 0.822 369 A HN 0.517 nan 8.150 nan 0.000 0.443 370 I N -0.261 120.377 120.570 0.113 0.000 2.208 370 I HA -0.231 3.961 4.170 0.037 0.000 0.245 370 I C 2.692 178.923 176.117 0.191 0.000 1.097 370 I CA 1.201 62.587 61.300 0.144 0.000 1.363 370 I CB -0.709 37.351 38.000 0.100 0.000 1.051 370 I HN 0.410 nan 8.210 nan 0.000 0.413 371 G N 0.736 109.613 108.800 0.128 0.000 2.418 371 G HA2 -0.286 3.696 3.960 0.037 0.000 0.217 371 G HA3 -0.286 3.696 3.960 0.037 0.000 0.217 371 G C 1.695 176.663 174.900 0.115 0.000 1.158 371 G CA 0.806 45.972 45.100 0.110 0.000 0.771 371 G HN 0.306 nan 8.290 nan 0.000 0.545 372 K N -0.757 119.712 120.400 0.116 0.000 2.044 372 K HA -0.195 4.147 4.320 0.037 0.000 0.210 372 K C 2.142 178.816 176.600 0.125 0.000 1.049 372 K CA 1.588 57.933 56.287 0.096 0.000 0.927 372 K CB -0.356 32.208 32.500 0.108 0.000 0.713 372 K HN 0.437 nan 8.250 nan 0.000 0.443 373 W N 0.697 122.031 121.300 0.056 0.000 2.379 373 W HA -0.176 4.502 4.660 0.030 0.000 0.307 373 W C 1.860 178.438 176.519 0.098 0.000 1.200 373 W CA 1.211 58.630 57.345 0.123 0.000 1.297 373 W CB 0.056 29.604 29.460 0.147 0.000 1.140 373 W HN 0.061 nan 8.180 nan 0.000 0.507 374 M N -0.069 119.712 119.600 0.301 0.000 2.229 374 M HA -0.160 4.341 4.480 0.037 0.000 0.264 374 M C 1.714 178.017 176.300 0.006 0.000 1.063 374 M CA 1.611 56.999 55.300 0.146 0.000 1.114 374 M CB -1.972 30.754 32.600 0.211 0.000 1.387 374 M HN 0.177 nan 8.290 nan 0.000 0.420 375 N N 0.501 119.194 118.700 -0.012 0.000 2.104 375 N HA -0.139 4.622 4.740 0.037 0.000 0.190 375 N C 1.767 177.155 175.510 -0.204 0.000 1.024 375 N CA 1.453 54.464 53.050 -0.065 0.000 0.853 375 N CB 0.144 38.595 38.487 -0.060 0.000 1.008 375 N HN 0.288 nan 8.380 nan 0.000 0.424 376 R N -1.646 118.617 120.500 -0.395 0.000 2.062 376 R HA 0.005 4.367 4.340 0.037 0.000 0.226 376 R C 0.966 176.767 176.300 -0.831 0.000 1.125 376 R CA 1.298 56.965 56.100 -0.722 0.000 0.966 376 R CB -0.094 29.497 30.300 -1.181 0.000 0.861 376 R HN 0.363 nan 8.270 nan 0.000 0.433 377 Y N -1.223 118.714 120.300 -0.605 0.000 2.481 377 Y HA 0.313 4.883 4.550 0.034 0.000 0.247 377 Y C 1.949 177.533 175.900 -0.528 0.000 1.151 377 Y CA -0.195 57.463 58.100 -0.736 0.000 1.238 377 Y CB 0.080 37.657 38.460 -1.473 0.000 1.179 377 Y HN 0.101 nan 8.280 nan 0.000 0.524 378 G N 0.583 109.233 108.800 -0.250 0.000 2.479 378 G HA2 -0.325 3.657 3.960 0.037 0.000 0.220 378 G HA3 -0.325 3.657 3.960 0.037 0.000 0.220 378 G C 1.728 176.520 174.900 -0.179 0.000 1.115 378 G CA 1.002 45.956 45.100 -0.242 0.000 0.757 378 G HN 0.356 nan 8.290 nan 0.000 0.560 379 K N 0.593 120.905 120.400 -0.147 0.000 2.160 379 K HA -0.016 4.326 4.320 0.037 0.000 0.206 379 K C 2.342 178.645 176.600 -0.495 0.000 1.047 379 K CA 1.289 57.458 56.287 -0.195 0.000 0.930 379 K CB -0.237 32.155 32.500 -0.180 0.000 0.720 379 K HN 0.235 nan 8.250 nan 0.000 0.450 380 A N -0.210 122.243 122.820 -0.611 0.000 2.259 380 A HA 0.128 4.470 4.320 0.037 0.000 0.208 380 A C 1.309 178.753 177.584 -0.233 0.000 1.201 380 A CA 0.332 51.953 52.037 -0.695 0.000 0.824 380 A CB 0.279 19.017 19.000 -0.437 0.000 0.838 380 A HN 0.152 nan 8.150 nan 0.000 0.485 381 V N -2.310 117.473 119.914 -0.219 0.000 3.278 381 V HA 0.122 4.264 4.120 0.037 0.000 0.215 381 V C 0.226 176.239 176.094 -0.134 0.000 1.287 381 V CA -0.178 62.009 62.300 -0.188 0.000 1.302 381 V CB -0.818 30.812 31.823 -0.322 0.000 1.228 381 V HN 0.383 nan 8.190 nan 0.000 0.523 382 Y N 1.171 121.466 120.300 -0.007 0.000 2.620 382 Y HA 0.413 4.985 4.550 0.037 0.000 0.330 382 Y C 1.196 177.100 175.900 0.007 0.000 