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 3mx2_1_C DATA FIRST_RESID 8 DATA SEQUENCE KSFLWTQSLR RELSGYCSNI KLQVVKDAQA LLHGLDFSEV SNVQRLMRKE DATA SEQUENCE RRDDNDLKRL RDLNQAVNNL VELKSTQQKS ILRVGTLTSD DLLILAADLE DATA SEQUENCE KLKSKVIRTE RPLSAGVYMG NLSSQQLDQR RALLNMIGMX XXXXXXXXXX DATA SEQUENCE DGVVRVWDVK NAELLNNQFG TMPSLTLACL TKQGQVDLND AVQALTDLGL DATA SEQUENCE IYTAKYPNTS DLDRLTQSHP ILNMIDTKXS SLNISGYNFS LGAAVKAGAC DATA SEQUENCE MLDGGNMLET IKVSPQTMDG ILKSILKVKK ALGMFISDTP GERNPYENIL DATA SEQUENCE YKICLSGDGW PYIASRTSIT GRAWENTVVD LXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXGLTY SQLMTLKDAM LQLDPNAKTW MDIEGRPEDP VEIALYQPSS DATA SEQUENCE GCYIHFFREP TDLKQFKQDA KYSHGIDVTD LFATQPGLTS AVIDALPRNM DATA SEQUENCE VITCQGSDDI RKLLESQGRK DIKLIDIALS KTDSRKYENA VWDQYKDLCH DATA SEQUENCE MHTGVVVEKK XXXXKEEITP HCALMDCIMF DAAVSGGLNT SVLRAVLPRD DATA SEQUENCE MVFR 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.325 176.600 -0.458 0.000 0.988 8 K CA 0.000 56.149 56.287 -0.229 0.000 0.838 8 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 9 S N 0.534 116.005 115.700 -0.382 0.000 2.387 9 S HA -0.104 4.366 4.470 0.000 0.000 0.226 9 S C 1.539 176.140 174.600 0.001 0.000 1.026 9 S CA 0.918 58.907 58.200 -0.351 0.000 0.972 9 S CB -0.529 62.544 63.200 -0.211 0.000 0.814 9 S HN 0.513 nan 8.310 nan 0.000 0.477 10 F N 1.670 121.611 119.950 -0.016 0.000 2.234 10 F HA 0.111 4.638 4.527 0.000 0.000 0.299 10 F C 1.915 177.773 175.800 0.097 0.000 1.087 10 F CA 0.923 58.974 58.000 0.084 0.000 1.340 10 F CB -0.478 38.588 39.000 0.110 0.000 1.031 10 F HN 0.294 nan 8.300 nan 0.000 0.500 11 L N -0.672 120.639 121.223 0.147 0.000 2.012 11 L HA -0.231 4.109 4.340 0.000 0.000 0.210 11 L C 1.961 178.953 176.870 0.203 0.000 1.073 11 L CA 1.952 56.883 54.840 0.151 0.000 0.748 11 L CB -0.980 41.199 42.059 0.200 0.000 0.891 11 L HN 0.162 nan 8.230 nan 0.000 0.431 12 W N -0.215 121.062 121.300 -0.039 0.000 2.381 12 W HA -0.079 4.582 4.660 0.000 0.000 0.301 12 W C 2.699 179.163 176.519 -0.093 0.000 1.205 12 W CA 1.513 58.828 57.345 -0.049 0.000 1.285 12 W CB -1.716 27.733 29.460 -0.019 0.000 1.133 12 W HN 0.101 nan 8.180 nan 0.000 0.521 13 T N 0.393 114.996 114.554 0.082 0.000 2.684 13 T HA -0.234 4.116 4.350 0.000 0.000 0.267 13 T C 1.846 176.391 174.700 -0.259 0.000 1.036 13 T CA 1.690 63.716 62.100 -0.123 0.000 1.148 13 T CB -0.326 68.378 68.868 -0.274 0.000 0.863 13 T HN 0.056 nan 8.240 nan 0.000 0.436 14 Q N 0.772 120.349 119.800 -0.372 0.000 2.061 14 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 14 Q C 2.753 178.685 176.000 -0.114 0.000 0.984 14 Q CA 1.347 56.990 55.803 -0.267 0.000 0.846 14 Q CB -0.715 27.909 28.738 -0.191 0.000 0.902 14 Q HN 0.418 nan 8.270 nan 0.000 0.421 15 S N 0.722 116.390 115.700 -0.053 0.000 2.382 15 S HA -0.075 4.395 4.470 0.000 0.000 0.228 15 S C 2.079 176.659 174.600 -0.034 0.000 1.027 15 S CA 0.743 58.923 58.200 -0.033 0.000 0.991 15 S CB -0.159 63.026 63.200 -0.025 0.000 0.823 15 S HN 0.262 nan 8.310 nan 0.000 0.469 16 L N 0.745 121.952 121.223 -0.026 0.000 2.056 16 L HA -0.083 4.257 4.340 0.000 0.000 0.207 16 L C 2.700 179.565 176.870 -0.010 0.000 1.078 16 L CA 1.157 55.996 54.840 -0.002 0.000 0.749 16 L CB -0.379 41.703 42.059 0.039 0.000 0.901 16 L HN 0.212 nan 8.230 nan 0.000 0.433 17 R N -0.462 120.005 120.500 -0.054 0.000 2.083 17 R HA -0.208 4.133 4.340 0.000 0.000 0.237 17 R C 2.438 178.717 176.300 -0.035 0.000 1.137 17 R CA 1.543 57.605 56.100 -0.064 0.000 0.951 17 R CB -0.391 29.835 30.300 -0.124 0.000 0.851 17 R HN 0.284 nan 8.270 nan 0.000 0.434 18 R N 0.714 121.192 120.500 -0.037 0.000 2.083 18 R HA -0.195 4.145 4.340 0.000 0.000 0.237 18 R C 2.009 178.305 176.300 -0.008 0.000 1.137 18 R CA 1.899 57.985 56.100 -0.024 0.000 0.951 18 R CB -0.061 30.224 30.300 -0.024 0.000 0.851 18 R HN 0.049 nan 8.270 nan 0.000 0.434 19 E N 0.189 120.391 120.200 0.004 0.000 2.285 19 E HA -0.039 4.312 4.350 0.000 0.000 0.194 19 E C 1.334 177.979 176.600 0.075 0.000 0.997 19 E CA 0.819 57.233 56.400 0.024 0.000 0.845 19 E CB 0.151 29.859 29.700 0.015 0.000 0.782 19 E HN 0.396 nan 8.360 nan 0.000 0.491 20 L N 0.347 121.628 121.223 0.096 0.000 2.728 20 L HA 0.173 4.513 4.340 0.000 0.000 0.238 20 L C 1.827 178.794 176.870 0.161 0.000 1.143 20 L CA 0.512 55.485 54.840 0.222 0.000 0.937 20 L CB 0.057 42.231 42.059 0.192 0.000 1.225 20 L HN 0.097 nan 8.230 nan 0.000 0.507 21 S N -0.252 115.473 115.700 0.041 0.000 2.419 21 S HA -0.146 4.324 4.470 0.000 0.000 0.235 21 S C 2.004 176.578 174.600 -0.042 0.000 1.019 21 S CA 1.200 59.400 58.200 0.001 0.000 0.982 21 S CB -0.672 62.516 63.200 -0.020 0.000 0.789 21 S HN 0.439 nan 8.310 nan 0.000 0.490 22 G N -0.461 108.252 108.800 -0.145 0.000 2.509 22 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 22 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 22 G C 0.828 175.521 174.900 -0.345 0.000 1.124 22 G CA 0.491 45.420 45.100 -0.285 0.000 0.776 22 G HN 0.675 nan 8.290 nan 0.000 0.547 23 Y N -0.207 120.099 120.300 0.010 0.000 2.462 23 Y HA 0.305 4.855 4.550 0.000 0.000 0.261 23 Y C 1.615 177.536 175.900 0.034 0.000 1.146 23 Y CA -1.527 56.584 58.100 0.018 0.000 1.283 23 Y CB -0.388 38.083 38.460 0.018 0.000 1.090 23 Y HN 0.007 nan 8.280 nan 0.000 0.526 24 C N 1.304 120.688 119.300 0.140 0.000 2.604 24 C HA 0.610 5.071 4.460 0.000 0.000 0.396 24 C C 0.768 175.811 174.990 0.089 0.000 1.282 24 C CA -0.576 58.505 59.018 0.105 0.000 2.292 24 C CB 0.005 27.778 27.740 0.055 0.000 2.633 24 C HN 0.485 nan 8.230 nan 0.000 0.620 25 S N 1.146 116.908 115.700 0.104 0.000 2.651 25 S HA 0.467 4.937 4.470 0.000 0.000 0.279 25 S C -1.169 173.473 174.600 0.069 0.000 1.148 25 S CA -0.780 57.473 58.200 0.089 0.000 0.837 25 S CB 1.119 64.394 63.200 0.126 0.000 1.138 25 S HN 0.720 nan 8.310 nan 0.000 0.478 26 N N 0.622 119.352 118.700 0.050 0.000 2.430 26 N HA 0.403 5.143 4.740 0.000 0.000 0.265 26 N C 0.152 175.678 175.510 0.027 0.000 1.100 26 N CA -0.683 52.386 53.050 0.031 0.000 0.961 26 N CB 0.110 38.610 38.487 0.021 0.000 1.075 26 N HN 0.765 nan 8.380 nan 0.000 0.478 27 I N 0.315 120.888 120.570 0.005 0.000 3.966 27 I HA 0.303 4.473 4.170 0.000 0.000 0.324 27 I C 1.452 177.538 176.117 -0.052 0.000 1.517 27 I CA -0.582 60.698 61.300 -0.034 0.000 1.117 27 I CB 0.347 38.297 38.000 -0.084 0.000 1.190 27 I HN 0.365 nan 8.210 nan 0.000 0.466 28 K N 1.946 122.330 120.400 -0.026 0.000 2.032 28 K HA -0.086 4.234 4.320 0.000 0.000 0.209 28 K C 1.879 178.461 176.600 -0.030 0.000 1.048 28 K CA 1.743 58.015 56.287 -0.025 0.000 0.927 28 K CB -0.029 32.464 32.500 -0.011 0.000 0.712 28 K HN 0.496 nan 8.250 nan 0.000 0.441 29 L N 0.666 121.874 121.223 -0.025 0.000 2.046 29 L HA -0.223 4.117 4.340 0.000 0.000 0.208 29 L C 2.569 179.416 176.870 -0.039 0.000 1.077 29 L CA 1.534 56.360 54.840 -0.023 0.000 0.747 29 L CB -0.552 41.499 42.059 -0.013 0.000 0.896 29 L HN 0.373 nan 8.230 nan 0.000 0.432 30 Q N -0.691 119.070 119.800 -0.064 0.000 2.119 30 Q HA -0.135 4.206 4.340 0.000 0.000 0.201 30 Q C 2.344 178.279 176.000 -0.108 0.000 0.972 30 Q CA 1.106 56.850 55.803 -0.100 0.000 0.847 30 Q CB -0.090 28.550 28.738 -0.164 0.000 0.903 30 Q HN 0.350 nan 8.270 nan 0.000 0.433 31 V N 0.324 120.177 119.914 -0.102 0.000 2.295 31 V HA -0.222 3.898 4.120 0.000 0.000 0.246 31 V C 2.219 178.290 176.094 -0.039 0.000 1.049 31 V CA 1.441 63.693 62.300 -0.081 0.000 1.024 31 V CB -0.436 31.348 31.823 -0.066 0.000 0.648 31 V HN 0.180 nan 8.190 nan 0.000 0.447 32 V N -0.157 119.742 119.914 -0.025 0.000 2.358 32 V HA -0.277 3.843 4.120 0.000 0.000 0.246 32 V C 2.405 178.503 176.094 0.007 0.000 1.047 32 V CA 2.248 64.546 62.300 -0.002 0.000 1.035 32 V CB -0.705 31.118 31.823 -0.000 0.000 0.658 32 V HN 0.535 nan 8.190 nan 0.000 0.452 33 K N 0.012 120.406 120.400 -0.010 0.000 2.032 33 K HA -0.252 4.068 4.320 0.000 0.000 0.209 33 K C 1.898 178.499 176.600 0.003 0.000 1.048 33 K CA 2.088 58.371 56.287 -0.007 0.000 0.927 33 K CB -0.240 32.245 32.500 -0.024 0.000 0.712 33 K HN 0.435 nan 8.250 nan 0.000 0.441 34 D N 0.160 120.550 120.400 -0.015 0.000 2.097 34 D HA -0.147 4.493 4.640 0.000 0.000 0.195 34 D C 1.761 178.083 176.300 0.036 0.000 0.989 34 D CA 1.452 55.449 54.000 -0.005 0.000 0.827 34 D CB -0.298 40.477 40.800 -0.041 0.000 0.966 34 D HN 0.355 nan 8.370 nan 0.000 0.456 35 A N 0.575 123.421 122.820 0.042 0.000 1.972 35 A HA -0.235 4.086 4.320 0.000 0.000 0.219 35 A C 2.105 179.765 177.584 0.127 0.000 1.169 35 A CA 1.487 53.574 52.037 0.084 0.000 0.635 35 A CB -0.575 18.464 19.000 0.065 0.000 0.810 35 A HN 0.242 nan 8.150 nan 0.000 0.446 36 Q N -0.847 119.025 119.800 0.120 0.000 2.119 36 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 36 Q C 2.409 178.579 176.000 0.284 0.000 0.972 36 Q CA 1.141 57.069 55.803 0.208 0.000 0.847 36 Q CB -0.343 28.481 28.738 0.143 0.000 0.903 36 Q HN 0.692 nan 8.270 nan 0.000 0.433 37 A N 0.758 123.665 122.820 0.145 0.000 1.933 37 A HA -0.162 4.159 4.320 0.000 0.000 0.218 37 A C 2.015 179.691 177.584 0.154 0.000 1.175 37 A CA 1.103 53.213 52.037 0.121 0.000 0.628 37 A CB -0.568 18.463 19.000 0.051 0.000 0.814 37 A HN 0.273 nan 8.150 nan 0.000 0.444 38 L N -0.903 120.412 121.223 0.154 0.000 2.027 38 L HA -0.132 4.209 4.340 0.000 0.000 0.206 38 L C 2.535 179.584 176.870 0.298 0.000 1.074 38 L CA 0.991 55.925 54.840 0.156 0.000 0.745 38 L CB -0.636 41.518 42.059 0.158 0.000 0.898 38 L HN 0.324 nan 8.230 nan 0.000 0.433 39 L N -0.810 120.625 121.223 0.354 0.000 2.081 39 L HA -0.269 4.071 4.340 0.000 0.000 0.212 39 L C 2.518 179.463 176.870 0.124 0.000 1.080 39 L CA 1.422 56.429 54.840 0.278 0.000 0.754 39 L CB -0.639 41.444 42.059 0.041 0.000 0.893 39 L HN 0.329 nan 8.230 nan 0.000 0.433 40 H N -1.800 117.357 119.070 0.145 0.000 2.482 40 H HA 0.026 4.582 4.556 0.000 0.000 0.286 40 H C 2.029 177.410 175.328 0.088 0.000 1.017 40 H CA 1.068 57.175 56.048 0.098 0.000 1.322 40 H CB 0.055 29.853 29.762 0.060 0.000 1.426 40 H HN 0.288 nan 8.280 nan 0.000 0.546 41 G N -0.777 108.129 108.800 0.177 0.000 2.781 41 G HA2 0.110 4.070 3.960 0.000 0.000 0.208 41 G HA3 0.110 4.070 3.960 0.000 0.000 0.208 41 G C 0.114 175.022 174.900 0.012 0.000 1.099 41 G CA -0.161 44.991 45.100 0.087 0.000 0.776 41 G HN 0.081 nan 8.290 nan 0.000 0.532 42 L N 1.342 122.534 121.223 -0.052 0.000 2.357 42 L HA 0.508 4.848 4.340 0.000 0.000 0.273 42 L C -0.941 175.751 176.870 -0.298 0.000 1.080 42 L CA -0.927 53.746 54.840 -0.277 0.000 0.803 42 L CB 1.710 43.405 42.059 -0.607 0.000 1.174 42 L HN -0.100 nan 8.230 nan 0.000 0.443 43 D N 2.677 122.926 120.400 -0.252 0.000 2.365 43 D HA 0.078 4.719 4.640 0.000 0.000 0.237 43 D C 0.449 176.646 176.300 -0.172 0.000 1.190 43 D CA 0.182 54.108 54.000 -0.122 0.000 0.867 43 D CB 0.294 41.051 40.800 -0.072 0.000 1.050 43 D HN 0.406 nan 8.370 nan 0.000 0.491 44 F N 1.340 121.296 119.950 0.011 0.000 2.710 44 F HA -0.060 4.467 4.527 0.000 0.000 0.298 44 F C 2.616 178.421 175.800 0.009 0.000 1.137 44 F CA 0.259 58.271 58.000 0.021 0.000 1.444 44 F CB 0.076 39.100 39.000 0.039 0.000 1.111 44 F HN 0.377 nan 8.300 nan 0.000 0.580 45 S N -0.318 115.463 115.700 0.134 0.000 2.402 45 S HA -0.210 4.260 4.470 0.000 0.000 0.229 45 S C 1.918 176.524 174.600 0.010 0.000 1.021 45 S CA 1.443 59.683 58.200 0.066 0.000 0.974 45 S CB -0.251 62.976 63.200 0.045 0.000 0.800 45 S HN 0.339 nan 8.310 nan 0.000 0.484 46 E N 1.105 121.284 120.200 -0.035 0.000 2.170 46 E HA 0.087 4.437 4.350 0.000 0.000 0.191 46 E C 1.817 178.322 176.600 -0.158 0.000 0.981 46 E CA 0.688 57.032 56.400 -0.094 0.000 0.830 46 E CB -0.460 29.171 29.700 -0.115 0.000 0.775 46 E HN 0.363 nan 8.360 nan 0.000 0.470 47 V N 0.321 120.148 119.914 -0.146 0.000 2.295 47 V HA -0.245 3.875 4.120 0.000 0.000 0.246 47 V C 2.419 178.476 176.094 -0.062 0.000 1.049 47 V CA 1.918 64.116 62.300 -0.170 0.000 1.024 47 V CB -0.831 31.006 31.823 0.024 0.000 0.648 47 V HN 0.406 nan 8.190 nan 0.000 0.447 48 S N 0.539 116.261 115.700 0.037 0.000 2.387 48 S HA -0.307 4.164 4.470 0.000 0.000 0.230 48 S C 1.920 176.521 174.600 0.001 0.000 1.035 48 S CA 2.350 60.579 58.200 0.049 0.000 1.014 48 S CB -0.604 62.639 63.200 0.071 0.000 0.836 48 S HN 0.654 nan 8.310 nan 0.000 0.466 49 N N 0.429 119.108 118.700 -0.035 0.000 2.216 49 N HA -0.003 4.738 4.740 0.000 0.000 0.183 49 N C 1.527 176.999 175.510 -0.064 0.000 1.017 49 N CA 1.481 54.505 53.050 -0.042 0.000 0.861 49 N CB -0.411 38.047 38.487 -0.049 0.000 0.986 49 N HN 0.315 nan 8.380 nan 0.000 0.428 50 V N 0.669 120.503 119.914 -0.135 0.000 2.548 50 V HA -0.144 3.977 4.120 0.000 0.000 0.249 50 V C 2.118 178.176 176.094 -0.060 0.000 1.055 50 V CA 1.320 63.528 62.300 -0.154 0.000 1.065 50 V CB -0.540 31.053 31.823 -0.383 0.000 0.681 50 V HN 0.365 nan 8.190 nan 0.000 0.462 51 Q N -0.196 119.582 119.800 -0.035 0.000 2.124 51 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 51 Q C 2.465 178.482 176.000 0.028 0.000 0.977 51 Q CA 1.751 57.574 55.803 0.033 0.000 0.850 51 Q CB -0.281 28.494 28.738 0.062 0.000 0.901 51 Q HN 0.550 nan 8.270 nan 0.000 0.429 52 R N 0.761 121.268 120.500 0.012 0.000 2.081 52 R HA -0.130 4.210 4.340 0.000 0.000 0.235 52 R C 2.074 178.372 176.300 -0.003 0.000 1.131 52 R CA 1.081 57.186 56.100 0.008 0.000 0.960 52 R CB -0.166 30.136 30.300 0.003 0.000 0.856 52 R HN 0.252 nan 8.270 nan 0.000 0.436 53 L N 0.179 121.399 121.223 -0.005 0.000 2.093 53 L HA -0.163 4.177 4.340 0.000 0.000 0.208 53 L C 2.545 179.400 176.870 -0.024 0.000 1.085 53 L CA 0.896 55.729 54.840 -0.011 0.000 0.755 53 L CB -0.382 41.684 42.059 0.012 0.000 0.904 53 L HN 0.270 nan 8.230 nan 0.000 0.435 54 M N -0.502 119.111 119.600 0.022 0.000 2.296 54 M HA -0.121 4.360 4.480 0.000 0.000 0.265 54 M C 2.200 178.495 176.300 -0.008 0.000 1.064 54 M CA 1.422 56.744 55.300 0.037 0.000 1.109 54 M CB -1.001 31.670 32.600 0.119 0.000 1.396 54 M HN 0.215 nan 8.290 nan 0.000 0.430 55 R N 0.421 120.918 120.500 -0.006 0.000 2.235 55 R HA 0.003 4.343 4.340 0.000 0.000 0.213 55 R C 0.389 176.663 176.300 -0.044 0.000 1.059 55 R CA 0.428 56.519 56.100 -0.014 0.000 0.997 55 R CB -0.063 30.238 30.300 0.003 0.000 0.884 55 R HN 0.397 nan 8.270 nan 0.000 0.462 56 K N 1.098 121.457 120.400 -0.069 0.000 2.401 56 K HA -0.038 4.282 4.320 0.000 0.000 0.278 56 K C 0.612 177.134 176.600 -0.130 0.000 1.018 56 K CA 0.153 56.384 56.287 -0.093 0.000 0.981 56 K CB 0.686 33.121 32.500 -0.109 0.000 0.933 56 K HN 0.105 nan 8.250 nan 0.000 0.477 57 E N 1.501 121.637 120.200 -0.107 0.000 2.208 57 E HA -0.142 4.208 4.350 0.000 0.000 0.193 57 E C 0.359 176.862 176.600 -0.161 0.000 0.988 57 E CA 0.835 57.165 56.400 -0.117 0.000 0.828 57 E CB 0.237 29.890 29.700 -0.079 0.000 0.763 57 E HN 0.304 nan 8.360 nan 0.000 0.478 58 R N 0.531 120.934 120.500 -0.162 0.000 2.532 58 R HA 0.367 4.707 4.340 0.000 0.000 0.297 58 R C -1.346 174.832 176.300 -0.204 0.000 0.984 58 R CA -0.515 55.481 56.100 -0.172 0.000 0.884 58 R CB 1.119 31.365 30.300 -0.091 0.000 1.182 58 R HN -0.163 nan 8.270 nan 0.000 0.442 59 R N 1.986 122.303 120.500 -0.304 0.000 2.807 59 R HA 0.404 4.744 4.340 0.000 0.000 0.276 59 R C -1.068 175.224 176.300 -0.013 0.000 0.979 59 R CA -0.942 54.983 56.100 -0.291 0.000 0.928 59 R CB 1.648 31.461 30.300 -0.812 0.000 1.191 59 R HN 0.777 nan 8.270 nan 0.000 0.471 60 D N -1.164 119.307 120.400 0.119 0.000 2.689 60 D HA 0.168 4.808 4.640 0.000 0.000 0.255 60 D C -0.062 176.402 176.300 0.272 0.000 1.113 60 D CA -0.655 53.464 54.000 0.198 0.000 1.115 60 D CB 0.401 41.266 40.800 0.108 0.000 1.334 60 D HN 0.237 nan 8.370 nan 0.000 0.621 61 D N -1.101 119.411 120.400 0.187 0.000 2.178 61 D HA -0.104 4.536 4.640 0.000 0.000 0.201 61 D C 1.219 177.589 176.300 0.117 0.000 0.980 61 D CA 0.767 54.854 54.000 0.145 0.000 0.842 61 D CB -0.022 40.836 40.800 0.096 0.000 0.948 61 D HN 0.290 nan 8.370 nan 0.000 0.472 62 N N 1.203 119.965 118.700 0.102 0.000 2.142 62 N HA -0.121 4.619 4.740 0.000 0.000 0.186 62 N C 1.272 176.838 175.510 0.094 0.000 1.023 62 N CA 0.810 53.906 53.050 0.076 0.000 0.852 62 N CB -0.271 38.249 38.487 0.055 0.000 0.998 62 N HN 0.279 nan 8.380 nan 0.000 0.424 63 D N 1.005 121.490 120.400 0.141 0.000 2.104 63 D HA -0.128 4.513 4.640 0.000 0.000 0.194 63 D C 2.091 178.546 176.300 0.257 0.000 0.994 63 D CA 0.481 54.592 54.000 0.186 0.000 0.830 63 D CB -0.395 40.525 40.800 0.200 0.000 0.959 63 D HN 0.119 nan 8.370 nan 0.000 0.452 64 L N 1.443 122.857 121.223 0.319 0.000 2.046 64 L HA -0.160 4.180 4.340 0.000 0.000 0.208 64 L C 2.147 179.033 176.870 0.028 0.000 1.077 64 L CA 1.782 56.703 54.840 0.135 0.000 0.747 64 L CB -0.525 41.537 42.059 0.005 0.000 0.896 64 L HN -0.105 nan 8.230 nan 0.000 0.432 65 K N -1.132 119.291 120.400 0.039 0.000 2.057 65 K HA -0.197 4.123 4.320 0.000 0.000 0.207 65 K C 2.254 178.848 176.600 -0.009 0.000 1.049 65 K CA 1.038 57.328 56.287 0.005 0.000 0.931 65 K CB -0.079 32.429 32.500 0.013 0.000 0.714 65 K HN 0.192 nan 8.250 nan 0.000 0.440 66 R N 0.864 121.367 120.500 0.005 0.000 2.094 66 R HA -0.176 4.164 4.340 0.000 0.000 0.239 66 R C 2.422 178.687 176.300 -0.058 0.000 1.137 66 R CA 1.350 57.436 56.100 -0.024 0.000 0.943 66 R CB -1.103 29.189 30.300 -0.012 0.000 0.850 66 R HN 0.310 nan 8.270 nan 0.000 0.433 67 L N 1.386 122.587 121.223 -0.036 0.000 2.017 67 L HA -0.162 4.178 4.340 0.000 0.000 0.208 67 L C 2.372 179.186 176.870 -0.094 0.000 1.073 67 L CA 1.777 56.569 54.840 -0.081 0.000 0.745 67 L CB -0.312 41.709 42.059 -0.064 0.000 0.894 67 L HN 0.025 nan 8.230 nan 0.000 0.432 68 R N -0.463 119.980 120.500 -0.095 0.000 2.120 68 R HA -0.131 4.209 4.340 0.000 0.000 0.234 68 R C 1.863 178.128 176.300 -0.059 0.000 1.123 68 R CA 1.356 57.402 56.100 -0.089 0.000 0.975 68 R CB -0.565 29.683 30.300 -0.086 0.000 0.866 68 R HN 0.447 nan 8.270 nan 0.000 0.446 69 D N 0.840 