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 1wmk_1_E DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRRWKLDFSI VSL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.686 176.600 0.144 0.000 1.382 2 E CA 0.000 56.480 56.400 0.133 0.000 0.976 2 E CB 0.000 29.807 29.700 0.178 0.000 0.812 3 P HA 0.483 nan 4.420 nan 0.000 0.256 3 P C -0.999 176.143 177.300 -0.262 0.000 1.689 3 P CA 0.021 63.069 63.100 -0.087 0.000 1.124 3 P CB -0.501 31.096 31.700 -0.171 0.000 1.766 4 F N 0.543 120.442 119.950 -0.086 0.000 2.613 4 F HA 0.426 4.953 4.527 -0.001 0.000 0.314 4 F C 0.584 176.314 175.800 -0.117 0.000 1.075 4 F CA -0.920 57.017 58.000 -0.106 0.000 0.945 4 F CB 2.484 41.442 39.000 -0.071 0.000 1.310 4 F HN -0.158 nan 8.300 nan 0.000 0.467 5 K N 0.996 121.409 120.400 0.021 0.000 2.159 5 K HA 0.311 4.631 4.320 -0.001 0.000 0.266 5 K C -0.548 176.085 176.600 0.056 0.000 0.975 5 K CA -0.736 55.510 56.287 -0.067 0.000 0.865 5 K CB 1.715 34.009 32.500 -0.344 0.000 1.087 5 K HN 0.436 nan 8.250 nan 0.000 0.446 6 Q N 2.454 122.299 119.800 0.074 0.000 2.341 6 Q HA 0.085 4.425 4.340 -0.001 0.000 0.325 6 Q C -1.077 175.016 176.000 0.154 0.000 0.920 6 Q CA 0.024 55.893 55.803 0.109 0.000 1.065 6 Q CB 0.408 29.193 28.738 0.078 0.000 1.218 6 Q HN 0.372 nan 8.270 nan 0.000 0.434 7 Q N 0.036 119.975 119.800 0.232 0.000 2.306 7 Q HA 0.391 4.731 4.340 -0.001 0.000 0.265 7 Q C -0.977 175.212 176.000 0.315 0.000 1.022 7 Q CA -0.550 55.436 55.803 0.306 0.000 0.853 7 Q CB 1.610 30.567 28.738 0.364 0.000 1.327 7 Q HN 0.059 nan 8.270 nan 0.000 0.449 8 K N 0.788 121.341 120.400 0.255 0.000 2.412 8 K HA 0.033 4.353 4.320 -0.001 0.000 0.281 8 K C 0.464 177.143 176.600 0.131 0.000 1.027 8 K CA -0.125 56.267 56.287 0.176 0.000 0.989 8 K CB 0.847 33.431 32.500 0.139 0.000 0.935 8 K HN 0.359 nan 8.250 nan 0.000 0.475 9 V N 3.291 123.205 119.914 0.000 0.000 3.041 9 V HA -0.138 3.982 4.120 -0.001 0.000 0.260 9 V C 1.163 177.293 176.094 0.060 0.000 1.105 9 V CA 1.679 63.863 62.300 -0.194 0.000 1.125 9 V CB -0.262 31.414 31.823 -0.244 0.000 0.730 9 V HN 0.695 nan 8.190 nan 0.000 0.479 10 E N -0.159 120.104 120.200 0.105 0.000 2.216 10 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 10 E C 1.850 178.497 176.600 0.078 0.000 0.988 10 E CA 1.020 57.486 56.400 0.109 0.000 0.834 10 E CB -0.155 29.595 29.700 0.083 0.000 0.772 10 E HN 0.576 nan 8.360 nan 0.000 0.479 11 D N -0.840 119.600 120.400 0.066 0.000 2.269 11 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 11 D C 0.937 177.095 176.300 -0.238 0.000 0.963 11 D CA 0.831 54.785 54.000 -0.076 0.000 0.864 11 D CB 0.109 40.848 40.800 -0.102 0.000 0.936 11 D HN 0.225 nan 8.370 nan 0.000 0.505 12 F N -1.279 118.649 119.950 -0.036 0.000 2.653 12 F HA 0.154 4.680 4.527 -0.001 0.000 0.288 12 F C 0.216 175.832 175.800 -0.306 0.000 1.121 12 F CA 0.032 57.949 58.000 -0.139 0.000 1.384 12 F CB 0.520 39.465 39.000 -0.091 0.000 1.115 12 F HN -0.215 nan 8.300 nan 0.000 0.599 13 Y N 0.119 120.481 120.300 0.103 0.000 2.406 13 Y HA 0.334 4.884 4.550 -0.001 0.000 0.340 13 Y C -0.680 175.256 175.900 0.061 0.000 0.975 13 Y CA -1.621 56.524 58.100 0.074 0.000 1.056 13 Y CB 1.100 39.588 38.460 0.046 0.000 1.210 13 Y HN -0.249 nan 8.280 nan 0.000 0.448 14 D N 4.326 124.839 120.400 0.188 0.000 2.313 14 D HA 0.321 4.961 4.640 -0.001 0.000 0.239 14 D C -0.083 176.311 176.300 0.157 0.000 1.142 14 D CA 0.068 54.148 54.000 0.134 0.000 0.847 14 D CB 1.191 42.038 40.800 0.078 0.000 1.082 14 D HN 0.416 nan 8.370 nan 0.000 0.480 15 I N 1.169 121.832 120.570 0.154 0.000 2.662 15 I HA 0.419 4.589 4.170 -0.001 0.000 0.291 15 I C 1.445 177.628 176.117 0.111 0.000 1.046 15 I CA -0.096 61.303 61.300 0.165 0.000 1.361 15 I CB 1.426 39.544 38.000 0.196 0.000 1.429 15 I HN 0.364 nan 8.210 nan 0.000 0.558 16 G N 3.071 111.937 108.800 0.109 0.000 3.354 16 G HA2 0.200 4.159 3.960 -0.001 0.000 0.174 16 G HA3 0.200 4.159 3.960 -0.001 0.000 0.174 16 G C -0.837 174.105 174.900 0.070 0.000 1.140 16 G CA -0.363 44.783 45.100 0.076 0.000 0.897 16 G HN 0.574 nan 8.290 nan 0.000 0.685 17 E N 1.058 121.296 120.200 0.063 0.000 2.415 17 E HA 0.084 4.433 4.350 -0.001 0.000 0.263 17 E C -0.287 176.353 176.600 0.068 0.000 0.995 17 E CA -0.010 56.423 56.400 0.055 0.000 0.915 17 E CB 0.509 30.238 29.700 0.049 0.000 0.951 17 E HN 0.330 nan 8.360 nan 0.000 0.449 18 E N 4.925 125.160 120.200 0.058 0.000 2.104 18 E HA -0.032 4.317 4.350 -0.001 0.000 0.278 18 E C 0.604 177.242 176.600 0.063 0.000 1.127 18 E CA -0.319 56.120 56.400 0.065 0.000 0.897 18 E CB 0.585 30.313 29.700 0.046 0.000 1.043 18 E HN 0.586 nan 8.360 nan 0.000 0.410 19 L N 4.450 125.717 121.223 0.074 0.000 2.005 19 L HA 0.111 4.451 4.340 -0.001 0.000 0.207 19 L C 0.846 177.754 176.870 0.063 0.000 1.072 19 L CA 1.854 56.734 54.840 0.068 0.000 0.744 19 L CB 0.182 42.286 42.059 0.075 0.000 0.895 19 L HN 0.622 nan 8.230 nan 0.000 0.433 20 G N -1.263 107.578 108.800 0.069 0.000 2.378 20 G HA2 0.384 4.343 3.960 -0.001 0.000 0.306 20 G HA3 0.384 4.343 3.960 -0.001 0.000 0.306 20 G C -1.198 173.742 174.900 0.066 0.000 1.413 20 G CA 0.006 45.142 45.100 0.061 0.000 1.123 20 G HN 0.225 nan 8.290 nan 0.000 0.587 21 S N 1.505 117.237 115.700 0.054 0.000 2.537 21 S HA 0.776 5.245 4.470 -0.001 0.000 0.275 21 S C 1.179 175.804 174.600 0.043 0.000 1.272 21 S CA 0.163 58.395 58.200 0.053 0.000 1.050 21 S CB 1.995 65.217 63.200 0.035 0.000 0.961 21 S HN 1.233 nan 8.310 nan 0.000 0.496 22 G N 1.210 110.042 108.800 0.054 0.000 3.197 22 G HA2 0.232 4.191 3.960 -0.001 0.000 0.167 22 G HA3 0.232 4.191 3.960 -0.001 0.000 0.167 22 G C 0.563 175.455 174.900 -0.013 0.000 1.914 22 G CA 0.121 45.249 45.100 0.046 0.000 0.956 22 G HN 0.729 nan 8.290 nan 0.000 0.480 23 Q N -1.761 118.011 119.800 -0.048 0.000 2.599 23 Q HA 0.243 4.583 4.340 -0.001 0.000 0.229 23 Q C 1.849 177.609 176.000 -0.401 0.000 0.800 23 Q CA 0.105 55.737 55.803 -0.285 0.000 0.937 23 Q CB 0.672 29.139 28.738 -0.452 0.000 1.285 23 Q HN 0.436 nan 8.270 nan 0.000 0.600 24 F N 0.362 120.338 119.950 0.043 0.000 2.695 24 F HA 0.470 4.997 4.527 -0.001 0.000 0.303 24 F C 0.455 176.290 175.800 0.059 0.000 1.091 24 F CA -0.221 57.805 58.000 0.043 0.000 1.300 24 F CB 1.076 40.098 39.000 0.038 0.000 1.071 24 F HN -0.078 nan 8.300 nan 0.000 0.578 25 A N 0.229 123.162 122.820 0.188 0.000 2.549 25 A HA 0.773 5.093 4.320 -0.001 0.000 0.297 25 A C -1.422 176.241 177.584 0.132 0.000 1.061 25 A CA -0.481 51.657 52.037 0.168 0.000 0.690 25 A CB 1.097 20.202 19.000 0.175 0.000 1.287 25 A HN 0.039 nan 8.150 nan 0.000 0.402 26 I N 1.256 121.922 120.570 0.159 0.000 2.436 26 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 26 I C -0.503 175.741 176.117 0.213 0.000 1.010 26 I CA -0.430 60.957 61.300 0.144 0.000 1.098 26 I CB 2.086 40.145 38.000 0.097 0.000 1.266 26 I HN 0.338 nan 8.210 nan 0.000 0.434 27 V N 6.569 126.581 119.914 0.163 0.000 2.370 27 V HA 0.470 4.590 4.120 -0.001 0.000 0.279 27 V C 0.000 176.194 176.094 0.166 0.000 1.029 27 V CA -0.783 61.614 62.300 0.162 0.000 0.870 27 V CB 1.006 32.897 31.823 0.114 0.000 0.984 27 V HN 0.576 nan 8.190 nan 0.000 0.451 28 K N 3.402 123.930 120.400 0.212 0.000 2.426 28 K HA 0.389 4.708 4.320 -0.001 0.000 0.254 28 K C -0.405 176.286 176.600 0.152 0.000 0.936 28 K CA -0.904 55.500 56.287 0.194 0.000 0.801 28 K CB 2.421 35.087 32.500 0.276 0.000 1.139 28 K HN 0.583 nan 8.250 nan 0.000 0.424 29 K N 4.015 124.485 120.400 0.116 0.000 2.361 29 K HA -0.006 4.313 4.320 -0.001 0.000 0.283 29 K C 0.219 176.889 176.600 0.118 0.000 1.078 29 K CA -0.201 56.146 56.287 0.101 0.000 1.041 29 K CB -0.225 32.321 32.500 0.078 0.000 0.932 29 K HN 0.748 nan 8.250 nan 0.000 0.462 30 C N 2.868 122.246 119.300 0.130 0.000 2.576 30 C HA 0.751 5.210 4.460 -0.001 0.000 0.394 30 C C -0.245 174.857 174.990 0.187 0.000 1.876 30 C CA -0.908 58.209 59.018 0.166 0.000 1.858 30 C CB 0.908 28.744 27.740 0.160 0.000 1.943 30 C HN 1.046 nan 8.230 nan 0.000 0.479 31 R N 0.124 120.778 120.500 0.255 0.000 2.604 31 R HA 0.347 4.687 4.340 -0.001 0.000 0.261 31 R C -1.456 174.997 176.300 0.256 0.000 1.080 31 R CA -0.194 56.040 56.100 0.223 0.000 0.917 31 R CB 1.434 31.799 30.300 0.109 0.000 1.252 31 R HN 0.971 nan 8.270 nan 0.000 0.456 32 E N 2.401 122.711 120.200 0.182 0.000 2.354 32 E HA 0.085 4.434 4.350 -0.001 0.000 0.269 32 E C 0.232 176.776 176.600 -0.094 0.000 1.036 32 E CA -0.072 56.246 56.400 -0.136 0.000 0.876 32 E CB 1.165 30.814 29.700 -0.086 0.000 1.009 32 E HN 0.459 nan 8.360 nan 0.000 0.416 33 K N 1.285 121.589 120.400 -0.161 0.000 2.062 33 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 33 K C 2.097 178.657 176.600 -0.066 0.000 1.051 33 K CA 1.441 57.673 56.287 -0.091 0.000 0.941 33 K CB 0.029 32.458 32.500 -0.118 0.000 0.719 33 K HN 0.546 nan 8.250 nan 0.000 0.440 34 S N 0.282 115.942 115.700 -0.066 0.000 2.387 34 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 34 S C 2.072 176.673 174.600 0.002 0.000 1.026 34 S CA 1.599 59.786 58.200 -0.021 0.000 0.972 34 S CB -0.407 62.802 63.200 0.015 0.000 0.814 34 S HN 0.384 nan 8.310 nan 0.000 0.477 35 T N -3.588 110.974 114.554 0.013 0.000 2.990 35 T HA 0.504 4.854 4.350 -0.001 0.000 0.250 35 T C 1.652 176.364 174.700 0.019 0.000 1.041 35 T CA 0.708 62.828 62.100 0.035 0.000 1.010 35 T CB -0.179 68.738 68.868 0.082 0.000 1.003 35 T HN 1.218 nan 8.240 nan 0.000 0.499 36 G N 1.647 110.453 108.800 0.010 0.000 2.155 36 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 36 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 36 G C -0.058 174.835 174.900 -0.012 0.000 0.983 36 G CA 0.331 45.432 45.100 0.002 0.000 0.676 36 G HN 0.650 nan 8.290 nan 0.000 0.528 37 L N 1.005 122.222 121.223 -0.010 0.000 2.380 37 L HA 0.313 4.652 4.340 -0.001 0.000 0.273 37 L C 0.745 177.481 176.870 -0.223 0.000 1.138 37 L CA -0.646 54.112 54.840 -0.137 0.000 0.832 37 L CB 0.648 42.614 42.059 -0.156 0.000 1.124 37 L HN 0.119 nan 8.230 nan 0.000 0.454 38 E N 3.334 123.350 120.200 -0.305 0.000 2.351 38 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 38 E C -1.277 175.048 176.600 -0.458 0.000 1.031 38 E CA 0.392 56.649 56.400 -0.238 0.000 0.911 38 E CB 0.658 30.260 29.700 -0.163 0.000 0.986 38 E HN 0.269 nan 8.360 nan 0.000 0.446 39 Y N -0.148 120.160 120.300 0.013 0.000 2.609 39 Y HA 0.478 5.027 4.550 -0.001 0.000 0.342 39 Y C 0.166 176.064 175.900 -0.004 0.000 1.058 39 Y CA -0.959 57.130 58.100 -0.017 0.000 1.055 39 Y CB 1.624 40.049 38.460 -0.057 0.000 1.292 39 Y HN 0.514 nan 8.280 nan 0.000 0.476 40 A N 0.913 123.851 122.820 0.197 0.000 2.295 40 A HA 0.908 5.227 4.320 -0.001 0.000 0.318 40 A C -1.068 176.517 177.584 0.002 0.000 1.134 40 A CA -0.169 51.924 52.037 0.093 0.000 0.827 40 A CB 0.466 19.519 19.000 0.088 0.000 1.136 40 A HN 0.975 nan 8.150 nan 0.000 0.493 41 A N 1.432 124.230 122.820 -0.036 0.000 2.446 41 A HA 0.589 4.909 4.320 -0.001 0.000 0.282 41 A C -0.490 176.979 177.584 -0.192 0.000 1.102 41 A CA -0.511 51.404 52.037 -0.204 0.000 0.737 41 A CB 0.677 19.497 19.000 -0.299 