1.186 382 Y CA 0.107 58.205 58.100 -0.003 0.000 1.467 382 Y CB -0.402 38.051 38.460 -0.011 0.000 1.262 382 Y HN 0.425 nan 8.280 nan 0.000 0.550 383 A N 0.566 123.492 122.820 0.177 0.000 2.847 383 A HA -0.246 4.096 4.320 0.037 0.000 0.263 383 A C 0.145 177.800 177.584 0.119 0.000 1.391 383 A CA 0.662 52.773 52.037 0.123 0.000 0.866 383 A CB -2.156 16.913 19.000 0.115 0.000 1.057 383 A HN 0.661 nan 8.150 nan 0.000 0.673 384 C N -0.555 118.809 119.300 0.108 0.000 2.407 384 C HA 0.925 5.407 4.460 0.037 0.000 0.366 384 C C 0.442 175.503 174.990 0.118 0.000 1.213 384 C CA -0.193 58.902 59.018 0.129 0.000 2.011 384 C CB 1.701 29.520 27.740 0.131 0.000 2.306 384 C HN 0.732 nan 8.230 nan 0.000 0.527 385 D N -2.028 118.460 120.400 0.147 0.000 2.759 385 D HA 0.228 4.889 4.640 0.037 0.000 0.321 385 D C -1.517 174.917 176.300 0.225 0.000 1.267 385 D CA -0.420 53.681 54.000 0.168 0.000 0.933 385 D CB 0.948 41.844 40.800 0.159 0.000 1.431 385 D HN 0.478 nan 8.370 nan 0.000 0.504 386 Y N 1.133 121.505 120.300 0.120 0.000 2.620 386 Y HA 0.330 4.901 4.550 0.036 0.000 0.330 386 Y C 0.725 176.695 175.900 0.117 0.000 1.186 386 Y CA 0.406 58.586 58.100 0.133 0.000 1.467 386 Y CB 0.838 39.376 38.460 0.130 0.000 1.262 386 Y HN 0.337 nan 8.280 nan 0.000 0.550 387 A N 4.433 127.021 122.820 -0.387 0.000 2.195 387 A HA 0.303 4.645 4.320 0.037 0.000 0.210 387 A C 1.810 179.113 177.584 -0.470 0.000 1.165 387 A CA 0.505 52.319 52.037 -0.371 0.000 0.806 387 A CB -1.000 17.807 19.000 -0.322 0.000 0.847 387 A HN 1.782 nan 8.150 nan 0.000 0.482 388 G N -1.646 106.436 108.800 -1.196 0.000 2.168 388 G HA2 -0.264 3.718 3.960 0.037 0.000 0.257 388 G HA3 -0.264 3.718 3.960 0.037 0.000 0.257 388 G C -0.117 174.729 174.900 -0.091 0.000 0.997 388 G CA 0.485 45.227 45.100 -0.597 0.000 0.708 388 G HN 0.281 nan 8.290 nan 0.000 0.520 389 F N 0.934 120.630 119.950 -0.424 0.000 2.397 389 F HA 0.489 5.038 4.527 0.037 0.000 0.331 389 F C 1.022 176.750 175.800 -0.119 0.000 1.090 389 F CA -1.688 56.080 58.000 -0.387 0.000 1.065 389 F CB 0.921 39.299 39.000 -1.037 0.000 1.184 389 F HN 0.105 nan 8.300 nan 0.000 0.499 390 E N 1.339 121.594 120.200 0.092 0.000 2.415 390 E HA -0.014 4.358 4.350 0.037 0.000 0.263 390 E C -0.284 176.454 176.600 0.231 0.000 0.995 390 E CA -0.209 56.273 56.400 0.136 0.000 0.915 390 E CB 0.545 30.290 29.700 0.074 0.000 0.951 390 E HN 0.253 nan 8.360 nan 0.000 0.449 391 K N 3.104 123.591 120.400 0.144 0.000 2.489 391 K HA -0.075 4.267 4.320 0.037 0.000 0.278 391 K C -0.459 176.070 176.600 -0.119 0.000 1.000 391 K CA 0.601 56.902 56.287 0.023 0.000 1.012 391 K CB 0.481 32.953 32.500 -0.048 0.000 0.903 391 K HN 0.263 nan 8.250 nan 0.000 0.485 392 Q N 2.642 122.191 119.800 -0.418 0.000 2.416 392 Q HA 0.188 4.550 4.340 0.037 0.000 0.279 392 Q C -0.087 175.429 176.000 -0.807 0.000 1.101 392 Q CA -0.705 54.748 55.803 -0.583 0.000 0.830 392 Q CB 1.506 29.828 28.738 -0.693 0.000 1.402 392 Q HN 0.632 nan 8.270 nan 0.000 0.445 393 D N 0.530 120.604 120.400 -0.543 0.000 2.219 393 D HA -0.118 4.544 4.640 0.037 0.000 0.205 393 D C 1.636 177.718 176.300 -0.364 0.000 0.970 393 D CA 0.979 54.756 54.000 -0.372 0.000 0.851 393 D CB 0.123 40.831 40.800 -0.154 0.000 0.943 393 D HN 0.638 nan 8.370 nan 0.000 0.488 394 W N 0.790 122.000 121.300 -0.150 0.000 2.595 394 W HA 0.284 4.963 4.660 0.033 0.000 0.257 394 W C 0.706 177.105 176.519 -0.199 0.000 1.267 394 W CA 0.540 57.791 57.345 -0.156 0.000 1.300 394 W CB -0.216 29.157 29.460 -0.146 0.000 1.120 394 W HN -0.012 nan 8.180 nan 0.000 0.618 395 G N 0.297 108.796 108.800 -0.502 0.000 