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 1wpy_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.892 176.870 0.037 0.000 1.165 2 L CA 0.000 54.853 54.840 0.021 0.000 0.813 2 L CB 0.000 42.087 42.059 0.047 0.000 0.961 3 G N 2.627 111.446 108.800 0.032 0.000 2.305 3 G HA2 -0.269 3.701 3.960 0.016 0.000 0.287 3 G HA3 -0.269 3.701 3.960 0.016 0.000 0.287 3 G C 0.115 175.039 174.900 0.040 0.000 1.036 3 G CA 0.363 45.481 45.100 0.031 0.000 0.887 3 G HN 0.205 nan 8.290 nan 0.000 0.505 4 L N -0.635 120.620 121.223 0.054 0.000 2.456 4 L HA 0.276 4.626 4.340 0.016 0.000 0.272 4 L C 1.177 178.069 176.870 0.037 0.000 1.189 4 L CA -0.087 54.786 54.840 0.055 0.000 0.846 4 L CB 0.616 42.720 42.059 0.075 0.000 1.111 4 L HN -0.036 nan 8.230 nan 0.000 0.475 5 K N 1.236 121.653 120.400 0.028 0.000 2.514 5 K HA 0.155 4.485 4.320 0.016 0.000 0.207 5 K C 0.350 176.962 176.600 0.021 0.000 1.035 5 K CA -0.076 56.225 56.287 0.023 0.000 1.113 5 K CB 0.293 32.804 32.500 0.018 0.000 0.846 5 K HN 0.725 nan 8.250 nan 0.000 0.491 6 T N -2.135 112.432 114.554 0.022 0.000 2.813 6 T HA 0.200 4.560 4.350 0.016 0.000 0.297 6 T C 1.391 176.111 174.700 0.034 0.000 1.036 6 T CA -0.313 61.801 62.100 0.023 0.000 1.044 6 T CB 1.438 70.314 68.868 0.013 0.000 0.993 6 T HN -0.105 nan 8.240 nan 0.000 0.535 7 S N 0.386 116.112 115.700 0.044 0.000 2.371 7 S HA 0.170 4.650 4.470 0.016 0.000 0.221 7 S C 1.594 176.234 174.600 0.066 0.000 1.036 7 S CA 0.367 58.598 58.200 0.052 0.000 0.965 7 S CB -0.318 62.916 63.200 0.055 0.000 0.845 7 S HN 0.708 nan 8.310 nan 0.000 0.475 8 I N -0.128 120.494 120.570 0.086 0.000 3.650 8 I HA 0.263 4.443 4.170 0.016 0.000 0.261 8 I C -0.235 175.914 176.117 0.054 0.000 1.154 8 I CA 0.018 61.376 61.300 0.097 0.000 1.418 8 I CB 0.204 38.316 38.000 0.187 0.000 1.539 8 I HN 0.028 nan 8.210 nan 0.000 0.449 9 I N 2.799 123.388 120.570 0.032 0.000 2.581 9 I HA 0.129 4.309 4.170 0.016 0.000 0.285 9 I C 1.000 177.112 176.117 -0.008 0.000 1.129 9 I CA 0.786 62.070 61.300 -0.027 0.000 1.397 9 I CB 0.104 38.059 38.000 -0.075 0.000 1.399 9 I HN 0.589 nan 8.210 nan 0.000 0.537 10 G N 5.181 113.991 108.800 0.016 0.000 2.168 10 G HA2 -0.222 3.748 3.960 0.016 0.000 0.197 10 G HA3 -0.222 3.748 3.960 0.016 0.000 0.197 10 G C 1.076 176.016 174.900 0.066 0.000 0.997 10 G CA -0.270 44.861 45.100 0.052 0.000 0.658 10 G HN 0.634 nan 8.290 nan 0.000 0.513 11 R N -0.342 120.192 120.500 0.056 0.000 2.105 11 R HA 0.016 4.366 4.340 0.016 0.000 0.239 11 R C 1.161 177.499 176.300 0.064 0.000 1.135 11 R CA 1.284 57.417 56.100 0.056 0.000 0.967 11 R CB -0.010 30.322 30.300 0.053 0.000 0.861 11 R HN 0.410 nan 8.270 nan 0.000 0.442 12 R N -0.404 120.142 120.500 0.076 0.000 2.725 12 R HA 0.466 4.816 4.340 0.016 0.000 0.277 12 R C -1.517 174.851 176.300 0.112 0.000 0.987 12 R CA -0.686 55.464 56.100 0.084 0.000 0.901 12 R CB 2.954 33.303 30.300 0.082 0.000 1.207 12 R HN -0.169 nan 8.270 nan 0.000 0.463 13 V N 3.820 123.803 119.914 0.115 0.000 2.623 13 V HA 0.460 4.590 4.120 0.016 0.000 0.304 13 V C -0.518 175.639 176.094 0.106 0.000 1.054 13 V CA -0.657 61.731 62.300 0.147 0.000 0.882 13 V CB 2.143 34.074 31.823 0.179 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.232 125.877 120.570 0.125 0.000 2.354 14 I HA 0.395 4.575 4.170 0.016 0.000 0.286 14 I C -0.914 175.238 176.117 0.058 0.000 1.007 14 I CA -0.638 60.686 61.300 0.040 0.000 1.167 14 I CB 1.125 39.166 38.000 0.068 0.000 1.320 14 I HN 0.693 nan 8.210 nan 0.000 0.458 15 Y N 7.807 128.002 120.300 -0.175 0.000 2.342 15 Y HA 0.625 5.184 4.550 0.015 0.000 0.334 15 Y C -1.536 174.208 175.900 -0.259 0.000 1.067 15 Y CA -0.606 57.427 58.100 -0.112 0.000 1.128 15 Y CB 0.974 39.350 38.460 -0.139 0.000 1.200 15 Y HN 0.304 nan 8.280 nan 0.000 0.464 16 F N 4.093 123.441 119.950 -1.002 0.000 2.540 16 F HA 0.356 4.893 4.527 0.016 0.000 0.317 16 F C 0.956 176.148 175.800 -1.014 0.000 1.104 16 F CA -0.792 56.695 58.000 -0.856 0.000 0.913 16 F CB 2.279 40.995 39.000 -0.472 0.000 1.170 16 F HN 0.591 nan 8.300 nan 0.000 0.450 17 Q N 0.641 120.138 119.800 -0.504 0.000 2.119 17 Q HA -0.081 4.269 4.340 0.016 0.000 0.201 17 Q C 0.092 176.046 176.000 -0.077 0.000 0.972 17 Q CA 1.336 57.013 55.803 -0.209 0.000 0.847 17 Q CB 0.449 29.158 28.738 -0.047 0.000 0.903 17 Q HN 0.684 nan 8.270 nan 0.000 0.433 18 E N -0.482 119.691 120.200 -0.045 0.000 2.372 18 E HA 0.551 4.911 4.350 0.016 0.000 0.279 18 E C -1.869 174.690 176.600 -0.067 0.000 0.946 18 E CA -0.365 56.014 56.400 -0.035 0.000 0.769 18 E CB 1.786 31.473 29.700 -0.022 0.000 1.230 18 E HN 0.067 nan 8.360 nan 0.000 0.442 19 I N 1.875 122.352 120.570 -0.155 0.000 3.093 19 I HA 0.246 4.425 4.170 0.016 0.000 0.308 19 I C 1.113 177.108 176.117 -0.203 0.000 1.303 19 I CA -0.321 60.810 61.300 -0.281 0.000 0.975 19 I CB 2.259 39.867 38.000 -0.653 0.000 1.286 19 I HN 0.852 nan 8.210 nan 0.000 0.459 20 T N 0.766 115.216 114.554 -0.172 0.000 2.668 20 T HA 0.004 4.364 4.350 0.016 0.000 0.262 20 T C 0.662 175.260 174.700 -0.170 0.000 1.045 20 T CA 0.994 63.017 62.100 -0.129 0.000 1.152 20 T CB -0.199 68.633 68.868 -0.060 0.000 0.864 20 T HN 0.525 nan 8.240 nan 0.000 0.419 21 S N 0.112 115.724 115.700 -0.147 0.000 2.592 21 S HA 0.423 4.903 4.470 0.016 0.000 0.275 21 S C 0.827 175.372 174.600 -0.091 0.000 1.169 21 S CA 0.016 58.141 58.200 -0.125 0.000 0.958 21 S CB 1.460 64.632 63.200 -0.047 0.000 1.095 21 S HN 0.535 nan 8.310 nan 0.000 0.471 22 T N 2.881 117.378 114.554 -0.094 0.000 2.821 22 T HA -0.078 4.282 4.350 0.016 0.000 0.267 22 T C 1.445 176.166 174.700 0.035 0.000 1.046 22 T CA 1.605 63.668 62.100 -0.061 0.000 1.139 22 T CB -0.632 68.227 68.868 -0.015 0.000 0.871 22 T HN 0.532 nan 8.240 nan 0.000 0.454 23 N N 1.260 119.975 118.700 0.025 0.000 2.142 23 N HA -0.050 4.699 4.740 0.016 0.000 0.186 23 N C 2.065 177.598 175.510 0.039 0.000 1.023 23 N CA 1.168 54.236 53.050 0.030 0.000 0.852 23 N CB -0.233 38.266 38.487 0.019 0.000 0.998 23 N HN 0.420 nan 8.380 nan 0.000 0.424 24 E N -0.214 120.023 120.200 0.061 0.000 2.072 24 E HA -0.146 4.214 4.350 0.016 0.000 0.191 24 E C 1.778 178.391 176.600 0.021 0.000 0.985 24 E CA 0.516 56.938 56.400 0.037 0.000 0.801 24 E CB -0.478 29.264 29.700 0.070 0.000 0.750 24 E HN 0.404 nan 8.360 nan 0.000 0.452 25 F N 1.569 121.464 119.950 -0.091 0.000 2.134 25 F HA -0.165 4.372 4.527 0.017 0.000 0.299 25 F C 2.261 178.028 175.800 -0.054 0.000 1.097 25 F CA 1.561 59.505 58.000 -0.094 0.000 1.264 25 F CB -0.173 38.720 39.000 -0.178 0.000 1.001 25 F HN -0.010 nan 8.300 nan 0.000 0.479 26 A N 0.171 123.071 122.820 0.133 0.000 1.930 26 A HA -0.174 4.156 4.320 0.016 0.000 0.217 26 A C 2.232 179.775 177.584 -0.069 0.000 1.175 26 A CA 1.703 53.774 52.037 0.056 0.000 0.627 26 A CB -0.606 18.449 19.000 0.092 0.000 0.815 26 A HN 0.446 nan 8.150 nan 0.000 0.443 27 K N -0.958 119.398 120.400 -0.075 0.000 2.057 27 K HA -0.073 4.257 4.320 0.016 0.000 0.206 27 K C 2.026 178.525 176.600 -0.169 0.000 1.050 27 K CA 1.730 57.958 56.287 -0.098 0.000 0.935 27 K CB -0.296 32.158 32.500 -0.076 0.000 0.715 27 K HN 0.464 nan 8.250 nan 0.000 0.439 28 T N 0.897 115.317 114.554 -0.224 0.000 2.851 28 T HA -0.004 4.356 4.350 0.016 0.000 0.262 28 T C 1.016 175.445 174.700 -0.453 0.000 1.043 28 T CA 0.491 62.410 62.100 -0.301 0.000 1.140 28 T CB 0.089 68.798 68.868 -0.265 0.000 0.872 28 T HN 0.068 nan 8.240 nan 0.000 0.446 29 S N 0.670 116.054 115.700 -0.527 0.000 2.603 29 S HA 0.322 4.802 4.470 0.016 0.000 0.268 29 S C -0.782 173.589 174.600 -0.383 0.000 1.317 29 S CA -0.574 57.299 58.200 -0.546 0.000 1.012 29 S CB 0.161 62.906 63.200 -0.758 0.000 0.926 29 S HN 0.266 nan 8.310 nan 0.000 0.539 30 Y N 1.771 122.006 