0.000 1.212 41 A HN 0.747 nan 8.150 nan 0.000 0.434 42 K N 3.456 123.739 120.400 -0.195 0.000 2.296 42 K HA 0.418 4.737 4.320 -0.001 0.000 0.257 42 K C -1.428 175.106 176.600 -0.110 0.000 1.088 42 K CA -0.365 55.885 56.287 -0.062 0.000 0.980 42 K CB -0.036 32.469 32.500 0.008 0.000 1.430 42 K HN 0.537 nan 8.250 nan 0.000 0.441 43 F N 5.494 125.473 119.950 0.048 0.000 2.490 43 F HA 0.173 4.699 4.527 -0.001 0.000 0.357 43 F C 0.413 176.252 175.800 0.064 0.000 1.166 43 F CA -0.195 57.835 58.000 0.051 0.000 1.116 43 F CB 0.110 39.135 39.000 0.042 0.000 1.171 43 F HN 0.264 nan 8.300 nan 0.000 0.576 44 I N 3.719 124.401 120.570 0.186 0.000 2.331 44 I HA 0.183 4.352 4.170 -0.001 0.000 0.292 44 I C 0.161 176.370 176.117 0.154 0.000 0.998 44 I CA -0.989 60.406 61.300 0.159 0.000 1.267 44 I CB 1.200 39.269 38.000 0.115 0.000 1.386 44 I HN 0.310 nan 8.210 nan 0.000 0.476 45 K N 6.423 126.916 120.400 0.155 0.000 2.383 45 K HA 0.129 4.449 4.320 -0.001 0.000 0.286 45 K C -0.139 176.519 176.600 0.097 0.000 1.051 45 K CA -0.062 56.303 56.287 0.129 0.000 0.974 45 K CB 0.441 33.024 32.500 0.139 0.000 0.968 45 K HN 0.373 nan 8.250 nan 0.000 0.475 46 K N 2.969 123.411 120.400 0.070 0.000 2.202 46 K HA 0.130 4.450 4.320 -0.001 0.000 0.264 46 K C 0.038 176.656 176.600 0.031 0.000 1.010 46 K CA -0.457 55.852 56.287 0.037 0.000 0.940 46 K CB 0.715 33.227 32.500 0.020 0.000 0.983 46 K HN 0.502 nan 8.250 nan 0.000 0.475 47 R N 1.728 122.234 120.500 0.009 0.000 2.560 47 R HA 0.023 4.362 4.340 -0.001 0.000 0.270 47 R C 1.003 177.305 176.300 0.004 0.000 1.074 47 R CA -0.235 55.868 56.100 0.006 0.000 1.140 47 R CB 0.916 31.206 30.300 -0.017 0.000 1.073 47 R HN 0.711 nan 8.270 nan 0.000 0.527 48 Q N 0.394 120.199 119.800 0.008 0.000 1.879 48 Q HA 0.013 4.353 4.340 -0.001 0.000 0.214 48 Q C 0.962 176.960 176.000 -0.002 0.000 0.973 48 Q CA 1.614 57.420 55.803 0.006 0.000 0.856 48 Q CB -0.083 28.661 28.738 0.010 0.000 0.907 48 Q HN 0.599 nan 8.270 nan 0.000 0.436 49 S N -1.700 113.998 115.700 -0.004 0.000 3.552 49 S HA 0.243 4.713 4.470 -0.001 0.000 0.251 49 S C 1.256 175.850 174.600 -0.010 0.000 1.119 49 S CA -0.294 57.901 58.200 -0.007 0.000 0.830 49 S CB 1.016 64.213 63.200 -0.005 0.000 0.946 49 S HN 0.047 nan 8.310 nan 0.000 0.470 50 R N 1.115 121.610 120.500 -0.008 0.000 2.350 50 R HA 0.531 4.870 4.340 -0.001 0.000 0.116 50 R C 0.340 176.632 176.300 -0.013 0.000 1.612 50 R CA 0.476 56.569 56.100 -0.011 0.000 1.379 50 R CB -0.931 29.364 30.300 -0.009 0.000 1.174 50 R HN 0.199 nan 8.270 nan 0.000 0.442 51 A N 2.123 124.937 122.820 -0.009 0.000 2.929 51 A HA 0.281 4.601 4.320 -0.001 0.000 0.279 51 A C -0.320 177.264 177.584 0.000 0.000 1.418 51 A CA -0.104 51.927 52.037 -0.009 0.000 1.035 51 A CB -0.429 18.566 19.000 -0.008 0.000 1.047 51 A HN 0.281 nan 8.150 nan 0.000 0.609 52 S N -0.118 115.584 115.700 0.002 0.000 2.549 52 S HA 0.185 4.655 4.470 -0.001 0.000 0.279 52 S C 1.270 175.890 174.600 0.034 0.000 1.321 52 S CA -0.471 57.739 58.200 0.018 0.000 1.054 52 S CB 1.099 64.310 63.200 0.018 0.000 0.899 52 S HN 0.658 nan 8.310 nan 0.000 0.497 53 R N 1.238 121.773 120.500 0.059 0.000 2.115 53 R HA 0.058 4.397 4.340 -0.001 0.000 0.226 53 R C 0.380 176.798 176.300 0.196 0.000 1.100 53 R CA 0.887 57.052 56.100 0.107 0.000 0.980 53 R CB 0.125 30.477 30.300 0.088 0.000 0.875 53 R HN 0.491 nan 8.270 nan 0.000 0.445 54 R N 0.168 120.759 120.500 0.153 0.000 2.346 54 R HA 0.404 4.743 4.340 -0.001 0.000 0.311 54 R C -0.385 176.009 176.300 0.156 0.000 0.983 54 R CA 0.092 56.316 56.100 0.207 0.000 0.880 54 R CB 1.895 32.271 30.300 0.126 0.000 1.100 54 R HN 0.268 nan 8.270 nan 0.000 0.453 55 G N 0.730 109.657 108.800 0.211 0.000 2.617 55 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.686 55 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.686 55 G C -1.124 173.746 174.900 -0.051 0.000 1.214 55 G CA -1.085 44.069 45.100 0.091 0.000 0.796 55 G HN 0.394 nan 8.290 nan 0.000 0.654 56 V N 1.099 120.983 119.914 -0.050 0.000 2.732 56 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 56 V C 1.199 177.257 176.094 -0.060 0.000 1.053 56 V CA -0.331 61.902 62.300 -0.113 0.000 0.957 56 V CB 1.746 33.526 31.823 -0.072 0.000 1.018 56 V HN 1.123 nan 8.190 nan 0.000 0.452 57 S N 1.458 117.118 115.700 -0.067 0.000 2.566 57 S HA 0.052 4.521 4.470 -0.001 0.000 0.280 57 S C 1.170 175.754 174.600 -0.025 0.000 1.343 57 S CA -0.190 57.985 58.200 -0.041 0.000 1.036 57 S CB 0.376 63.555 63.200 -0.035 0.000 0.866 57 S HN 0.740 nan 8.310 nan 0.000 0.526 58 R N 1.429 121.912 120.500 -0.028 0.000 2.148 58 R HA -0.018 4.322 4.340 -0.001 0.000 0.223 58 R C 2.053 178.338 176.300 -0.024 0.000 1.088 58 R CA 1.569 57.646 56.100 -0.038 0.000 0.985 58 R CB -0.146 30.124 30.300 -0.049 0.000 0.880 58 R HN 0.822 nan 8.270 nan 0.000 0.451 59 E N -0.306 119.888 120.200 -0.010 0.000 2.122 59 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 59 E C 1.381 177.994 176.600 0.021 0.000 0.977 59 E CA 0.780 57.184 56.400 0.007 0.000 0.820 59 E CB 0.087 29.794 29.700 0.012 0.000 0.770 59 E HN 0.403 nan 8.360 nan 0.000 0.462 60 E N -0.022 120.189 120.200 0.018 0.000 2.371 60 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 60 E C 1.860 178.482 176.600 0.037 0.000 1.012 60 E CA 0.127 56.546 56.400 0.031 0.000 0.860 60 E CB 0.186 29.896 29.700 0.015 0.000 0.811 60 E HN 0.217 nan 8.360 nan 0.000 0.502 61 I N 1.744 122.333 120.570 0.032 0.000 2.333 61 I HA -0.185 3.985 4.170 -0.001 0.000 0.246 61 I C 1.980 178.145 176.117 0.081 0.000 1.106 61 I CA 1.305 62.635 61.300 0.051 0.000 1.411 61 I CB -0.051 37.973 38.000 0.039 0.000 1.082 61 I HN 0.122 nan 8.210 nan 0.000 0.420 62 E N 0.191 120.444 120.200 0.089 0.000 2.418 62 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 62 E C 2.196 178.831 176.600 0.060 0.000 1.026 62 E CA 0.389 56.870 56.400 0.135 0.000 0.862 62 E CB -0.430 29.371 29.700 0.167 0.000 0.799 62 E HN 0.496 nan 8.360 nan 0.000 0.518 63 R N 1.394 121.915 120.500 0.034 0.000 2.062 63 R HA -0.118 4.222 4.340 -0.001 0.000 0.226 63 R C 2.292 178.591 176.300 -0.001 0.000 1.125 63 R CA 1.464 57.561 56.100 -0.004 0.000 0.966 63 R CB -0.073 30.228 30.300 0.002 0.000 0.861 63 R HN 0.231 nan 8.270 nan 0.000 0.433 64 E N -0.067 120.155 120.200 0.036 0.000 2.160 64 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 64 E C 1.757 178.359 176.600 0.004 0.000 0.991 64 E CA 1.358 57.787 56.400 0.048 0.000 0.810 64 E CB 0.186 29.934 29.700 0.080 0.000 0.742 64 E HN 0.224 nan 8.360 nan 0.000 0.466 65 V N 0.153 120.068 119.914 0.001 0.000 2.323 65 V HA -0.200 3.920 4.120 -0.001 0.000 0.244 65 V C 2.389 178.431 176.094 -0.087 0.000 1.041 65 V CA 1.756 64.029 62.300 -0.044 0.000 1.025 65 V CB -0.422 31.386 31.823 -0.025 0.000 0.656 65 V HN 0.275 nan 8.190 nan 0.000 0.451 66 S N -0.457 115.201 115.700 -0.069 0.000 2.419 66 S HA -0.144 4.326 4.470 -0.001 0.000 0.235 66 S C 1.870 176.406 174.600 -0.108 0.000 1.019 66 S CA 1.194 59.340 58.200 -0.090 0.000 0.982 66 S CB -0.238 62.917 63.200 -0.076 0.000 0.789 66 S HN 0.407 nan 8.310 nan 0.000 0.490 67 I N 1.058 121.562 120.570 -0.109 0.000 2.193 67 I HA -0.056 4.113 4.170 -0.001 0.000 0.240 67 I C 2.216 178.211 176.117 -0.203 0.000 1.084 67 I CA 1.087 62.303 61.300 -0.140 0.000 1.365 67 I CB -1.376 36.560 38.000 -0.107 0.000 1.064 67 I HN 0.330 nan 8.210 nan 0.000 0.410 68 L N 0.187 121.277 121.223 -0.222 0.000 2.191 68 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 68 L C 2.740 179.504 176.870 -0.177 0.000 1.103 68 L CA 1.008 55.693 54.840 -0.259 0.000 0.769 68 L CB -0.445 41.490 42.059 -0.206 0.000 0.908 68 L HN 0.201 nan 8.230 nan 0.000 0.438 69 R N -0.543 119.867 120.500 -0.149 0.000 2.115 69 R HA -0.122 4.217 4.340 -0.001 0.000 0.226 69 R C 2.054 178.296 176.300 -0.096 0.000 1.100 69 R CA 0.886 56.907 56.100 -0.130 0.000 0.980 69 R CB -0.103 30.111 30.300 -0.144 0.000 0.875 69 R HN 0.459 nan 8.270 nan 0.000 0.445 70 Q N 0.113 119.857 119.800 -0.094 0.000 2.472 70 Q HA 0.040 4.380 4.340 -0.001 0.000 0.208 70 Q C -0.318 175.688 176.000 0.011 0.000 0.958 70 Q CA 0.361 56.130 55.803 -0.058 0.000 0.932 70 Q CB 0.738 29.426 28.738 -0.084 0.000 1.007 70 Q HN 0.045 nan 8.270 nan 0.000 0.508 71 V N 2.078 121.988 119.914 -0.007 0.000 2.318 71 V HA 0.236 4.356 4.120 -0.001 0.000 0.271 71 V C -0.464 175.665 176.094 0.058 0.000 1.030 71 V CA -0.079 62.286 62.300 0.109 0.000 0.844 71 V CB 0.960 32.733 31.823 -0.084 0.000 1.015 71 V HN 0.156 nan 8.190 nan 0.000 0.460 72 L N 6.212 127.504 121.223 0.114 0.000 2.401 72 L HA 0.617 4.956 4.340 -0.001 0.000 0.263 72 L C -0.446 176.294 176.870 -0.217 0.000 1.004 72 L CA -0.113 54.717 54.840 -0.018 0.000 0.881 72 L CB 0.673 42.751 42.059 0.031 0.000 1.219 72 L HN 0.640 nan 8.230 nan 0.000 0.441 73 H N 1.676 120.521 119.070 -0.375 0.000 3.064 73 H HA 0.187 4.742 4.556 -0.001 0.000 0.352 73 H C -0.053 175.159 175.328 -0.194 0.000 1.260 73 H CA -0.478 55.281 56.048 -0.481 0.000 1.160 73 H CB 2.013 31.177 29.762 -0.996 0.000 1.879 73 H HN 0.717 nan 8.280 nan 0.000 0.544 74 H N 2.440 121.210 119.070 -0.501 0.000 2.436 74 H HA 0.006 4.562 4.556 -0.001 0.000 0.294 74 H C 0.240 175.689 175.328 0.202 0.000 1.048 74 H CA 1.104 57.064 56.048 -0.147 0.000 1.353 74 H CB 0.182 29.860 29.762 -0.140 0.000 1.414 74 H HN 0.485 nan 8.280 nan 0.000 0.536 75 N N 0.724 119.232 118.700 -0.320 0.000 2.353 75 N HA 0.059 4.799 4.740 -0.001 0.000 0.185 75 N C 0.276 175.885 175.510 0.165 0.000 1.098 75 N CA 0.219 53.270 53.050 0.003 0.000 0.872 75 N CB 0.777 39.176 38.487 -0.146 0.000 0.970 75 N HN 0.230 nan 8.380 nan 0.000 0.467 76 V N -1.725 118.307 119.914 0.196 0.000 3.103 76 V HA 0.488 4.607 4.120 -0.001 0.000 0.318 76 V C 0.257 176.457 176.094 0.176 0.000 1.114 76 V CA -1.287 61.149 62.300 0.227 0.000 1.020 76 V CB 1.717 33.705 31.823 0.276 0.000 1.085 76 V HN -0.093 nan 8.190 nan 0.000 0.446 77 I N 2.020 122.721 120.570 0.218 0.000 2.882 77 I HA 0.471 4.641 4.170 -0.001 0.000 0.286 77 I C 0.404 176.551 176.117 0.050 0.000 1.139 77 I CA 0.468 61.856 61.300 0.146 0.000 1.379 77 I CB 1.498 39.617 38.000 0.198 0.000 1.410 77 I HN 1.095 nan 8.210 nan 0.000 0.594 78 T N 5.501 120.081 114.554 0.044 0.000 2.841 78 T HA 0.402 4.751 4.350 -0.001 0.000 0.285 78 T C -0.579 174.129 174.700 0.015 0.000 0.991 78 T CA -0.757 61.348 62.100 0.007 0.000 0.966 78 T CB 1.428 70.309 68.868 0.022 0.000 0.962 78 T HN 0.483 nan 8.240 nan 0.000 0.438 79 L N 3.653 124.853 121.223 -0.038 0.000 2.360 79 L HA 0.305 4.644 4.340 -0.001 0.000 0.276 79 L C 1.328 178.168 176.870 -0.050 0.000 1.121 79 L CA 0.130 54.942 54.840 -0.046 0.000 0.845 79 L CB 0.152 42.155 42.059 -0.095 0.000 1.143 79 L HN 0.870 nan 8.230 nan 0.000 0.452 80 H N 2.914 121.892 119.070 -0.154 0.000 2.287 80 H HA 0.141 4.696 4.556 -0.001 0.000 0.309 80 H C -0.360 174.846 175.328 -0.202 0.000 1.059 80 H CA 0.979 56.895 56.048 -0.219 0.000 1.357 80 H CB 0.779 30.271 29.762 -0.449 0.000 1.409 80 H HN 0.735 nan 8.280 nan 0.000 0.515 81 D N -0.555 119.791 120.400 -0.089 0.000 