2.534 395 G HA2 0.220 4.202 3.960 0.037 0.000 0.142 395 G HA3 0.220 4.202 3.960 0.037 0.000 0.142 395 G C -2.069 172.247 174.900 -0.974 0.000 1.178 395 G CA -0.938 43.877 45.100 -0.476 0.000 1.037 395 G HN 0.079 nan 8.290 nan 0.000 0.474 396 Y N -0.377 119.878 120.300 -0.075 0.000 2.499 396 Y HA 0.739 5.310 4.550 0.035 0.000 0.347 396 Y C -0.677 175.219 175.900 -0.008 0.000 0.987 396 Y CA -0.841 57.206 58.100 -0.089 0.000 1.044 396 Y CB 1.864 40.363 38.460 0.066 0.000 1.245 396 Y HN 0.523 nan 8.280 nan 0.000 0.461 397 Y N 0.627 121.087 120.300 0.266 0.000 2.334 397 Y HA 0.561 5.134 4.550 0.040 0.000 0.328 397 Y C 0.576 176.587 175.900 0.185 0.000 1.130 397 Y CA -0.707 57.510 58.100 0.194 0.000 1.163 397 Y CB 1.711 40.169 38.460 -0.002 0.000 1.207 397 Y HN 0.587 nan 8.280 nan 0.000 0.471 398 T N 0.402 115.163 114.554 0.345 0.000 2.906 398 T HA 0.610 4.982 4.350 0.037 0.000 0.295 398 T C -1.077 173.770 174.700 0.246 0.000 1.075 398 T CA -1.255 61.013 62.100 0.280 0.000 1.005 398 T CB 2.052 71.077 68.868 0.262 0.000 1.136 398 T HN 0.700 nan 8.240 nan 0.000 0.498 399 R N 0.870 121.475 120.500 0.175 0.000 2.387 399 R HA 0.642 5.004 4.340 0.037 0.000 0.314 399 R C 0.461 176.865 176.300 0.172 0.000 0.958 399 R CA -0.525 55.628 56.100 0.088 0.000 0.846 399 R CB 1.033 31.341 30.300 0.014 0.000 1.147 399 R HN 0.987 nan 8.270 nan 0.000 0.447 400 G N 1.882 110.786 108.800 0.174 0.000 2.580 400 G HA2 0.100 4.082 3.960 0.037 0.000 0.278 400 G HA3 0.100 4.082 3.960 0.037 0.000 0.278 400 G C 0.081 175.056 174.900 0.125 0.000 1.212 400 G CA -0.571 44.679 45.100 0.250 0.000 0.939 400 G HN 0.704 nan 8.290 nan 0.000 0.513 401 K N -0.541 119.933 120.400 0.124 0.000 2.147 401 K HA -0.087 4.255 4.320 0.037 0.000 0.205 401 K C 1.133 177.768 176.600 0.057 0.000 1.049 401 K CA 1.272 57.609 56.287 0.084 0.000 0.936 401 K CB -0.049 32.498 32.500 0.079 0.000 0.722 401 K HN 0.471 nan 8.250 nan 0.000 0.446 402 N N 1.391 120.120 118.700 0.049 0.000 2.455 402 N HA -0.000 4.762 4.740 0.037 0.000 0.258 402 N C -1.048 174.459 175.510 -0.005 0.000 1.158 402 N CA -0.235 52.828 53.050 0.022 0.000 0.893 402 N CB 0.624 39.124 38.487 0.021 0.000 1.173 402 N HN 0.001 nan 8.380 nan 0.000 0.503 403 D N 0.786 121.183 120.400 -0.006 0.000 2.882 403 D HA -0.165 4.497 4.640 0.037 0.000 0.229 403 D C -0.513 175.730 176.300 -0.096 0.000 1.167 403 D CA 1.260 55.241 54.000 -0.032 0.000 0.759 403 D CB -1.012 39.779 40.800 -0.015 0.000 1.088 403 D HN 0.483 nan 8.370 nan 0.000 0.425 404 E N -0.664 119.446 120.200 -0.151 0.000 2.392 404 E HA 0.328 4.700 4.350 0.037 0.000 0.264 404 E C 0.187 176.525 176.600 -0.436 0.000 1.024 404 E CA -0.109 56.084 56.400 -0.344 0.000 0.903 404 E CB 0.947 30.309 29.700 -0.564 0.000 0.963 404 E HN -0.029 nan 8.360 nan 0.000 0.432 405 V N 3.844 123.475 119.914 -0.471 0.000 2.378 405 V HA 0.241 4.382 4.120 0.037 0.000 0.288 405 V C -1.130 174.736 176.094 -0.380 0.000 1.016 405 V CA -0.768 61.297 62.300 -0.392 0.000 0.840 405 V CB 0.229 31.805 31.823 -0.413 0.000 0.994 405 V HN 0.549 nan 8.190 nan 0.000 0.431 406 Y N 4.411 124.718 120.300 0.012 0.000 2.330 406 Y HA 0.585 5.157 4.550 0.036 0.000 0.336 406 Y C 0.453 176.398 175.900 0.075 0.000 1.036 406 Y CA -0.800 57.321 58.100 0.035 0.000 1.125 406 Y CB 1.451 39.940 38.460 0.048 0.000 1.194 406 Y HN 0.498 nan 8.280 nan 0.000 0.469 407 M N 4.293 123.972 119.600 0.132 0.000 2.077 407 M HA 0.369 4.871 4.480 0.037 0.000 0.348 407 M C -1.081 175.207 176.300 -0.021 0.000 1.252 407 M CA -0.569 54.720 55.300 -0.018 0.000 1.096 407 M CB 0.564 32.929 32.600 -0.393 0.000 