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 2xib_1_B DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.605 176.600 0.008 0.000 1.382 35 E CA 0.000 56.407 56.400 0.012 0.000 0.976 35 E CB 0.000 29.708 29.700 0.013 0.000 0.812 36 I N 2.338 122.913 120.570 0.009 0.000 2.533 36 I HA 0.216 4.390 4.170 0.007 0.000 0.284 36 I C -1.812 174.305 176.117 -0.000 0.000 1.109 36 I CA -1.668 59.636 61.300 0.006 0.000 1.412 36 I CB 0.171 38.178 38.000 0.011 0.000 1.396 36 I HN 0.370 nan 8.210 nan 0.000 0.543 37 P HA 0.470 nan 4.420 nan 0.000 0.281 37 P C -1.091 176.189 177.300 -0.033 0.000 1.249 37 P CA -0.314 62.773 63.100 -0.021 0.000 0.810 37 P CB 1.485 33.170 31.700 -0.025 0.000 1.008 38 L N 1.709 122.898 121.223 -0.055 0.000 2.513 38 L HA 0.336 4.680 4.340 0.007 0.000 0.261 38 L C 1.117 177.890 176.870 -0.162 0.000 0.945 38 L CA -0.594 54.197 54.840 -0.082 0.000 0.848 38 L CB 2.329 44.369 42.059 -0.032 0.000 1.334 38 L HN 0.198 nan 8.230 nan 0.000 0.407 39 K N 1.024 121.222 120.400 -0.337 0.000 2.262 39 K HA 0.087 4.411 4.320 0.007 0.000 0.200 39 K C 0.132 176.416 176.600 -0.527 0.000 1.049 39 K CA 1.152 57.108 56.287 -0.550 0.000 0.979 39 K CB 0.247 32.215 32.500 -0.885 0.000 0.773 39 K HN 0.415 nan 8.250 nan 0.000 0.474 40 Y N -0.312 120.004 120.300 0.025 0.000 2.696 40 Y HA 0.340 4.894 4.550 0.007 0.000 0.260 40 Y C 0.953 176.844 175.900 -0.015 0.000 1.165 40 Y CA -1.055 57.054 58.100 0.014 0.000 1.189 40 Y CB 0.095 38.585 38.460 0.050 0.000 1.180 40 Y HN -0.068 nan 8.280 nan 0.000 0.538 41 G N 0.531 109.365 108.800 0.056 0.000 2.504 41 G HA2 0.485 4.449 3.960 0.007 0.000 0.257 41 G HA3 0.485 4.449 3.960 0.007 0.000 0.257 41 G C -0.027 174.871 174.900 -0.002 0.000 1.451 41 G CA -0.324 44.791 45.100 0.024 0.000 1.059 41 G HN 0.369 nan 8.290 nan 0.000 0.550 42 A N -1.220 121.591 122.820 -0.015 0.000 2.561 42 A HA 0.428 4.752 4.320 0.007 0.000 0.234 42 A C 1.413 178.979 177.584 -0.030 0.000 1.055 42 A CA 0.900 52.916 52.037 -0.036 0.000 0.756 42 A CB -0.114 18.870 19.000 -0.025 0.000 0.986 42 A HN 0.713 nan 8.150 nan 0.000 0.505 43 T N 2.460 116.986 114.554 -0.046 0.000 3.053 43 T HA 0.021 4.375 4.350 0.007 0.000 0.223 43 T C 1.103 175.789 174.700 -0.023 0.000 1.015 43 T CA 1.135 63.211 62.100 -0.041 0.000 1.655 43 T CB -0.536 68.293 68.868 -0.066 0.000 1.279 43 T HN 0.730 nan 8.240 nan 0.000 0.431 44 N N 0.032 118.720 118.700 -0.019 0.000 2.443 44 N HA 0.179 4.924 4.740 0.007 0.000 0.294 44 N C 1.307 176.828 175.510 0.018 0.000 1.289 44 N CA -0.410 52.641 53.050 0.000 0.000 0.966 44 N CB 0.896 39.385 38.487 0.003 0.000 1.122 44 N HN 0.420 nan 8.380 nan 0.000 0.569 45 E N -1.049 119.172 120.200 0.034 0.000 2.022 45 E HA 0.078 4.432 4.350 0.007 0.000 0.190 45 E C 0.570 177.221 176.600 0.084 0.000 0.973 45 E CA 0.786 57.218 56.400 0.054 0.000 0.816 45 E CB -0.008 29.723 29.700 0.052 0.000 0.781 45 E HN 0.602 nan 8.360 nan 0.000 0.456 46 G N 0.127 108.983 108.800 0.094 0.000 3.302 46 G HA2 0.327 4.291 3.960 0.007 0.000 0.170 46 G HA3 0.327 4.291 3.960 0.007 0.000 0.170 46 G C -0.901 174.079 174.900 0.134 0.000 1.119 46 G CA -0.579 44.603 45.100 0.137 0.000 0.826 46 G HN 0.018 nan 8.290 nan 0.000 0.646 47 K N 1.087 121.573 120.400 0.143 0.000 2.298 47 K HA 0.314 4.638 4.320 0.007 0.000 0.280 47 K C 0.040 176.691 176.600 0.085 0.000 1.032 47 K CA -0.056 56.312 56.287 0.134 0.000 0.958 47 K CB 1.190 33.777 32.500 0.145 0.000 0.978 47 K HN 0.216 nan 8.250 nan 0.000 0.472 48 R N 1.950 122.487 120.500 0.061 0.000 2.537 48 R HA -0.018 4.326 4.340 0.007 0.000 0.280 48 R C 0.394 176.717 176.300 0.039 0.000 1.058 48 R CA 0.251 56.371 56.100 0.033 0.000 1.057 48 R CB 0.476 30.777 30.300 0.002 0.000 0.973 48 R HN 0.490 nan 8.270 nan 0.000 0.438 49 Q N 1.772 121.592 119.800 0.035 0.000 2.106 49 Q HA 0.065 4.409 4.340 0.007 0.000 0.273 49 Q C -0.989 175.027 176.000 0.028 0.000 0.853 49 Q CA -0.134 55.692 55.803 0.038 0.000 1.118 49 Q CB 0.695 29.460 28.738 0.045 0.000 1.240 49 Q HN 0.718 nan 8.270 nan 0.000 0.445 50 D N -1.220 119.191 120.400 0.019 0.000 2.362 50 D HA 0.109 4.753 4.640 0.007 0.000 0.242 50 D C -1.712 174.598 176.300 0.016 0.000 1.132 50 D CA -1.385 52.623 54.000 0.013 0.000 0.907 50 D CB 0.974 41.776 40.800 0.004 0.000 1.195 50 D HN -0.217 nan 8.370 nan 0.000 0.429 51 P HA -0.156 nan 4.420 nan 0.000 0.219 51 P C 1.047 178.359 177.300 0.021 0.000 1.146 51 P CA 1.662 64.773 63.100 0.019 0.000 0.808 51 P CB 0.012 31.721 31.700 0.015 0.000 0.779 52 A N -1.148 121.680 122.820 0.014 0.000 1.897 52 A HA -0.153 4.171 4.320 0.007 0.000 0.215 52 A C 2.200 179.802 177.584 0.030 0.000 1.181 52 A CA 1.688 53.735 52.037 0.016 0.000 0.620 52 A CB -1.290 17.711 19.000 0.001 0.000 0.821 52 A HN 0.096 nan 8.150 nan 0.000 0.443 53 M N -0.142 119.462 119.600 0.006 0.000 2.229 53 M HA -0.134 4.350 4.480 0.007 0.000 0.264 53 M C 2.089 178.432 176.300 0.071 0.000 1.063 53 M CA 1.536 56.834 55.300 -0.005 0.000 1.114 53 M CB -0.421 32.151 32.600 -0.048 0.000 1.387 53 M HN 0.517 nan 8.290 nan 0.000 0.420 54 Q N -0.827 119.008 119.800 0.058 0.000 2.119 54 Q HA -0.220 4.124 4.340 0.007 0.000 0.201 54 Q C 1.999 178.040 176.000 0.067 0.000 0.972 54 Q CA 1.454 57.297 55.803 0.066 0.000 0.847 54 Q CB -0.209 28.558 28.738 0.050 0.000 0.903 54 Q HN 0.341 nan 8.270 nan 0.000 0.433 55 K N 0.946 121.381 120.400 0.058 0.000 2.062 55 K HA -0.140 4.184 4.320 0.007 0.000 0.205 55 K C 1.587 178.200 176.600 0.023 0.000 1.051 55 K CA 1.025 57.332 56.287 0.033 0.000 0.941 55 K CB -0.486 32.026 32.500 0.021 0.000 0.719 55 K HN 0.177 nan 8.250 nan 0.000 0.440 56 F N 1.093 120.969 119.950 -0.123 0.000 2.095 56 F HA -0.210 4.321 4.527 0.007 0.000 0.298 56 F C 2.331 177.996 175.800 -0.225 0.000 1.104 56 F CA 1.837 59.705 58.000 -0.220 0.000 1.232 56 F CB -0.138 38.726 39.000 -0.226 0.000 0.987 56 F HN 0.014 nan 8.300 nan 0.000 0.475 57 R N 0.395 121.044 120.500 0.248 0.000 2.070 57 R HA -0.167 4.177 4.340 0.007 0.000 0.233 57 R C 1.860 178.170 176.300 0.017 0.000 1.137 57 R CA 2.101 58.281 56.100 0.134 0.000 0.945 57 R CB -0.519 29.869 30.300 0.147 0.000 0.845 57 R HN 0.264 nan 8.270 nan 0.000 0.430 58 D N 0.263 120.684 120.400 0.035 0.000 2.264 58 D HA -0.109 4.536 4.640 0.007 0.000 0.208 58 D C 1.429 177.770 176.300 0.069 0.000 0.966 58 D CA 0.603 54.636 54.000 0.055 0.000 0.864 58 D CB -0.367 40.467 40.800 0.056 0.000 0.933 58 D HN 0.228 nan 8.370 nan 0.000 0.499 59 N N 0.911 119.609 118.700 -0.005 0.000 2.094 59 N HA -0.175 4.569 4.740 0.007 0.000 0.191 59 N C 1.179 176.788 175.510 0.164 0.000 1.023 59 N CA 0.822 53.891 53.050 0.031 0.000 0.857 59 N CB 0.072 38.466 38.487 -0.155 0.000 1.013 59 N HN 0.054 nan 8.380 nan 0.000 0.426 60 R N -1.361 119.171 120.500 0.053 0.000 1.760 60 R HA -0.236 4.108 4.340 0.007 0.000 0.091 60 R C 0.339 176.708 176.300 0.115 0.000 0.933 60 R CA 1.333 57.464 56.100 0.052 0.000 1.912 60 R CB -1.759 28.564 30.300 0.037 0.000 0.561 60 R HN 0.392 nan 8.270 nan 0.000 0.695 61 L N 1.011 122.335 121.223 0.167 0.000 2.298 61 L HA 0.695 5.039 4.340 0.007 0.000 0.284 61 L C 0.306 177.100 176.870 -0.126 0.000 1.013 61 L CA 0.352 55.216 54.840 0.041 0.000 0.824 61 L CB 1.597 43.687 42.059 0.050 0.000 1.221 61 L HN 0.361 nan 8.230 nan 0.000 0.418 62 G N 3.131 111.591 108.800 -0.567 0.000 2.685 62 G HA2 0.830 4.795 3.960 0.007 0.000 0.298 62 G HA3 0.830 4.795 3.960 0.007 0.000 0.298 62 G C -1.655 172.919 174.900 -0.543 0.000 1.277 62 G CA -0.382 44.035 45.100 -1.138 0.000 0.986 62 G HN 0.927 nan 8.290 nan 0.000 0.487 63 A N -0.548 122.001 122.820 -0.452 0.000 2.337 63 A HA 0.807 5.131 4.320 0.007 0.000 0.331 63 A C -1.465 176.087 177.584 -0.053 0.000 1.137 63 A CA -0.664 51.335 52.037 -0.063 0.000 0.807 63 A CB 1.143 20.145 19.000 0.004 0.000 1.250 63 A HN 0.581 nan 8.150 nan 0.000 0.468 64 F N 1.458 121.519 119.950 0.186 0.000 2.443 64 F HA 0.545 5.076 4.527 0.007 0.000 0.335 64 F C -0.316 175.715 175.800 0.386 0.000 1.104 64 F CA -0.758 57.383 58.000 0.235 0.000 1.013 64 F CB 1.443 40.653 39.000 0.350 0.000 1.136 64 F HN 0.267 nan 8.300 nan 0.000 0.470 65 I N 4.751 125.727 120.570 0.677 0.000 2.382 65 I HA 0.163 4.338 4.170 0.007 0.000 0.285 65 I C -0.886 175.533 176.117 0.503 0.000 1.007 65 I CA -0.643 61.010 61.300 0.588 0.000 1.142 65 I CB 1.036 39.363 38.000 0.546 0.000 1.289 65 I HN 0.529 nan 8.210 nan 0.000 0.453 66 H N 5.625 124.964 119.070 0.448 0.000 2.724 66 H HA 0.288 4.849 4.556 0.007 0.000 0.278 66 H C -1.119 174.600 175.328 0.651 0.000 1.159 66 H CA 0.020 56.298 56.048 0.384 0.000 1.254 66 H CB 0.615 30.509 29.762 0.221 0.000 1.412 66 H HN 0.491 nan 8.280 nan 0.000 0.488 67 W N 3.371 124.931 121.300 0.434 0.000 2.781 67 W HA 0.605 5.269 4.660 0.007 0.000 0.333 67 W C -0.417 176.169 176.519 0.112 0.000 1.047 67 W CA -0.721 56.842 57.345 0.363 0.000 1.236 67 W CB 1.649 31.357 29.460 0.413 0.000 1.394 67 W HN 0.654 nan 8.180 nan 0.000 0.466 68 G N 2.889 111.443 108.800 -0.410 0.000 2.554 68 G HA2 0.228 4.193 3.960 0.007 0.000 0.306 68 G HA3 0.228 4.193 3.960 0.007 0.000 0.306 68 G C -0.229 174.154 174.900 -0.863 0.000 1.320 68 G CA -0.758 43.844 45.100 -0.830 0.000 0.800 68 G HN 0.417 nan 8.290 nan 0.000 0.481 69 L N -0.015 120.764 121.223 -0.740 0.000 2.191 69 L HA -0.075 4.269 4.340 0.007 0.000 0.212 69 L C 2.746 179.482 176.870 -0.223 0.000 1.103 69 L CA 1.477 55.995 54.840 -0.536 0.000 0.769 69 L CB -0.679 40.973 42.059 -0.678 0.000 0.908 69 L HN 0.712 nan 8.230 nan 0.000 0.438 70 Y N -0.608 119.858 120.300 0.276 0.000 2.298 70 Y HA -0.174 4.380 4.550 0.007 0.000 0.287 70 Y C 2.464 178.579 175.900 0.358 0.000 1.164 70 Y CA 0.569 58.946 58.100 0.461 0.000 1.229 70 Y CB -1.402 37.361 38.460 0.505 0.000 0.977 70 Y HN 0.064 nan 8.280 nan 0.000 0.538 71 A N 0.958 123.997 122.820 0.366 0.000 2.015 71 A HA -0.060 4.265 4.320 0.007 0.000 0.219 71 A C 2.169 179.914 177.584 0.270 0.000 1.163 71 A CA 1.569 53.870 52.037 0.440 0.000 0.646 71 A CB -1.032 18.228 19.000 0.434 0.000 0.806 71 A HN 0.569 nan 8.150 nan 0.000 0.448 72 I N 0.463 121.113 120.570 0.132 0.000 2.110 72 I HA -0.139 4.035 4.170 0.007 0.000 0.236 72 I C -0.180 176.009 176.117 0.119 0.000 1.068 72 I CA 1.493 62.824 61.300 0.051 0.000 1.333 72 I CB -1.048 36.925 38.000 -0.045 0.000 1.054 72 I HN 0.238 nan 8.210 nan 0.000 0.402 73 P HA -0.049 nan 4.420 nan 0.000 0.221 73 P C 1.032 178.497 177.300 0.274 0.000 1.150 73 P CA 1.531 64.777 63.100 0.244 0.000 0.800 73 P CB -0.138 31.821 31.700 0.432 0.000 0.787 74 G N -0.226 108.777 108.800 0.339 0.000 2.273 74 G HA2 -0.082 3.883 3.960 0.007 0.000 0.280 74 G HA3 -0.082 3.883 3.960 0.007 0.000 0.280 74 G C 0.829 175.724 174.900 -0.009 0.000 1.047 74 G CA 0.434 45.724 45.100 0.315 0.000 0.869 74 G HN 0.718 nan 8.290 nan 0.000 0.502 75 G N -1.340 107.521 108.800 0.102 0.000 2.141 75 G HA2 -0.091 3.874 3.960 0.007 0.000 0.242 75 G HA3 -0.091 3.874 3.960 0.007 0.000 0.242 75 G C -0.056 174.950 174.900 0.177 0.000 0.982 75 G CA 1.102 46.180 45.100 -0.037 0.000 0.662 75 G HN 1.694 nan 8.290 nan 0.000 0.527 76 E N -0.445 119.931 120.200 0.293 0.000 2.246 76 E HA 0.483 4.837 4.350 0.007 0.000 0.266 76 E C -1.072 175.826 176.600 0.495 0.000 0.880 76 E CA -1.285 55.332 56.400 0.360 0.000 0.762 76 E CB 1.017 30.832 29.700 0.192 0.000 1.180 76 E HN 0.259 nan 8.360 nan 0.000 0.416 77 W N 6.131 127.645 121.300 0.358 0.000 2.424 77 W HA 0.281 4.945 4.660 0.007 0.000 0.318 77 W C -0.613 176.050 176.519 0.240 0.000 1.016 77 W CA -0.547 56.980 57.345 0.303 0.000 1.268 77 W CB 0.717 30.386 29.460 0.347 0.000 1.297 77 W HN 0.806 nan 8.180 nan 0.000 0.428 78 N N 3.308 121.822 118.700 -0.309 0.000 2.756 78 N HA -0.186 4.558 4.740 0.007 0.000 0.248 78 N C 0.692 176.181 175.510 -0.034 0.000 1.062 78 N CA 1.924 54.840 53.050 -0.222 0.000 0.696 78 N CB -1.216 37.174 38.487 -0.162 0.000 0.946 78 N HN 0.885 nan 8.380 nan 0.000 0.548 79 G N -0.857 107.936 108.800 -0.012 0.000 2.166 79 G HA2 -0.386 3.578 3.960 0.007 0.000 0.260 79 G HA3 -0.386 3.578 3.960 0.007 0.000 0.260 79 G C 0.074 174.997 174.900 0.038 0.000 0.986 79 G CA 0.889 45.999 45.100 0.017 0.000 0.683 79 G HN 0.664 nan 8.290 nan 0.000 0.527 80 K N 0.470 120.918 120.400 0.081 0.000 2.394 80 K HA 0.576 4.900 4.320 0.007 0.000 0.260 80 K C 0.107 176.712 176.600 0.009 0.000 0.967 80 K CA -0.776 55.503 56.287 -0.013 0.000 0.855 80 K CB 1.485 33.925 32.500 -0.100 0.000 1.101 80 K HN -0.002 nan 8.250 nan 0.000 0.433 81 V N 5.621 125.527 119.914 -0.014 0.000 2.455 81 V HA 0.160 4.284 4.120 0.007 0.000 0.273 81 V C -0.578 175.525 176.094 0.014 0.000 1.045 81 V CA -0.299 62.059 62.300 0.097 0.000 0.976 81 V CB -0.018 31.879 31.823 0.123 0.000 0.993 81 V HN 0.603 nan 8.190 nan 0.000 0.475 82 Y N 2.426 122.862 120.300 0.228 0.000 2.361 82 Y HA 0.507 5.061 4.550 0.007 0.000 0.332 82 Y C 1.391 177.436 175.900 0.240 0.000 1.101 82 Y CA -0.081 58.133 58.100 0.190 0.000 1.137 82 Y CB 1.695 40.298 38.460 0.238 0.000 1.207 82 Y HN 0.654 nan 8.280 nan 0.000 0.463 83 G N 1.621 110.521 108.800 0.166 0.000 2.603 83 G HA2 0.086 4.050 3.960 0.007 0.000 0.214 83 G HA3 0.086 4.050 3.960 0.007 0.000 0.214 83 G C 0.848 175.713 174.900 -0.058 0.000 1.140 83 G CA 0.317 45.438 45.100 0.035 0.000 0.800 83 G HN 0.895 nan 8.290 nan 0.000 0.533 84 G N 0.160 108.818 108.800 -0.238 0.000 2.732 84 G HA2 0.443 4.408 3.960 0.007 0.000 0.244 84 G HA3 0.443 4.408 3.960 0.007 0.000 0.244 84 G C 0.539 175.587 174.900 0.246 0.000 1.226 84 G CA 0.180 45.038 45.100 -0.403 0.000 0.860 84 G HN 0.640 nan 8.290 nan 0.000 0.583 85 A N 0.084 123.186 122.820 0.471 0.000 2.567 85 A HA 0.453 4.777 4.320 0.007 0.000 0.240 85 A C 1.792 179.822 177.584 0.744 0.000 1.053 85 A CA 0.768 53.144 52.037 0.565 0.000 0.755 85 A CB 0.071 19.415 19.000 0.572 0.000 0.978 85 A HN 1.761 nan 8.150 nan 0.000 0.507 86 A N 2.195 125.353 122.820 0.563 0.000 1.972 86 A HA -0.115 4.209 4.320 0.007 0.000 0.219 86 A C 1.907 179.695 177.584 0.340 0.000 1.169 86 A CA 1.624 53.957 52.037 0.494 0.000 0.635 86 A CB -0.334 18.919 19.000 0.420 0.000 0.810 86 A HN 0.963 nan 8.150 nan 0.000 0.446 87 E N -1.070 119.183 120.200 0.088 0.000 2.338 87 E HA -0.204 4.150 4.350 0.007 0.000 0.197 87 E C 0.767 177.321 176.600 -0.077 0.000 1.007 87 E CA 0.719 56.876 56.400 -0.405 0.000 0.849 87 E CB -0.491 28.512 29.700 -1.163 0.000 0.774 87 E HN 0.790 nan 8.360 nan 0.000 0.506 88 W N 0.835 122.130 121.300 -0.009 0.000 3.325 88 W HA 0.263 4.927 4.660 0.007 0.000 0.370 88 W C 1.459 177.403 176.519 -0.959 0.000 1.169 88 W CA -0.569 56.574 57.345 -0.337 0.000 1.874 88 W CB 0.032 29.204 29.460 -0.480 0.000 1.076 88 W HN 0.079 nan 8.180 nan 0.000 0.684 89 L N 1.491 122.528 121.223 -0.309 0.000 2.046 89 L HA -0.152 4.193 4.340 0.007 0.000 0.208 89 L C 2.565 179.007 176.870 -0.713 0.000 1.077 89 L CA 1.950 56.621 54.840 -0.282 0.000 0.747 89 L CB -0.761 41.421 42.059 0.205 0.000 0.896 89 L HN 0.036 nan 8.230 nan 0.000 0.432 90 K N -1.222 118.439 120.400 -1.231 0.000 2.077 90 K HA -0.272 4.052 4.320 0.007 0.000 0.213 90 K C 2.310 178.344 176.600 -0.943 0.000 1.051 90 K CA 2.029 57.517 56.287 -1.333 0.000 0.929 90 K CB -0.412 31.098 32.500 -1.649 0.000 0.715 90 K HN 0.413 nan 8.250 nan 0.000 0.451 91 S