2.602 81 D HA 0.296 4.935 4.640 -0.001 0.000 0.236 81 D C -1.387 174.814 176.300 -0.165 0.000 1.209 81 D CA -0.523 53.385 54.000 -0.154 0.000 0.831 81 D CB 2.856 43.652 40.800 -0.006 0.000 1.478 81 D HN -0.046 nan 8.370 nan 0.000 0.438 82 V N 2.850 122.599 119.914 -0.276 0.000 2.444 82 V HA 0.462 4.582 4.120 -0.001 0.000 0.294 82 V C -0.961 174.957 176.094 -0.293 0.000 1.022 82 V CA -0.585 61.589 62.300 -0.210 0.000 0.850 82 V CB 1.050 32.727 31.823 -0.245 0.000 0.992 82 V HN 0.449 nan 8.190 nan 0.000 0.426 83 Y N 3.012 123.286 120.300 -0.044 0.000 2.485 83 Y HA 0.687 5.237 4.550 -0.001 0.000 0.345 83 Y C 0.292 176.232 175.900 0.068 0.000 0.998 83 Y CA -0.688 57.416 58.100 0.008 0.000 1.059 83 Y CB 2.235 40.672 38.460 -0.039 0.000 1.234 83 Y HN 0.803 nan 8.280 nan 0.000 0.461 84 E N 0.661 121.012 120.200 0.252 0.000 2.383 84 E HA 0.440 4.790 4.350 -0.001 0.000 0.275 84 E C -1.020 175.661 176.600 0.135 0.000 0.918 84 E CA -0.855 55.639 56.400 0.156 0.000 0.764 84 E CB 1.899 31.633 29.700 0.057 0.000 1.252 84 E HN 0.576 nan 8.360 nan 0.000 0.449 85 N N 1.751 120.510 118.700 0.098 0.000 3.166 85 N HA 0.227 4.966 4.740 -0.001 0.000 0.242 85 N C 0.981 176.517 175.510 0.044 0.000 1.017 85 N CA -0.132 52.969 53.050 0.085 0.000 1.113 85 N CB 0.713 39.263 38.487 0.104 0.000 1.629 85 N HN 0.594 nan 8.380 nan 0.000 0.601 86 R N -1.165 119.360 120.500 0.042 0.000 2.937 86 R HA 0.085 4.424 4.340 -0.001 0.000 0.036 86 R C 1.119 177.436 176.300 0.030 0.000 0.809 86 R CA 0.884 56.997 56.100 0.022 0.000 2.974 86 R CB -0.482 29.832 30.300 0.023 0.000 1.162 86 R HN 0.153 nan 8.270 nan 0.000 0.519 87 T N 1.375 115.957 114.554 0.047 0.000 2.701 87 T HA 0.015 4.364 4.350 -0.001 0.000 0.263 87 T C 0.148 174.892 174.700 0.073 0.000 1.040 87 T CA 1.290 63.422 62.100 0.053 0.000 1.147 87 T CB -0.114 68.786 68.868 0.054 0.000 0.865 87 T HN 0.283 nan 8.240 nan 0.000 0.426 88 D N -0.126 120.337 120.400 0.105 0.000 2.490 88 D HA 0.518 5.158 4.640 -0.001 0.000 0.232 88 D C -1.158 175.215 176.300 0.122 0.000 1.053 88 D CA -0.493 53.591 54.000 0.140 0.000 0.914 88 D CB 2.576 43.522 40.800 0.244 0.000 1.431 88 D HN -0.085 nan 8.370 nan 0.000 0.483 89 V N 1.356 121.334 119.914 0.107 0.000 2.313 89 V HA 0.211 4.330 4.120 -0.001 0.000 0.278 89 V C 0.021 176.153 176.094 0.063 0.000 1.017 89 V CA -0.780 61.575 62.300 0.091 0.000 0.823 89 V CB 1.575 33.444 31.823 0.078 0.000 1.010 89 V HN 0.315 nan 8.190 nan 0.000 0.443 90 V N 7.711 127.630 119.914 0.008 0.000 2.432 90 V HA 0.521 4.641 4.120 -0.001 0.000 0.275 90 V C -0.272 175.737 176.094 -0.142 0.000 1.043 90 V CA -0.239 61.935 62.300 -0.209 0.000 0.925 90 V CB 1.417 32.876 31.823 -0.605 0.000 0.985 90 V HN 0.737 nan 8.190 nan 0.000 0.466 91 L N 7.622 128.751 121.223 -0.157 0.000 2.280 91 L HA 0.483 4.823 4.340 -0.001 0.000 0.287 91 L C -0.670 176.107 176.870 -0.154 0.000 1.023 91 L CA -0.780 53.996 54.840 -0.106 0.000 0.819 91 L CB 1.546 43.577 42.059 -0.047 0.000 1.212 91 L HN 0.472 nan 8.230 nan 0.000 0.420 92 I N 5.107 125.577 120.570 -0.167 0.000 2.347 92 I HA 0.219 4.389 4.170 -0.001 0.000 0.294 92 I C 0.307 176.364 176.117 -0.100 0.000 1.090 92 I CA 0.277 61.453 61.300 -0.207 0.000 1.314 92 I CB 0.131 37.934 38.000 -0.328 0.000 1.423 92 I HN 0.392 nan 8.210 nan 0.000 0.503 93 L N 4.363 125.562 121.223 -0.040 0.000 2.335 93 L HA 0.479 4.819 4.340 -0.001 0.000 0.268 93 L C 0.748 177.694 176.870 0.127 0.000 1.016 93 L CA -1.033 53.828 54.840 0.035 0.000 0.805 93 L CB 0.854 42.945 42.059 0.053 0.000 1.311 93 L HN 0.455 nan 8.230 nan 0.000 0.456 94 E N 1.499 121.795 120.200 0.161 0.000 2.265 94 E HA 0.097 4.446 4.350 -0.001 0.000 0.272 94 E C -0.842 175.856 176.600 0.163 0.000 1.067 94 E CA -0.651 55.885 56.400 0.228 0.000 0.900 94 E CB 0.995 30.794 29.700 0.164 0.000 1.017 94 E HN 0.288 nan 8.360 nan 0.000 0.431 95 L N 5.494 126.809 121.223 0.154 0.000 2.499 95 L HA 0.072 4.412 4.340 -0.001 0.000 0.273 95 L C -1.124 175.780 176.870 0.056 0.000 1.195 95 L CA 0.289 55.179 54.840 0.083 0.000 0.882 95 L CB 0.908 42.985 42.059 0.030 0.000 1.133 95 L HN 0.293 nan 8.230 nan 0.000 0.483 96 V N 4.400 124.353 119.914 0.065 0.000 2.483 96 V HA 0.517 4.636 4.120 -0.001 0.000 0.297 96 V C -0.350 175.780 176.094 0.058 0.000 1.027 96 V CA -0.142 62.194 62.300 0.061 0.000 0.855 96 V CB 1.585 33.457 31.823 0.081 0.000 0.995 96 V HN 0.874 nan 8.190 nan 0.000 0.424 97 S N 1.861 117.590 115.700 0.048 0.000 2.317 97 S HA 0.561 5.031 4.470 -0.001 0.000 0.144 97 S C 0.325 174.956 174.600 0.052 0.000 1.660 97 S CA 0.117 58.347 58.200 0.051 0.000 1.273 97 S CB 1.001 64.225 63.200 0.041 0.000 1.330 97 S HN 1.067 nan 8.310 nan 0.000 0.395 98 G N 0.268 109.105 108.800 0.062 0.000 4.385 98 G HA2 0.608 4.568 3.960 -0.001 0.000 0.283 98 G HA3 0.608 4.568 3.960 -0.001 0.000 0.283 98 G C 0.710 175.662 174.900 0.087 0.000 1.020 98 G CA 0.166 45.305 45.100 0.065 0.000 0.790 98 G HN 1.448 nan 8.290 nan 0.000 0.420 99 G N 0.353 109.210 108.800 0.096 0.000 2.888 99 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.441 99 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.441 99 G C -0.094 174.880 174.900 0.124 0.000 1.461 99 G CA -0.311 44.860 45.100 0.119 0.000 0.897 99 G HN 0.508 nan 8.290 nan 0.000 0.547 100 E N -0.737 119.552 120.200 0.149 0.000 2.409 100 E HA 0.266 4.615 4.350 -0.001 0.000 0.257 100 E C 1.673 178.371 176.600 0.163 0.000 1.150 100 E CA -0.059 56.434 56.400 0.154 0.000 0.942 100 E CB 0.696 30.511 29.700 0.191 0.000 0.979 100 E HN 0.634 nan 8.360 nan 0.000 0.447 101 L N 1.192 122.521 121.223 0.177 0.000 2.027 101 L HA -0.145 4.195 4.340 -0.001 0.000 0.206 101 L C 1.722 178.692 176.870 0.165 0.000 1.074 101 L CA 1.737 56.660 54.840 0.139 0.000 0.745 101 L CB -0.270 41.889 42.059 0.167 0.000 0.898 101 L HN 0.531 nan 8.230 nan 0.000 0.433 102 F N 0.366 120.287 119.950 -0.048 0.000 2.269 102 F HA -0.152 4.375 4.527 -0.001 0.000 0.301 102 F C 2.286 177.858 175.800 -0.381 0.000 1.082 102 F CA 1.521 59.437 58.000 -0.140 0.000 1.360 102 F CB -0.898 37.985 39.000 -0.195 0.000 1.041 102 F HN 0.322 nan 8.300 nan 0.000 0.512 103 D N -0.652 119.742 120.400 -0.011 0.000 2.117 103 D HA -0.247 4.393 4.640 -0.001 0.000 0.198 103 D C 2.165 178.506 176.300 0.068 0.000 0.982 103 D CA 0.985 55.019 54.000 0.055 0.000 0.828 103 D CB -0.296 40.637 40.800 0.221 0.000 0.967 103 D HN 0.217 nan 8.370 nan 0.000 0.464 104 F N 0.468 120.386 119.950 -0.052 0.000 2.186 104 F HA -0.007 4.520 4.527 -0.001 0.000 0.299 104 F C 1.714 177.431 175.800 -0.140 0.000 1.090 104 F CA 1.036 58.987 58.000 -0.082 0.000 1.307 104 F CB 0.047 38.979 39.000 -0.113 0.000 1.019 104 F HN -0.015 nan 8.300 nan 0.000 0.489 105 L N -0.325 120.799 121.223 -0.166 0.000 2.291 105 L HA -0.050 4.290 4.340 -0.001 0.000 0.214 105 L C 2.679 179.425 176.870 -0.206 0.000 1.120 105 L CA 0.729 55.381 54.840 -0.314 0.000 0.799 105 L CB -1.062 40.714 42.059 -0.472 0.000 0.925 105 L HN 0.203 nan 8.230 nan 0.000 0.446 106 A N -0.307 122.476 122.820 -0.061 0.000 1.969 106 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 106 A C 2.231 179.794 177.584 -0.036 0.000 1.169 106 A CA 1.384 53.450 52.037 0.047 0.000 0.635 106 A CB -0.308 18.724 19.000 0.053 0.000 0.810 106 A HN 0.337 nan 8.150 nan 0.000 0.445 107 Q N 0.362 120.072 119.800 -0.150 0.000 2.050 107 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 107 Q C 0.353 176.229 176.000 -0.206 0.000 0.980 107 Q CA 0.904 56.595 55.803 -0.187 0.000 0.840 107 Q CB -0.101 28.457 28.738 -0.300 0.000 0.898 107 Q HN 0.333 nan 8.270 nan 0.000 0.424 108 K N 1.793 122.015 120.400 -0.298 0.000 2.550 108 K HA -0.114 4.206 4.320 -0.001 0.000 0.280 108 K C 0.860 177.384 176.600 -0.127 0.000 0.987 108 K CA 0.542 56.690 56.287 -0.230 0.000 1.048 108 K CB 0.435 32.790 32.500 -0.242 0.000 0.879 108 K HN 0.448 nan 8.250 nan 0.000 0.491 109 E N 1.266 121.411 120.200 -0.092 0.000 2.364 109 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 109 E C 0.803 177.375 176.600 -0.046 0.000 0.990 109 E CA 0.601 56.968 56.400 -0.055 0.000 0.886 109 E CB 0.268 29.944 29.700 -0.040 0.000 0.866 109 E HN 0.511 nan 8.360 nan 0.000 0.493 110 S N 0.746 116.414 115.700 -0.053 0.000 3.414 110 S HA 0.208 4.677 4.470 -0.001 0.000 0.193 110 S C 0.610 175.179 174.600 -0.052 0.000 0.825 110 S CA 0.073 58.248 58.200 -0.041 0.000 0.837 110 S CB 0.085 63.268 63.200 -0.028 0.000 0.940 110 S HN 0.200 nan 8.310 nan 0.000 0.639 111 L N 2.530 123.726 121.223 -0.045 0.000 3.086 111 L HA -0.118 4.221 4.340 -0.001 0.000 0.560 111 L C 0.095 176.946 176.870 -0.032 0.000 1.001 111 L CA 0.405 55.222 54.840 -0.038 0.000 1.293 111 L CB -0.959 41.050 42.059 -0.083 0.000 1.368 111 L HN 0.841 nan 8.230 nan 0.000 0.663 112 S N 2.130 117.821 115.700 -0.015 0.000 2.661 112 S HA 0.336 4.806 4.470 -0.001 0.000 0.265 112 S C 0.839 175.438 174.600 -0.001 0.000 1.225 112 S CA 0.107 58.301 58.200 -0.011 0.000 0.986 112 S CB 1.538 64.727 63.200 -0.018 0.000 1.008 112 S HN 0.770 nan 8.310 nan 0.000 0.565 113 E N -0.178 120.034 120.200 0.020 0.000 2.216 113 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 113 E C 1.852 178.405 176.600 -0.077 0.000 0.988 113 E CA 0.599 57.039 56.400 0.067 0.000 0.834 113 E CB -0.041 29.766 29.700 0.178 0.000 0.772 113 E HN 0.812 nan 8.360 nan 0.000 0.479 114 E N 0.564 120.699 120.200 -0.109 0.000 2.046 114 E HA -0.188 4.162 4.350 -0.001 0.000 0.190 114 E C 1.784 178.269 176.600 -0.192 0.000 0.982 114 E CA 0.813 57.097 56.400 -0.193 0.000 0.800 114 E CB 0.128 29.744 29.700 -0.140 0.000 0.756 114 E HN 0.266 nan 8.360 nan 0.000 0.449 115 E N 0.015 120.147 120.200 -0.114 0.000 2.118 115 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 115 E C 1.959 178.526 176.600 -0.054 0.000 0.992 115 E CA 0.849 57.194 56.400 -0.091 0.000 0.804 115 E CB -0.082 29.619 29.700 0.002 0.000 0.741 115 E HN 0.286 nan 8.360 nan 0.000 0.458 116 A N 0.795 123.617 122.820 0.003 0.000 1.898 116 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 116 A C 2.370 179.954 177.584 -0.001 0.000 1.181 116 A CA 1.821 53.921 52.037 0.105 0.000 0.620 116 A CB -0.816 18.235 19.000 0.085 0.000 0.819 116 A HN 0.186 nan 8.150 nan 0.000 0.442 117 T N -0.178 114.216 114.554 -0.267 0.000 2.803 117 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 117 T C 2.167 176.679 174.700 -0.312 0.000 1.052 117 T CA 1.583 63.408 62.100 -0.458 0.000 1.136 117 T CB -0.429 67.981 68.868 -0.763 0.000 0.864 117 T HN 0.561 nan 8.240 nan 0.000 0.467 118 S N 0.623 116.109 115.700 -0.356 0.000 2.372 118 S HA -0.161 4.308 4.470 -0.001 0.000 0.227 118 S C 1.655 175.994 174.600 -0.436 0.000 1.044 118 S CA 1.461 59.382 58.200 -0.465 0.000 1.050 118 S CB -0.557 62.221 63.200 -0.702 0.000 0.901 118 S HN 0.564 nan 8.310 nan 0.000 0.447 119 F N 1.159 121.059 119.950 -0.083 0.000 2.187 119 F HA 0.140 4.667 4.527 -0.001 0.000 0.295 119 F C 2.275 178.064 175.800 -0.018 0.000 1.091 119 F CA 0.335 58.306 58.000 -0.047 0.000 1.308 119 F CB -0.348 38.635 39.000 -0.028 0.000 1.030 119 F HN 0.187 nan 8.300 nan 0.000 