120.300 -0.110 0.000 2.504 30 Y HA 0.452 5.012 4.550 0.017 0.000 0.351 30 Y C 0.071 175.961 175.900 -0.017 0.000 0.988 30 Y CA -0.319 57.752 58.100 -0.048 0.000 1.239 30 Y CB -0.354 38.088 38.460 -0.030 0.000 1.128 30 Y HN 0.312 nan 8.280 nan 0.000 0.525 31 L N 2.885 124.183 121.223 0.125 0.000 2.371 31 L HA 0.502 4.852 4.340 0.016 0.000 0.262 31 L C -0.200 176.725 176.870 0.093 0.000 1.006 31 L CA -1.287 53.617 54.840 0.107 0.000 0.818 31 L CB 2.004 44.121 42.059 0.096 0.000 1.354 31 L HN 0.328 nan 8.230 nan 0.000 0.415 32 E N 1.268 121.519 120.200 0.086 0.000 2.373 32 E HA 0.094 4.454 4.350 0.016 0.000 0.263 32 E C -0.493 176.142 176.600 0.060 0.000 1.073 32 E CA -0.338 56.104 56.400 0.070 0.000 0.894 32 E CB 1.215 30.954 29.700 0.065 0.000 1.008 32 E HN 0.487 nan 8.360 nan 0.000 0.420 33 E N -0.126 120.107 120.200 0.055 0.000 2.413 33 E HA 0.111 4.471 4.350 0.016 0.000 0.263 33 E C 0.667 177.287 176.600 0.032 0.000 1.015 33 E CA 0.830 57.255 56.400 0.042 0.000 0.916 33 E CB 0.129 29.870 29.700 0.069 0.000 0.947 33 E HN 0.672 nan 8.360 nan 0.000 0.440 34 G N 3.159 111.952 108.800 -0.011 0.000 2.217 34 G HA2 -0.255 3.715 3.960 0.016 0.000 0.246 34 G HA3 -0.255 3.715 3.960 0.016 0.000 0.246 34 G C 0.347 175.256 174.900 0.015 0.000 0.990 34 G CA 0.246 45.337 45.100 -0.016 0.000 0.627 34 G HN 0.634 nan 8.290 nan 0.000 0.522 35 T N 1.398 115.977 114.554 0.042 0.000 2.888 35 T HA 0.456 4.815 4.350 0.016 0.000 0.301 35 T C 0.433 175.187 174.700 0.089 0.000 1.001 35 T CA 0.275 62.424 62.100 0.081 0.000 1.147 35 T CB 2.003 70.936 68.868 0.108 0.000 0.931 35 T HN 0.487 nan 8.240 nan 0.000 0.541 36 V N 5.371 125.360 119.914 0.125 0.000 2.435 36 V HA 0.417 4.547 4.120 0.016 0.000 0.290 36 V C -0.084 176.129 176.094 0.199 0.000 1.030 36 V CA -0.919 61.472 62.300 0.152 0.000 0.881 36 V CB 1.521 33.466 31.823 0.204 0.000 0.983 36 V HN 0.688 nan 8.190 nan 0.000 0.445 37 I N 5.337 126.022 120.570 0.192 0.000 2.362 37 I HA 0.535 4.715 4.170 0.016 0.000 0.289 37 I C -0.237 175.990 176.117 0.184 0.000 0.994 37 I CA -0.374 61.050 61.300 0.207 0.000 1.158 37 I CB 1.453 39.566 38.000 0.190 0.000 1.315 37 I HN 0.379 nan 8.210 nan 0.000 0.451 38 V N 5.950 125.993 119.914 0.216 0.000 2.841 38 V HA 0.936 5.066 4.120 0.016 0.000 0.310 38 V C -0.914 175.289 176.094 0.183 0.000 1.090 38 V CA -0.286 62.135 62.300 0.201 0.000 0.930 38 V CB 2.088 34.029 31.823 0.197 0.000 1.014 38 V HN 0.909 nan 8.190 nan 0.000 0.425 39 A N 3.657 126.573 122.820 0.162 0.000 2.515 39 A HA 0.639 4.969 4.320 0.016 0.000 0.298 39 A C 0.185 177.902 177.584 0.221 0.000 1.059 39 A CA -0.409 51.688 52.037 0.099 0.000 0.698 39 A CB 1.598 20.596 19.000 -0.003 0.000 1.289 39 A HN 0.789 nan 8.150 nan 0.000 0.404 40 D N 0.608 121.106 120.400 0.162 0.000 2.178 40 D HA -0.037 4.613 4.640 0.016 0.000 0.201 40 D C 0.450 176.961 176.300 0.353 0.000 0.980 40 D CA 1.904 56.039 54.000 0.226 0.000 0.842 40 D CB 0.164 41.071 40.800 0.178 0.000 0.948 40 D HN 0.699 nan 8.370 nan 0.000 0.472 41 K N -0.672 119.885 120.400 0.262 0.000 2.568 41 K HA 0.452 4.781 4.320 0.016 0.000 0.273 41 K C -1.232 175.352 176.600 -0.027 0.000 0.951 41 K CA -0.863 55.526 56.287 0.171 0.000 0.854 41 K CB 1.798 34.352 32.500 0.091 0.000 1.424 41 K HN -0.269 nan 8.250 nan 0.000 0.427 42 Q N 1.460 121.133 119.800 -0.212 0.000 2.337 42 Q HA 0.307 4.656 4.340 0.016 0.000 0.266 42 Q C -0.519 175.349 176.000 -0.220 0.000 1.023 42 Q CA -1.000 54.663 55.803 -0.233 0.000 0.829 42 Q CB 2.455 31.009 28.738 -0.307 0.000 1.306 42 Q HN 0.834 nan 8.270 nan 0.000 0.449 46 H N 0.115 119.194 119.070 0.015 0.000 2.495 46 H HA 0.764 5.330 4.556 0.017 0.000 0.348 46 H C 0.509 175.840 175.328 0.005 0.000 1.113 46 H CA 0.097 56.154 56.048 0.014 0.000 1.195 46 H CB 2.070 31.816 29.762 -0.026 0.000 1.521 46 H HN 0.827 nan 8.280 nan 0.000 0.509 47 G N 1.077 109.984 108.800 0.178 0.000 2.820 47 G HA2 0.421 4.391 3.960 0.016 0.000 0.291 47 G HA3 0.421 4.391 3.960 0.016 0.000 0.291 47 G C -0.228 174.699 174.900 0.045 0.000 1.323 47 G CA -0.809 44.349 45.100 0.096 0.000 1.055 47 G HN 0.448 nan 8.290 nan 0.000 0.520 48 R N -0.916 119.593 120.500 0.015 0.000 2.577 48 R HA 0.359 4.709 4.340 0.016 0.000 0.269 48 R C 0.306 176.604 176.300 -0.004 0.000 1.084 48 R CA -0.584 55.510 56.100 -0.011 0.000 1.163 48 R CB 0.186 30.473 30.300 -0.021 0.000 1.100 48 R HN 0.326 nan 8.270 nan 0.000 0.547 49 L N 2.439 123.640 121.223 -0.036 0.000 3.865 49 L HA -0.298 4.052 4.340 0.016 0.000 0.408 49 L C 0.091 176.953 176.870 -0.014 0.000 1.209 49 L CA 1.276 56.096 54.840 -0.033 0.000 0.940 49 L CB -2.464 39.582 42.059 -0.022 0.000 1.971 49 L HN 1.035 nan 8.230 nan 0.000 0.899 50 N N 0.081 118.771 118.700 -0.016 0.000 2.721 50 N HA -0.213 4.537 4.740 0.016 0.000 0.249 50 N C 0.281 175.808 175.510 0.029 0.000 1.072 50 N CA 1.203 54.248 53.050 -0.007 0.000 0.710 50 N CB 0.036 38.508 38.487 -0.024 0.000 0.993 50 N HN 0.456 nan 8.380 nan 0.000 0.547 51 R N 0.624 121.157 120.500 0.055 0.000 2.540 51 R HA 0.316 4.665 4.340 0.016 0.000 0.287 51 R C 0.554 176.926 176.300 0.121 0.000 0.980 51 R CA -0.688 55.457 56.100 0.076 0.000 0.966 51 R CB 0.963 31.314 30.300 0.084 0.000 1.106 51 R HN 0.434 nan 8.270 nan 0.000 0.480 52 K N 0.840 121.297 120.400 0.096 0.000 2.154 52 K HA 0.230 4.560 4.320 0.016 0.000 0.264 52 K C -0.652 176.022 176.600 0.123 0.000 1.008 52 K CA -0.593 55.749 56.287 0.092 0.000 0.937 52 K CB 1.491 34.001 32.500 0.017 0.000 1.002 52 K HN 0.532 nan 8.250 nan 0.000 0.469 53 W N 3.931 125.154 121.300 -0.130 0.000 2.424 53 W HA 0.189 4.858 4.660 0.015 0.000 0.318 53 W C -1.092 175.262 176.519 -0.274 0.000 1.016 53 W CA -0.630 56.615 57.345 -0.166 0.000 1.268 53 W CB 1.294 30.660 29.460 -0.157 0.000 1.297 53 W HN 0.708 nan 8.180 nan 0.000 0.428 54 E N 3.145 122.941 120.200 -0.673 0.000 2.417 54 E HA 0.037 4.397 4.350 0.016 0.000 0.261 54 E C -0.226 175.842 176.600 -0.888 0.000 1.000 54 E CA 0.529 56.564 56.400 -0.608 0.000 0.919 54 E CB 0.994 30.407 29.700 -0.478 0.000 0.955 54 E HN 0.265 nan 8.360 nan 0.000 0.455 55 S N 4.713 119.971 115.700 -0.736 0.000 2.204 55 S HA 0.245 4.725 4.470 0.016 0.000 0.178 55 S C -2.241 172.067 174.600 -0.488 0.000 1.493 55 S CA -1.047 56.416 58.200 -1.227 0.000 1.266 55 S CB 0.833 63.198 63.200 -1.393 0.000 1.232 55 S HN 0.361 nan 8.310 nan 0.000 0.406 56 P HA 0.226 nan 4.420 nan 0.000 0.276 56 P C -0.331 177.187 177.300 0.363 0.000 1.261 56 P CA -0.417 62.752 63.100 0.116 0.000 0.800 56 P CB 0.778 32.516 31.700 0.063 0.000 1.066 57 E N -0.517 119.817 120.200 0.223 0.000 2.413 57 E HA 0.270 4.630 4.350 0.016 0.000 0.263 57 E C 1.007 177.702 176.600 0.159 0.000 1.015 57 E CA 0.962 57.486 56.400 0.207 0.000 0.916 57 E CB -0.224 29.545 29.700 0.115 0.000 0.947 57 E HN 0.827 nan 8.360 nan 0.000 0.440 58 G N 2.048 110.901 108.800 0.087 0.000 2.316 58 G HA2 -0.175 3.795 3.960 0.016 0.000 0.203 58 G HA3 -0.175 3.795 3.960 0.016 0.000 0.203 58 G C 0.439 175.260 174.900 -0.131 0.000 0.999 58 G CA -0.342 44.757 45.100 -0.002 0.000 0.649 58 G HN 0.802 nan 8.290 nan 0.000 0.489 59 G N -0.584 108.061 108.800 -0.258 0.000 2.521 59 G HA2 0.689 4.659 3.960 0.016 0.000 0.323 59 G HA3 0.689 4.659 3.960 0.016 0.000 0.323 59 G C -0.886 173.238 174.900 -1.293 0.000 1.211 59 G CA -0.598 43.968 45.100 -0.889 0.000 0.979 59 G HN 0.887 nan 8.290 nan 0.000 0.490 60 L N 0.372 120.858 121.223 -1.229 0.000 2.277 60 L HA 0.597 4.947 4.340 0.016 0.000 0.284 60 L C -1.422 175.119 176.870 -0.548 0.000 1.028 60 L CA -1.145 53.284 54.840 -0.685 0.000 0.835 60 L CB 0.394 42.286 42.059 -0.279 0.000 1.215 60 L HN 0.517 nan 8.230 nan 0.000 0.425 61 W N 7.737 129.101 121.300 0.107 0.000 2.336 61 