N -0.455 114.648 115.700 -0.995 0.000 2.371 91 S HA -0.098 4.376 4.470 0.007 0.000 0.224 91 S C 1.673 176.008 174.600 -0.441 0.000 1.029 91 S CA 1.098 58.839 58.200 -0.766 0.000 0.978 91 S CB -0.378 62.377 63.200 -0.743 0.000 0.833 91 S HN 0.563 nan 8.310 nan 0.000 0.466 92 W N 1.327 122.458 121.300 -0.281 0.000 2.354 92 W HA 0.047 4.711 4.660 0.007 0.000 0.315 92 W C 2.670 178.872 176.519 -0.529 0.000 1.206 92 W CA 0.364 57.498 57.345 -0.352 0.000 1.290 92 W CB -0.468 28.726 29.460 -0.443 0.000 1.152 92 W HN 0.326 nan 8.180 nan 0.000 0.489 93 A N 0.062 122.573 122.820 -0.515 0.000 2.238 93 A HA 0.038 4.362 4.320 0.007 0.000 0.208 93 A C 0.821 178.274 177.584 -0.218 0.000 1.177 93 A CA 0.437 52.252 52.037 -0.370 0.000 0.804 93 A CB -0.404 18.378 19.000 -0.363 0.000 0.823 93 A HN 0.137 nan 8.150 nan 0.000 0.482 94 K N -0.731 119.500 120.400 -0.282 0.000 3.257 94 K HA -0.126 4.199 4.320 0.007 0.000 0.270 94 K C -0.442 176.013 176.600 -0.241 0.000 0.984 94 K CA 0.688 56.830 56.287 -0.241 0.000 0.739 94 K CB -2.833 29.602 32.500 -0.108 0.000 1.351 94 K HN 0.287 nan 8.250 nan 0.000 0.463 95 V N 1.445 121.129 119.914 -0.384 0.000 2.498 95 V HA 0.201 4.325 4.120 0.007 0.000 0.279 95 V C -1.543 174.426 176.094 -0.208 0.000 1.048 95 V CA -1.485 60.634 62.300 -0.302 0.000 0.967 95 V CB 1.128 32.658 31.823 -0.489 0.000 0.988 95 V HN 0.153 nan 8.190 nan 0.000 0.473 96 P HA 0.222 nan 4.420 nan 0.000 0.274 96 P C 0.682 177.968 177.300 -0.023 0.000 1.231 96 P CA -0.177 62.883 63.100 -0.066 0.000 0.790 96 P CB 0.826 32.519 31.700 -0.012 0.000 0.951 97 A N 2.334 125.130 122.820 -0.040 0.000 1.915 97 A HA -0.284 4.040 4.320 0.007 0.000 0.220 97 A C 1.806 179.401 177.584 0.019 0.000 1.198 97 A CA 2.223 54.255 52.037 -0.009 0.000 0.647 97 A CB -1.464 17.518 19.000 -0.031 0.000 0.825 97 A HN 0.542 nan 8.150 nan 0.000 0.456 98 D N -0.862 119.557 120.400 0.031 0.000 2.123 98 D HA -0.141 4.503 4.640 0.007 0.000 0.196 98 D C 1.981 178.327 176.300 0.076 0.000 0.992 98 D CA 1.351 55.385 54.000 0.058 0.000 0.833 98 D CB -0.240 40.601 40.800 0.068 0.000 0.954 98 D HN 0.509 nan 8.370 nan 0.000 0.455 99 E N 0.119 120.379 120.200 0.099 0.000 2.046 99 E HA -0.107 4.247 4.350 0.007 0.000 0.190 99 E C 2.021 178.715 176.600 0.157 0.000 0.982 99 E CA 0.277 56.764 56.400 0.145 0.000 0.800 99 E CB -0.337 29.482 29.700 0.198 0.000 0.756 99 E HN 0.429 nan 8.360 nan 0.000 0.449 100 W N 1.439 122.703 121.300 -0.060 0.000 2.318 100 W HA -0.238 4.426 4.660 0.007 0.000 0.313 100 W C 1.824 178.301 176.519 -0.070 0.000 1.221 100 W CA 1.193 58.473 57.345 -0.109 0.000 1.266 100 W CB -0.382 28.961 29.460 -0.195 0.000 1.150 100 W HN 0.046 nan 8.180 nan 0.000 0.496 101 L N 0.918 122.124 121.223 -0.028 0.000 2.275 101 L HA -0.189 4.156 4.340 0.007 0.000 0.215 101 L C 2.440 179.237 176.870 -0.121 0.000 1.119 101 L CA 1.143 55.893 54.840 -0.149 0.000 0.790 101 L CB -0.704 41.200 42.059 -0.259 0.000 0.919 101 L HN -0.127 nan 8.230 nan 0.000 0.443 102 K N 0.206 120.572 120.400 -0.057 0.000 2.281 102 K HA -0.163 4.162 4.320 0.007 0.000 0.203 102 K C 1.993 178.529 176.600 -0.107 0.000 1.046 102 K CA 1.006 57.271 56.287 -0.036 0.000 0.938 102 K CB -0.277 32.231 32.500 0.014 0.000 0.737 102 K HN 0.335 nan 8.250 nan 0.000 0.458 103 L N 0.614 121.704 121.223 -0.222 0.000 2.137 103 L HA -0.255 4.090 4.340 0.007 0.000 0.213 103 L C 2.404 179.122 176.870 -0.253 0.000 1.085 103 L CA 1.190 55.861 54.840 -0.282 0.000 0.760 103 L CB -0.532 41.217 42.059 -0.517 0.000 0.893 103 L HN 0.291 nan 8.230 nan 0.000 0.434 104 M N -0.461 118.954 119.600 -0.309 0.000 2.153 104 M HA -0.312 4.173 4.480 0.007 0.000 0.253 104 M C 1.502 177.765 176.300 -0.061 0.000 1.081 104 M CA 1.741 56.889 55.300 -0.252 0.000 1.076 104 M CB -0.569 31.945 32.600 -0.144 0.000 1.350 104 M HN 0.248 nan 8.290 nan 0.000 0.401 105 D N -0.206 120.166 120.400 -0.047 0.000 2.350 105 D HA -0.103 4.541 4.640 0.007 0.000 0.216 105 D C 1.454 177.752 176.300 -0.003 0.000 0.968 105 D CA 0.993 54.989 54.000 -0.007 0.000 0.894 105 D CB -0.125 40.669 40.800 -0.011 0.000 0.909 105 D HN 0.574 nan 8.370 nan 0.000 0.520 106 Q N -0.917 118.869 119.800 -0.023 0.000 2.282 106 Q HA 0.031 4.375 4.340 0.007 0.000 0.206 106 Q C 0.325 176.308 176.000 -0.029 0.000 0.878 106 Q CA -0.353 55.429 55.803 -0.036 0.000 0.944 106 Q CB 0.730 29.427 28.738 -0.068 0.000 1.100 106 Q HN 0.312 nan 8.270 nan 0.000 0.509 107 W N 2.286 123.470 121.300 -0.194 0.000 2.481 107 W HA 0.242 4.906 4.660 0.007 0.000 0.320 107 W C -0.684 175.752 176.519 -0.139 0.000 1.209 107 W CA 0.183 57.381 57.345 -0.244 0.000 1.400 107 W CB 0.328 29.593 29.460 -0.324 0.000 1.361 107 W HN 0.033 nan 8.180 nan 0.000 0.456 108 N N 7.428 125.825 118.700 -0.505 0.000 2.785 108 N HA 0.153 4.898 4.740 0.007 0.000 0.224 108 N C -2.824 172.390 175.510 -0.493 0.000 1.448 108 N CA -1.029 51.829 53.050 -0.321 0.000 0.748 108 N CB 0.890 39.337 38.487 -0.065 0.000 1.385 108 N HN 0.036 nan 8.380 nan 0.000 0.538 109 P HA 0.095 nan 4.420 nan 0.000 0.256 109 P C 0.814 177.888 177.300 -0.375 0.000 1.688 109 P CA -0.051 62.661 63.100 -0.646 0.000 1.162 109 P CB 0.611 31.887 31.700 -0.707 0.000 1.870 110 T N 1.605 116.080 114.554 -0.133 0.000 2.962 110 T HA -0.072 4.282 4.350 0.007 0.000 0.270 110 T C 1.240 175.994 174.700 0.091 0.000 1.088 110 T CA 1.256 63.391 62.100 0.059 0.000 1.127 110 T CB -0.273 68.619 68.868 0.040 0.000 0.883 110 T HN 0.254 nan 8.240 nan 0.000 0.493 111 K N -0.061 120.371 120.400 0.054 0.000 2.404 111 K HA 0.178 4.502 4.320 0.007 0.000 0.194 111 K C 0.239 176.916 176.600 0.129 0.000 1.023 111 K CA -0.475 55.858 56.287 0.077 0.000 1.094 111 K CB 0.046 32.574 32.500 0.048 0.000 0.841 111 K HN 0.374 nan 8.250 nan 0.000 0.523 112 F N 3.127 123.061 119.950 -0.027 0.000 2.608 112 F HA -0.053 4.478 4.527 0.007 0.000 0.380 112 F C -0.022 175.742 175.800 -0.061 0.000 1.083 112 F CA 0.045 57.990 58.000 -0.091 0.000 1.266 112 F CB 0.397 39.283 39.000 -0.189 0.000 1.076 112 F HN -0.043 nan 8.300 nan 0.000 0.574 113 D N 4.883 124.745 120.400 -0.897 0.000 2.470 113 D HA 0.312 4.956 4.640 0.007 0.000 0.233 113 D C 0.220 175.927 176.300 -0.988 0.000 1.372 113 D CA 0.043 53.603 54.000 -0.733 0.000 0.994 113 D CB 1.482 42.137 40.800 -0.242 0.000 1.377 113 D HN 0.646 nan 8.370 nan 0.000 0.586 114 A N 4.220 126.333 122.820 -1.178 0.000 1.972 114 A HA -0.147 4.177 4.320 0.007 0.000 0.219 114 A C 1.881 179.232 177.584 -0.388 0.000 1.169 114 A CA 1.253 52.783 52.037 -0.846 0.000 0.635 114 A CB -0.152 18.540 19.000 -0.512 0.000 0.810 114 A HN 0.580 nan 8.150 nan 0.000 0.446 115 K N -0.187 120.049 120.400 -0.274 0.000 2.097 115 K HA -0.134 4.190 4.320 0.007 0.000 0.206 115 K C 2.014 178.566 176.600 -0.082 0.000 1.049 115 K CA 1.633 57.833 56.287 -0.145 0.000 0.933 115 K CB -0.110 32.327 32.500 -0.104 0.000 0.717 115 K HN 0.445 nan 8.250 nan 0.000 0.442 116 K N -0.583 119.784 120.400 -0.055 0.000 2.076 116 K HA -0.111 4.214 4.320 0.007 0.000 0.204 116 K C 1.861 178.539 176.600 0.129 0.000 1.051 116 K CA 1.104 57.414 56.287 0.037 0.000 0.949 116 K CB -0.074 32.466 32.500 0.067 0.000 0.726 116 K HN 0.148 nan 8.250 nan 0.000 0.443 117 W N 1.162 122.369 121.300 -0.154 0.000 2.321 117 W HA -0.174 4.491 4.660 0.007 0.000 0.306 117 W C 2.402 178.862 176.519 -0.098 0.000 1.217 117 W CA 1.343 58.642 57.345 -0.076 0.000 1.257 117 W CB -0.895 28.539 29.460 -0.044 0.000 1.145 117 W HN 0.145 nan 8.180 nan 0.000 0.509 118 A N -0.185 122.650 122.820 0.025 0.000 1.897 118 A HA -0.153 4.171 4.320 0.007 0.000 0.215 118 A C 2.015 179.638 177.584 0.063 0.000 1.181 118 A CA 1.605 53.669 52.037 0.044 0.000 0.620 118 A CB -0.564 18.383 19.000 -0.089 0.000 0.821 118 A HN 0.269 nan 8.150 nan 0.000 0.443 119 K N -0.946 119.459 120.400 0.009 0.000 2.026 119 K HA -0.135 4.189 4.320 0.007 0.000 0.208 119 K C 2.164 178.742 176.600 -0.037 0.000 1.048 119 K CA 1.667 57.947 56.287 -0.010 0.000 0.929 119 K CB -0.299 32.190 32.500 -0.019 0.000 0.713 119 K HN 0.591 nan 8.250 nan 0.000 0.439 120 M N 0.711 120.265 119.600 -0.077 0.000 2.080 120 M HA -0.232 4.252 4.480 0.007 0.000 0.260 120 M C 2.161 178.354 176.300 -0.179 0.000 1.068 120 M CA 1.964 57.157 55.300 -0.178 0.000 1.109 120 M CB -0.144 32.242 32.600 -0.358 0.000 1.342 120 M HN 0.199 nan 8.290 nan 0.000 0.405 121 A N 0.497 123.245 122.820 -0.121 0.000 1.877 121 A HA -0.244 4.080 4.320 0.007 0.000 0.216 121 A C 2.109 179.669 177.584 -0.040 0.000 1.186 121 A CA 2.172 54.154 52.037 -0.092 0.000 0.620 121 A CB -0.842 18.173 19.000 0.025 0.000 0.822 121 A HN 0.655 nan 8.150 nan 0.000 0.443 122 K N -0.003 120.397 120.400 0.000 0.000 2.074 122 K HA -0.228 4.096 4.320 0.007 0.000 0.209 122 K C 1.805 178.399 176.600 -0.009 0.000 1.048 122 K CA 1.949 58.235 56.287 -0.002 0.000 0.926 122 K CB -0.237 32.266 32.500 0.004 0.000 0.713 122 K HN 0.618 nan 8.250 nan 0.000 0.444 123 E N 0.197 120.383 120.200 -0.023 0.000 2.150 123 E HA -0.180 4.175 4.350 0.007 0.000 0.193 123 E C 1.928 178.528 176.600 0.001 0.000 0.985 123 E CA 1.282 57.672 56.400 -0.016 0.000 0.814 123 E CB -0.086 29.594 29.700 -0.033 0.000 0.752 123 E HN 0.422 nan 8.360 nan 0.000 0.466 124 M N -0.364 119.227 119.600 -0.016 0.000 2.460 124 M HA -0.023 4.461 4.480 0.007 0.000 0.263 124 M C 0.950 177.295 176.300 0.074 0.000 1.071 124 M CA 1.485 56.797 55.300 0.020 0.000 1.096 124 M CB 0.237 32.828 32.600 -0.016 0.000 1.408 124 M HN 0.227 nan 8.290 nan 0.000 0.463 125 G N 1.311 110.155 108.800 0.073 0.000 2.137 125 G HA2 -0.254 3.710 3.960 0.007 0.000 0.237 125 G HA3 -0.254 3.710 3.960 0.007 0.000 0.237 125 G C 0.146 175.147 174.900 0.168 0.000 1.002 125 G CA 0.504 45.695 45.100 0.152 0.000 0.702 125 G HN 0.714 nan 8.290 nan 0.000 0.515 126 T N -1.906 112.680 114.554 0.053 0.000 2.832 126 T HA 0.625 4.979 4.350 0.007 0.000 0.296 126 T C 1.096 175.784 174.700 -0.021 0.000 0.968 126 T CA -0.192 61.906 62.100 -0.004 0.000 1.107 126 T CB 1.506 70.306 68.868 -0.114 0.000 0.916 126 T HN 0.023 nan 8.240 nan 0.000 0.517 127 K N 2.346 122.760 120.400 0.023 0.000 2.374 127 K HA 0.173 4.497 4.320 0.007 0.000 0.196 127 K C -0.351 176.284 176.600 0.059 0.000 1.023 127 K CA 0.138 56.443 56.287 0.030 0.000 1.103 127 K CB -0.053 32.486 32.500 0.065 0.000 0.848 127 K HN 0.914 nan 8.250 nan 0.000 0.528 128 Y N -3.701 116.444 120.300 -0.259 0.000 2.604 128 Y HA 0.498 5.052 4.550 0.007 0.000 0.331 128 Y C -1.274 174.342 175.900 -0.472 0.000 1.158 128 Y CA -1.482 56.370 58.100 -0.413 0.000 1.056 128 Y CB 0.993 39.094 38.460 -0.598 0.000 1.330 128 Y HN -0.326 nan 8.280 nan 0.000 0.457 129 V N 2.969 122.577 119.914 -0.510 0.000 2.588 129 V HA 0.461 4.585 4.120 0.007 0.000 0.304 129 V C -0.861 175.014 176.094 -0.365 0.000 1.042 129 V CA -1.223 60.747 62.300 -0.551 0.000 0.877 129 V CB 1.842 33.169 31.823 -0.827 0.000 0.996 129 V HN 0.736 nan 8.190 nan 0.000 0.425 130 K N 5.569 125.754 120.400 -0.358 0.000 2.240 130 K HA 0.719 5.043 4.320 0.007 0.000 0.271 130 K C -1.131 175.490 176.600 0.036 0.000 1.018 130 K CA -0.368 55.782 56.287 -0.230 0.000 0.874 130 K CB 1.862 33.932 32.500 -0.716 0.000 1.098 130 K HN 0.528 nan 8.250 nan 0.000 0.458 131 I N 1.849 122.572 120.570 0.256 0.000 2.433 131 I HA 0.109 4.283 4.170 0.007 0.000 0.292 131 I C 0.543 176.861 176.117 0.334 0.000 1.001 131 I CA -1.023 60.478 61.300 0.334 0.000 1.119 131 I CB 1.975 40.179 38.000 0.340 0.000 1.289 131 I HN 0.595 nan 8.210 nan 0.000 0.438 132 T N 0.355 115.037 114.554 0.213 0.000 2.800 132 T HA 0.007 4.361 4.350 0.007 0.000 0.266 132 T C 1.319 176.125 174.700 0.176 0.000 0.939 132 T CA -0.123 62.025 62.100 0.080 0.000 1.199 132 T CB -0.030 68.735 68.868 -0.173 0.000 0.899 132 T HN 0.884 nan 8.240 nan 0.000 0.555 133 T N 0.266 114.936 114.554 0.193 0.000 2.904 133 T HA 0.014 4.368 4.350 0.007 0.000 0.267 133 T C 0.583 175.449 174.700 0.275 0.000 1.059 133 T CA 0.518 62.689 62.100 0.119 0.000 1.137 133 T CB -0.099 68.674 68.868 -0.158 0.000 0.879 133 T HN 0.705 nan 8.240 nan 0.000 0.467 134 K N 0.332 120.852 120.400 0.201 0.000 2.616 134 K HA 0.210 4.534 4.320 0.007 0.000 0.255 134 K C -1.270 175.367 176.600 0.062 0.000 0.995 134 K CA -0.761 55.566 56.287 0.068 0.000 0.860 134 K CB 1.344 33.806 32.500 -0.063 0.000 1.264 134 K HN 0.321 nan 8.250 nan 0.000 0.451 135 H N 2.142 121.200 119.070 -0.019 0.000 2.523 135 H HA 0.217 4.777 4.556 0.007 0.000 0.317 135 H C 0.750 175.906 175.328 -0.286 0.000 1.511 135 H CA 0.047 56.024 56.048 -0.119 0.000 1.499 135 H CB 0.957 30.679 29.762 -0.067 0.000 1.742 135 H HN 0.712 nan 8.280 nan 0.000 0.750 136 H N 0.436 119.081 119.070 -0.708 0.000 2.387 136 H HA -0.155 4.406 4.556 0.007 0.000 0.299 136 H C 1.915 176.625 175.328 -1.029 0.000 1.099 136 H CA 1.604 56.895 56.048 -1.261 0.000 1.315 136 H CB -0.240 28.106 29.762 -2.360 0.000 1.380 136 H HN 0.686 nan 8.280 nan 0.000 0.513 137 E N 0.184 120.193 120.200 -0.317 0.000 2.219 137 E HA -0.134 4.220 4.350 0.007 0.000 0.198 137 E C 1.593 178.235 176.600 0.071 0.000 0.998 137 E CA 1.037 57.495 56.400 0.097 0.000 0.818 137 E CB -0.175 29.762 29.700 0.396 0.000 0.741 137 E HN 0.473 nan 8.360 nan 0.000 0.477 138 G N 0.722 109.520 108.800 -0.003 0.000 2.213 138 G HA2 -0.328 3.636 3.960 0.007 0.000 0.236 138 G HA3 -0.328 3.636 3.960 0.007 0.000 0.236 138 G C -0.019 174.928 174.900 0.077 0.000 0.991 138 G CA -0.007 45.106 45.100 0.021 0.000 0.629 138 G HN 0.380 nan 8.290 nan 0.000 0.517 139 F N 3.052 122.965 119.950 -0.063 0.000 2.541 139 F HA 0.529 5.060 4.527 0.007 0.000 0.378 139 F C 0.853 176.533 175.800 -0.200 0.000 1.068 139 F CA -0.716 57.195 58.000 -0.148 0.000 1.199 139 F CB 0.297 39.149 39.000 -0.247 0.000 1.091 139 F HN 0.218 nan 8.300 nan 0.000 0.555 140 C N 7.980 126.680 119.300 -1.000 0.000 2.330 140 C HA 0.285 4.749 4.460 0.007 0.000 0.344 140 C C 1.596 175.952 174.990 -1.056 0.000 1.273 140 C CA -0.838 57.645 59.018 -0.892 0.000 1.879 140 C CB 0.435 27.421 27.740 -1.255 0.000 2.376 140 C HN 0.917 nan 8.230 nan 0.000 0.534 141 L N 1.749 122.719 121.223 -0.422 0.000 2.599 141 L HA 0.118 4.462 4.340 0.007 0.000 0.230 141 L C 0.344 177.198 176.870 -0.026 0.000 1.141 141 L CA 0.325 54.996 54.840 -0.282 0.000 0.877 141 L CB -0.333 41.694 42.059 -0.053 0.000 1.009 141 L HN 0.844 nan 8.230 nan 0.000 0.447 142 W N -0.638 120.521 121.300 -0.235 0.000 2.781 142 W HA 0.480 5.145 4.660 0.007 0.000 0.345 142 W C -2.607 173.863 176.519 -0.081 0.000 1.085 142 W CA -2.435 54.864 57.345 -0.076 0.000 1.198 142 W CB 0.532 30.029 29.460 0.061 0.000 1.423 142 W HN -0.323 nan 8.180 nan 0.000 0.532 143 P HA 0.011 nan 4.420 nan 0.000 0.237 143 P C 0.040 177.149 177.300 -0.319 0.000 1.788 143 P CA 0.282 63.238 63.100 -0.239 0.000 1.061 143 P CB 0.493 32.162 31.700 -0.052 0.000 1.967 144 S N 2.419 117.682 115.700 -0.729 0.000 2.549 144 S HA 0.034 4.508 4.470 0.007 0.000 0.283 144 S C 1.370 175.832 174.600 -0.229 0.000 1.320 144 S CA -0.413 57.520 58.200 -0.445 0.000 1.058 144 S CB 0.363 63.180 63.200 -0.639 0.000 0.882 144 S HN 0.415 nan 8.310 nan 0.000 0.498 145 K N 3.423 123.705 120.400 -0.198 0.000 2.444 145 K HA 0.041 4.365 4.320 0.007 0.000 0.193 145 K C -0.012 176.337 176.600 -0.418 0.000 1.024 145 K CA 0.618 56.707 56.287 -0.330 0.000 1.077 145 K CB -0.102 32.161 32.500 -0.396 0.000 0.833 145 K HN 0.702 nan 8.250 nan 0.000 0.517 146 Y N 0.854 121.161 120.300 0.012 0.000 2.458 146 Y HA 0.192 4.746 4.550 0.007 0.000 0.256 146 Y C 0.619 176.647 175.900 0.213 0.000 1.159 146 Y CA -0.187 57.981 58.100 0.114 0.000 1.261 146 Y CB 1.200 39.713 38.460 0.089 0.000 1.119 146 Y HN 0.099 nan 8.280 nan 0.000 0.524 147 T N -0.883 113.771 114.554 0.166 0.000 2.821 147 T HA 0.255 4.609 4.350 0.007 0.000 0.306 147 T C 0.326 174.942 174.700 -0.140 0.000 1.313 147 T CA -0.732 61.405 62.100 0.061 0.000 1.012 147 T CB 1.353 70.337 68.868 0.193 0.000 1.298 147 T HN 0.217 nan 8.240 nan 0.000 0.502 148 K N 0.925 121.127 120.400 -0.330 0.000 2.365 148 K HA 0.091 4.415 4.320 0.007 0.000 0.197 148 K C -0.195 176.223 176.600 -0.303 0.000 1.042 148 K CA 0.648 56.716 56.287 -0.364 0.000 0.987 148 K CB -0.214 32.030 32.500 -0.427 0.000 0.779 148 K HN 0.465 nan 8.250 nan 0.000 0.484 149 Y N 3.297 123.581 120.300 -0.026 0.000 2.570 149 Y HA 0.149 4.703 4.550 0.007 0.000 0.336 149 Y C 0.362 176.193 175.900 -0.115 0.000 1.284 149 Y CA -0.250 57.863 58.100 0.023 0.000 1.761 149 Y CB -0.626 37.879 38.460 0.075 0.000 1.724 149 Y HN 0.177 nan 8.280 nan 0.000 0.455 150 T N -4.122 110.381 114.554 -0.085 0.000 2.812 150 T HA 0.355 4.709 4.350 0.007 0.000 0.294 150 T C 0.848 175.363 174.700 -0.308 0.000 1.159 150 T CA -0.357 61.439 62.100 -0.507 0.000 1.008 150 T CB 0.802 69.374 68.868 -0.493 0.000 1.289 150 T HN 0.101 nan 8.240 nan 0.000 0.514 151 V N -0.426 119.184 119.914 -0.506 0.000 2.720 151 V HA 0.094 4.219 4.120 0.007 0.000 0.256 151 V C 2.889 178.977 176.094 -0.009 0.000 1.082 151 V CA 1.810 64.002 62.300 -0.180 0.000 1.101 151 V CB -2.095 29.631 31.823 -0.162 0.000 0.693 151 V HN 1.054 nan 8.190 nan 0.000 0.479 152 A N 1.221 124.000 122.820 -0.069 0.000 1.902 152 A HA -0.140 4.184 4.320 0.007 0.000 0.217 152 A C 1.658 179.244 177.584 0.003 0.000 1.181 152 A CA 1.882 53.902 52.037 -0.028 0.000 0.623 152 A CB -0.746 18.213 19.000 -0.069 0.000 0.818 152 A HN 0.623 nan 8.150 nan 0.000 0.443 153 N N 1.089 119.790 118.700 0.001 0.000 3.052 153 N HA 0.121 4.865 4.740 0.007 0.000 0.302 153 N C -0.349 175.198 175.510 0.063 0.000 1.332 153 N CA 0.815 53.877 53.050 0.019 0.000 1.129 153 N CB 0.109 38.591 38.487 -0.009 0.000 1.436 153 N HN 0.658 nan 8.380 nan 0.000 0.536 154 T N -4.266 110.347 114.554 0.098 0.000 2.883 154 T HA 0.409 4.764 4.350 0.007 0.000 0.301 154 T C -2.284 172.510 174.700 0.157 0.000 1.158 154 T CA -1.712 60.479 62.100 0.152 0.000 1.007 154 T CB 2.702 71.741 68.868 0.285 0.000 1.186 154 T HN -0.296 nan 8.240 nan 0.000 0.499 155 P HA -0.083 nan 4.420 nan 0.000 0.216 155 P C 0.864 178.261 177.300 0.161 0.000 1.150 155 P CA 0.941 64.112 63.100 0.119 0.000 0.843 155 P CB -0.119 31.637 31.700 0.094 0.000 0.787 156 Y N 0.322 120.677 120.300 0.092 0.000 2.373 156 Y HA -0.120 4.434 4.550 0.007 0.000 0.293 156 Y C 1.619 177.574 175.900 0.093 0.000 1.129 156 Y CA 1.443 59.590 58.100 0.079 0.000 1.226 156 Y CB -0.114 38.386 38.460 0.067 0.000 1.000 156 Y HN -0.186 nan 8.280 nan 0.000 0.549 157 K N -1.250 119.266 120.400 0.195 0.000 3.517 157 K HA -0.301 4.023 4.320 0.007 0.000 0.320 157 K C 0.395 177.041 176.600 0.076 0.000 0.769 157 K CA 1.731 58.067 56.287 0.081 0.000 1.397 157 K CB -1.093 31.405 32.500 -0.003 0.000 1.376 157 K HN 0.251 nan 8.250 nan 0.000 0.456 158 R N 1.656 122.202 120.500 0.077 0.000 2.679 158 R HA 0.063 4.407 4.340 0.007 0.000 0.269 158 R C 0.111 176.501 176.300 0.150 0.000 1.076 158 R CA -0.311 55.834 56.100 0.076 0.000 1.160 158 R CB 0.266 30.578 30.300 0.020 0.000 1.054 158 R HN 0.057 nan 8.270 nan 0.000 0.507 159 D N 2.788 123.266 120.400 0.130 0.000 2.455 159 D HA -0.002 4.642 4.640 0.007 0.000 0.234 159 D C 1.238 177.631 176.300 0.155 0.000 1.224 159 D CA -0.103 53.986 54.000 0.148 0.000 0.999 159 D CB 0.267 41.183 40.800 0.193 0.000 1.072 159 D HN 0.343 nan 8.370 nan 0.000 0.514 160 I N 3.073 123.714 120.570 0.117 0.000 2.151 160 I HA -0.271 3.904 4.170 0.007 0.000 0.243 160 I C 2.159 178.330 176.117 0.090 0.000 1.080 160 I CA 0.689 62.021 61.300 0.053 0.000 1.339 160 I CB -0.837 37.142 38.000 -0.035 0.000 1.039 160 I HN 0.420 nan 8.210 nan 0.000 0.409 161 L N 1.444 122.698 121.223 0.052 0.000 2.012 161 L HA -0.111 4.233 4.340 0.007 0.000 0.210 161 L C 2.470 179.263 176.870 -0.129 0.000 1.073 161 L CA 2.346 57.154 54.840 -0.053 0.000 0.748 161 L CB -1.325 40.609 42.059 -0.208 0.000 0.891 161 L HN 0.237 nan 8.230 nan 0.000 0.431 162 G N -1.346 107.402 108.800 -0.087 0.000 2.440 162 G HA2 -0.256 3.708 3.960 0.007 0.000 0.218 162 G HA3 -0.256 3.708 3.960 0.007 0.000 0.218 162 G C 1.439 176.408 174.900 0.116 0.000 1.154 162 G CA 0.843 45.978 45.100 0.058 0.000 0.767 162 G HN 0.553 nan 8.290 nan 0.000 0.552 163 E N -0.006 120.276 120.200 0.137 0.000 2.106 163 E HA -0.006 4.348 4.350 0.007 0.000 0.192 163 E C 2.582 179.223 176.600 0.069 0.000 0.984 163 E CA 0.390 56.867 56.400 0.129 0.000 0.806 163 E CB -0.157 29.675 29.700 0.220 0.000 0.750 163 E HN 0.389 nan 8.360 nan 0.000 0.458 164 L N 0.541 121.828 121.223 0.107 0.000 2.027 164 L HA -0.173 4.171 4.340 0.007 0.000 0.206 164 L C 2.514 179.452 176.870 0.113 0.000 1.074 164 L CA 0.726 55.590 54.840 0.040 0.000 0.745 164 L CB -0.468 41.736 42.059 0.242 0.000 0.898 164 L HN 0.047 nan 8.230 nan 0.000 0.433 165 V N 0.605 120.620 119.914 0.169 0.000 2.287 165 V HA -0.343 3.781 4.120 0.007 0.000 0.248 165 V C 2.613 178.800 176.094 0.155 0.000 1.053 165 V CA 2.349 64.767 62.300 0.197 0.000 1.027 165 V CB -0.601 31.310 31.823 0.148 0.000 0.646 165 V HN 0.490 nan 8.190 nan 0.000 0.447 166 K N 1.395 121.863 120.400 0.113 0.000 2.002 166 K HA -0.139 4.185 4.320 0.007 0.000 0.209 166 K C 2.069 178.696 176.600 0.045 0.000 1.048 166 K CA 2.166 58.504 56.287 0.084 0.000 0.930 166 K CB -0.826 31.721 32.500 0.079 0.000 0.714 166 K HN 0.315 nan 8.250 nan 0.000 0.438 167 A N -0.107 122.700 122.820 -0.022 0.000 1.883 167 A HA -0.136 4.188 4.320 0.007 0.000 0.217 167 A C 2.180 179.734 177.584 -0.050 0.000 1.186 167 A CA 1.689 53.669 52.037 -0.096 0.000 0.624 167 A CB -1.131 17.732 19.000 -0.229 0.000 0.822 167 A HN 0.497 nan 8.150 nan 0.000 0.444 168 Y N 0.635 120.973 120.300 0.064 0.000 2.181 168 Y HA -0.185 4.369 4.550 0.007 0.000 0.288 168 Y C 2.471 178.390 175.900 0.032 0.000 1.146 168 Y CA 1.458 59.588 58.100 0.051 0.000 1.164 168 Y CB -0.676 37.823 38.460 0.065 0.000 0.982 168 Y HN 0.316 nan 8.280 nan 0.000 0.515 169 N N 0.152 118.969 118.700 0.194 0.000 2.166 169 N HA -0.158 4.586 4.740 0.007 0.000 0.186 169 N C 1.258 176.813 175.510 0.075 0.000 1.019 169 N CA 1.515 54.633 53.050 0.114 0.000 0.856 169 N CB -0.535 38.011 38.487 0.098 0.000 0.993 169 N HN 0.327 nan 8.380 nan 0.000 0.426 170 D N 0.788 121.225 120.400 0.062 0.000 2.265 170 D HA -0.101 4.544 4.640 0.007 0.000 0.208 170 D C 0.934 177.253 176.300 0.032 0.000 0.977 170 D CA 0.792 54.814 54.000 0.036 0.000 0.871 170 D CB 0.002 40.813 40.800 0.019 0.000 0.925 170 D HN 0.303 nan 8.370 nan 0.000 0.485 171 E N -0.485 119.746 120.200 0.052 0.000 2.463 171 E HA 0.182 4.536 4.350 0.007 0.000 0.193 171 E C 1.101 177.721 176.600 0.034 0.000 1.041 171 E CA 0.102 56.527 56.400 0.043 0.000 0.879 171 E CB 0.443 30.182 29.700 0.066 0.000 0.997 171 E HN 0.232 nan 8.360 nan 0.000 0.478 172 G N 1.930 110.752 108.800 0.036 0.000 2.176 172 G HA2 -0.285 3.679 3.960 0.007 0.000 0.252 172 G HA3 -0.285 3.679 3.960 0.007 0.000 0.252 172 G C 0.221 175.130 174.900 0.015 0.000 1.024 172 G CA 0.162 45.272 45.100 0.017 0.000 0.755 172 G HN 0.273 nan 8.290 nan 0.000 0.507 173 I N 0.869 121.468 120.570 0.047 0.000 2.354 173 I HA 0.273 4.447 4.170 0.007 0.000 0.292 173 I C -0.174 175.957 176.117 0.023 0.000 0.989 173 I CA -0.989 60.327 61.300 0.027 0.000 1.188 173 I CB 1.127 39.158 38.000 0.051 0.000 1.342 173 I HN -0.069 nan 8.210 nan 0.000 0.457 174 D N 5.320 125.714 120.400 -0.011 0.000 2.362 174 D HA 0.260 4.904 4.640 0.007 0.000 0.242 174 D C -0.386 175.883 176.300 -0.051 0.000 1.132 174 D CA 0.115 54.111 54.000 -0.006 0.000 0.907 174 D CB 1.662 42.461 40.800 -0.002 0.000 1.195 174 D HN 0.027 nan 8.370 nan 0.000 0.429 175 V N 2.082 121.994 119.914 -0.003 0.000 2.540 175 V HA 0.305 4.429 4.120 0.007 0.000 0.302 175 V C -0.245 175.870 176.094 0.036 0.000 1.035 175 V CA -0.699 61.588 62.300 -0.020 0.000 0.873 175 V CB 1.573 33.428 31.823 0.054 0.000 0.992 175 V HN 0.491 nan 8.190 nan 0.000 0.428 176 H N 3.836 122.842 119.070 -0.107 0.000 2.621 176 H HA 0.584 5.144 4.556 0.007 0.000 0.360 176 H C -1.448 173.907 175.328 0.046 0.000 1.163 176 H CA -0.895 55.069 56.048 -0.140 0.000 1.194 176 H CB 2.242 32.016 29.762 0.019 0.000 1.649 176 H HN 0.431 nan 8.280 nan 0.000 0.532 177 F N 2.010 121.896 119.950 -0.108 0.000 2.402 177 F HA 0.112 4.643 4.527 0.007 0.000 0.355 177 F C -0.079 175.777 175.800 0.095 0.000 1.123 177 F CA -1.285 56.642 58.000 -0.120 0.000 1.021 177 F CB 0.032 38.728 39.000 -0.508 0.000 1.160 177 F HN 0.462 nan 8.300 nan 0.000 0.451 178 Y N 4.553 125.062 120.300 0.349 0.000 2.425 178 Y HA 0.386 4.940 4.550 0.007 0.000 0.331 178 Y C -1.321 174.780 175.900 0.336 0.000 1.157 178 Y CA -0.337 58.025 58.100 0.438 0.000 1.372 178 Y CB 0.667 39.412 38.460 0.475 0.000 1.253 178 Y HN 0.474 nan 8.280 nan 0.000 0.536 179 F N 5.667 125.505 119.950 -0.187 0.000 2.607 179 F HA 0.306 4.837 4.527 0.007 0.000 0.322 179 F C -1.058 174.587 175.800 -0.258 0.000 1.176 179 F CA -0.678 57.261 58.000 -0.101 0.000 0.977 179 F CB 1.348 40.230 39.000 -0.197 0.000 1.242 179 F HN 0.428 nan 8.300 nan 0.000 0.465 180 S N 4.698 120.206 115.700 -0.320 0.000 2.439 180 S HA 0.328 4.802 4.470 0.007 0.000 0.282 180 S C 0.782 175.229 174.600 -0.254 0.000 1.170 180 S CA -0.547 57.500 58.200 -0.255 0.000 1.054 180 S CB 1.006 64.060 63.200 -0.242 0.000 0.956 180 S HN 0.585 nan 8.310 nan 0.000 0.490 181 V N 6.379 126.321 119.914 0.048 0.000 2.270 181 V HA -0.078 4.046 4.120 0.007 0.000 0.245 181 V C 1.739 177.796 176.094 -0.061 0.000 1.043 181 V CA 1.335 63.749 62.300 0.190 0.000 1.014 181 V CB -0.526 31.435 31.823 0.229 0.000 0.645 181 V HN 0.910 nan 8.190 nan 0.000 0.447 182 M N 1.983 121.350 119.600 -0.390 0.000 2.338 182 M HA -0.009 4.475 4.480 0.007 0.000 0.360 182 M C -0.545 175.231 176.300 -0.872 0.000 1.547 182 M CA 0.739 55.480 55.300 -0.933 0.000 1.001 182 M CB -0.100 31.987 32.600 -0.855 0.000 2.008 182 M HN 0.231 nan 8.290 nan 0.000 0.464 183 D N 5.757 125.544 120.400 -1.022 0.000 2.473 183 D HA 0.141 4.785 4.640 0.007 0.000 0.253 183 D C -0.143 175.943 176.300 -0.356 0.000 1.233 183 D CA -0.315 53.397 54.000 -0.480 0.000 0.908 183 D CB 0.533 41.357 40.800 0.040 0.000 1.170 183 D HN 0.689 nan 8.370 nan 0.000 0.558 184 W N 2.217 123.342 121.300 -0.292 0.000 2.825 184 W HA -0.026 4.638 4.660 0.007 0.000 0.243 184 W C 1.905 178.328 176.519 -0.160 0.000 1.293 184 W CA 0.455 57.667 57.345 -0.221 0.000 1.403 184 W CB -0.913 28.403 29.460 -0.240 0.000 1.134 184 W HN 0.474 nan 8.180 nan 0.000 0.666 185 S N -0.879 114.850 115.700 0.049 0.000 2.517 185 S HA 0.038 4.512 4.470 0.007 0.000 0.214 185 S C 0.591 175.214 174.600 0.038 0.000 0.991 185 S CA -0.088 58.091 58.200 -0.036 0.000 0.906 185 S CB -0.183 62.922 63.200 -0.158 0.000 0.789 185 S HN 0.033 nan 8.310 nan 0.000 0.513 186 N N 2.882 121.600 118.700 0.030 0.000 2.422 186 N HA 0.339 5.083 4.740 0.007 0.000 0.266 186 N C -1.947 173.560 175.510 -0.005 0.000 1.007 186 N CA -2.049 50.996 53.050 -0.009 0.000 0.941 186 N CB 1.836 40.294 38.487 -0.049 0.000 1.115 186 N HN 0.034 nan 8.380 nan 0.000 0.492 187 P HA -0.043 nan 4.420 nan 0.000 0.222 187 P C 0.070 177.366 177.300 -0.007 0.000 1.147 187 P CA 0.903 64.009 63.100 0.010 0.000 0.790 187 P CB 0.539 32.251 31.700 0.020 0.000 0.780 188 D N -1.736 118.659 120.400 -0.007 0.000 2.363 188 D HA -0.064 4.580 4.640 0.007 0.000 0.220 188 D C 0.618 176.860 176.300 -0.095 0.000 0.994 188 D CA 0.177 54.180 54.000 0.005 0.000 0.890 188 D CB -0.538 40.311 40.800 0.081 0.000 0.906 188 D HN 0.211 nan 8.370 nan 0.000 0.530 189 Y N 2.277 122.326 120.300 -0.418 0.000 2.497 189 Y HA 0.094 4.648 4.550 0.007 0.000 0.334 189 Y C 0.371 176.039 175.900 -0.386 0.000 1.199 189 Y CA 0.108 57.764 58.100 -0.740 0.000 1.425 189 Y CB 0.386 38.302 38.460 -0.907 0.000 1.291 189 Y HN -0.300 nan 8.280 nan 0.000 0.562 190 R N 5.028 124.900 120.500 -1.047 0.000 2.686 190 R HA 0.150 4.494 4.340 0.007 0.000 0.283 190 R C -0.295 175.254 176.300 -1.252 0.000 0.978 190 R CA -0.718 54.882 56.100 -0.834 0.000 0.897 190 R CB 0.972 30.996 30.300 -0.460 0.000 1.192 190 R HN 0.863 nan 8.270 nan 0.000 0.457 191 Y N -0.547 119.444 120.300 -0.516 0.000 2.365 191 Y HA 0.058 4.612 4.550 0.007 0.000 0.293 191 Y C 0.762 176.479 175.900 -0.305 0.000 1.119 191 Y CA 0.792 58.708 58.100 -0.307 0.000 1.203 191 Y CB 0.546 38.962 38.460 -0.073 0.000 1.026 191 Y HN 0.395 nan 8.280 nan 0.000 0.549 192 D N -1.357 118.933 120.400 -0.184 0.000 2.596 192 D HA 0.271 4.915 4.640 0.007 0.000 0.234 192 D C -1.405 174.739 176.300 -0.261 0.000 1.181 192 D CA -0.540 53.337 54.000 -0.205 0.000 0.856 192 D CB 1.877 42.627 40.800 -0.083 0.000 1.498 192 D HN -0.276 nan 8.370 nan 0.000 0.446 193 I N 3.426 123.846 120.570 -0.250 0.000 2.276 193 I HA 0.188 4.362 4.170 0.007 0.000 0.290 193 I C 1.449 177.502 176.117 -0.107 0.000 1.109 193 I CA -0.030 61.152 61.300 -0.197 0.000 1.229 193 I CB 0.542 38.425 38.000 -0.194 0.000 1.452 193 I HN 0.283 nan 8.210 nan 0.000 0.497 194 K N 2.485 122.835 120.400 -0.084 0.000 2.242 194 K HA 0.091 4.415 4.320 0.007 0.000 0.200 194 K C 0.702 177.280 176.600 -0.036 0.000 1.050 194 K CA 0.460 56.716 56.287 -0.051 0.000 0.981 194 K CB 0.546 33.020 32.500 -0.042 0.000 0.795 194 K HN 0.643 nan 8.250 nan 0.000 0.477 195 S N -0.580 115.099 115.700 -0.035 0.000 2.667 195 S HA 0.297 4.771 4.470 0.007 0.000 0.292 195 S C 0.396 174.987 174.600 -0.015 0.000 1.126 195 S CA -0.899 57.288 58.200 -0.021 0.000 0.881 195 S CB 2.143 65.333 63.200 -0.017 0.000 1.132 195 S HN -0.101 nan 8.310 nan 0.000 0.492 196 K N 0.899 121.294 120.400 -0.008 0.000 2.074 196 K HA -0.148 4.176 4.320 0.007 0.000 0.209 196 K C 1.923 178.525 176.600 0.004 0.000 1.048 196 K CA 1.982 58.269 56.287 -0.000 0.000 0.926 196 K CB -0.415 32.085 32.500 0.000 0.000 0.713 196 K HN 0.667 nan 8.250 nan 0.000 0.444 197 E N 0.810 121.010 120.200 0.001 0.000 2.049 197 E HA -0.250 4.104 4.350 0.007 0.000 0.198 197 E C 1.451 178.055 176.600 0.005 0.000 1.007 197 E CA 1.964 58.366 56.400 0.003 0.000 0.809 197 E CB -0.286 29.413 29.700 -0.002 0.000 0.749 197 E HN 0.379 nan 8.360 nan 0.000 0.450 198 D N -0.125 120.269 120.400 -0.009 0.000 2.123 198 D HA -0.142 4.502 4.640 0.007 0.000 0.196 198 D C 2.022 178.333 176.300 0.018 0.000 0.992 198 D CA 1.472 55.458 54.000 -0.022 0.000 0.833 198 D CB -0.582 40.178 40.800 -0.067 0.000 0.954 198 D HN 0.131 nan 8.370 nan 0.000 0.455 199 S N -0.135 115.577 115.700 0.021 0.000 2.370 199 S HA -0.123 4.351 4.470 0.007 0.000 0.226 199 S C 1.997 176.651 174.600 0.089 0.000 1.033 199 S CA 0.633 58.870 58.200 0.062 0.000 1.011 199 S CB -0.127 63.096 63.200 0.039 0.000 0.852 199 S HN 