1.568 407 M HN 0.285 nan 8.290 nan 0.000 0.456 408 V N 4.942 124.946 119.914 0.150 0.000 2.318 408 V HA 0.292 4.434 4.120 0.037 0.000 0.271 408 V C -0.024 176.098 176.094 0.046 0.000 1.030 408 V CA -0.820 61.517 62.300 0.062 0.000 0.844 408 V CB 0.985 32.977 31.823 0.283 0.000 1.015 408 V HN 0.571 nan 8.190 nan 0.000 0.460 409 V N 5.770 125.431 119.914 -0.422 0.000 2.364 409 V HA 0.352 4.494 4.120 0.037 0.000 0.272 409 V C 0.292 176.082 176.094 -0.506 0.000 1.036 409 V CA 0.141 62.182 62.300 -0.431 0.000 0.880 409 V CB 0.764 31.973 31.823 -1.023 0.000 0.991 409 V HN 0.796 nan 8.190 nan 0.000 0.460 410 F N 1.687 121.586 119.950 -0.084 0.000 2.694 410 F HA 0.327 4.875 4.527 0.034 0.000 0.292 410 F C 1.006 176.778 175.800 -0.047 0.000 1.121 410 F CA -0.022 57.942 58.000 -0.059 0.000 1.352 410 F CB 0.625 39.604 39.000 -0.036 0.000 1.107 410 F HN 0.429 nan 8.300 nan 0.000 0.597 411 N N 1.122 119.891 118.700 0.115 0.000 2.531 411 N HA 0.153 4.915 4.740 0.037 0.000 0.268 411 N C -1.037 174.497 175.510 0.040 0.000 1.023 411 N CA -0.301 52.787 53.050 0.063 0.000 0.896 411 N CB 1.549 40.062 38.487 0.044 0.000 1.233 411 N HN -0.008 nan 8.380 nan 0.000 0.512 412 Q N 3.128 122.916 119.800 -0.019 0.000 2.307 412 Q HA 0.303 4.665 4.340 0.037 0.000 0.259 412 Q C -2.287 173.627 176.000 -0.144 0.000 0.998 412 Q CA -1.201 54.575 55.803 -0.045 0.000 0.923 412 Q CB 0.717 29.426 28.738 -0.048 0.000 1.196 412 Q HN 0.339 nan 8.270 nan 0.000 0.416 413 P HA 0.015 nan 4.420 nan 0.000 0.281 413 P C -0.480 176.766 177.300 -0.089 0.000 1.252 413 P CA -0.079 62.995 63.100 -0.043 0.000 0.778 413 P CB 0.612 32.346 31.700 0.057 0.000 0.895 414 Y N 1.129 121.459 120.300 0.050 0.000 2.384 414 Y HA -0.210 4.354 4.550 0.023 0.000 0.289 414 Y C 2.706 178.626 175.900 0.033 0.000 1.152 414 Y CA 1.962 60.084 58.100 0.038 0.000 1.258 414 Y CB -0.880 37.599 38.460 0.032 0.000 0.979 414 Y HN 0.416 nan 8.280 nan 0.000 0.549 415 S N -0.353 115.444 115.700 0.161 0.000 2.507 415 S HA -0.178 4.314 4.470 0.037 0.000 0.235 415 S C 0.843 175.487 174.600 0.072 0.000 0.988 415 S CA 0.919 59.183 58.200 0.107 0.000 0.944 415 S CB -0.451 62.805 63.200 0.093 0.000 0.762 415 S HN 0.608 nan 8.310 nan 0.000 0.526 416 E N -0.707 119.525 120.200 0.054 0.000 3.286 416 E HA -0.201 4.171 4.350 0.037 0.000 0.292 416 E C -0.253 176.356 176.600 0.015 0.000 0.928 416 E CA 0.614 57.029 56.400 0.025 0.000 0.982 416 E CB -1.339 28.377 29.700 0.027 0.000 1.500 416 E HN 0.625 nan 8.360 nan 0.000 0.441 417 R N 0.079 120.594 120.500 0.025 0.000 2.575 417 R HA 0.550 4.912 4.340 0.037 0.000 0.293 417 R C -0.853 175.455 176.300 0.014 0.000 0.983 417 R CA -0.588 55.525 56.100 0.021 0.000 0.887 417 R CB 1.399 31.729 30.300 0.049 0.000 1.184 417 R HN -0.064 nan 8.270 nan 0.000 0.445 418 L N 4.769 125.957 121.223 -0.058 0.000 2.276 418 L HA 0.476 4.838 4.340 0.037 0.000 0.286 418 L C -0.244 176.647 176.870 0.034 0.000 1.024 418 L CA -0.516 54.210 54.840 -0.189 0.000 0.826 418 L CB 1.148 42.826 42.059 -0.635 0.000 1.211 418 L HN 0.482 nan 8.230 nan 0.000 0.422 419 I N 3.953 124.700 120.570 0.294 0.000 2.533 419 I HA 0.105 4.297 4.170 0.037 0.000 0.284 419 I C -0.212 176.205 176.117 0.500 0.000 1.109 419 I CA -0.030 61.474 61.300 0.340 0.000 1.412 419 I CB 0.942 39.113 38.000 0.285 0.000 1.396 419 I HN 0.237 nan 8.210 nan 0.000 0.543 420 V N 7.140 127.309 119.914 0.424 0.000 2.376 420 V HA 0.270 4.412 4.120 0.037 0.000 0.287 420 V C -0.086 176.265 176.094 0.429 0.000 1.015 420 V CA -0.781 61.841 62.300 0.537 0.000 0.834 420 V CB 1.596 33.718 31.823 0.497 0.000 1.001 420 V