W HA 0.620 5.288 4.660 0.014 0.000 0.315 61 W C -0.912 175.641 176.519 0.058 0.000 1.016 61 W CA -0.977 56.414 57.345 0.077 0.000 1.318 61 W CB 1.005 30.513 29.460 0.079 0.000 1.247 61 W HN 0.387 nan 8.180 nan 0.000 0.414 62 L N 0.546 121.902 121.223 0.221 0.000 2.479 62 L HA 0.939 5.289 4.340 0.016 0.000 0.255 62 L C -0.440 176.481 176.870 0.085 0.000 1.026 62 L CA -1.083 53.852 54.840 0.159 0.000 0.842 62 L CB 1.972 44.146 42.059 0.191 0.000 1.444 62 L HN 0.048 nan 8.230 nan 0.000 0.409 63 S N 0.810 116.557 115.700 0.078 0.000 2.549 63 S HA 0.855 5.335 4.470 0.016 0.000 0.280 63 S C -0.836 173.786 174.600 0.037 0.000 1.109 63 S CA -0.413 57.808 58.200 0.035 0.000 0.905 63 S CB 1.554 64.778 63.200 0.041 0.000 1.081 63 S HN 0.588 nan 8.310 nan 0.000 0.477 64 I N 1.822 122.382 120.570 -0.016 0.000 2.465 64 I HA 0.405 4.585 4.170 0.016 0.000 0.291 64 I C -0.768 175.311 176.117 -0.063 0.000 1.014 64 I CA -1.036 60.239 61.300 -0.041 0.000 1.093 64 I CB 1.917 39.852 38.000 -0.108 0.000 1.267 64 I HN 0.258 nan 8.210 nan 0.000 0.431 65 V N 7.201 127.092 119.914 -0.037 0.000 2.432 65 V HA 0.372 4.501 4.120 0.016 0.000 0.271 65 V C 0.110 176.151 176.094 -0.088 0.000 1.046 65 V CA -0.122 62.156 62.300 -0.036 0.000 0.945 65 V CB 0.919 32.749 31.823 0.012 0.000 0.992 65 V HN 0.451 nan 8.190 nan 0.000 0.471 66 L N 3.759 124.925 121.223 -0.095 0.000 2.354 66 L HA 0.628 4.978 4.340 0.016 0.000 0.264 66 L C 0.095 176.977 176.870 0.020 0.000 1.008 66 L CA -0.348 54.425 54.840 -0.111 0.000 0.819 66 L CB 2.299 44.218 42.059 -0.234 0.000 1.339 66 L HN 0.547 nan 8.230 nan 0.000 0.420 67 S N 1.321 117.088 115.700 0.111 0.000 2.407 67 S HA 0.323 4.803 4.470 0.016 0.000 0.166 67 S C -1.802 172.909 174.600 0.185 0.000 1.445 67 S CA -1.014 57.261 58.200 0.124 0.000 1.260 67 S CB 0.334 63.591 63.200 0.094 0.000 1.401 67 S HN 0.467 nan 8.310 nan 0.000 0.379 68 P HA -0.089 nan 4.420 nan 0.000 0.215 68 P C -0.256 177.132 177.300 0.147 0.000 1.157 68 P CA 1.010 64.272 63.100 0.270 0.000 0.859 68 P CB -0.449 31.489 31.700 0.397 0.000 0.786 69 K N -0.484 119.993 120.400 0.128 0.000 3.834 69 K HA -0.109 4.221 4.320 0.016 0.000 0.276 69 K C 0.499 177.132 176.600 0.055 0.000 0.850 69 K CA 0.353 56.690 56.287 0.083 0.000 0.704 69 K CB -2.672 29.865 32.500 0.062 0.000 1.644 69 K HN 0.224 nan 8.250 nan 0.000 0.440 70 V N -3.400 116.550 119.914 0.061 0.000 3.610 70 V HA 0.512 4.642 4.120 0.016 0.000 0.285 70 V C -1.671 174.426 176.094 0.004 0.000 1.012 70 V CA -2.243 60.054 62.300 -0.005 0.000 0.975 70 V CB 0.050 31.831 31.823 -0.070 0.000 1.247 70 V HN 0.186 nan 8.190 nan 0.000 0.424 71 P HA 0.045 nan 4.420 nan 0.000 0.263 71 P C 0.364 177.681 177.300 0.028 0.000 1.175 71 P CA 0.461 63.558 63.100 -0.004 0.000 0.761 71 P CB 0.331 32.014 31.700 -0.027 0.000 0.794 72 Q N 4.632 124.459 119.800 0.045 0.000 2.197 72 Q HA -0.261 4.089 4.340 0.016 0.000 0.207 72 Q C 1.727 177.781 176.000 0.091 0.000 0.984 72 Q CA 2.211 58.054 55.803 0.067 0.000 0.869 72 Q CB -0.320 28.457 28.738 0.065 0.000 0.906 72 Q HN 0.518 nan 8.270 nan 0.000 0.426 73 K N -0.047 120.406 120.400 0.088 0.000 2.001 73 K HA -0.149 4.180 4.320 0.016 0.000 0.208 73 K C 0.245 176.892 176.600 0.078 0.000 1.048 73 K CA 1.565 57.928 56.287 0.126 0.000 0.932 73 K CB -0.492 32.078 32.500 0.116 0.000 0.715 73 K HN 0.357 nan 8.250 nan 0.000 0.437 74 D N 0.895 121.303 120.400 0.014 0.000 2.896 74 D HA 0.061 4.711 4.640 0.016 0.000 0.240 74 D C 0.741 177.145 176.300 0.172 0.000 1.193 74 D CA -0.324 53.696 54.000 0.033 0.000 0.983 74 D CB 0.813 41.562 40.800 -0.086 0.000 1.074 74 D HN 0.105 nan 8.370 nan 0.000 0.496 75 L N 0.383 121.714 121.223 0.180 0.000 2.663 75 L HA 0.311 4.661 4.340 0.016 0.000 0.218 75 L C -1.330 175.598 176.870 0.097 0.000 1.043 75 L CA 0.004 54.965 54.840 0.201 0.000 0.876 75 L CB -0.669 41.469 42.059 0.131 0.000 1.263 75 L HN 0.013 nan 8.230 nan 0.000 0.486 76 P HA -0.076 nan 4.420 nan 0.000 0.242 76 P C 0.694 177.850 177.300 -0.239 0.000 1.198 76 P CA 1.095 64.157 63.100 -0.064 0.000 0.756 76 P CB -0.066 31.663 31.700 0.048 0.000 0.911 77 K N -0.997 119.351 120.400 -0.088 0.000 2.404 77 K HA 0.115 4.445 4.320 0.016 0.000 0.194 77 K C 1.387 177.809 176.600 -0.298 0.000 1.023 77 K CA 0.033 56.268 56.287 -0.086 0.000 1.094 77 K CB -0.009 32.681 32.500 0.317 0.000 0.841 77 K HN 0.108 nan 8.250 nan 0.000 0.523 78 I N 0.848 121.185 120.570 -0.387 0.000 2.361 78 I HA -0.213 3.967 4.170 0.016 0.000 0.251 78 I C 2.095 177.983 176.117 -0.381 0.000 1.133 78 I CA 1.267 62.311 61.300 -0.427 0.000 1.413 78 I CB -0.842 36.972 38.000 -0.310 0.000 1.073 78 I HN -0.087 nan 8.210 nan 0.000 0.424 79 V N 0.834 120.437 119.914 -0.519 0.000 2.332 79 V HA -0.275 3.855 4.120 0.016 0.000 0.248 79 V C 2.396 178.288 176.094 -0.336 0.000 1.055 79 V CA 1.718 63.702 62.300 -0.526 0.000 1.038 79 V CB -0.828 30.474 31.823 -0.868 0.000 0.651 79 V HN 0.148 nan 8.190 nan 0.000 0.450 80 F N -0.202 119.612 119.950 -0.227 0.000 2.216 80 F HA -0.072 4.464 4.527 0.015 0.000 0.300 80 F C 2.131 177.857 175.800 -0.123 0.000 1.085 80 F CA 0.701 58.615 58.000 -0.143 0.000 1.326 80 F CB -1.103 37.848 39.000 -0.082 0.000 1.027 80 F HN 0.079 nan 8.300 nan 0.000 0.497 81 L N -0.469 120.752 121.223 -0.005 0.000 2.012 81 L HA -0.167 4.183 4.340 0.016 0.000 0.210 81 L C 2.774 179.617 176.870 -0.044 0.000 1.073 81 L CA 1.545 56.357 54.840 -0.047 0.000 0.748 81 L CB -1.450 40.517 42.059 -0.152 0.000 0.891 81 L HN 0.260 nan 8.230 nan 0.000 0.431 82 G N -0.581 108.168 108.800 -0.085 0.000 2.421 82 G HA2 -0.225 3.745 3.960 0.016 0.000 0.216 82 G HA3 -0.225 3.745 3.960 0.016 0.000 0.216 82 G C 1.774 176.649 174.900 -0.042 0.000 1.171 82 G CA 0.792 45.843 45.100 -0.081 0.000 0.775 82 G HN 0.465 nan 8.290 nan 0.000 0.543 83 A N 0.097 122.908 122.820 -0.016 0.000 1.902 83 A HA 0.063 4.393 4.320 0.016 0.000 0.217 83 A C 2.604 180.204 177.584 0.026 0.000 1.181 83 A CA 1.899 53.947 52.037 0.018 0.000 0.623 83 A CB -0.672 18.370 19.000 0.070 0.000 0.818 83 A HN 0.264 nan 8.150 nan 0.000 0.443 84 V N -0.080 119.856 119.914 0.036 0.000 2.358 84 V HA -0.156 3.974 4.120 0.016 0.000 0.246 84 V C 2.813 178.916 176.094 0.015 0.000 1.047 84 V CA 1.835 64.151 62.300 0.027 0.000 1.035 84 V CB -1.434 30.408 31.823 0.032 0.000 0.658 84 V HN 0.618 nan 8.190 nan 0.000 0.452 85 G N -0.151 108.652 108.800 0.004 0.000 2.440 85 G HA2 -0.217 3.752 3.960 0.016 0.000 0.218 85 G HA3 -0.217 3.752 3.960 0.016 0.000 0.218 85 G C 1.674 176.572 174.900 -0.004 0.000 1.154 85 G CA 1.296 46.393 45.100 -0.006 0.000 0.767 85 G HN 0.384 nan 8.290 nan 0.000 0.552 86 V N 0.395 120.304 119.914 -0.007 0.000 2.358 86 V HA -0.161 3.969 4.120 0.016 0.000 0.246 86 V C 3.036 179.139 176.094 0.014 0.000 1.047 86 V CA 1.459 63.757 62.300 -0.004 0.000 1.035 86 V CB -0.325 31.494 31.823 -0.006 0.000 0.658 86 V HN 0.252 nan 8.190 nan 0.000 0.452 87 V N 0.012 119.937 119.914 0.018 0.000 2.343 87 V HA -0.279 3.850 4.120 0.016 0.000 0.247 87 V C 2.425 178.539 176.094 0.033 0.000 1.051 87 V CA 2.158 64.473 62.300 0.024 0.000 1.036 87 V CB -0.690 31.145 31.823 0.020 0.000 0.654 87 V HN 0.638 nan 8.190 nan 0.000 0.451 88 E N -0.252 119.966 120.200 0.030 0.000 2.077 88 E HA -0.196 4.164 4.350 0.016 0.000 0.193 88 E C 2.290 178.927 176.600 0.062 0.000 0.989 88 E CA 1.788 58.209 56.400 0.035 0.000 0.800 88 E CB -0.327 29.388 29.700 0.025 0.000 0.746 88 E HN 0.562 nan 8.360 nan 0.000 0.452 89 T N 1.662 116.259 114.554 0.073 0.000 2.777 89 T HA -0.095 4.265 4.350 0.016 0.000 0.266 89 T C 1.976 176.813 174.700 0.228 0.000 1.040 89 T CA 0.732 62.919 62.100 0.145 0.000 1.141 89 T CB -0.160 68.761 68.868 0.089 0.000 0.868 89 T HN 0.078 nan 