0.086 nan 8.310 nan 0.000 0.457 200 I N 2.040 122.644 120.570 0.057 0.000 2.252 200 I HA -0.088 4.086 4.170 0.007 0.000 0.245 200 I C 2.911 179.068 176.117 0.066 0.000 1.102 200 I CA 1.354 62.685 61.300 0.053 0.000 1.385 200 I CB -1.940 36.080 38.000 0.033 0.000 1.064 200 I HN 0.409 nan 8.210 nan 0.000 0.414 201 A N 0.506 123.367 122.820 0.067 0.000 1.877 201 A HA -0.257 4.067 4.320 0.007 0.000 0.216 201 A C 2.281 179.940 177.584 0.125 0.000 1.186 201 A CA 1.452 53.533 52.037 0.073 0.000 0.620 201 A CB -1.077 17.949 19.000 0.044 0.000 0.822 201 A HN 0.347 nan 8.150 nan 0.000 0.443 202 F N 0.578 120.513 119.950 -0.026 0.000 2.186 202 F HA -0.076 4.455 4.527 0.007 0.000 0.299 202 F C 2.772 178.602 175.800 0.049 0.000 1.090 202 F CA 1.379 59.366 58.000 -0.021 0.000 1.307 202 F CB -0.361 38.573 39.000 -0.109 0.000 1.019 202 F HN 0.245 nan 8.300 nan 0.000 0.489 203 S N 0.082 115.857 115.700 0.124 0.000 2.370 203 S HA -0.253 4.221 4.470 0.007 0.000 0.226 203 S C 2.422 177.021 174.600 -0.002 0.000 1.033 203 S CA 1.539 59.777 58.200 0.063 0.000 1.011 203 S CB -0.456 62.804 63.200 0.101 0.000 0.852 203 S HN 0.494 nan 8.310 nan 0.000 0.457 204 R N -0.916 119.601 120.500 0.028 0.000 2.092 204 R HA -0.084 4.260 4.340 0.007 0.000 0.231 204 R C 2.133 178.444 176.300 0.019 0.000 1.119 204 R CA 1.610 57.728 56.100 0.032 0.000 0.970 204 R CB -0.564 29.766 30.300 0.050 0.000 0.864 204 R HN 0.538 nan 8.270 nan 0.000 0.440 205 F N 1.385 121.239 119.950 -0.162 0.000 2.134 205 F HA -0.157 4.374 4.527 0.007 0.000 0.299 205 F C 1.766 177.412 175.800 -0.258 0.000 1.097 205 F CA 1.448 59.327 58.000 -0.201 0.000 1.264 205 F CB -0.160 38.641 39.000 -0.332 0.000 1.001 205 F HN -0.018 nan 8.300 nan 0.000 0.479 206 L N -0.207 120.700 121.223 -0.526 0.000 2.141 206 L HA -0.182 4.162 4.340 0.007 0.000 0.209 206 L C 2.443 179.135 176.870 -0.297 0.000 1.094 206 L CA 1.653 56.074 54.840 -0.699 0.000 0.763 206 L CB -0.815 40.731 42.059 -0.854 0.000 0.908 206 L HN 0.222 nan 8.230 nan 0.000 0.437 207 E N 0.316 120.431 120.200 -0.142 0.000 2.077 207 E HA -0.267 4.087 4.350 0.007 0.000 0.193 207 E C 2.121 178.654 176.600 -0.111 0.000 0.989 207 E CA 1.234 57.603 56.400 -0.050 0.000 0.800 207 E CB -0.102 29.597 29.700 -0.001 0.000 0.746 207 E HN 0.367 nan 8.360 nan 0.000 0.452 208 F N 1.345 121.126 119.950 -0.282 0.000 2.095 208 F HA -0.242 4.290 4.527 0.007 0.000 0.298 208 F C 2.236 177.822 175.800 -0.357 0.000 1.104 208 F CA 2.112 59.923 58.000 -0.315 0.000 1.232 208 F CB -0.746 38.077 39.000 -0.296 0.000 0.987 208 F HN -0.046 nan 8.300 nan 0.000 0.475 209 T N 0.373 114.625 114.554 -0.503 0.000 2.708 209 T HA -0.203 4.151 4.350 0.007 0.000 0.266 209 T C 1.447 175.990 174.700 -0.263 0.000 1.037 209 T CA 1.698 63.546 62.100 -0.421 0.000 1.146 209 T CB -0.517 68.114 68.868 -0.395 0.000 0.865 209 T HN 0.274 nan 8.240 nan 0.000 0.435 210 D N 1.170 121.495 120.400 -0.125 0.000 2.133 210 D HA -0.100 4.544 4.640 0.007 0.000 0.195 210 D C 2.186 178.330 176.300 -0.260 0.000 0.997 210 D CA 0.911 54.852 54.000 -0.099 0.000 0.840 210 D CB -0.525 40.310 40.800 0.059 0.000 0.947 210 D HN 0.226 nan 8.370 nan 0.000 0.452 211 N N 0.667 119.122 118.700 -0.409 0.000 2.069 211 N HA -0.136 4.608 4.740 0.007 0.000 0.191 211 N C 1.816 176.970 175.510 -0.593 0.000 1.031 211 N CA 0.835 53.482 53.050 -0.671 0.000 0.852 211 N CB -0.304 37.419 38.487 -1.274 0.000 1.018 211 N HN 0.425 nan 8.380 nan 0.000 0.423 212 Q N 0.199 119.681 119.800 -0.530 0.000 2.124 212 Q HA -0.007 4.337 4.340 0.007 0.000 0.202 212 Q C 2.185 178.135 176.000 -0.083 0.000 0.977 212 Q CA 0.721 56.477 55.803 -0.079 0.000 0.850 212 Q CB -0.070 28.730 28.738 0.104 0.000 0.901 212 Q HN 0.381 nan 8.270 nan 0.000 0.429 213 L N 0.523 121.575 121.223 -0.285 0.000 2.056 213 L HA -0.193 4.151 4.340 0.007 0.000 0.207 213 L C 2.309 179.020 176.870 -0.264 0.000 1.078 213 L CA 1.241 55.840 54.840 -0.401 0.000 0.749 213 L CB -0.319 41.418 42.059 -0.537 0.000 0.901 213 L HN 0.141 nan 8.230 nan 0.000 0.433 214 K N -0.150 120.128 120.400 -0.203 0.000 2.097 214 K HA -0.234 4.090 4.320 0.007 0.000 0.206 214 K C 2.011 178.592 176.600 -0.032 0.000 1.049 214 K CA 1.401 57.616 56.287 -0.119 0.000 0.933 214 K CB -0.093 32.349 32.500 -0.095 0.000 0.717 214 K HN 0.301 nan 8.250 nan 0.000 0.442 215 E N 1.198 121.410 120.200 0.021 0.000 2.038 215 E HA -0.204 4.151 4.350 0.007 0.000 0.195 215 E C 2.041 178.649 176.600 0.013 0.000 1.000 215 E CA 1.069 57.535 56.400 0.110 0.000 0.803 215 E CB -0.024 29.879 29.700 0.340 0.000 0.750 215 E HN 0.187 nan 8.360 nan 0.000 0.448 216 L N 0.426 121.622 121.223 -0.045 0.000 2.042 216 L HA -0.215 4.129 4.340 0.007 0.000 0.210 216 L C 2.671 179.711 176.870 0.284 0.000 1.076 216 L CA 1.245 56.091 54.840 0.010 0.000 0.749 216 L CB -0.473 41.566 42.059 -0.033 0.000 0.893 216 L HN 0.239 nan 8.230 nan 0.000 0.432 217 A N -0.116 122.850 122.820 0.242 0.000 1.933 217 A HA -0.219 4.105 4.320 0.007 0.000 0.218 217 A C 2.418 180.051 177.584 0.081 0.000 1.175 217 A CA 2.360 54.523 52.037 0.210 0.000 0.628 217 A CB -0.880 18.162 19.000 0.070 0.000 0.814 217 A HN 0.544 nan 8.150 nan 0.000 0.444 218 T N -2.984 111.577 114.554 0.011 0.000 3.009 218 T HA 0.032 4.386 4.350 0.007 0.000 0.258 218 T C 1.935 176.572 174.700 -0.106 0.000 1.063 218 T CA 0.786 62.869 62.100 -0.030 0.000 1.139 218 T CB -0.229 68.627 68.868 -0.021 0.000 0.890 218 T HN 0.474 nan 8.240 nan 0.000 0.471 219 R N 0.232 120.585 120.500 -0.245 0.000 2.092 219 R HA 0.051 4.395 4.340 0.007 0.000 0.231 219 R C 0.012 175.901 176.300 -0.684 0.000 1.119 219 R CA 0.948 56.697 56.100 -0.584 0.000 0.970 219 R CB -0.119 29.578 30.300 -1.005 0.000 0.864 219 R HN 0.486 nan 8.270 nan 0.000 0.440 220 Y N -0.214 120.160 120.300 0.124 0.000 2.511 220 Y HA 0.291 4.845 4.550 0.007 0.000 0.356 220 Y C -1.909 174.029 175.900 0.063 0.000 1.002 220 Y CA -2.883 55.301 58.100 0.140 0.000 1.127 220 Y CB 0.904 39.548 38.460 0.306 0.000 1.137 220 Y HN -0.031 nan 8.280 nan 0.000 0.652 221 P HA -0.109 nan 4.420 nan 0.000 0.230 221 P C 1.315 178.633 177.300 0.031 0.000 1.158 221 P CA 1.283 64.417 63.100 0.057 0.000 0.769 221 P CB 0.004 31.724 31.700 0.034 0.000 0.807 222 T N -3.463 111.115 114.554 0.041 0.000 3.118 222 T HA 0.022 4.376 4.350 0.007 0.000 0.260 222 T C 0.931 175.584 174.700 -0.078 0.000 1.139 222 T CA -0.252 61.850 62.100 0.004 0.000 1.085 222 T CB -1.099 67.791 68.868 0.037 0.000 0.934 222 T HN -0.071 nan 8.240 nan 0.000 0.518 223 V N 2.226 122.027 119.914 -0.188 0.000 2.720 223 V HA 0.077 4.202 4.120 0.007 0.000 0.307 223 V C 0.815 176.750 176.094 -0.266 0.000 1.071 223 V CA 0.409 62.431 62.300 -0.464 0.000 1.199 223 V CB 0.467 31.752 31.823 -0.897 0.000 0.900 223 V HN 0.338 nan 8.190 nan 0.000 0.494 224 K N 3.760 124.015 120.400 -0.243 0.000 2.355 224 K HA 0.314 4.638 4.320 0.007 0.000 0.198 224 K C -0.156 176.290 176.600 -0.256 0.000 1.039 224 K CA 0.376 56.574 56.287 -0.148 0.000 1.075 224 K CB 0.310 32.806 32.500 -0.008 0.000 0.870 224 K HN 0.920 nan 8.250 nan 0.000 0.540 225 D N -0.916 119.255 120.400 -0.381 0.000 2.787 225 D HA 0.230 4.874 4.640 0.007 0.000 0.215 225 D C -1.683 174.456 176.300 -0.270 0.000 1.246 225 D CA -0.486 53.348 54.000 -0.277 0.000 0.798 225 D CB 0.819 41.243 40.800 -0.627 0.000 1.649 225 D HN -0.244 nan 8.370 nan 0.000 0.507 226 F N 2.794 122.749 119.950 0.008 0.000 2.388 226 F HA 0.439 4.970 4.527 0.007 0.000 0.358 226 F C -0.590 175.241 175.800 0.051 0.000 1.122 226 F CA -0.647 57.323 58.000 -0.051 0.000 1.056 226 F CB 1.265 40.122 39.000 -0.238 0.000 1.155 226 F HN 0.347 nan 8.300 nan 0.000 0.461 227 W N 6.539 127.853 121.300 0.023 0.000 2.288 227 W HA 0.526 5.190 4.660 0.007 0.000 0.325 227 W C -1.312 175.127 176.519 -0.133 0.000 1.019 227 W CA -1.011 56.395 57.345 0.101 0.000 1.403 227 W CB 0.366 29.988 29.460 0.270 0.000 1.226 227 W HN 0.284 nan 8.180 nan 0.000 0.391 228 F N 4.690 124.514 119.950 -0.210 0.000 2.389 228 F HA 0.253 4.784 4.527 0.007 0.000 0.337 228 F C 0.756 176.203 175.800 -0.587 0.000 1.112 228 F CA 0.456 58.292 58.000 -0.273 0.000 1.192 228 F CB 0.781 39.660 39.000 -0.201 0.000 1.185 228 F HN 0.181 nan 8.300 nan 0.000 0.552 229 D N -0.462 119.786 120.400 -0.253 0.000 2.579 229 D HA 0.456 5.100 4.640 0.007 0.000 0.257 229 D C 0.035 176.199 176.300 -0.228 0.000 1.176 229 D CA 0.054 53.908 54.000 -0.243 0.000 0.914 229 D CB 1.897 42.589 40.800 -0.180 0.000 1.431 229 D HN 0.674 nan 8.370 nan 0.000 0.454 230 G N 0.438 108.953 108.800 -0.476 0.000 2.295 230 G HA2 -0.215 3.749 3.960 0.007 0.000 0.287 230 G HA3 -0.215 3.749 3.960 0.007 0.000 0.287 230 G C 0.517 174.862 174.900 -0.926 0.000 1.055 230 G CA 0.993 45.403 45.100 -1.150 0.000 0.922 230 G HN 0.707 nan 8.290 nan 0.000 0.503 231 T N -3.834 110.302 114.554 -0.697 0.000 3.129 231 T HA 0.304 4.658 4.350 0.007 0.000 0.267 231 T C 1.421 176.022 174.700 -0.165 0.000 1.018 231 T CA 0.689 62.614 62.100 -0.293 0.000 0.903 231 T CB -0.323 68.464 68.868 -0.134 0.000 1.067 231 T HN 0.947 nan 8.240 nan 0.000 0.549 232 W N 0.648 122.000 121.300 0.086 0.000 3.197 232 W HA 0.477 5.141 4.660 0.007 0.000 0.274 232 W C -0.531 176.040 176.519 0.088 0.000 1.297 232 W CA -1.072 56.324 57.345 0.084 0.000 1.662 232 W CB -0.395 29.130 29.460 0.107 0.000 1.106 232 W HN -0.083 nan 8.180 nan 0.000 0.663 233 D N 0.989 121.450 120.400 0.102 0.000 2.362 233 D HA 0.161 4.805 4.640 0.007 0.000 0.242 233 D C 1.537 177.870 176.300 0.055 0.000 1.132 233 D CA 0.738 54.843 54.000 0.176 0.000 0.907 233 D CB 1.550 42.432 40.800 0.137 0.000 1.195 233 D HN 0.074 nan 8.370 nan 0.000 0.429 234 A N 1.517 124.356 122.820 0.032 0.000 2.024 234 A HA -0.202 4.122 4.320 0.007 0.000 0.220 234 A C 2.120 179.606 177.584 -0.163 0.000 1.164 234 A CA 2.081 54.096 52.037 -0.037 0.000 0.643 234 A CB -0.556 18.427 19.000 -0.029 0.000 0.806 234 A HN 0.588 nan 8.150 nan 0.000 0.451 235 S N -0.268 115.238 115.700 -0.324 0.000 2.359 235 S HA -0.152 4.322 4.470 0.007 0.000 0.224 235 S C 1.729 176.043 174.600 -0.477 0.000 1.035 235 S CA 1.639 59.415 58.200 -0.708 0.000 1.018 235 S CB -1.000 61.403 63.200 -1.327 0.000 0.876 235 S HN 0.295 nan 8.310 nan 0.000 0.448 236 V N 2.238 122.044 119.914 -0.180 0.000 2.453 236 V HA -0.059 4.065 4.120 0.007 0.000 0.247 236 V C 2.653 178.735 176.094 -0.019 0.000 1.048 236 V CA 1.821 64.121 62.300 -0.000 0.000 1.049 236 V CB -0.743 31.103 31.823 0.037 0.000 0.672 236 V HN 0.463 nan 8.190 nan 0.000 0.457 237 K N 0.334 120.722 120.400 -0.020 0.000 2.103 237 K HA -0.174 4.150 4.320 0.007 0.000 0.207 237 K C 1.989 178.594 176.600 0.008 0.000 1.048 237 K CA 1.358 57.648 56.287 0.005 0.000 0.930 237 K CB -0.174 32.342 32.500 0.027 0.000 0.716 237 K HN 0.387 nan 8.250 nan 0.000 0.444 238 K N 0.352 120.743 120.400 -0.016 0.000 2.487 238 K HA 0.044 4.368 4.320 0.007 0.000 0.192 238 K C 0.351 177.002 176.600 0.086 0.000 1.027 238 K CA 0.349 56.648 56.287 0.021 0.000 1.054 238 K CB 0.270 32.756 32.500 -0.022 0.000 0.824 238 K HN 0.102 nan 8.250 nan 0.000 0.510 239 N N 0.215 118.939 118.700 0.040 0.000 2.599 239 N HA 0.053 4.797 4.740 0.007 0.000 0.309 239 N C 0.671 176.006 175.510 -0.291 0.000 1.743 239 N CA -0.019 53.019 53.050 -0.021 0.000 0.918 239 N CB 1.495 39.979 38.487 -0.005 0.000 1.339 239 N HN 0.164 nan 8.380 nan 0.000 0.493 240 G N 1.106 109.847 108.800 -0.097 0.000 2.469 240 G HA2 -0.253 3.711 3.960 0.007 0.000 0.220 240 G HA3 -0.253 3.711 3.960 0.007 0.000 0.220 240 G C 1.438 176.137 174.900 -0.335 0.000 1.136 240 G CA 0.612 45.634 45.100 -0.130 0.000 0.759 240 G HN 0.640 nan 8.290 nan 0.000 0.562 241 W N -0.005 120.972 121.300 -0.538 0.000 2.305 241 W HA -0.204 4.460 4.660 0.007 0.000 0.308 241 W C 2.030 178.317 176.519 -0.386 0.000 1.226 241 W CA 0.975 57.705 57.345 -1.024 0.000 1.253 241 W CB -1.202 27.679 29.460 -0.966 0.000 1.146 241 W HN 0.335 nan 8.180 nan 0.000 0.507 242 W N 3.907 124.284 121.300 -1.538 0.000 2.467 242 W HA -0.136 4.528 4.660 0.007 0.000 0.275 242 W C 2.890 179.042 176.519 -0.612 0.000 1.239 242 W CA 3.435 59.977 57.345 -1.338 0.000 1.266 242 W CB -0.400 28.024 29.460 -1.726 0.000 1.112 242 W HN -0.022 nan 8.180 nan 0.000 0.576 243 T N -1.469 112.732 114.554 -0.587 0.000 2.777 243 T HA -0.096 4.258 4.350 0.007 0.000 0.266 243 T C 1.978 176.282 174.700 -0.660 0.000 1.040 243 T CA 1.653 63.328 62.100 -0.709 0.000 1.141 243 T CB -1.013 67.629 68.868 -0.376 0.000 0.868 243 T HN 0.117 nan 8.240 nan 0.000 0.444 244 A N 1.754 124.327 122.820 -0.413 0.000 1.902 244 A HA -0.135 4.189 4.320 0.007 0.000 0.217 244 A C 2.230 179.639 177.584 -0.293 0.000 1.181 244 A CA 2.220 54.099 52.037 -0.262 0.000 0.623 244 A CB -1.380 17.598 19.000 -0.036 0.000 0.818 244 A HN 0.876 nan 8.150 nan 0.000 0.443 245 H N -0.140 118.683 119.070 -0.412 0.000 2.353 245 H HA 0.059 4.620 4.556 0.007 0.000 0.300 245 H C 2.042 177.026 175.328 -0.574 0.000 1.090 245 H CA 1.989 57.811 56.048 -0.377 0.000 1.327 245 H CB -0.284 29.338 29.762 -0.233 0.000 1.383 245 H HN 0.366 nan 8.280 nan 0.000 0.508 246 A N 0.780 122.917 122.820 -1.139 0.000 1.877 246 A HA -0.229 4.095 4.320 0.007 0.000 0.216 246 A C 2.412 179.508 177.584 -0.813 0.000 1.186 246 A CA 1.806 53.111 52.037 -1.221 0.000 0.620 246 A CB -0.860 17.117 19.000 -1.705 0.000 0.822 246 A HN 0.725 nan 8.150 nan 0.000 0.443 247 E N -0.874 118.920 120.200 -0.677 0.000 2.038 247 E HA -0.321 4.034 4.350 0.007 0.000 0.195 247 E C 2.228 178.621 176.600 -0.346 0.000 1.000 247 E CA 1.680 57.815 56.400 -0.441 0.000 0.803 247 E CB -0.194 29.291 29.700 -0.359 0.000 0.750 247 E HN 0.570 nan 8.360 nan 0.000 0.448 248 Q N 0.818 120.424 119.800 -0.324 0.000 2.061 248 Q HA -0.218 4.127 4.340 0.007 0.000 0.204 248 Q C 2.191 178.034 176.000 -0.261 0.000 0.984 248 Q CA 2.416 58.080 55.803 -0.233 0.000 0.846 248 Q CB -0.448 28.193 28.738 -0.161 0.000 0.902 248 Q HN 0.492 nan 8.270 nan 0.000 0.421 249 M N -1.003 118.360 119.600 -0.396 0.000 2.117 249 M HA -0.158 4.326 4.480 0.007 0.000 0.262 249 M C 1.563 177.682 176.300 -0.302 0.000 1.065 249 M CA 1.561 56.641 55.300 -0.368 0.000 1.114 249 M CB -0.068 32.197 32.600 -0.557 0.000 1.361 249 M HN 0.358 nan 8.290 nan 0.000 0.408 250 L N 0.168 121.180 121.223 -0.353 0.000 2.109 250 L HA -0.150 4.194 4.340 0.007 0.000 0.207 250 L C 2.438 179.207 176.870 -0.168 0.000 1.086 250 L CA 1.192 55.848 54.840 -0.306 0.000 0.760 250 L CB -0.496 41.306 42.059 -0.428 0.000 0.910 250 L HN 0.307 nan 8.230 nan 0.000 0.437 251 K N -0.010 120.297 120.400 -0.154 0.000 2.148 251 K HA -0.174 4.150 4.320 0.007 0.000 0.204 251 K C 1.919 178.471 176.600 -0.080 0.000 1.050 251 K CA 1.229 57.459 56.287 -0.096 0.000 0.942 251 K CB 0.010 32.452 32.500 -0.097 0.000 0.724 251 K HN 0.367 nan 8.250 nan 0.000 0.446 252 E N 0.583 120.724 120.200 -0.098 0.000 2.107 252 E HA -0.095 4.259 4.350 0.007 0.000 0.191 252 E C 1.838 178.400 176.600 -0.063 0.000 0.982 252 E CA 0.688 57.044 56.400 -0.074 0.000 0.809 252 E CB 0.084 29.736 29.700 -0.079 0.000 0.756 252 E HN 0.193 nan 8.360 nan 0.000 0.459 253 L N 0.325 121.500 121.223 -0.080 0.000 2.313 253 L HA -0.008 4.337 4.340 0.007 0.000 0.214 253 L C 0.209 177.064 176.870 -0.026 0.000 1.119 253 L CA 0.353 55.158 54.840 -0.058 0.000 0.809 253 L CB 0.513 42.524 42.059 -0.081 0.000 0.933 253 L HN -0.080 nan 8.230 nan 0.000 0.449 254 V N 0.031 119.933 119.914 -0.020 0.000 2.439 254 V HA 0.278 4.402 4.120 0.007 0.000 0.277 254 V C -2.462 173.629 176.094 -0.005 0.000 1.008 254 V CA -1.553 60.750 62.300 0.006 0.000 0.846 254 V CB 1.040 32.895 31.823 0.052 0.000 1.031 254 V HN -0.081 nan 8.190 nan 0.000 0.441 255 P HA 0.256 nan 4.420 nan 0.000 0.262 255 P C 1.103 178.397 177.300 -0.010 0.000 1.199 255 P CA 1.339 64.432 63.100 -0.012 0.000 0.763 255 P CB 0.664 32.358 31.700 -0.009 0.000 0.790 256 G N 1.803 110.594 108.800 -0.015 0.000 2.176 256 G HA2 -0.242 3.723 3.960 0.007 0.000 0.253 256 G HA3 -0.242 3.723 3.960 0.007 0.000 0.253 256 G C 0.246 175.134 174.900 -0.021 0.000 0.979 256 G CA -0.073 45.017 45.100 -0.017 0.000 0.641 256 G HN 0.653 nan 8.290 nan 0.000 0.530 257 V N 1.013 120.921 119.914 -0.011 0.000 2.872 257 V HA 0.539 4.663 4.120 0.007 0.000 0.307 257 V C 0.958 177.046 176.094 -0.010 0.000 1.072 257 V CA 0.739 63.040 62.300 0.003 0.000 1.148 257 V CB 1.146 33.010 31.823 0.069 0.000 0.954 257 V HN 1.563 nan 8.190 nan 0.000 0.490 258 A N 7.518 130.326 122.820 -0.020 0.000 2.303 258 A HA 0.798 5.122 4.320 0.007 0.000 0.317 258 A C -0.681 176.973 177.584 0.117 0.000 1.149 258 A CA -0.653 51.371 52.037 -0.022 0.000 0.822 258 A CB 0.774 19.651 19.000 -0.205 0.000 1.131 258 A HN 0.683 nan 8.150 nan 0.000 0.493 259 I N 2.841 123.474 120.570 0.105 0.000 2.534 259 I HA 0.210 4.384 4.170 0.007 0.000 0.288 259 I C -0.692 175.333 176.117 -0.153 0.000 1.077 259 I CA -0.709 60.636 61.300 0.074 0.000 1.051 259 I CB 1.761 39.756 38.000 -0.009 0.000 1.234 259 I HN 0.908 nan 8.210 nan 0.000 0.425 260 N N 3.850 122.409 118.700 -0.235 0.000 2.467 260 N HA 0.041 4.785 4.740 0.007 0.000 0.262 260 N C 0.885 176.095 175.510 -0.500 0.000 1.234 260 N CA -0.161 52.459 53.050 -0.718 0.000 0.952 260 N CB 1.081 39.228 38.487 -0.566 0.000 1.158 260 N HN 0.596 nan 8.380 nan 0.000 0.463 261 S N 1.006 116.401 115.700 -0.507 0.000 2.419 261 S HA -0.201 4.273 4.470 0.007 0.000 0.233 261 S C 1.668 175.935 174.600 -0.556 0.000 1.016 261 S CA 0.699 58.655 58.200 -0.406 0.000 0.974 261 S CB -0.366 62.674 63.200 -0.267 0.000 0.786 261 S HN 0.725 nan 8.310 nan 0.000 0.492 262 R N 0.421 120.583 120.500 -0.564 0.000 2.193 262 R HA -0.011 4.333 4.340 0.007 0.000 0.229 262 R C 2.195 178.209 176.300 -0.478 0.000 1.110 262 R CA 1.088 56.766 56.100 -0.703 0.000 0.988 262 R CB -0.445 29.592 30.300 -0.438 0.000 0.871 262 R HN 0.511 nan 8.270 nan 0.000 0.458 263 L N 0.800 121.787 121.223 -0.394 0.000 2.131 263 L HA -0.058 4.286 4.340 0.007 0.000 0.210 263 L C 0.263 176.899 176.870 -0.389 0.000 1.092 263 L CA 1.540 56.128 54.840 -0.419 0.000 0.759 263 L CB -0.085 41.590 42.059 -0.640 0.000 0.903 263 L HN -0.027 nan 8.230 nan 0.000 0.435 264 R N 0.809 121.081 120.500 -0.379 0.000 2.254 264 R HA 0.620 4.965 4.340 0.007 0.000 0.318 264 R C -0.565 175.608 176.300 -0.212 0.000 1.031 264 R CA 0.298 56.217 56.100 -0.302 0.000 0.905 264 R CB 1.086 31.210 30.300 -0.293 0.000 1.050 264 R HN 0.295 nan 8.270 nan 0.000 0.456 265 A N 2.678 125.412 122.820 -0.143 0.000 2.365 265 A HA 0.409 4.733 4.320 0.007 0.000 0.318 265 A C -0.469 177.105 177.584 -0.016 0.000 1.091 265 A CA -0.869 51.130 52.037 -0.062 0.000 0.763 265 A CB 1.227 20.205 19.000 -0.035 0.000 1.248 265 A HN 0.736 nan 8.150 nan 0.000 0.442 266 D N 0.462 120.883 120.400 0.034 0.000 2.506 266 D HA 0.211 4.855 4.640 0.007 0.000 0.272 266 D C -0.053 176.340 176.300 0.155 0.000 1.214 266 D CA -0.279 53.780 54.000 0.099 0.000 1.067 266 D CB 0.102 40.946 40.800 0.073 0.000 1.117 266 D HN 0.329 nan 8.370 nan 0.000 0.578 267 D N -0.825 119.704 120.400 0.214 0.000 2.190 267 D HA -0.143 4.501 4.640 0.007 0.000 0.200 267 D C 1.142 177.534 176.300 0.152 0.000 0.992 267 D CA 1.323 55.471 54.000 0.247 0.000 0.854 267 D CB 0.016 40.913 40.800 0.162 0.000 0.936 267 D HN 0.295 nan 8.370 nan 0.000 0.462 268 K N -0.877 119.585 120.400 0.103 0.000 2.358 268 K HA 0.317 4.641 4.320 0.007 0.000 0.197 268 K C 1.250 177.889 176.600 0.066 0.000 1.025 268 K CA 0.502 56.834 56.287 0.075 0.000 1.104 268 K CB 1.121 33.655 32.500 0.056 0.000 0.855 268 K HN 0.211 nan 8.250 nan 0.000 0.531 269 G N 1.569 110.411 108.800 0.069 0.000 2.175 269 G HA2 -0.229 3.736 3.960 0.007 0.000 0.244 269 G HA3 -0.229 3.736 3.960 0.007 0.000 0.244 269 G C -0.070 174.863 174.900 0.055 0.000 0.982 269 G CA -0.190 44.943 45.100 0.056 0.000 0.641 269 G HN 0.106 nan 8.290 nan 0.000 0.527 270 K N 1.196 121.631 120.400 0.059 0.000 2.368 270 K HA 0.559 4.883 4.320 0.007 0.000 0.282 270 K C 0.917 177.552 176.600 0.060 0.000 1.035 270 K CA -0.098 56.229 56.287 0.067 0.000 0.973 270 K CB 0.417 32.959 32.500 0.070 0.000 0.957 270 K HN 0.485 nan 8.250 nan 0.000 0.474 271 R N 1.886 122.437 120.500 0.084 0.000 2.668 271 R HA 0.350 4.694 4.340 0.007 0.000 0.279 271 R C 0.416 176.793 176.300 0.128 0.000 0.976 271 R CA -0.715 55.415 56.100 0.051 0.000 0.978 271 R CB 1.232 31.579 30.300 0.079 0.000 1.133 271 R HN 0.785 nan 8.270 nan 0.000 0.484 272 H N 0.193 119.210 119.070 -0.088 0.000 4.856 272 H HA -0.256 4.304 4.556 0.007 0.000 0.059 272 H C -0.380 174.705 175.328 -0.406 0.000 0.596 272 H CA 2.141 58.049 56.048 -0.232 0.000 0.946 272 H CB -0.989 28.696 29.762 -0.128 0.000 0.453 272 H HN 0.396 nan 8.280 nan 0.000 0.801 273 F N 3.545 123.509 119.950 0.022 0.000 2.421 273 F HA 0.275 4.806 4.527 0.007 0.000 0.337 273 F C 0.893 176.673 175.800 -0.034 0.000 1.105 273 F CA -0.509 57.453 58.000 -0.065 0.000 1.049 273 F CB 1.027 39.964 39.000 -0.105 0.000 1.139 273 F HN 0.213 nan 8.300 nan 0.000 0.479 274 D N 0.386 120.852 120.400 0.109 0.000 2.414 274 D HA 0.060 4.705 4.640 0.007 0.000 0.251 274 D C 0.913 177.261 176.300 0.080 0.000 1.252 274 D CA -0.433 53.608 54.000 0.068 0.000 0.999 274 D CB 0.468 41.287 40.800 0.032 0.000 1.093 274 D HN 0.344 nan 8.370 nan 0.000 0.515 275 S N -0.886 114.848 115.700 0.057 0.000 2.442 275 S HA -0.089 4.385 4.470 0.007 0.000 0.236 275 S C 0.882 175.506 174.600 0.040 0.000 1.007 275 S CA 0.441 58.669 58.200 0.048 0.000 0.965 275 S CB -0.423 62.801 63.200 0.040 0.000 0.773 275 S HN 0.455 nan 8.310 nan 0.000 0.504 276 N N 0.719 119.444 118.700 0.042 0.000 2.295 276 N HA 0.184 4.928 4.740 0.007 0.000 0.221 276 N C 0.991 176.532 175.510 0.052 0.000 1.129 276 N CA 0.557 53.630 53.050 0.039 0.000 0.836 276 N CB 0.589 39.096 38.487 0.033 0.000 1.040 276 N HN 0.436 nan 8.380 nan 0.000 0.494 277 G N 1.310 110.151 108.800 0.067 0.000 2.153 277 G HA2 -0.327 3.637 3.960 0.007 0.000 0.252 277 G HA3 -0.327 3.637 3.960 0.007 0.000 0.252 277 G C 0.037 175.034 174.900 0.161 0.000 0.994 277 G CA -0.078 45.068 45.100 0.076 0.000 0.698 277 G HN 0.345 nan 8.290 nan 0.000 0.521 278 R N -0.695 119.893 120.500 0.148 0.000 2.368 278 R HA 0.552 4.896 4.340 0.007 0.000 0.302 278 R C 0.235 176.562 176.300 0.045 0.000 1.002 278 R CA -0.998 55.173 56.100 0.118 0.000 0.929 278 R CB 1.404 31.738 30.300 0.056 0.000 1.073 278 R HN 0.202 nan 8.270 nan 0.000 0.464 279 L N 3.759 124.917 121.223 -0.108 0.000 2.462 279 L HA 0.151 4.495 4.340 0.007 0.000 0.272 279 L C -0.396 176.275 176.870 -0.330 0.000 1.166 279 L CA 0.904 55.412 54.840 -0.552 0.000 0.880 279 L CB 0.396 42.036 42.059 -0.698 0.000 1.142 279 L HN 0.554 nan 8.230 nan 0.000 0.473 280 M N 4.385 123.771 119.600 -0.358 0.000 2.342 280 M HA 0.602 5.086 4.480 0.007 0.000 0.332 280 M C 0.843 176.975 176.300 -0.279 0.000 1.166 280 M CA 0.273 55.425 55.300 -0.247 0.000 1.086 280 M CB 1.304 33.778 32.600 -0.210 0.000 1.541 280 M HN 0.906 nan 8.290 nan 0.000 0.462 281 G N 1.496 110.161 108.800 -0.224 0.000 2.741 281 G HA2 -0.184 3.780 3.960 0.007 0.000 0.222 281 G HA3 -0.184 3.780 3.960 0.007 0.000 0.222 281 G C -0.341 174.460 174.900 -0.165 0.000 1.364 281 G CA -0.279 44.685 45.100 -0.227 0.000 0.866 281 G HN 0.769 nan 8.290 nan 0.000 0.555 282 D N -0.435 119.885 120.400 -0.134 0.000 2.346 282 D HA 0.247 4.891 4.640 0.007 0.000 0.206 282 D C 0.726 177.118 176.300 0.152 0.000 1.001 282 D CA 2.103 56.102 54.000 -0.002 0.000 0.871 282 D CB 0.252 41.066 40.800 0.024 0.000 0.943 282 D HN 0.682 nan 8.370 nan 0.000 0.518 283 Y N -1.855 118.428 120.300 -0.029 0.000 2.604 283 Y HA 0.388 4.942 4.550 0.007 0.000 0.331 283 Y C -0.835 175.165 175.900 0.166 0.000 1.158 283 Y CA -1.327 56.844 58.100 0.118 0.000 1.056 283 Y CB 0.854 39.405 38.460 0.151 0.000 1.330 283 Y HN -0.394 nan 8.280 nan 0.000 0.457 284 E N 1.635 122.078 120.200 0.405 0.000 2.313 284 E HA 0.372 4.726 4.350 0.007 0.000 0.276 284 E C -0.586 176.364 176.600 0.583 0.000 1.031 284 E CA 0.336 56.914 56.400 0.297 0.000 0.857 284 E CB 1.379 31.251 29.700 0.287 0.000 1.040 284 E HN 0.805 nan 8.360 nan 0.000 0.408 285 S N 1.826 117.790 115.700 0.440 0.000 2.694 285 S HA 0.321 4.795 4.470 0.007 0.000 0.232 285 S C 0.580 175.477 174.600 0.495 0.000 1.017 285 S CA -0.253 58.314 58.200 0.611 0.000 1.139 285 S CB 0.382 63.894 63.200 0.521 0.000 1.247 285 S HN 0.436 nan 8.310 nan 0.000 0.452 286 G N 0.147 109.096 108.800 0.248 0.000 3.044 286 G HA2 0.205 4.169 3.960 0.007 0.000 0.223 286 G HA3 0.205 4.169 3.960 0.007 0.000 0.223 286 G C -0.139 174.771 174.900 0.017 0.000 1.123 286 G CA -0.270 44.813 45.100 -0.028 0.000 0.765 286 G HN 0.570 nan 8.290 nan 0.000 0.546 287 Y N 1.612 122.119 120.300 0.344 0.000 2.632 287 Y HA 0.336 4.890 4.550 0.008 0.000 0.336 287 Y C 0.460 176.588 175.900 0.380 0.000 1.237 287 Y CA -0.353 57.935 58.100 0.314 0.000 1.595 287 Y CB 0.370 39.027 38.460 0.329 0.000 1.508 287 Y HN 0.108 nan 8.280 nan 0.000 0.480 288 E N 3.449 123.910 120.200 0.434 0.000 2.114 288 E HA 0.334 4.688 4.350 0.007 0.000 0.266 288 E C -0.005 176.825 176.600 0.383 0.000 0.896 288 E CA -0.593 56.099 56.400 0.486 0.000 0.750 288 E CB 0.387 30.390 29.700 0.504 0.000 1.121 288 E HN 0.634 nan 8.360 nan 0.000 0.413 289 R N 2.025 122.728 120.500 0.337 0.000 3.863 289 R HA -0.232 4.113 4.340 0.007 0.000 0.313 289 R C -0.375 176.010 176.300 0.142 0.000 1.202 289 R CA 1.550 57.754 56.100 0.172 0.000 0.852 289 R CB -1.802 28.573 30.300 0.125 0.000 1.292 289 R HN 0.703 nan 8.270 nan 0.000 0.519 290 R N -0.645 119.978 120.500 0.204 0.000 2.764 290 R HA 0.775 5.119 4.340 0.007 0.000 0.270 290 R C -1.076 175.366 176.300 0.237 0.000 1.014 290 R CA -1.167 55.042 56.100 0.183 0.000 0.904 290 R CB 1.536 31.949 30.300 0.188 0.000 1.236 290 R HN -0.015 nan 8.270 nan 0.000 0.466 291 L N 0.848 122.124 121.223 0.088 0.000 2.409 291 L HA 0.595 4.939 4.340 0.007 0.000 0.262 291 L C -2.355 174.388 176.870 -0.212 0.000 0.992 291 L CA -2.408 52.322 54.840 -0.182 0.000 0.817 291 L CB 3.013 44.768 42.059 -0.507 0.000 1.350 291 L HN 0.588 nan 8.230 nan 0.000 0.411 292 P HA 0.004 nan 4.420 nan 0.000 0.271 292 P C -1.000 176.308 177.300 0.013 0.000 1.216 292 P CA -0.190 62.734 63.100 -0.293 0.000 0.776 292 P CB 0.690 32.016 31.700 -0.623 0.000 0.881 293 D N 3.920 124.347 120.400 0.046 0.000 2.450 293 D HA -0.010 4.634 4.640 0.007 0.000 0.247 293 D C -1.247 175.086 176.300 0.056 0.000 1.162 293 D CA -1.289 52.756 54.000 0.075 0.000 0.879 293 D CB 0.865 41.688 40.800 0.039 0.000 1.163 293 D HN 0.184 nan 8.370 nan 0.000 0.472 294 P HA -0.063 nan 4.420 nan 0.000 0.234 294 P C 1.124 178.438 177.300 0.022 0.000 1.167 294 P CA 0.307 63.423 63.100 0.027 0.000 0.763 294 P CB 0.546 32.212 31.700 -0.057 0.000 0.835 295 V N -0.258 119.659 119.914 0.005 0.000 2.908 295 V HA 0.097 4.222 4.120 0.007 0.000 0.240 295 V C 2.128 178.224 176.094 0.002 0.000 1.117 295 V CA 1.217 63.521 62.300 0.006 0.000 1.133 295 V CB -0.324 31.494 31.823 -0.008 0.000 0.857 295 V HN 0.023 nan 8.190 nan 0.000 0.478 296 K N -0.145 120.253 120.400 -0.002 0.000 2.352 296 K HA 0.099 4.423 4.320 0.007 0.000 0.194 296 K C 0.073 176.662 176.600 -0.018 0.000 1.038 296 K CA 0.490 56.773 56.287 -0.006 0.000 1.023 296 K CB 0.304 32.804 32.500 0.000 0.000 0.840 296 K HN 0.319 nan 8.250 nan 0.000 0.519 297 D N 1.026 121.407 120.400 -0.032 0.000 2.772 297 D HA 0.108 4.752 4.640 0.007 0.000 0.272 297 D C 0.853 177.070 176.300 -0.139 0.000 1.314 297 D CA 0.017 53.980 54.000 -0.063 0.000 0.835 297 D CB 0.410 41.181 40.800 -0.048 0.000 1.080 297 D HN 0.040 nan 8.370 nan 0.000 0.482 298 L N 0.674 121.814 121.223 -0.138 0.000 2.549 298 L HA -0.102 4.242 4.340 0.007 0.000 0.229 298 L C 2.511 179.195 176.870 -0.310 0.000 1.158 298 L CA 0.647 55.348 54.840 -0.231 0.000 0.842 298 L CB -0.284 41.676 42.059 -0.166 0.000 0.952 298 L HN 0.086 nan 8.230 nan 0.000 0.452 299 K N 0.617 120.860 120.400 -0.262 0.000 2.160 299 K HA -0.184 4.140 4.320 0.007 0.000 0.206 299 K C 1.856 177.971 176.600 -0.809 0.000 1.047 299 K CA 1.928 57.996 56.287 -0.366 0.000 0.930 299 K CB -0.934 31.467 32.500 -0.165 0.000 0.720 299 K HN 0.347 nan 8.250 nan 0.000 0.450 300 V N 0.842 120.324 119.914 -0.720 0.000 2.720 300 V HA -0.205 3.920 4.120 0.007 0.000 0.256 300 V C 2.410 178.018 176.094 -0.811 0.000 1.082 300 V CA 2.093 63.790 62.300 -1.005 0.000 1.101 300 V CB -1.518 29.783 31.823 -0.869 0.000 0.693 300 V HN 0.578 nan 8.190 nan 0.000 0.479 301 T N -1.925 112.315 114.554 -0.522 0.000 3.051 301 T HA -0.167 4.187 4.350 0.007 0.000 0.269 301 T C 1.710 176.275 174.700 -0.225 0.000 1.127 301 T CA 1.576 63.501 62.100 -0.292 0.000 1.107 301 T CB -0.562 68.013 68.868 -0.490 0.000 0.898 301 T HN 0.672 nan 8.240 nan 0.000 0.517 302 Q N 0.044 119.583 119.800 -0.435 0.000 2.432 302 Q HA 0.183 4.527 4.340 0.007 0.000 0.205 302 Q C -0.235 175.823 176.000 0.096 0.000 0.945 302 Q CA 0.138 55.843 55.803 -0.164 0.000 0.924 302 Q CB 0.097 28.751 28.738 -0.139 0.000 1.016 302 Q HN 0.927 nan 8.270 nan 0.000 0.503 303 W N -1.086 120.358 121.300 0.240 0.000 3.031 303 W HA 0.485 5.150 4.660 0.008 0.000 0.337 303 W C -1.156 175.598 176.519 0.392 0.000 1.187 303 W CA -1.310 56.199 57.345 0.272 0.000 1.166 303 W CB 0.460 30.077 29.460 0.262 0.000 1.437 303 W HN -0.316 nan 8.180 nan 0.000 0.551 304 D N 2.265 123.026 120.400 0.601 0.000 2.399 304 D HA 0.139 4.784 4.640 0.007 0.000 0.241 304 D C -0.033 176.770 176.300 0.839 0.000 1.133 304 D CA 0.914 55.230 54.000 0.526 0.000 0.890 304 D CB 0.562 41.546 40.800 0.307 0.000 1.201 304 D HN 0.576 nan 8.370 nan 0.000 0.432 305 W N 0.481 122.092 121.300 0.519 0.000 3.066 305 W HA 0.521 5.185 4.660 0.006 0.000 0.330 305 W C -1.499 175.338 176.519 0.531 0.000 1.253 305 W CA -0.870 56.847 57.345 0.621 0.000 1.187 305 W CB 1.036 30.887 29.460 0.652 0.000 1.434 305 W HN 0.316 nan 8.180 nan 0.000 0.572 306 E N 1.499 122.160 120.200 0.768 0.000 2.291 306 E HA 0.566 4.920 4.350 0.007 0.000 0.276 306 E C -1.432 175.582 176.600 0.689 0.000 0.896 306 E CA -0.436 56.258 56.400 0.490 0.000 0.774 306 E CB 2.189 32.227 29.700 0.564 0.000 1.227 306 E HN 0.673 nan 8.360 nan 0.000 0.413 307 A N 2.585 125.698 122.820 0.488 0.000 2.295 307 A HA 0.710 5.034 4.320 0.007 0.000 0.318 307 A C -0.267 177.573 177.584 0.426 0.000 1.134 307 A CA -0.520 51.849 52.037 0.553 0.000 0.827 307 A CB 0.510 19.793 19.000 0.472 0.000 1.136 307 A HN 0.773 nan 8.150 nan 0.000 0.493 308 C N 0.971 120.569 119.300 0.498 0.000 2.634 308 C HA 0.927 5.392 4.460 0.007 