HN 0.617 nan 8.190 nan 0.000 0.428 421 K N 3.705 124.313 120.400 0.347 0.000 2.240 421 K HA 0.606 4.948 4.320 0.037 0.000 0.271 421 K C 0.166 176.747 176.600 -0.032 0.000 1.018 421 K CA -0.282 56.100 56.287 0.158 0.000 0.874 421 K CB 1.224 33.784 32.500 0.100 0.000 1.098 421 K HN 0.808 nan 8.250 nan 0.000 0.458 422 T N 2.141 116.631 114.554 -0.107 0.000 2.928 422 T HA 0.478 4.850 4.350 0.037 0.000 0.284 422 T C -2.364 172.103 174.700 -0.389 0.000 1.008 422 T CA -2.094 59.736 62.100 -0.449 0.000 1.057 422 T CB 1.206 69.980 68.868 -0.156 0.000 1.018 422 T HN 0.349 nan 8.240 nan 0.000 0.493 423 P HA 0.307 nan 4.420 nan 0.000 0.270 423 P C -0.086 177.113 177.300 -0.168 0.000 1.227 423 P CA -0.288 62.640 63.100 -0.286 0.000 0.788 423 P CB -0.000 31.530 31.700 -0.283 0.000 0.926 424 K N 0.761 121.100 120.400 -0.103 0.000 2.451 424 K HA 0.413 4.755 4.320 0.037 0.000 0.280 424 K C 1.237 177.806 176.600 -0.052 0.000 1.020 424 K CA 0.164 56.413 56.287 -0.063 0.000 1.008 424 K CB -1.357 31.117 32.500 -0.043 0.000 0.917 424 K HN 0.974 nan 8.250 nan 0.000 0.478 425 G N 0.431 109.211 108.800 -0.033 0.000 2.143 425 G HA2 -0.137 3.844 3.960 0.037 0.000 0.249 425 G HA3 -0.137 3.844 3.960 0.037 0.000 0.249 425 G C -0.011 174.881 174.900 -0.014 0.000 0.981 425 G CA 0.200 45.289 45.100 -0.018 0.000 0.665 425 G HN 0.735 nan 8.290 nan 0.000 0.528 426 I N 1.771 122.327 120.570 -0.024 0.000 2.465 426 I HA 0.516 4.707 4.170 0.037 0.000 0.291 426 I C 0.449 176.589 176.117 0.038 0.000 1.014 426 I CA -0.298 60.992 61.300 -0.017 0.000 1.093 426 I CB 1.520 39.465 38.000 -0.093 0.000 1.267 426 I HN 0.203 nan 8.210 nan 0.000 0.431 427 T N 2.907 117.496 114.554 0.057 0.000 2.908 427 T HA 0.728 5.100 4.350 0.037 0.000 0.290 427 T C -0.317 174.368 174.700 -0.025 0.000 1.034 427 T CA -0.785 61.374 62.100 0.098 0.000 1.010 427 T CB 2.492 71.424 68.868 0.107 0.000 1.068 427 T HN 0.173 nan 8.240 nan 0.000 0.481 428 V N 2.533 122.302 119.914 -0.242 0.000 2.394 428 V HA 0.344 4.486 4.120 0.037 0.000 0.282 428 V C 0.498 176.460 176.094 -0.219 0.000 1.031 428 V CA -0.466 61.627 62.300 -0.345 0.000 0.881 428 V CB 1.370 32.748 31.823 -0.741 0.000 0.982 428 V HN 0.968 nan 8.190 nan 0.000 0.451 429 E N 2.776 122.906 120.200 -0.118 0.000 2.330 429 E HA 0.263 4.635 4.350 0.037 0.000 0.200 429 E C 0.315 176.882 176.600 -0.055 0.000 0.922 429 E CA 0.277 56.641 56.400 -0.060 0.000 0.935 429 E CB 1.075 30.755 29.700 -0.034 0.000 0.917 429 E HN 0.549 nan 8.360 nan 0.000 0.491 430 K N -0.368 119.992 120.400 -0.068 0.000 2.536 430 K HA 0.680 5.022 4.320 0.037 0.000 0.269 430 K C -1.809 174.754 176.600 -0.061 0.000 0.965 430 K CA -0.592 55.663 56.287 -0.052 0.000 0.860 430 K CB 2.695 35.172 32.500 -0.038 0.000 1.423 430 K HN -0.005 nan 8.250 nan 0.000 0.438 431 A N 1.319 124.111 122.820 -0.046 0.000 2.427 431 A HA 0.667 5.009 4.320 0.037 0.000 0.298 431 A C -1.339 176.229 177.584 -0.027 0.000 1.036 431 A CA -0.515 51.496 52.037 -0.043 0.000 0.701 431 A CB 1.806 20.776 19.000 -0.050 0.000 1.250 431 A HN 0.485 nan 8.150 nan 0.000 0.412 432 T N 2.297 116.842 114.554 -0.015 0.000 2.921 432 T HA 0.451 4.823 4.350 0.037 0.000 0.297 432 T C -0.673 174.038 174.700 0.017 0.000 1.013 432 T CA -0.459 61.639 62.100 -0.003 0.000 0.990 432 T CB 1.263 70.132 68.868 0.001 0.000 1.023 432 T HN 0.666 nan 8.240 nan 0.000 0.447 433 L N 3.473 124.700 121.223 0.007 0.000 2.455 433 L HA 0.254 4.616 4.340 0.037 0.000 0.272 433 L C 1.126 178.020 176.870 0.041 0.000 1.174 433 L CA -0.040 54.813 54.840 0.022 0.000 0.869 433 L CB 0.319 42.363 42.059 -0.025 0.000 1.130 