121.208 120.400 -0.054 0.000 2.097 69 D HA -0.133 4.507 4.640 0.000 0.000 0.197 69 D C 1.825 178.093 176.300 -0.054 0.000 0.984 69 D CA 0.781 54.753 54.000 -0.047 0.000 0.826 69 D CB -0.231 40.543 40.800 -0.043 0.000 0.973 69 D HN 0.023 nan 8.370 nan 0.000 0.460 70 L N 1.292 122.468 121.223 -0.079 0.000 2.042 70 L HA -0.156 4.184 4.340 0.000 0.000 0.210 70 L C 1.622 178.494 176.870 0.003 0.000 1.076 70 L CA 1.603 56.388 54.840 -0.093 0.000 0.749 70 L CB -0.636 41.278 42.059 -0.242 0.000 0.893 70 L HN -0.087 nan 8.230 nan 0.000 0.432 71 N N -0.566 118.156 118.700 0.037 0.000 2.104 71 N HA -0.244 4.497 4.740 0.000 0.000 0.190 71 N C 1.837 177.354 175.510 0.010 0.000 1.024 71 N CA 1.405 54.491 53.050 0.059 0.000 0.853 71 N CB -0.353 38.133 38.487 -0.002 0.000 1.008 71 N HN 0.443 nan 8.380 nan 0.000 0.424 72 Q N 0.925 120.718 119.800 -0.013 0.000 2.061 72 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 72 Q C 1.841 177.832 176.000 -0.014 0.000 0.984 72 Q CA 2.020 57.813 55.803 -0.017 0.000 0.846 72 Q CB -0.590 28.134 28.738 -0.023 0.000 0.902 72 Q HN 0.356 nan 8.270 nan 0.000 0.421 73 A N -0.654 122.154 122.820 -0.020 0.000 1.933 73 A HA -0.129 4.191 4.320 0.000 0.000 0.218 73 A C 2.300 179.872 177.584 -0.020 0.000 1.175 73 A CA 1.623 53.645 52.037 -0.026 0.000 0.628 73 A CB -0.832 18.140 19.000 -0.046 0.000 0.814 73 A HN 0.284 nan 8.150 nan 0.000 0.444 74 V N 0.535 120.447 119.914 -0.004 0.000 2.261 74 V HA -0.287 3.834 4.120 0.000 0.000 0.246 74 V C 2.411 178.503 176.094 -0.003 0.000 1.047 74 V CA 2.392 64.692 62.300 0.001 0.000 1.015 74 V CB -1.081 30.759 31.823 0.028 0.000 0.642 74 V HN 0.797 nan 8.190 nan 0.000 0.446 75 N N 0.656 119.356 118.700 -0.001 0.000 2.094 75 N HA -0.225 4.515 4.740 0.000 0.000 0.191 75 N C 1.610 177.122 175.510 0.004 0.000 1.023 75 N CA 1.784 54.834 53.050 0.001 0.000 0.857 75 N CB -0.233 38.254 38.487 -0.000 0.000 1.013 75 N HN 0.421 nan 8.380 nan 0.000 0.426 76 N N -0.045 118.655 118.700 -0.000 0.000 2.272 76 N HA -0.112 4.628 4.740 0.000 0.000 0.185 76 N C 1.265 176.777 175.510 0.004 0.000 1.014 76 N CA 0.802 53.853 53.050 0.001 0.000 0.870 76 N CB -0.157 38.328 38.487 -0.003 0.000 0.975 76 N HN 0.406 nan 8.380 nan 0.000 0.433 77 L N -0.025 121.200 121.223 0.002 0.000 2.477 77 L HA 0.124 4.465 4.340 0.000 0.000 0.220 77 L C 0.593 177.467 176.870 0.007 0.000 1.106 77 L CA -0.050 54.794 54.840 0.007 0.000 0.851 77 L CB 0.161 42.225 42.059 0.008 0.000 0.994 77 L HN -0.051 nan 8.230 nan 0.000 0.462 78 V N -4.475 115.440 119.914 0.002 0.000 2.850 78 V HA 0.345 4.466 4.120 0.000 0.000 0.315 78 V C 0.635 176.724 176.094 -0.008 0.000 1.064 78 V CA -0.677 61.618 62.300 -0.010 0.000 0.979 78 V CB 1.841 33.651 31.823 -0.022 0.000 1.039 78 V HN 0.093 nan 8.190 nan 0.000 0.452 79 E N 1.384 121.566 120.200 -0.030 0.000 2.216 79 E HA 0.245 4.595 4.350 0.000 0.000 0.192 79 E C 0.226 176.806 176.600 -0.033 0.000 0.973 79 E CA 0.162 56.554 56.400 -0.014 0.000 0.851 79 E CB 0.274 29.962 29.700 -0.020 0.000 0.804 79 E HN 0.638 nan 8.360 nan 0.000 0.477 80 L N 2.870 123.989 121.223 -0.174 0.000 2.536 80 L HA 0.124 4.464 4.340 0.000 0.000 0.282 80 L C -0.098 176.774 176.870 0.003 0.000 1.147 80 L CA 0.507 55.153 54.840 -0.323 0.000 0.936 80 L CB -0.209 41.510 42.059 -0.566 0.000 1.279 80 L HN -0.149 nan 8.230 nan 0.000 0.461 81 K N 1.914 122.463 120.400 0.249 0.000 2.501 81 K HA 0.451 4.771 4.320 0.000 0.000 0.252 81 K C -0.907 175.869 176.600 0.293 0.000 0.934 81 K CA -0.678 55.740 56.287 0.218 0.000 0.797 81 K CB 2.456 35.035 32.500 0.131 0.000 1.270 81 K HN 0.263 nan 8.250 nan 0.000 0.431 82 S N 1.093 116.904 115.700 0.186 0.000 2.586 82 S HA 0.348 4.818 4.470 0.000 0.000 0.274 82 S C -0.252 174.373 174.600 0.041 0.000 1.281 82 S CA -0.431 57.828 58.200 0.098 0.000 1.035 82 S CB 1.066 64.302 63.200 0.060 0.000 0.962 82 S HN 0.454 nan 8.310 nan 0.000 0.512 83 T N 2.459 117.013 114.554 -0.001 0.000 2.859 83 T HA 0.303 4.653 4.350 0.000 0.000 0.281 83 T C -0.192 174.486 174.700 -0.036 0.000 1.005 83 T CA -0.673 61.418 62.100 -0.014 0.000 1.025 83 T CB 1.196 70.052 68.868 -0.021 0.000 0.977 83 T HN 0.471 nan 8.240 nan 0.000 0.458 84 Q N 2.336 122.115 119.800 -0.035 0.000 2.264 84 Q HA 0.126 4.466 4.340 0.000 0.000 0.296 84 Q C -0.582 175.387 176.000 -0.052 0.000 1.103 84 Q CA 0.648 56.423 55.803 -0.047 0.000 0.967 84 Q CB 0.134 28.848 28.738 -0.041 0.000 1.090 84 Q HN 0.535 nan 8.270 nan 0.000 0.379 85 Q N 2.859 122.620 119.800 -0.065 0.000 2.526 85 Q HA 0.233 4.573 4.340 0.000 0.000 0.238 85 Q C -1.802 174.154 176.000 -0.073 0.000 0.866 85 Q CA -0.401 55.363 55.803 -0.066 0.000 0.801 85 Q CB 0.795 29.489 28.738 -0.072 0.000 1.380 85 Q HN 0.554 nan 8.270 nan 0.000 0.446 86 K N 1.718 122.079 120.400 -0.064 0.000 2.326 86 K HA 0.555 4.875 4.320 0.000 0.000 0.275 86 K C -0.872 175.693 176.600 -0.059 0.000 1.018 86 K CA 0.025 56.273 56.287 -0.064 0.000 0.962 86 K CB 0.622 33.090 32.500 -0.053 0.000 0.953 86 K HN 0.611 nan 8.250 nan 0.000 0.475 87 S N 3.884 119.549 115.700 -0.060 0.000 2.561 87 S HA 0.449 4.919 4.470 0.000 0.000 0.303 87 S C -0.881 173.696 174.600 -0.038 0.000 1.110 87 S CA -0.777 57.392 58.200 -0.052 0.000 1.034 87 S CB 0.771 63.933 63.200 -0.062 0.000 1.010 87 S HN 0.488 nan 8.310 nan 0.000 0.482 88 I N 3.137 123.689 120.570 -0.030 0.000 2.339 88 I HA 0.366 4.536 4.170 0.000 0.000 0.290 88 I C -0.604 175.503 176.117 -0.017 0.000 0.994 88 I CA -0.319 60.969 61.300 -0.019 0.000 1.191 88 I CB 0.955 38.946 38.000 -0.015 0.000 1.343 88 I HN 0.407 nan 8.210 nan 0.000 0.458 89 L N 7.054 128.270 121.223 -0.012 0.000 2.257 89 L HA 0.568 4.908 4.340 0.000 0.000 0.290 89 L C 0.180 177.047 176.870 -0.005 0.000 1.044 89 L CA -0.443 54.391 54.840 -0.010 0.000 0.810 89 L CB 0.440 42.495 42.059 -0.007 0.000 1.193 89 L HN 0.592 nan 8.230 nan 0.000 0.425 90 R N 1.851 122.348 120.500 -0.006 0.000 2.832 90 R HA 0.554 4.895 4.340 0.000 0.000 0.271 90 R C -0.813 175.485 176.300 -0.003 0.000 0.996 90 R CA -1.093 55.005 56.100 -0.003 0.000 0.977 90 R CB 2.392 32.689 30.300 -0.005 0.000 1.168 90 R HN 0.238 nan 8.270 nan 0.000 0.482 91 V N 1.823 121.737 119.914 -0.001 0.000 2.720 91 V HA 0.156 4.276 4.120 0.000 0.000 0.307 91 V C 1.049 177.142 176.094 -0.001 0.000 1.071 91 V CA 1.809 64.109 62.300 -0.001 0.000 1.199 91 V CB 0.625 32.448 31.823 -0.001 0.000 0.900 91 V HN 1.129 nan 8.190 nan 0.000 0.494 92 G N 3.543 112.342 108.800 -0.001 0.000 2.307 92 G HA2 -0.064 3.896 3.960 0.000 0.000 0.077 92 G HA3 -0.064 3.896 3.960 0.000 0.000 0.077 92 G C 0.791 175.691 174.900 0.001 0.000 0.867 92 G CA 0.320 45.419 45.100 -0.001 0.000 1.246 92 G HN 0.452 nan 8.290 nan 0.000 0.489 93 T N 1.785 116.341 114.554 0.002 0.000 2.720 93 T HA 0.081 4.431 4.350 0.000 0.000 0.268 93 T C 1.229 175.932 174.700 0.004 0.000 1.037 93 T CA 1.038 63.141 62.100 0.005 0.000 1.144 93 T CB -0.376 68.496 68.868 0.007 0.000 0.864 93 T HN 0.212 nan 8.240 nan 0.000 0.444 94 L N 2.660 123.883 121.223 0.001 0.000 2.305 94 L HA 0.306 4.646 4.340 0.000 0.000 0.281 94 L C 1.074 177.945 176.870 0.001 0.000 1.085 94 L CA -0.878 53.963 54.840 0.002 0.000 0.813 94 L CB 0.758 42.818 42.059 0.001 0.000 1.157 94 L HN 0.214 nan 8.230 nan 0.000 0.436 95 T N -1.398 113.157 114.554 0.001 0.000 2.754 95 T HA 0.045 4.396 4.350 0.000 0.000 0.286 95 T C 1.257 175.958 174.700 0.002 0.000 0.997 95 T CA -0.119 61.981 62.100 0.001 0.000 0.982 95 T CB 1.438 70.306 68.868 -0.001 0.000 1.027 95 T HN 0.577 nan 8.240 nan 0.000 0.529 96 S N -0.078 115.622 115.700 0.001 0.000 2.359 96 S HA -0.203 4.267 4.470 0.000 0.000 0.224 96 S C 1.711 176.314 174.600 0.004 0.000 1.035 96 S CA 2.027 60.229 58.200 0.002 0.000 1.018 96 S CB -1.025 62.175 63.200 0.001 0.000 0.876 96 S HN 0.873 nan 8.310 nan 0.000 0.448 97 D N 0.733 121.134 120.400 0.002 0.000 2.123 97 D HA -0.111 4.529 4.640 0.000 0.000 0.196 97 D C 1.596 177.900 176.300 0.006 0.000 0.992 97 D CA 1.474 55.476 54.000 0.003 0.000 0.833 97 D CB -0.313 40.487 40.800 -0.000 0.000 0.954 97 D HN 0.389 nan 8.370 nan 0.000 0.455 98 D N -0.272 120.131 120.400 0.005 0.000 2.133 98 D HA -0.156 4.484 4.640 0.000 0.000 0.195 98 D C 2.181 178.490 176.300 0.016 0.000 0.997 98 D CA 0.660 54.665 54.000 0.008 0.000 0.840 98 D CB -0.228 40.575 40.800 0.005 0.000 0.947 98 D HN 0.340 nan 8.370 nan 0.000 0.452 99 L N 0.091 121.322 121.223 0.013 0.000 2.156 99 L HA -0.056 4.284 4.340 0.000 0.000 0.208 99 L C 2.527 179.410 176.870 0.021 0.000 1.095 99 L CA 0.360 55.209 54.840 0.016 0.000 0.770 99 L CB -0.242 41.823 42.059 0.011 0.000 0.914 99 L HN 0.039 nan 8.230 nan 0.000 0.439 100 L N -0.288 120.945 121.223 0.018 0.000 2.046 100 L HA -0.223 4.117 4.340 0.000 0.000 0.208 100 L C 2.496 179.384 176.870 0.029 0.000 1.077 100 L CA 1.333 56.185 54.840 0.020 0.000 0.747 100 L CB -0.479 41.589 42.059 0.014 0.000 0.896 100 L HN 0.192 nan 8.230 nan 0.000 0.432 101 I N -0.161 120.428 120.570 0.032 0.000 2.163 101 I HA -0.336 3.834 4.170 0.000 0.000 0.243 101 I C 2.477 178.636 176.117 0.069 0.000 1.085 101 I CA 1.527 62.856 61.300 0.048 0.000 1.347 101 I CB -0.291 37.733 38.000 0.040 0.000 1.044 101 I HN 0.218 nan 8.210 nan 0.000 0.408 102 L N 0.207 121.467 121.223 0.061 0.000 2.109 102 L HA -0.141 4.200 4.340 0.000 0.000 0.207 102 L C 2.848 179.752 176.870 0.057 0.000 1.086 102 L CA 1.083 55.965 54.840 0.069 0.000 0.760 102 L CB -0.607 41.483 42.059 0.053 0.000 0.910 102 L HN 0.243 nan 8.230 nan 0.000 0.437 103 A N 0.149 122.996 122.820 0.045 0.000 1.877 103 A HA -0.211 4.109 4.320 0.000 0.000 0.216 103 A C 2.513 180.120 177.584 0.039 0.000 1.186 103 A CA 1.844 53.905 52.037 0.040 0.000 0.620 103 A CB -0.709 18.310 19.000 0.031 0.000 0.822 103 A HN 0.407 nan 8.150 nan 0.000 0.443 104 A N -0.151 122.695 122.820 0.043 0.000 1.902 104 A HA -0.176 4.144 4.320 0.000 0.000 0.217 104 A C 1.797 179.414 177.584 0.055 0.000 1.181 104 A CA 1.918 53.982 52.037 0.046 0.000 0.623 104 A CB -0.588 18.443 19.000 0.051 0.000 0.818 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 D N 0.027 120.471 120.400 0.074 0.000 2.117 105 D HA -0.092 4.548 4.640 0.000 0.000 0.198 105 D C 1.932 178.250 176.300 0.030 0.000 0.982 105 D CA 0.944 54.989 54.000 0.074 0.000 0.828 105 D CB -0.345 40.528 40.800 0.123 0.000 0.967 105 D HN 0.438 nan 8.370 nan 0.000 0.464 106 L N 0.807 122.053 121.223 0.039 0.000 2.083 106 L HA -0.133 4.207 4.340 0.000 0.000 0.209 106 L C 2.454 179.321 176.870 -0.004 0.000 1.083 106 L CA 0.969 55.844 54.840 0.058 0.000 0.752 106 L CB -0.253 41.865 42.059 0.098 0.000 0.899 106 L HN 0.016 nan 8.230 nan 0.000 0.433 107 E N 0.744 120.926 120.200 -0.029 0.000 2.072 107 E HA -0.215 4.135 4.350 0.000 0.000 0.191 107 E C 2.075 178.606 176.600 -0.115 0.000 0.985 107 E CA 1.233 57.575 56.400 -0.098 0.000 0.801 107 E CB 0.171 29.842 29.700 -0.049 0.000 0.750 107 E HN 0.450 nan 8.360 nan 0.000 0.452 108 K N 0.217 120.594 120.400 -0.038 0.000 2.057 108 K HA -0.139 4.181 4.320 0.000 0.000 0.206 108 K C 2.259 178.834 176.600 -0.042 0.000 1.050 108 K CA 0.814 57.095 56.287 -0.010 0.000 0.935 108 K CB -0.159 32.380 32.500 0.066 0.000 0.715 108 K HN 0.063 nan 8.250 nan 0.000 0.439 109 L N 1.993 123.195 121.223 -0.035 0.000 2.093 109 L HA -0.133 4.207 4.340 0.000 0.000 0.208 109 L C 2.230 179.041 176.870 -0.098 0.000 1.085 109 L CA 1.738 56.573 54.840 -0.010 0.000 0.755 109 L CB -0.365 41.733 42.059 0.066 0.000 0.904 109 L HN 0.008 nan 8.230 nan 0.000 0.435 110 K N -1.121 119.084 120.400 -0.325 0.000 2.044 110 K HA -0.231 4.089 4.320 0.000 0.000 0.210 110 K C 2.337 178.578 176.600 -0.598 0.000 1.049 110 K CA 1.793 57.483 56.287 -0.994 0.000 0.927 110 K CB -0.394 31.224 32.500 -1.469 0.000 0.713 110 K HN 0.409 nan 8.250 nan 0.000 0.443 111 S N 0.569 116.056 115.700 -0.356 0.000 2.356 111 S HA -0.181 4.289 4.470 0.000 0.000 0.223 111 S C 2.022 176.532 174.600 -0.151 0.000 1.032 111 S CA 1.572 59.634 58.200 -0.230 0.000 1.005 111 S CB -0.284 62.809 63.200 -0.179 0.000 0.867 111 S HN 0.382 nan 8.310 nan 0.000 0.449 112 K N 0.366 120.704 120.400 -0.104 0.000 2.057 112 K HA -0.063 4.258 4.320 0.000 0.000 0.207 112 K C 2.011 178.580 176.600 -0.052 0.000 1.049 112 K CA 1.596 57.851 56.287 -0.053 0.000 0.931 112 K CB -0.360 32.133 32.500 -0.013 0.000 0.714 112 K HN 0.354 nan 8.250 nan 0.000 0.440 113 V N 1.801 121.684 119.914 -0.052 0.000 2.307 113 V HA -0.236 3.884 4.120 0.000 0.000 0.245 113 V C 2.355 178.455 176.094 0.010 0.000 1.045 113 V CA 1.539 63.833 62.300 -0.011 0.000 1.024 113 V CB -0.262 31.633 31.823 0.119 0.000 0.651 113 V HN 0.303 nan 8.190 nan 0.000 0.449 114 I N -0.260 120.305 120.570 -0.009 0.000 2.286 114 I HA -0.244 3.926 4.170 0.000 0.000 0.248 114 I C 2.648 178.754 176.117 -0.019 0.000 1.115 114 I CA 1.560 62.865 61.300 0.009 0.000 1.392 114 I CB -0.502 37.474 38.000 -0.040 0.000 1.065 114 I HN 0.251 nan 8.210 nan 0.000 0.418 115 R N -0.004 120.469 120.500 -0.046 0.000 2.189 115 R HA -0.073 4.267 4.340 0.000 0.000 0.223 115 R C 2.166 178.448 176.300 -0.029 0.000 1.092 115 R CA 1.421 57.496 56.100 -0.042 0.000 0.989 115 R CB -0.278 29.989 30.300 -0.056 0.000 0.876 115 R HN 0.354 nan 8.270 nan 0.000 0.457 116 T N 0.377 114.913 114.554 -0.030 0.000 2.901 116 T HA -0.017 4.333 4.350 0.000 0.000 0.252 116 T C 1.377 176.058 174.700 -0.032 0.000 1.035 116 T CA 0.978 63.059 62.100 -0.033 0.000 1.142 116 T CB 0.142 68.983 68.868 -0.044 0.000 0.869 116 T HN 0.349 nan 8.240 nan 0.000 0.442 117 E N 0.504 120.688 120.200 -0.028 0.000 2.244 117 E HA 0.184 4.535 4.350 0.000 0.000 0.196 117 E C 2.294 178.892 176.600 -0.004 0.000 0.939 117 E CA -0.096 56.284 56.400 -0.033 0.000 0.884 117 E CB 0.102 29.772 29.700 -0.049 0.000 0.850 117 E HN 0.170 nan 8.360 nan 0.000 0.481 118 R N 1.153 121.660 120.500 0.012 0.000 2.105 118 R HA -0.084 4.256 4.340 0.000 0.000 0.239 118 R C -0.699 175.618 176.300 0.029 0.000 1.135 118 R CA 1.294 57.409 56.100 0.026 0.000 0.967 118 R CB -0.675 29.642 30.300 0.029 0.000 0.861 118 R HN 0.076 nan 8.270 nan 0.000 0.442 119 P HA -0.090 nan 4.420 nan 0.000 0.223 119 P C 0.914 178.240 177.300 0.043 0.000 1.151 119 P CA 0.943 64.059 63.100 0.025 0.000 0.787 119 P CB -0.029 31.677 31.700 0.010 0.000 0.788 120 L N -0.593 120.661 121.223 0.053 0.000 2.129 120 L HA -0.222 4.118 4.340 0.000 0.000 0.212 120 L C 2.281 179.256 176.870 0.175 0.000 1.087 120 L CA 2.155 57.057 54.840 0.103 0.000 0.757 120 L CB -0.907 41.236 42.059 0.140 0.000 0.896 120 L HN 0.186 nan 8.230 nan 0.000 0.434 121 S N -1.909 113.880 115.700 0.149 0.000 2.599 121 S HA 0.208 4.678 4.470 0.000 0.000 0.236 121 S C 2.020 176.684 174.600 0.106 0.000 1.077 121 S CA 0.208 58.507 58.200 0.165 0.000 0.906 121 S CB 0.046 63.331 63.200 0.142 0.000 0.804 121 S HN 0.202 nan 8.310 nan 0.000 0.497 122 A N 1.952 124.815 122.820 0.071 0.000 1.930 122 A HA 0.513 4.833 4.320 0.000 0.000 0.217 122 A C 1.535 179.150 177.584 0.052 0.000 1.175 122 A CA 1.029 53.096 52.037 0.050 0.000 0.627 122 A CB -1.330 17.687 19.000 0.028 0.000 0.815 122 A HN 1.789 nan 8.150 nan 0.000 0.443 123 G N -2.869 105.962 108.800 0.052 0.000 2.663 123 G HA2 0.165 4.125 3.960 0.000 0.000 0.686 123 G HA3 0.165 4.125 3.960 0.000 0.000 0.686 123 G C -0.856 174.073 174.900 0.048 0.000 1.246 123 G CA -0.407 44.724 45.100 0.051 0.000 0.795 123 G HN 1.012 nan 8.290 nan 0.000 0.627 124 V N 1.877 121.818 119.914 0.046 0.000 2.531 124 V HA 0.531 4.652 4.120 0.000 0.000 0.301 124 V C -0.083 176.060 176.094 0.081 0.000 1.034 124 V CA -0.861 61.472 62.300 0.056 0.000 0.865 124 V CB 1.764 33.602 31.823 0.025 0.000 0.995 124 V HN 1.017 nan 8.190 nan 0.000 0.424 125 Y N 6.113 126.408 120.300 -0.007 0.000 2.465 125 Y HA 0.292 4.843 4.550 0.000 0.000 0.331 125 Y C 0.655 176.550 175.900 -0.009 0.000 1.102 125 Y CA 0.070 58.165 58.100 -0.008 0.000 1.358 125 Y CB 0.803 39.258 38.460 -0.009 0.000 1.213 125 Y HN 0.538 nan 8.280 nan 0.000 0.525 126 M N 6.754 126.012 119.600 -0.571 0.000 3.002 126 M HA 0.251 4.731 4.480 0.000 0.000 0.398 126 M C 0.564 176.505 176.300 -0.598 0.000 1.366 126 M CA -0.016 55.021 55.300 -0.438 0.000 0.824 126 M CB 0.231 32.699 32.600 -0.219 0.000 1.414 126 M HN 0.873 nan 8.290 nan 0.000 0.501 127 G N 1.445 109.516 108.800 -1.214 0.000 3.380 127 G HA2 0.046 4.006 3.960 0.000 0.000 0.188 127 G HA3 0.046 4.006 3.960 0.000 0.000 0.188 127 G C 0.152 174.898 174.900 -0.257 0.000 1.892 127 G CA -0.082 44.597 45.100 -0.702 0.000 0.912 127 G HN 0.427 nan 8.290 nan 0.000 0.609 128 N N 0.651 119.378 118.700 0.046 0.000 2.508 128 N HA 0.342 5.082 4.740 0.000 0.000 0.253 128 N C -0.757 174.847 175.510 0.157 0.000 1.145 128 N CA 0.094 53.209 53.050 0.108 0.000 0.973 128 N CB -0.547 38.014 38.487 0.124 0.000 1.305 128 N HN 0.245 nan 8.380 nan 0.000 0.506 129 L N 0.616 121.883 121.223 0.073 0.000 2.409 129 L HA 0.485 4.825 4.340 0.000 0.000 0.255 129 L C 0.325 177.214 176.870 0.031 0.000 1.027 129 L CA -1.230 53.654 54.840 0.074 0.000 0.834 129 L CB 1.820 43.925 42.059 0.076 0.000 1.426 129 L HN 0.394 nan 8.230 nan 0.000 0.411 130 S N -0.677 115.040 115.700 0.028 0.000 2.576 130 S HA 0.006 4.476 4.470 0.000 0.000 0.272 130 S C 1.196 175.800 174.600 0.006 0.000 1.352 130 S CA 0.188 58.396 58.200 0.014 0.000 1.021 130 S CB 1.287 64.494 63.200 0.013 0.000 0.887 130 S HN 0.675 nan 8.310 nan 0.000 0.542 131 S N 1.055 116.756 115.700 0.001 0.000 2.380 131 S HA -0.246 4.224 4.470 0.000 0.000 0.229 131 S C 1.979 176.578 174.600 -0.002 0.000 1.043 131 S CA 2.100 60.298 58.200 -0.003 0.000 1.038 131 S CB -0.682 62.516 63.200 -0.003 0.000 0.872 131 S HN 0.812 nan 8.310 nan 0.000 0.456 132 Q N -0.120 119.681 119.800 0.002 0.000 2.123 132 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 132 Q C 2.491 178.493 176.000 0.004 0.000 0.966 132 Q CA 1.289 57.093 55.803 0.002 0.000 0.845 132 