0.487 120 I N 0.488 121.158 120.570 0.167 0.000 2.194 120 I HA -0.303 3.867 4.170 -0.001 0.000 0.246 120 I C 2.462 178.626 176.117 0.078 0.000 1.093 120 I CA 1.511 62.897 61.300 0.144 0.000 1.355 120 I CB -1.103 36.984 38.000 0.146 0.000 1.046 120 I HN 0.166 nan 8.210 nan 0.000 0.413 121 K N 0.988 121.380 120.400 -0.012 0.000 2.057 121 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 121 K C 2.068 178.673 176.600 0.009 0.000 1.049 121 K CA 1.383 57.654 56.287 -0.026 0.000 0.931 121 K CB -0.144 32.300 32.500 -0.094 0.000 0.714 121 K HN 0.466 nan 8.250 nan 0.000 0.440 122 Q N 0.122 119.925 119.800 0.005 0.000 2.045 122 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 122 Q C 2.277 178.305 176.000 0.047 0.000 0.991 122 Q CA 1.895 57.709 55.803 0.019 0.000 0.851 122 Q CB -0.325 28.420 28.738 0.012 0.000 0.911 122 Q HN 0.240 nan 8.270 nan 0.000 0.418 123 I N 0.723 121.338 120.570 0.075 0.000 2.091 123 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 123 I C 2.281 178.430 176.117 0.052 0.000 1.061 123 I CA 1.380 62.725 61.300 0.075 0.000 1.317 123 I CB -0.425 37.637 38.000 0.103 0.000 1.031 123 I HN 0.159 nan 8.210 nan 0.000 0.401 124 L N -0.054 121.205 121.223 0.061 0.000 2.129 124 L HA -0.287 4.053 4.340 -0.001 0.000 0.212 124 L C 2.048 178.927 176.870 0.015 0.000 1.087 124 L CA 1.320 56.185 54.840 0.042 0.000 0.757 124 L CB -0.806 41.297 42.059 0.073 0.000 0.896 124 L HN 0.293 nan 8.230 nan 0.000 0.434 125 D N 0.010 120.430 120.400 0.034 0.000 2.084 125 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 125 D C 2.183 178.456 176.300 -0.045 0.000 0.990 125 D CA 1.547 55.577 54.000 0.050 0.000 0.826 125 D CB -0.447 40.426 40.800 0.122 0.000 0.971 125 D HN 0.283 nan 8.370 nan 0.000 0.453 126 G N 0.240 109.006 108.800 -0.056 0.000 2.442 126 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 126 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 126 G C 1.772 176.643 174.900 -0.048 0.000 1.141 126 G CA 0.866 45.876 45.100 -0.151 0.000 0.763 126 G HN 0.239 nan 8.290 nan 0.000 0.554 127 V N 1.272 121.179 119.914 -0.012 0.000 2.427 127 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 127 V C 2.616 178.664 176.094 -0.077 0.000 1.051 127 V CA 1.920 64.209 62.300 -0.018 0.000 1.048 127 V CB -0.456 31.314 31.823 -0.090 0.000 0.666 127 V HN 0.417 nan 8.190 nan 0.000 0.456 128 N N -0.212 118.434 118.700 -0.089 0.000 2.188 128 N HA -0.217 4.523 4.740 -0.001 0.000 0.184 128 N C 1.775 177.291 175.510 0.009 0.000 1.018 128 N CA 1.536 54.548 53.050 -0.065 0.000 0.858 128 N CB -0.424 38.052 38.487 -0.018 0.000 0.989 128 N HN 0.588 nan 8.380 nan 0.000 0.426 129 Y N 0.774 120.980 120.300 -0.158 0.000 2.207 129 Y HA -0.106 4.444 4.550 -0.001 0.000 0.287 129 Y C 1.874 177.739 175.900 -0.058 0.000 1.156 129 Y CA 1.517 59.513 58.100 -0.173 0.000 1.182 129 Y CB -0.240 37.912 38.460 -0.514 0.000 0.979 129 Y HN 0.086 nan 8.280 nan 0.000 0.521 130 L N -1.254 119.973 121.223 0.006 0.000 2.044 130 L HA -0.198 4.142 4.340 -0.001 0.000 0.205 130 L C 2.310 179.188 176.870 0.013 0.000 1.075 130 L CA 1.402 56.251 54.840 0.015 0.000 0.747 130 L CB -0.811 41.372 42.059 0.205 0.000 0.903 130 L HN 0.143 nan 8.230 nan 0.000 0.435 131 H N -0.576 118.440 119.070 -0.089 0.000 2.457 131 H HA -0.131 4.425 4.556 -0.001 0.000 0.297 131 H C 2.319 177.588 175.328 -0.098 0.000 1.092 131 H CA 1.670 57.670 56.048 -0.080 0.000 1.309 131 H CB -0.599 29.135 29.762 -0.046 0.000 1.382 131 H HN 0.242 nan 8.280 nan 0.000 0.535 132 T N 0.510 115.057 114.554 -0.012 0.000 2.777 132 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 132 T C 1.613 176.232 174.700 -0.135 0.000 1.040 132 T CA 0.966 63.019 62.100 -0.077 0.000 1.141 132 T CB 0.059 68.860 68.868 -0.113 0.000 0.868 132 T HN 0.229 nan 8.240 nan 0.000 0.444 133 K N 0.999 121.265 120.400 -0.224 0.000 2.522 133 K HA 0.147 4.466 4.320 -0.001 0.000 0.194 133 K C 0.260 176.771 176.600 -0.148 0.000 1.026 133 K CA 0.131 56.291 56.287 -0.212 0.000 1.119 133 K CB 0.032 32.349 32.500 -0.304 0.000 0.856 133 K HN 0.287 nan 8.250 nan 0.000 0.513 134 K N 0.289 120.612 120.400 -0.128 0.000 3.071 134 K HA -0.163 4.156 4.320 -0.001 0.000 0.265 134 K C -0.468 176.044 176.600 -0.147 0.000 1.060 134 K CA 0.472 56.683 56.287 -0.127 0.000 0.767 134 K CB -1.636 30.808 32.500 -0.093 0.000 1.241 134 K HN 0.228 nan 8.250 nan 0.000 0.486 135 I N 0.190 120.665 120.570 -0.158 0.000 2.460 135 I HA 0.534 4.703 4.170 -0.001 0.000 0.298 135 I C 0.111 176.101 176.117 -0.211 0.000 0.989 135 I CA -0.917 60.305 61.300 -0.131 0.000 1.173 135 I CB 1.955 39.917 38.000 -0.064 0.000 1.338 135 I HN 0.150 nan 8.210 nan 0.000 0.456 136 A N 4.217 126.883 122.820 -0.257 0.000 2.340 136 A HA 0.388 4.708 4.320 -0.001 0.000 0.297 136 A C -0.950 176.352 177.584 -0.469 0.000 1.195 136 A CA -0.466 51.257 52.037 -0.523 0.000 0.769 136 A CB 0.341 18.786 19.000 -0.926 0.000 1.163 136 A HN 0.703 nan 8.150 nan 0.000 0.472 137 H N 3.611 122.489 119.070 -0.320 0.000 3.004 137 H HA 0.318 4.874 4.556 -0.001 0.000 0.267 137 H C -0.186 174.968 175.328 -0.290 0.000 1.165 137 H CA -0.723 55.187 56.048 -0.229 0.000 1.450 137 H CB -0.120 29.506 29.762 -0.227 0.000 1.488 137 H HN 0.615 nan 8.280 nan 0.000 0.478 138 F N 1.242 121.301 119.950 0.183 0.000 2.367 138 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 138 F C 1.293 177.107 175.800 0.023 0.000 1.094 138 F CA 0.413 58.386 58.000 -0.046 0.000 1.409 138 F CB 0.247 38.972 39.000 -0.459 0.000 1.064 138 F HN 0.406 nan 8.300 nan 0.000 0.528 139 D N 1.101 121.689 120.400 0.313 0.000 2.468 139 D HA 0.253 4.893 4.640 -0.001 0.000 0.218 139 D C -0.780 175.343 176.300 -0.295 0.000 1.155 139 D CA 0.206 54.281 54.000 0.125 0.000 0.924 139 D CB -0.014 40.947 40.800 0.269 0.000 1.029 139 D HN 0.071 nan 8.370 nan 0.000 0.515 140 L N 4.989 126.076 121.223 -0.226 0.000 2.408 140 L HA 0.338 4.677 4.340 -0.001 0.000 0.257 140 L C 0.249 176.898 176.870 -0.369 0.000 1.053 140 L CA -0.658 53.981 54.840 -0.335 0.000 0.922 140 L CB 0.392 42.315 42.059 -0.227 0.000 1.261 140 L HN 0.179 nan 8.230 nan 0.000 0.458 141 K N 0.796 120.921 120.400 -0.458 0.000 2.350 141 K HA 0.635 4.954 4.320 -0.001 0.000 0.241 141 K C -2.549 173.700 176.600 -0.585 0.000 0.994 141 K CA -1.954 53.850 56.287 -0.805 0.000 0.839 141 K CB 1.952 34.059 32.500 -0.654 0.000 1.244 141 K HN -0.197 nan 8.250 nan 0.000 0.443 142 P HA -0.132 nan 4.420 nan 0.000 0.223 142 P C 0.146 177.246 177.300 -0.333 0.000 1.144 142 P CA 1.159 63.833 63.100 -0.711 0.000 0.783 142 P CB 0.181 31.044 31.700 -1.394 0.000 0.771 143 E N -1.551 118.507 120.200 -0.237 0.000 2.442 143 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 143 E C 1.410 177.979 176.600 -0.051 0.000 1.030 143 E CA 0.486 56.837 56.400 -0.081 0.000 0.869 143 E CB -0.653 29.023 29.700 -0.039 0.000 0.857 143 E HN 0.372 nan 8.360 nan 0.000 0.505 144 N N -0.232 118.405 118.700 -0.105 0.000 2.392 144 N HA 0.122 4.862 4.740 -0.001 0.000 0.177 144 N C -0.260 175.228 175.510 -0.037 0.000 1.066 144 N CA -0.014 52.995 53.050 -0.068 0.000 0.895 144 N CB 0.534 38.933 38.487 -0.146 0.000 0.988 144 N HN 0.095 nan 8.380 nan 0.000 0.457 145 I N 2.156 122.702 120.570 -0.041 0.000 2.269 145 I HA 0.127 4.297 4.170 -0.001 0.000 0.293 145 I C -0.139 176.021 176.117 0.071 0.000 1.106 145 I CA 0.071 61.388 61.300 0.028 0.000 1.248 145 I CB 0.388 38.422 38.000 0.056 0.000 1.444 145 I HN -0.025 nan 8.210 nan 0.000 0.497 146 M N 5.420 125.071 119.600 0.084 0.000 2.649 146 M HA 0.550 5.030 4.480 -0.001 0.000 0.294 146 M C -0.605 175.753 176.300 0.096 0.000 1.206 146 M CA -0.908 54.447 55.300 0.093 0.000 0.928 146 M CB 1.822 34.480 32.600 0.097 0.000 1.571 146 M HN 0.217 nan 8.290 nan 0.000 0.501 147 L N 0.419 121.692 121.223 0.082 0.000 2.381 147 L HA 0.413 4.753 4.340 -0.001 0.000 0.268 147 L C 0.716 177.625 176.870 0.066 0.000 0.997 147 L CA 0.008 54.886 54.840 0.063 0.000 0.818 147 L CB 1.687 43.748 42.059 0.002 0.000 1.310 147 L HN 0.679 nan 8.230 nan 0.000 0.416 148 L N 0.755 122.023 121.223 0.075 0.000 2.007 148 L HA 0.063 4.403 4.340 -0.001 0.000 0.205 148 L C -0.111 176.775 176.870 0.025 0.000 1.073 148 L CA 1.303 56.170 54.840 0.045 0.000 0.744 148 L CB 0.344 42.415 42.059 0.020 0.000 0.898 148 L HN 0.729 nan 8.230 nan 0.000 0.435 149 D N -2.348 118.062 120.400 0.017 0.000 2.780 149 D HA 0.145 4.785 4.640 -0.001 0.000 0.242 149 D C 0.115 176.408 176.300 -0.013 0.000 1.135 149 D CA -0.418 53.588 54.000 0.009 0.000 0.859 149 D CB 1.932 42.736 40.800 0.008 0.000 1.530 149 D HN -0.145 nan 8.370 nan 0.000 0.493 150 K N 1.703 122.119 120.400 0.027 0.000 2.305 150 K HA 0.059 4.378 4.320 -0.001 0.000 0.199 150 K C 0.908 177.576 176.600 0.114 0.000 1.047 150 K CA 0.397 56.726 56.287 0.070 0.000 0.976 150 K CB 0.238 32.823 32.500 0.142 0.000 0.765 150 K HN 0.333 nan 8.250 nan 0.000 0.474 151 N N 0.875 119.623 118.700 0.080 0.000 2.270 151 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 151 N C 0.511 176.075 175.510 0.090 0.000 1.016 151 N CA 0.624 53.730 53.050 0.093 0.000 0.870 151 N CB -0.005 38.518 38.487 0.060 0.000 0.979 151 N HN 0.157 nan 8.380 nan 0.000 0.431 152 I N 2.900 123.497 120.570 0.046 0.000 2.692 152 I HA -0.028 4.141 4.170 -0.001 0.000 0.284 152 I C -0.814 175.346 176.117 0.072 0.000 1.159 152 I CA -1.260 60.062 61.300 0.037 0.000 1.423 152 I CB 0.417 38.421 38.000 0.006 0.000 1.380 152 I HN -0.048 nan 8.210 nan 0.000 0.580 153 P HA -0.140 nan 4.420 nan 0.000 0.214 153 P C 0.381 177.773 177.300 0.154 0.000 1.163 153 P CA 1.648 64.827 63.100 0.132 0.000 0.889 153 P CB 0.226 31.971 31.700 0.075 0.000 0.790 154 I N 0.727 121.333 120.570 0.060 0.000 2.390 154 I HA 0.286 4.456 4.170 -0.001 0.000 0.283 154 I C -2.389 173.719 176.117 -0.015 0.000 1.016 154 I CA -2.545 58.776 61.300 0.034 0.000 1.151 154 I CB 1.878 39.837 38.000 -0.069 0.000 1.293 154 I HN -0.129 nan 8.210 nan 0.000 0.458 155 P HA 0.226 nan 4.420 nan 0.000 0.278 155 P C -0.974 176.342 177.300 0.026 0.000 1.266 155 P CA -0.374 62.669 63.100 -0.094 0.000 0.807 155 P CB 0.531 32.014 31.700 -0.362 0.000 1.094 156 H N -0.261 118.799 119.070 -0.018 0.000 2.502 156 H HA 0.463 5.018 4.556 -0.001 0.000 0.327 156 H C -0.347 175.012 175.328 0.051 0.000 1.099 156 H CA -0.212 55.857 56.048 0.037 0.000 1.323 156 H CB 0.158 29.943 29.762 0.039 0.000 1.450 156 H HN 0.205 nan 8.280 nan 0.000 0.502 157 I N 5.188 125.808 120.570 0.083 0.000 2.359 157 I HA 0.231 4.400 4.170 -0.001 0.000 0.294 157 I C -0.405 175.855 176.117 0.239 0.000 0.987 157 I CA -0.635 60.751 61.300 0.143 0.000 1.225 157 I CB 0.916 38.975 38.000 0.099 0.000 1.366 157 I HN 0.408 nan 8.210 nan 0.000 0.466 158 K N 7.128 127.651 120.400 0.205 0.000 2.316 158 K HA 0.623 4.943 4.320 -0.001 0.000 0.251 158 K C -1.071 175.630 176.600 0.169 0.000 0.934 158 K CA -0.713 55.694 56.287 0.201 0.000 0.802 158 K CB 2.573 35.180 32.500 0.179 0.000 1.171 158 K HN 0.482 nan 8.250 nan 0.000 0.426 159 L N 4.540 125.885 121.223 0.203 0.000 2.307 159 L HA 0.555 4.895 4.340 -0.001 0.000 0.284 159 