433 L HN 0.711 nan 8.230 nan 0.000 0.474 434 L N 3.348 124.624 121.223 0.088 0.000 2.072 434 L HA -0.090 4.272 4.340 0.037 0.000 0.205 434 L C 2.180 179.053 176.870 0.004 0.000 1.079 434 L CA 2.182 57.066 54.840 0.072 0.000 0.752 434 L CB -0.426 41.702 42.059 0.116 0.000 0.906 434 L HN 0.972 nan 8.230 nan 0.000 0.436 435 T N -5.570 108.979 114.554 -0.008 0.000 3.088 435 T HA -0.027 4.345 4.350 0.037 0.000 0.259 435 T C 1.318 175.974 174.700 -0.072 0.000 1.122 435 T CA 0.921 62.963 62.100 -0.097 0.000 1.095 435 T CB -0.522 68.256 68.868 -0.151 0.000 0.930 435 T HN 0.481 nan 8.240 nan 0.000 0.508 436 T N -3.786 110.742 114.554 -0.043 0.000 3.058 436 T HA 0.510 4.882 4.350 0.037 0.000 0.278 436 T C 1.932 176.613 174.700 -0.032 0.000 0.974 436 T CA 0.638 62.712 62.100 -0.043 0.000 0.893 436 T CB -0.096 68.744 68.868 -0.047 0.000 1.138 436 T HN 0.699 nan 8.240 nan 0.000 0.529 437 G N 2.321 111.107 108.800 -0.023 0.000 2.270 437 G HA2 -0.392 3.590 3.960 0.037 0.000 0.268 437 G HA3 -0.392 3.590 3.960 0.037 0.000 0.268 437 G C 0.020 174.909 174.900 -0.018 0.000 0.982 437 G CA 0.735 45.825 45.100 -0.016 0.000 0.628 437 G HN 1.096 nan 8.290 nan 0.000 0.544 438 E N 1.256 121.441 120.200 -0.025 0.000 2.765 438 E HA 0.132 4.504 4.350 0.037 0.000 0.256 438 E C 0.120 176.704 176.600 -0.026 0.000 0.935 438 E CA 0.362 56.744 56.400 -0.030 0.000 0.954 438 E CB 0.116 29.790 29.700 -0.043 0.000 0.908 438 E HN 0.355 nan 8.360 nan 0.000 0.500 439 D N 3.895 124.281 120.400 -0.023 0.000 2.382 439 D HA 0.156 4.818 4.640 0.037 0.000 0.245 439 D C -0.615 175.671 176.300 -0.024 0.000 1.120 439 D CA -0.182 53.806 54.000 -0.020 0.000 0.890 439 D CB 0.585 41.376 40.800 -0.016 0.000 1.201 439 D HN 0.315 nan 8.370 nan 0.000 0.433 440 I N 2.920 123.476 120.570 -0.023 0.000 2.466 440 I HA 0.161 4.353 4.170 0.037 0.000 0.289 440 I C 0.125 176.231 176.117 -0.019 0.000 1.026 440 I CA -0.629 60.656 61.300 -0.026 0.000 1.078 440 I CB 1.466 39.448 38.000 -0.030 0.000 1.249 440 I HN 0.363 nan 8.210 nan 0.000 0.429 441 T N 5.388 119.934 114.554 -0.012 0.000 2.916 441 T HA 0.356 4.728 4.350 0.037 0.000 0.303 441 T C 0.208 174.914 174.700 0.009 0.000 1.025 441 T CA -0.203 61.898 62.100 0.001 0.000 1.142 441 T CB 1.056 69.929 68.868 0.007 0.000 0.947 441 T HN 0.282 nan 8.240 nan 0.000 0.544 442 V N 4.189 124.117 119.914 0.024 0.000 2.444 442 V HA 0.451 4.593 4.120 0.037 0.000 0.294 442 V C -0.215 175.946 176.094 0.112 0.000 1.022 442 V CA -0.729 61.605 62.300 0.055 0.000 0.850 442 V CB 1.791 33.618 31.823 0.008 0.000 0.992 442 V HN 0.705 nan 8.190 nan 0.000 0.426 443 V N 3.853 123.857 119.914 0.151 0.000 2.540 443 V HA 0.393 4.535 4.120 0.037 0.000 0.302 443 V C 0.041 176.235 176.094 0.167 0.000 1.035 443 V CA -0.782 61.599 62.300 0.134 0.000 0.873 443 V CB 1.932 33.802 31.823 0.078 0.000 0.992 443 V HN 0.944 nan 8.190 nan 0.000 0.428 444 E N 2.064 122.319 120.200 0.093 0.000 2.344 444 E HA 0.207 4.579 4.350 0.037 0.000 0.270 444 E C 0.858 177.407 176.600 -0.086 0.000 1.021 444 E CA 0.489 56.819 56.400 -0.117 0.000 0.887 444 E CB 1.091 30.709 29.700 -0.136 0.000 0.997 444 E HN 0.922 nan 8.360 nan 0.000 0.429 445 T N -0.080 114.400 114.554 -0.124 0.000 2.978 445 T HA 0.158 4.530 4.350 0.037 0.000 0.248 445 T C 0.731 175.387 174.700 -0.072 0.000 1.018 445 T CA 0.260 62.325 62.100 -0.058 0.000 1.026 445 T CB 0.740 69.600 68.868 -0.014 0.000 1.032 445 T HN 0.404 nan 8.240 nan 0.000 0.485 446 T N 0.273 114.755 114.554 -0.120 0.000 2.658 446 T HA 0.389 4.761 4.350 0.037 0.000 0.306 446 T C -1.809 172.807 174.700 -0.140 0.000 1.544 