Q CB -0.132 28.608 28.738 0.004 0.000 0.907 132 Q HN 0.643 nan 8.270 nan 0.000 0.439 133 Q N 0.403 120.208 119.800 0.008 0.000 2.046 133 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 133 Q C 2.145 178.147 176.000 0.004 0.000 0.975 133 Q CA 1.036 56.847 55.803 0.013 0.000 0.836 133 Q CB -0.073 28.682 28.738 0.028 0.000 0.896 133 Q HN 0.337 nan 8.270 nan 0.000 0.428 134 L N 0.879 122.099 121.223 -0.005 0.000 2.042 134 L HA -0.241 4.100 4.340 0.000 0.000 0.210 134 L C 1.837 178.697 176.870 -0.017 0.000 1.076 134 L CA 1.004 55.832 54.840 -0.020 0.000 0.749 134 L CB -0.400 41.641 42.059 -0.030 0.000 0.893 134 L HN 0.192 nan 8.230 nan 0.000 0.432 135 D N -0.434 119.960 120.400 -0.011 0.000 2.117 135 D HA -0.184 4.456 4.640 0.000 0.000 0.197 135 D C 2.338 178.634 176.300 -0.007 0.000 0.987 135 D CA 1.101 55.095 54.000 -0.009 0.000 0.829 135 D CB -0.111 40.685 40.800 -0.006 0.000 0.961 135 D HN 0.400 nan 8.370 nan 0.000 0.460 136 Q N 0.065 119.863 119.800 -0.003 0.000 2.079 136 Q HA -0.046 4.295 4.340 0.000 0.000 0.200 136 Q C 2.311 178.309 176.000 -0.003 0.000 0.974 136 Q CA 0.946 56.748 55.803 -0.001 0.000 0.840 136 Q CB 0.057 28.796 28.738 0.002 0.000 0.898 136 Q HN 0.212 nan 8.270 nan 0.000 0.430 137 R N 0.201 120.699 120.500 -0.004 0.000 2.075 137 R HA -0.068 4.273 4.340 0.000 0.000 0.232 137 R C 2.284 178.576 176.300 -0.014 0.000 1.126 137 R CA 1.081 57.177 56.100 -0.007 0.000 0.963 137 R CB -0.120 30.177 30.300 -0.006 0.000 0.858 137 R HN 0.097 nan 8.270 nan 0.000 0.435 138 R N 0.468 120.957 120.500 -0.018 0.000 2.091 138 R HA -0.126 4.214 4.340 0.000 0.000 0.238 138 R C 2.362 178.652 176.300 -0.015 0.000 1.136 138 R CA 1.614 57.702 56.100 -0.020 0.000 0.959 138 R CB -0.465 29.822 30.300 -0.022 0.000 0.856 138 R HN 0.236 nan 8.270 nan 0.000 0.437 139 A N 1.104 123.917 122.820 -0.011 0.000 1.883 139 A HA -0.206 4.114 4.320 0.000 0.000 0.217 139 A C 2.071 179.650 177.584 -0.008 0.000 1.186 139 A CA 1.506 53.538 52.037 -0.008 0.000 0.624 139 A CB -0.682 18.316 19.000 -0.005 0.000 0.822 139 A HN 0.288 nan 8.150 nan 0.000 0.444 140 L N -0.163 121.055 121.223 -0.008 0.000 1.989 140 L HA -0.148 4.193 4.340 0.000 0.000 0.211 140 L C 2.298 179.161 176.870 -0.012 0.000 1.071 140 L CA 1.978 56.813 54.840 -0.009 0.000 0.749 140 L CB -0.640 41.413 42.059 -0.009 0.000 0.890 140 L HN 0.401 nan 8.230 nan 0.000 0.431 141 L N -0.151 121.063 121.223 -0.014 0.000 2.127 141 L HA -0.216 4.124 4.340 0.000 0.000 0.211 141 L C 2.277 179.137 176.870 -0.018 0.000 1.089 141 L CA 1.134 55.963 54.840 -0.017 0.000 0.757 141 L CB -0.827 41.220 42.059 -0.021 0.000 0.899 141 L HN 0.394 nan 8.230 nan 0.000 0.434 142 N N -0.297 118.393 118.700 -0.017 0.000 2.171 142 N HA -0.137 4.603 4.740 0.000 0.000 0.184 142 N C 1.862 177.363 175.510 -0.015 0.000 1.021 142 N CA 1.163 54.204 53.050 -0.016 0.000 0.854 142 N CB -0.217 38.261 38.487 -0.014 0.000 0.994 142 N HN 0.240 nan 8.380 nan 0.000 0.426 143 M N 0.647 120.239 119.600 -0.013 0.000 2.144 143 M HA -0.109 4.372 4.480 0.000 0.000 0.260 143 M C 1.523 177.813 176.300 -0.017 0.000 1.067 143 M CA 1.430 56.723 55.300 -0.013 0.000 1.095 143 M CB -0.060 32.535 32.600 -0.009 0.000 1.365 143 M HN 0.211 nan 8.290 nan 0.000 0.406 144 I N -4.332 116.227 120.570 -0.019 0.000 3.956 144 I HA 0.375 4.545 4.170 0.000 0.000 0.333 144 I C 1.014 177.115 176.117 -0.026 0.000 1.302 144 I CA 0.611 61.897 61.300 -0.024 0.000 1.122 144 I CB -0.234 37.752 38.000 -0.023 0.000 1.013 144 I HN 0.436 nan 8.210 nan 0.000 0.405 145 G N 1.805 110.591 108.800 -0.023 0.000 2.157 145 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 145 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 145 G C 0.140 175.024 174.900 -0.027 0.000 0.979 145 G CA 0.403 45.489 45.100 -0.023 0.000 0.650 145 G HN 0.418 nan 8.290 nan 0.000 0.529 159 G N -1.180 107.627 108.800 0.011 0.000 2.234 159 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 159 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 159 G C 0.002 174.808 174.900 -0.157 0.000 0.987 159 G CA 0.515 45.549 45.100 -0.111 0.000 0.625 159 G HN 0.910 nan 8.290 nan 0.000 0.532 160 V N 1.597 121.524 119.914 0.022 0.000 2.370 160 V HA 0.546 4.666 4.120 0.000 0.000 0.279 160 V C 0.641 176.740 176.094 0.008 0.000 1.029 160 V CA -0.689 61.646 62.300 0.057 0.000 0.870 160 V CB 1.761 33.663 31.823 0.132 0.000 0.984 160 V HN 0.230 nan 8.190 nan 0.000 0.451 161 V N 7.594 127.500 119.914 -0.013 0.000 2.432 161 V HA 0.548 4.668 4.120 0.000 0.000 0.271 161 V C 0.273 176.368 176.094 0.002 0.000 1.046 161 V CA -0.263 62.025 62.300 -0.019 0.000 0.945 161 V CB 0.922 32.724 31.823 -0.037 0.000 0.992 161 V HN 1.036 nan 8.190 nan 0.000 0.471 162 R N 3.351 123.852 120.500 0.002 0.000 2.668 162 R HA 0.633 4.973 4.340 0.000 0.000 0.272 162 R C -0.842 175.448 176.300 -0.016 0.000 1.019 162 R CA -0.836 55.274 56.100 0.017 0.000 0.894 162 R CB 1.717 32.049 30.300 0.054 0.000 1.228 162 R HN 0.162 nan 8.270 nan 0.000 0.460 163 V N 0.274 120.170 119.914 -0.030 0.000 2.500 163 V HA 0.128 4.249 4.120 0.000 0.000 0.243 163 V C -0.135 175.803 176.094 -0.260 0.000 1.039 163 V CA 0.694 62.888 62.300 -0.177 0.000 1.053 163 V CB -0.172 31.524 31.823 -0.211 0.000 0.695 163 V HN 0.607 nan 8.190 nan 0.000 0.463 164 W N 0.339 121.650 121.300 0.018 0.000 2.411 164 W HA 0.493 5.153 4.660 0.000 0.000 0.317 164 W C -0.728 175.815 176.519 0.040 0.000 1.030 164 W CA -0.533 56.835 57.345 0.039 0.000 1.239 164 W CB 1.062 30.553 29.460 0.051 0.000 1.304 164 W HN -0.072 nan 8.180 nan 0.000 0.437 165 D N 4.185 124.753 120.400 0.280 0.000 2.473 165 D HA 0.373 5.013 4.640 0.000 0.000 0.226 165 D C -1.042 175.380 176.300 0.203 0.000 1.089 165 D CA -0.242 53.871 54.000 0.188 0.000 0.883 165 D CB 0.612 41.481 40.800 0.116 0.000 1.029 165 D HN 0.175 nan 8.370 nan 0.000 0.517 166 V N 1.179 121.204 119.914 0.185 0.000 3.114 166 V HA 0.511 4.631 4.120 0.000 0.000 0.308 166 V C 1.029 177.188 176.094 0.108 0.000 1.168 166 V CA -0.949 61.441 62.300 0.149 0.000 1.015 166 V CB 2.090 33.995 31.823 0.138 0.000 1.050 166 V HN 0.288 nan 8.190 nan 0.000 0.433 167 K N 1.279 121.733 120.400 0.089 0.000 2.076 167 K HA 0.050 4.370 4.320 0.000 0.000 0.204 167 K C 0.469 177.115 176.600 0.077 0.000 1.051 167 K CA 1.445 57.782 56.287 0.085 0.000 0.949 167 K CB 0.084 32.629 32.500 0.074 0.000 0.726 167 K HN 0.832 nan 8.250 nan 0.000 0.443 168 N N -0.187 118.547 118.700 0.056 0.000 2.623 168 N HA 0.212 4.952 4.740 0.000 0.000 0.256 168 N C -0.383 175.137 175.510 0.016 0.000 1.045 168 N CA -0.099 52.977 53.050 0.043 0.000 0.863 168 N CB 1.696 40.203 38.487 0.033 0.000 1.182 168 N HN 0.144 nan 8.380 nan 0.000 0.523 169 A N 2.691 125.524 122.820 0.022 0.000 2.119 169 A HA -0.025 4.295 4.320 0.000 0.000 0.217 169 A C 1.583 179.152 177.584 -0.025 0.000 1.153 169 A CA 0.899 52.931 52.037 -0.008 0.000 0.692 169 A CB -0.246 18.765 19.000 0.018 0.000 0.799 169 A HN 0.775 nan 8.150 nan 0.000 0.458 170 E N -0.216 119.981 120.200 -0.004 0.000 2.265 170 E HA -0.114 4.236 4.350 0.000 0.000 0.196 170 E C 1.292 177.872 176.600 -0.033 0.000 0.996 170 E CA 0.649 57.044 56.400 -0.009 0.000 0.832 170 E CB -0.235 29.467 29.700 0.004 0.000 0.756 170 E HN 0.677 nan 8.360 nan 0.000 0.491 171 L N 0.466 121.660 121.223 -0.047 0.000 2.551 171 L HA -0.096 4.244 4.340 0.000 0.000 0.228 171 L C 1.950 178.753 176.870 -0.113 0.000 1.153 171 L CA 0.301 55.098 54.840 -0.072 0.000 0.851 171 L CB -0.094 41.925 42.059 -0.067 0.000 0.959 171 L HN 0.158 nan 8.230 nan 0.000 0.451 172 L N -0.855 120.298 121.223 -0.117 0.000 2.313 172 L HA -0.025 4.315 4.340 0.000 0.000 0.214 172 L C 0.548 177.452 176.870 0.057 0.000 1.119 172 L CA 0.010 54.803 54.840 -0.078 0.000 0.809 172 L CB -0.355 41.597 42.059 -0.179 0.000 0.933 172 L HN 0.297 nan 8.230 nan 0.000 0.449 173 N N 2.277 120.980 118.700 0.005 0.000 2.440 173 N HA -0.051 4.689 4.740 0.000 0.000 0.265 173 N C 0.150 175.675 175.510 0.024 0.000 1.239 173 N CA 0.467 53.528 53.050 0.020 0.000 0.909 173 N CB 0.086 38.561 38.487 -0.020 0.000 1.066 173 N HN 0.151 nan 8.380 nan 0.000 0.474 174 N N 0.866 119.609 118.700 0.071 0.000 2.776 174 N HA -0.161 4.579 4.740 0.000 0.000 0.250 174 N C -0.205 175.309 175.510 0.007 0.000 1.112 174 N CA 0.396 53.479 53.050 0.054 0.000 0.733 174 N CB -0.614 37.883 38.487 0.015 0.000 1.097 174 N HN 0.619 nan 8.380 nan 0.000 0.558 175 Q N -1.043 118.751 119.800 -0.010 0.000 2.319 175 Q HA 0.268 4.608 4.340 0.000 0.000 0.202 175 Q C 0.881 176.551 176.000 -0.550 0.000 0.896 175 Q CA 0.415 56.015 55.803 -0.337 0.000 0.942 175 Q CB 0.093 28.502 28.738 -0.548 0.000 1.083 175 Q HN 0.553 nan 8.270 nan 0.000 0.510 176 F N -0.648 119.300 119.950 -0.003 0.000 2.746 176 F HA 0.340 4.867 4.527 0.000 0.000 0.320 176 F C 1.333 177.121 175.800 -0.020 0.000 1.097 176 F CA -0.676 57.332 58.000 0.014 0.000 1.195 176 F CB 0.523 39.547 39.000 0.040 0.000 1.056 176 F HN -0.133 nan 8.300 nan 0.000 0.562 177 G N 1.218 110.074 108.800 0.094 0.000 2.491 177 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 177 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 177 G C 0.180 175.064 174.900 -0.026 0.000 1.266 177 G CA -0.150 44.975 45.100 0.043 0.000 0.844 177 G HN 0.135 nan 8.290 nan 0.000 0.571 178 T N -0.500 114.048 114.554 -0.010 0.000 2.909 178 T HA 0.602 4.953 4.350 0.000 0.000 0.289 178 T C -0.031 174.652 174.700 -0.027 0.000 1.005 178 T CA -0.707 61.365 62.100 -0.047 0.000 1.084 178 T CB 1.569 70.430 68.868 -0.011 0.000 0.975 178 T HN 0.592 nan 8.240 nan 0.000 0.509 179 M N 3.040 122.606 119.600 -0.057 0.000 2.326 179 M HA 0.397 4.877 4.480 0.000 0.000 0.292 179 M C -2.472 173.815 176.300 -0.023 0.000 1.081 179 M CA -2.227 53.055 55.300 -0.030 0.000 0.919 179 M CB 2.422 34.989 32.600 -0.055 0.000 1.634 179 M HN 0.288 nan 8.290 nan 0.000 0.451 180 P HA -0.150 nan 4.420 nan 0.000 0.215 180 P C 1.264 178.564 177.300 0.001 0.000 1.153 180 P CA 1.984 65.085 63.100 0.001 0.000 0.853 180 P CB 0.141 31.839 31.700 -0.002 0.000 0.788 181 S N -0.778 114.914 115.700 -0.013 0.000 2.382 181 S HA -0.175 4.295 4.470 0.000 0.000 0.228 181 S C 1.905 176.528 174.600 0.038 0.000 1.027 181 S CA 1.196 59.399 58.200 0.005 0.000 0.991 181 S CB -1.588 61.605 63.200 -0.012 0.000 0.823 181 S HN 0.014 nan 8.310 nan 0.000 0.469 182 L N 2.137 123.368 121.223 0.013 0.000 2.027 182 L HA 0.024 4.364 4.340 0.000 0.000 0.206 182 L C 2.478 179.390 176.870 0.071 0.000 1.074 182 L CA 2.221 57.078 54.840 0.027 0.000 0.745 182 L CB -1.467 40.539 42.059 -0.089 0.000 0.898 182 L HN 0.304 nan 8.230 nan 0.000 0.433 183 T N 0.038 114.614 114.554 0.037 0.000 2.720 183 T HA -0.190 4.160 4.350 0.000 0.000 0.268 183 T C 1.783 176.582 174.700 0.165 0.000 1.037 183 T CA 1.785 63.945 62.100 0.100 0.000 1.144 183 T CB -0.408 68.503 68.868 0.073 0.000 0.864 183 T HN 0.270 nan 8.240 nan 0.000 0.444 184 L N 1.393 122.678 121.223 0.102 0.000 2.027 184 L HA 0.151 4.491 4.340 0.000 0.000 0.206 184 L C 2.619 179.548 176.870 0.100 0.000 1.074 184 L CA 1.853 56.742 54.840 0.083 0.000 0.745 184 L CB -1.208 40.878 42.059 0.046 0.000 0.898 184 L HN 0.219 nan 8.230 nan 0.000 0.433 185 A N -1.383 121.520 122.820 0.138 0.000 1.902 185 A HA -0.241 4.080 4.320 0.000 0.000 0.217 185 A C 2.404 180.090 177.584 0.170 0.000 1.181 185 A CA 1.895 54.042 52.037 0.183 0.000 0.623 185 A CB -1.449 17.746 19.000 0.326 0.000 0.818 185 A HN 0.620 nan 8.150 nan 0.000 0.443 186 C N -0.923 118.564 119.300 0.312 0.000 2.446 186 C HA -0.008 4.452 4.460 0.000 0.000 0.277 186 C C 2.631 177.798 174.990 0.294 0.000 1.275 186 C CA 0.854 60.106 59.018 0.390 0.000 1.727 186 C CB -1.505 26.520 27.740 0.474 0.000 2.010 186 C HN 0.632 nan 8.230 nan 0.000 0.486 187 L N 0.465 121.852 121.223 0.272 0.000 1.990 187 L HA -0.215 4.125 4.340 0.000 0.000 0.213 187 L C 2.743 179.572 176.870 -0.068 0.000 1.072 187 L CA 2.082 56.920 54.840 -0.003 0.000 0.755 187 L CB -1.283 40.776 42.059 -0.001 0.000 0.889 187 L HN 0.386 nan 8.230 nan 0.000 0.432 188 T N -0.645 113.879 114.554 -0.049 0.000 2.607 188 T HA -0.291 4.059 4.350 0.000 0.000 0.267 188 T C 1.910 176.509 174.700 -0.167 0.000 1.049 188 T CA 2.042 64.085 62.100 -0.096 0.000 1.162 188 T CB -0.204 68.617 68.868 -0.079 0.000 0.863 188 T HN 0.092 nan 8.240 nan 0.000 0.424 189 K N 0.996 121.223 120.400 -0.288 0.000 2.062 189 K HA 0.036 4.356 4.320 0.000 0.000 0.205 189 K C 2.329 178.772 176.600 -0.262 0.000 1.051 189 K CA 1.331 57.361 56.287 -0.428 0.000 0.941 189 K CB -0.185 31.672 32.500 -1.071 0.000 0.719 189 K HN 0.387 nan 8.250 nan 0.000 0.440 190 Q N -1.317 118.385 119.800 -0.163 0.000 2.354 190 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 190 Q C 1.618 177.574 176.000 -0.074 0.000 0.933 190 Q CA 0.986 56.763 55.803 -0.043 0.000 0.901 190 Q CB 0.419 29.233 28.738 0.126 0.000 1.007 190 Q HN 0.445 nan 8.270 nan 0.000 0.495 191 G N 0.200 108.927 108.800 -0.122 0.000 3.042 191 G HA2 -0.067 3.893 3.960 0.000 0.000 0.212 191 G HA3 -0.067 3.893 3.960 0.000 0.000 0.212 191 G C 0.073 174.914 174.900 -0.100 0.000 1.166 191 G CA -0.300 44.719 45.100 -0.135 0.000 0.767 191 G HN 0.276 nan 8.290 nan 0.000 0.546 192 Q N -0.832 118.909 119.800 -0.099 0.000 2.439 192 Q HA -0.170 4.170 4.340 0.000 0.000 0.325 192 Q C -0.051 175.907 176.000 -0.070 0.000 1.372 192 Q CA 0.412 56.164 55.803 -0.084 0.000 0.909 192 Q CB -2.114 26.585 28.738 -0.065 0.000 1.167 192 Q HN 0.655 nan 8.270 nan 0.000 0.418 193 V N -4.008 115.862 119.914 -0.073 0.000 3.113 193 V HA 0.622 4.742 4.120 0.000 0.000 0.316 193 V C 0.084 176.146 176.094 -0.053 0.000 1.125 193 V CA -1.216 61.051 62.300 -0.054 0.000 1.026 193 V CB 2.204 33.999 31.823 -0.046 0.000 1.080 193 V HN 0.059 nan 8.190 nan 0.000 0.444 194 D N 1.308 121.686 120.400 -0.036 0.000 2.414 194 D HA 0.150 4.790 4.640 0.000 0.000 0.242 194 D C 0.947 177.230 176.300 -0.028 0.000 1.129 194 D CA 0.039 54.021 54.000 -0.030 0.000 0.885 194 D CB 1.397 42.188 40.800 -0.016 0.000 1.198 194 D HN 0.664 nan 8.370 nan 0.000 0.437 195 L N 3.836 125.044 121.223 -0.025 0.000 2.034 195 L HA -0.307 4.033 4.340 0.000 0.000 0.217 195 L C 1.699 178.563 176.870 -0.010 0.000 1.077 195 L CA 2.018 56.849 54.840 -0.015 0.000 0.769 195 L CB -0.888 41.172 42.059 0.001 0.000 0.890 195 L HN 0.486 nan 8.230 nan 0.000 0.435 196 N N -0.835 117.862 118.700 -0.005 0.000 2.149 196 N HA -0.212 4.529 4.740 0.000 0.000 0.188 196 N C 1.492 176.999 175.510 -0.005 0.000 1.019 196 N CA 1.652 54.700 53.050 -0.003 0.000 0.857 196 N CB -0.194 38.295 38.487 0.003 0.000 0.997 196 N HN 0.447 nan 8.380 nan 0.000 0.426 197 D N -0.185 120.213 120.400 -0.002 0.000 2.104 197 D HA -0.132 4.508 4.640 0.000 0.000 0.194 197 D C 1.818 178.106 176.300 -0.021 0.000 0.994 197 D CA 1.540 55.544 54.000 0.007 0.000 0.830 197 D CB -0.632 40.175 40.800 0.010 0.000 0.959 197 D HN 0.457 nan 8.370 nan 0.000 0.452 198 A N 0.331 123.131 122.820 -0.032 0.000 1.898 198 A HA -0.109 4.211 4.320 0.000 0.000 0.216 198 A C 2.494 180.042 177.584 -0.060 0.000 1.181 198 A CA 1.092 53.100 52.037 -0.048 0.000 0.620 198 A CB -0.761 18.219 19.000 -0.033 0.000 0.819 198 A HN 0.138 nan 8.150 nan 0.000 0.442 199 V N 0.199 120.088 119.914 -0.041 0.000 2.332 199 V HA -0.290 3.830 4.120 0.000 0.000 0.248 199 V C 2.755 178.808 176.094 -0.069 0.000 1.055 199 V CA 2.192 64.468 62.300 -0.041 0.000 1.038 199 V CB -0.685 31.126 31.823 -0.021 0.000 0.651 199 V HN 0.562 nan 8.190 nan 0.000 0.450 200 Q N -0.594 119.158 119.800 -0.080 0.000 2.137 200 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 200 Q C 2.439 178.261 176.000 -0.296 0.000 0.960 200 Q CA 1.589 57.329 55.803 -0.105 0.000 0.847 200 Q CB -0.654 28.070 28.738 -0.023 0.000 0.915 200 Q HN 0.640 nan 8.270 nan 0.000 0.448 201 A N 1.232 123.798 122.820 -0.424 0.000 1.865 201 A HA -0.167 4.153 4.320 0.000 0.000 0.217 201 A C 2.245 179.628 177.584 -0.334 0.000 1.191 201 A CA 1.356 52.999 52.037 -0.656 0.000 0.623 201 A CB -0.822 17.959 19.000 -0.365 0.000 0.826 201 A HN 0.317 nan 8.150 nan 0.000 0.444 202 L N -0.841 120.273 121.223 -0.182 0.000 2.093 202 L HA -0.133 4.207 4.340 0.000 0.000 0.208 202 L C 2.750 179.568 176.870 -0.087 0.000 1.085 202 L CA 1.551 56.326 54.840 -0.107 0.000 0.755 202 L CB -1.016 41.006 42.059 -0.061 0.000 0.904 202 L HN 0.344 nan 8.230 nan 0.000 0.435 203 T N -0.677 113.825 114.554 -0.087 0.000 2.665 203 T HA -0.220 4.130 4.350 0.000 0.000 0.268 203 T C 1.451 176.123 174.700 -0.047 0.000 1.035 203 T CA 1.783 63.851 62.100 -0.052 0.000 1.151 203 T CB -0.290 68.552 68.868 -0.043 0.000 0.862 203 T HN 0.309 nan 8.240 nan 0.000 0.438 204 D N 0.587 120.935 120.400 -0.087 0.000 2.144 204 D HA -0.017 4.623 4.640 0.000 0.000 0.199 204 D C 1.989 178.273 176.300 -0.027 0.000 0.984 204 D CA 0.431 54.407 54.000 -0.041 0.000 0.834 204 D CB -0.455 40.329 40.800 -0.025 0.000 0.955 204 D HN 0.158 nan 8.370 nan 0.000 0.465 205 L N 0.780 121.968 121.223 -0.059 0.000 2.017 205 L HA 0.007 4.348 4.340 0.000 0.000 0.208 205 L C 2.212 179.069 176.870 -0.023 0.000 1.073 205 L CA 1.990 56.798 54.840 -0.053 0.000 0.745 205 L CB -1.012 40.997 42.059 -0.084 0.000 0.894 205 L HN 0.071 nan 8.230 nan 0.000 0.432 206 G N -0.525 108.273 108.800 -0.002 0.000 2.440 206 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 206 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 206 G C 1.655 176.613 174.900 0.096 0.000 1.154 206 G CA 1.108 46.253 45.100 0.074 0.000 0.767 206 G HN 0.431 nan 8.290 nan 0.000 0.552 207 L N 0.074 121.326 121.223 0.048 0.000 2.043 207 L HA -0.121 4.219 4.340 0.000 0.000 0.212 207 L C 2.879 179.780 176.870 0.052 0.000 1.075 207 L CA 0.959 55.825 54.840 0.044 0.000 0.752 207 L CB -0.343 41.733 42.059 0.027 0.000 0.891 207 L HN 0.217 nan 8.230 nan 0.000 0.432 208 I N -1.602 118.995 120.570 0.045 0.000 2.286 208 