8.240 nan 0.000 0.444 90 L N 0.439 121.736 121.223 0.123 0.000 2.046 90 L HA -0.119 4.231 4.340 0.016 0.000 0.208 90 L C 2.614 179.578 176.870 0.155 0.000 1.077 90 L CA 1.434 56.348 54.840 0.123 0.000 0.747 90 L CB -0.440 41.651 42.059 0.053 0.000 0.896 90 L HN 0.227 nan 8.230 nan 0.000 0.432 91 K N -0.057 120.405 120.400 0.103 0.000 2.148 91 K HA -0.170 4.159 4.320 0.016 0.000 0.204 91 K C 1.928 178.566 176.600 0.063 0.000 1.050 91 K CA 1.140 57.469 56.287 0.069 0.000 0.942 91 K CB -0.060 32.463 32.500 0.038 0.000 0.724 91 K HN 0.355 nan 8.250 nan 0.000 0.446 92 E N -0.257 119.990 120.200 0.078 0.000 2.204 92 E HA -0.141 4.219 4.350 0.016 0.000 0.195 92 E C 0.805 177.305 176.600 -0.167 0.000 0.990 92 E CA 0.896 57.270 56.400 -0.043 0.000 0.821 92 E CB 0.029 29.696 29.700 -0.055 0.000 0.750 92 E HN 0.251 nan 8.360 nan 0.000 0.477 93 F N 0.054 120.001 119.950 -0.005 0.000 2.641 93 F HA 0.177 4.711 4.527 0.012 0.000 0.302 93 F C 0.572 176.371 175.800 -0.002 0.000 1.098 93 F CA -0.091 57.906 58.000 -0.004 0.000 1.318 93 F CB 0.470 39.468 39.000 -0.004 0.000 1.035 93 F HN -0.284 nan 8.300 nan 0.000 0.551 94 S N 0.962 116.728 115.700 0.109 0.000 3.698 94 S HA -0.204 4.276 4.470 0.016 0.000 0.338 94 S C -0.004 174.640 174.600 0.074 0.000 1.089 94 S CA 0.245 58.485 58.200 0.067 0.000 0.991 94 S CB -2.051 61.173 63.200 0.040 0.000 0.909 94 S HN 0.324 nan 8.310 nan 0.000 0.485 95 I N 1.181 121.804 120.570 0.089 0.000 2.404 95 I HA 0.264 4.444 4.170 0.016 0.000 0.293 95 I C 0.187 176.329 176.117 0.042 0.000 0.992 95 I CA -0.627 60.710 61.300 0.062 0.000 1.149 95 I CB 1.419 39.457 38.000 0.063 0.000 1.315 95 I HN -0.038 nan 8.210 nan 0.000 0.446 96 D N 6.161 126.576 120.400 0.024 0.000 2.551 96 D HA 0.155 4.804 4.640 0.016 0.000 0.223 96 D C 0.355 176.653 176.300 -0.002 0.000 1.144 96 D CA 0.056 54.061 54.000 0.009 0.000 1.025 96 D CB 0.327 41.128 40.800 0.001 0.000 1.085 96 D HN 0.664 nan 8.370 nan 0.000 0.506 97 G N 2.429 111.233 108.800 0.007 0.000 2.432 97 G HA2 0.442 4.412 3.960 0.016 0.000 0.257 97 G HA3 0.442 4.412 3.960 0.016 0.000 0.257 97 G C -0.097 174.796 174.900 -0.012 0.000 1.238 97 G CA -0.592 44.509 45.100 0.001 0.000 0.838 97 G HN 0.374 nan 8.290 nan 0.000 0.547 98 R N 1.181 121.664 120.500 -0.028 0.000 2.686 98 R HA 0.365 4.714 4.340 0.016 0.000 0.283 98 R C -0.655 175.645 176.300 0.000 0.000 0.978 98 R CA -0.882 55.196 56.100 -0.036 0.000 0.897 98 R CB 2.465 32.702 30.300 -0.105 0.000 1.192 98 R HN 0.423 nan 8.270 nan 0.000 0.457 99 I N 2.280 122.871 120.570 0.036 0.000 2.395 99 I HA 0.166 4.346 4.170 0.016 0.000 0.289 99 I C 0.311 176.528 176.117 0.166 0.000 1.023 99 I CA -0.161 61.194 61.300 0.091 0.000 1.350 99 I CB 0.891 38.947 38.000 0.093 0.000 1.409 99 I HN 0.320 nan 8.210 nan 0.000 0.507 100 K N 7.322 127.848 120.400 0.210 0.000 2.281 100 K HA 0.135 4.465 4.320 0.016 0.000 0.272 100 K C -0.762 176.012 176.600 0.291 0.000 1.048 100 K CA -0.646 55.837 56.287 0.328 0.000 0.898 100 K CB 0.762 33.479 32.500 0.362 0.000 1.128 100 K HN 0.544 nan 8.250 nan 0.000 0.460 101 W N 8.033 129.425 121.300 0.152 0.000 2.343 101 W HA -0.016 4.652 4.660 0.015 0.000 0.337 101 W C -1.801 174.800 176.519 0.136 0.000 1.320 101 W CA -0.887 56.559 57.345 0.168 0.000 1.290 101 W CB 0.910 30.460 29.460 0.150 0.000 1.206 101 W HN 0.556 nan 8.180 nan 0.000 0.565 102 P HA 0.019 nan 4.420 nan 0.000 0.277 102 P C 0.103 177.226 177.300 -0.295 0.000 1.260 102 P CA 0.778 63.362 63.100 -0.859 0.000 0.878 102 P CB 0.627 31.437 31.700 -1.483 0.000 1.319 103 N N -0.992 117.612 118.700 -0.160 0.000 2.143 103 N HA 0.078 4.828 4.740 0.016 0.000 0.229 103 N C -0.585 174.906 175.510 -0.033 0.000 1.294 103 N CA -0.086 52.894 53.050 -0.117 0.000 0.883 103 N CB 0.127 38.533 38.487 -0.133 0.000 1.148 103 N HN -0.100 nan 8.380 nan 0.000 0.511 104 D N 0.580 121.001 120.400 0.034 0.000 2.272 104 D HA 0.419 5.069 4.640 0.016 0.000 0.247 104 D C -0.498 175.856 176.300 0.090 0.000 0.990 104 D CA -0.444 53.600 54.000 0.075 0.000 0.931 104 D CB 3.129 44.004 40.800 0.124 0.000 1.195 104 D HN -0.212 nan 8.370 nan 0.000 0.477 105 V N 1.958 121.925 119.914 0.089 0.000 2.444 105 V HA 0.417 4.547 4.120 0.016 0.000 0.294 105 V C -0.013 176.128 176.094 0.078 0.000 1.022 105 V CA -0.675 61.668 62.300 0.071 0.000 0.850 105 V CB 1.519 33.374 31.823 0.052 0.000 0.992 105 V HN 0.302 nan 8.190 nan 0.000 0.426 106 L N 4.621 125.869 121.223 0.042 0.000 2.319 106 L HA 0.815 5.165 4.340 0.016 0.000 0.267 106 L C -0.915 175.939 176.870 -0.027 0.000 1.011 106 L CA -1.107 53.745 54.840 0.019 0.000 0.818 106 L CB 2.331 44.378 42.059 -0.020 0.000 1.316 106 L HN 0.306 nan 8.230 nan 0.000 0.432 107 V N 1.373 121.281 119.914 -0.010 0.000 2.447 107 V HA 0.313 4.443 4.120 0.016 0.000 0.292 107 V C -0.325 175.769 176.094 -0.000 0.000 1.021 107 V CA -0.691 61.601 62.300 -0.014 0.000 0.850 107 V CB 1.309 33.139 31.823 0.013 0.000 1.005 107 V HN 0.881 nan 8.190 nan 0.000 0.426 108 N N 4.263 122.950 118.700 -0.022 0.000 2.740 108 N HA -0.254 4.496 4.740 0.016 0.000 0.248 108 N C 0.140 175.748 175.510 0.162 0.000 1.062 108 N CA 1.174 54.260 53.050 0.060 0.000 0.704 108 N CB -1.192 37.335 38.487 0.067 0.000 0.968 108 N HN 0.974 nan 8.380 nan 0.000 0.547 109 Y N -2.987 117.293 120.300 -0.033 0.000 4.798 109 Y HA -0.323 4.233 4.550 0.009 0.000 0.237 109 Y C 0.501 176.424 175.900 0.038 0.000 1.017 109 Y CA 1.429 59.511 58.100 -0.031 0.000 2.010 109 Y CB -1.370 37.043 38.460 -0.079 0.000 1.582 109 Y HN 0.245 nan 8.280 nan 0.000 0.621 110 K N 0.949 121.429 120.400 0.133 0.000 2.244 110 K HA 0.352 4.682 4.320 0.016 0.000 0.260 110 K C 0.020 176.685 176.600 0.108 0.000 0.951 110 K CA -1.093 55.266 56.287 0.119 0.000 0.826 110 K CB 1.679 34.231 32.500 0.088 0.000 1.108 110 K HN -0.003 nan 8.250 nan 0.000 0.433 111 K N 3.524 124.002 120.400 0.130 0.000 2.412 111 K HA 0.038 4.367 4.320 0.016 0.000 0.284 111 K C 0.365 177.056 176.600 0.151 0.000 1.046 111 K CA 0.207 56.586 56.287 0.154 0.000 0.999 111 K CB 0.340 32.956 32.500 0.193 0.000 0.941 111 K HN 0.632 nan 8.250 nan 0.000 0.474 112 I N 2.665 123.326 120.570 0.152 0.000 4.187 112 I HA 0.225 4.405 4.170 0.016 0.000 0.326 112 I C -0.399 175.850 176.117 0.219 0.000 1.302 112 I CA 0.057 61.444 61.300 0.145 0.000 1.196 112 I CB 0.663 38.711 38.000 0.079 0.000 1.095 112 I HN 0.680 nan 8.210 nan 0.000 0.411 113 A N -0.405 122.559 122.820 0.240 0.000 2.604 113 A HA 0.744 5.074 4.320 0.016 0.000 0.295 113 A C -0.783 176.885 177.584 0.139 0.000 1.067 113 A CA -0.119 52.057 52.037 0.233 0.000 0.683 113 A CB 1.015 20.076 19.000 0.102 0.000 1.281 113 A HN 0.167 nan 8.150 nan 0.000 0.407 114 G N -0.537 108.211 108.800 -0.087 0.000 2.620 114 G HA2 0.639 4.608 3.960 0.016 0.000 0.301 114 G HA3 0.639 4.608 3.960 0.016 0.000 0.301 114 G C -1.581 173.138 174.900 -0.303 0.000 1.347 114 G CA -0.539 44.418 45.100 -0.239 0.000 0.971 114 G HN 1.185 nan 8.290 nan 0.000 0.488 115 V N 1.394 121.180 119.914 -0.213 0.000 2.540 115 V HA 0.626 4.756 4.120 0.016 0.000 0.302 115 V C -0.840 175.141 176.094 -0.188 0.000 1.035 115 V CA -0.787 61.395 62.300 -0.197 0.000 0.873 115 V CB 1.599 33.325 31.823 -0.161 0.000 0.992 115 V HN 0.672 nan 8.190 nan 0.000 0.428 116 L N 6.359 127.474 121.223 -0.179 0.000 2.415 116 L HA 0.670 5.020 4.340 0.016 0.000 0.268 116 L C -0.741 176.064 176.870 -0.108 0.000 0.984 116 L CA -0.029 54.735 54.840 -0.127 0.000 0.853 116 L CB 1.706 43.688 42.059 -0.128 0.000 1.215 116 L HN 0.440 nan 8.230 nan 0.000 0.419 117 V N 4.621 124.476 119.914 -0.097 0.000 2.427 117 V HA 0.541 4.671 4.120 0.016 0.000 0.286 117 V C -0.194 175.872 176.094 -0.046 0.000 1.034 117 V CA -0.520 61.721 62.300 -0.099 