L C 0.340 177.379 176.870 0.281 0.000 1.023 159 L CA -0.934 54.021 54.840 0.191 0.000 0.810 159 L CB 0.906 43.085 42.059 0.200 0.000 1.231 159 L HN 0.572 nan 8.230 nan 0.000 0.423 160 I N -1.522 119.160 120.570 0.187 0.000 3.264 160 I HA 0.598 4.768 4.170 -0.001 0.000 0.309 160 I C -0.302 175.910 176.117 0.158 0.000 1.099 160 I CA -0.756 60.680 61.300 0.227 0.000 0.989 160 I CB 1.625 39.726 38.000 0.169 0.000 1.250 160 I HN 0.542 nan 8.210 nan 0.000 0.478 161 D N 1.083 121.604 120.400 0.202 0.000 3.357 161 D HA -0.215 4.424 4.640 -0.001 0.000 0.238 161 D C -0.520 175.792 176.300 0.020 0.000 1.126 161 D CA 0.595 54.687 54.000 0.153 0.000 0.984 161 D CB -0.450 40.434 40.800 0.139 0.000 0.925 161 D HN 0.586 nan 8.370 nan 0.000 0.414 162 F N 0.253 120.180 119.950 -0.038 0.000 2.663 162 F HA 0.270 4.796 4.527 -0.001 0.000 0.299 162 F C 2.272 178.047 175.800 -0.042 0.000 1.143 162 F CA 0.355 58.234 58.000 -0.203 0.000 1.387 162 F CB 0.418 39.307 39.000 -0.185 0.000 1.019 162 F HN 0.343 nan 8.300 nan 0.000 0.523 163 G N 0.079 108.973 108.800 0.156 0.000 2.442 163 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 163 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 163 G C 1.100 176.122 174.900 0.203 0.000 1.141 163 G CA 0.591 45.788 45.100 0.161 0.000 0.763 163 G HN 0.277 nan 8.290 nan 0.000 0.554 164 L N 1.126 122.506 121.223 0.262 0.000 3.036 164 L HA 0.617 4.957 4.340 -0.001 0.000 0.237 164 L C 0.705 177.909 176.870 0.557 0.000 1.319 164 L CA -0.250 54.875 54.840 0.475 0.000 1.112 164 L CB 0.563 42.975 42.059 0.588 0.000 1.480 164 L HN 0.187 nan 8.230 nan 0.000 0.506 165 A N -0.960 122.083 122.820 0.370 0.000 2.337 165 A HA 0.754 5.073 4.320 -0.001 0.000 0.331 165 A C -1.018 176.793 177.584 0.377 0.000 1.137 165 A CA -0.405 51.832 52.037 0.333 0.000 0.807 165 A CB 1.142 20.268 19.000 0.209 0.000 1.250 165 A HN 0.323 nan 8.150 nan 0.000 0.468 166 H N 0.999 120.201 119.070 0.219 0.000 3.026 166 H HA 0.238 4.794 4.556 -0.001 0.000 0.352 166 H C -1.197 174.091 175.328 -0.067 0.000 1.090 166 H CA -0.296 55.773 56.048 0.035 0.000 1.268 166 H CB 1.467 31.136 29.762 -0.156 0.000 1.816 166 H HN 0.825 nan 8.280 nan 0.000 0.518 167 E N 5.324 125.306 120.200 -0.363 0.000 2.220 167 E HA 0.144 4.494 4.350 -0.001 0.000 0.272 167 E C 0.269 176.806 176.600 -0.105 0.000 1.099 167 E CA -0.185 56.083 56.400 -0.219 0.000 0.907 167 E CB 0.625 30.181 29.700 -0.240 0.000 1.022 167 E HN 0.314 nan 8.360 nan 0.000 0.428 168 I N 3.948 124.503 120.570 -0.024 0.000 2.395 168 I HA 0.113 4.282 4.170 -0.001 0.000 0.289 168 I C 0.936 177.052 176.117 -0.001 0.000 1.023 168 I CA -0.420 60.896 61.300 0.026 0.000 1.350 168 I CB 0.694 38.699 38.000 0.009 0.000 1.409 168 I HN 0.434 nan 8.210 nan 0.000 0.507 169 E N 4.423 124.638 120.200 0.025 0.000 2.849 169 E HA 0.179 4.529 4.350 -0.001 0.000 0.257 169 E C 0.094 176.702 176.600 0.013 0.000 1.306 169 E CA -0.478 55.930 56.400 0.013 0.000 1.058 169 E CB 1.138 30.855 29.700 0.028 0.000 1.249 169 E HN 0.475 nan 8.360 nan 0.000 0.638 170 D N -0.338 120.068 120.400 0.009 0.000 2.320 170 D HA 0.025 4.665 4.640 -0.001 0.000 0.228 170 D C 1.597 177.906 176.300 0.015 0.000 0.978 170 D CA 0.981 54.986 54.000 0.009 0.000 0.905 170 D CB -0.095 40.707 40.800 0.003 0.000 1.051 170 D HN 0.566 nan 8.370 nan 0.000 0.471 171 G N 0.746 109.555 108.800 0.016 0.000 2.539 171 G HA2 0.031 3.991 3.960 -0.001 0.000 0.215 171 G HA3 0.031 3.991 3.960 -0.001 0.000 0.215 171 G C 0.768 175.684 174.900 0.026 0.000 1.141 171 G CA 0.026 45.137 45.100 0.018 0.000 0.806 171 G HN 0.088 nan 8.290 nan 0.000 0.533 172 V N 1.427 121.363 119.914 0.036 0.000 2.521 172 V HA 0.167 4.287 4.120 -0.001 0.000 0.286 172 V C 0.349 176.485 176.094 0.070 0.000 1.034 172 V CA -0.403 61.929 62.300 0.053 0.000 1.045 172 V CB 1.257 33.120 31.823 0.067 0.000 0.974 172 V HN 0.367 nan 8.190 nan 0.000 0.480 173 E N 3.345 123.582 120.200 0.062 0.000 2.319 173 E HA 0.432 4.781 4.350 -0.001 0.000 0.268 173 E C -1.322 175.347 176.600 0.116 0.000 1.050 173 E CA -0.601 55.834 56.400 0.058 0.000 0.878 173 E CB 1.088 30.791 29.700 0.005 0.000 1.066 173 E HN 0.530 nan 8.360 nan 0.000 0.406 174 F N 3.285 123.169 119.950 -0.111 0.000 2.941 174 F HA 0.364 4.891 4.527 -0.001 0.000 0.359 174 F C -1.324 174.329 175.800 -0.246 0.000 1.231 174 F CA -0.618 57.273 58.000 -0.181 0.000 1.089 174 F CB 0.658 39.525 39.000 -0.222 0.000 1.407 174 F HN 0.234 nan 8.300 nan 0.000 0.538 175 K N 4.004 123.963 120.400 -0.736 0.000 2.123 175 K HA 0.625 4.945 4.320 -0.001 0.000 0.259 175 K C -1.016 174.966 176.600 -1.030 0.000 0.960 175 K CA -1.057 54.692 56.287 -0.896 0.000 0.872 175 K CB 1.954 33.823 32.500 -1.051 0.000 1.079 175 K HN 0.646 nan 8.250 nan 0.000 0.440 176 N N 0.649 118.876 118.700 -0.788 0.000 3.322 176 N HA 0.266 5.005 4.740 -0.001 0.000 0.233 176 N C -2.010 173.447 175.510 -0.089 0.000 1.399 176 N CA -0.626 52.188 53.050 -0.393 0.000 0.894 176 N CB 0.993 39.208 38.487 -0.454 0.000 1.440 176 N HN 0.326 nan 8.380 nan 0.000 0.503 177 I N 2.686 123.258 120.570 0.004 0.000 2.359 177 I HA 0.455 4.625 4.170 -0.001 0.000 0.294 177 I C -0.644 175.449 176.117 -0.040 0.000 0.987 177 I CA -0.039 61.284 61.300 0.038 0.000 1.225 177 I CB 0.443 38.464 38.000 0.036 0.000 1.366 177 I HN 0.616 nan 8.210 nan 0.000 0.466 178 F N 3.694 123.602 119.950 -0.071 0.000 3.064 178 F HA 0.578 5.104 4.527 -0.001 0.000 0.322 178 F C 1.421 177.230 175.800 0.015 0.000 1.463 178 F CA 0.262 58.239 58.000 -0.040 0.000 1.044 178 F CB 0.212 39.175 39.000 -0.061 0.000 1.743 178 F HN 0.448 nan 8.300 nan 0.000 0.423 179 G N -0.493 108.532 108.800 0.374 0.000 2.751 179 G HA2 0.146 4.106 3.960 -0.001 0.000 0.187 179 G HA3 0.146 4.106 3.960 -0.001 0.000 0.187 179 G C -0.508 174.500 174.900 0.180 0.000 1.733 179 G CA 0.154 45.403 45.100 0.249 0.000 0.898 179 G HN 0.382 nan 8.290 nan 0.000 0.408 180 T N 2.453 117.132 114.554 0.208 0.000 2.806 180 T HA 0.381 4.731 4.350 -0.001 0.000 0.290 180 T C -1.453 173.299 174.700 0.086 0.000 0.966 180 T CA -0.914 61.291 62.100 0.175 0.000 1.060 180 T CB 1.993 71.046 68.868 0.308 0.000 0.927 180 T HN 0.020 nan 8.240 nan 0.000 0.485 181 P HA -0.203 nan 4.420 nan 0.000 0.219 181 P C 1.316 178.549 177.300 -0.113 0.000 1.158 181 P CA 1.379 64.454 63.100 -0.041 0.000 0.895 181 P CB 0.321 31.993 31.700 -0.046 0.000 0.792 182 E N -1.649 118.379 120.200 -0.287 0.000 2.016 182 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 182 E C 0.698 177.085 176.600 -0.355 0.000 0.985 182 E CA 0.854 56.940 56.400 -0.523 0.000 0.802 182 E CB -0.339 28.628 29.700 -1.222 0.000 0.762 182 E HN 0.297 nan 8.360 nan 0.000 0.448 183 F N 1.072 121.098 119.950 0.127 0.000 2.980 183 F HA 0.183 4.710 4.527 -0.001 0.000 0.299 183 F C -0.140 175.784 175.800 0.207 0.000 1.211 183 F CA -0.765 57.336 58.000 0.168 0.000 1.328 183 F CB 0.210 39.268 39.000 0.098 0.000 1.154 183 F HN -0.205 nan 8.300 nan 0.000 0.528 184 V N -1.380 118.688 119.914 0.255 0.000 2.604 184 V HA 0.909 5.028 4.120 -0.001 0.000 0.305 184 V C 0.170 176.046 176.094 -0.364 0.000 1.043 184 V CA -1.631 60.701 62.300 0.052 0.000 0.888 184 V CB 1.050 32.866 31.823 -0.010 0.000 0.995 184 V HN 0.215 nan 8.190 nan 0.000 0.429 185 A N 4.392 126.844 122.820 -0.614 0.000 2.386 185 A HA 0.648 4.968 4.320 -0.001 0.000 0.248 185 A C -1.390 175.642 177.584 -0.921 0.000 1.082 185 A CA -1.138 50.122 52.037 -1.295 0.000 0.789 185 A CB 0.067 18.678 19.000 -0.649 0.000 1.025 185 A HN 0.788 nan 8.150 nan 0.000 0.490 186 P HA -0.159 nan 4.420 nan 0.000 0.220 186 P C 1.171 178.247 177.300 -0.373 0.000 1.148 186 P CA 1.523 64.262 63.100 -0.602 0.000 0.803 186 P CB 0.072 31.428 31.700 -0.573 0.000 0.782 187 E N -0.567 119.420 120.200 -0.355 0.000 2.204 187 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 187 E C 1.696 178.169 176.600 -0.211 0.000 0.990 187 E CA 0.903 57.164 56.400 -0.231 0.000 0.821 187 E CB -0.757 28.833 29.700 -0.184 0.000 0.750 187 E HN 0.148 nan 8.360 nan 0.000 0.477 188 I N 1.436 121.865 120.570 -0.235 0.000 2.406 188 I HA -0.132 4.038 4.170 -0.001 0.000 0.249 188 I C 2.375 178.419 176.117 -0.120 0.000 1.122 188 I CA 0.490 61.687 61.300 -0.172 0.000 1.431 188 I CB -0.231 37.677 38.000 -0.153 0.000 1.087 188 I HN 0.045 nan 8.210 nan 0.000 0.424 189 V N 1.239 121.058 119.914 -0.158 0.000 2.270 189 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 189 V C 0.757 176.810 176.094 -0.067 0.000 1.043 189 V CA 1.124 63.356 62.300 -0.113 0.000 1.014 189 V CB -0.902 30.826 31.823 -0.158 0.000 0.645 189 V HN 0.408 nan 8.190 nan 0.000 0.447 190 N N -0.816 117.834 118.700 -0.084 0.000 2.503 190 N HA 0.129 4.869 4.740 -0.001 0.000 0.267 190 N C -0.506 175.007 175.510 0.005 0.000 1.214 190 N CA -0.305 52.724 53.050 -0.035 0.000 0.959 190 N CB 0.014 38.466 38.487 -0.058 0.000 1.142 190 N HN 0.287 nan 8.380 nan 0.000 0.455 191 Y N 0.946 121.186 120.300 -0.100 0.000 2.623 191 Y HA 0.117 4.666 4.550 -0.001 0.000 0.341 191 Y C -0.212 175.625 175.900 -0.106 0.000 1.292 191 Y CA 0.097 58.132 58.100 -0.109 0.000 1.840 191 Y CB -0.667 37.733 38.460 -0.099 0.000 1.865 191 Y HN 0.427 nan 8.280 nan 0.000 0.440 192 E N 4.079 124.155 120.200 -0.207 0.000 2.263 192 E HA 0.361 4.711 4.350 -0.001 0.000 0.264 192 E C -2.490 173.966 176.600 -0.241 0.000 0.923 192 E CA -2.596 53.695 56.400 -0.182 0.000 0.802 192 E CB 1.426 31.052 29.700 -0.124 0.000 1.228 192 E HN 0.209 nan 8.360 nan 0.000 0.417 193 P HA 0.038 nan 4.420 nan 0.000 0.269 193 P C -0.791 176.448 177.300 -0.101 0.000 1.209 193 P CA 0.426 63.440 63.100 -0.144 0.000 0.776 193 P CB 0.625 32.279 31.700 -0.078 0.000 0.876 194 L N 1.238 122.433 121.223 -0.048 0.000 2.323 194 L HA 0.878 5.218 4.340 -0.001 0.000 0.265 194 L C 0.933 177.889 176.870 0.144 0.000 1.012 194 L CA -0.505 54.358 54.840 0.040 0.000 0.820 194 L CB 2.211 44.284 42.059 0.023 0.000 1.334 194 L HN 0.546 nan 8.230 nan 0.000 0.427 195 G N -0.015 108.884 108.800 0.165 0.000 2.753 195 G HA2 0.398 4.357 3.960 -0.001 0.000 0.303 195 G HA3 0.398 4.357 3.960 -0.001 0.000 0.303 195 G C 0.092 175.008 174.900 0.026 0.000 1.242 195 G CA -0.718 44.447 45.100 0.108 0.000 0.810 195 G HN 0.443 nan 8.290 nan 0.000 0.515 196 L N 0.096 121.260 121.223 -0.098 0.000 2.201 196 L HA 0.036 4.376 4.340 -0.001 0.000 0.212 196 L C 2.656 179.514 176.870 -0.020 0.000 1.105 196 L CA 1.155 55.845 54.840 -0.251 0.000 0.775 196 L CB -0.339 41.477 42.059 -0.406 0.000 0.913 196 L HN 0.543 nan 8.230 nan 0.000 0.440 197 E N 0.837 121.058 120.200 0.034 0.000 2.147 197 E HA -0.267 4.083 4.350 -0.001 0.000 0.199 197 E C 2.317 178.974 176.600 0.095 0.000 1.005 197 E CA 1.468 57.914 56.400 0.078 0.000 0.810 197 E CB -0.400 29.333 29.700 0.054 0.000 0.736 197 E HN 0.499 nan 8.360 nan 0.000 0.460 198 A N 1.358 124.221 122.820 0.071 0.000 1.917 198 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 198 A C 1.670 179.327 177.584 0.121 0.000 1.182 198 A CA 2.086 54.176 52.037 0.087 0.000 0.633 198 A CB -0.669 18.421 19.000 0.149 0.000 0.819 198 A HN 0.153 nan 8.150 