I HA -0.339 3.831 4.170 0.000 0.000 0.248 208 I C 2.416 178.574 176.117 0.068 0.000 1.115 208 I CA 1.168 62.487 61.300 0.032 0.000 1.392 208 I CB -0.316 37.685 38.000 0.002 0.000 1.065 208 I HN 0.248 nan 8.210 nan 0.000 0.418 209 Y N 2.006 122.265 120.300 -0.069 0.000 2.497 209 Y HA -0.216 4.334 4.550 0.000 0.000 0.292 209 Y C 2.737 178.707 175.900 0.117 0.000 1.137 209 Y CA 1.458 59.532 58.100 -0.043 0.000 1.285 209 Y CB -0.827 37.587 38.460 -0.078 0.000 0.991 209 Y HN 0.319 nan 8.280 nan 0.000 0.556 210 T N -2.991 111.611 114.554 0.080 0.000 2.915 210 T HA -0.035 4.316 4.350 0.000 0.000 0.269 210 T C 1.787 176.560 174.700 0.123 0.000 1.071 210 T CA 1.160 63.281 62.100 0.035 0.000 1.132 210 T CB -0.392 68.492 68.868 0.028 0.000 0.878 210 T HN 0.275 nan 8.240 nan 0.000 0.479 211 A N 1.074 123.965 122.820 0.119 0.000 2.211 211 A HA 0.486 4.806 4.320 0.000 0.000 0.208 211 A C 0.709 178.271 177.584 -0.036 0.000 1.250 211 A CA 0.018 52.123 52.037 0.114 0.000 0.935 211 A CB 0.444 19.474 19.000 0.049 0.000 0.982 211 A HN 0.724 nan 8.150 nan 0.000 0.490 212 K N -2.136 118.062 120.400 -0.337 0.000 2.579 212 K HA 0.424 4.744 4.320 0.000 0.000 0.284 212 K C -1.539 174.590 176.600 -0.786 0.000 0.990 212 K CA -0.772 55.015 56.287 -0.833 0.000 0.880 212 K CB 0.820 33.124 32.500 -0.327 0.000 1.488 212 K HN -0.032 nan 8.250 nan 0.000 0.425 213 Y N 1.957 121.763 120.300 -0.822 0.000 2.402 213 Y HA 0.229 4.779 4.550 0.000 0.000 0.333 213 Y C -2.161 173.672 175.900 -0.112 0.000 1.076 213 Y CA -1.232 56.758 58.100 -0.183 0.000 1.299 213 Y CB 1.031 39.480 38.460 -0.019 0.000 1.197 213 Y HN 0.433 nan 8.280 nan 0.000 0.517 214 P HA 0.064 nan 4.420 nan 0.000 0.271 214 P C -1.299 176.077 177.300 0.127 0.000 1.216 214 P CA -0.053 63.015 63.100 -0.053 0.000 0.771 214 P CB 0.625 32.229 31.700 -0.161 0.000 0.864 215 N N -0.031 118.713 118.700 0.075 0.000 2.741 215 N HA 0.206 4.946 4.740 0.000 0.000 0.310 215 N C 1.031 176.568 175.510 0.046 0.000 1.295 215 N CA -0.515 52.581 53.050 0.078 0.000 0.893 215 N CB -0.854 37.662 38.487 0.048 0.000 1.247 215 N HN 0.301 nan 8.380 nan 0.000 0.596 216 T N -3.023 111.552 114.554 0.036 0.000 2.788 216 T HA -0.190 4.160 4.350 0.000 0.000 0.268 216 T C 1.728 176.439 174.700 0.018 0.000 1.044 216 T CA 1.962 64.078 62.100 0.027 0.000 1.139 216 T CB -0.963 67.918 68.868 0.021 0.000 0.867 216 T HN 0.615 nan 8.240 nan 0.000 0.454 217 S N 1.728 117.436 115.700 0.015 0.000 2.368 217 S HA -0.146 4.325 4.470 0.000 0.000 0.224 217 S C 1.786 176.392 174.600 0.010 0.000 1.029 217 S CA 1.144 59.350 58.200 0.010 0.000 0.988 217 S CB -0.705 62.499 63.200 0.007 0.000 0.838 217 S HN 0.501 nan 8.310 nan 0.000 0.462 218 D N 1.596 122.002 120.400 0.010 0.000 2.104 218 D HA -0.083 4.557 4.640 0.000 0.000 0.194 218 D C 1.932 178.239 176.300 0.012 0.000 0.994 218 D CA 1.211 55.216 54.000 0.008 0.000 0.830 218 D CB -0.533 40.267 40.800 -0.001 0.000 0.959 218 D HN 0.373 nan 8.370 nan 0.000 0.452 219 L N 1.199 122.430 121.223 0.013 0.000 2.027 219 L HA -0.134 4.206 4.340 0.000 0.000 0.206 219 L C 1.839 178.721 176.870 0.018 0.000 1.074 219 L CA 1.745 56.594 54.840 0.016 0.000 0.745 219 L CB -0.507 41.563 42.059 0.018 0.000 0.898 219 L HN -0.091 nan 8.230 nan 0.000 0.433 220 D N -0.435 119.974 120.400 0.015 0.000 2.104 220 D HA -0.293 4.347 4.640 0.000 0.000 0.194 220 D C 2.311 178.617 176.300 0.009 0.000 0.994 220 D CA 1.554 55.560 54.000 0.010 0.000 0.830 220 D CB -0.005 40.799 40.800 0.007 0.000 0.959 220 D HN 0.375 nan 8.370 nan 0.000 0.452 221 R N 0.346 120.852 120.500 0.010 0.000 2.083 221 R HA -0.130 4.210 4.340 0.000 0.000 0.237 221 R C 2.762 179.072 176.300 0.017 0.000 1.137 221 R CA 1.136 57.241 56.100 0.008 0.000 0.951 221 R CB -0.474 29.831 30.300 0.008 0.000 0.851 221 R HN 0.225 nan 8.270 nan 0.000 0.434 222 L N 0.250 121.498 121.223 0.041 0.000 2.131 222 L HA -0.147 4.193 4.340 0.000 0.000 0.210 222 L C 2.266 179.194 176.870 0.098 0.000 1.092 222 L CA 1.640 56.539 54.840 0.099 0.000 0.759 222 L CB -0.485 41.646 42.059 0.120 0.000 0.903 222 L HN 0.354 nan 8.230 nan 0.000 0.435 223 T N -0.930 113.654 114.554 0.050 0.000 2.915 223 T HA -0.174 4.176 4.350 0.000 0.000 0.269 223 T C 1.825 176.521 174.700 -0.006 0.000 1.071 223 T CA 0.984 63.105 62.100 0.034 0.000 1.132 223 T CB -0.083 68.793 68.868 0.014 0.000 0.878 223 T HN 0.445 nan 8.240 nan 0.000 0.479 224 Q N 0.991 120.777 119.800 -0.023 0.000 2.224 224 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 224 Q C 2.517 178.457 176.000 -0.100 0.000 0.970 224 Q CA 1.495 57.270 55.803 -0.048 0.000 0.865 224 Q CB -0.116 28.601 28.738 -0.036 0.000 0.922 224 Q HN 0.624 nan 8.270 nan 0.000 0.445 225 S N -0.739 114.859 115.700 -0.170 0.000 2.492 225 S HA 0.019 4.490 4.470 0.000 0.000 0.218 225 S C 0.550 174.804 174.600 -0.576 0.000 1.016 225 S CA -0.259 57.720 58.200 -0.368 0.000 0.916 225 S CB 0.224 63.159 63.200 -0.441 0.000 0.791 225 S HN 0.277 nan 8.310 nan 0.000 0.513 226 H N 1.482 120.539 119.070 -0.022 0.000 2.675 226 H HA 0.366 4.922 4.556 0.000 0.000 0.258 226 H C -2.431 172.877 175.328 -0.035 0.000 1.271 226 H CA -1.872 54.160 56.048 -0.027 0.000 1.462 226 H CB 1.225 30.971 29.762 -0.026 0.000 1.467 226 H HN 0.175 nan 8.280 nan 0.000 0.501 227 P HA -0.189 nan 4.420 nan 0.000 0.217 227 P C 1.752 179.047 177.300 -0.010 0.000 1.148 227 P CA 0.698 63.799 63.100 0.002 0.000 0.834 227 P CB 0.373 32.065 31.700 -0.013 0.000 0.783 228 I N -1.025 119.544 120.570 -0.002 0.000 2.361 228 I HA -0.181 3.989 4.170 0.000 0.000 0.251 228 I C 1.772 177.844 176.117 -0.074 0.000 1.133 228 I CA 1.349 62.617 61.300 -0.052 0.000 1.413 228 I CB -0.899 37.070 38.000 -0.052 0.000 1.073 228 I HN -0.122 nan 8.210 nan 0.000 0.424 229 L N 0.794 122.003 121.223 -0.025 0.000 2.465 229 L HA -0.122 4.218 4.340 0.000 0.000 0.224 229 L C 1.480 178.329 176.870 -0.035 0.000 1.145 229 L CA 0.938 55.761 54.840 -0.028 0.000 0.834 229 L CB -0.968 41.099 42.059 0.013 0.000 0.944 229 L HN 0.461 nan 8.230 nan 0.000 0.451 230 N N -0.825 117.851 118.700 -0.039 0.000 2.571 230 N HA -0.132 4.608 4.740 0.000 0.000 0.189 230 N C 1.449 176.919 175.510 -0.067 0.000 1.154 230 N CA 0.626 53.653 53.050 -0.038 0.000 0.907 230 N CB -0.238 38.233 38.487 -0.027 0.000 0.977 230 N HN 0.313 nan 8.380 nan 0.000 0.449 231 M N -0.170 119.352 119.600 -0.131 0.000 2.562 231 M HA 0.128 4.608 4.480 0.000 0.000 0.257 231 M C 0.010 176.248 176.300 -0.104 0.000 1.099 231 M CA 0.443 55.608 55.300 -0.224 0.000 1.099 231 M CB -0.040 32.243 32.600 -0.528 0.000 1.427 231 M HN 0.140 nan 8.290 nan 0.000 0.489 232 I N 0.672 121.225 120.570 -0.027 0.000 2.395 232 I HA 0.049 4.220 4.170 0.000 0.000 0.289 232 I C 0.257 176.417 176.117 0.073 0.000 1.023 232 I CA -0.308 61.033 61.300 0.070 0.000 1.350 232 I CB 0.587 38.621 38.000 0.057 0.000 1.409 232 I HN -0.094 nan 8.210 nan 0.000 0.507 233 D N 3.763 124.227 120.400 0.106 0.000 2.256 233 D HA 0.130 4.770 4.640 0.000 0.000 0.250 233 D C 0.892 177.232 176.300 0.067 0.000 1.093 233 D CA -0.067 53.980 54.000 0.078 0.000 0.882 233 D CB 1.630 42.482 40.800 0.086 0.000 1.185 233 D HN 0.648 nan 8.370 nan 0.000 0.437 234 T N -0.298 114.285 114.554 0.049 0.000 3.086 234 T HA 0.090 4.441 4.350 0.000 0.000 0.250 234 T C 0.828 175.548 174.700 0.034 0.000 1.074 234 T CA 0.080 62.206 62.100 0.045 0.000 0.988 234 T CB 0.230 69.120 68.868 0.037 0.000 0.988 234 T HN 0.450 nan 8.240 nan 0.000 0.530 238 S N 0.132 115.844 115.700 0.020 0.000 2.595 238 S HA 0.224 4.695 4.470 0.000 0.000 0.235 238 S C 0.486 175.090 174.600 0.007 0.000 0.974 238 S CA 0.095 58.310 58.200 0.024 0.000 0.942 238 S CB -1.082 62.134 63.200 0.027 0.000 0.766 238 S HN 0.620 nan 8.310 nan 0.000 0.536 239 L N 1.617 122.837 121.223 -0.006 0.000 2.317 239 L HA 0.480 4.820 4.340 0.000 0.000 0.281 239 L C 0.503 177.358 176.870 -0.025 0.000 1.024 239 L CA -0.745 54.077 54.840 -0.029 0.000 0.810 239 L CB 0.584 42.623 42.059 -0.034 0.000 1.240 239 L HN 0.053 nan 8.230 nan 0.000 0.427 240 N N 1.817 120.485 118.700 -0.052 0.000 2.735 240 N HA -0.210 4.530 4.740 0.000 0.000 0.248 240 N C -0.879 174.650 175.510 0.031 0.000 1.083 240 N CA 1.235 54.265 53.050 -0.034 0.000 0.703 240 N CB -0.847 37.620 38.487 -0.034 0.000 1.005 240 N HN 0.663 nan 8.380 nan 0.000 0.550 241 I N -4.547 116.064 120.570 0.068 0.000 3.457 241 I HA 0.806 4.976 4.170 0.000 0.000 0.307 241 I C 0.456 176.737 176.117 0.273 0.000 1.138 241 I CA -0.771 60.613 61.300 0.139 0.000 0.974 241 I CB 2.080 40.131 38.000 0.084 0.000 1.324 241 I HN 0.069 nan 8.210 nan 0.000 0.485 242 S N -0.529 115.313 115.700 0.237 0.000 2.740 242 S HA 0.607 5.077 4.470 0.000 0.000 0.300 242 S C 0.754 175.360 174.600 0.011 0.000 1.147 242 S CA -0.264 58.079 58.200 0.238 0.000 0.871 242 S CB 0.874 64.262 63.200 0.313 0.000 1.173 242 S HN 1.104 nan 8.310 nan 0.000 0.510 243 G N -0.653 108.045 108.800 -0.170 0.000 2.535 243 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 243 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 243 G C 0.340 174.897 174.900 -0.572 0.000 1.122 243 G CA 0.519 45.382 45.100 -0.395 0.000 0.769 243 G HN 0.714 nan 8.290 nan 0.000 0.549 244 Y N 0.067 120.291 120.300 -0.126 0.000 2.457 244 Y HA 0.256 4.806 4.550 0.000 0.000 0.263 244 Y C 0.850 176.510 175.900 -0.401 0.000 1.164 244 Y CA -0.814 57.158 58.100 -0.214 0.000 1.274 244 Y CB -0.158 38.234 38.460 -0.112 0.000 1.097 244 Y HN 0.099 nan 8.280 nan 0.000 0.523 245 N N -0.334 118.219 118.700 -0.245 0.000 2.492 245 N HA 0.305 5.045 4.740 0.000 0.000 0.289 245 N C -1.340 173.936 175.510 -0.389 0.000 1.133 245 N CA -0.656 52.229 53.050 -0.275 0.000 0.961 245 N CB 0.637 39.103 38.487 -0.036 0.000 1.186 245 N HN -0.103 nan 8.380 nan 0.000 0.493 246 F N 0.879 120.869 119.950 0.066 0.000 2.508 246 F HA 0.240 4.767 4.527 0.000 0.000 0.329 246 F C 0.669 176.492 175.800 0.038 0.000 1.198 246 F CA -0.866 57.161 58.000 0.046 0.000 1.268 246 F CB -0.473 38.551 39.000 0.041 0.000 1.584 246 F HN 0.302 nan 8.300 nan 0.000 0.570 247 S N 0.022 115.805 115.700 0.138 0.000 2.617 247 S HA 0.210 4.680 4.470 0.000 0.000 0.269 247 S C 1.196 175.859 174.600 0.106 0.000 1.292 247 S CA -0.824 57.441 58.200 0.108 0.000 1.010 247 S CB 1.417 64.661 63.200 0.074 0.000 0.944 247 S HN 0.440 nan 8.310 nan 0.000 0.536 248 L N 2.676 123.956 121.223 0.094 0.000 2.043 248 L HA 0.049 4.389 4.340 0.000 0.000 0.212 248 L C 2.372 179.294 176.870 0.086 0.000 1.075 248 L CA 2.499 57.391 54.840 0.087 0.000 0.752 248 L CB -1.669 40.457 42.059 0.112 0.000 0.891 248 L HN 1.006 nan 8.230 nan 0.000 0.432 249 G N -1.178 107.692 108.800 0.116 0.000 2.476 249 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 249 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 249 G C 1.597 176.535 174.900 0.063 0.000 1.164 249 G CA 1.061 46.236 45.100 0.125 0.000 0.768 249 G HN 0.664 nan 8.290 nan 0.000 0.560 250 A N 0.923 123.777 122.820 0.057 0.000 1.930 250 A HA 0.341 4.661 4.320 0.000 0.000 0.217 250 A C 2.798 180.399 177.584 0.030 0.000 1.175 250 A CA 2.173 54.235 52.037 0.041 0.000 0.627 250 A CB -0.681 18.339 19.000 0.032 0.000 0.815 250 A HN 0.791 nan 8.150 nan 0.000 0.443 251 A N -0.601 122.239 122.820 0.034 0.000 1.898 251 A HA 0.053 4.374 4.320 0.000 0.000 0.216 251 A C 2.205 179.749 177.584 -0.066 0.000 1.181 251 A CA 1.619 53.663 52.037 0.011 0.000 0.620 251 A CB -0.854 18.162 19.000 0.026 0.000 0.819 251 A HN 0.348 nan 8.150 nan 0.000 0.442 252 V N 0.431 120.260 119.914 -0.142 0.000 2.343 252 V HA -0.274 3.846 4.120 0.000 0.000 0.247 252 V C 2.545 178.475 176.094 -0.272 0.000 1.051 252 V CA 2.366 64.462 62.300 -0.340 0.000 1.036 252 V CB -0.637 30.788 31.823 -0.665 0.000 0.654 252 V HN 0.678 nan 8.190 nan 0.000 0.451 253 K N 0.205 120.527 120.400 -0.130 0.000 2.063 253 K HA -0.209 4.111 4.320 0.000 0.000 0.208 253 K C 2.194 178.799 176.600 0.010 0.000 1.048 253 K CA 1.651 57.931 56.287 -0.012 0.000 0.928 253 K CB -0.316 32.223 32.500 0.064 0.000 0.713 253 K HN 0.432 nan 8.250 nan 0.000 0.442 254 A N 0.801 123.619 122.820 -0.003 0.000 1.877 254 A HA -0.087 4.233 4.320 0.000 0.000 0.216 254 A C 2.394 179.976 177.584 -0.005 0.000 1.186 254 A CA 1.944 53.983 52.037 0.002 0.000 0.620 254 A CB -1.312 17.694 19.000 0.009 0.000 0.822 254 A HN 0.552 nan 8.150 nan 0.000 0.443 255 G N -0.485 108.300 108.800 -0.026 0.000 2.442 255 G HA2 -0.033 3.928 3.960 0.000 0.000 0.219 255 G HA3 -0.033 3.928 3.960 0.000 0.000 0.219 255 G C 1.700 176.620 174.900 0.034 0.000 1.141 255 G CA 1.478 46.568 45.100 -0.017 0.000 0.763 255 G HN 0.858 nan 8.290 nan 0.000 0.554 256 A N -0.236 122.630 122.820 0.078 0.000 1.978 256 A HA -0.079 4.242 4.320 0.000 0.000 0.220 256 A C 2.423 180.050 177.584 0.071 0.000 1.170 256 A CA 1.731 53.858 52.037 0.151 0.000 0.636 256 A CB -0.766 18.385 19.000 0.252 0.000 0.810 256 A HN 0.437 nan 8.150 nan 0.000 0.448 257 C N -0.788 118.537 119.300 0.040 0.000 2.514 257 C HA 0.121 4.581 4.460 0.000 0.000 0.271 257 C C 2.349 177.343 174.990 0.007 0.000 1.399 257 C CA 0.380 59.408 59.018 0.016 0.000 1.765 257 C CB -0.871 26.869 27.740 0.000 0.000 1.893 257 C HN 0.554 nan 8.230 nan 0.000 0.531 258 M N 0.467 120.072 119.600 0.009 0.000 2.595 258 M HA 0.218 4.698 4.480 0.000 0.000 0.248 258 M C 0.476 176.779 176.300 0.005 0.000 1.119 258 M CA 0.737 56.037 55.300 0.000 0.000 1.079 258 M CB -0.855 31.739 32.600 -0.010 0.000 1.472 258 M HN 0.288 nan 8.290 nan 0.000 0.501 259 L N 0.863 122.095 121.223 0.015 0.000 2.399 259 L HA 0.117 4.457 4.340 0.000 0.000 0.266 259 L C 1.307 178.183 176.870 0.011 0.000 1.114 259 L CA -0.687 54.162 54.840 0.015 0.000 0.804 259 L CB 0.724 42.796 42.059 0.022 0.000 1.146 259 L HN 0.151 nan 8.230 nan 0.000 0.451 260 D N 0.315 120.720 120.400 0.009 0.000 2.117 260 D HA -0.008 4.633 4.640 0.000 0.000 0.198 260 D C 0.911 177.216 176.300 0.008 0.000 0.982 260 D CA 1.112 55.117 54.000 0.008 0.000 0.828 260 D CB 0.061 40.865 40.800 0.007 0.000 0.967 260 D HN 0.583 nan 8.370 nan 0.000 0.464 261 G N -2.337 106.466 108.800 0.006 0.000 3.187 261 G HA2 0.444 4.404 3.960 0.000 0.000 0.175 261 G HA3 0.444 4.404 3.960 0.000 0.000 0.175 261 G C 0.631 175.530 174.900 -0.002 0.000 1.112 261 G CA -0.002 45.099 45.100 0.003 0.000 0.821 261 G HN 0.786 nan 8.290 nan 0.000 0.636 262 G N -0.174 108.621 108.800 -0.008 0.000 2.136 262 G HA2 -0.167 3.793 3.960 0.000 0.000 0.242 262 G HA3 -0.167 3.793 3.960 0.000 0.000 0.242 262 G C 0.539 175.417 174.900 -0.037 0.000 0.989 262 G CA 0.790 45.879 45.100 -0.019 0.000 0.682 262 G HN 1.692 nan 8.290 nan 0.000 0.522 263 N N -1.580 117.103 118.700 -0.029 0.000 2.747 263 N HA -0.150 4.590 4.740 0.000 0.000 0.249 263 N C 0.554 176.027 175.510 -0.062 0.000 1.107 263 N CA 1.571 54.600 53.050 -0.036 0.000 0.707 263 N CB -1.072 37.391 38.487 -0.040 0.000 1.054 263 N HN 0.574 nan 8.380 nan 0.000 0.555 264 M N 0.993 120.558 119.600 -0.059 0.000 2.268 264 M HA 0.075 4.555 4.480 0.000 0.000 0.349 264 M C 1.908 178.143 176.300 -0.108 0.000 1.485 264 M CA 0.151 55.398 55.300 -0.088 0.000 1.094 264 M CB 0.102 32.685 32.600 -0.028 0.000 1.843 264 M HN 0.155 nan 8.290 nan 0.000 0.460 265 L N 2.111 123.223 121.223 -0.185 0.000 2.189 265 L HA -0.240 4.100 4.340 0.000 0.000 0.214 265 L C 1.634 178.185 176.870 -0.531 0.000 1.097 265 L CA 1.164 55.821 54.840 -0.305 0.000 0.764 265 L CB -0.530 41.298 42.059 -0.386 0.000 0.900 265 L HN 0.612 nan 8.230 nan 0.000 0.436 266 E N -0.209 119.714 120.200 -0.463 0.000 2.209 266 E HA -0.188 4.162 4.350 0.000 0.000 0.196 266 E C 1.985 178.578 176.600 -0.012 0.000 0.993 266 E CA 1.696 57.926 56.400 -0.283 0.000 0.819 266 E CB -0.284 29.394 29.700 -0.037 0.000 0.745 266 E HN 0.539 nan 8.360 nan 0.000 0.477 267 T N -1.988 112.573 114.554 0.012 0.000 3.144 267 T HA 0.201 4.551 4.350 0.000 0.000 0.249 267 T C 0.661 175.490 174.700 0.214 0.000 1.089 267 T CA -0.305 61.865 62.100 0.118 0.000 0.989 267 T CB -0.368 68.549 68.868 0.081 0.000 0.992 267 T HN -0.063 nan 8.240 nan 0.000 0.540 268 I N 1.976 122.656 120.570 0.184 0.000 2.648 268 I HA 0.195 4.365 4.170 0.000 0.000 0.284 268 I C 0.475 176.739 176.117 0.244 0.000 1.153 268 I CA -0.037 61.386 61.300 0.205 0.000 1.426 268 I CB 0.675 38.775 38.000 0.167 0.000 1.381 268 I HN 0.123 nan 8.210 nan 0.000 0.571 269 K N 5.640 126.113 120.400 0.121 0.000 2.221 269 K HA 0.606 4.926 4.320 0.000 0.000 0.258 269 K C -1.416 175.094 176.600 -0.150 0.000 0.944 269 K CA -0.616 55.569 56.287 -0.171 0.000 0.823 269 K CB 2.139 34.463 32.500 -0.293 0.000 1.113 269 K HN 0.386 nan 8.250 nan 0.000 0.431 270 V N 3.039 122.812 119.914 -0.235 0.000 2.581 270 V HA 0.608 4.729 4.120 0.000 0.000 0.303 270 V C -0.831 175.137 176.094 -0.211 0.000 1.041 270 V CA -0.130 62.057 62.300 -0.189 0.000 0.907 270 V CB 1.812 33.540 31.823 -0.159 0.000 0.994 270 V HN 1.010 nan 8.190 nan 0.000 0.442 271 S N 4.950 120.561 115.700 -0.149 0.000 2.704 271 S HA 0.675 5.145 4.470 0.000 0.000 0.296 271 S C -2.498 172.046 174.600 -0.095 0.000 1.138 271 S CA -1.364 56.759 58.200 -0.128 0.000 0.875 271 S CB 1.873 65.012 63.200 -0.102 0.000 1.151 271 S HN 0.479 nan 8.310 nan 0.000 0.500 272 P HA 0.010 nan 4.420 nan 0.000 0.225 272 P C 1.068 178.341 177.300 -0.045 0.000 1.148 272 P CA 0.897 63.960 63.100 -0.061 0.000 0.779 272 P CB 0.081 31.749 31.700 -0.052 0.000 0.780 273 Q N -1.405 118.373 119.800 -0.036 0.000 2.269 273 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 273 Q C 1.753 177.752 176.000 -0.002 0.000 0.946 273 Q CA 1.655 57.449 55.803 -0.015 0.000 0.877 273 Q CB -0.820 27.915 28.738 -0.006 0.000 0.963 273 Q HN 0.376 nan 8.270 nan 0.000 0.472 274 T N -3.119 111.425 114.554 -0.016 0.000 2.990 274 T HA 0.074 4.424 4.350 0.000 0.000 0.250 274 T C 1.751 176.388 174.700 -0.106 0.000 1.041 274 T CA 0.296 62.393 62.100 -0.004 0.000 1.010 274 T CB 