0.000 0.893 117 V CB 1.573 33.297 31.823 -0.165 0.000 0.982 117 V HN 0.734 nan 8.190 nan 0.000 0.452 118 E N 2.633 122.805 120.200 -0.048 0.000 2.256 118 E HA 0.692 5.052 4.350 0.016 0.000 0.268 118 E C -0.253 176.329 176.600 -0.030 0.000 0.877 118 E CA -0.569 55.812 56.400 -0.032 0.000 0.757 118 E CB 2.512 32.188 29.700 -0.040 0.000 1.183 118 E HN 0.841 nan 8.360 nan 0.000 0.418 119 G N 2.104 110.893 108.800 -0.018 0.000 2.662 119 G HA2 0.438 4.408 3.960 0.016 0.000 0.302 119 G HA3 0.438 4.408 3.960 0.016 0.000 0.302 119 G C -1.106 173.789 174.900 -0.007 0.000 1.389 119 G CA -0.453 44.640 45.100 -0.011 0.000 0.998 119 G HN 0.191 nan 8.290 nan 0.000 0.502 120 K N 1.999 122.395 120.400 -0.007 0.000 2.675 120 K HA 0.525 4.854 4.320 0.016 0.000 0.224 120 K C 0.738 177.341 176.600 0.005 0.000 1.003 120 K CA 0.358 56.641 56.287 -0.006 0.000 1.034 120 K CB 0.760 33.249 32.500 -0.019 0.000 1.218 120 K HN 1.421 nan 8.250 nan 0.000 0.507 121 G N 4.439 113.246 108.800 0.013 0.000 2.536 121 G HA2 -0.373 3.597 3.960 0.016 0.000 0.277 121 G HA3 -0.373 3.597 3.960 0.016 0.000 0.277 121 G C 0.474 175.391 174.900 0.028 0.000 1.155 121 G CA 0.527 45.639 45.100 0.020 0.000 0.960 121 G HN 0.609 nan 8.290 nan 0.000 0.544 122 D N 1.077 121.496 120.400 0.032 0.000 2.162 122 D HA 0.136 4.786 4.640 0.016 0.000 0.203 122 D C 1.439 177.763 176.300 0.041 0.000 0.967 122 D CA 1.273 55.297 54.000 0.041 0.000 0.840 122 D CB 0.107 40.933 40.800 0.043 0.000 0.972 122 D HN 0.496 nan 8.370 nan 0.000 0.482 123 K N 1.265 121.682 120.400 0.029 0.000 2.349 123 K HA 0.139 4.469 4.320 0.016 0.000 0.288 123 K C -0.953 175.649 176.600 0.005 0.000 1.058 123 K CA -0.139 56.159 56.287 0.018 0.000 0.953 123 K CB 0.351 32.856 32.500 0.009 0.000 0.997 123 K HN -0.072 nan 8.250 nan 0.000 0.477 124 I N 5.236 125.806 120.570 -0.001 0.000 2.406 124 I HA 0.224 4.404 4.170 0.016 0.000 0.290 124 I C -0.389 175.700 176.117 -0.046 0.000 0.999 124 I CA -0.914 60.373 61.300 -0.021 0.000 1.124 124 I CB 1.631 39.622 38.000 -0.016 0.000 1.289 124 I HN 0.290 nan 8.210 nan 0.000 0.441 125 V N 6.871 126.755 119.914 -0.051 0.000 2.370 125 V HA 0.323 4.453 4.120 0.016 0.000 0.283 125 V C -0.226 175.821 176.094 -0.077 0.000 1.023 125 V CA -0.737 61.530 62.300 -0.055 0.000 0.857 125 V CB 2.054 33.855 31.823 -0.037 0.000 0.985 125 V HN 0.459 nan 8.190 nan 0.000 0.443 126 L N 5.931 127.096 121.223 -0.097 0.000 2.264 126 L HA 0.812 5.162 4.340 0.016 0.000 0.287 126 L C 0.468 177.282 176.870 -0.094 0.000 1.039 126 L CA 0.177 54.946 54.840 -0.119 0.000 0.829 126 L CB 0.696 42.660 42.059 -0.157 0.000 1.211 126 L HN 0.636 nan 8.230 nan 0.000 0.427 127 G N 6.039 114.781 108.800 -0.097 0.000 2.356 127 G HA2 0.661 4.630 3.960 0.016 0.000 0.322 127 G HA3 0.661 4.630 3.960 0.016 0.000 0.322 127 G C -0.916 173.911 174.900 -0.122 0.000 1.125 127 G CA -0.464 44.583 45.100 -0.089 0.000 0.885 127 G HN 0.602 nan 8.290 nan 0.000 0.467 128 I N 1.168 121.684 120.570 -0.090 0.000 2.569 128 I HA 0.491 4.671 4.170 0.016 0.000 0.290 128 I C 0.215 176.310 176.117 -0.036 0.000 1.088 128 I CA -0.861 60.380 61.300 -0.100 0.000 1.047 128 I CB 2.700 40.661 38.000 -0.064 0.000 1.237 128 I HN 0.601 nan 8.210 nan 0.000 0.421 129 G N 6.090 114.826 108.800 -0.106 0.000 2.557 129 G HA2 0.657 4.626 3.960 0.016 0.000 0.310 129 G HA3 0.657 4.626 3.960 0.016 0.000 0.310 129 G C -1.714 173.376 174.900 0.317 0.000 1.328 129 G CA -0.369 44.870 45.100 0.232 0.000 0.945 129 G HN 0.376 nan 8.290 nan 0.000 0.494 130 L N 2.197 123.549 121.223 0.214 0.000 2.376 130 L HA 0.524 4.874 4.340 0.016 0.000 0.275 130 L C -0.938 175.904 176.870 -0.045 0.000 0.987 130 L CA -1.080 53.815 54.840 0.092 0.000 0.828 130 L CB 1.720 43.752 42.059 -0.045 0.000 1.249 130 L HN 0.347 nan 8.230 nan 0.000 0.409 131 N N 4.071 122.839 118.700 0.114 0.000 2.420 131 N HA 0.227 4.977 4.740 0.016 0.000 0.262 131 N C 0.400 175.871 175.510 -0.066 0.000 1.144 131 N CA -0.035 53.041 53.050 0.044 0.000 0.952 131 N CB 1.871 40.430 38.487 0.120 0.000 1.081 131 N HN 0.560 nan 8.380 nan 0.000 0.480 132 V N 2.476 122.304 119.914 -0.143 0.000 2.988 132 V HA 0.096 4.226 4.120 0.016 0.000 0.223 132 V C 1.246 177.285 176.094 -0.092 0.000 1.144 132 V CA 0.457 62.669 62.300 -0.147 0.000 1.242 132 V CB -0.007 31.691 31.823 -0.209 0.000 1.073 132 V HN 0.570 nan 8.190 nan 0.000 0.508 133 N N 1.093 119.745 118.700 -0.081 0.000 2.184 133 N HA 0.096 4.846 4.740 0.016 0.000 0.206 133 N C 0.115 175.620 175.510 -0.008 0.000 1.151 133 N CA -0.077 52.950 53.050 -0.039 0.000 0.878 133 N CB 0.057 38.521 38.487 -0.038 0.000 1.014 133 N HN 0.652 nan 8.380 nan 0.000 0.512 134 N N 1.079 119.786 118.700 0.011 0.000 2.467 134 N HA 0.070 4.819 4.740 0.016 0.000 0.262 134 N C -0.101 175.435 175.510 0.043 0.000 1.234 134 N CA 0.055 53.141 53.050 0.060 0.000 0.952 134 N CB 1.420 40.005 38.487 0.163 0.000 1.158 134 N HN -0.133 nan 8.380 nan 0.000 0.463 135 K N -0.179 120.242 120.400 0.035 0.000 2.258 135 K HA 0.281 4.611 4.320 0.016 0.000 0.264 135 K C 0.008 176.609 176.600 0.001 0.000 1.007 135 K CA -0.587 55.706 56.287 0.011 0.000 0.941 135 K CB 0.924 33.424 32.500 -0.000 0.000 0.966 135 K HN 0.570 nan 8.250 nan 0.000 0.480 136 V N -0.699 119.204 119.914 -0.018 0.000 3.040 136 V HA 0.580 4.710 4.120 0.016 0.000 0.312 136 V C -2.573 173.484 176.094 -0.062 0.000 1.115 136 V CA -2.044 60.227 62.300 -0.049 0.000 0.998 136 V CB 1.112 32.918 31.823 -0.029 0.000 1.042 136 V HN 0.635 nan 8.190 nan 0.000 0.433 137 P HA 0.286 nan 4.420 nan 0.000 0.279 137 P C -0.506 176.768 177.300 -0.043 0.000 1.282 137 P CA -0.582 62.471 63.100 -0.078 0.000 0.788 137 P CB 0.309 31.941 31.700 -0.114 0.000 1.139 138 N N 0.066 118.749 118.700 -0.028 0.000 2.513 138 N HA 0.188 4.938 4.740 0.016 0.000 0.268 138 N C 0.857 176.369 175.510 0.005 0.000 1.180 138 N CA 1.089 54.135 53.050 -0.007 0.000 0.948 138 N CB 0.233 38.718 38.487 -0.003 0.000 1.083 138 N HN 0.724 nan 8.380 nan 0.000 0.455 139 G N 1.030 109.845 108.800 0.024 0.000 2.179 139 G HA2 -0.139 3.830 3.960 0.016 0.000 0.220 139 G HA3 -0.139 3.830 3.960 0.016 0.000 0.220 139 G C -0.125 174.811 174.900 0.059 0.000 0.990 139 G CA 0.203 45.332 45.100 0.049 0.000 0.646 139 G HN 0.924 nan 8.290 nan 0.000 0.517 140 A N -1.388 121.452 122.820 0.034 0.000 2.437 140 A HA 1.006 5.336 4.320 0.016 0.000 0.292 140 A C -0.040 177.566 177.584 0.037 0.000 1.173 140 A CA 0.564 52.625 52.037 0.040 0.000 0.785 140 A CB 1.906 20.904 19.000 -0.002 0.000 1.351 140 A HN 1.343 nan 8.150 nan 0.000 0.431 141 T N -1.296 113.286 114.554 0.047 0.000 2.681 141 T HA 0.758 5.118 4.350 0.016 0.000 0.296 141 T C -0.504 174.220 174.700 0.039 0.000 1.157 141 T CA 0.356 62.478 62.100 0.038 0.000 1.025 141 T CB 1.296 70.189 68.868 0.041 0.000 1.441 141 T HN 2.056 nan 8.240 nan 0.000 0.504 145 L N 1.992 123.216 121.223 0.001 0.000 2.093 145 L HA -0.070 4.280 4.340 0.016 0.000 0.208 145 L C 1.973 178.851 176.870 0.013 0.000 1.085 145 L CA 1.203 56.048 54.840 0.008 0.000 0.755 145 L CB -0.222 41.844 42.059 0.011 0.000 0.904 145 L HN 0.254 nan 8.230 nan 0.000 0.435 146 E N 0.156 120.364 120.200 0.013 0.000 2.072 146 E HA -0.102 4.258 4.350 0.016 0.000 0.190 146 E C 2.278 178.891 176.600 0.023 0.000 0.982 146 E CA 1.089 57.501 56.400 0.019 0.000 0.803 146 E CB -0.077 29.635 29.700 0.020 0.000 0.755 146 E HN 0.481 nan 8.360 nan 0.000 0.453 147 L N -0.640 120.598 121.223 0.024 0.000 2.446 147 L HA 0.134 4.484 4.340 0.016 0.000 0.219 147 L C 1.354 178.240 176.870 0.026 0.000 1.116 147 L CA 0.518 55.377 54.840 0.033 0.000 0.844 147 L CB -0.103 41.984 42.059 0.047 0.000 0.970 147 L HN 0.236 nan 8.230 nan 0.000 0.457 148 G N 0.796 109.607 108.800 0.019 