446 T CA -0.907 61.134 62.100 -0.098 0.000 0.991 446 T CB 1.387 70.221 68.868 -0.056 0.000 1.774 446 T HN 0.332 nan 8.240 nan 0.000 0.479 447 R N 1.484 121.925 120.500 -0.098 0.000 2.458 447 R HA 0.220 4.582 4.340 0.037 0.000 0.303 447 R C 0.485 176.720 176.300 -0.108 0.000 1.013 447 R CA 1.505 57.546 56.100 -0.098 0.000 1.026 447 R CB -0.798 29.466 30.300 -0.060 0.000 0.948 447 R HN 0.806 nan 8.270 nan 0.000 0.417 448 N N 1.542 120.160 118.700 -0.137 0.000 2.741 448 N HA -0.275 4.487 4.740 0.037 0.000 0.250 448 N C -1.057 174.396 175.510 -0.095 0.000 1.115 448 N CA 1.117 54.109 53.050 -0.097 0.000 0.724 448 N CB -0.549 37.903 38.487 -0.058 0.000 1.090 448 N HN 0.732 nan 8.380 nan 0.000 0.558 449 E N -0.047 120.007 120.200 -0.243 0.000 2.308 449 E HA 0.486 4.858 4.350 0.037 0.000 0.275 449 E C -1.515 174.913 176.600 -0.287 0.000 0.890 449 E CA -0.659 55.671 56.400 -0.117 0.000 0.754 449 E CB 1.261 30.940 29.700 -0.035 0.000 1.207 449 E HN 0.163 nan 8.360 nan 0.000 0.426 450 Y N 1.424 121.772 120.300 0.080 0.000 2.545 450 Y HA 0.431 5.003 4.550 0.036 0.000 0.348 450 Y C -0.122 175.827 175.900 0.081 0.000 1.002 450 Y CA -1.267 56.877 58.100 0.074 0.000 1.039 450 Y CB 1.808 40.316 38.460 0.079 0.000 1.271 450 Y HN 0.410 nan 8.280 nan 0.000 0.467 451 N N 1.020 119.850 118.700 0.217 0.000 2.422 451 N HA 0.378 5.140 4.740 0.037 0.000 0.266 451 N C -1.304 174.276 175.510 0.117 0.000 1.007 451 N CA -0.365 52.771 53.050 0.142 0.000 0.941 451 N CB 1.771 40.313 38.487 0.092 0.000 1.115 451 N HN 0.307 nan 8.380 nan 0.000 0.492 452 V N 2.152 122.099 119.914 0.056 0.000 2.350 452 V HA 0.231 4.373 4.120 0.037 0.000 0.276 452 V C 0.414 176.484 176.094 -0.039 0.000 1.028 452 V CA -0.626 61.666 62.300 -0.012 0.000 0.860 452 V CB 0.910 32.686 31.823 -0.079 0.000 0.990 452 V HN 0.601 nan 8.190 nan 0.000 0.453 453 S N 3.817 119.506 115.700 -0.019 0.000 2.573 453 S HA 0.265 4.757 4.470 0.037 0.000 0.277 453 S C 0.434 175.008 174.600 -0.042 0.000 1.346 453 S CA -0.503 57.683 58.200 -0.023 0.000 1.034 453 S CB 1.295 64.488 63.200 -0.012 0.000 0.879 453 S HN 0.793 nan 8.310 nan 0.000 0.528 454 V N 0.436 120.328 119.914 -0.036 0.000 3.697 454 V HA 0.477 4.619 4.120 0.037 0.000 0.285 454 V C -2.534 173.513 176.094 -0.077 0.000 1.041 454 V CA -1.732 60.547 62.300 -0.034 0.000 1.045 454 V CB -0.907 30.905 31.823 -0.018 0.000 1.227 454 V HN 0.598 nan 8.190 nan 0.000 0.448 455 P HA 0.437 nan 4.420 nan 0.000 0.281 455 P C 0.004 177.232 177.300 -0.121 0.000 1.264 455 P CA -0.723 62.282 63.100 -0.158 0.000 0.824 455 P CB 0.727 32.270 31.700 -0.263 0.000 1.092 456 K N 0.267 120.613 120.400 -0.090 0.000 2.057 456 K HA -0.099 4.243 4.320 0.037 0.000 0.206 456 K C 0.368 176.929 176.600 -0.065 0.000 1.050 456 K CA 1.503 57.753 56.287 -0.062 0.000 0.935 456 K CB -0.320 32.152 32.500 -0.047 0.000 0.715 456 K HN 0.465 nan 8.250 nan 0.000 0.439 457 K N 1.234 121.583 120.400 -0.085 0.000 2.182 457 K HA 0.187 4.529 4.320 0.037 0.000 0.262 457 K C -0.453 176.069 176.600 -0.131 0.000 0.957 457 K CA -0.952 55.286 56.287 -0.082 0.000 0.842 457 K CB 0.991 33.454 32.500 -0.062 0.000 1.099 457 K HN -0.240 nan 8.250 nan 0.000 0.438 458 N N 3.291 121.925 118.700 -0.110 0.000 2.414 458 N HA 0.018 4.780 4.740 0.037 0.000 0.268 458 N C -1.628 173.790 175.510 -0.154 0.000 1.286 458 N CA -1.550 51.417 53.050 -0.138 0.000 0.896 458 N CB 0.568 39.018 38.487 -0.062 0.000 1.093 458 N HN 0.468 nan 8.380 nan 0.000 0.480 459 P HA -0.015 nan 4.420 nan 0.000 0.222 459 P C 0.597 177.889 177.300 -0.014 0.000 1.142 459 P CA 1.337 64.337 63.100 -0.165 0.000 