0.039 68.931 68.868 0.040 0.000 1.003 274 T HN -0.013 nan 8.240 nan 0.000 0.499 275 M N 3.133 122.671 119.600 -0.103 0.000 2.082 275 M HA -0.103 4.377 4.480 0.000 0.000 0.258 275 M C 1.205 177.444 176.300 -0.102 0.000 1.071 275 M CA 1.978 57.206 55.300 -0.121 0.000 1.103 275 M CB -0.906 31.639 32.600 -0.092 0.000 1.307 275 M HN 0.037 nan 8.290 nan 0.000 0.409 276 D N -0.185 120.179 120.400 -0.061 0.000 2.149 276 D HA -0.074 4.566 4.640 0.000 0.000 0.198 276 D C 2.036 178.317 176.300 -0.032 0.000 0.990 276 D CA 1.711 55.689 54.000 -0.038 0.000 0.839 276 D CB -0.860 39.929 40.800 -0.019 0.000 0.948 276 D HN 0.634 nan 8.370 nan 0.000 0.460 277 G N 0.193 108.979 108.800 -0.024 0.000 2.408 277 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 277 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 277 G C 1.721 176.600 174.900 -0.035 0.000 1.150 277 G CA 0.201 45.319 45.100 0.029 0.000 0.776 277 G HN 0.253 nan 8.290 nan 0.000 0.542 278 I N 0.304 120.724 120.570 -0.249 0.000 2.202 278 I HA -0.091 4.079 4.170 0.000 0.000 0.242 278 I C 2.645 178.687 176.117 -0.125 0.000 1.091 278 I CA 0.649 61.733 61.300 -0.361 0.000 1.368 278 I CB -0.145 37.530 38.000 -0.541 0.000 1.058 278 I HN 0.102 nan 8.210 nan 0.000 0.410 279 L N 0.420 121.592 121.223 -0.086 0.000 2.083 279 L HA -0.224 4.117 4.340 0.000 0.000 0.209 279 L C 2.547 179.415 176.870 -0.004 0.000 1.083 279 L CA 1.168 55.993 54.840 -0.024 0.000 0.752 279 L CB -0.523 41.525 42.059 -0.019 0.000 0.899 279 L HN 0.169 nan 8.230 nan 0.000 0.433 280 K N 0.003 120.400 120.400 -0.006 0.000 2.057 280 K HA -0.121 4.199 4.320 0.000 0.000 0.207 280 K C 2.169 178.773 176.600 0.006 0.000 1.049 280 K CA 1.673 57.962 56.287 0.004 0.000 0.931 280 K CB -0.165 32.343 32.500 0.014 0.000 0.714 280 K HN 0.043 nan 8.250 nan 0.000 0.440 281 S N 0.169 115.882 115.700 0.021 0.000 2.371 281 S HA 0.003 4.473 4.470 0.000 0.000 0.224 281 S C 1.820 176.421 174.600 0.001 0.000 1.029 281 S CA 1.223 59.443 58.200 0.033 0.000 0.978 281 S CB -0.286 62.973 63.200 0.098 0.000 0.833 281 S HN 0.270 nan 8.310 nan 0.000 0.466 282 I N 1.663 122.234 120.570 0.002 0.000 2.163 282 I HA -0.221 3.949 4.170 0.000 0.000 0.243 282 I C 2.033 178.098 176.117 -0.086 0.000 1.085 282 I CA 1.202 62.497 61.300 -0.008 0.000 1.347 282 I CB -0.437 37.608 38.000 0.075 0.000 1.044 282 I HN 0.237 nan 8.210 nan 0.000 0.408 283 L N 0.470 121.661 121.223 -0.053 0.000 2.079 283 L HA -0.247 4.093 4.340 0.000 0.000 0.210 283 L C 2.625 179.427 176.870 -0.112 0.000 1.081 283 L CA 1.386 56.172 54.840 -0.090 0.000 0.752 283 L CB -0.690 41.349 42.059 -0.033 0.000 0.896 283 L HN 0.278 nan 8.230 nan 0.000 0.433 284 K N 0.326 120.680 120.400 -0.076 0.000 2.063 284 K HA -0.175 4.146 4.320 0.000 0.000 0.208 284 K C 1.978 178.510 176.600 -0.114 0.000 1.048 284 K CA 1.553 57.795 56.287 -0.074 0.000 0.928 284 K CB 0.026 32.502 32.500 -0.041 0.000 0.713 284 K HN 0.112 nan 8.250 nan 0.000 0.442 285 V N 1.561 121.391 119.914 -0.140 0.000 2.358 285 V HA -0.216 3.904 4.120 0.000 0.000 0.246 285 V C 2.420 178.324 176.094 -0.318 0.000 1.047 285 V CA 1.896 64.081 62.300 -0.191 0.000 1.035 285 V CB -0.491 31.235 31.823 -0.162 0.000 0.658 285 V HN 0.415 nan 8.190 nan 0.000 0.452 286 K N 0.637 120.787 120.400 -0.416 0.000 2.020 286 K HA -0.294 4.027 4.320 0.000 0.000 0.212 286 K C 2.385 178.775 176.600 -0.349 0.000 1.050 286 K CA 2.080 58.028 56.287 -0.565 0.000 0.929 286 K CB -0.267 31.857 32.500 -0.627 0.000 0.714 286 K HN 0.315 nan 8.250 nan 0.000 0.443 287 K N 0.384 120.649 120.400 -0.225 0.000 2.026 287 K HA -0.142 4.178 4.320 0.000 0.000 0.208 287 K C 1.945 178.473 176.600 -0.121 0.000 1.048 287 K CA 1.515 57.718 56.287 -0.140 0.000 0.929 287 K CB -0.245 32.196 32.500 -0.097 0.000 0.713 287 K HN 0.263 nan 8.250 nan 0.000 0.439 288 A N 1.145 123.887 122.820 -0.130 0.000 1.930 288 A HA -0.043 4.277 4.320 0.000 0.000 0.217 288 A C 2.130 179.656 177.584 -0.096 0.000 1.175 288 A CA 1.093 53.073 52.037 -0.095 0.000 0.627 288 A CB -0.227 18.722 19.000 -0.085 0.000 0.815 288 A HN 0.346 nan 8.150 nan 0.000 0.443 289 L N -1.633 119.489 121.223 -0.169 0.000 2.616 289 L HA 0.243 4.583 4.340 0.000 0.000 0.229 289 L C 1.382 178.183 176.870 -0.116 0.000 1.110 289 L CA 0.433 55.182 54.840 -0.152 0.000 0.884 289 L CB -0.010 41.873 42.059 -0.294 0.000 1.115 289 L HN 0.558 nan 8.230 nan 0.000 0.481 290 G N 1.525 110.237 108.800 -0.147 0.000 2.298 290 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 290 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 290 G C 0.225 175.078 174.900 -0.079 0.000 1.075 290 G CA -0.007 45.060 45.100 -0.056 0.000 0.960 290 G HN 0.201 nan 8.290 nan 0.000 0.502 291 M N -0.912 118.365 119.600 -0.538 0.000 2.226 291 M HA 0.632 5.112 4.480 0.000 0.000 0.324 291 M C 0.656 176.806 176.300 -0.251 0.000 1.112 291 M CA 0.309 54.974 55.300 -1.058 0.000 1.176 291 M CB 0.405 32.033 32.600 -1.620 0.000 1.430 291 M HN 0.581 nan 8.290 nan 0.000 0.462 292 F N -0.826 119.140 119.950 0.026 0.000 2.713 292 F HA 0.652 5.179 4.527 0.000 0.000 0.311 292 F C -1.451 174.617 175.800 0.447 0.000 1.141 292 F CA -1.559 56.612 58.000 0.285 0.000 0.939 292 F CB 0.722 39.847 39.000 0.209 0.000 1.325 292 F HN 0.188 nan 8.300 nan 0.000 0.453 293 I N 2.193 123.045 120.570 0.470 0.000 2.342 293 I HA 0.278 4.448 4.170 0.000 0.000 0.291 293 I C 0.546 176.912 176.117 0.416 0.000 1.010 293 I CA -0.090 61.370 61.300 0.267 0.000 1.308 293 I CB 0.909 38.990 38.000 0.135 0.000 1.400 293 I HN 0.782 nan 8.210 nan 0.000 0.488 294 S N 3.721 119.630 115.700 0.348 0.000 2.614 294 S HA 0.110 4.580 4.470 0.000 0.000 0.265 294 S C 0.757 175.499 174.600 0.235 0.000 1.303 294 S CA -0.390 58.041 58.200 0.386 0.000 1.000 294 S CB 0.628 64.004 63.200 0.295 0.000 0.935 294 S HN 0.666 nan 8.310 nan 0.000 0.551 295 D N 0.514 121.045 120.400 0.219 0.000 2.340 295 D HA 0.127 4.767 4.640 0.000 0.000 0.217 295 D C 0.092 176.451 176.300 0.100 0.000 1.081 295 D CA -0.027 54.071 54.000 0.164 0.000 0.842 295 D CB -0.334 40.625 40.800 0.266 0.000 0.934 295 D HN 0.281 nan 8.370 nan 0.000 0.511 296 T N 3.193 117.808 114.554 0.102 0.000 2.780 296 T HA 0.331 4.682 4.350 0.000 0.000 0.294 296 T C -2.434 172.287 174.700 0.034 0.000 0.949 296 T CA -1.188 60.950 62.100 0.063 0.000 1.074 296 T CB 1.549 70.459 68.868 0.070 0.000 0.910 296 T HN 0.079 nan 8.240 nan 0.000 0.501 297 P HA 0.522 nan 4.420 nan 0.000 0.274 297 P C 0.609 177.905 177.300 -0.006 0.000 1.237 297 P CA 0.194 63.291 63.100 -0.006 0.000 0.793 297 P CB 0.715 32.406 31.700 -0.016 0.000 0.977 298 G N 0.550 109.340 108.800 -0.017 0.000 2.358 298 G HA2 -0.108 3.852 3.960 0.000 0.000 0.198 298 G HA3 -0.108 3.852 3.960 0.000 0.000 0.198 298 G C -1.013 173.872 174.900 -0.024 0.000 1.220 298 G CA -0.665 44.423 45.100 -0.021 0.000 1.187 298 G HN 0.528 nan 8.290 nan 0.000 0.544 299 E N 1.148 121.333 120.200 -0.024 0.000 2.413 299 E HA 0.283 4.633 4.350 0.000 0.000 0.263 299 E C 0.516 177.104 176.600 -0.021 0.000 1.015 299 E CA 0.025 56.409 56.400 -0.027 0.000 0.916 299 E CB 0.590 30.267 29.700 -0.037 0.000 0.947 299 E HN 0.374 nan 8.360 nan 0.000 0.440 300 R N 2.456 122.948 120.500 -0.014 0.000 2.438 300 R HA 0.041 4.381 4.340 0.000 0.000 0.287 300 R C 0.320 176.628 176.300 0.013 0.000 1.077 300 R CA -0.372 55.730 56.100 0.004 0.000 1.034 300 R CB 0.246 30.553 30.300 0.011 0.000 0.993 300 R HN 0.563 nan 8.270 nan 0.000 0.459 301 N N 3.126 121.837 118.700 0.018 0.000 2.379 301 N HA 0.155 4.895 4.740 0.000 0.000 0.260 301 N C -2.222 173.379 175.510 0.152 0.000 1.254 301 N CA -1.538 51.519 53.050 0.012 0.000 0.958 301 N CB 0.240 38.665 38.487 -0.103 0.000 1.208 301 N HN 0.097 nan 8.380 nan 0.000 0.532 302 P HA -0.095 nan 4.420 nan 0.000 0.220 302 P C 0.646 178.173 177.300 0.378 0.000 1.148 302 P CA 0.927 64.219 63.100 0.320 0.000 0.803 302 P CB -0.119 31.789 31.700 0.347 0.000 0.782 303 Y N 1.154 121.640 120.300 0.310 0.000 2.243 303 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 303 Y C 1.903 177.877 175.900 0.123 0.000 1.124 303 Y CA 1.272 59.462 58.100 0.149 0.000 1.159 303 Y CB -0.729 37.721 38.460 -0.016 0.000 1.008 303 Y HN -0.046 nan 8.280 nan 0.000 0.527 304 E N -0.056 120.118 120.200 -0.043 0.000 2.118 304 E HA -0.253 4.097 4.350 0.000 0.000 0.195 304 E C 1.909 178.507 176.600 -0.003 0.000 0.992 304 E CA 1.364 57.695 56.400 -0.115 0.000 0.804 304 E CB -0.272 29.421 29.700 -0.013 0.000 0.741 304 E HN 0.415 nan 8.360 nan 0.000 0.458 305 N N 1.125 119.867 118.700 0.070 0.000 2.084 305 N HA -0.140 4.600 4.740 0.000 0.000 0.190 305 N C 1.729 177.260 175.510 0.035 0.000 1.030 305 N CA 0.938 54.034 53.050 0.077 0.000 0.849 305 N CB -0.092 38.472 38.487 0.130 0.000 1.012 305 N HN 0.157 nan 8.380 nan 0.000 0.423 306 I N -0.558 120.071 120.570 0.099 0.000 2.353 306 I HA -0.142 4.028 4.170 0.000 0.000 0.248 306 I C 1.858 177.986 176.117 0.019 0.000 1.119 306 I CA 0.655 62.010 61.300 0.093 0.000 1.417 306 I CB -0.007 38.147 38.000 0.256 0.000 1.078 306 I HN 0.179 nan 8.210 nan 0.000 0.421 307 L N -0.056 121.163 121.223 -0.008 0.000 2.056 307 L HA -0.232 4.108 4.340 0.000 0.000 0.207 307 L C 2.281 179.113 176.870 -0.063 0.000 1.078 307 L CA 1.877 56.682 54.840 -0.058 0.000 0.749 307 L CB -0.963 40.977 42.059 -0.199 0.000 0.901 307 L HN 0.310 nan 8.230 nan 0.000 0.433 308 Y N 0.370 120.622 120.300 -0.080 0.000 2.128 308 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 308 Y C 2.495 178.341 175.900 -0.091 0.000 1.154 308 Y CA 2.155 60.224 58.100 -0.052 0.000 1.149 308 Y CB -0.040 38.405 38.460 -0.026 0.000 0.976 308 Y HN 0.144 nan 8.280 nan 0.000 0.505 309 K N -0.349 119.998 120.400 -0.088 0.000 2.103 309 K HA -0.104 4.217 4.320 0.000 0.000 0.204 309 K C 2.026 178.516 176.600 -0.183 0.000 1.052 309 K CA 1.598 57.785 56.287 -0.167 0.000 0.945 309 K CB -0.175 32.109 32.500 -0.360 0.000 0.722 309 K HN 0.342 nan 8.250 nan 0.000 0.443 310 I N 0.436 120.916 120.570 -0.150 0.000 2.233 310 I HA -0.299 3.871 4.170 0.000 0.000 0.243 310 I C 2.008 178.028 176.117 -0.162 0.000 1.093 310 I CA 0.902 62.130 61.300 -0.119 0.000 1.380 310 I CB -0.110 37.846 38.000 -0.074 0.000 1.067 310 I HN 0.201 nan 8.210 nan 0.000 0.413 311 C N 0.302 119.476 119.300 -0.210 0.000 2.472 311 C HA -0.015 4.445 4.460 0.000 0.000 0.278 311 C C 2.572 177.383 174.990 -0.298 0.000 1.447 311 C CA -0.061 58.823 59.018 -0.224 0.000 1.773 311 C CB -1.055 26.566 27.740 -0.199 0.000 1.793 311 C HN 0.478 nan 8.230 nan 0.000 0.544 312 L N 0.874 121.876 121.223 -0.368 0.000 2.093 312 L HA 0.055 4.395 4.340 0.000 0.000 0.208 312 L C 0.930 177.680 176.870 -0.201 0.000 1.085 312 L CA 1.771 56.412 54.840 -0.332 0.000 0.755 312 L CB -0.075 41.809 42.059 -0.292 0.000 0.904 312 L HN 0.317 nan 8.230 nan 0.000 0.435 313 S N -2.204 113.399 115.700 -0.161 0.000 2.543 313 S HA 0.522 4.992 4.470 0.000 0.000 0.273 313 S C 0.392 174.922 174.600 -0.118 0.000 1.152 313 S CA -0.331 57.795 58.200 -0.122 0.000 0.910 313 S CB 1.051 64.195 63.200 -0.095 0.000 1.105 313 S HN 0.207 nan 8.310 nan 0.000 0.465 314 G N 1.630 110.365 108.800 -0.108 0.000 3.210 314 G HA2 0.266 4.226 3.960 0.000 0.000 0.220 314 G HA3 0.266 4.226 3.960 0.000 0.000 0.220 314 G C -0.240 174.587 174.900 -0.123 0.000 1.200 314 G CA 0.018 45.053 45.100 -0.109 0.000 0.834 314 G HN 0.630 nan 8.290 nan 0.000 0.524 315 D N -0.807 119.514 120.400 -0.132 0.000 2.411 315 D HA 0.496 5.136 4.640 0.000 0.000 0.239 315 D C 0.272 176.458 176.300 -0.190 0.000 1.307 315 D CA 0.507 54.408 54.000 -0.164 0.000 0.930 315 D CB 0.511 41.238 40.800 -0.122 0.000 1.395 315 D HN 0.313 nan 8.370 nan 0.000 0.536 316 G N 1.111 109.730 108.800 -0.301 0.000 2.344 316 G HA2 0.148 4.108 3.960 0.000 0.000 0.282 316 G HA3 0.148 4.108 3.960 0.000 0.000 0.282 316 G C -1.651 173.025 174.900 -0.373 0.000 1.281 316 G CA -0.878 44.039 45.100 -0.304 0.000 0.877 316 G HN 0.060 nan 8.290 nan 0.000 0.494 317 W N 1.165 122.487 121.300 0.035 0.000 2.394 317 W HA 0.397 5.057 4.660 0.000 0.000 0.312 317 W C -2.169 174.403 176.519 0.088 0.000 0.981 317 W CA -1.400 55.987 57.345 0.071 0.000 1.519 317 W CB 1.834 31.338 29.460 0.072 0.000 1.304 317 W HN 0.339 nan 8.180 nan 0.000 0.412 318 P HA -0.224 nan 4.420 nan 0.000 0.217 318 P C 1.008 178.356 177.300 0.080 0.000 1.148 318 P CA 2.010 65.170 63.100 0.099 0.000 0.828 318 P CB 0.208 31.933 31.700 0.041 0.000 0.783 319 Y N -1.551 118.838 120.300 0.148 0.000 2.436 319 Y HA 0.085 4.635 4.550 0.000 0.000 0.288 319 Y C 1.943 177.914 175.900 0.119 0.000 1.112 319 Y CA 0.245 58.425 58.100 0.133 0.000 1.220 319 Y CB -0.179 38.364 38.460 0.138 0.000 1.073 319 Y HN -0.093 nan 8.280 nan 0.000 0.552 320 I N -3.315 117.436 120.570 0.302 0.000 4.327 320 I HA 0.517 4.687 4.170 0.000 0.000 0.331 320 I C 0.701 176.879 176.117 0.102 0.000 1.348 320 I CA -0.705 60.696 61.300 0.170 0.000 1.152 320 I CB -0.264 37.802 38.000 0.109 0.000 1.151 320 I HN -0.138 nan 8.210 nan 0.000 0.410 321 A N 0.786 123.717 122.820 0.185 0.000 2.287 321 A HA 0.654 4.974 4.320 0.000 0.000 0.273 321 A C 0.426 178.067 177.584 0.094 0.000 1.091 321 A CA -0.124 52.008 52.037 0.158 0.000 0.817 321 A CB 0.252 19.478 19.000 0.377 0.000 1.069 321 A HN 0.285 nan 8.150 nan 0.000 0.492 322 S N -0.594 115.142 115.700 0.061 0.000 2.515 322 S HA 0.120 4.591 4.470 0.000 0.000 0.285 322 S C 0.857 175.485 174.600 0.047 0.000 1.265 322 S CA -0.006 58.214 58.200 0.032 0.000 1.079 322 S CB -0.235 62.975 63.200 0.016 0.000 0.877 322 S HN 0.590 nan 8.310 nan 0.000 0.493 323 R N 2.090 122.606 120.500 0.026 0.000 2.472 323 R HA 0.090 4.430 4.340 0.000 0.000 0.279 323 R C 1.732 178.031 176.300 -0.001 0.000 0.953 323 R CA 0.597 56.709 56.100 0.021 0.000 1.088 323 R CB 0.154 30.471 30.300 0.029 0.000 1.197 323 R HN 0.809 nan 8.270 nan 0.000 0.536 324 T N -3.087 111.459 114.554 -0.012 0.000 3.118 324 T HA 0.055 4.405 4.350 0.000 0.000 0.260 324 T C 1.484 176.166 174.700 -0.031 0.000 1.139 324 T CA 0.690 62.771 62.100 -0.032 0.000 1.085 324 T CB 0.192 69.032 68.868 -0.046 0.000 0.934 324 T HN -0.120 nan 8.240 nan 0.000 0.518 325 S N 0.612 116.301 115.700 -0.019 0.000 2.540 325 S HA 0.377 4.847 4.470 0.000 0.000 0.218 325 S C 0.495 175.080 174.600 -0.025 0.000 0.977 325 S CA -0.494 57.694 58.200 -0.021 0.000 0.918 325 S CB -0.042 63.150 63.200 -0.012 0.000 0.806 325 S HN 0.443 nan 8.310 nan 0.000 0.496 326 I N 3.900 124.454 120.570 -0.026 0.000 2.496 326 I HA 0.148 4.319 4.170 0.000 0.000 0.285 326 I C 1.052 177.141 176.117 -0.047 0.000 1.080 326 I CA 0.156 61.433 61.300 -0.039 0.000 1.404 326 I CB 0.192 38.166 38.000 -0.043 0.000 1.403 326 I HN 0.144 nan 8.210 nan 0.000 0.539 327 T N 2.031 116.551 114.554 -0.056 0.000 2.934 327 T HA 0.772 5.122 4.350 0.000 0.000 0.283 327 T C 0.271 174.917 174.700 -0.089 0.000 1.005 327 T CA -0.071 61.991 62.100 -0.062 0.000 1.041 327 T CB 1.879 70.716 68.868 -0.052 0.000 1.042 327 T HN 1.216 nan 8.240 nan 0.000 0.505 328 G N 1.369 110.108 108.800 -0.103 0.000 2.746 328 G HA2 0.029 3.990 3.960 0.000 0.000 0.685 328 G HA3 0.029 3.990 3.960 0.000 0.000 0.685 328 G C -0.801 173.955 174.900 -0.240 0.000 1.350 328 G CA -1.053 43.950 45.100 -0.162 0.000 0.837 328 G HN 0.836 nan 8.290 nan 0.000 0.564 329 R N 0.182 120.425 120.500 -0.429 0.000 2.607 329 R HA 0.752 5.092 4.340 0.000 0.000 0.261 329 R C 1.752 177.618 176.300 -0.723 0.000 1.051 329 R CA -0.090 55.596 56.100 -0.690 0.000 1.110 329 R CB 0.692 30.092 30.300 -1.501 0.000 1.158 329 R HN 1.211 nan 8.270 nan 0.000 0.543 330 A N 0.851 123.196 122.820 -0.792 0.000 1.972 330 A HA -0.164 4.156 4.320 0.000 0.000 0.219 330 A C 1.513 178.893 177.584 -0.340 0.000 1.169 330 A CA 1.579 53.184 52.037 -0.722 0.000 0.635 330 A CB -0.621 17.595 19.000 -1.307 0.000 0.810 330 A HN 0.853 nan 8.150 nan 0.000 0.446 331 W N -0.463 120.792 121.300 -0.076 0.000 3.256 331 W HA 0.349 5.010 4.660 0.000 0.000 0.269 331 W C 1.038 177.542 176.519 -0.025 0.000 1.310 331 W CA 0.534 57.859 57.345 -0.034 0.000 1.673 331 W CB -0.157 29.312 29.460 0.015 0.000 1.115 331 W HN 0.341 nan 8.180 nan 0.000 0.686 332 E N 0.533 120.551 120.200 -0.303 0.000 2.251 332 E HA -0.051 4.299 4.350 0.000 0.000 0.194 332 E C 1.498 178.022 176.600 -0.126 0.000 0.964 332 E CA 0.498 56.809 56.400 -0.149 0.000 0.868 332 E CB -0.091 29.478 29.700 -0.218 0.000 0.828 332 E HN 0.141 nan 8.360 nan 0.000 0.481 333 N N 0.196 118.785 118.700 -0.184 0.000 2.424 333 N HA 0.007 4.747 4.740 0.000 0.000 0.178 333 N C -0.324 175.120 175.510 -0.110 0.000 1.060 333 N CA 0.702 53.664 53.050 -0.147 0.000 0.901 333 N CB 0.765 39.141 38.487 -0.185 0.000 0.979 333 N HN -0.076 nan 8.380 nan 0.000 0.451 334 T N 0.841 115.336 114.554 -0.097 0.000 2.890 334 T HA 0.504 4.854 4.350 0.000 0.000 0.295 334 T C -0.394 174.297 174.700 -0.015 0.000 0.993 334 T CA -0.732 61.331 62.100 -0.062 0.000 0.979 334 T CB 1.986 70.807 68.868 -0.078 0.000 0.967 334 T HN -0.059 nan 8.240 nan 0.000 0.441 335 V N 0.959 120.870 119.914 -0.005 0.000 2.914 335 V HA 0.882 5.002 4.120 0.000 0.000 0.314 335 V C -0.569 175.532 176.094 0.013 0.000 1.084 335 V CA -0.961 61.350 62.300 0.019 0.000 0.963 335 V CB 1.925 33.761 31.823 0.022 0.000 1.025 335 V HN 0.550 nan 8.190 nan 0.000 0.432 336 V N 2.822 122.749 119.914 0.022 0.000 2.383 336 V HA 0.405 4.526 4.120 0.000 0.000 0.275 336 V C -0.302 175.801 176.094 0.014 0.000 1.036 336 V CA 0.040 62.350 62.300 0.016 0.000 0.889 336 V CB 1.211 33.047 31.823 0.022 0.000 0.985 336 V HN 1.036 nan 8.190 nan 0.000 0.459 337 D N 4.918 125.323 120.400 0.008 0.000 2.485 337 D HA 0.444 5.085 4.640 0.000 0.000 0.221 337 D C -0.716 175.587 176.300 0.005 0.000 1.112 337 D CA -0.113 53.891 54.000 0.006 0.000 0.911 337 D CB 1.050 41.851 40.800 0.002 0.000 1.019 337 D HN 0.264 nan 8.370 nan 0.000 0.516 365 L N 1.205 122.408 121.223 -0.032 0.000 