0.000 2.147 148 G HA2 -0.270 3.700 3.960 0.016 0.000 0.244 148 G HA3 -0.270 3.700 3.960 0.016 0.000 0.244 148 G C 0.152 175.061 174.900 0.015 0.000 1.005 148 G CA 0.357 45.467 45.100 0.016 0.000 0.713 148 G HN 0.515 nan 8.290 nan 0.000 0.515 149 S N -1.729 113.980 115.700 0.016 0.000 2.552 149 S HA 0.619 5.099 4.470 0.016 0.000 0.272 149 S C -0.638 173.970 174.600 0.012 0.000 1.150 149 S CA -0.154 58.056 58.200 0.016 0.000 0.849 149 S CB 2.094 65.308 63.200 0.024 0.000 1.113 149 S HN 0.782 nan 8.310 nan 0.000 0.458 150 E N 0.633 120.839 120.200 0.009 0.000 2.413 150 E HA 0.428 4.787 4.350 0.016 0.000 0.263 150 E C -1.053 175.551 176.600 0.007 0.000 1.015 150 E CA -0.433 55.967 56.400 0.000 0.000 0.916 150 E CB 0.606 30.306 29.700 0.000 0.000 0.947 150 E HN 0.509 nan 8.360 nan 0.000 0.440 151 V N 5.703 125.607 119.914 -0.017 0.000 2.495 151 V HA 0.291 4.420 4.120 0.016 0.000 0.298 151 V C -2.294 173.787 176.094 -0.023 0.000 1.031 151 V CA -2.055 60.237 62.300 -0.014 0.000 0.871 151 V CB 1.568 33.325 31.823 -0.111 0.000 0.988 151 V HN 0.758 nan 8.190 nan 0.000 0.432 152 P HA 0.058 nan 4.420 nan 0.000 0.259 152 P C 0.669 177.966 177.300 -0.005 0.000 1.211 152 P CA -0.045 63.069 63.100 0.024 0.000 0.810 152 P CB 0.550 32.291 31.700 0.068 0.000 0.815 153 L N 5.288 126.488 121.223 -0.039 0.000 2.043 153 L HA -0.185 4.164 4.340 0.016 0.000 0.212 153 L C 1.779 178.648 176.870 -0.002 0.000 1.075 153 L CA 1.867 56.671 54.840 -0.060 0.000 0.752 153 L CB -1.151 40.860 42.059 -0.080 0.000 0.891 153 L HN 0.287 nan 8.230 nan 0.000 0.432 154 L N -1.495 119.732 121.223 0.008 0.000 2.141 154 L HA -0.130 4.220 4.340 0.016 0.000 0.209 154 L C 2.404 179.364 176.870 0.149 0.000 1.094 154 L CA 1.809 56.682 54.840 0.054 0.000 0.763 154 L CB -0.679 41.377 42.059 -0.006 0.000 0.908 154 L HN 0.241 nan 8.230 nan 0.000 0.437 155 S N -1.228 114.551 115.700 0.131 0.000 2.383 155 S HA -0.119 4.361 4.470 0.016 0.000 0.227 155 S C 1.924 176.677 174.600 0.255 0.000 1.026 155 S CA 1.303 59.626 58.200 0.205 0.000 0.981 155 S CB -0.310 63.049 63.200 0.264 0.000 0.818 155 S HN 0.353 nan 8.310 nan 0.000 0.472 156 V N 1.251 121.235 119.914 0.117 0.000 2.358 156 V HA -0.131 3.999 4.120 0.016 0.000 0.246 156 V C 1.842 177.976 176.094 0.066 0.000 1.047 156 V CA 1.661 63.947 62.300 -0.022 0.000 1.035 156 V CB -0.740 30.941 31.823 -0.237 0.000 0.658 156 V HN 0.504 nan 8.190 nan 0.000 0.452 157 F N 1.452 121.381 119.950 -0.035 0.000 2.069 157 F HA -0.207 4.328 4.527 0.014 0.000 0.298 157 F C 2.624 178.431 175.800 0.010 0.000 1.113 157 F CA 1.885 59.871 58.000 -0.023 0.000 1.214 157 F CB -0.287 38.697 39.000 -0.026 0.000 0.978 157 F HN -0.053 nan 8.300 nan 0.000 0.474 158 R N -0.344 120.238 120.500 0.137 0.000 2.083 158 R HA -0.188 4.161 4.340 0.016 0.000 0.237 158 R C 2.630 178.905 176.300 -0.042 0.000 1.137 158 R CA 1.605 57.724 56.100 0.031 0.000 0.951 158 R CB -0.997 29.377 30.300 0.124 0.000 0.851 158 R HN 0.370 nan 8.270 nan 0.000 0.434 159 S N 0.880 116.605 115.700 0.042 0.000 2.356 159 S HA -0.140 4.340 4.470 0.016 0.000 0.223 159 S C 1.926 176.517 174.600 -0.015 0.000 1.032 159 S CA 1.141 59.376 58.200 0.057 0.000 1.005 159 S CB -0.191 63.138 63.200 0.215 0.000 0.867 159 S HN 0.230 nan 8.310 nan 0.000 0.449 160 L N 1.679 122.864 121.223 -0.063 0.000 2.017 160 L HA 0.024 4.374 4.340 0.016 0.000 0.208 160 L C 2.095 178.860 176.870 -0.174 0.000 1.073 160 L CA 1.657 56.431 54.840 -0.108 0.000 0.745 160 L CB -0.718 41.264 42.059 -0.128 0.000 0.894 160 L HN 0.326 nan 8.230 nan 0.000 0.432 161 I N -0.661 119.718 120.570 -0.318 0.000 2.226 161 I HA -0.257 3.923 4.170 0.016 0.000 0.245 161 I C 2.368 178.391 176.117 -0.156 0.000 1.100 161 I CA 1.536 62.647 61.300 -0.316 0.000 1.374 161 I CB -1.815 35.865 38.000 -0.533 0.000 1.057 161 I HN 0.293 nan 8.210 nan 0.000 0.413 162 T N 1.458 115.943 114.554 -0.115 0.000 2.708 162 T HA -0.132 4.228 4.350 0.016 0.000 0.266 162 T C 1.759 176.442 174.700 -0.029 0.000 1.037 162 T CA 1.381 63.450 62.100 -0.051 0.000 1.146 162 T CB -0.183 68.667 68.868 -0.030 0.000 0.865 162 T HN 0.286 nan 8.240 nan 0.000 0.435 163 N N 1.248 119.930 118.700 -0.030 0.000 2.120 163 N HA 0.025 4.774 4.740 0.016 0.000 0.188 163 N C 1.934 177.442 175.510 -0.005 0.000 1.024 163 N CA 0.879 53.923 53.050 -0.010 0.000 0.852 163 N CB -0.515 37.969 38.487 -0.005 0.000 1.003 163 N HN 0.343 nan 8.380 nan 0.000 0.424 164 L N 0.622 121.827 121.223 -0.030 0.000 2.046 164 L HA -0.175 4.174 4.340 0.016 0.000 0.208 164 L C 2.076 178.963 176.870 0.029 0.000 1.077 164 L CA 1.202 56.029 54.840 -0.021 0.000 0.747 164 L CB -0.446 41.568 42.059 -0.076 0.000 0.896 164 L HN 0.094 nan 8.230 nan 0.000 0.432 165 D N 0.059 120.470 120.400 0.017 0.000 2.097 165 D HA -0.234 4.416 4.640 0.016 0.000 0.195 165 D C 2.330 178.692 176.300 0.104 0.000 0.989 165 D CA 1.208 55.251 54.000 0.071 0.000 0.827 165 D CB 0.080 40.900 40.800 0.034 0.000 0.966 165 D HN 0.043 nan 8.370 nan 0.000 0.456 166 R N -0.268 120.269 120.500 0.061 0.000 2.073 166 R HA -0.087 4.263 4.340 0.016 0.000 0.234 166 R C 2.442 178.787 176.300 0.075 0.000 1.134 166 R CA 1.094 57.227 56.100 0.056 0.000 0.952 166 R CB -0.334 29.985 30.300 0.033 0.000 0.850 166 R HN 0.258 nan 8.270 nan 0.000 0.433 167 L N -0.542 120.730 121.223 0.083 0.000 2.046 167 L HA -0.210 4.140 4.340 0.016 0.000 0.208 167 L C 2.407 179.377 176.870 0.168 0.000 1.077 167 L CA 1.518 56.419 54.840 0.102 0.000 0.747 167 L CB -0.582 41.522 42.059 0.075 0.000 0.896 167 L HN 0.297 nan 8.230 nan 0.000 0.432 168 Y N -0.108 120.217 120.300 0.041 0.000 2.200 168 Y HA -0.246 4.314 4.550 0.016 0.000 0.290 168 Y C 2.448 178.431 175.900 0.138 0.000 1.137 168 Y CA 1.129 59.274 58.100 0.075 0.000 1.163 168 Y CB 0.192 38.664 38.460 0.020 0.000 0.988 168 Y HN -0.025 nan 8.280 nan 0.000 0.518 169 L N 0.586 121.834 121.223 0.043 0.000 2.046 169 L HA -0.259 4.091 4.340 0.016 0.000 0.208 169 L C 2.007 178.842 176.870 -0.058 0.000 1.077 169 L CA 2.008 56.817 54.840 -0.052 0.000 0.747 169 L CB -1.497 40.574 42.059 0.021 0.000 0.896 169 L HN 0.386 nan 8.230 nan 0.000 0.432 170 N N -0.141 118.564 118.700 0.008 0.000 2.331 170 N HA -0.211 4.539 4.740 0.016 0.000 0.180 170 N C 1.755 177.269 175.510 0.008 0.000 1.019 170 N CA 0.710 53.764 53.050 0.006 0.000 0.881 170 N CB -0.177 38.329 38.487 0.033 0.000 0.972 170 N HN 0.237 nan 8.380 nan 0.000 0.435 171 F N 0.666 120.551 119.950 -0.109 0.000 2.186 171 F HA 0.047 4.585 4.527 0.017 0.000 0.299 171 F C 1.614 177.317 175.800 -0.161 0.000 1.090 171 F CA 0.961 58.898 58.000 -0.105 0.000 1.307 171 F CB -0.063 38.898 39.000 -0.064 0.000 1.019 171 F HN 0.019 nan 8.300 nan 0.000 0.489 172 L N 0.076 121.154 121.223 -0.243 0.000 2.141 172 L HA -0.182 4.167 4.340 0.016 0.000 0.209 172 L C 2.292 178.998 176.870 -0.273 0.000 1.094 172 L CA 1.357 56.005 54.840 -0.319 0.000 0.763 172 L CB -0.560 41.325 42.059 -0.289 0.000 0.908 172 L HN 0.123 nan 8.230 nan 0.000 0.437 173 K N -0.193 120.084 120.400 -0.204 0.000 2.056 173 K HA 0.060 4.390 4.320 0.016 0.000 0.205 173 K C 0.348 176.845 176.600 -0.171 0.000 1.035 173 K CA 0.629 56.825 56.287 -0.153 0.000 0.955 173 K CB 0.183 32.625 32.500 -0.097 0.000 0.769 173 K HN 0.197 nan 8.250 nan 0.000 0.447 174 N N 2.116 120.720 118.700 -0.160 0.000 2.898 174 N HA 0.267 5.017 4.740 0.016 0.000 0.245 174 N C -2.762 172.639 175.510 -0.183 0.000 1.185 174 N CA -1.215 51.749 53.050 -0.144 0.000 0.879 174 N CB 1.313 39.755 38.487 -0.076 0.000 1.157 174 N HN -0.035 nan 8.380 nan 0.000 0.503 178 I N 1.582 122.218 120.570 0.110 0.000 2.361 178 I HA -0.088 4.092 4.170 0.016 0.000 0.251 178 I C 1.748 177.888 176.117 0.039 0.000 1.133 178 I CA 1.366 