0.788 459 P CB 0.007 31.530 31.700 -0.294 0.000 0.767 460 G N -0.781 108.023 108.800 0.006 0.000 2.184 460 G HA2 -0.251 3.730 3.960 0.037 0.000 0.264 460 G HA3 -0.251 3.730 3.960 0.037 0.000 0.264 460 G C -0.027 174.932 174.900 0.098 0.000 0.975 460 G CA 0.564 45.693 45.100 0.049 0.000 0.642 460 G HN 0.546 nan 8.290 nan 0.000 0.536 461 E N -1.407 118.880 120.200 0.146 0.000 2.447 461 E HA 0.589 4.961 4.350 0.037 0.000 0.279 461 E C -3.292 173.400 176.600 0.153 0.000 1.053 461 E CA -2.367 54.133 56.400 0.166 0.000 0.840 461 E CB 0.703 30.553 29.700 0.251 0.000 1.409 461 E HN 0.024 nan 8.360 nan 0.000 0.461 462 P HA 0.051 nan 4.420 nan 0.000 0.265 462 P C -1.325 175.811 177.300 -0.274 0.000 1.193 462 P CA 0.528 63.475 63.100 -0.255 0.000 0.765 462 P CB -0.207 31.055 31.700 -0.730 0.000 0.823 463 Y N 0.239 120.222 120.300 -0.528 0.000 2.677 463 Y HA 0.801 5.370 4.550 0.032 0.000 0.334 463 Y C -1.567 174.049 175.900 -0.473 0.000 1.154 463 Y CA -1.512 56.133 58.100 -0.758 0.000 1.070 463 Y CB 0.841 39.105 38.460 -0.326 0.000 1.294 463 Y HN 0.064 nan 8.280 nan 0.000 0.475 464 V N 2.717 122.592 119.914 -0.065 0.000 2.638 464 V HA 0.476 4.618 4.120 0.037 0.000 0.306 464 V C -0.666 175.517 176.094 0.149 0.000 1.052 464 V CA -0.783 61.520 62.300 0.005 0.000 0.885 464 V CB 1.690 33.534 31.823 0.035 0.000 0.999 464 V HN 0.693 nan 8.190 nan 0.000 0.424 465 I N 3.792 124.410 120.570 0.080 0.000 2.418 465 I HA 0.436 4.627 4.170 0.037 0.000 0.287 465 I C -0.145 176.015 176.117 0.073 0.000 1.008 465 I CA -0.362 60.977 61.300 0.065 0.000 1.104 465 I CB 1.879 39.871 38.000 -0.012 0.000 1.264 465 I HN 0.647 nan 8.210 nan 0.000 0.438 466 Q N 6.742 126.588 119.800 0.077 0.000 2.243 466 Q HA 0.596 4.958 4.340 0.037 0.000 0.252 466 Q C -1.598 174.351 176.000 -0.086 0.000 0.909 466 Q CA -0.567 55.227 55.803 -0.014 0.000 0.922 466 Q CB 1.463 30.210 28.738 0.015 0.000 1.215 466 Q HN 0.598 nan 8.270 nan 0.000 0.427 467 L N 3.574 124.703 121.223 -0.156 0.000 2.346 467 L HA 0.515 4.877 4.340 0.037 0.000 0.276 467 L C -0.386 176.398 176.870 -0.143 0.000 1.006 467 L CA -0.780 53.982 54.840 -0.129 0.000 0.817 467 L CB 1.860 43.851 42.059 -0.114 0.000 1.272 467 L HN 0.551 nan 8.230 nan 0.000 0.421 468 K N 3.180 123.518 120.400 -0.103 0.000 2.227 468 K HA 0.564 4.906 4.320 0.037 0.000 0.280 468 K C -0.790 175.771 176.600 -0.065 0.000 1.041 468 K CA -0.484 55.753 56.287 -0.083 0.000 0.905 468 K CB 1.310 33.773 32.500 -0.060 0.000 1.068 468 K HN 0.478 nan 8.250 nan 0.000 0.470 469 V N 1.176 121.063 119.914 -0.044 0.000 3.074 469 V HA 0.724 4.866 4.120 0.037 0.000 0.314 469 V C -1.143 174.952 176.094 0.001 0.000 1.117 469 V CA -1.141 61.154 62.300 -0.007 0.000 1.014 469 V CB 1.837 33.692 31.823 0.054 0.000 1.057 469 V HN 0.923 nan 8.190 nan 0.000 0.438 470 R N 1.781 122.289 120.500 0.013 0.000 2.533 470 R HA 0.815 5.177 4.340 0.037 0.000 0.288 470 R C -0.429 175.880 176.300 0.016 0.000 1.039 470 R CA 0.114 56.221 56.100 0.012 0.000 0.909 470 R CB 1.901 32.207 30.300 0.011 0.000 1.195 470 R HN 1.339 nan 8.270 nan 0.000 0.438 471 A N 2.870 125.698 122.820 0.013 0.000 2.257 471 A HA 0.830 5.172 4.320 0.037 0.000 0.290 471 A C -0.291 177.299 177.584 0.009 0.000 1.201 471 A CA -0.114 51.929 52.037 0.009 0.000 0.863 471 A CB 0.705 19.710 19.000 0.008 0.000 1.256 471 A HN 0.866 nan 8.150 nan 0.000 0.506 472 A N 0.000 122.824 122.820 0.006 0.000 2.254 472 A HA 0.000 4.342 4.320 0.037 0.000 0.244 472 A CA 0.000 52.041 52.037 0.007 0.000 0.836 472 A CB 0.000 19.003 19.000 0.004 0.000 0.831 472 A HN 0.000 nan 8.150 nan 0.000 0.486