4.681 365 L HA -0.190 4.150 4.340 0.000 0.000 0.584 365 L C 1.605 178.463 176.870 -0.020 0.000 0.982 365 L CA 1.628 56.444 54.840 -0.040 0.000 0.464 365 L CB -0.398 41.623 42.059 -0.065 0.000 0.307 365 L HN 0.834 nan 8.230 nan 0.000 1.172 366 T N 0.717 115.261 114.554 -0.017 0.000 2.816 366 T HA 0.215 4.565 4.350 0.000 0.000 0.282 366 T C 0.867 175.587 174.700 0.033 0.000 0.993 366 T CA 0.230 62.342 62.100 0.020 0.000 0.994 366 T CB 0.487 69.368 68.868 0.021 0.000 1.025 366 T HN 0.502 nan 8.240 nan 0.000 0.529 367 Y N 1.392 121.672 120.300 -0.032 0.000 2.139 367 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 367 Y C 2.638 178.517 175.900 -0.036 0.000 1.179 367 Y CA 2.283 60.365 58.100 -0.030 0.000 1.161 367 Y CB -0.935 37.512 38.460 -0.022 0.000 0.970 367 Y HN 0.677 nan 8.280 nan 0.000 0.511 368 S N 0.119 115.729 115.700 -0.150 0.000 2.356 368 S HA -0.246 4.224 4.470 0.000 0.000 0.223 368 S C 1.856 176.307 174.600 -0.248 0.000 1.032 368 S CA 1.543 59.594 58.200 -0.249 0.000 1.005 368 S CB -0.361 62.792 63.200 -0.079 0.000 0.867 368 S HN 0.608 nan 8.310 nan 0.000 0.449 369 Q N 0.527 120.225 119.800 -0.170 0.000 2.084 369 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 369 Q C 2.174 178.073 176.000 -0.167 0.000 0.978 369 Q CA 1.085 56.797 55.803 -0.153 0.000 0.844 369 Q CB -0.369 28.301 28.738 -0.113 0.000 0.898 369 Q HN 0.478 nan 8.270 nan 0.000 0.426 370 L N -0.249 120.867 121.223 -0.178 0.000 2.083 370 L HA -0.205 4.136 4.340 0.000 0.000 0.209 370 L C 2.398 179.145 176.870 -0.204 0.000 1.083 370 L CA 0.623 55.362 54.840 -0.169 0.000 0.752 370 L CB -0.407 41.573 42.059 -0.131 0.000 0.899 370 L HN 0.347 nan 8.230 nan 0.000 0.433 371 M N -0.712 118.698 119.600 -0.316 0.000 2.117 371 M HA -0.156 4.324 4.480 0.000 0.000 0.262 371 M C 2.365 178.555 176.300 -0.183 0.000 1.065 371 M CA 1.857 56.986 55.300 -0.284 0.000 1.114 371 M CB -1.540 30.821 32.600 -0.398 0.000 1.361 371 M HN 0.223 nan 8.290 nan 0.000 0.408 372 T N 1.478 115.924 114.554 -0.179 0.000 2.777 372 T HA -0.115 4.235 4.350 0.000 0.000 0.266 372 T C 1.878 176.513 174.700 -0.108 0.000 1.040 372 T CA 1.227 63.248 62.100 -0.133 0.000 1.141 372 T CB -0.406 68.380 68.868 -0.136 0.000 0.868 372 T HN 0.299 nan 8.240 nan 0.000 0.444 373 L N 1.151 122.302 121.223 -0.119 0.000 2.046 373 L HA -0.029 4.311 4.340 0.000 0.000 0.208 373 L C 2.206 179.023 176.870 -0.087 0.000 1.077 373 L CA 1.844 56.620 54.840 -0.108 0.000 0.747 373 L CB -0.426 41.556 42.059 -0.128 0.000 0.896 373 L HN 0.060 nan 8.230 nan 0.000 0.432 374 K N -0.416 119.931 120.400 -0.089 0.000 2.063 374 K HA -0.174 4.146 4.320 0.000 0.000 0.208 374 K C 1.776 178.346 176.600 -0.049 0.000 1.048 374 K CA 1.677 57.925 56.287 -0.065 0.000 0.928 374 K CB -0.283 32.177 32.500 -0.066 0.000 0.713 374 K HN 0.379 nan 8.250 nan 0.000 0.442 375 D N 0.445 120.811 120.400 -0.056 0.000 2.144 375 D HA -0.091 4.550 4.640 0.000 0.000 0.200 375 D C 1.807 178.089 176.300 -0.030 0.000 0.978 375 D CA 1.174 55.151 54.000 -0.039 0.000 0.833 375 D CB -0.208 40.565 40.800 -0.046 0.000 0.961 375 D HN 0.194 nan 8.370 nan 0.000 0.470 376 A N 0.989 123.785 122.820 -0.040 0.000 1.908 376 A HA -0.176 4.144 4.320 0.000 0.000 0.218 376 A C 2.065 179.635 177.584 -0.024 0.000 1.181 376 A CA 1.294 53.312 52.037 -0.033 0.000 0.627 376 A CB -0.485 18.488 19.000 -0.045 0.000 0.818 376 A HN 0.127 nan 8.150 nan 0.000 0.445 377 M N -0.267 119.317 119.600 -0.027 0.000 2.539 377 M HA -0.024 4.456 4.480 0.000 0.000 0.261 377 M C 1.629 177.927 176.300 -0.003 0.000 1.069 377 M CA 0.877 56.166 55.300 -0.019 0.000 1.081 377 M CB -1.137 31.448 32.600 -0.023 0.000 1.412 377 M HN 0.399 nan 8.290 nan 0.000 0.482 378 L N -0.397 120.830 121.223 0.008 0.000 2.456 378 L HA -0.166 4.174 4.340 0.000 0.000 0.224 378 L C 2.472 179.382 176.870 0.066 0.000 1.148 378 L CA 0.651 55.513 54.840 0.037 0.000 0.825 378 L CB -0.648 41.430 42.059 0.032 0.000 0.937 378 L HN 0.420 nan 8.230 nan 0.000 0.450 379 Q N 0.636 120.459 119.800 0.039 0.000 2.230 379 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 379 Q C 0.835 176.855 176.000 0.034 0.000 0.963 379 Q CA 0.452 56.284 55.803 0.049 0.000 0.866 379 Q CB 0.220 28.970 28.738 0.020 0.000 0.931 379 Q HN 0.452 nan 8.270 nan 0.000 0.452 380 L N 1.868 123.081 121.223 -0.016 0.000 2.439 380 L HA 0.077 4.417 4.340 0.000 0.000 0.269 380 L C 0.024 176.729 176.870 -0.276 0.000 1.179 380 L CA -0.474 54.306 54.840 -0.101 0.000 0.828 380 L CB 0.450 42.459 42.059 -0.084 0.000 1.106 380 L HN 0.061 nan 8.230 nan 0.000 0.467 381 D N 3.813 123.929 120.400 -0.473 0.000 2.365 381 D HA 0.173 4.814 4.640 0.000 0.000 0.237 381 D C -1.764 174.235 176.300 -0.502 0.000 1.190 381 D CA -2.128 51.289 54.000 -0.971 0.000 0.867 381 D CB 1.516 41.814 40.800 -0.836 0.000 1.050 381 D HN 0.152 nan 8.370 nan 0.000 0.491 382 P HA -0.070 nan 4.420 nan 0.000 0.221 382 P C 0.602 177.812 177.300 -0.151 0.000 1.145 382 P CA 0.785 63.777 63.100 -0.180 0.000 0.795 382 P CB 0.283 31.928 31.700 -0.092 0.000 0.775 383 N N -0.789 117.802 118.700 -0.183 0.000 2.422 383 N HA 0.082 4.822 4.740 0.000 0.000 0.181 383 N C 0.802 176.244 175.510 -0.114 0.000 1.080 383 N CA 0.141 53.127 53.050 -0.106 0.000 0.893 383 N CB 0.070 38.529 38.487 -0.047 0.000 0.973 383 N HN 0.096 nan 8.380 nan 0.000 0.456 384 A N 1.449 124.173 122.820 -0.160 0.000 2.304 384 A HA 0.173 4.493 4.320 0.000 0.000 0.271 384 A C 0.537 178.048 177.584 -0.121 0.000 1.091 384 A CA -0.471 51.486 52.037 -0.133 0.000 0.812 384 A CB 0.631 19.537 19.000 -0.157 0.000 1.056 384 A HN 0.116 nan 8.150 nan 0.000 0.489 385 K N 0.712 121.046 120.400 -0.110 0.000 2.484 385 K HA 0.192 4.512 4.320 0.000 0.000 0.280 385 K C -0.965 175.560 176.600 -0.126 0.000 1.013 385 K CA 0.770 56.980 56.287 -0.129 0.000 1.029 385 K CB 0.052 32.493 32.500 -0.097 0.000 0.902 385 K HN 0.621 nan 8.250 nan 0.000 0.481 386 T N 4.507 118.972 114.554 -0.149 0.000 2.937 386 T HA 0.225 4.575 4.350 0.000 0.000 0.297 386 T C -1.213 173.441 174.700 -0.077 0.000 0.991 386 T CA -0.608 61.453 62.100 -0.065 0.000 0.990 386 T CB 0.267 69.104 68.868 -0.052 0.000 0.991 386 T HN 0.496 nan 8.240 nan 0.000 0.440 387 W N 3.128 124.433 121.300 0.007 0.000 2.313 387 W HA 0.710 5.370 4.660 0.000 0.000 0.328 387 W C 0.282 176.841 176.519 0.067 0.000 1.197 387 W CA -0.760 56.624 57.345 0.065 0.000 1.235 387 W CB 0.863 30.401 29.460 0.130 0.000 1.158 387 W HN 0.417 nan 8.180 nan 0.000 0.578 388 M N 2.311 122.087 119.600 0.293 0.000 2.518 388 M HA 0.407 4.887 4.480 0.000 0.000 0.300 388 M C -1.869 174.560 176.300 0.216 0.000 1.175 388 M CA -0.331 55.087 55.300 0.197 0.000 0.890 388 M CB 2.173 34.841 32.600 0.112 0.000 1.710 388 M HN 0.540 nan 8.290 nan 0.000 0.453 389 D N 2.727 123.208 120.400 0.135 0.000 2.654 389 D HA 0.634 5.274 4.640 0.000 0.000 0.231 389 D C -1.729 174.601 176.300 0.050 0.000 1.239 389 D CA -0.564 53.511 54.000 0.125 0.000 0.790 389 D CB 2.076 42.949 40.800 0.122 0.000 1.480 389 D HN 0.680 nan 8.370 nan 0.000 0.442 390 I N -1.151 119.460 120.570 0.068 0.000 2.828 390 I HA 0.701 4.871 4.170 0.000 0.000 0.302 390 I C -1.051 175.119 176.117 0.087 0.000 1.101 390 I CA -0.714 60.610 61.300 0.040 0.000 1.031 390 I CB 2.235 40.256 38.000 0.036 0.000 1.231 390 I HN 0.137 nan 8.210 nan 0.000 0.427 391 E N 2.526 122.778 120.200 0.088 0.000 2.212 391 E HA 0.680 5.031 4.350 0.000 0.000 0.270 391 E C 0.008 176.683 176.600 0.125 0.000 0.956 391 E CA 0.011 56.499 56.400 0.147 0.000 0.825 391 E CB 1.828 31.636 29.700 0.180 0.000 1.167 391 E HN 1.123 nan 8.360 nan 0.000 0.400 392 G N 1.684 110.597 108.800 0.189 0.000 2.758 392 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 392 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 392 G C -0.537 174.447 174.900 0.141 0.000 1.389 392 G CA -0.695 44.512 45.100 0.179 0.000 0.845 392 G HN 0.448 nan 8.290 nan 0.000 0.572 393 R N 1.756 122.335 120.500 0.132 0.000 2.641 393 R HA 0.353 4.693 4.340 0.000 0.000 0.269 393 R C -0.765 175.590 176.300 0.093 0.000 1.074 393 R CA -0.724 55.438 56.100 0.105 0.000 1.133 393 R CB 0.618 30.976 30.300 0.096 0.000 1.029 393 R HN 0.437 nan 8.270 nan 0.000 0.488 394 P HA -0.231 nan 4.420 nan 0.000 0.219 394 P C 0.414 177.755 177.300 0.068 0.000 1.146 394 P CA 1.433 64.575 63.100 0.069 0.000 0.808 394 P CB 0.170 31.906 31.700 0.059 0.000 0.779 395 E N -0.137 120.104 120.200 0.069 0.000 2.299 395 E HA -0.098 4.252 4.350 0.000 0.000 0.193 395 E C 0.138 176.783 176.600 0.075 0.000 0.998 395 E CA 0.819 57.258 56.400 0.065 0.000 0.851 395 E CB -0.424 29.312 29.700 0.059 0.000 0.795 395 E HN 0.105 nan 8.360 nan 0.000 0.492 396 D N 1.551 122.006 120.400 0.091 0.000 2.772 396 D HA 0.257 4.897 4.640 0.000 0.000 0.326 396 D C -2.673 173.703 176.300 0.126 0.000 1.207 396 D CA -2.105 51.960 54.000 0.108 0.000 0.777 396 D CB 1.035 41.908 40.800 0.122 0.000 1.169 396 D HN -0.005 nan 8.370 nan 0.000 0.506 397 P HA 0.115 nan 4.420 nan 0.000 0.278 397 P C 0.799 178.163 177.300 0.107 0.000 1.238 397 P CA -0.431 62.729 63.100 0.100 0.000 0.794 397 P CB 1.940 33.681 31.700 0.069 0.000 0.955 398 V N -1.494 118.479 119.914 0.098 0.000 3.562 398 V HA 0.389 4.509 4.120 0.000 0.000 0.270 398 V C 0.435 176.591 176.094 0.103 0.000 1.418 398 V CA 0.463 62.836 62.300 0.122 0.000 1.033 398 V CB -0.248 31.689 31.823 0.191 0.000 0.820 398 V HN 0.500 nan 8.190 nan 0.000 0.441 399 E N 0.781 120.988 120.200 0.011 0.000 2.290 399 E HA 0.574 4.924 4.350 0.000 0.000 0.274 399 E C -1.909 174.551 176.600 -0.234 0.000 0.889 399 E CA -0.705 55.632 56.400 -0.105 0.000 0.760 399 E CB 2.365 32.119 29.700 0.090 0.000 1.206 399 E HN 0.243 nan 8.360 nan 0.000 0.419 400 I N 2.434 122.669 120.570 -0.558 0.000 2.465 400 I HA 0.668 4.838 4.170 0.000 0.000 0.291 400 I C -0.338 175.504 176.117 -0.459 0.000 1.014 400 I CA -0.786 60.169 61.300 -0.575 0.000 1.093 400 I CB 1.109 38.513 38.000 -0.994 0.000 1.267 400 I HN 0.584 nan 8.210 nan 0.000 0.431 401 A N 6.592 129.302 122.820 -0.184 0.000 2.475 401 A HA 0.944 5.264 4.320 0.000 0.000 0.301 401 A C -1.484 176.121 177.584 0.036 0.000 1.059 401 A CA -0.428 51.576 52.037 -0.056 0.000 0.710 401 A CB 1.858 20.790 19.000 -0.115 0.000 1.288 401 A HN 0.540 nan 8.150 nan 0.000 0.408 402 L N 1.282 122.577 121.223 0.120 0.000 2.422 402 L HA 0.661 5.001 4.340 0.000 0.000 0.264 402 L C -1.204 175.823 176.870 0.263 0.000 0.984 402 L CA -0.397 54.548 54.840 0.175 0.000 0.819 402 L CB 2.257 44.402 42.059 0.143 0.000 1.330 402 L HN 0.725 nan 8.230 nan 0.000 0.410 403 Y N 1.641 122.013 120.300 0.120 0.000 2.396 403 Y HA 0.457 5.008 4.550 0.000 0.000 0.332 403 Y C -1.310 174.670 175.900 0.133 0.000 1.034 403 Y CA -0.831 57.331 58.100 0.103 0.000 1.057 403 Y CB 1.866 40.333 38.460 0.011 0.000 1.220 403 Y HN 0.582 nan 8.280 nan 0.000 0.440 404 Q N 8.635 128.276 119.800 -0.265 0.000 2.431 404 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 404 Q C -2.082 173.543 176.000 -0.625 0.000 1.025 404 Q CA -2.018 53.580 55.803 -0.342 0.000 0.835 404 Q CB 1.867 30.513 28.738 -0.152 0.000 1.207 404 Q HN 0.499 nan 8.270 nan 0.000 0.490 405 P HA -0.120 nan 4.420 nan 0.000 0.221 405 P C 1.348 178.523 177.300 -0.209 0.000 1.150 405 P CA 0.896 63.612 63.100 -0.640 0.000 0.800 405 P CB 0.469 31.957 31.700 -0.353 0.000 0.787 406 S N 0.360 115.972 115.700 -0.147 0.000 2.356 406 S HA -0.115 4.356 4.470 0.000 0.000 0.223 406 S C 2.085 176.668 174.600 -0.029 0.000 1.032 406 S CA 2.044 60.208 58.200 -0.060 0.000 1.005 406 S CB -0.708 62.463 63.200 -0.048 0.000 0.867 406 S HN 0.316 nan 8.310 nan 0.000 0.449 407 S N -0.721 114.953 115.700 -0.042 0.000 2.478 407 S HA 0.345 4.815 4.470 0.000 0.000 0.222 407 S C 1.593 176.212 174.600 0.032 0.000 1.008 407 S CA 1.000 59.201 58.200 0.002 0.000 0.928 407 S CB -0.114 63.084 63.200 -0.004 0.000 0.781 407 S HN 1.211 nan 8.310 nan 0.000 0.518 408 G N 0.918 109.728 108.800 0.018 0.000 2.157 408 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 408 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 408 G C 0.266 175.299 174.900 0.221 0.000 0.979 408 G CA 0.017 45.202 45.100 0.141 0.000 0.650 408 G HN 1.352 nan 8.290 nan 0.000 0.529 409 C N -0.030 119.348 119.300 0.130 0.000 2.398 409 C HA 0.961 5.421 4.460 0.000 0.000 0.364 409 C C 0.072 175.219 174.990 0.262 0.000 1.219 409 C CA -1.213 57.884 59.018 0.133 0.000 2.312 409 C CB 0.139 27.892 27.740 0.022 0.000 2.428 409 C HN 1.299 nan 8.230 nan 0.000 0.564 410 Y N -0.310 120.062 120.300 0.120 0.000 2.457 410 Y HA 0.818 5.369 4.550 0.000 0.000 0.343 410 Y C -0.974 174.989 175.900 0.106 0.000 0.994 410 Y CA -1.726 56.448 58.100 0.124 0.000 1.031 410 Y CB 0.541 39.022 38.460 0.035 0.000 1.246 410 Y HN 0.694 nan 8.280 nan 0.000 0.449 411 I N 4.799 125.491 120.570 0.204 0.000 2.385 411 I HA 0.356 4.527 4.170 0.000 0.000 0.294 411 I C -0.481 175.833 176.117 0.328 0.000 0.988 411 I CA -0.443 60.977 61.300 0.201 0.000 1.265 411 I CB 1.165 39.287 38.000 0.204 0.000 1.388 411 I HN 0.836 nan 8.210 nan 0.000 0.480 412 H N 7.418 126.607 119.070 0.198 0.000 3.128 412 H HA 0.445 5.001 4.556 0.000 0.000 0.336 412 H C -1.874 173.434 175.328 -0.034 0.000 1.026 412 H CA -0.573 55.485 56.048 0.018 0.000 1.376 412 H CB 1.578 31.433 29.762 0.155 0.000 1.882 412 H HN 0.546 nan 8.280 nan 0.000 0.479 413 F N 2.699 122.249 119.950 -0.666 0.000 2.773 413 F HA 0.655 5.182 4.527 0.000 0.000 0.314 413 F C -2.385 172.828 175.800 -0.978 0.000 1.160 413 F CA -1.102 56.425 58.000 -0.789 0.000 0.920 413 F CB 1.028 39.838 39.000 -0.317 0.000 1.323 413 F HN 0.173 nan 8.300 nan 0.000 0.457 414 F N 0.660 120.602 119.950 -0.014 0.000 2.618 414 F HA 0.832 5.359 4.527 0.000 0.000 0.332 414 F C -0.207 175.631 175.800 0.062 0.000 1.061 414 F CA -0.998 56.959 58.000 -0.072 0.000 0.974 414 F CB 2.110 41.014 39.000 -0.160 0.000 1.310 414 F HN 0.733 nan 8.300 nan 0.000 0.491 415 R N 0.545 121.181 120.500 0.226 0.000 2.668 415 R HA 0.315 4.656 4.340 0.000 0.000 0.272 415 R C -1.491 174.879 176.300 0.116 0.000 1.019 415 R CA -0.660 55.535 56.100 0.159 0.000 0.894 415 R CB 1.953 32.346 30.300 0.155 0.000 1.228 415 R HN 0.784 nan 8.270 nan 0.000 0.460 416 E N 4.421 124.669 120.200 0.080 0.000 2.338 416 E HA 0.190 4.540 4.350 0.000 0.000 0.272 416 E C -2.021 174.594 176.600 0.024 0.000 1.029 416 E CA -1.654 54.768 56.400 0.038 0.000 0.872 416 E CB 1.109 30.849 29.700 0.068 0.000 1.015 416 E HN 0.379 nan 8.360 nan 0.000 0.417 417 P HA 0.025 nan 4.420 nan 0.000 0.274 417 P C 0.012 177.323 177.300 0.020 0.000 1.237 417 P CA -0.154 62.957 63.100 0.019 0.000 0.793 417 P CB 1.238 32.931 31.700 -0.012 0.000 0.977 418 T N -0.900 113.689 114.554 0.058 0.000 2.953 418 T HA -0.018 4.333 4.350 0.000 0.000 0.247 418 T C 0.423 175.157 174.700 0.058 0.000 1.029 418 T CA 1.141 63.271 62.100 0.050 0.000 1.144 418 T CB -0.396 68.504 68.868 0.054 0.000 0.870 418 T HN 0.463 nan 8.240 nan 0.000 0.446 419 D N 1.585 122.038 120.400 0.088 0.000 2.479 419 D HA 0.142 4.782 4.640 0.000 0.000 0.218 419 D C 0.809 177.191 176.300 0.137 0.000 1.131 419 D CA -0.331 53.729 54.000 0.100 0.000 0.916 419 D CB 0.872 41.736 40.800 0.107 0.000 1.022 419 D HN 0.009 nan 8.370 nan 0.000 0.515 420 L N 4.492 125.777 121.223 0.103 0.000 2.201 420 L HA -0.050 4.291 4.340 0.000 0.000 0.212 420 L C 1.972 178.951 176.870 0.181 0.000 1.105 420 L CA 1.544 56.458 54.840 0.123 0.000 0.775 420 L CB -0.071 42.024 42.059 0.060 0.000 0.913 420 L HN 0.235 nan 8.230 nan 0.000 0.440 421 K N -0.952 119.529 120.400 0.134 0.000 2.026 421 K HA -0.236 4.084 4.320 0.000 0.000 0.208 421 K C 2.150 178.835 176.600 0.141 0.000 1.048 421 K CA 1.661 58.022 56.287 0.122 0.000 0.929 421 K CB -0.187 32.365 32.500 0.087 0.000 0.713 421 K HN 0.268 nan 8.250 nan 0.000 0.439 422 Q N 0.658 120.549 119.800 0.152 0.000 2.079 422 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 422 Q C 1.768 177.880 176.000 0.187 0.000 0.974 422 Q CA 1.333 57.225 55.803 0.149 0.000 0.840 422 Q CB -0.403 28.416 28.738 0.135 0.000 0.898 422 Q HN 0.277 nan 8.270 nan 0.000 0.430 423 F N 0.978 120.995 119.950 0.112 0.000 2.115 423 F HA -0.292 4.236 4.527 0.000 0.000 0.300 423 F C 1.702 177.569 175.800 0.111 0.000 1.092 423 F CA 1.999 60.093 58.000 0.156 0.000 1.245 423 F CB 0.017 39.102 39.000 0.142 0.000 0.995 423 F HN 0.056 nan 8.300 nan 0.000 0.481 424 K N -0.548 119.999 120.400 0.245 0.000 2.103 424 K HA -0.156 4.164 4.320 0.000 0.000 0.204 424 K C 2.130 178.702 176.600 -0.046 0.000 1.052 424 K CA 1.137 57.487 56.287 0.105 0.000 0.945 424 K CB -0.176 32.408 32.500 0.141 0.000 0.722 424 K HN 0.321 nan 8.250 nan 0.000 0.443 425 Q N 1.082 120.893 119.800 0.017 0.000 2.050 425 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 425 Q C 1.597 177.579 176.000 -0.030 0.000 0.980 425 Q CA 1.458 57.299 55.803 0.063 0.000 0.840 425 Q CB -0.320 28.501 28.738 0.138 0.000 0.898 425 Q HN 0.347 nan 8.270 nan 0.000 0.424 426 D N 0.701 121.018 120.400 -0.140 0.000 2.178 426 D HA -0.105 4.535 4.640 0.000 0.000 0.201 426 D C 1.712 177.488 176.300 -0.874 0.000 0.980 426 D CA 1.316 55.120 54.000 -0.327 0.000 0.842 426 D CB -0.169 40.544 40.800 -0.145 0.000 0.948 426 D HN 0.254 nan 8.370 nan 0.000 0.472 427 A N 0.889 123.148 122.820 -0.937 0.000 1.969 427 A HA -0.152 4.169 4.320 0.000 0.000 0.218 427 A C 2.043 179.312 177.584 -0.525 0.000 1.169 427 A CA 1.181 52.697 52.037 -0.869 0.000 0.635 427 A CB -0.089 18.625 19.000 -0.477 0.000 0.810 427 A HN -0.013 nan 8.150 nan 0.000 0.445 428 K N -1.460 118.646 120.400 -0.490 0.000 2.186 428 K HA 0.041 4.361 4.320 0.000 0.000 0.202 428 K C 0.964 177.128 176.600 -0.727 0.000 1.052 428 K CA 1.045 56.960 56.287 -0.620 0.000 0.965 428 K CB -0.268 31.752 32.500 -0.801 0.000 0.746 428 K HN 0.665 nan 8.250 nan 0.000 0.457 429 Y N -0.662 119.501 120.300 -0.228 0.000 2.444 429 Y