0.000 0.313 308 C C -0.426 174.850 174.990 0.477 0.000 1.198 308 C CA -0.838 58.490 59.018 0.517 0.000 1.605 308 C CB 0.194 28.345 27.740 0.685 0.000 2.196 308 C HN 1.106 nan 8.230 nan 0.000 0.486 309 M N 1.767 121.554 119.600 0.312 0.000 2.484 309 M HA 0.733 5.217 4.480 0.007 0.000 0.289 309 M C -0.323 175.797 176.300 -0.299 0.000 1.206 309 M CA -0.174 55.138 55.300 0.021 0.000 0.892 309 M CB 2.117 34.705 32.600 -0.020 0.000 1.712 309 M HN 0.822 nan 8.290 nan 0.000 0.462 310 T N -0.882 113.306 114.554 -0.611 0.000 2.902 310 T HA 0.569 4.924 4.350 0.007 0.000 0.280 310 T C 0.835 175.237 174.700 -0.496 0.000 0.992 310 T CA -0.850 60.802 62.100 -0.746 0.000 1.015 310 T CB 1.463 69.702 68.868 -1.049 0.000 1.044 310 T HN 0.729 nan 8.240 nan 0.000 0.520 311 I N 0.744 121.004 120.570 -0.516 0.000 2.296 311 I HA 0.121 4.295 4.170 0.007 0.000 0.242 311 I C -1.401 174.333 176.117 -0.639 0.000 1.087 311 I CA -0.376 60.623 61.300 -0.501 0.000 1.393 311 I CB -0.776 36.978 38.000 -0.411 0.000 1.093 311 I HN 0.474 nan 8.210 nan 0.000 0.421 312 P HA 0.002 nan 4.420 nan 0.000 0.297 312 P C 0.688 177.674 177.300 -0.523 0.000 1.303 312 P CA -0.025 62.595 63.100 -0.799 0.000 0.753 312 P CB 0.518 31.558 31.700 -1.100 0.000 1.281 313 E N -0.366 119.602 120.200 -0.387 0.000 2.031 313 E HA -0.174 4.180 4.350 0.007 0.000 0.193 313 E C 0.202 176.638 176.600 -0.273 0.000 0.994 313 E CA 1.497 57.748 56.400 -0.249 0.000 0.800 313 E CB -0.166 29.434 29.700 -0.167 0.000 0.752 313 E HN 0.277 nan 8.360 nan 0.000 0.447 314 N N 0.451 118.974 118.700 -0.296 0.000 2.700 314 N HA 0.032 4.776 4.740 0.007 0.000 0.242 314 N C -1.860 173.519 175.510 -0.218 0.000 1.541 314 N CA -0.073 52.828 53.050 -0.249 0.000 0.764 314 N CB 0.370 38.805 38.487 -0.087 0.000 1.319 314 N HN -0.102 nan 8.380 nan 0.000 0.518 315 Q N 0.721 120.291 119.800 -0.383 0.000 2.292 315 Q HA 0.282 4.626 4.340 0.007 0.000 0.270 315 Q C -0.050 175.766 176.000 -0.307 0.000 1.024 315 Q CA -0.347 55.347 55.803 -0.182 0.000 0.768 315 Q CB 1.375 30.041 28.738 -0.120 0.000 1.250 315 Q HN 0.446 nan 8.270 nan 0.000 0.447 316 W N 1.564 122.802 121.300 -0.103 0.000 2.922 316 W HA 0.267 4.932 4.660 0.007 0.000 0.260 316 W C 1.346 177.781 176.519 -0.141 0.000 1.088 316 W CA 0.322 57.459 57.345 -0.348 0.000 1.694 316 W CB 0.047 28.999 29.460 -0.845 0.000 1.064 316 W HN 0.661 nan 8.180 nan 0.000 0.611 317 G N -0.202 108.683 108.800 0.142 0.000 2.634 317 G HA2 0.084 4.049 3.960 0.007 0.000 0.255 317 G HA3 0.084 4.049 3.960 0.007 0.000 0.255 317 G C -1.433 173.749 174.900 0.470 0.000 1.205 317 G CA -0.562 44.739 45.100 0.335 0.000 0.884 317 G HN 0.054 nan 8.290 nan 0.000 0.549 318 Y N 1.195 121.782 120.300 0.479 0.000 2.569 318 Y HA 0.200 4.754 4.550 0.007 0.000 0.332 318 Y C 0.346 176.478 175.900 0.386 0.000 1.120 318 Y CA -0.021 58.303 58.100 0.373 0.000 1.416 318 Y CB 0.084 38.716 38.460 0.287 0.000 1.210 318 Y HN 0.501 nan 8.280 nan 0.000 0.528 319 H N 7.106 125.960 119.070 -0.361 0.000 2.495 319 H HA 0.224 4.784 4.556 0.007 0.000 0.348 319 H C 0.259 175.194 175.328 -0.655 0.000 1.113 319 H CA -0.585 55.327 56.048 -0.226 0.000 1.195 319 H CB 1.790 31.632 29.762 0.134 0.000 1.521 319 H HN 0.910 nan 8.280 nan 0.000 0.509 320 K N 2.014 122.268 120.400 -0.243 0.000 2.418 320 K HA 0.000 4.325 4.320 0.007 0.000 0.195 320 K C -0.246 176.420 176.600 0.109 0.000 1.035 320 K CA 0.535 56.758 56.287 -0.108 0.000 1.003 320 K CB 0.666 33.237 32.500 0.118 0.000 0.793 320 K HN 0.122 nan 8.250 nan 0.000 0.494 321 D N 0.002 120.650 120.400 0.414 0.000 2.432 321 D HA 0.089 4.733 4.640 0.007 0.000 0.265 321 D C -0.663 175.782 176.300 0.242 0.000 1.160 321 D CA -0.702 53.463 54.000 0.275 0.000 0.911 321 D CB 0.195 41.149 40.800 0.256 0.000 1.052 321 D HN 0.128 nan 8.370 nan 0.000 0.508 322 W N 1.709 122.972 121.300 -0.061 0.000 2.937 322 W HA -0.006 4.658 4.660 0.007 0.000 0.245 322 W C 2.217 178.667 176.519 -0.115 0.000 1.306 322 W CA 0.318 57.587 57.345 -0.127 0.000 1.470 322 W CB -0.527 28.869 29.460 -0.107 0.000 1.132 322 W HN 0.429 nan 8.180 nan 0.000 0.675 323 S N -0.634 115.137 115.700 0.119 0.000 2.555 323 S HA -0.089 4.386 4.470 0.007 0.000 0.230 323 S C 1.589 176.185 174.600 -0.007 0.000 0.978 323 S CA 0.677 58.904 58.200 0.044 0.000 0.934 323 S CB -0.552 62.679 63.200 0.051 0.000 0.766 323 S HN 0.290 nan 8.310 nan 0.000 0.533 324 L N 1.693 122.890 121.223 -0.042 0.000 2.478 324 L HA 0.198 4.542 4.340 0.007 0.000 0.223 324 L C 1.147 177.952 176.870 -0.108 0.000 1.140 324 L CA 0.377 55.171 54.840 -0.078 0.000 0.842 324 L CB -0.520 41.470 42.059 -0.115 0.000 0.953 324 L HN 0.558 nan 8.230 nan 0.000 0.452 325 S N -2.786 112.831 115.700 -0.139 0.000 2.638 325 S HA 0.328 4.802 4.470 0.007 0.000 0.274 325 S C -0.994 173.531 174.600 -0.124 0.000 1.157 325 S CA -0.809 57.310 58.200 -0.135 0.000 0.826 325 S CB 1.318 64.399 63.200 -0.199 0.000 1.139 325 S HN 0.038 nan 8.310 nan 0.000 0.474 326 Y N 1.571 121.764 120.300 -0.179 0.000 2.610 326 Y HA 0.457 5.011 4.550 0.007 0.000 0.332 326 Y C -0.534 175.224 175.900 -0.236 0.000 1.201 326 Y CA 0.051 58.052 58.100 -0.166 0.000 1.465 326 Y CB 0.420 38.797 38.460 -0.137 0.000 1.283 326 Y HN 0.563 nan 8.280 nan 0.000 0.563 327 V N 7.727 127.004 119.914 -1.062 0.000 2.384 327 V HA 0.240 4.364 4.120 0.007 0.000 0.287 327 V C -0.308 175.151 176.094 -1.059 0.000 1.020 327 V CA -1.312 60.462 62.300 -0.878 0.000 0.850 327 V CB 1.236 32.752 31.823 -0.512 0.000 0.987 327 V HN 0.665 nan 8.190 nan 0.000 0.436 328 K N 2.949 122.961 120.400 -0.647 0.000 2.448 328 K HA 0.245 4.570 4.320 0.007 0.000 0.278 328 K C 0.709 177.172 176.600 -0.228 0.000 1.009 328 K CA -0.054 56.038 56.287 -0.324 0.000 0.995 328 K CB 0.533 32.923 32.500 -0.183 0.000 0.917 328 K HN 0.875 nan 8.250 nan 0.000 0.481 329 T N 0.032 114.523 114.554 -0.105 0.000 2.849 329 T HA 0.145 4.499 4.350 0.007 0.000 0.284 329 T C -1.834 172.838 174.700 -0.046 0.000 1.004 329 T CA -1.837 60.231 62.100 -0.053 0.000 1.021 329 T CB 0.967 69.839 68.868 0.007 0.000 1.013 329 T HN 0.235 nan 8.240 nan 0.000 0.527 330 P HA -0.010 nan 4.420 nan 0.000 0.215 330 P C 1.597 178.861 177.300 -0.060 0.000 1.153 330 P CA 0.975 64.053 63.100 -0.036 0.000 0.853 330 P CB -0.118 31.579 31.700 -0.004 0.000 0.788 331 I N -0.503 120.048 120.570 -0.031 0.000 2.315 331 I HA -0.216 3.959 4.170 0.007 0.000 0.248 331 I C 2.234 178.336 176.117 -0.026 0.000 1.117 331 I CA 1.461 62.751 61.300 -0.017 0.000 1.404 331 I CB -0.639 37.388 38.000 0.045 0.000 1.071 331 I HN -0.003 nan 8.210 nan 0.000 0.419 332 E N 0.322 120.506 120.200 -0.027 0.000 2.110 332 E HA -0.176 4.178 4.350 0.007 0.000 0.193 332 E C 2.297 178.841 176.600 -0.094 0.000 0.988 332 E CA 1.290 57.662 56.400 -0.047 0.000 0.804 332 E CB 0.003 29.707 29.700 0.007 0.000 0.745 332 E HN 0.307 nan 8.360 nan 0.000 0.458 333 V N 1.112 120.966 119.914 -0.101 0.000 2.379 333 V HA -0.215 3.909 4.120 0.007 0.000 0.245 333 V C 2.184 178.187 176.094 -0.152 0.000 1.044 333 V CA 1.322 63.549 62.300 -0.122 0.000 1.036 333 V CB -0.330 31.422 31.823 -0.118 0.000 0.664 333 V HN 0.251 nan 8.190 nan 0.000 0.453 334 I N 0.247 120.710 120.570 -0.178 0.000 2.226 334 I HA -0.261 3.913 4.170 0.007 0.000 0.245 334 I C 2.498 178.466 176.117 -0.248 0.000 1.100 334 I CA 1.891 63.030 61.300 -0.268 0.000 1.374 334 I CB -0.500 37.212 38.000 -0.479 0.000 1.057 334 I HN 0.401 nan 8.210 nan 0.000 0.413 335 D N 1.279 121.493 120.400 -0.310 0.000 2.116 335 D HA -0.230 4.415 4.640 0.007 0.000 0.193 335 D C 2.292 178.330 176.300 -0.436 0.000 0.998 335 D CA 1.655 55.225 54.000 -0.716 0.000 0.836 335 D CB 0.056 40.478 40.800 -0.631 0.000 0.951 335 D HN 0.325 nan 8.370 nan 0.000 0.449 336 R N -0.079 120.272 120.500 -0.248 0.000 2.115 336 R HA -0.012 4.332 4.340 0.007 0.000 0.230 336 R C 2.653 178.852 176.300 -0.169 0.000 1.111 336 R CA 0.573 56.569 56.100 -0.174 0.000 0.976 336 R CB -0.086 30.136 30.300 -0.129 0.000 0.870 336 R HN 0.324 nan 8.270 nan 0.000 0.445 337 I N 0.173 120.643 120.570 -0.167 0.000 2.113 337 I HA -0.284 3.890 4.170 0.007 0.000 0.238 337 I C 2.184 178.213 176.117 -0.147 0.000 1.070 337 I CA 1.378 62.598 61.300 -0.134 0.000 1.332 337 I CB -0.380 37.551 38.000 -0.115 0.000 1.044 337 I HN -0.034 nan 8.210 nan 0.000 0.402 338 V N 0.333 120.138 119.914 -0.182 0.000 2.407 338 V HA -0.344 3.780 4.120 0.007 0.000 0.248 338 V C 2.410 178.257 176.094 -0.411 0.000 1.055 338 V CA 2.280 64.473 62.300 -0.178 0.000 1.049 338 V CB -1.143 30.677 31.823 -0.004 0.000 0.662 338 V HN 0.515 nan 8.190 nan 0.000 0.455 339 H N 0.488 119.047 119.070 -0.852 0.000 2.265 339 H HA -0.255 4.306 4.556 0.008 0.000 0.295 339 H C 2.281 177.460 175.328 -0.249 0.000 1.084 339 H CA 1.921 57.470 56.048 -0.832 0.000 1.261 339 H CB -0.045 29.390 29.762 -0.545 0.000 1.360 339 H HN 0.402 nan 8.280 nan 0.000 0.487 340 A N 0.156 122.995 122.820 0.031 0.000 1.883 340 A HA -0.178 4.147 4.320 0.007 0.000 0.217 340 A C 2.676 180.238 177.584 -0.036 0.000 1.186 340 A CA 1.966 54.015 52.037 0.020 0.000 0.624 340 A CB -0.960 17.944 19.000 -0.160 0.000 0.822 340 A HN 0.356 nan 8.150 nan 0.000 0.444 341 V N 0.969 120.848 119.914 -0.057 0.000 2.427 341 V HA -0.218 3.906 4.120 0.007 0.000 0.248 341 V C 2.905 179.059 176.094 0.100 0.000 1.051 341 V CA 2.222 64.513 62.300 -0.015 0.000 1.048 341 V CB -0.942 30.875 31.823 -0.010 0.000 0.666 341 V HN 0.831 nan 8.190 nan 0.000 0.456 342 S N -0.422 115.351 115.700 0.123 0.000 2.469 342 S HA -0.110 4.364 4.470 0.007 0.000 0.238 342 S C 1.525 176.343 174.600 0.364 0.000 0.998 342 S CA 1.405 59.751 58.200 0.243 0.000 0.957 342 S CB -0.425 62.919 63.200 0.240 0.000 0.764 342 S HN 0.588 nan 8.310 nan 0.000 0.514 343 M N 0.678 120.480 119.600 0.336 0.000 2.576 343 M HA 0.342 4.826 4.480 0.007 0.000 0.322 343 M C 1.082 177.632 176.300 0.416 0.000 1.184 343 M CA 0.300 55.815 55.300 0.358 0.000 0.967 343 M CB 0.875 33.715 32.600 0.400 0.000 1.372 343 M HN 0.500 nan 8.290 nan 0.000 0.509 344 G N 0.745 109.718 108.800 0.289 0.000 2.147 344 G HA2 -0.172 3.792 3.960 0.007 0.000 0.244 344 G HA3 -0.172 3.792 3.960 0.007 0.000 0.244 344 G C 0.050 174.855 174.900 -0.158 0.000 1.005 344 G CA -0.038 45.173 45.100 0.185 0.000 0.713 344 G HN 0.633 nan 8.290 nan 0.000 0.515 345 G N -0.864 107.598 108.800 -0.564 0.000 2.537 345 G HA2 0.622 4.587 3.960 0.007 0.000 0.308 345 G HA3 0.622 4.587 3.960 0.007 0.000 0.308 345 G C -0.491 173.987 174.900 -0.702 0.000 1.237 345 G CA -0.751 43.502 45.100 -1.411 0.000 0.968 345 G HN 0.241 nan 8.290 nan 0.000 0.481 346 N N -0.536 117.843 118.700 -0.534 0.000 2.493 346 N HA 0.645 5.389 4.740 0.007 0.000 0.275 346 N C -0.301 175.106 175.510 -0.172 0.000 1.186 346 N CA -0.341 52.568 53.050 -0.235 0.000 0.978 346 N CB 1.607 40.011 38.487 -0.139 0.000 1.184 346 N HN 0.461 nan 8.380 nan 0.000 0.487 347 M N 0.913 120.471 119.600 -0.071 0.000 2.393 347 M HA 0.507 4.991 4.480 0.007 0.000 0.299 347 M C -1.992 174.290 176.300 -0.031 0.000 1.103 347 M CA -0.799 54.488 55.300 -0.022 0.000 0.910 347 M CB 1.652 34.222 32.600 -0.049 0.000 1.659 347 M HN 0.169 nan 8.290 nan 0.000 0.445 348 V N 5.282 125.209 119.914 0.023 0.000 2.407 348 V HA 0.580 4.704 4.120 0.007 0.000 0.291 348 V C -0.802 175.354 176.094 0.103 0.000 1.018 348 V CA -0.896 61.383 62.300 -0.034 0.000 0.842 348 V CB 1.517 33.294 31.823 -0.077 0.000 0.996 348 V HN 0.687 nan 8.190 nan 0.000 0.426 349 V N 4.308 124.256 119.914 0.057 0.000 2.383 349 V HA 0.320 4.444 4.120 0.007 0.000 0.275 349 V C 0.284 176.441 176.094 0.105 0.000 1.036 349 V CA -0.472 61.846 62.300 0.030 0.000 0.889 349 V CB 1.479 33.276 31.823 -0.043 0.000 0.985 349 V HN 0.950 nan 8.190 nan 0.000 0.459 350 N N 3.628 122.356 118.700 0.047 0.000 2.524 350 N HA 0.529 5.273 4.740 0.007 0.000 0.283 350 N C -1.275 174.143 175.510 -0.153 0.000 1.142 350 N CA -0.086 53.088 53.050 0.207 0.000 0.984 350 N CB 0.643 39.257 38.487 0.211 0.000 1.155 350 N HN 0.412 nan 8.380 nan 0.000 0.467 351 F N 0.160 120.301 119.950 0.317 0.000 2.565 351 F HA 0.491 5.022 4.527 0.007 0.000 0.313 351 F C 0.758 176.780 175.800 0.369 0.000 1.091 351 F CA -0.976 57.219 58.000 0.324 0.000 0.915 351 F CB 2.521 41.721 39.000 0.333 0.000 1.208 351 F HN 0.530 nan 8.300 nan 0.000 0.453 352 G N 3.271 112.374 108.800 0.505 0.000 3.039 352 G HA2 0.555 4.519 3.960 0.007 0.000 0.329 352 G HA3 0.555 4.519 3.960 0.007 0.000 0.329 352 G C -3.105 171.986 174.900 0.318 0.000 1.361 352 G CA -1.653 43.731 45.100 0.472 0.000 1.088 352 G HN 0.193 nan 8.290 nan 0.000 0.501 353 P HA 0.046 nan 4.420 nan 0.000 0.269 353 P C 0.354 177.521 177.300 -0.223 0.000 1.215 353 P CA 0.005 62.747 63.100 -0.597 0.000 0.780 353 P CB 0.739 31.595 31.700 -1.407 0.000 0.898 354 Q N 0.971 120.531 119.800 -0.401 0.000 2.474 354 Q HA 0.158 4.502 4.340 0.007 0.000 0.256 354 Q C 1.607 177.566 176.000 -0.068 0.000 1.048 354 Q CA 0.001 55.500 55.803 -0.506 0.000 0.922 354 Q CB 0.187 28.594 28.738 -0.552 0.000 1.288 354 Q HN 0.466 nan 8.270 nan 0.000 0.484 355 A N 2.044 124.772 122.820 -0.154 0.000 1.927 355 A HA -0.273 4.051 4.320 0.007 0.000 0.220 355 A C 1.470 178.955 177.584 -0.164 0.000 1.185 355 A CA 2.273 54.244 52.037 -0.110 0.000 0.639 355 A CB -0.716 18.191 19.000 -0.156 0.000 0.820 355 A HN 0.946 nan 8.150 nan 0.000 0.451 356 D N -2.007 118.300 120.400 -0.154 0.000 2.371 356 D HA 0.218 4.862 4.640 0.007 0.000 0.221 356 D C 1.199 177.473 176.300 -0.044 0.000 0.986 356 D CA 1.195 55.116 54.000 -0.132 0.000 0.899 356 D CB -0.741 39.994 40.800 -0.109 0.000 0.902 356 D HN 1.055 nan 8.370 nan 0.000 0.530 357 G N -0.094 108.736 108.800 0.050 0.000 2.141 357 G HA2 -0.236 3.728 3.960 0.007 0.000 0.231 357 G HA3 -0.236 3.728 3.960 0.007 0.000 0.231 357 G C -0.273 174.700 174.900 0.122 0.000 0.984 357 G CA 0.147 45.329 45.100 0.136 0.000 0.660 357 G HN 0.602 nan 8.290 nan 0.000 0.525 358 D N -0.763 119.579 120.400 -0.096 0.000 2.384 358 D HA 0.712 5.356 4.640 0.007 0.000 0.250 358 D C -0.134 175.913 176.300 -0.420 0.000 1.029 358 D CA -0.734 53.189 54.000 -0.128 0.000 0.990 358 D CB 0.705 41.480 40.800 -0.041 0.000 1.175 358 D HN -0.033 nan 8.370 nan 0.000 0.532 359 F N 0.869 120.677 119.950 -0.235 0.000 2.421 359 F HA 0.347 4.878 4.527 0.007 0.000 0.337 359 F C 1.074 176.797 175.800 -0.128 0.000 1.105 359 F CA -1.022 56.846 58.000 -0.219 0.000 1.049 359 F CB 1.002 39.843 39.000 -0.266 0.000 1.139 359 F HN 0.167 nan 8.300 nan 0.000 0.479 360 R N 4.488 125.024 120.500 0.060 0.000 2.758 360 R HA 0.061 4.405 4.340 0.007 0.000 0.263 360 R C -2.121 174.185 176.300 0.009 0.000 1.010 360 R CA -0.874 55.223 56.100 -0.004 0.000 1.114 360 R CB -0.127 30.113 30.300 -0.099 0.000 0.985 360 R HN 0.329 nan 8.270 nan 0.000 0.439 361 P HA -0.113 nan 4.420 nan 0.000 0.221 361 P C 0.222 177.531 177.300 0.016 0.000 1.150 361 P CA 1.164 64.267 63.100 0.005 0.000 0.800 361 P CB 0.233 31.933 31.700 0.000 0.000 0.787 362 E N 0.703 120.895 120.200 -0.013 0.000 2.077 362 E HA -0.173 4.182 4.350 0.007 0.000 0.193 362 E C 2.108 178.780 176.600 0.119 0.000 0.989 362 E CA 1.270 57.708 56.400 0.063 0.000 0.800 362 E CB -0.592 29.180 29.700 0.120 0.000 0.746 362 E HN 0.443 nan 8.360 nan 0.000 0.452 363 E N 0.516 120.788 