nan 0.000 0.448 199 D N -0.455 119.979 120.400 0.057 0.000 2.123 199 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 199 D C 1.979 178.348 176.300 0.114 0.000 0.992 199 D CA 1.383 55.423 54.000 0.067 0.000 0.833 199 D CB -0.298 40.563 40.800 0.102 0.000 0.954 199 D HN 0.303 nan 8.370 nan 0.000 0.455 200 M N -0.625 119.054 119.600 0.132 0.000 2.159 200 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 200 M C 2.107 178.461 176.300 0.090 0.000 1.063 200 M CA 0.842 56.190 55.300 0.081 0.000 1.110 200 M CB -1.263 31.379 32.600 0.070 0.000 1.374 200 M HN 0.359 nan 8.290 nan 0.000 0.411 201 W N 1.833 123.114 121.300 -0.031 0.000 2.317 201 W HA -0.238 4.421 4.660 -0.001 0.000 0.318 201 W C 2.113 178.632 176.519 -0.000 0.000 1.227 201 W CA 2.232 59.552 57.345 -0.042 0.000 1.269 201 W CB -0.609 28.816 29.460 -0.059 0.000 1.155 201 W HN 0.254 nan 8.180 nan 0.000 0.484 202 S N 1.344 117.204 115.700 0.266 0.000 2.368 202 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 202 S C 1.795 176.435 174.600 0.067 0.000 1.044 202 S CA 2.009 60.324 58.200 0.191 0.000 1.062 202 S CB -0.820 62.471 63.200 0.152 0.000 0.931 202 S HN 0.180 nan 8.310 nan 0.000 0.440 203 I N 2.011 122.605 120.570 0.039 0.000 2.145 203 I HA -0.195 3.975 4.170 -0.001 0.000 0.244 203 I C 2.737 178.879 176.117 0.040 0.000 1.075 203 I CA 1.820 63.151 61.300 0.051 0.000 1.332 203 I CB -2.242 35.787 38.000 0.048 0.000 1.033 203 I HN 0.403 nan 8.210 nan 0.000 0.410 204 G N 0.617 109.355 108.800 -0.103 0.000 2.422 204 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.218 204 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.218 204 G C 1.825 176.681 174.900 -0.073 0.000 1.146 204 G CA 1.011 46.006 45.100 -0.175 0.000 0.769 204 G HN 0.321 nan 8.290 nan 0.000 0.547 205 V N 1.618 121.478 119.914 -0.091 0.000 2.379 205 V HA -0.100 4.019 4.120 -0.001 0.000 0.245 205 V C 2.770 179.036 176.094 0.287 0.000 1.044 205 V CA 0.928 63.270 62.300 0.071 0.000 1.036 205 V CB -0.344 31.576 31.823 0.162 0.000 0.664 205 V HN 0.266 nan 8.190 nan 0.000 0.453 206 I N 0.705 121.435 120.570 0.266 0.000 2.226 206 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 206 I C 2.533 178.907 176.117 0.428 0.000 1.100 206 I CA 1.939 63.438 61.300 0.332 0.000 1.374 206 I CB -1.774 36.352 38.000 0.211 0.000 1.057 206 I HN 0.344 nan 8.210 nan 0.000 0.413 207 T N 0.308 115.063 114.554 0.335 0.000 2.708 207 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 207 T C 1.903 176.798 174.700 0.325 0.000 1.037 207 T CA 1.318 63.617 62.100 0.331 0.000 1.146 207 T CB -0.607 68.464 68.868 0.338 0.000 0.865 207 T HN 0.254 nan 8.240 nan 0.000 0.435 208 Y N 1.561 121.981 120.300 0.200 0.000 2.128 208 Y HA -0.143 4.407 4.550 -0.001 0.000 0.284 208 Y C 2.037 178.101 175.900 0.274 0.000 1.154 208 Y CA 1.152 59.392 58.100 0.232 0.000 1.149 208 Y CB -0.427 38.088 38.460 0.092 0.000 0.976 208 Y HN 0.171 nan 8.280 nan 0.000 0.505 209 I N -0.771 120.116 120.570 0.529 0.000 2.353 209 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 209 I C 2.370 178.796 176.117 0.516 0.000 1.119 209 I CA 0.943 62.539 61.300 0.494 0.000 1.417 209 I CB -0.340 37.995 38.000 0.558 0.000 1.078 209 I HN 0.248 nan 8.210 nan 0.000 0.421 210 L N 0.339 121.824 121.223 0.438 0.000 2.083 210 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 210 L C 2.285 179.118 176.870 -0.061 0.000 1.083 210 L CA 1.528 56.431 54.840 0.106 0.000 0.752 210 L CB -0.028 42.038 42.059 0.012 0.000 0.899 210 L HN 0.219 nan 8.230 nan 0.000 0.433 211 L N -1.708 119.552 121.223 0.062 0.000 2.375 211 L HA -0.024 4.315 4.340 -0.001 0.000 0.215 211 L C 2.178 178.983 176.870 -0.107 0.000 1.108 211 L CA 0.923 55.761 54.840 -0.003 0.000 0.830 211 L CB -0.134 41.980 42.059 0.092 0.000 0.959 211 L HN 0.418 nan 8.230 nan 0.000 0.457 212 S N -2.426 113.208 115.700 -0.110 0.000 3.313 212 S HA 0.387 4.857 4.470 -0.001 0.000 0.247 212 S C 1.383 176.006 174.600 0.038 0.000 1.058 212 S CA 0.518 58.561 58.200 -0.262 0.000 0.794 212 S CB 1.361 64.055 63.200 -0.843 0.000 0.842 212 S HN 0.282 nan 8.310 nan 0.000 0.526 213 G N 1.511 110.395 108.800 0.140 0.000 2.481 213 G HA2 0.113 4.072 3.960 -0.001 0.000 0.200 213 G HA3 0.113 4.072 3.960 -0.001 0.000 0.200 213 G C 0.216 175.128 174.900 0.021 0.000 1.012 213 G CA -0.084 45.100 45.100 0.142 0.000 0.676 213 G HN 1.311 nan 8.290 nan 0.000 0.488 214 A N 0.612 123.355 122.820 -0.128 0.000 2.331 214 A HA 0.788 5.107 4.320 -0.001 0.000 0.283 214 A C 0.597 178.227 177.584 0.078 0.000 1.142 214 A CA 0.939 52.871 52.037 -0.176 0.000 0.812 214 A CB 1.041 19.670 19.000 -0.618 0.000 1.074 214 A HN 1.378 nan 8.150 nan 0.000 0.497 215 S N 2.009 117.726 115.700 0.027 0.000 2.565 215 S HA 0.441 4.911 4.470 -0.001 0.000 0.274 215 S C -1.247 173.222 174.600 -0.218 0.000 1.309 215 S CA -1.250 56.948 58.200 -0.004 0.000 1.043 215 S CB 0.617 63.783 63.200 -0.056 0.000 0.939 215 S HN 0.580 nan 8.310 nan 0.000 0.504 216 P HA 0.135 nan 4.420 nan 0.000 0.236 216 P C 0.145 176.809 177.300 -1.059 0.000 1.177 216 P CA 0.758 63.127 63.100 -1.218 0.000 0.773 216 P CB 0.022 30.502 31.700 -2.035 0.000 0.878 217 F N -1.648 118.160 119.950 -0.236 0.000 2.834 217 F HA 0.284 4.811 4.527 -0.001 0.000 0.332 217 F C 1.076 176.819 175.800 -0.095 0.000 1.056 217 F CA -0.538 57.386 58.000 -0.125 0.000 1.178 217 F CB -0.129 38.825 39.000 -0.077 0.000 1.037 217 F HN -0.254 nan 8.300 nan 0.000 0.580 218 L N 0.743 121.980 121.223 0.023 0.000 2.410 218 L HA 0.484 4.823 4.340 -0.001 0.000 0.273 218 L C 0.912 177.777 176.870 -0.009 0.000 1.152 218 L CA 0.293 55.126 54.840 -0.010 0.000 0.855 218 L CB 0.742 42.768 42.059 -0.056 0.000 1.129 218 L HN 0.250 nan 8.230 nan 0.000 0.463 219 G N 2.732 111.534 108.800 0.004 0.000 2.601 219 G HA2 0.115 4.075 3.960 -0.001 0.000 0.214 219 G HA3 0.115 4.075 3.960 -0.001 0.000 0.214 219 G C 0.231 175.132 174.900 0.003 0.000 2.067 219 G CA 0.537 45.641 45.100 0.007 0.000 0.774 219 G HN 0.652 nan 8.290 nan 0.000 0.729 220 D N -0.826 119.577 120.400 0.004 0.000 3.050 220 D HA 0.128 4.767 4.640 -0.001 0.000 0.281 220 D C 1.052 177.351 176.300 -0.001 0.000 1.246 220 D CA 1.058 55.059 54.000 0.002 0.000 1.073 220 D CB 0.368 41.172 40.800 0.006 0.000 1.382 220 D HN 0.439 nan 8.370 nan 0.000 0.433 221 T N -1.039 113.515 114.554 0.000 0.000 2.927 221 T HA 0.306 4.655 4.350 -0.001 0.000 0.281 221 T C 0.985 175.682 174.700 -0.004 0.000 0.998 221 T CA -0.604 61.495 62.100 -0.002 0.000 1.019 221 T CB 2.890 71.757 68.868 -0.001 0.000 1.061 221 T HN -0.155 nan 8.240 nan 0.000 0.518 222 K N 0.036 120.432 120.400 -0.007 0.000 2.063 222 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 222 K C 2.254 178.849 176.600 -0.009 0.000 1.048 222 K CA 1.241 57.522 56.287 -0.010 0.000 0.928 222 K CB -0.181 32.312 32.500 -0.011 0.000 0.713 222 K HN 0.683 nan 8.250 nan 0.000 0.442 223 Q N 0.982 120.778 119.800 -0.007 0.000 2.045 223 Q HA -0.240 4.100 4.340 -0.001 0.000 0.206 223 Q C 1.776 177.775 176.000 -0.002 0.000 0.991 223 Q CA 2.016 57.815 55.803 -0.007 0.000 0.851 223 Q CB -0.058 28.677 28.738 -0.005 0.000 0.911 223 Q HN 0.470 nan 8.270 nan 0.000 0.418 224 E N -0.918 119.285 120.200 0.004 0.000 2.051 224 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 224 E C 2.027 178.641 176.600 0.024 0.000 0.991 224 E CA 1.646 58.055 56.400 0.014 0.000 0.799 224 E CB -0.032 29.677 29.700 0.016 0.000 0.748 224 E HN 0.373 nan 8.360 nan 0.000 0.449 225 T N 1.502 116.066 114.554 0.017 0.000 2.720 225 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 225 T C 1.939 176.648 174.700 0.015 0.000 1.037 225 T CA 0.916 63.032 62.100 0.026 0.000 1.144 225 T CB -0.176 68.692 68.868 0.000 0.000 0.864 225 T HN 0.072 nan 8.240 nan 0.000 0.444 226 L N 0.519 121.735 121.223 -0.011 0.000 2.093 226 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 226 L C 2.955 179.805 176.870 -0.034 0.000 1.085 226 L CA 1.059 55.876 54.840 -0.038 0.000 0.755 226 L CB -0.531 41.506 42.059 -0.037 0.000 0.904 226 L HN 0.226 nan 8.230 nan 0.000 0.435 227 A N -0.085 122.731 122.820 -0.006 0.000 1.969 227 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 227 A C 2.001 179.604 177.584 0.032 0.000 1.169 227 A CA 1.578 53.618 52.037 0.004 0.000 0.635 227 A CB -0.466 18.541 19.000 0.012 0.000 0.810 227 A HN 0.396 nan 8.150 nan 0.000 0.445 228 N N 0.300 119.042 118.700 0.069 0.000 2.142 228 N HA -0.071 4.669 4.740 -0.001 0.000 0.186 228 N C 1.553 177.174 175.510 0.185 0.000 1.023 228 N CA 1.430 54.579 53.050 0.165 0.000 0.852 228 N CB -0.421 38.204 38.487 0.230 0.000 0.998 228 N HN 0.558 nan 8.380 nan 0.000 0.424 229 I N 0.409 120.977 120.570 -0.003 0.000 2.179 229 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 229 I C 1.690 177.685 176.117 -0.203 0.000 1.088 229 I CA 1.128 62.254 61.300 -0.289 0.000 1.357 229 I CB -0.446 37.326 38.000 -0.380 0.000 1.051 229 I HN 0.121 nan 8.210 nan 0.000 0.409 230 T N 0.570 115.046 114.554 -0.129 0.000 2.904 230 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 230 T C 1.851 176.536 174.700 -0.025 0.000 1.059 230 T CA 1.209 63.247 62.100 -0.104 0.000 1.137 230 T CB -0.157 68.662 68.868 -0.082 0.000 0.879 230 T HN 0.446 nan 8.240 nan 0.000 0.467 231 A N 0.901 123.739 122.820 0.029 0.000 2.169 231 A HA 0.379 4.698 4.320 -0.001 0.000 0.212 231 A C 1.021 178.691 177.584 0.144 0.000 1.153 231 A CA -0.062 52.020 52.037 0.074 0.000 0.756 231 A CB -0.316 18.731 19.000 0.078 0.000 0.813 231 A HN 0.398 nan 8.150 nan 0.000 0.471 232 V N 0.436 120.475 119.914 0.209 0.000 5.981 232 V HA -0.188 3.931 4.120 -0.001 0.000 0.233 232 V C -0.094 176.266 176.094 0.445 0.000 0.653 232 V CA 0.909 63.448 62.300 0.398 0.000 0.677 232 V CB -2.802 29.216 31.823 0.325 0.000 0.632 232 V HN 0.471 nan 8.190 nan 0.000 0.464 233 S N 3.950 119.933 115.700 0.471 0.000 2.640 233 S HA 0.808 5.278 4.470 -0.001 0.000 0.320 233 S C -0.651 174.023 174.600 0.124 0.000 1.097 233 S CA -0.611 57.743 58.200 0.256 0.000 1.092 233 S CB 1.443 64.733 63.200 0.151 0.000 0.988 233 S HN 1.086 nan 8.310 nan 0.000 0.470 234 Y N -0.669 119.477 120.300 -0.257 0.000 2.362 234 Y HA 0.728 5.277 4.550 -0.001 0.000 0.326 234 Y C -1.622 174.054 175.900 -0.375 0.000 1.083 234 Y CA -1.680 56.098 58.100 -0.536 0.000 1.073 234 Y CB 0.419 38.307 38.460 -0.954 0.000 1.211 234 Y HN 0.269 nan 8.280 nan 0.000 0.433 235 D N 3.923 124.135 120.400 -0.313 0.000 2.217 235 D HA 0.350 4.990 4.640 -0.001 0.000 0.243 235 D C -1.211 174.968 176.300 -0.201 0.000 1.054 235 D CA -0.230 53.636 54.000 -0.223 0.000 0.838 235 D CB 1.003 41.774 40.800 -0.049 0.000 1.162 235 D HN 0.463 nan 8.370 nan 0.000 0.472 236 F N 1.707 121.570 119.950 -0.145 0.000 2.566 236 F HA 0.171 4.698 4.527 -0.001 0.000 0.349 236 F C 0.723 176.567 175.800 0.074 0.000 1.245 236 F CA -0.513 57.323 58.000 -0.274 0.000 1.169 236 F CB -0.100 38.606 39.000 -0.489 0.000 1.470 236 F HN 0.103 nan 8.300 nan 0.000 0.634 237 D N 2.126 122.815 120.400 0.482 0.000 2.424 237 D HA 0.018 4.657 4.640 -0.001 0.000 0.244 237 D C 1.263 177.803 176.300 