HA 0.194 4.744 4.550 0.000 0.000 0.249 429 Y C 2.064 177.809 175.900 -0.259 0.000 1.134 429 Y CA -0.062 57.923 58.100 -0.192 0.000 1.261 429 Y CB 0.838 39.226 38.460 -0.121 0.000 1.143 429 Y HN -0.062 nan 8.280 nan 0.000 0.523 430 S N -1.360 114.185 115.700 -0.258 0.000 4.403 430 S HA 0.006 4.476 4.470 0.000 0.000 0.183 430 S C 1.308 175.735 174.600 -0.289 0.000 1.070 430 S CA 0.526 58.534 58.200 -0.320 0.000 1.145 430 S CB -0.507 62.661 63.200 -0.053 0.000 1.585 430 S HN 0.493 nan 8.310 nan 0.000 0.634 431 H N -0.409 118.606 119.070 -0.091 0.000 2.582 431 H HA 0.535 5.091 4.556 0.000 0.000 0.269 431 H C 1.338 176.746 175.328 0.133 0.000 0.962 431 H CA 0.937 57.027 56.048 0.070 0.000 1.230 431 H CB -0.592 29.247 29.762 0.128 0.000 1.445 431 H HN 0.630 nan 8.280 nan 0.000 0.528 432 G N 1.044 109.832 108.800 -0.019 0.000 2.203 432 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 432 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 432 G C -0.006 174.984 174.900 0.151 0.000 1.012 432 G CA 0.488 45.601 45.100 0.022 0.000 0.749 432 G HN 0.503 nan 8.290 nan 0.000 0.512 433 I N 0.689 121.474 120.570 0.357 0.000 2.441 433 I HA 0.196 4.367 4.170 0.000 0.000 0.287 433 I C 0.296 176.572 176.117 0.264 0.000 1.049 433 I CA -0.644 60.794 61.300 0.231 0.000 1.381 433 I CB 1.004 39.095 38.000 0.152 0.000 1.409 433 I HN 0.026 nan 8.210 nan 0.000 0.523 434 D N 5.843 126.325 120.400 0.137 0.000 2.325 434 D HA 0.019 4.660 4.640 0.000 0.000 0.251 434 D C 0.816 177.126 176.300 0.017 0.000 1.196 434 D CA 0.024 54.078 54.000 0.090 0.000 0.866 434 D CB 1.698 42.491 40.800 -0.012 0.000 1.101 434 D HN 0.329 nan 8.370 nan 0.000 0.476 435 V N 4.030 123.940 119.914 -0.006 0.000 2.469 435 V HA -0.264 3.857 4.120 0.000 0.000 0.251 435 V C 2.254 177.898 176.094 -0.751 0.000 1.064 435 V CA 3.000 65.056 62.300 -0.408 0.000 1.066 435 V CB -0.628 30.828 31.823 -0.613 0.000 0.667 435 V HN 0.867 nan 8.190 nan 0.000 0.461 436 T N -3.096 110.986 114.554 -0.787 0.000 2.915 436 T HA -0.178 4.173 4.350 0.000 0.000 0.269 436 T C 1.476 175.758 174.700 -0.696 0.000 1.071 436 T CA 1.409 62.785 62.100 -1.206 0.000 1.132 436 T CB -0.557 67.988 68.868 -0.537 0.000 0.878 436 T HN 0.511 nan 8.240 nan 0.000 0.479 437 D N 1.089 121.268 120.400 -0.368 0.000 2.350 437 D HA 0.093 4.733 4.640 0.000 0.000 0.216 437 D C 1.739 177.938 176.300 -0.168 0.000 0.968 437 D CA 0.436 54.321 54.000 -0.193 0.000 0.894 437 D CB -0.111 40.605 40.800 -0.139 0.000 0.909 437 D HN 0.438 nan 8.370 nan 0.000 0.520 438 L N -0.419 120.656 121.223 -0.247 0.000 2.509 438 L HA 0.026 4.366 4.340 0.000 0.000 0.222 438 L C 1.732 178.649 176.870 0.079 0.000 1.123 438 L CA -0.088 54.681 54.840 -0.119 0.000 0.856 438 L CB -0.058 41.931 42.059 -0.116 0.000 0.985 438 L HN -0.102 nan 8.230 nan 0.000 0.456 439 F N 0.943 120.873 119.950 -0.034 0.000 2.134 439 F HA -0.165 4.362 4.527 0.000 0.000 0.299 439 F C 2.532 178.341 175.800 0.014 0.000 1.097 439 F CA 0.892 58.882 58.000 -0.018 0.000 1.264 439 F CB -1.077 37.915 39.000 -0.014 0.000 1.001 439 F HN 0.047 nan 8.300 nan 0.000 0.479 440 A N -0.461 122.513 122.820 0.256 0.000 2.238 440 A HA 0.038 4.359 4.320 0.000 0.000 0.208 440 A C 1.165 178.885 177.584 0.226 0.000 1.177 440 A CA 0.668 52.852 52.037 0.245 0.000 0.804 440 A CB -1.315 17.854 19.000 0.283 0.000 0.823 440 A HN 0.327 nan 8.150 nan 0.000 0.482 441 T N -1.940 112.643 114.554 0.048 0.000 2.899 441 T HA 0.379 4.730 4.350 0.000 0.000 0.295 441 T C 0.001 174.663 174.700 -0.064 0.000 1.033 441 T CA -0.434 61.545 62.100 -0.201 0.000 1.084 441 T CB 0.771 69.501 68.868 -0.229 0.000 0.979 441 T HN 0.253 nan 8.240 nan 0.000 0.532 442 Q N 2.756 122.498 119.800 -0.096 0.000 2.293 442 Q HA 0.375 4.715 4.340 0.000 0.000 0.263 442 Q C -2.448 173.536 176.000 -0.027 0.000 1.002 442 Q CA -1.581 54.198 55.803 -0.039 0.000 0.910 442 Q CB 0.463 29.170 28.738 -0.051 0.000 1.185 442 Q HN 0.495 nan 8.270 nan 0.000 0.401 443 P HA 0.364 nan 4.420 nan 0.000 0.280 443 P C 0.118 177.401 177.300 -0.029 0.000 1.272 443 P CA 0.177 63.275 63.100 -0.003 0.000 0.819 443 P CB 1.131 32.834 31.700 0.004 0.000 1.122 444 G N -0.398 108.388 108.800 -0.022 0.000 2.225 444 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 444 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 444 G C 0.895 175.737 174.900 -0.096 0.000 0.988 444 G CA 0.348 45.422 45.100 -0.043 0.000 0.625 444 G HN 0.467 nan 8.290 nan 0.000 0.527 445 L N 0.694 121.823 121.223 -0.157 0.000 2.201 445 L HA -0.037 4.303 4.340 0.000 0.000 0.212 445 L C 3.045 179.676 176.870 -0.399 0.000 1.105 445 L CA 1.882 56.490 54.840 -0.386 0.000 0.775 445 L CB -0.762 40.890 42.059 -0.678 0.000 0.913 445 L HN 0.357 nan 8.230 nan 0.000 0.440 446 T N -0.813 113.707 114.554 -0.057 0.000 2.622 446 T HA -0.202 4.149 4.350 0.000 0.000 0.266 446 T C 2.149 176.872 174.700 0.038 0.000 1.047 446 T CA 1.893 64.080 62.100 0.145 0.000 1.159 446 T CB -0.202 68.787 68.868 0.203 0.000 0.863 446 T HN 0.284 nan 8.240 nan 0.000 0.422 447 S N 1.360 117.062 115.700 0.004 0.000 2.353 447 S HA -0.068 4.403 4.470 0.000 0.000 0.222 447 S C 2.588 177.165 174.600 -0.037 0.000 1.035 447 S CA 1.101 59.298 58.200 -0.005 0.000 1.025 447 S CB -0.673 62.523 63.200 -0.008 0.000 0.902 447 S HN 0.596 nan 8.310 nan 0.000 0.440 448 A N 0.912 123.681 122.820 -0.085 0.000 1.902 448 A HA -0.024 4.296 4.320 0.000 0.000 0.217 448 A C 2.352 179.867 177.584 -0.115 0.000 1.181 448 A CA 1.435 53.411 52.037 -0.103 0.000 0.623 448 A CB -0.813 18.108 19.000 -0.133 0.000 0.818 448 A HN 0.343 nan 8.150 nan 0.000 0.443 449 V N 0.087 119.899 119.914 -0.171 0.000 2.323 449 V HA -0.226 3.894 4.120 0.000 0.000 0.244 449 V C 2.418 178.500 176.094 -0.020 0.000 1.041 449 V CA 1.909 64.129 62.300 -0.133 0.000 1.025 449 V CB -0.612 31.071 31.823 -0.233 0.000 0.656 449 V HN 0.563 nan 8.190 nan 0.000 0.451 450 I N 0.193 120.775 120.570 0.019 0.000 2.226 450 I HA -0.240 3.930 4.170 0.000 0.000 0.245 450 I C 2.241 178.367 176.117 0.015 0.000 1.100 450 I CA 1.579 62.904 61.300 0.042 0.000 1.374 450 I CB -0.478 37.560 38.000 0.063 0.000 1.057 450 I HN 0.320 nan 8.210 nan 0.000 0.413 451 D N 1.021 121.421 120.400 -0.001 0.000 2.178 451 D HA -0.130 4.511 4.640 0.000 0.000 0.201 451 D C 2.036 178.329 176.300 -0.011 0.000 0.980 451 D CA 1.440 55.436 54.000 -0.006 0.000 0.842 451 D CB -0.058 40.735 40.800 -0.012 0.000 0.948 451 D HN 0.366 nan 8.370 nan 0.000 0.472 452 A N 0.012 122.820 122.820 -0.020 0.000 2.251 452 A HA 0.132 4.452 4.320 0.000 0.000 0.209 452 A C 1.042 178.618 177.584 -0.014 0.000 1.187 452 A CA -0.165 51.858 52.037 -0.024 0.000 0.823 452 A CB -0.230 18.744 19.000 -0.043 0.000 0.846 452 A HN 0.133 nan 8.150 nan 0.000 0.486 453 L N 1.133 122.354 121.223 -0.003 0.000 2.456 453 L HA 0.165 4.505 4.340 0.000 0.000 0.272 453 L C -2.104 174.763 176.870 -0.006 0.000 1.189 453 L CA -1.692 53.148 54.840 0.001 0.000 0.846 453 L CB 0.200 42.267 42.059 0.012 0.000 1.111 453 L HN 0.063 nan 8.230 nan 0.000 0.475 454 P HA -0.016 nan 4.420 nan 0.000 0.265 454 P C -0.520 176.773 177.300 -0.012 0.000 1.187 454 P CA -0.152 62.940 63.100 -0.013 0.000 0.766 454 P CB 0.407 32.090 31.700 -0.029 0.000 0.820 455 R N 3.339 123.835 120.500 -0.006 0.000 2.679 455 R HA 0.072 4.413 4.340 0.000 0.000 0.268 455 R C 0.734 177.027 176.300 -0.011 0.000 1.044 455 R CA 0.445 56.541 56.100 -0.006 0.000 1.105 455 R CB -0.667 29.633 30.300 -0.001 0.000 0.989 455 R HN 0.473 nan 8.270 nan 0.000 0.447 456 N N 1.957 120.650 118.700 -0.012 0.000 2.693 456 N HA -0.251 4.489 4.740 0.000 0.000 0.249 456 N C -0.709 174.784 175.510 -0.028 0.000 1.119 456 N CA 1.174 54.214 53.050 -0.017 0.000 0.717 456 N CB -0.990 37.489 38.487 -0.013 0.000 1.071 456 N HN 0.589 nan 8.380 nan 0.000 0.555 457 M N 0.425 120.006 119.600 -0.032 0.000 2.249 457 M HA 0.072 4.552 4.480 0.000 0.000 0.340 457 M C 0.721 176.991 176.300 -0.051 0.000 1.166 457 M CA 0.417 55.690 55.300 -0.046 0.000 1.115 457 M CB 0.626 33.200 32.600 -0.043 0.000 1.606 457 M HN -0.208 nan 8.290 nan 0.000 0.448 458 V N 4.973 124.847 119.914 -0.067 0.000 2.407 458 V HA 0.444 4.564 4.120 0.000 0.000 0.278 458 V C 0.008 176.039 176.094 -0.106 0.000 1.037 458 V CA -0.420 61.831 62.300 -0.082 0.000 0.900 458 V CB 1.214 32.984 31.823 -0.089 0.000 0.983 458 V HN 0.650 nan 8.190 nan 0.000 0.459 459 I N 3.593 124.098 120.570 -0.108 0.000 2.436 459 I HA 0.370 4.540 4.170 0.000 0.000 0.289 459 I C 0.143 176.142 176.117 -0.197 0.000 1.010 459 I CA -0.203 61.022 61.300 -0.125 0.000 1.098 459 I CB 2.270 40.236 38.000 -0.058 0.000 1.266 459 I HN 0.519 nan 8.210 nan 0.000 0.434 460 T N 5.279 119.624 114.554 -0.348 0.000 2.875 460 T HA 0.540 4.890 4.350 0.000 0.000 0.284 460 T C -0.366 174.081 174.700 -0.422 0.000 0.995 460 T CA -0.358 61.402 62.100 -0.567 0.000 1.060 460 T CB 0.847 69.039 68.868 -1.127 0.000 0.967 460 T HN 0.799 nan 8.240 nan 0.000 0.476 461 C N 1.970 121.122 119.300 -0.246 0.000 3.288 461 C HA 0.596 5.057 4.460 0.000 0.000 0.318 461 C C -0.929 174.142 174.990 0.135 0.000 1.356 461 C CA -1.181 57.898 59.018 0.101 0.000 1.359 461 C CB 1.489 29.296 27.740 0.112 0.000 1.688 461 C HN 0.536 nan 8.230 nan 0.000 0.467 462 Q N 1.233 121.175 119.800 0.238 0.000 2.490 462 Q HA 0.491 4.831 4.340 0.000 0.000 0.226 462 Q C 0.488 176.497 176.000 0.014 0.000 1.132 462 Q CA 1.537 57.344 55.803 0.006 0.000 0.928 462 Q CB 0.444 28.971 28.738 -0.352 0.000 1.299 462 Q HN 1.938 nan 8.270 nan 0.000 0.528 463 G N 1.841 110.641 108.800 0.000 0.000 3.439 463 G HA2 -0.202 3.758 3.960 0.000 0.000 0.684 463 G HA3 -0.202 3.758 3.960 0.000 0.000 0.684 463 G C 0.330 175.248 174.900 0.030 0.000 1.005 463 G CA 0.134 45.241 45.100 0.012 0.000 0.837 463 G HN 0.471 nan 8.290 nan 0.000 0.470 464 S N 0.841 116.549 115.700 0.014 0.000 2.483 464 S HA 0.050 4.520 4.470 0.000 0.000 0.221 464 S C 1.880 176.491 174.600 0.018 0.000 1.030 464 S CA 1.316 59.523 58.200 0.011 0.000 0.925 464 S CB 0.014 63.209 63.200 -0.008 0.000 0.795 464 S HN 0.623 nan 8.310 nan 0.000 0.511 465 D N 2.366 122.777 120.400 0.019 0.000 2.123 465 D HA -0.145 4.495 4.640 0.000 0.000 0.196 465 D C 1.695 178.013 176.300 0.031 0.000 0.992 465 D CA 1.611 55.624 54.000 0.021 0.000 0.833 465 D CB -0.418 40.394 40.800 0.020 0.000 0.954 465 D HN 0.688 nan 8.370 nan 0.000 0.455 466 D N 0.814 121.239 120.400 0.041 0.000 2.144 466 D HA -0.145 4.495 4.640 0.000 0.000 0.200 466 D C 2.124 178.454 176.300 0.050 0.000 0.978 466 D CA 0.406 54.436 54.000 0.050 0.000 0.833 466 D CB -0.465 40.373 40.800 0.063 0.000 0.961 466 D HN 0.166 nan 8.370 nan 0.000 0.470 467 I N 1.289 121.889 120.570 0.050 0.000 2.179 467 I HA -0.194 3.976 4.170 0.000 0.000 0.242 467 I C 2.779 178.917 176.117 0.035 0.000 1.088 467 I CA 0.777 62.105 61.300 0.046 0.000 1.357 467 I CB -1.210 36.818 38.000 0.047 0.000 1.051 467 I HN 0.097 nan 8.210 nan 0.000 0.409 468 R N 1.633 122.149 120.500 0.027 0.000 2.115 468 R HA -0.242 4.098 4.340 0.000 0.000 0.239 468 R C 2.337 178.652 176.300 0.025 0.000 1.133 468 R CA 2.161 58.273 56.100 0.020 0.000 0.935 468 R CB -0.156 30.152 30.300 0.014 0.000 0.853 468 R HN 0.270 nan 8.270 nan 0.000 0.433 469 K N 0.055 120.472 120.400 0.029 0.000 2.032 469 K HA -0.191 4.130 4.320 0.000 0.000 0.209 469 K C 2.108 178.730 176.600 0.036 0.000 1.048 469 K CA 1.637 57.943 56.287 0.032 0.000 0.927 469 K CB -0.333 32.188 32.500 0.035 0.000 0.712 469 K HN 0.144 nan 8.250 nan 0.000 0.441 470 L N 1.301 122.549 121.223 0.043 0.000 2.046 470 L HA -0.136 4.204 4.340 0.000 0.000 0.208 470 L C 1.830 178.728 176.870 0.046 0.000 1.077 470 L CA 1.555 56.424 54.840 0.049 0.000 0.747 470 L CB -0.292 41.801 42.059 0.057 0.000 0.896 470 L HN 0.152 nan 8.230 nan 0.000 0.432 471 L N -0.919 120.328 121.223 0.040 0.000 2.056 471 L HA -0.194 4.146 4.340 0.000 0.000 0.207 471 L C 2.529 179.415 176.870 0.027 0.000 1.078 471 L CA 1.422 56.282 54.840 0.034 0.000 0.749 471 L CB -0.580 41.495 42.059 0.027 0.000 0.901 471 L HN 0.340 nan 8.230 nan 0.000 0.433 472 E N -0.111 120.104 120.200 0.024 0.000 2.085 472 E HA -0.230 4.121 4.350 0.000 0.000 0.194 472 E C 2.325 178.939 176.600 0.023 0.000 0.994 472 E CA 1.478 57.890 56.400 0.020 0.000 0.801 472 E CB 0.048 29.760 29.700 0.019 0.000 0.743 472 E HN 0.253 nan 8.360 nan 0.000 0.453 473 S N 0.090 115.807 115.700 0.028 0.000 2.402 473 S HA -0.152 4.318 4.470 0.000 0.000 0.233 473 S C 1.243 175.859 174.600 0.027 0.000 1.030 473 S CA 1.056 59.274 58.200 0.030 0.000 1.003 473 S CB -0.012 63.211 63.200 0.037 0.000 0.813 473 S HN 0.274 nan 8.310 nan 0.000 0.477 474 Q N -0.288 119.528 119.800 0.028 0.000 2.189 474 Q HA 0.292 4.632 4.340 0.000 0.000 0.221 474 Q C 0.876 176.887 176.000 0.018 0.000 0.848 474 Q CA 0.271 56.089 55.803 0.023 0.000 1.007 474 Q CB 0.255 29.009 28.738 0.027 0.000 1.116 474 Q HN 0.502 nan 8.270 nan 0.000 0.481 475 G N 2.662 111.472 108.800 0.017 0.000 2.356 475 G HA2 -0.270 3.690 3.960 0.000 0.000 0.296 475 G HA3 -0.270 3.690 3.960 0.000 0.000 0.296 475 G C -0.130 174.777 174.900 0.011 0.000 1.022 475 G CA 0.108 45.215 45.100 0.013 0.000 0.961 475 G HN 0.095 nan 8.290 nan 0.000 0.510 476 R N -0.051 120.456 120.500 0.013 0.000 2.522 476 R HA 0.331 4.671 4.340 0.000 0.000 0.290 476 R C 1.073 177.378 176.300 0.008 0.000 1.216 476 R CA -0.474 55.632 56.100 0.010 0.000 1.250 476 R CB 0.812 31.120 30.300 0.013 0.000 1.143 476 R HN 0.415 nan 8.270 nan 0.000 0.553 477 K N 0.769 121.172 120.400 0.004 0.000 2.361 477 K HA -0.035 4.285 4.320 0.000 0.000 0.194 477 K C 1.001 177.600 176.600 -0.002 0.000 1.032 477 K CA 0.374 56.662 56.287 0.002 0.000 1.048 477 K CB 0.582 33.083 32.500 0.002 0.000 0.842 477 K HN 0.445 nan 8.250 nan 0.000 0.526 478 D N 0.882 121.281 120.400 -0.003 0.000 2.263 478 D HA -0.158 4.482 4.640 0.000 0.000 0.208 478 D C 0.638 176.932 176.300 -0.011 0.000 0.971 478 D CA 0.591 54.587 54.000 -0.006 0.000 0.867 478 D CB -0.088 40.709 40.800 -0.005 0.000 0.929 478 D HN 0.138 nan 8.370 nan 0.000 0.492 479 I N 1.560 122.125 120.570 -0.010 0.000 2.421 479 I HA -0.004 4.166 4.170 0.000 0.000 0.291 479 I C 0.847 176.952 176.117 -0.020 0.000 1.089 479 I CA -0.211 61.080 61.300 -0.015 0.000 1.354 479 I CB 0.610 38.605 38.000 -0.009 0.000 1.413 479 I HN -0.164 nan 8.210 nan 0.000 0.513 480 K N 7.691 128.073 120.400 -0.030 0.000 2.249 480 K HA 0.463 4.783 4.320 0.000 0.000 0.280 480 K C -1.022 175.549 176.600 -0.050 0.000 1.033 480 K CA -0.398 55.867 56.287 -0.037 0.000 0.946 480 K CB 0.707 33.182 32.500 -0.041 0.000 1.005 480 K HN 0.541 nan 8.250 nan 0.000 0.469 481 L N 5.604 126.798 121.223 -0.048 0.000 2.334 481 L HA 0.520 4.861 4.340 0.000 0.000 0.276 481 L C -0.267 176.557 176.870 -0.077 0.000 1.014 481 L CA -0.987 53.816 54.840 -0.062 0.000 0.815 481 L CB 1.673 43.709 42.059 -0.040 0.000 1.268 481 L HN 0.549 nan 8.230 nan 0.000 0.428 482 I N 1.830 122.331 120.570 -0.114 0.000 2.382 482 I HA 0.219 4.389 4.170 0.000 0.000 0.286 482 I C -0.597 175.442 176.117 -0.130 0.000 1.002 482 I CA -0.383 60.840 61.300 -0.128 0.000 1.135 482 I CB 1.879 39.774 38.000 -0.175 0.000 1.288 482 I HN 0.525 nan 8.210 nan 0.000 0.448 483 D N 6.668 127.017 120.400 -0.085 0.000 2.313 483 D HA 0.168 4.809 4.640 0.000 0.000 0.239 483 D C 0.713 176.975 176.300 -0.064 0.000 1.142 483 D CA -0.084 53.877 54.000 -0.065 0.000 0.847 483 D CB 1.565 42.342 40.800 -0.039 0.000 1.082 483 D HN 0.400 nan 8.370 nan 0.000 0.480 484 I N 3.024 123.558 120.570 -0.059 0.000 3.030 484 I HA -0.018 4.152 4.170 0.000 0.000 0.270 484 I C 0.786 176.898 176.117 -0.009 0.000 1.211 484 I CA 0.489 61.774 61.300 -0.025 0.000 1.479 484 I CB -0.792 37.235 38.000 0.045 0.000 1.105 484 I HN 0.584 nan 8.210 nan 0.000 0.447 485 A N 1.618 124.418 122.820 -0.032 0.000 1.999 485 A HA -0.217 4.103 4.320 0.000 0.000 0.261 485 A C 0.255 177.813 177.584 -0.045 0.000 1.316 485 A CA 0.493 52.502 52.037 -0.046 0.000 0.752 485 A CB -2.171 16.809 19.000 -0.033 0.000 1.166 485 A HN 0.425 nan 8.150 nan 0.000 0.311 486 L N 1.508 122.685 121.223 -0.077 0.000 2.418 486 L HA 0.453 4.793 4.340 0.000 0.000 0.265 486 L C 1.394 178.218 176.870 -0.077 0.000 1.143 486 L CA 0.211 55.011 54.840 -0.068 0.000 0.809 486 L CB 1.302 43.303 42.059 -0.097 0.000 1.124 486 L HN 0.849 nan 8.230 nan 0.000 0.456 487 S N 1.253 116.926 115.700 -0.045 0.000 2.584 487 S HA 0.088 4.558 4.470 0.000 0.000 0.270 487 S C 1.103 175.676 174.600 -0.046 0.000 1.346 487 S CA -0.539 57.638 58.200 -0.038 0.000 1.018 487 S CB 0.891 64.079 63.200 -0.020 0.000 0.899 487 S HN 0.547 nan 8.310 nan 0.000 0.542 488 K N 1.021 121.401 120.400 -0.034 0.000 2.059 488 K HA -0.148 4.173 4.320 0.000 0.000 0.212 488 K C 2.393 178.989 176.600 -0.007 0.000 1.050 488 K CA 2.159 58.433 56.287 -0.021 0.000 0.927 488 K CB -1.361 31.138 32.500 -0.002 0.000 0.714 488 K HN 0.896 nan 8.250 nan 0.000 0.447 489 T N 1.225 115.775 114.554 -0.006 0.000 2.708 489 T HA -0.144 4.206 4.350 0.000 0.000 0.266 489 T C 1.325 176.020 174.700 -0.007 0.000 1.037 489 T CA 1.795 63.892 62.100 -0.005 0.000 1.146 489 T CB -0.096 68.767 68.868 -0.009 0.000 0.865 489 T HN 0.124 nan 8.240 nan 0.000 0.435 490 D N 0.587 120.982 120.400 -0.008 0.000 2.144 490 D HA -0.044 4.597 4.640 0.000 0.000 0.199 490 D C 2.399 178.717 176.300 0.030 0.000 0.984 490 D CA 1.040 55.042 54.000 0.003 0.000 0.834 490 D CB -0.897 39.909 40.800 0.009 0.000 0.955 490 D HN 0.376 nan 8.370 nan 0.000 0.465 491 S N -0.076 115.630 115.700 0.010 0.000 2.406 491 S HA -0.245 4.225 4.470 0.000 0.000 0.242 491 S C 1.451 176.168 174.600 0.196 0.000 1.079 491 S CA 1.527 59.751 58.200 0.039 0.000 1.133 491 S CB 0.027 63.218 63.200 -0.015 0.000 1.005 491 S HN 0.271 nan 8.310 nan 0.000 0.443 492 R N -0.224 120.343 120.500 0.112 0.000 2.596 492 R HA 0.230 4.570 4.340 0.000 0.000 0.369 492 R C 1.658 177.975 