62.735 61.300 0.114 0.000 1.413 178 I CB -0.164 37.967 38.000 0.219 0.000 1.073 178 I HN 0.074 nan 8.210 nan 0.000 0.424 179 L N 0.095 121.337 121.223 0.032 0.000 2.079 179 L HA -0.246 4.104 4.340 0.016 0.000 0.210 179 L C 2.093 178.922 176.870 -0.068 0.000 1.081 179 L CA 1.723 56.530 54.840 -0.054 0.000 0.752 179 L CB -1.006 41.050 42.059 -0.006 0.000 0.896 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 N N 0.085 118.770 118.700 -0.026 0.000 2.166 180 N HA -0.138 4.612 4.740 0.016 0.000 0.186 180 N C 1.878 177.371 175.510 -0.028 0.000 1.019 180 N CA 1.057 54.094 53.050 -0.023 0.000 0.856 180 N CB -0.270 38.212 38.487 -0.008 0.000 0.993 180 N HN 0.238 nan 8.380 nan 0.000 0.426 181 L N -0.174 121.035 121.223 -0.022 0.000 2.093 181 L HA -0.076 4.273 4.340 0.016 0.000 0.208 181 L C 1.968 178.813 176.870 -0.042 0.000 1.085 181 L CA 0.667 55.496 54.840 -0.018 0.000 0.755 181 L CB -0.511 41.550 42.059 0.002 0.000 0.904 181 L HN 0.060 nan 8.230 nan 0.000 0.435 182 V N -0.021 119.836 119.914 -0.095 0.000 2.261 182 V HA -0.299 3.831 4.120 0.016 0.000 0.246 182 V C 2.689 178.720 176.094 -0.105 0.000 1.047 182 V CA 1.877 64.082 62.300 -0.157 0.000 1.015 182 V CB -0.632 30.929 31.823 -0.438 0.000 0.642 182 V HN 0.426 nan 8.190 nan 0.000 0.446 183 R N 0.116 120.556 120.500 -0.099 0.000 2.103 183 R HA -0.228 4.122 4.340 0.016 0.000 0.242 183 R C 1.871 178.157 176.300 -0.023 0.000 1.142 183 R CA 2.264 58.333 56.100 -0.050 0.000 0.960 183 R CB -0.339 29.937 30.300 -0.040 0.000 0.858 183 R HN 0.520 nan 8.270 nan 0.000 0.439 184 D N -0.233 120.154 120.400 -0.022 0.000 2.348 184 D HA 0.003 4.653 4.640 0.016 0.000 0.216 184 D C 0.073 176.369 176.300 -0.007 0.000 0.970 184 D CA 0.702 54.696 54.000 -0.010 0.000 0.889 184 D CB 0.053 40.848 40.800 -0.009 0.000 0.912 184 D HN 0.222 nan 8.370 nan 0.000 0.524 188 L N 3.730 125.019 121.223 0.110 0.000 2.322 188 L HA 0.810 5.160 4.340 0.016 0.000 0.252 188 L C 1.089 178.018 176.870 0.099 0.000 1.055 188 L CA -0.602 54.307 54.840 0.115 0.000 0.849 188 L CB 1.996 44.099 42.059 0.072 0.000 1.446 188 L HN 0.800 nan 8.230 nan 0.000 0.416 189 G N 0.494 109.347 108.800 0.090 0.000 2.148 189 G HA2 -0.185 3.784 3.960 0.016 0.000 0.254 189 G HA3 -0.185 3.784 3.960 0.016 0.000 0.254 189 G C -0.247 174.708 174.900 0.091 0.000 0.981 189 G CA 0.272 45.416 45.100 0.074 0.000 0.670 189 G HN 0.760 nan 8.290 nan 0.000 0.528 190 V N -3.374 116.622 119.914 0.136 0.000 2.960 190 V HA 0.858 4.987 4.120 0.016 0.000 0.315 190 V C 0.529 176.729 176.094 0.177 0.000 1.087 190 V CA -1.414 60.979 62.300 0.156 0.000 0.982 190 V CB 1.768 33.711 31.823 0.201 0.000 1.039 190 V HN 0.441 nan 8.190 nan 0.000 0.437 191 R N 1.128 121.719 120.500 0.152 0.000 2.438 191 R HA 0.676 5.026 4.340 0.016 0.000 0.287 191 R C -0.547 175.855 176.300 0.170 0.000 1.077 191 R CA 0.089 56.267 56.100 0.130 0.000 1.034 191 R CB 1.275 31.630 30.300 0.090 0.000 0.993 191 R HN 1.097 nan 8.270 nan 0.000 0.459 192 V N 0.083 120.057 119.914 0.101 0.000 3.130 192 V HA 0.592 4.722 4.120 0.016 0.000 0.310 192 V C -1.265 174.803 176.094 -0.043 0.000 1.158 192 V CA -1.106 61.207 62.300 0.021 0.000 1.029 192 V CB 1.983 33.762 31.823 -0.073 0.000 1.057 192 V HN 0.778 nan 8.190 nan 0.000 0.436 193 K N 2.131 122.465 120.400 -0.109 0.000 2.323 193 K HA 0.626 4.955 4.320 0.016 0.000 0.259 193 K C -1.449 174.996 176.600 -0.258 0.000 0.947 193 K CA -0.818 55.377 56.287 -0.153 0.000 0.819 193 K CB 1.617 34.061 32.500 -0.094 0.000 1.109 193 K HN 0.718 nan 8.250 nan 0.000 0.429 194 I N 6.242 126.528 120.570 -0.473 0.000 2.304 194 I HA 0.242 4.422 4.170 0.016 0.000 0.291 194 I C -0.228 175.640 176.117 -0.416 0.000 1.018 194 I CA -0.648 60.324 61.300 -0.548 0.000 1.260 194 I CB 0.930 38.286 38.000 -1.073 0.000 1.390 194 I HN 0.562 nan 8.210 nan 0.000 0.475 195 L N 6.456 127.551 121.223 -0.212 0.000 2.280 195 L HA 0.721 5.071 4.340 0.016 0.000 0.287 195 L C 0.680 177.503 176.870 -0.079 0.000 1.023 195 L CA -0.061 54.703 54.840 -0.127 0.000 0.819 195 L CB 1.515 43.527 42.059 -0.078 0.000 1.212 195 L HN 0.821 nan 8.230 nan 0.000 0.420 196 G N 1.703 110.469 108.800 -0.057 0.000 3.319 196 G HA2 -0.004 3.966 3.960 0.016 0.000 0.158 196 G HA3 -0.004 3.966 3.960 0.016 0.000 0.158 196 G C -1.051 173.849 174.900 -0.001 0.000 1.205 196 G CA -0.262 44.827 45.100 -0.018 0.000 1.252 196 G HN 0.421 nan 8.290 nan 0.000 0.668 197 D N 1.549 121.962 120.400 0.022 0.000 2.545 197 D HA 0.461 5.111 4.640 0.016 0.000 0.227 197 D C 1.025 177.350 176.300 0.041 0.000 1.150 197 D CA 1.492 55.508 54.000 0.027 0.000 1.046 197 D CB -0.481 40.338 40.800 0.033 0.000 1.098 197 D HN 1.071 nan 8.370 nan 0.000 0.502 198 G N 1.598 110.413 108.800 0.025 0.000 2.594 198 G HA2 -0.052 3.917 3.960 0.016 0.000 0.217 198 G HA3 -0.052 3.917 3.960 0.016 0.000 0.217 198 G C -0.614 174.296 174.900 0.016 0.000 1.163 198 G CA 0.033 45.154 45.100 0.033 0.000 1.074 198 G HN 1.283 nan 8.290 nan 0.000 0.589 199 S N -1.261 114.466 115.700 0.045 0.000 2.714 199 S HA 0.749 5.229 4.470 0.016 0.000 0.284 199 S C -0.999 173.651 174.600 0.083 0.000 1.019 199 S CA 0.230 58.407 58.200 -0.037 0.000 0.856 199 S CB 1.123 64.286 63.200 -0.062 0.000 1.075 199 S HN 2.471 nan 8.310 nan 0.000 0.455 200 F N -0.922 119.025 119.950 -0.006 0.000 2.693 200 F HA 0.915 5.452 4.527 0.017 0.000 0.309 200 F C -1.101 174.693 175.800 -0.009 0.000 1.129 200 F CA -0.914 57.081 58.000 -0.008 0.000 0.948 200 F CB 0.911 39.904 39.000 -0.012 0.000 1.315 200 F HN 0.736 nan 8.300 nan 0.000 0.447 201 E N 0.418 120.776 120.200 0.264 0.000 2.299 201 E HA 0.801 5.160 4.350 0.016 0.000 0.265 201 E C -0.497 176.234 176.600 0.219 0.000 0.911 201 E CA -1.325 55.165 56.400 0.151 0.000 0.789 201 E CB 2.530 32.276 29.700 0.077 0.000 1.246 201 E HN 1.130 nan 8.360 nan 0.000 0.427 202 G N 0.685 109.575 108.800 0.150 0.000 2.342 202 G HA2 0.271 4.240 3.960 0.016 0.000 0.297 202 G HA3 0.271 4.240 3.960 0.016 0.000 0.297 202 G C -1.577 173.379 174.900 0.094 0.000 1.313 202 G CA -0.863 44.312 45.100 0.125 0.000 0.830 202 G HN 0.273 nan 8.290 nan 0.000 0.506 203 I N 1.500 122.115 120.570 0.075 0.000 2.371 203 I HA 0.478 4.658 4.170 0.016 0.000 0.290 203 I C 1.087 177.241 176.117 0.061 0.000 1.028 203 I CA -0.642 60.701 61.300 0.071 0.000 1.345 203 I CB 0.953 38.987 38.000 0.056 0.000 1.407 203 I HN 0.694 nan 8.210 nan 0.000 0.501 204 A N 6.956 129.820 122.820 0.074 0.000 2.457 204 A HA 0.212 4.541 4.320 0.016 0.000 0.298 204 A C 1.153 178.763 177.584 0.043 0.000 1.288 204 A CA -0.297 51.767 52.037 0.045 0.000 0.956 204 A CB -0.110 18.940 19.000 0.082 0.000 1.135 204 A HN 0.721 nan 8.150 nan 0.000 0.535 205 E N 1.145 121.354 120.200 0.016 0.000 2.086 205 E HA 0.030 4.390 4.350 0.016 0.000 0.190 205 E C 0.149 176.756 176.600 0.011 0.000 0.975 205 E CA 1.165 57.575 56.400 0.016 0.000 0.813 205 E CB 0.168 29.873 29.700 0.007 0.000 0.768 205 E HN 0.879 nan 8.360 nan 0.000 0.457 206 D N -1.561 118.835 120.400 -0.008 0.000 2.871 206 D HA 0.164 4.813 4.640 0.016 0.000 0.330 206 D C -1.569 174.715 176.300 -0.027 0.000 1.364 206 D CA -0.567 53.429 54.000 -0.006 0.000 0.759 206 D CB 0.382 41.184 40.800 0.003 0.000 1.325 206 D HN -0.036 nan 8.370 nan 0.000 0.452 207 I N -0.636 119.931 120.570 -0.005 0.000 2.530 207 I HA 0.684 4.864 4.170 0.016 0.000 0.297 207 I C -0.277 175.873 176.117 0.054 0.000 1.011 207 I CA -0.871 60.442 61.300 0.022 0.000 1.107 207 I CB 1.693 39.721 38.000 0.048 0.000 1.285 207 I HN 0.325 nan 8.210 nan 0.000 0.436 208 D N 3.276 123.739 120.400 0.104 0.000 2.478 208 D HA 0.046 4.696 4.640 0.016 0.000 0.274 208 D C 0.718 177.123 176.300 0.174 0.000 1.234 208 D CA -0.287 53.791 54.000 0.130 0.000 1.069 