0.399 0.000 1.134 237 D CA 0.152 54.405 54.000 0.422 0.000 0.881 237 D CB 0.832 41.943 40.800 0.518 0.000 1.191 237 D HN 0.384 nan 8.370 nan 0.000 0.445 238 E N 1.628 121.945 120.200 0.196 0.000 2.409 238 E HA -0.165 4.184 4.350 -0.001 0.000 0.198 238 E C 1.253 177.858 176.600 0.009 0.000 1.024 238 E CA 0.405 56.875 56.400 0.117 0.000 0.861 238 E CB 0.204 29.939 29.700 0.058 0.000 0.788 238 E HN 0.623 nan 8.360 nan 0.000 0.521 239 E N -0.688 119.443 120.200 -0.114 0.000 2.208 239 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 239 E C 0.955 177.188 176.600 -0.611 0.000 0.988 239 E CA 0.675 56.810 56.400 -0.441 0.000 0.828 239 E CB 0.145 29.411 29.700 -0.723 0.000 0.763 239 E HN 0.203 nan 8.360 nan 0.000 0.478 240 F N -1.985 117.962 119.950 -0.005 0.000 2.680 240 F HA 0.206 4.732 4.527 -0.001 0.000 0.290 240 F C 0.813 176.386 175.800 -0.380 0.000 1.114 240 F CA -0.191 57.676 58.000 -0.221 0.000 1.333 240 F CB 0.532 39.316 39.000 -0.359 0.000 1.091 240 F HN -0.100 nan 8.300 nan 0.000 0.606 241 F N 0.076 120.127 119.950 0.169 0.000 2.855 241 F HA 0.177 4.703 4.527 -0.001 0.000 0.317 241 F C 1.939 177.765 175.800 0.044 0.000 1.169 241 F CA -0.354 57.707 58.000 0.101 0.000 1.299 241 F CB -0.194 38.892 39.000 0.144 0.000 0.962 241 F HN -0.096 nan 8.300 nan 0.000 0.506 242 S N 0.145 115.922 115.700 0.128 0.000 2.382 242 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 242 S C 1.209 175.844 174.600 0.059 0.000 1.027 242 S CA 1.019 59.262 58.200 0.071 0.000 0.991 242 S CB -0.344 62.867 63.200 0.019 0.000 0.823 242 S HN 0.610 nan 8.310 nan 0.000 0.469 243 Q N 0.799 120.633 119.800 0.056 0.000 2.324 243 Q HA 0.393 4.732 4.340 -0.001 0.000 0.373 243 Q C -1.079 174.960 176.000 0.065 0.000 0.909 243 Q CA -0.447 55.383 55.803 0.045 0.000 1.135 243 Q CB 0.374 29.127 28.738 0.025 0.000 1.313 243 Q HN 0.208 nan 8.270 nan 0.000 0.417 244 T N 1.205 115.817 114.554 0.097 0.000 2.856 244 T HA 0.380 4.730 4.350 -0.001 0.000 0.283 244 T C 0.099 174.835 174.700 0.060 0.000 1.008 244 T CA -0.489 61.679 62.100 0.114 0.000 0.997 244 T CB 1.776 70.778 68.868 0.223 0.000 0.992 244 T HN 0.464 nan 8.240 nan 0.000 0.454 245 S N 1.899 117.636 115.700 0.061 0.000 2.584 245 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 245 S C 0.947 175.519 174.600 -0.047 0.000 1.346 245 S CA -0.495 57.729 58.200 0.040 0.000 1.018 245 S CB 0.596 63.874 63.200 0.130 0.000 0.899 245 S HN 0.617 nan 8.310 nan 0.000 0.542 246 E N 0.711 120.887 120.200 -0.041 0.000 2.427 246 E HA 0.075 4.425 4.350 -0.001 0.000 0.196 246 E C 1.489 178.055 176.600 -0.057 0.000 1.028 246 E CA 0.434 56.782 56.400 -0.086 0.000 0.864 246 E CB -0.306 29.361 29.700 -0.056 0.000 0.813 246 E HN 0.666 nan 8.360 nan 0.000 0.514 247 L N -0.277 120.954 121.223 0.013 0.000 2.416 247 L HA 0.121 4.461 4.340 -0.001 0.000 0.216 247 L C 2.267 179.078 176.870 -0.098 0.000 1.098 247 L CA 0.463 55.363 54.840 0.100 0.000 0.840 247 L CB -0.128 42.086 42.059 0.257 0.000 0.981 247 L HN 0.006 nan 8.230 nan 0.000 0.462 248 A N 0.499 123.074 122.820 -0.408 0.000 1.872 248 A HA -0.160 4.160 4.320 -0.001 0.000 0.214 248 A C 2.257 179.543 177.584 -0.496 0.000 1.187 248 A CA 1.263 52.691 52.037 -1.015 0.000 0.614 248 A CB -0.185 18.397 19.000 -0.697 0.000 0.826 248 A HN 0.229 nan 8.150 nan 0.000 0.442 249 K N -0.435 119.749 120.400 -0.360 0.000 2.063 249 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 249 K C 1.752 178.218 176.600 -0.225 0.000 1.048 249 K CA 1.741 57.752 56.287 -0.460 0.000 0.928 249 K CB -0.247 31.758 32.500 -0.824 0.000 0.713 249 K HN 0.587 nan 8.250 nan 0.000 0.442 250 D N -0.065 120.262 120.400 -0.121 0.000 2.178 250 D HA -0.147 4.493 4.640 -0.001 0.000 0.202 250 D C 1.612 177.956 176.300 0.073 0.000 0.974 250 D CA 0.609 54.628 54.000 0.032 0.000 0.841 250 D CB 0.022 40.896 40.800 0.125 0.000 0.953 250 D HN 0.173 nan 8.370 nan 0.000 0.478 251 F N 0.439 120.273 119.950 -0.194 0.000 2.102 251 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 251 F C 1.904 177.554 175.800 -0.250 0.000 1.105 251 F CA 1.268 58.988 58.000 -0.468 0.000 1.239 251 F CB -0.080 38.630 39.000 -0.484 0.000 0.991 251 F HN -0.039 nan 8.300 nan 0.000 0.474 252 I N 0.268 120.732 120.570 -0.175 0.000 2.226 252 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 252 I C 2.618 178.698 176.117 -0.061 0.000 1.100 252 I CA 1.415 62.636 61.300 -0.131 0.000 1.374 252 I CB -0.505 37.588 38.000 0.154 0.000 1.057 252 I HN 0.090 nan 8.210 nan 0.000 0.413 253 R N 1.289 121.856 120.500 0.111 0.000 2.127 253 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 253 R C 1.939 178.284 176.300 0.075 0.000 1.134 253 R CA 1.494 57.724 56.100 0.217 0.000 0.975 253 R CB 0.023 30.445 30.300 0.204 0.000 0.865 253 R HN 0.279 nan 8.270 nan 0.000 0.447 254 K N -0.258 120.122 120.400 -0.032 0.000 2.400 254 K HA 0.064 4.384 4.320 -0.001 0.000 0.194 254 K C 1.676 178.205 176.600 -0.118 0.000 1.033 254 K CA 0.213 56.478 56.287 -0.038 0.000 1.021 254 K CB 0.334 32.836 32.500 0.004 0.000 0.808 254 K HN 0.212 nan 8.250 nan 0.000 0.505 255 L N 0.455 121.530 121.223 -0.247 0.000 2.249 255 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 255 L C 0.687 177.439 176.870 -0.196 0.000 1.090 255 L CA 0.512 55.194 54.840 -0.264 0.000 0.802 255 L CB 0.228 42.025 42.059 -0.436 0.000 0.947 255 L HN 0.085 nan 8.230 nan 0.000 0.453 256 L N 1.327 122.380 121.223 -0.283 0.000 2.512 256 L HA 0.273 4.612 4.340 -0.001 0.000 0.247 256 L C -0.834 176.042 176.870 0.011 0.000 1.204 256 L CA -0.394 54.188 54.840 -0.430 0.000 1.153 256 L CB 0.306 41.825 42.059 -0.900 0.000 1.415 256 L HN -0.131 nan 8.230 nan 0.000 0.406 257 V N 0.962 121.007 119.914 0.218 0.000 2.581 257 V HA 0.185 4.305 4.120 -0.001 0.000 0.303 257 V C 1.160 177.398 176.094 0.239 0.000 1.041 257 V CA -0.780 61.646 62.300 0.210 0.000 0.907 257 V CB 2.345 34.246 31.823 0.130 0.000 0.994 257 V HN 0.522 nan 8.190 nan 0.000 0.442 258 K N 2.295 122.795 120.400 0.167 0.000 2.032 258 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 258 K C 0.878 177.488 176.600 0.017 0.000 1.048 258 K CA 1.403 57.733 56.287 0.072 0.000 0.927 258 K CB 0.189 32.726 32.500 0.062 0.000 0.712 258 K HN 0.811 nan 8.250 nan 0.000 0.441 259 E N -0.945 119.280 120.200 0.040 0.000 2.421 259 E HA -0.032 4.318 4.350 -0.001 0.000 0.253 259 E C 1.059 177.673 176.600 0.022 0.000 1.277 259 E CA 0.536 56.948 56.400 0.021 0.000 0.968 259 E CB 0.904 30.622 29.700 0.031 0.000 1.040 259 E HN 0.383 nan 8.360 nan 0.000 0.512 260 T N -2.469 112.093 114.554 0.014 0.000 3.018 260 T HA 0.110 4.460 4.350 -0.001 0.000 0.246 260 T C 1.617 176.336 174.700 0.032 0.000 1.026 260 T CA -0.189 61.924 62.100 0.020 0.000 1.081 260 T CB 0.124 68.994 68.868 0.003 0.000 0.970 260 T HN 0.211 nan 8.240 nan 0.000 0.475 261 R N 1.397 121.914 120.500 0.028 0.000 2.070 261 R HA 0.123 4.463 4.340 -0.001 0.000 0.233 261 R C 2.518 178.842 176.300 0.040 0.000 1.137 261 R CA 1.358 57.477 56.100 0.032 0.000 0.945 261 R CB -0.232 30.084 30.300 0.026 0.000 0.845 261 R HN 0.284 nan 8.270 nan 0.000 0.430 262 K N 0.940 121.366 120.400 0.044 0.000 2.439 262 K HA -0.037 4.283 4.320 -0.001 0.000 0.197 262 K C 0.624 177.259 176.600 0.057 0.000 1.041 262 K CA 0.091 56.409 56.287 0.051 0.000 0.970 262 K CB 0.177 32.709 32.500 0.053 0.000 0.773 262 K HN -0.040 nan 8.250 nan 0.000 0.479 263 R N 1.397 121.934 120.500 0.060 0.000 2.438 263 R HA 0.058 4.398 4.340 -0.001 0.000 0.287 263 R C -0.645 175.686 176.300 0.052 0.000 1.077 263 R CA -0.564 55.575 56.100 0.064 0.000 1.034 263 R CB 0.434 30.788 30.300 0.090 0.000 0.993 263 R HN -0.057 nan 8.270 nan 0.000 0.459 264 L N 3.505 124.746 121.223 0.031 0.000 2.490 264 L HA 0.007 4.346 4.340 -0.001 0.000 0.274 264 L C 0.838 177.734 176.870 0.044 0.000 1.201 264 L CA 0.848 55.706 54.840 0.031 0.000 0.869 264 L CB 0.806 42.859 42.059 -0.009 0.000 1.123 264 L HN 0.769 nan 8.230 nan 0.000 0.484 265 T N 0.022 114.611 114.554 0.059 0.000 2.816 265 T HA 0.226 4.575 4.350 -0.001 0.000 0.282 265 T C 1.259 175.987 174.700 0.046 0.000 0.993 265 T CA -0.582 61.559 62.100 0.068 0.000 0.994 265 T CB 0.682 69.595 68.868 0.074 0.000 1.025 265 T HN 0.448 nan 8.240 nan 0.000 0.529 266 I N 0.769 121.343 120.570 0.008 0.000 2.361 266 I HA -0.082 4.088 4.170 -0.001 0.000 0.251 266 I C 2.443 178.570 176.117 0.018 0.000 1.133 266 I CA 1.525 62.792 61.300 -0.055 0.000 1.413 266 I CB -0.612 37.227 38.000 -0.269 0.000 1.073 266 I HN 0.686 nan 8.210 nan 0.000 0.424 267 Q N 0.507 120.330 119.800 0.038 0.000 2.084 267 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 267 Q C 2.150 178.202 176.000 0.086 0.000 0.978 267 Q CA 2.000 57.837 55.803 0.057 0.000 0.844 267 Q CB -0.263 28.507 28.738 0.054 0.000 0.898 267 Q HN 0.572 nan 8.270 nan 0.000 0.426 268 E N -0.359 119.898 120.200 0.095 0.000 2.204 268 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 268 E C 1.725 178.448 176.600 0.205 0.000 0.989 268 E CA 0.734 57.213 56.400 0.131 0.000 0.824 268 E CB -0.069 29.699 29.700 0.114 0.000 0.756 268 E HN 0.384 nan 8.360 nan 0.000 0.477 269 A N 0.719 123.655 122.820 0.194 0.000 1.929 269 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 269 A C 2.072 179.853 177.584 0.329 0.000 1.176 269 A CA 0.720 52.953 52.037 0.327 0.000 0.628 269 A CB -0.290 18.865 19.000 0.257 0.000 0.816 269 A HN 0.119 nan 8.150 nan 0.000 0.444 270 L N -1.444 119.892 121.223 0.189 0.000 2.240 270 L HA 0.035 4.375 4.340 -0.001 0.000 0.211 270 L C 2.229 179.172 176.870 0.121 0.000 1.106 270 L CA 0.727 55.643 54.840 0.127 0.000 0.793 270 L CB -0.170 41.936 42.059 0.080 0.000 0.927 270 L HN 0.216 nan 8.230 nan 0.000 0.446 271 R N -1.015 119.569 120.500 0.140 0.000 2.449 271 R HA 0.053 4.393 4.340 -0.001 0.000 0.262 271 R C 0.098 176.491 176.300 0.154 0.000 1.006 271 R CA -0.135 56.034 56.100 0.114 0.000 1.104 271 R CB -0.186 30.166 30.300 0.086 0.000 1.206 271 R HN 0.215 nan 8.270 nan 0.000 0.538 272 H N 0.238 119.389 119.070 0.136 0.000 2.489 272 H HA 0.139 4.695 4.556 -0.001 0.000 0.322 272 H C -1.866 173.540 175.328 0.129 0.000 1.091 272 H CA -2.214 53.945 56.048 0.184 0.000 1.291 272 H CB 2.049 32.031 29.762 0.366 0.000 1.436 272 H HN -0.141 nan 8.280 nan 0.000 0.480 273 P HA -0.231 nan 4.420 nan 0.000 0.219 273 P C 1.356 178.723 177.300 0.111 0.000 1.161 273 P CA 1.543 64.612 63.100 -0.052 0.000 0.909 273 P CB -0.196 31.427 31.700 -0.130 0.000 0.793 274 W N -0.345 121.035 121.300 0.135 0.000 2.364 274 W HA -0.150 4.510 4.660 -0.001 0.000 0.281 274 W C 1.786 178.226 176.519 -0.132 0.000 1.219 274 W CA 1.277 58.636 57.345 0.022 0.000 1.220 274 W CB -0.396 29.080 29.460 0.026 0.000 1.127 274 W HN -0.165 nan 8.180 nan 0.000 0.556 275 I N -1.210 119.304 120.570 -0.093 0.000 2.385 275 I HA 0.013 4.183 4.170 -0.001 0.000 0.244 275 I C 0.484 176.500 176.117 -0.169 0.000 1.089 275 I CA 1.174 62.325 61.300 -0.247 0.000 1.410 275 I CB -1.419 36.506 38.000 -0.125 0.000 1.117 275 I HN -0.327 nan 8.210 nan 0.000 0.429 276 T N 3.730 118.247 114.554 -0.062 0.000 2.934 276 T