120.200 0.121 0.000 2.072 363 E HA -0.122 4.233 4.350 0.007 0.000 0.190 363 E C 1.917 178.640 176.600 0.206 0.000 0.982 363 E CA 0.799 57.345 56.400 0.244 0.000 0.803 363 E CB -0.005 29.946 29.700 0.418 0.000 0.755 363 E HN 0.132 nan 8.360 nan 0.000 0.453 364 K N 0.605 121.058 120.400 0.088 0.000 2.097 364 K HA -0.117 4.207 4.320 0.007 0.000 0.206 364 K C 2.130 178.746 176.600 0.026 0.000 1.049 364 K CA 1.122 57.409 56.287 0.001 0.000 0.933 364 K CB -0.097 32.394 32.500 -0.016 0.000 0.717 364 K HN 0.038 nan 8.250 nan 0.000 0.442 365 A N 1.027 123.875 122.820 0.047 0.000 1.898 365 A HA -0.193 4.131 4.320 0.007 0.000 0.216 365 A C 2.110 179.729 177.584 0.059 0.000 1.181 365 A CA 1.499 53.564 52.037 0.046 0.000 0.620 365 A CB -0.417 18.610 19.000 0.045 0.000 0.819 365 A HN 0.241 nan 8.150 nan 0.000 0.442 366 M N 0.446 120.094 119.600 0.080 0.000 2.080 366 M HA -0.086 4.398 4.480 0.007 0.000 0.260 366 M C 2.161 178.522 176.300 0.101 0.000 1.068 366 M CA 1.948 57.293 55.300 0.075 0.000 1.109 366 M CB -0.710 31.922 32.600 0.052 0.000 1.342 366 M HN 0.369 nan 8.290 nan 0.000 0.405 367 A N -1.439 121.468 122.820 0.145 0.000 1.902 367 A HA -0.142 4.183 4.320 0.007 0.000 0.217 367 A C 2.205 179.817 177.584 0.048 0.000 1.181 367 A CA 2.273 54.375 52.037 0.107 0.000 0.623 367 A CB -1.382 17.609 19.000 -0.015 0.000 0.818 367 A HN 0.587 nan 8.150 nan 0.000 0.443 368 T N 0.272 114.845 114.554 0.031 0.000 2.737 368 T HA 0.001 4.355 4.350 0.007 0.000 0.265 368 T C 2.242 176.979 174.700 0.062 0.000 1.038 368 T CA 1.554 63.673 62.100 0.031 0.000 1.144 368 T CB -0.445 68.434 68.868 0.018 0.000 0.866 368 T HN 0.587 nan 8.240 nan 0.000 0.434 369 A N 1.111 123.973 122.820 0.070 0.000 1.902 369 A HA -0.010 4.315 4.320 0.007 0.000 0.217 369 A C 2.292 179.954 177.584 0.130 0.000 1.181 369 A CA 1.180 53.272 52.037 0.092 0.000 0.623 369 A CB -0.763 18.279 19.000 0.070 0.000 0.818 369 A HN 0.521 nan 8.150 nan 0.000 0.443 370 I N -0.417 120.220 120.570 0.110 0.000 2.252 370 I HA -0.185 3.989 4.170 0.007 0.000 0.245 370 I C 2.720 178.955 176.117 0.195 0.000 1.102 370 I CA 1.078 62.462 61.300 0.139 0.000 1.385 370 I CB -0.701 37.356 38.000 0.096 0.000 1.064 370 I HN 0.403 nan 8.210 nan 0.000 0.414 371 G N 1.027 109.908 108.800 0.135 0.000 2.440 371 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 371 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 371 G C 1.745 176.718 174.900 0.122 0.000 1.154 371 G CA 0.607 45.776 45.100 0.116 0.000 0.767 371 G HN 0.318 nan 8.290 nan 0.000 0.552 372 K N -0.944 119.533 120.400 0.128 0.000 2.057 372 K HA -0.113 4.212 4.320 0.007 0.000 0.206 372 K C 2.159 178.854 176.600 0.158 0.000 1.050 372 K CA 1.111 57.465 56.287 0.111 0.000 0.935 372 K CB -0.235 32.331 32.500 0.109 0.000 0.715 372 K HN 0.484 nan 8.250 nan 0.000 0.439 373 W N 1.369 122.714 121.300 0.075 0.000 2.381 373 W HA -0.135 4.529 4.660 0.006 0.000 0.301 373 W C 1.916 178.513 176.519 0.130 0.000 1.205 373 W CA 1.027 58.463 57.345 0.151 0.000 1.285 373 W CB 0.097 29.646 29.460 0.150 0.000 1.133 373 W HN -0.083 nan 8.180 nan 0.000 0.521 374 M N 0.275 120.080 119.600 0.342 0.000 2.213 374 M HA -0.181 4.303 4.480 0.007 0.000 0.263 374 M C 1.713 178.017 176.300 0.006 0.000 1.062 374 M CA 1.624 57.024 55.300 0.166 0.000 1.105 374 M CB -1.969 30.761 32.600 0.217 0.000 1.385 374 M HN 0.187 nan 8.290 nan 0.000 0.417 375 N N 0.606 119.300 118.700 -0.010 0.000 2.120 375 N HA -0.128 4.616 4.740 0.007 0.000 0.188 375 N C 1.747 177.126 175.510 -0.220 0.000 1.024 375 N CA 1.422 54.428 53.050 -0.072 0.000 0.852 375 N CB 0.090 38.545 38.487 -0.054 0.000 1.003 375 N HN 0.298 nan 8.380 nan 0.000 0.424 376 R N -1.730 118.527 120.500 -0.404 0.000 2.093 376 R HA -0.007 4.337 4.340 0.007 0.000 0.224 376 R C 0.824 176.566 176.300 -0.930 0.000 1.101 376 R CA 1.156 56.798 56.100 -0.762 0.000 0.979 376 R CB -0.020 29.559 30.300 -1.201 0.000 0.877 376 R HN 0.398 nan 8.270 nan 0.000 0.441 377 Y N -1.699 118.222 120.300 -0.632 0.000 2.527 377 Y HA 0.298 4.852 4.550 0.007 0.000 0.247 377 Y C 1.910 177.473 175.900 -0.561 0.000 1.138 377 Y CA -0.237 57.395 58.100 -0.780 0.000 1.228 377 Y CB 0.316 37.834 38.460 -1.569 0.000 1.252 377 Y HN 0.057 nan 8.280 nan 0.000 0.531 378 G N 0.501 109.142 108.800 -0.266 0.000 2.501 378 G HA2 -0.287 3.678 3.960 0.007 0.000 0.220 378 G HA3 -0.287 3.678 3.960 0.007 0.000 0.220 378 G C 1.691 176.474 174.900 -0.196 0.000 1.114 378 G CA 0.802 45.759 45.100 -0.238 0.000 0.757 378 G HN 0.318 nan 8.290 nan 0.000 0.559 379 K N 0.421 120.721 120.400 -0.167 0.000 2.360 379 K HA 0.084 4.408 4.320 0.007 0.000 0.201 379 K C 2.274 178.589 176.600 -0.476 0.000 1.046 379 K CA 0.935 57.112 56.287 -0.184 0.000 0.945 379 K CB -0.125 32.279 32.500 -0.160 0.000 0.750 379 K HN 0.262 nan 8.250 nan 0.000 0.464 380 A N -0.168 122.293 122.820 -0.600 0.000 2.308 380 A HA 0.134 4.458 4.320 0.007 0.000 0.217 380 A C 1.359 178.799 177.584 -0.240 0.000 1.216 380 A CA 0.037 51.631 52.037 -0.738 0.000 0.864 380 A CB 0.451 19.110 19.000 -0.568 0.000 0.902 380 A HN 0.116 nan 8.150 nan 0.000 0.499 381 V N -1.930 117.844 119.914 -0.232 0.000 2.950 381 V HA 0.117 4.241 4.120 0.007 0.000 0.231 381 V C 0.376 176.370 176.094 -0.167 0.000 1.205 381 V CA -0.022 62.156 62.300 -0.204 0.000 1.239 381 V CB -0.818 30.817 31.823 -0.314 0.000 1.050 381 V HN 0.419 nan 8.190 nan 0.000 0.498 382 Y N 0.970 121.273 120.300 0.005 0.000 2.620 382 Y HA 0.389 4.943 4.550 0.007 0.000 0.330 382 Y C 1.195 177.108 175.900 0.022 0.000 1.186 382 Y CA 0.125 58.231 58.100 0.010 0.000 1.467 382 Y CB -0.415 38.045 38.460 0.000 0.000 1.262 382 Y HN 0.393 nan 8.280 nan 0.000 0.550 383 A N 0.566 123.503 122.820 0.195 0.000 2.847 383 A HA -0.248 4.076 4.320 0.007 0.000 0.263 383 A C 0.211 177.871 177.584 0.126 0.000 1.391 383 A CA 0.648 52.766 52.037 0.135 0.000 0.866 383 A CB -2.154 16.922 19.000 0.128 0.000 1.057 383 A HN 0.663 nan 8.150 nan 0.000 0.673 384 C N -0.588 118.781 119.300 0.116 0.000 2.423 384 C HA 0.928 5.392 4.460 0.007 0.000 0.378 384 C C 0.416 175.478 174.990 0.119 0.000 1.244 384 C CA -0.023 59.075 59.018 0.133 0.000 1.978 384 C CB 1.661 29.485 27.740 0.140 0.000 2.252 384 C HN 0.753 nan 8.230 nan 0.000 0.526 385 D N -2.146 118.341 120.400 0.143 0.000 2.665 385 D HA 0.211 4.855 4.640 0.007 0.000 0.287 385 D C -1.408 175.023 176.300 0.218 0.000 1.266 385 D CA -0.456 53.643 54.000 0.165 0.000 0.830 385 D CB 0.798 41.691 40.800 0.155 0.000 1.356 385 D HN 0.469 nan 8.370 nan 0.000 0.437 386 Y N 1.155 121.528 120.300 0.122 0.000 2.904 386 Y HA 0.247 4.802 4.550 0.007 0.000 0.336 386 Y C 0.690 176.665 175.900 0.123 0.000 1.263 386 Y CA 0.918 59.100 58.100 0.136 0.000 1.547 386 Y CB 0.699 39.239 38.460 0.133 0.000 1.272 386 Y HN 0.347 nan 8.280 nan 0.000 0.596 387 A N 4.151 126.752 122.820 -0.364 0.000 2.252 387 A HA 0.362 4.686 4.320 0.007 0.000 0.213 387 A C 1.725 179.071 177.584 -0.396 0.000 1.188 387 A CA 0.477 52.327 52.037 -0.311 0.000 0.863 387 A CB -0.800 18.047 19.000 -0.255 0.000 0.893 387 A HN 1.830 nan 8.150 nan 0.000 0.495 388 G N -1.644 106.506 108.800 -1.083 0.000 2.148 388 G HA2 -0.242 3.722 3.960 0.007 0.000 0.254 388 G HA3 -0.242 3.722 3.960 0.007 0.000 0.254 388 G C -0.165 174.657 174.900 -0.131 0.000 0.981 388 G CA 0.316 45.046 45.100 -0.618 0.000 0.670 388 G HN 0.287 nan 8.290 nan 0.000 0.528 389 F N 1.391 121.095 119.950 -0.409 0.000 2.404 389 F HA 0.470 5.000 4.527 0.005 0.000 0.339 389 F C 1.010 176.741 175.800 -0.114 0.000 1.105 389 F CA -1.514 56.264 58.000 -0.370 0.000 1.087 389 F CB 0.995 39.404 39.000 -0.985 0.000 1.143 389 F HN 0.107 nan 8.300 nan 0.000 0.491 390 E N 2.024 122.273 120.200 0.081 0.000 2.558 390 E HA -0.078 4.276 4.350 0.007 0.000 0.255 390 E C -0.131 176.596 176.600 0.211 0.000 0.968 390 E CA -0.007 56.469 56.400 0.127 0.000 0.939 390 E CB 0.392 30.134 29.700 0.070 0.000 0.921 390 E HN 0.250 nan 8.360 nan 0.000 0.477 391 K N 3.338 123.823 120.400 0.142 0.000 2.550 391 K HA -0.116 4.208 4.320 0.007 0.000 0.280 391 K C -0.440 176.082 176.600 -0.131 0.000 0.987 391 K CA 0.792 57.087 56.287 0.012 0.000 1.048 391 K CB 0.423 32.891 32.500 -0.054 0.000 0.879 391 K HN 0.276 nan 8.250 nan 0.000 0.491 392 Q N 2.708 122.244 119.800 -0.439 0.000 2.416 392 Q HA 0.202 4.547 4.340 0.007 0.000 0.279 392 Q C -0.062 175.442 176.000 -0.827 0.000 1.101 392 Q CA -0.719 54.718 55.803 -0.610 0.000 0.830 392 Q CB 1.420 29.705 28.738 -0.754 0.000 1.402 392 Q HN 0.589 nan 8.270 nan 0.000 0.445 393 D N 0.562 120.636 120.400 -0.544 0.000 2.219 393 D HA -0.114 4.530 4.640 0.007 0.000 0.205 393 D C 1.637 177.734 176.300 -0.340 0.000 0.970 393 D CA 0.958 54.739 54.000 -0.366 0.000 0.851 393 D CB 0.097 40.805 40.800 -0.154 0.000 0.943 393 D HN 0.640 nan 8.370 nan 0.000 0.488 394 W N 0.837 122.047 121.300 -0.149 0.000 2.611 394 W HA 0.228 4.891 4.660 0.004 0.000 0.251 394 W C 0.681 177.081 176.519 -0.198 0.000 1.265 394 W CA 0.572 57.823 57.345 -0.156 0.000 1.295 394 W CB -0.327 29.045 29.460 -0.146 0.000 1.129 394 W HN -0.008 nan 8.180 nan 0.000 0.630 395 G N 0.265 108.803 108.800 -0.437 0.000 2.439 395 G HA2 0.215 4.179 3.960 0.007 0.000 0.186 395 G HA3 0.215 4.179 3.960 0.007 0.000 0.186 395 G C -2.069 172.299 174.900 -0.886 0.000 1.260 395 G CA -0.978 43.899 45.100 -0.372 0.000 1.020 395 G HN 0.120 nan 8.290 nan 0.000 0.470 396 Y N -0.540 119.723 120.300 -0.061 0.000 2.499 396 Y HA 0.730 5.286 4.550 0.009 0.000 0.347 396 Y C -0.583 175.328 175.900 0.019 0.000 0.987 396 Y CA -0.860 57.185 58.100 -0.093 0.000 1.044 396 Y CB 1.866 40.348 38.460 0.036 0.000 1.245 396 Y HN 0.543 nan 8.280 nan 0.000 0.461 397 Y N 0.586 121.047 120.300 0.268 0.000 2.320 397 Y HA 0.568 5.121 4.550 0.004 0.000 0.324 397 Y C 0.561 176.565 175.900 0.173 0.000 1.190 397 Y CA -0.700 57.512 58.100 0.187 0.000 1.215 397 Y CB 1.694 40.144 38.460 -0.016 0.000 1.221 397 Y HN 0.590 nan 8.280 nan 0.000 0.486 398 T N 0.102 114.852 114.554 0.326 0.000 2.906 398 T HA 0.610 4.964 4.350 0.007 0.000 0.295 398 T C -1.089 173.739 174.700 0.213 0.000 1.075 398 T CA -1.267 60.992 62.100 0.265 0.000 1.005 398 T CB 2.109 71.139 68.868 0.270 0.000 1.136 398 T HN 0.684 nan 8.240 nan 0.000 0.498 399 R N 0.675 121.267 120.500 0.153 0.000 2.437 399 R HA 0.635 4.979 4.340 0.007 0.000 0.310 399 R C 0.504 176.893 176.300 0.149 0.000 0.955 399 R CA -0.522 55.618 56.100 0.067 0.000 0.851 399 R CB 1.091 31.395 30.300 0.007 0.000 1.161 399 R HN 0.998 nan 8.270 nan 0.000 0.446 400 G N 1.844 110.731 108.800 0.145 0.000 2.588 400 G HA2 0.080 4.044 3.960 0.007 0.000 0.281 400 G HA3 0.080 4.044 3.960 0.007 0.000 0.281 400 G C 0.203 175.171 174.900 0.113 0.000 1.236 400 G CA -0.506 44.725 45.100 0.219 0.000 0.969 400 G HN 0.671 nan 8.290 nan 0.000 0.504 401 K N -0.377 120.091 120.400 0.114 0.000 2.063 401 K HA -0.110 4.215 4.320 0.007 0.000 0.208 401 K C 1.012 177.644 176.600 0.054 0.000 1.048 401 K CA 1.538 57.872 56.287 0.079 0.000 0.928 401 K CB -0.100 32.445 32.500 0.075 0.000 0.713 401 K HN 0.449 nan 8.250 nan 0.000 0.442 402 N N 1.450 120.177 118.700 0.045 0.000 2.575 402 N HA 0.019 4.764 4.740 0.007 0.000 0.275 402 N C -1.158 174.350 175.510 -0.004 0.000 1.202 402 N CA -0.050 53.014 53.050 0.022 0.000 0.945 402 N CB 0.688 39.189 38.487 0.022 0.000 1.247 402 N HN 0.022 nan 8.380 nan 0.000 0.510 403 D N -0.042 120.354 120.400 -0.007 0.000 2.911 403 D HA -0.172 4.473 4.640 0.007 0.000 0.227 403 D C -0.651 175.591 176.300 -0.096 0.000 1.164 403 D CA 1.112 55.092 54.000 -0.033 0.000 0.782 403 D CB -1.173 39.618 40.800 -0.014 0.000 1.094 403 D HN 0.460 nan 8.370 nan 0.000 0.425 404 E N -0.550 119.560 120.200 -0.149 0.000 2.392 404 E HA 0.380 4.734 4.350 0.007 0.000 0.264 404 E C 0.119 176.439 176.600 -0.466 0.000 1.024 404 E CA -0.205 55.988 56.400 -0.345 0.000 0.903 404 E CB 0.991 30.386 29.700 -0.509 0.000 0.963 404 E HN -0.002 nan 8.360 nan 0.000 0.432 405 V N 3.947 123.559 119.914 -0.502 0.000 2.378 405 V HA 0.253 4.377 4.120 0.007 0.000 0.288 405 V C -1.138 174.708 176.094 -0.414 0.000 1.016 405 V CA -0.787 61.256 62.300 -0.427 0.000 0.840 405 V CB 0.159 31.732 31.823 -0.418 0.000 0.994 405 V HN 0.550 nan 8.190 nan 0.000 0.431 406 Y N 4.408 124.711 120.300 0.005 0.000 2.342 406 Y HA 0.633 5.188 4.550 0.007 0.000 0.334 406 Y C 0.382 176.323 175.900 0.069 0.000 1.067 406 Y CA -0.849 57.269 58.100 0.030 0.000 1.128 406 Y CB 1.515 40.004 38.460 0.047 0.000 1.200 406 Y HN 0.492 nan 8.280 nan 0.000 0.464 407 M N 3.980 123.661 119.600 0.135 0.000 2.088 407 M HA 0.449 4.933 4.480 0.007 0.000 0.346 407 M C -1.185 175.108 176.300 -0.011 0.000 1.111 407 M CA -0.672 54.620 55.300 -0.014 0.000 1.017 407 M CB 0.983 33.330 32.600 -0.422 0.000 1.568 407 M HN 0.283 nan 8.290 nan 0.000 0.445 408 V N 4.715 124.718 119.914 0.148 0.000 2.311 408 V HA 0.319 4.443 4.120 0.007 0.000 0.275 408 V C -0.104 175.999 176.094 0.016 0.000 1.022 408 V CA -0.844 61.485 62.300 0.048 0.000 0.830 408 V CB 1.112 33.089 31.823 0.256 0.000 1.012 408 V HN 0.593 nan 8.190 nan 0.000 0.452 409 V N 5.667 125.318 119.914 -0.437 0.000 2.385 409 V HA 0.339 4.463 4.120 0.007 0.000 0.269 409 V C 0.347 176.158 176.094 -0.472 0.000 1.043 409 V CA 0.230 62.279 62.300 -0.419 0.000 0.906 409 V CB 0.822 32.027 31.823 -1.030 0.000 0.995 409 V HN 0.804 nan 8.190 nan 0.000 0.467 410 F N 1.728 121.632 119.950 -0.078 0.000 2.694 410 F HA 0.319 4.850 4.527 0.006 0.000 0.292 410 F C 1.019 176.791 175.800 -0.046 0.000 1.121 410 F CA -0.033 57.934 58.000 -0.056 0.000 1.352 410 F CB 0.603 39.587 39.000 -0.026 0.000 1.107 410 F HN 0.428 nan 8.300 nan 0.000 0.597 411 N N 1.185 119.958 118.700 0.122 0.000 2.531 411 N HA 0.147 4.891 4.740 0.007 0.000 0.268 411 N C -1.006 174.526 175.510 0.038 0.000 1.023 411 N CA -0.295 52.791 53.050 0.060 0.000 0.896 411 N CB 1.493 40.000 38.487 0.033 0.000 1.233 411 N HN 0.000 nan 8.380 nan 0.000 0.512 412 Q N 3.230 123.018 119.800 -0.021 0.000 2.323 412 Q HA 0.276 4.620 4.340 0.007 0.000 0.257 412 Q C -2.264 173.654 176.000 -0.137 0.000 1.022 412 Q CA -1.220 54.559 55.803 -0.040 0.000 0.919 412 Q CB 0.600 29.313 28.738 -0.043 0.000 1.220 412 Q HN 0.325 nan 8.270 nan 0.000 0.427 413 P HA -0.039 nan 4.420 nan 0.000 0.271 413 P C -0.431 176.833 177.300 -0.059 0.000 1.226 413 P CA 0.115 63.202 63.100 -0.022 0.000 0.765 413 P CB 0.505 32.248 31.700 0.071 0.000 0.835 414 Y N 1.421 121.754 120.300 0.054 0.000 2.315 414 Y HA -0.236 4.316 4.550 0.003 0.000 0.288 414 Y C 2.731 178.653 175.900 0.038 0.000 1.154 414 Y CA 2.113 60.238 58.100 0.041 0.000 1.229 414 Y CB -0.978 37.502 38.460 0.034 0.000 0.980 414 Y HN 0.419 nan 8.280 nan 0.000 0.540 415 S N -0.437 115.366 115.700 0.172 0.000 2.474 415 S HA -0.192 4.282 4.470 0.007 0.000 0.235 415 S C 0.911 175.560 174.600 0.082 0.000 0.997 415 S CA 1.022 59.291 58.200 0.115 0.000 0.949 415 S CB -0.418 62.841 63.200 0.099 0.000 0.766 415 S HN 0.607 nan 8.310 nan 0.000 0.517 416 E N -0.747 119.494 120.200 0.069 0.000 3.286 416 E HA -0.186 4.168 4.350 0.007 0.000 0.292 416 E C -0.256 176.362 176.600 0.029 0.000 0.928 416 E CA 0.568 56.992 56.400 0.041 0.000 0.982 416 E CB -1.198 28.526 29.700 0.040 0.000 1.500 416 E HN 0.617 nan 8.360 nan 0.000 