208 D CB 0.264 41.152 40.800 0.147 0.000 1.113 208 D HN 0.722 nan 8.370 nan 0.000 0.571 209 D N -1.140 119.380 120.400 0.201 0.000 2.384 209 D HA -0.164 4.485 4.640 0.016 0.000 0.222 209 D C 0.845 177.194 176.300 0.081 0.000 0.976 209 D CA 0.581 54.661 54.000 0.134 0.000 0.915 209 D CB -0.400 40.466 40.800 0.110 0.000 0.896 209 D HN 0.290 nan 8.370 nan 0.000 0.523 210 F N -0.318 119.709 119.950 0.129 0.000 2.682 210 F HA 0.374 4.910 4.527 0.016 0.000 0.308 210 F C 1.969 177.929 175.800 0.266 0.000 1.093 210 F CA 0.129 58.230 58.000 0.169 0.000 1.244 210 F CB 0.959 40.044 39.000 0.141 0.000 1.052 210 F HN 0.150 nan 8.300 nan 0.000 0.573 211 G N 1.033 110.096 108.800 0.440 0.000 2.141 211 G HA2 -0.285 3.684 3.960 0.016 0.000 0.242 211 G HA3 -0.285 3.684 3.960 0.016 0.000 0.242 211 G C 0.441 175.734 174.900 0.655 0.000 0.982 211 G CA -0.481 44.977 45.100 0.597 0.000 0.662 211 G HN 0.294 nan 8.290 nan 0.000 0.527 212 R N -0.532 120.230 120.500 0.436 0.000 2.490 212 R HA 0.493 4.843 4.340 0.016 0.000 0.280 212 R C 0.240 176.564 176.300 0.039 0.000 1.077 212 R CA -0.710 55.574 56.100 0.306 0.000 1.065 212 R CB 0.937 31.349 30.300 0.186 0.000 1.003 212 R HN 0.199 nan 8.270 nan 0.000 0.470 213 L N 4.327 125.319 121.223 -0.385 0.000 2.319 213 L HA 0.206 4.555 4.340 0.016 0.000 0.280 213 L C -0.584 176.105 176.870 -0.302 0.000 1.099 213 L CA 0.135 54.582 54.840 -0.655 0.000 0.828 213 L CB 0.640 41.814 42.059 -1.475 0.000 1.150 213 L HN 0.427 nan 8.230 nan 0.000 0.442 214 I N 6.795 127.263 120.570 -0.170 0.000 2.315 214 I HA 0.288 4.468 4.170 0.016 0.000 0.291 214 I C -0.111 175.970 176.117 -0.059 0.000 1.006 214 I CA -0.343 60.907 61.300 -0.082 0.000 1.265 214 I CB 0.859 38.835 38.000 -0.039 0.000 1.387 214 I HN 0.389 nan 8.210 nan 0.000 0.475 215 I N 6.418 126.973 120.570 -0.025 0.000 2.433 215 I HA 0.384 4.564 4.170 0.016 0.000 0.292 215 I C 0.326 176.447 176.117 0.008 0.000 1.001 215 I CA -0.719 60.599 61.300 0.029 0.000 1.119 215 I CB 1.845 39.947 38.000 0.170 0.000 1.289 215 I HN 0.525 nan 8.210 nan 0.000 0.438 216 R N 5.798 126.309 120.500 0.018 0.000 2.246 216 R HA 0.525 4.874 4.340 0.016 0.000 0.332 216 R C -1.146 175.162 176.300 0.014 0.000 0.974 216 R CA -0.689 55.411 56.100 0.001 0.000 0.837 216 R CB 0.810 31.113 30.300 0.006 0.000 1.145 216 R HN 0.374 nan 8.270 nan 0.000 0.467 217 L N 3.128 124.343 121.223 -0.014 0.000 2.466 217 L HA 0.069 4.419 4.340 0.016 0.000 0.257 217 L C 1.363 178.236 176.870 0.005 0.000 1.189 217 L CA 0.358 55.199 54.840 0.002 0.000 0.813 217 L CB 0.769 42.797 42.059 -0.051 0.000 1.118 217 L HN 0.644 nan 8.230 nan 0.000 0.471 218 D N -0.335 120.076 120.400 0.017 0.000 2.221 218 D HA -0.164 4.486 4.640 0.016 0.000 0.204 218 D C 1.934 178.235 176.300 0.002 0.000 0.982 218 D CA 1.645 55.653 54.000 0.013 0.000 0.857 218 D CB 0.030 40.842 40.800 0.019 0.000 0.934 218 D HN 0.702 nan 8.370 nan 0.000 0.475 219 S N -0.900 114.795 115.700 -0.008 0.000 2.481 219 S HA 0.121 4.601 4.470 0.016 0.000 0.231 219 S C 1.826 176.415 174.600 -0.018 0.000 0.996 219 S CA 1.115 59.307 58.200 -0.014 0.000 0.942 219 S CB 0.290 63.476 63.200 -0.023 0.000 0.768 219 S HN 0.359 nan 8.310 nan 0.000 0.520 220 G N 0.865 109.653 108.800 -0.020 0.000 2.218 220 G HA2 -0.259 3.711 3.960 0.016 0.000 0.216 220 G HA3 -0.259 3.711 3.960 0.016 0.000 0.216 220 G C -0.138 174.741 174.900 -0.035 0.000 0.994 220 G CA 0.074 45.162 45.100 -0.021 0.000 0.637 220 G HN 0.781 nan 8.290 nan 0.000 0.505 221 E N 0.705 120.874 120.200 -0.051 0.000 2.413 221 E HA 0.396 4.756 4.350 0.016 0.000 0.263 221 E C -0.143 176.404 176.600 -0.089 0.000 1.015 221 E CA -0.173 56.182 56.400 -0.076 0.000 0.916 221 E CB 0.755 30.393 29.700 -0.103 0.000 0.947 221 E HN 0.185 nan 8.360 nan 0.000 0.440 222 V N 5.541 125.402 119.914 -0.088 0.000 2.417 222 V HA 0.313 4.442 4.120 0.016 0.000 0.291 222 V C 0.020 176.040 176.094 -0.123 0.000 1.024 222 V CA -0.690 61.558 62.300 -0.086 0.000 0.861 222 V CB 1.513 33.303 31.823 -0.054 0.000 0.985 222 V HN 0.614 nan 8.190 nan 0.000 0.436 223 K N 3.875 124.185 120.400 -0.149 0.000 2.207 223 K HA 0.595 4.925 4.320 0.016 0.000 0.255 223 K C -0.833 175.721 176.600 -0.077 0.000 0.941 223 K CA -0.769 55.410 56.287 -0.180 0.000 0.825 223 K CB 2.545 34.796 32.500 -0.416 0.000 1.119 223 K HN 0.545 nan 8.250 nan 0.000 0.430 224 K N 1.926 122.295 120.400 -0.051 0.000 2.449 224 K HA 0.298 4.628 4.320 0.016 0.000 0.257 224 K C -0.542 176.062 176.600 0.007 0.000 0.989 224 K CA -0.675 55.595 56.287 -0.028 0.000 0.916 224 K CB 1.642 34.128 32.500 -0.023 0.000 1.136 224 K HN 0.187 nan 8.250 nan 0.000 0.439 225 V N 5.174 125.068 119.914 -0.033 0.000 2.432 225 V HA 0.262 4.392 4.120 0.016 0.000 0.271 225 V C 0.418 176.598 176.094 0.143 0.000 1.046 225 V CA -0.537 61.767 62.300 0.006 0.000 0.945 225 V CB 0.484 32.191 31.823 -0.194 0.000 0.992 225 V HN 0.635 nan 8.190 nan 0.000 0.471 226 I N 4.458 125.184 120.570 0.260 0.000 2.428 226 I HA 0.271 4.451 4.170 0.016 0.000 0.296 226 I C -0.085 176.322 176.117 0.483 0.000 0.985 226 I CA -0.774 60.742 61.300 0.360 0.000 1.260 226 I CB 1.062 39.185 38.000 0.206 0.000 1.389 226 I HN 0.603 nan 8.210 nan 0.000 0.484 227 Y N 5.341 125.861 120.300 0.366 0.000 2.717 227 Y HA 0.375 4.934 4.550 0.016 0.000 0.330 227 Y C 0.536 176.466 175.900 0.049 0.000 1.217 227 Y CA 0.974 59.131 58.100 0.094 0.000 1.506 227 Y CB 0.127 38.528 38.460 -0.099 0.000 1.268 227 Y HN 0.711 nan 8.280 nan 0.000 0.561 228 G N 4.164 112.578 108.800 -0.644 0.000 2.512 228 G HA2 -0.050 3.920 3.960 0.016 0.000 0.181 228 G HA3 -0.050 3.920 3.960 0.016 0.000 0.181 228 G C -1.376 173.303 174.900 -0.368 0.000 1.173 228 G CA -0.390 44.407 45.100 -0.505 0.000 0.988 228 G HN 0.504 nan 8.290 nan 0.000 0.485 229 D N 0.617 120.903 120.400 -0.190 0.000 2.671 229 D HA 0.439 5.089 4.640 0.016 0.000 0.228 229 D C -0.312 175.946 176.300 -0.069 0.000 1.102 229 D CA 0.360 54.285 54.000 -0.125 0.000 1.044 229 D CB 0.224 40.974 40.800 -0.083 0.000 1.113 229 D HN 0.591 nan 8.370 nan 0.000 0.480 230 V N 0.854 120.729 119.914 -0.065 0.000 2.932 230 V HA 0.607 4.736 4.120 0.016 0.000 0.307 230 V C -1.125 174.984 176.094 0.025 0.000 1.147 230 V CA -0.607 61.697 62.300 0.007 0.000 0.951 230 V CB 2.095 33.972 31.823 0.091 0.000 1.031 230 V HN 0.214 nan 8.190 nan 0.000 0.426 231 S N 5.009 120.720 115.700 0.017 0.000 2.600 231 S HA 0.812 5.292 4.470 0.016 0.000 0.300 231 S C -1.228 173.380 174.600 0.012 0.000 1.087 231 S CA -0.656 57.557 58.200 0.021 0.000 0.965 231 S CB 1.699 64.895 63.200 -0.007 0.000 1.089 231 S HN 1.017 nan 8.310 nan 0.000 0.496 232 L N 3.216 124.444 121.223 0.009 0.000 2.346 232 L HA 0.755 5.105 4.340 0.016 0.000 0.276 232 L C -1.064 175.699 176.870 -0.178 0.000 1.006 232 L CA -0.642 54.146 54.840 -0.086 0.000 0.817 232 L CB 1.167 43.204 42.059 -0.038 0.000 1.272 232 L HN 0.616 nan 8.230 nan 0.000 0.421 233 R N 4.296 124.667 120.500 -0.216 0.000 2.513 233 R HA 0.422 4.772 4.340 0.016 0.000 0.301 233 R C -1.372 174.819 176.300 -0.182 0.000 0.968 233 R CA -0.578 55.428 56.100 -0.156 0.000 0.872 233 R CB 1.674 31.938 30.300 -0.059 0.000 1.177 233 R HN 0.427 nan 8.270 nan 0.000 0.444 234 F N 2.428 122.428 119.950 0.083 0.000 2.399 234 F HA 0.347 4.886 4.527 0.020 0.000 0.342 234 F C 1.177 176.984 175.800 0.012 0.000 1.106 234 F CA -0.224 57.821 58.000 0.075 0.000 1.196 234 F CB 0.576 39.656 39.000 0.134 0.000 1.163 234 F HN 0.166 nan 8.300 nan 0.000 0.547 235 L N 0.000 121.345 121.223 0.203 0.000 2.949 235 L HA 0.000 4.350 4.340 0.016 0.000 0.249 235 L CA 0.000 54.894 54.840 0.089 0.000 0.813 235 L CB 0.000 42.100 42.059 0.068 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502