176.300 0.029 0.000 1.042 492 R CA -0.137 56.022 56.100 0.098 0.000 1.120 492 R CB 0.161 30.509 30.300 0.079 0.000 1.353 492 R HN 0.362 nan 8.270 nan 0.000 0.564 493 K N 0.594 120.978 120.400 -0.025 0.000 2.113 493 K HA -0.163 4.157 4.320 0.000 0.000 0.208 493 K C 0.409 176.823 176.600 -0.310 0.000 1.047 493 K CA 1.621 57.785 56.287 -0.205 0.000 0.928 493 K CB 0.070 32.371 32.500 -0.333 0.000 0.716 493 K HN 0.173 nan 8.250 nan 0.000 0.446 494 Y N 0.811 121.115 120.300 0.007 0.000 2.493 494 Y HA 0.130 4.680 4.550 0.000 0.000 0.275 494 Y C 1.754 177.644 175.900 -0.018 0.000 1.183 494 Y CA -0.120 57.973 58.100 -0.012 0.000 1.258 494 Y CB 0.259 38.700 38.460 -0.032 0.000 1.108 494 Y HN 0.250 nan 8.280 nan 0.000 0.521 495 E N 0.588 120.848 120.200 0.100 0.000 2.058 495 E HA -0.231 4.119 4.350 0.000 0.000 0.194 495 E C 1.523 178.241 176.600 0.197 0.000 0.997 495 E CA 1.471 57.943 56.400 0.120 0.000 0.801 495 E CB 0.095 29.876 29.700 0.134 0.000 0.746 495 E HN 0.398 nan 8.360 nan 0.000 0.450 496 N N 0.275 119.064 118.700 0.148 0.000 2.142 496 N HA -0.115 4.626 4.740 0.000 0.000 0.186 496 N C 1.697 177.279 175.510 0.121 0.000 1.023 496 N CA 1.207 54.345 53.050 0.146 0.000 0.852 496 N CB -0.336 38.193 38.487 0.071 0.000 0.998 496 N HN 0.237 nan 8.380 nan 0.000 0.424 497 A N 0.787 123.667 122.820 0.099 0.000 1.933 497 A HA -0.077 4.243 4.320 0.000 0.000 0.218 497 A C 2.533 180.118 177.584 0.002 0.000 1.175 497 A CA 1.171 53.249 52.037 0.069 0.000 0.628 497 A CB -0.673 18.416 19.000 0.148 0.000 0.814 497 A HN 0.100 nan 8.150 nan 0.000 0.444 498 V N -2.138 117.775 119.914 -0.001 0.000 2.270 498 V HA -0.278 3.842 4.120 0.000 0.000 0.245 498 V C 2.254 178.263 176.094 -0.141 0.000 1.043 498 V CA 1.868 64.105 62.300 -0.104 0.000 1.014 498 V CB -1.043 30.641 31.823 -0.230 0.000 0.645 498 V HN 0.807 nan 8.190 nan 0.000 0.447 499 W N 0.308 121.575 121.300 -0.055 0.000 2.342 499 W HA -0.176 4.484 4.660 0.000 0.000 0.297 499 W C 2.351 178.821 176.519 -0.081 0.000 1.213 499 W CA 1.376 58.682 57.345 -0.065 0.000 1.251 499 W CB -0.422 28.999 29.460 -0.065 0.000 1.136 499 W HN 0.271 nan 8.180 nan 0.000 0.526 500 D N -0.708 119.766 120.400 0.123 0.000 2.149 500 D HA -0.224 4.416 4.640 0.000 0.000 0.198 500 D C 1.937 178.187 176.300 -0.082 0.000 0.990 500 D CA 1.439 55.453 54.000 0.023 0.000 0.839 500 D CB -0.529 40.272 40.800 0.002 0.000 0.948 500 D HN 0.299 nan 8.370 nan 0.000 0.460 501 Q N -1.307 118.356 119.800 -0.228 0.000 2.212 501 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 501 Q C 0.532 176.209 176.000 -0.539 0.000 0.950 501 Q CA 0.701 56.204 55.803 -0.500 0.000 0.863 501 Q CB 0.325 28.531 28.738 -0.887 0.000 0.944 501 Q HN 0.310 nan 8.270 nan 0.000 0.465 502 Y N -0.974 119.255 120.300 -0.118 0.000 2.682 502 Y HA 0.185 4.736 4.550 0.000 0.000 0.251 502 Y C 1.257 177.070 175.900 -0.145 0.000 1.172 502 Y CA -0.353 57.636 58.100 -0.186 0.000 1.186 502 Y CB 0.480 38.725 38.460 -0.357 0.000 1.216 502 Y HN -0.026 nan 8.280 nan 0.000 0.540 503 K N 1.310 121.772 120.400 0.103 0.000 2.074 503 K HA -0.235 4.085 4.320 0.000 0.000 0.209 503 K C 1.496 178.110 176.600 0.023 0.000 1.048 503 K CA 2.238 58.637 56.287 0.186 0.000 0.926 503 K CB -0.270 32.348 32.500 0.197 0.000 0.713 503 K HN 0.193 nan 8.250 nan 0.000 0.444 504 D N -0.431 119.995 120.400 0.044 0.000 2.351 504 D HA -0.078 4.562 4.640 0.000 0.000 0.216 504 D C 1.407 177.814 176.300 0.178 0.000 0.968 504 D CA 0.669 54.734 54.000 0.108 0.000 0.899 504 D CB 0.069 40.977 40.800 0.178 0.000 0.907 504 D HN 0.330 nan 8.370 nan 0.000 0.514 505 L N -1.063 120.216 121.223 0.092 0.000 2.395 505 L HA 0.098 4.439 4.340 0.000 0.000 0.218 505 L C 0.585 177.570 176.870 0.192 0.000 1.130 505 L CA 0.007 54.905 54.840 0.096 0.000 0.826 505 L CB 0.169 42.132 42.059 -0.160 0.000 0.941 505 L HN 0.167 nan 8.230 nan 0.000 0.451 506 C N -0.445 118.951 119.300 0.160 0.000 2.607 506 C HA 0.342 4.802 4.460 0.000 0.000 0.350 506 C C 0.784 175.918 174.990 0.240 0.000 1.101 506 C CA -0.576 58.668 59.018 0.377 0.000 1.282 506 C CB 0.673 28.695 27.740 0.469 0.000 1.825 506 C HN 0.329 nan 8.230 nan 0.000 0.460 507 H N 4.250 123.507 119.070 0.311 0.000 2.505 507 H HA 0.080 4.636 4.556 0.000 0.000 0.286 507 H C 1.092 176.472 175.328 0.086 0.000 1.072 507 H CA -0.004 56.154 56.048 0.184 0.000 1.141 507 H CB 0.654 30.478 29.762 0.102 0.000 1.550 507 H HN 0.608 nan 8.280 nan 0.000 0.547 508 M N 0.375 120.040 119.600 0.109 0.000 2.510 508 M HA 0.013 4.493 4.480 0.000 0.000 0.256 508 M C 0.199 176.349 176.300 -0.251 0.000 1.132 508 M CA 0.688 55.874 55.300 -0.189 0.000 1.105 508 M CB 0.180 32.540 32.600 -0.399 0.000 1.375 508 M HN 0.111 nan 8.290 nan 0.000 0.477 509 H N 0.248 119.396 119.070 0.131 0.000 2.787 509 H HA 0.340 4.896 4.556 0.000 0.000 0.275 509 H C 0.817 176.149 175.328 0.006 0.000 1.183 509 H CA 0.558 56.655 56.048 0.082 0.000 1.290 509 H CB 0.167 29.990 29.762 0.102 0.000 1.438 509 H HN 0.299 nan 8.280 nan 0.000 0.487 510 T N -0.626 113.964 114.554 0.060 0.000 2.955 510 T HA 0.145 4.495 4.350 0.000 0.000 0.251 510 T C 1.327 176.020 174.700 -0.011 0.000 1.002 510 T CA -0.004 62.105 62.100 0.015 0.000 0.970 510 T CB 0.398 69.268 68.868 0.003 0.000 1.091 510 T HN 0.445 nan 8.240 nan 0.000 0.495 511 G N 2.573 111.368 108.800 -0.008 0.000 2.483 511 G HA2 0.475 4.435 3.960 0.000 0.000 0.248 511 G HA3 0.475 4.435 3.960 0.000 0.000 0.248 511 G C 0.082 174.936 174.900 -0.077 0.000 1.248 511 G CA -0.257 44.816 45.100 -0.046 0.000 0.838 511 G HN 0.767 nan 8.290 nan 0.000 0.566 512 V N 0.483 120.341 119.914 -0.093 0.000 2.572 512 V HA 0.529 4.649 4.120 0.000 0.000 0.291 512 V C 0.162 176.166 176.094 -0.151 0.000 1.039 512 V CA -0.704 61.529 62.300 -0.110 0.000 1.055 512 V CB 0.905 32.671 31.823 -0.095 0.000 0.969 512 V HN 0.411 nan 8.190 nan 0.000 0.482 513 V N 5.652 125.473 119.914 -0.156 0.000 2.581 513 V HA 0.772 4.893 4.120 0.000 0.000 0.303 513 V C 0.157 176.162 176.094 -0.149 0.000 1.041 513 V CA 0.003 62.185 62.300 -0.196 0.000 0.907 513 V CB 1.780 33.473 31.823 -0.216 0.000 0.994 513 V HN 1.183 nan 8.190 nan 0.000 0.442 514 V N 1.440 121.268 119.914 -0.143 0.000 3.040 514 V HA 0.763 4.883 4.120 0.000 0.000 0.312 514 V C -0.907 175.233 176.094 0.076 0.000 1.115 514 V CA -0.633 61.640 62.300 -0.045 0.000 0.998 514 V CB 2.258 34.050 31.823 -0.052 0.000 1.042 514 V HN 0.886 nan 8.190 nan 0.000 0.433 515 E N 1.237 121.486 120.200 0.082 0.000 2.224 515 E HA 0.514 4.864 4.350 0.000 0.000 0.265 515 E C -1.241 175.405 176.600 0.077 0.000 0.878 515 E CA -0.999 55.460 56.400 0.099 0.000 0.759 515 E CB 1.969 31.705 29.700 0.061 0.000 1.164 515 E HN 0.816 nan 8.360 nan 0.000 0.414 516 K N 2.297 122.737 120.400 0.066 0.000 2.414 516 K HA 0.197 4.517 4.320 0.000 0.000 0.272 516 K C -0.072 176.537 176.600 0.015 0.000 0.993 516 K CA 0.031 56.337 56.287 0.033 0.000 0.964 516 K CB 0.672 33.163 32.500 -0.014 0.000 0.925 516 K HN 0.235 nan 8.250 nan 0.000 0.487 523 E N 2.343 122.549 120.200 0.010 0.000 2.314 523 E HA 0.188 4.538 4.350 0.000 0.000 0.272 523 E C -1.219 175.374 176.600 -0.012 0.000 0.884 523 E CA -0.953 55.445 56.400 -0.003 0.000 0.753 523 E CB 2.229 31.928 29.700 -0.001 0.000 1.213 523 E HN 0.446 nan 8.360 nan 0.000 0.432 524 E N 2.784 122.968 120.200 -0.028 0.000 2.376 524 E HA 0.186 4.536 4.350 0.000 0.000 0.266 524 E C -0.024 176.550 176.600 -0.042 0.000 1.009 524 E CA 0.258 56.630 56.400 -0.046 0.000 0.902 524 E CB 0.527 30.194 29.700 -0.056 0.000 0.972 524 E HN 0.341 nan 8.360 nan 0.000 0.439 525 I N -1.613 118.926 120.570 -0.053 0.000 3.145 525 I HA 0.436 4.606 4.170 0.000 0.000 0.313 525 I C -0.219 175.853 176.117 -0.075 0.000 1.122 525 I CA -1.115 60.162 61.300 -0.039 0.000 0.987 525 I CB 2.097 40.100 38.000 0.004 0.000 1.236 525 I HN 0.084 nan 8.210 nan 0.000 0.453 526 T N 3.612 118.132 114.554 -0.055 0.000 2.814 526 T HA 0.306 4.656 4.350 0.000 0.000 0.297 526 T C -2.343 172.310 174.700 -0.079 0.000 0.956 526 T CA -0.493 61.529 62.100 -0.131 0.000 1.123 526 T CB 0.328 69.111 68.868 -0.141 0.000 0.902 526 T HN 0.438 nan 8.240 nan 0.000 0.528 527 P HA 0.081 nan 4.420 nan 0.000 0.268 527 P C -0.436 176.888 177.300 0.040 0.000 1.208 527 P CA -0.073 62.951 63.100 -0.126 0.000 0.777 527 P CB 0.279 31.912 31.700 -0.111 0.000 0.875 528 H N -0.019 119.044 119.070 -0.011 0.000 2.517 528 H HA 0.392 4.948 4.556 0.000 0.000 0.317 528 H C -0.277 175.003 175.328 -0.080 0.000 1.080 528 H CA -0.916 55.142 56.048 0.017 0.000 1.301 528 H CB 0.703 30.507 29.762 0.071 0.000 1.425 528 H HN 0.412 nan 8.280 nan 0.000 0.471 529 C N 3.486 122.772 119.300 -0.022 0.000 2.322 529 C HA 0.549 5.009 4.460 0.000 0.000 0.324 529 C C 1.815 176.761 174.990 -0.074 0.000 1.284 529 C CA -0.236 58.717 59.018 -0.109 0.000 1.606 529 C CB -0.746 26.888 27.740 -0.177 0.000 2.251 529 C HN 1.011 nan 8.230 nan 0.000 0.502 530 A N 4.268 127.106 122.820 0.030 0.000 1.958 530 A HA -0.170 4.150 4.320 0.000 0.000 0.221 530 A C 1.854 179.285 177.584 -0.255 0.000 1.178 530 A CA 2.324 54.315 52.037 -0.076 0.000 0.642 530 A CB -0.576 18.409 19.000 -0.024 0.000 0.816 530 A HN 1.125 nan 8.150 nan 0.000 0.453 531 L N -1.203 119.787 121.223 -0.389 0.000 2.007 531 L HA -0.064 4.276 4.340 0.000 0.000 0.205 531 L C 2.312 178.764 176.870 -0.698 0.000 1.073 531 L CA 2.053 56.525 54.840 -0.614 0.000 0.744 531 L CB -0.657 40.822 42.059 -0.966 0.000 0.898 531 L HN 0.290 nan 8.230 nan 0.000 0.435 532 M N -0.343 118.807 119.600 -0.751 0.000 2.144 532 M HA -0.210 4.270 4.480 0.000 0.000 0.260 532 M C 1.948 177.781 176.300 -0.779 0.000 1.067 532 M CA 1.401 56.174 55.300 -0.878 0.000 1.095 532 M CB -1.621 30.232 32.600 -1.245 0.000 1.365 532 M HN 0.272 nan 8.290 nan 0.000 0.406 533 D N -0.085 119.873 120.400 -0.737 0.000 2.123 533 D HA -0.123 4.518 4.640 0.000 0.000 0.196 533 D C 2.216 177.771 176.300 -1.242 0.000 0.992 533 D CA 1.168 54.482 54.000 -1.143 0.000 0.833 533 D CB -0.368 39.854 40.800 -0.963 0.000 0.954 533 D HN 0.350 nan 8.370 nan 0.000 0.455 534 C N 0.304 119.176 119.300 -0.714 0.000 2.413 534 C HA -0.094 4.367 4.460 0.000 0.000 0.276 534 C C 2.827 177.411 174.990 -0.676 0.000 1.236 534 C CA 0.113 58.835 59.018 -0.494 0.000 1.735 534 C CB -0.987 26.655 27.740 -0.164 0.000 2.031 534 C HN 0.338 nan 8.230 nan 0.000 0.474 535 I N 1.724 121.846 120.570 -0.747 0.000 2.179 535 I HA -0.290 3.880 4.170 0.000 0.000 0.242 535 I C 2.658 178.473 176.117 -0.502 0.000 1.088 535 I CA 2.187 63.062 61.300 -0.709 0.000 1.357 535 I CB -0.507 36.982 38.000 -0.850 0.000 1.051 535 I HN 0.459 nan 8.210 nan 0.000 0.409 536 M N -0.420 118.865 119.600 -0.525 0.000 2.288 536 M HA -0.084 4.396 4.480 0.000 0.000 0.266 536 M C 1.922 178.124 176.300 -0.164 0.000 1.072 536 M CA 1.724 56.850 55.300 -0.290 0.000 1.132 536 M CB -0.516 31.954 32.600 -0.215 0.000 1.386 536 M HN -0.032 nan 8.290 nan 0.000 0.432 537 F N 1.906 121.573 119.950 -0.473 0.000 2.171 537 F HA -0.089 4.438 4.527 0.000 0.000 0.300 537 F C 2.140 177.443 175.800 -0.828 0.000 1.090 537 F CA 1.350 58.982 58.000 -0.614 0.000 1.293 537 F CB -1.533 37.007 39.000 -0.766 0.000 1.013 537 F HN 0.338 nan 8.300 nan 0.000 0.486 538 D N 0.033 119.901 120.400 -0.886 0.000 2.097 538 D HA -0.135 4.505 4.640 0.000 0.000 0.195 538 D C 2.287 178.509 176.300 -0.130 0.000 0.989 538 D CA 1.434 55.159 54.000 -0.458 0.000 0.827 538 D CB -0.173 40.429 40.800 -0.330 0.000 0.966 538 D HN 0.091 nan 8.370 nan 0.000 0.456 539 A N 0.412 123.114 122.820 -0.197 0.000 1.940 539 A HA -0.046 4.274 4.320 0.000 0.000 0.219 539 A C 2.339 179.820 177.584 -0.172 0.000 1.176 539 A CA 2.235 54.089 52.037 -0.304 0.000 0.631 539 A CB -1.062 17.617 19.000 -0.535 0.000 0.814 539 A HN 0.337 nan 8.150 nan 0.000 0.446 540 A N -0.843 122.030 122.820 0.088 0.000 1.969 540 A HA 0.052 4.373 4.320 0.000 0.000 0.218 540 A C 2.124 179.807 177.584 0.164 0.000 1.169 540 A CA 1.729 53.910 52.037 0.241 0.000 0.635 540 A CB -0.613 18.517 19.000 0.216 0.000 0.810 540 A HN 0.406 nan 8.150 nan 0.000 0.445 541 V N -0.508 119.494 119.914 0.147 0.000 2.788 541 V HA -0.076 4.044 4.120 0.000 0.000 0.251 541 V C 2.302 178.471 176.094 0.125 0.000 1.068 541 V CA 1.913 64.320 62.300 0.178 0.000 1.090 541 V CB -0.046 31.971 31.823 0.324 0.000 0.710 541 V HN 0.512 nan 8.190 nan 0.000 0.467 542 S N -0.196 115.552 115.700 0.080 0.000 2.524 542 S HA 0.252 4.722 4.470 0.000 0.000 0.216 542 S C 1.631 176.243 174.600 0.021 0.000 0.987 542 S CA 0.701 58.925 58.200 0.039 0.000 0.909 542 S CB 0.496 63.700 63.200 0.007 0.000 0.781 542 S HN 0.840 nan 8.310 nan 0.000 0.521 543 G N 1.057 109.882 108.800 0.042 0.000 2.176 543 G HA2 0.057 4.017 3.960 0.000 0.000 0.252 543 G HA3 0.057 4.017 3.960 0.000 0.000 0.252 543 G C 0.225 175.146 174.900 0.036 0.000 1.024 543 G CA 0.059 45.219 45.100 0.100 0.000 0.755 543 G HN 1.046 nan 8.290 nan 0.000 0.507 544 G N -1.859 106.805 108.800 -0.226 0.000 2.338 544 G HA2 0.588 4.548 3.960 0.000 0.000 0.295 544 G HA3 0.588 4.548 3.960 0.000 0.000 0.295 544 G C -1.722 172.893 174.900 -0.474 0.000 1.461 544 G CA -0.157 44.746 45.100 -0.328 0.000 0.817 544 G HN 1.387 nan 8.290 nan 0.000 0.556 545 L N 1.179 122.183 121.223 -0.366 0.000 2.342 545 L HA 0.576 4.916 4.340 0.000 0.000 0.276 545 L C -0.556 176.257 176.870 -0.096 0.000 0.997 545 L CA -1.095 53.597 54.840 -0.246 0.000 0.838 545 L CB 1.237 43.150 42.059 -0.243 0.000 1.224 545 L HN 0.490 nan 8.230 nan 0.000 0.416 546 N N 2.377 121.049 118.700 -0.046 0.000 2.508 546 N HA 0.139 4.880 4.740 0.000 0.000 0.264 546 N C -0.339 175.176 175.510 0.008 0.000 1.216 546 N CA -0.088 52.959 53.050 -0.004 0.000 0.943 546 N CB 0.599 39.101 38.487 0.024 0.000 1.113 546 N HN 0.542 nan 8.380 nan 0.000 0.447 547 T N 0.895 115.447 114.554 -0.003 0.000 2.738 547 T HA 0.213 4.563 4.350 0.000 0.000 0.293 547 T C 0.290 175.020 174.700 0.050 0.000 0.913 547 T CA 0.083 62.177 62.100 -0.010 0.000 1.103 547 T CB -0.071 68.781 68.868 -0.027 0.000 0.880 547 T HN 0.414 nan 8.240 nan 0.000 0.526 548 S N 3.226 118.997 115.700 0.118 0.000 2.614 548 S HA 0.434 4.905 4.470 0.000 0.000 0.275 548 S C -0.209 174.530 174.600 0.231 0.000 1.161 548 S CA -0.992 57.305 58.200 0.162 0.000 0.969 548 S CB 0.771 64.074 63.200 0.171 0.000 1.059 548 S HN 0.610 nan 8.310 nan 0.000 0.482 549 V N 3.779 123.796 119.914 0.172 0.000 2.509 549 V HA 0.329 4.449 4.120 0.000 0.000 0.297 549 V C -0.024 176.186 176.094 0.193 0.000 1.014 549 V CA -0.292 62.118 62.300 0.183 0.000 1.127 549 V CB -0.636 31.269 31.823 0.136 0.000 0.925 549 V HN 0.676 nan 8.190 nan 0.000 0.480 550 L N 5.824 127.174 121.223 0.211 0.000 2.360 550 L HA 0.635 4.975 4.340 0.000 0.000 0.271 550 L C 0.509 177.545 176.870 0.277 0.000 1.057 550 L CA -0.344 54.629 54.840 0.222 0.000 0.803 550 L CB 1.499 43.595 42.059 0.062 0.000 1.207 550 L HN 0.711 nan 8.230 nan 0.000 0.445 551 R N 1.551 122.199 120.500 0.247 0.000 2.439 551 R HA 0.666 5.006 4.340 0.000 0.000 0.310 551 R C -0.797 175.339 176.300 -0.274 0.000 0.955 551 R CA -0.871 55.270 56.100 0.069 0.000 0.853 551 R CB 1.707 32.033 30.300 0.042 0.000 1.171 551 R HN 0.740 nan 8.270 nan 0.000 0.449 552 A N 2.872 125.421 122.820 -0.453 0.000 2.454 552 A HA 0.150 4.471 4.320 0.000 0.000 0.260 552 A C 1.265 178.630 177.584 -0.366 0.000 1.106 552 A CA -0.385 51.161 52.037 -0.818 0.000 0.780 552 A CB 0.567 19.338 19.000 -0.381 0.000 1.044 552 A HN 0.615 nan 8.150 nan 0.000 0.498 553 V N 3.541 123.256 119.914 -0.333 0.000 2.323 553 V HA -0.101 4.020 4.120 0.000 0.000 0.244 553 V C 1.107 177.149 176.094 -0.087 0.000 1.041 553 V CA 1.264 63.481 62.300 -0.138 0.000 1.025 553 V CB -0.702 31.072 31.823 -0.081 0.000 0.656 553 V HN 0.680 nan 8.190 nan 0.000 0.451 554 L N 1.322 122.500 121.223 -0.075 0.000 2.326 554 L HA 0.325 4.665 4.340 0.000 0.000 0.278 554 L C -2.253 174.616 176.870 -0.002 0.000 1.092 554 L CA -1.805 53.016 54.840 -0.032 0.000 0.810 554 L CB 0.211 42.267 42.059 -0.006 0.000 1.153 554 L HN 0.101 nan 8.230 nan 0.000 0.439 555 P HA 0.039 nan 4.420 nan 0.000 0.265 555 P C 0.342 177.700 177.300 0.097 0.000 1.193 555 P CA -0.099 63.033 63.100 0.053 0.000 0.765 555 P CB 0.596 32.319 31.700 0.039 0.000 0.823 556 R N 3.026 123.611 120.500 0.141 0.000 2.103 556 R HA -0.210 4.130 4.340 0.000 0.000 0.242 556 R C 1.027 177.473 176.300 0.243 0.000 1.142 556 R CA 2.252 58.480 56.100 0.214 0.000 0.960 556 R CB -0.420 29.996 30.300 0.193 0.000 0.858 556 R HN 0.571 nan 8.270 nan 0.000 0.439 557 D N -0.927 119.585 120.400 0.187 0.000 2.352 557 D HA -0.126 4.514 4.640 0.000 0.000 0.232 557 D C 1.571 177.939 176.300 0.113 0.000 1.055 557 D CA 0.448 54.555 54.000 0.179 0.000 0.891 557 D CB -0.048 40.864 40.800 0.188 0.000 0.897 557 D HN 0.350 nan 8.370 nan 0.000 0.529 558 M N -0.115 119.536 119.600 0.085 0.000 2.534 558 M HA 0.026 4.506 4.480 0.000 0.000 0.263 558 M C 1.069 177.373 176.300 0.007 0.000 1.152 558 M CA 0.423 55.733 55.300 0.016 0.000 1.145 558 M CB 0.435 33.016 32.600 -0.032 0.000 1.333 558 M HN -0.051 nan 8.290 nan 0.000 0.477 559 V N 0.672 120.623 119.914 0.062 0.000 2.358 559 V HA -0.103 4.017 4.120 0.000 0.000 0.246 559 V C 0.525 176.509 176.094 -0.184 0.000 1.047 559 V CA 1.289 63.581 62.300 -0.013 0.000 1.035 559 V CB -0.566 31.314 31.823 0.095 0.000 0.658 559 V HN 0.245 nan 8.190 nan 0.000 0.452 560 F N -0.145 119.867 119.950 0.103 0.000 2.443 560 F HA 0.758 5.285 4.527 0.000 0.000 0.335 560 F C 0.469 176.304 175.800 0.059 0.000 1.104 560 F CA -0.548 57.503 58.000 0.085 0.000 1.013 560 F CB 1.248 40.294 39.000 0.076 0.000 1.136 560 F HN -0.010 nan 8.300 nan 0.000 0.470 561 R N 0.000 120.625 120.500 0.209 0.000 2.786 561 R HA 0.000 4.340 4.340 0.000 0.000 0.208 561 R CA 0.000 56.186 56.100 0.144 0.000 0.921 561 R CB 0.000 30.373 30.300 0.122 0.000 0.687 561 R HN 0.000 nan 8.270 nan 0.000 0.535