0.441 417 R N 0.282 120.806 120.500 0.040 0.000 2.476 417 R HA 0.488 4.832 4.340 0.007 0.000 0.305 417 R C -0.745 175.574 176.300 0.031 0.000 0.965 417 R CA -0.565 55.556 56.100 0.034 0.000 0.867 417 R CB 1.182 31.516 30.300 0.056 0.000 1.176 417 R HN -0.060 nan 8.270 nan 0.000 0.447 418 L N 5.080 126.274 121.223 -0.049 0.000 2.255 418 L HA 0.428 4.773 4.340 0.007 0.000 0.289 418 L C 0.056 176.945 176.870 0.030 0.000 1.046 418 L CA -0.428 54.308 54.840 -0.173 0.000 0.816 418 L CB 0.835 42.505 42.059 -0.649 0.000 1.197 418 L HN 0.471 nan 8.230 nan 0.000 0.427 419 I N 3.992 124.741 120.570 0.297 0.000 2.598 419 I HA 0.068 4.243 4.170 0.007 0.000 0.284 419 I C -0.190 176.253 176.117 0.544 0.000 1.140 419 I CA 0.022 61.536 61.300 0.357 0.000 1.420 419 I CB 0.824 39.009 38.000 0.309 0.000 1.387 419 I HN 0.263 nan 8.210 nan 0.000 0.553 420 V N 6.238 126.424 119.914 0.452 0.000 2.409 420 V HA 0.348 4.472 4.120 0.007 0.000 0.290 420 V C 0.391 176.759 176.094 0.456 0.000 1.017 420 V CA -0.780 61.865 62.300 0.574 0.000 0.841 420 V CB 1.253 33.381 31.823 0.508 0.000 1.003 420 V HN 0.784 nan 8.190 nan 0.000 0.426 421 K N 2.029 122.649 120.400 0.366 0.000 2.264 421 K HA 0.658 4.982 4.320 0.007 0.000 0.277 421 K C 0.356 176.942 176.600 -0.024 0.000 1.067 421 K CA -0.261 56.127 56.287 0.167 0.000 0.900 421 K CB 0.722 33.283 32.500 0.102 0.000 1.124 421 K HN 0.863 nan 8.250 nan 0.000 0.469 422 T N 1.127 115.637 114.554 -0.074 0.000 2.904 422 T HA 0.587 4.941 4.350 0.007 0.000 0.290 422 T C -2.158 172.279 174.700 -0.438 0.000 1.018 422 T CA -1.671 60.155 62.100 -0.457 0.000 1.075 422 T CB 0.949 69.718 68.868 -0.167 0.000 0.986 422 T HN 0.410 nan 8.240 nan 0.000 0.523 423 P HA 0.332 nan 4.420 nan 0.000 0.273 423 P C -0.226 176.956 177.300 -0.196 0.000 1.250 423 P CA -0.473 62.420 63.100 -0.344 0.000 0.793 423 P CB -0.049 31.441 31.700 -0.351 0.000 1.011 424 K N 0.427 120.755 120.400 -0.120 0.000 2.436 424 K HA 0.414 4.738 4.320 0.007 0.000 0.282 424 K C 1.253 177.817 176.600 -0.060 0.000 1.044 424 K CA 0.193 56.437 56.287 -0.072 0.000 1.028 424 K CB -1.432 31.039 32.500 -0.048 0.000 0.919 424 K HN 0.942 nan 8.250 nan 0.000 0.474 425 G N 0.805 109.581 108.800 -0.041 0.000 2.194 425 G HA2 -0.152 3.812 3.960 0.007 0.000 0.236 425 G HA3 -0.152 3.812 3.960 0.007 0.000 0.236 425 G C 0.109 174.999 174.900 -0.017 0.000 0.987 425 G CA 0.101 45.187 45.100 -0.023 0.000 0.635 425 G HN 0.678 nan 8.290 nan 0.000 0.520 426 I N 2.395 122.942 120.570 -0.037 0.000 2.385 426 I HA 0.563 4.738 4.170 0.007 0.000 0.294 426 I C 0.852 176.992 176.117 0.039 0.000 0.988 426 I CA 0.086 61.374 61.300 -0.020 0.000 1.265 426 I CB 1.003 38.955 38.000 -0.081 0.000 1.388 426 I HN 0.341 nan 8.210 nan 0.000 0.480 427 T N 2.842 117.432 114.554 0.059 0.000 2.907 427 T HA 0.693 5.048 4.350 0.007 0.000 0.292 427 T C -0.576 174.120 174.700 -0.007 0.000 1.043 427 T CA -0.728 61.440 62.100 0.114 0.000 1.003 427 T CB 2.104 71.045 68.868 0.121 0.000 1.084 427 T HN 0.156 nan 8.240 nan 0.000 0.483 428 V N 2.756 122.564 119.914 -0.177 0.000 2.347 428 V HA 0.296 4.420 4.120 0.007 0.000 0.280 428 V C 1.069 177.063 176.094 -0.167 0.000 1.021 428 V CA -0.332 61.774 62.300 -0.324 0.000 0.847 428 V CB 0.904 32.247 31.823 -0.800 0.000 0.990 428 V HN 1.058 nan 8.190 nan 0.000 0.444 429 E N 3.314 123.463 120.200 -0.085 0.000 2.086 429 E HA 0.042 4.396 4.350 0.007 0.000 0.190 429 E C 0.674 177.248 176.600 -0.043 0.000 0.975 429 E CA 0.627 57.005 56.400 -0.038 0.000 0.813 429 E CB 0.524 30.210 29.700 -0.023 0.000 0.768 429 E HN 0.593 nan 8.360 nan 0.000 0.457 430 K N -0.822 119.539 120.400 -0.065 0.000 2.578 430 K HA 0.505 4.829 4.320 0.007 0.000 0.269 430 K C -2.116 174.447 176.600 -0.063 0.000 0.941 430 K CA -0.476 55.781 56.287 -0.050 0.000 0.847 430 K CB 1.972 34.452 32.500 -0.033 0.000 1.397 430 K HN -0.018 nan 8.250 nan 0.000 0.422 431 A N 1.881 124.672 122.820 -0.048 0.000 2.356 431 A HA 0.720 5.044 4.320 0.007 0.000 0.310 431 A C -1.208 176.360 177.584 -0.027 0.000 1.075 431 A CA -0.550 51.459 52.037 -0.046 0.000 0.746 431 A CB 1.855 20.825 19.000 -0.051 0.000 1.221 431 A HN 0.545 nan 8.150 nan 0.000 0.443 432 T N 2.284 116.829 114.554 -0.016 0.000 2.881 432 T HA 0.423 4.777 4.350 0.007 0.000 0.290 432 T C -0.735 173.976 174.700 0.017 0.000 1.000 432 T CA -0.371 61.727 62.100 -0.002 0.000 0.978 432 T CB 1.204 70.072 68.868 0.000 0.000 0.997 432 T HN 0.607 nan 8.240 nan 0.000 0.443 433 L N 4.379 125.609 121.223 0.011 0.000 2.433 433 L HA 0.278 4.622 4.340 0.007 0.000 0.275 433 L C 1.219 178.111 176.870 0.036 0.000 1.128 433 L CA -0.083 54.774 54.840 0.028 0.000 0.875 433 L CB 0.236 42.288 42.059 -0.012 0.000 1.171 433 L HN 0.704 nan 8.230 nan 0.000 0.463 434 L N 3.871 125.140 121.223 0.077 0.000 2.042 434 L HA -0.186 4.158 4.340 0.007 0.000 0.210 434 L C 2.313 179.171 176.870 -0.019 0.000 1.076 434 L CA 2.540 57.413 54.840 0.055 0.000 0.749 434 L CB -0.576 41.537 42.059 0.091 0.000 0.893 434 L HN 0.959 nan 8.230 nan 0.000 0.432 435 T N -5.023 109.504 114.554 -0.045 0.000 2.867 435 T HA -0.143 4.211 4.350 0.007 0.000 0.268 435 T C 1.571 176.220 174.700 -0.085 0.000 1.057 435 T CA 1.594 63.620 62.100 -0.124 0.000 1.136 435 T CB -0.859 67.916 68.868 -0.156 0.000 0.874 435 T HN 0.564 nan 8.240 nan 0.000 0.466 436 T N -3.276 111.247 114.554 -0.053 0.000 2.975 436 T HA 0.515 4.869 4.350 0.007 0.000 0.257 436 T C 1.861 176.541 174.700 -0.034 0.000 1.003 436 T CA 0.728 62.800 62.100 -0.047 0.000 0.932 436 T CB -0.013 68.827 68.868 -0.046 0.000 1.087 436 T HN 0.949 nan 8.240 nan 0.000 0.512 437 G N 2.409 111.194 108.800 -0.024 0.000 2.179 437 G HA2 -0.285 3.679 3.960 0.007 0.000 0.260 437 G HA3 -0.285 3.679 3.960 0.007 0.000 0.260 437 G C -0.115 174.775 174.900 -0.016 0.000 0.977 437 G CA 0.334 45.424 45.100 -0.016 0.000 0.641 437 G HN 1.111 nan 8.290 nan 0.000 0.533 438 E N 0.884 121.071 120.200 -0.022 0.000 2.384 438 E HA 0.389 4.743 4.350 0.007 0.000 0.266 438 E C -0.224 176.364 176.600 -0.020 0.000 1.012 438 E CA -0.227 56.160 56.400 -0.023 0.000 0.901 438 E CB 0.704 30.384 29.700 -0.032 0.000 0.967 438 E HN 0.187 nan 8.360 nan 0.000 0.435 439 D N 3.181 123.571 120.400 -0.018 0.000 2.424 439 D HA 0.119 4.763 4.640 0.007 0.000 0.244 439 D C -0.631 175.658 176.300 -0.018 0.000 1.134 439 D CA -0.078 53.913 54.000 -0.016 0.000 0.881 439 D CB 0.572 41.365 40.800 -0.012 0.000 1.191 439 D HN 0.354 nan 8.370 nan 0.000 0.445 440 I N 2.981 123.540 120.570 -0.018 0.000 2.465 440 I HA 0.149 4.323 4.170 0.007 0.000 0.291 440 I C 0.238 176.347 176.117 -0.013 0.000 1.014 440 I CA -0.659 60.629 61.300 -0.020 0.000 1.093 440 I CB 1.689 39.674 38.000 -0.025 0.000 1.267 440 I HN 0.344 nan 8.210 nan 0.000 0.431 441 T N 5.436 119.986 114.554 -0.006 0.000 2.888 441 T HA 0.272 4.626 4.350 0.007 0.000 0.301 441 T C 0.173 174.884 174.700 0.018 0.000 1.001 441 T CA -0.168 61.936 62.100 0.008 0.000 1.147 441 T CB 0.753 69.627 68.868 0.012 0.000 0.931 441 T HN 0.285 nan 8.240 nan 0.000 0.541 442 V N 4.420 124.356 119.914 0.036 0.000 2.378 442 V HA 0.404 4.528 4.120 0.007 0.000 0.288 442 V C -0.118 176.052 176.094 0.126 0.000 1.016 442 V CA -0.778 61.566 62.300 0.074 0.000 0.840 442 V CB 1.705 33.554 31.823 0.045 0.000 0.994 442 V HN 0.687 nan 8.190 nan 0.000 0.431 443 V N 4.021 124.025 119.914 0.150 0.000 2.448 443 V HA 0.362 4.487 4.120 0.007 0.000 0.295 443 V C 0.207 176.380 176.094 0.131 0.000 1.025 443 V CA -0.666 61.707 62.300 0.120 0.000 0.859 443 V CB 1.796 33.662 31.823 0.070 0.000 0.988 443 V HN 0.929 nan 8.190 nan 0.000 0.431 444 E N 2.205 122.439 120.200 0.056 0.000 2.344 444 E HA 0.174 4.528 4.350 0.007 0.000 0.270 444 E C 0.777 177.307 176.600 -0.117 0.000 1.021 444 E CA 0.460 56.764 56.400 -0.160 0.000 0.887 444 E CB 1.120 30.712 29.700 -0.181 0.000 0.997 444 E HN 0.925 nan 8.360 nan 0.000 0.429 445 T N -0.217 114.246 114.554 -0.152 0.000 3.019 445 T HA 0.128 4.482 4.350 0.007 0.000 0.247 445 T C 0.844 175.497 174.700 -0.079 0.000 0.992 445 T CA 0.173 62.231 62.100 -0.071 0.000 1.036 445 T CB 0.781 69.638 68.868 -0.019 0.000 1.063 445 T HN 0.391 nan 8.240 nan 0.000 0.476 446 T N 0.071 114.552 114.554 -0.121 0.000 2.637 446 T HA 0.431 4.785 4.350 0.007 0.000 0.303 446 T C -1.695 172.920 174.700 -0.143 0.000 1.288 446 T CA -0.820 61.221 62.100 -0.099 0.000 1.040 446 T CB 1.375 70.210 68.868 -0.055 0.000 1.644 446 T HN 0.054 nan 8.240 nan 0.000 0.480 447 R N 1.808 122.249 120.500 -0.098 0.000 2.449 447 R HA 0.173 4.517 4.340 0.007 0.000 0.296 447 R C 0.147 176.388 176.300 -0.098 0.000 1.047 447 R CA 0.953 56.995 56.100 -0.096 0.000 1.018 447 R CB -1.308 28.958 30.300 -0.057 0.000 0.962 447 R HN 0.879 nan 8.270 nan 0.000 0.428 448 N N 1.554 120.187 118.700 -0.112 0.000 2.735 448 N HA -0.259 4.485 4.740 0.007 0.000 0.248 448 N C -0.922 174.574 175.510 -0.023 0.000 1.083 448 N CA 1.307 54.330 53.050 -0.045 0.000 0.703 448 N CB -0.461 38.004 38.487 -0.038 0.000 1.005 448 N HN 0.670 nan 8.380 nan 0.000 0.550 449 E N -0.146 119.952 120.200 -0.169 0.000 2.335 449 E HA 0.464 4.818 4.350 0.007 0.000 0.280 449 E C -1.506 174.936 176.600 -0.263 0.000 0.918 449 E CA -0.626 55.742 56.400 -0.053 0.000 0.765 449 E CB 1.233 30.919 29.700 -0.023 0.000 1.218 449 E HN 0.177 nan 8.360 nan 0.000 0.425 450 Y N 1.225 121.577 120.300 0.087 0.000 2.609 450 Y HA 0.460 5.017 4.550 0.013 0.000 0.342 450 Y C -0.237 175.714 175.900 0.084 0.000 1.058 450 Y CA -1.232 56.914 58.100 0.077 0.000 1.055 450 Y CB 1.953 40.462 38.460 0.082 0.000 1.292 450 Y HN 0.381 nan 8.280 nan 0.000 0.476 451 N N 0.863 119.697 118.700 0.222 0.000 2.476 451 N HA 0.402 5.146 4.740 0.007 0.000 0.257 451 N C -1.453 174.123 175.510 0.110 0.000 0.970 451 N CA -0.377 52.758 53.050 0.142 0.000 0.938 451 N CB 1.803 40.345 38.487 0.093 0.000 1.144 451 N HN 0.302 nan 8.380 nan 0.000 0.500 452 V N 1.923 121.870 119.914 0.056 0.000 2.406 452 V HA 0.249 4.373 4.120 0.007 0.000 0.272 452 V C 0.666 176.739 176.094 -0.036 0.000 1.043 452 V CA -0.515 61.779 62.300 -0.010 0.000 0.915 452 V CB 0.947 32.721 31.823 -0.081 0.000 0.988 452 V HN 0.563 nan 8.190 nan 0.000 0.466 453 S N 3.549 119.239 115.700 -0.015 0.000 2.579 453 S HA 0.289 4.763 4.470 0.007 0.000 0.275 453 S C 0.295 174.876 174.600 -0.030 0.000 1.345 453 S CA -0.565 57.626 58.200 -0.015 0.000 1.031 453 S CB 1.317 64.513 63.200 -0.007 0.000 0.892 453 S HN 0.800 nan 8.310 nan 0.000 0.529 454 V N 0.556 120.458 119.914 -0.021 0.000 3.185 454 V HA 0.379 4.503 4.120 0.007 0.000 0.305 454 V C -2.480 173.573 176.094 -0.068 0.000 1.090 454 V CA -1.967 60.322 62.300 -0.019 0.000 1.107 454 V CB -0.872 30.947 31.823 -0.006 0.000 1.061 454 V HN 0.570 nan 8.190 nan 0.000 0.480 455 P HA 0.131 nan 4.420 nan 0.000 0.270 455 P C 0.636 177.866 177.300 -0.117 0.000 1.223 455 P CA -0.242 62.762 63.100 -0.160 0.000 0.785 455 P CB 0.451 31.980 31.700 -0.286 0.000 0.923 456 K N 1.375 121.724 120.400 -0.086 0.000 2.032 456 K HA -0.129 4.195 4.320 0.007 0.000 0.209 456 K C 0.175 176.735 176.600 -0.066 0.000 1.048 456 K CA 1.504 57.755 56.287 -0.060 0.000 0.927 456 K CB -0.011 32.462 32.500 -0.045 0.000 0.712 456 K HN 0.338 nan 8.250 nan 0.000 0.441 457 K N 1.914 122.261 120.400 -0.087 0.000 2.213 457 K HA 0.101 4.426 4.320 0.007 0.000 0.270 457 K C -0.551 175.971 176.600 -0.130 0.000 1.002 457 K CA -0.593 55.644 56.287 -0.084 0.000 0.868 457 K CB 1.147 33.604 32.500 -0.072 0.000 1.093 457 K HN 0.032 nan 8.250 nan 0.000 0.454 458 N N 3.686 122.322 118.700 -0.106 0.000 2.411 458 N HA -0.021 4.723 4.740 0.007 0.000 0.265 458 N C -1.782 173.647 175.510 -0.136 0.000 1.266 458 N CA -1.018 51.954 53.050 -0.130 0.000 0.889 458 N CB 0.959 39.410 38.487 -0.061 0.000 1.069 458 N HN 0.346 nan 8.380 nan 0.000 0.476 459 P HA 0.071 nan 4.420 nan 0.000 0.222 459 P C 0.570 177.869 177.300 -0.002 0.000 1.147 459 P CA 0.932 63.956 63.100 -0.125 0.000 0.790 459 P CB 0.074 31.652 31.700 -0.202 0.000 0.780 460 G N -0.212 108.597 108.800 0.013 0.000 2.168 460 G HA2 -0.253 3.711 3.960 0.007 0.000 0.263 460 G HA3 -0.253 3.711 3.960 0.007 0.000 0.263 460 G C -0.039 174.913 174.900 0.086 0.000 0.977 460 G CA 0.587 45.716 45.100 0.047 0.000 0.659 460 G HN 0.573 nan 8.290 nan 0.000 0.533 461 E N -1.588 118.685 120.200 0.123 0.000 2.429 461 E HA 0.568 4.922 4.350 0.007 0.000 0.280 461 E C -3.328 173.347 176.600 0.126 0.000 1.068 461 E CA -2.312 54.173 56.400 0.142 0.000 0.837 461 E CB 0.678 30.511 29.700 0.222 0.000 1.357 461 E HN 0.023 nan 8.360 nan 0.000 0.455 462 P HA 0.086 nan 4.420 nan 0.000 0.265 462 P C -1.365 175.774 177.300 -0.269 0.000 1.193 462 P CA 0.442 63.355 63.100 -0.311 0.000 0.765 462 P CB -0.197 31.023 31.700 -0.800 0.000 0.823 463 Y N 0.197 120.213 120.300 -0.473 0.000 2.638 463 Y HA 0.787 5.340 4.550 0.004 0.000 0.339 463 Y C -1.398 174.271 175.900 -0.385 0.000 1.084 463 Y CA -1.598 56.136 58.100 -0.611 0.000 1.068 463 Y CB 0.803 39.132 38.460 -0.219 0.000 1.294 463 Y HN 0.032 nan 8.280 nan 0.000 0.480 464 V N 3.007 122.917 119.914 -0.007 0.000 2.540 464 V HA 0.460 4.584 4.120 0.007 0.000 0.302 464 V C -0.480 175.721 176.094 0.178 0.000 1.035 464 V CA -0.765 61.566 62.300 0.053 0.000 0.873 464 V CB 1.515 33.396 31.823 0.097 0.000 0.992 464 V HN 0.687 nan 8.190 nan 0.000 0.428 465 I N 4.005 124.629 120.570 0.090 0.000 2.404 465 I HA 0.444 4.619 4.170 0.007 0.000 0.293 465 I C -0.121 176.041 176.117 0.074 0.000 0.992 465 I CA -0.343 61.001 61.300 0.072 0.000 1.149 465 I CB 1.820 39.816 38.000 -0.007 0.000 1.315 465 I HN 0.639 nan 8.210 nan 0.000 0.446 466 Q N 7.103 126.953 119.800 0.084 0.000 2.290 466 Q HA 0.578 4.923 4.340 0.007 0.000 0.259 466 Q C -1.672 174.287 176.000 -0.068 0.000 0.941 466 Q CA -0.648 55.177 55.803 0.036 0.000 0.912 466 Q CB 1.367 30.171 28.738 0.110 0.000 1.244 466 Q HN 0.606 nan 8.270 nan 0.000 0.441 467 L N 3.371 124.508 121.223 -0.143 0.000 2.322 467 L HA 0.519 4.863 4.340 0.007 0.000 0.279 467 L C -0.267 176.516 176.870 -0.145 0.000 1.036 467 L CA -0.792 53.971 54.840 -0.129 0.000 0.807 467 L CB 1.510 43.495 42.059 -0.123 0.000 1.226 467 L HN 0.536 nan 8.230 nan 0.000 0.433 468 K N 2.830 123.168 120.400 -0.103 0.000 2.253 468 K HA 0.501 4.825 4.320 0.007 0.000 0.277 468 K C -0.768 175.788 176.600 -0.073 0.000 1.053 468 K CA -0.566 55.670 56.287 -0.085 0.000 0.892 468 K CB 1.138 33.603 32.500 -0.058 0.000 1.102 468 K HN 0.476 nan 8.250 nan 0.000 0.469 469 V N 0.127 120.006 119.914 -0.058 0.000 2.769 469 V HA 0.939 5.063 4.120 0.007 0.000 0.312 469 V C -0.442 175.646 176.094 -0.010 0.000 1.058 469 V CA -0.882 61.404 62.300 -0.023 0.000 0.952 469 V CB 1.380 33.222 31.823 0.032 0.000 1.019 469 V HN 0.822 nan 8.190 nan 0.000 0.445 470 R N 1.197 121.698 120.500 0.002 0.000 2.750 470 R HA 0.992 5.336 4.340 0.007 0.000 0.281 470 R C -0.207 176.101 176.300 0.014 0.000 0.972 470 R CA -0.320 55.784 56.100 0.007 0.000 0.912 470 R CB 1.491 31.796 30.300 0.008 0.000 1.187 470 R HN 2.245 nan 8.270 nan 0.000 0.464 471 A N 0.000 122.827 122.820 0.012 0.000 2.254 471 A HA 0.000 4.324 4.320 0.007 0.000 0.244 471 A CA 0.000 52.043 52.037 0.010 0.000 0.836 471 A CB 0.000 19.005 19.000 0.009 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486