HA 0.416 4.765 4.350 -0.001 0.000 0.328 276 T C -2.448 172.228 174.700 -0.041 0.000 1.068 276 T CA -1.051 61.015 62.100 -0.057 0.000 1.018 276 T CB 2.099 70.953 68.868 -0.023 0.000 1.009 276 T HN -0.076 nan 8.240 nan 0.000 0.471 277 P HA 0.380 nan 4.420 nan 0.000 0.277 277 P C 0.508 177.786 177.300 -0.035 0.000 1.271 277 P CA -0.579 62.495 63.100 -0.044 0.000 0.795 277 P CB 0.933 32.600 31.700 -0.055 0.000 1.101 278 V N -1.577 118.320 119.914 -0.028 0.000 2.788 278 V HA 0.110 4.230 4.120 -0.001 0.000 0.241 278 V C 0.690 176.771 176.094 -0.022 0.000 1.083 278 V CA 1.290 63.576 62.300 -0.023 0.000 1.103 278 V CB -0.686 31.126 31.823 -0.018 0.000 0.800 278 V HN 0.624 nan 8.190 nan 0.000 0.476 279 D N -1.865 118.522 120.400 -0.022 0.000 2.614 279 D HA 0.184 4.824 4.640 -0.001 0.000 0.264 279 D C 0.195 176.482 176.300 -0.022 0.000 1.092 279 D CA -0.697 53.292 54.000 -0.020 0.000 1.071 279 D CB 0.716 41.508 40.800 -0.015 0.000 1.443 279 D HN -0.185 nan 8.370 nan 0.000 0.528 280 N N -0.501 118.187 118.700 -0.019 0.000 2.331 280 N HA -0.136 4.604 4.740 -0.001 0.000 0.180 280 N C 1.447 176.948 175.510 -0.015 0.000 1.019 280 N CA 0.564 53.602 53.050 -0.020 0.000 0.881 280 N CB 0.002 38.478 38.487 -0.018 0.000 0.972 280 N HN 0.443 nan 8.380 nan 0.000 0.435 281 Q N 1.352 121.146 119.800 -0.010 0.000 2.124 281 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 281 Q C 1.511 177.511 176.000 -0.000 0.000 0.977 281 Q CA 1.442 57.242 55.803 -0.005 0.000 0.850 281 Q CB 0.131 28.867 28.738 -0.004 0.000 0.901 281 Q HN 0.536 nan 8.270 nan 0.000 0.429 282 Q N -0.997 118.802 119.800 -0.002 0.000 2.123 282 Q HA 0.041 4.381 4.340 -0.001 0.000 0.196 282 Q C 1.917 177.917 176.000 0.001 0.000 0.958 282 Q CA 1.002 56.810 55.803 0.008 0.000 0.841 282 Q CB -0.031 28.710 28.738 0.004 0.000 0.915 282 Q HN 0.356 nan 8.270 nan 0.000 0.455 283 A N 0.676 123.484 122.820 -0.020 0.000 2.121 283 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 283 A C 1.899 179.465 177.584 -0.030 0.000 1.154 283 A CA 0.843 52.857 52.037 -0.039 0.000 0.679 283 A CB -0.389 18.582 19.000 -0.048 0.000 0.795 283 A HN 0.376 nan 8.150 nan 0.000 0.458 284 M N -0.669 118.923 119.600 -0.015 0.000 2.193 284 M HA -0.057 4.422 4.480 -0.001 0.000 0.265 284 M C 1.781 178.082 176.300 0.001 0.000 1.071 284 M CA 1.420 56.714 55.300 -0.010 0.000 1.140 284 M CB -0.039 32.557 32.600 -0.007 0.000 1.369 284 M HN 0.204 nan 8.290 nan 0.000 0.423 285 V N 0.590 120.513 119.914 0.014 0.000 2.295 285 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 285 V C 2.406 178.530 176.094 0.049 0.000 1.049 285 V CA 2.257 64.577 62.300 0.034 0.000 1.024 285 V CB -1.053 30.799 31.823 0.048 0.000 0.648 285 V HN 0.553 nan 8.190 nan 0.000 0.447 286 R N 0.074 120.601 120.500 0.045 0.000 2.105 286 R HA -0.211 4.129 4.340 -0.001 0.000 0.239 286 R C 2.471 178.765 176.300 -0.009 0.000 1.135 286 R CA 1.921 58.040 56.100 0.031 0.000 0.967 286 R CB -0.234 30.025 30.300 -0.068 0.000 0.861 286 R HN 0.420 nan 8.270 nan 0.000 0.442 287 R N 0.389 120.875 120.500 -0.023 0.000 2.062 287 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 287 R C 1.183 177.477 176.300 -0.009 0.000 1.128 287 R CA 1.636 57.718 56.100 -0.030 0.000 0.960 287 R CB 0.114 30.393 30.300 -0.034 0.000 0.855 287 R HN 0.311 nan 8.270 nan 0.000 0.432 288 E N -0.041 120.161 120.200 0.004 0.000 2.463 288 E HA 0.063 4.413 4.350 -0.001 0.000 0.191 288 E C -0.411 176.202 176.600 0.022 0.000 1.083 288 E CA -0.192 56.214 56.400 0.009 0.000 0.872 288 E CB 0.695 30.399 29.700 0.007 0.000 0.966 288 E HN 0.078 nan 8.360 nan 0.000 0.491 289 S N 0.206 115.928 115.700 0.037 0.000 2.651 289 S HA 0.492 4.962 4.470 -0.001 0.000 0.291 289 S C -0.306 174.322 174.600 0.046 0.000 1.141 289 S CA -0.836 57.397 58.200 0.055 0.000 1.027 289 S CB 1.677 64.939 63.200 0.102 0.000 1.043 289 S HN 0.095 nan 8.310 nan 0.000 0.530 290 V N -0.355 119.585 119.914 0.043 0.000 3.102 290 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 290 V C -0.722 175.383 176.094 0.019 0.000 1.135 290 V CA -0.927 61.386 62.300 0.022 0.000 1.022 290 V CB 1.457 33.281 31.823 0.002 0.000 1.056 290 V HN 0.505 nan 8.190 nan 0.000 0.436 291 V N 1.678 121.582 119.914 -0.017 0.000 2.439 291 V HA 0.310 4.429 4.120 -0.001 0.000 0.282 291 V C 0.721 176.777 176.094 -0.064 0.000 1.039 291 V CA -0.373 61.893 62.300 -0.057 0.000 0.913 291 V CB 1.237 32.977 31.823 -0.139 0.000 0.983 291 V HN 0.999 nan 8.190 nan 0.000 0.460 292 N N 4.627 123.293 118.700 -0.056 0.000 2.498 292 N HA 0.026 4.765 4.740 -0.001 0.000 0.277 292 N C 0.783 176.308 175.510 0.024 0.000 1.208 292 N CA -0.430 52.608 53.050 -0.020 0.000 1.029 292 N CB 0.391 38.863 38.487 -0.026 0.000 1.403 292 N HN 0.570 nan 8.380 nan 0.000 0.500 293 L N 2.339 123.567 121.223 0.009 0.000 2.217 293 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 293 L C 2.066 179.002 176.870 0.110 0.000 1.107 293 L CA 1.181 56.052 54.840 0.051 0.000 0.783 293 L CB -0.627 41.428 42.059 -0.007 0.000 0.919 293 L HN 0.605 nan 8.230 nan 0.000 0.442 294 E N 0.022 120.266 120.200 0.074 0.000 2.023 294 E HA -0.287 4.062 4.350 -0.001 0.000 0.196 294 E C 1.804 178.470 176.600 0.111 0.000 1.003 294 E CA 1.778 58.223 56.400 0.075 0.000 0.809 294 E CB 0.030 29.757 29.700 0.045 0.000 0.755 294 E HN 0.426 nan 8.360 nan 0.000 0.449 295 N N 0.064 118.847 118.700 0.139 0.000 2.171 295 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 295 N C 1.612 177.226 175.510 0.173 0.000 1.021 295 N CA 0.772 53.930 53.050 0.180 0.000 0.854 295 N CB -0.272 38.383 38.487 0.280 0.000 0.994 295 N HN 0.066 nan 8.380 nan 0.000 0.426 296 F N 1.070 121.047 119.950 0.045 0.000 2.161 296 F HA -0.034 4.493 4.527 -0.001 0.000 0.300 296 F C 2.470 178.329 175.800 0.098 0.000 1.089 296 F CA 1.205 59.233 58.000 0.047 0.000 1.282 296 F CB -0.091 38.894 39.000 -0.027 0.000 1.010 296 F HN 0.007 nan 8.300 nan 0.000 0.485 297 R N 0.332 120.958 120.500 0.211 0.000 2.062 297 R HA -0.127 4.212 4.340 -0.001 0.000 0.229 297 R C 2.420 178.776 176.300 0.094 0.000 1.128 297 R CA 1.446 57.639 56.100 0.155 0.000 0.960 297 R CB -0.293 30.094 30.300 0.144 0.000 0.855 297 R HN 0.188 nan 8.270 nan 0.000 0.432 298 K N -0.201 120.248 120.400 0.082 0.000 2.097 298 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 298 K C 2.053 178.672 176.600 0.033 0.000 1.049 298 K CA 1.346 57.668 56.287 0.058 0.000 0.933 298 K CB 0.208 32.751 32.500 0.071 0.000 0.717 298 K HN 0.155 nan 8.250 nan 0.000 0.442 299 Q N -0.794 119.017 119.800 0.019 0.000 2.062 299 Q HA -0.147 4.192 4.340 -0.001 0.000 0.196 299 Q C 1.896 177.880 176.000 -0.027 0.000 0.967 299 Q CA 1.203 57.001 55.803 -0.009 0.000 0.832 299 Q CB -0.371 28.354 28.738 -0.021 0.000 0.899 299 Q HN 0.426 nan 8.270 nan 0.000 0.442 300 Y N 1.211 121.389 120.300 -0.202 0.000 2.352 300 Y HA -0.145 4.405 4.550 -0.001 0.000 0.292 300 Y C 2.093 177.944 175.900 -0.082 0.000 1.136 300 Y CA 0.609 58.595 58.100 -0.190 0.000 1.227 300 Y CB -0.048 38.203 38.460 -0.348 0.000 0.991 300 Y HN -0.175 nan 8.280 nan 0.000 0.545 301 V N 0.744 120.606 119.914 -0.086 0.000 2.407 301 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 301 V C 2.125 178.125 176.094 -0.157 0.000 1.055 301 V CA 2.257 64.488 62.300 -0.114 0.000 1.049 301 V CB -0.443 31.374 31.823 -0.010 0.000 0.662 301 V HN 0.354 nan 8.190 nan 0.000 0.455 302 R N -0.348 120.081 120.500 -0.118 0.000 2.339 302 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 302 R C 1.300 177.528 176.300 -0.121 0.000 1.018 302 R CA 0.310 56.354 56.100 -0.093 0.000 1.036 302 R CB -0.129 30.140 30.300 -0.051 0.000 0.899 302 R HN 0.440 nan 8.270 nan 0.000 0.473 303 R N 0.756 121.131 120.500 -0.209 0.000 3.351 303 R HA 0.210 4.549 4.340 -0.001 0.000 0.296 303 R C -0.133 176.034 176.300 -0.222 0.000 1.427 303 R CA -0.043 55.935 56.100 -0.204 0.000 1.257 303 R CB 0.602 30.762 30.300 -0.233 0.000 1.378 303 R HN 0.027 nan 8.270 nan 0.000 0.610 304 R N -0.056 120.344 120.500 -0.168 0.000 2.536 304 R HA 0.504 4.843 4.340 -0.001 0.000 0.269 304 R C -0.791 175.465 176.300 -0.074 0.000 1.113 304 R CA -0.286 55.741 56.100 -0.123 0.000 0.948 304 R CB -0.734 29.477 30.300 -0.149 0.000 1.237 304 R HN 0.598 nan 8.270 nan 0.000 0.441 305 W N -1.610 119.661 121.300 -0.049 0.000 3.086 305 W HA 0.403 5.063 4.660 -0.001 0.000 0.320 305 W C 0.039 176.542 176.519 -0.028 0.000 0.084 305 W CA -0.470 56.856 57.345 -0.032 0.000 0.459 305 W CB -1.570 27.873 29.460 -0.028 0.000 2.843 305 W HN 2.423 nan 8.180 nan 0.000 0.416 306 K N 0.204 120.592 120.400 -0.020 0.000 2.265 306 K HA 1.124 5.444 4.320 -0.001 0.000 0.267 306 K C 1.305 177.897 176.600 -0.014 0.000 0.994 306 K CA 0.722 57.000 56.287 -0.016 0.000 0.860 306 K CB 0.425 32.917 32.500 -0.013 0.000 1.099 306 K HN 2.998 nan 8.250 nan 0.000 0.448 307 L N -0.066 121.149 121.223 -0.014 0.000 3.632 307 L HA -0.017 4.323 4.340 -0.001 0.000 0.510 307 L C 0.613 177.476 176.870 -0.011 0.000 1.299 307 L CA 2.768 57.602 54.840 -0.011 0.000 0.829 307 L CB -2.860 39.194 42.059 -0.008 0.000 1.559 307 L HN 1.478 nan 8.230 nan 0.000 0.857 308 D N -1.962 118.429 120.400 -0.014 0.000 2.531 308 D HA 0.528 5.167 4.640 -0.001 0.000 0.263 308 D C 2.060 178.353 176.300 -0.012 0.000 1.057 308 D CA 2.083 56.074 54.000 -0.014 0.000 0.909 308 D CB -0.274 40.513 40.800 -0.021 0.000 1.236 308 D HN 2.168 nan 8.370 nan 0.000 0.494 309 F N 1.405 121.347 119.950 -0.014 0.000 2.026 309 F HA 0.254 4.781 4.527 -0.001 0.000 0.296 309 F C 3.175 178.974 175.800 -0.002 0.000 1.133 309 F CA 3.031 61.026 58.000 -0.010 0.000 1.188 309 F CB -1.192 37.801 39.000 -0.011 0.000 0.968 309 F HN 0.523 nan 8.300 nan 0.000 0.476 310 S N 0.165 115.864 115.700 -0.001 0.000 2.406 310 S HA 0.235 4.704 4.470 -0.001 0.000 0.224 310 S C 2.392 176.993 174.600 0.001 0.000 1.030 310 S CA 2.049 60.250 58.200 0.002 0.000 0.958 310 S CB -1.276 61.926 63.200 0.002 0.000 0.811 310 S HN 1.431 nan 8.310 nan 0.000 0.489 311 I N 1.178 121.747 120.570 -0.001 0.000 2.194 311 I HA 0.135 4.305 4.170 -0.001 0.000 0.246 311 I C 2.835 178.952 176.117 0.000 0.000 1.093 311 I CA 2.392 63.692 61.300 -0.001 0.000 1.355 311 I CB -1.756 36.243 38.000 -0.002 0.000 1.046 311 I HN 0.515 nan 8.210 nan 0.000 0.413 312 V N -0.020 119.894 119.914 -0.000 0.000 2.488 312 V HA 0.047 4.167 4.120 -0.001 0.000 0.246 312 V C 2.857 178.953 176.094 0.004 0.000 1.046 312 V CA 2.825 65.126 62.300 0.001 0.000 1.053 312 V CB -1.309 30.514 31.823 0.001 0.000 0.679 312 V HN 0.844 nan 8.190 nan 0.000 0.458 313 S N 0.193 115.895 115.700 0.004 0.000 2.441 313 S HA 0.178 4.648 4.470 -0.001 0.000 0.242 313 S C 1.419 176.023 174.600 0.006 0.000 1.018 313 S CA 2.025 60.229 58.200 0.007 0.000 0.988 313 S CB -1.329 61.876 63.200 0.008 0.000 0.778 313 S HN 1.605 nan 8.310 nan 0.000 0.498 314 L N 0.000 121.226 121.223 0.005 0.000 2.949 314 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 314 L CA 0.000 54.843 54.840 0.005 0.000 0.813 314 L CB 0.000 42.061 42.059 0.004 0.000 0.961 314 L HN 0.000 nan 8.230 nan 0.000 0.502