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 1g6q_1_1 DATA FIRST_RESID 21 DATA SEQUENCE DYYFDSYDHY GIHEEMLQDT VRTLSYRNAI IQNKDLFKDK IVLDVGCGTG DATA SEQUENCE ILSMFAAKHG AKHVIGVDMS SIIEMAKELV ELNGFSDKIT LLRGKLEDVH DATA SEQUENCE LPFPKVDIII SEWMGYFLLY ESMMDTVLYA RDHYLVEGGL IFPDKCSIHL DATA SEQUENCE AGLEDSQYKD EKLNYWQDVY GFDYSPFVPL VLHEPIVDTV ERNNVNTTSD DATA SEQUENCE KLIEFDLNTV KISDLAFKSN FKLTAKRQDM INGIVTWFDI VFPAPKGKRP DATA SEQUENCE VEFSTGPHAP YTHWKQTIFY FPDDLDAETG DTIEGELVCS PNEKNNRDLN DATA SEQUENCE IKISYKFESN GIDGNSRSRK NEGSYLMH 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.323 176.300 0.038 0.000 2.045 21 D CA 0.000 54.035 54.000 0.058 0.000 0.868 21 D CB 0.000 40.849 40.800 0.082 0.000 0.688 22 Y N 1.933 122.189 120.300 -0.074 0.000 2.531 22 Y HA 0.179 4.728 4.550 -0.002 0.000 0.347 22 Y C -0.393 175.309 175.900 -0.330 0.000 1.024 22 Y CA -0.126 57.847 58.100 -0.211 0.000 1.306 22 Y CB 0.233 38.503 38.460 -0.316 0.000 1.149 22 Y HN 0.297 nan 8.280 nan 0.000 0.527 23 Y N 6.673 126.633 120.300 -0.566 0.000 2.402 23 Y HA 0.182 4.731 4.550 -0.001 0.000 0.333 23 Y C -1.046 174.596 175.900 -0.429 0.000 1.076 23 Y CA -0.860 57.015 58.100 -0.375 0.000 1.299 23 Y CB 0.028 38.332 38.460 -0.261 0.000 1.197 23 Y HN 0.527 nan 8.280 nan 0.000 0.517 24 F N 6.181 125.864 119.950 -0.444 0.000 2.566 24 F HA 0.104 4.630 4.527 -0.001 0.000 0.349 24 F C 1.098 176.595 175.800 -0.505 0.000 1.245 24 F CA -0.429 57.372 58.000 -0.331 0.000 1.169 24 F CB 0.169 39.057 39.000 -0.187 0.000 1.470 24 F HN 0.605 nan 8.300 nan 0.000 0.634 25 D N -0.531 119.760 120.400 -0.182 0.000 2.349 25 D HA -0.003 4.636 4.640 -0.002 0.000 0.214 25 D C 0.086 176.419 176.300 0.056 0.000 1.063 25 D CA 0.192 54.156 54.000 -0.061 0.000 0.847 25 D CB 0.205 41.037 40.800 0.053 0.000 0.933 25 D HN 0.347 nan 8.370 nan 0.000 0.513 26 S N -0.693 115.077 115.700 0.117 0.000 2.513 26 S HA 0.284 4.753 4.470 -0.002 0.000 0.299 26 S C 0.380 175.064 174.600 0.139 0.000 1.087 26 S CA -0.940 57.342 58.200 0.138 0.000 1.012 26 S CB 1.660 64.945 63.200 0.142 0.000 1.044 26 S HN 0.152 nan 8.310 nan 0.000 0.485 27 Y N 3.159 123.479 120.300 0.034 0.000 2.133 27 Y HA -0.048 4.501 4.550 -0.002 0.000 0.287 27 Y C 0.401 176.284 175.900 -0.028 0.000 1.134 27 Y CA 1.733 59.827 58.100 -0.010 0.000 1.133 27 Y CB -0.892 37.574 38.460 0.011 0.000 0.987 27 Y HN 0.810 nan 8.280 nan 0.000 0.502 28 D N 1.170 121.447 120.400 -0.205 0.000 7.826 28 D HA -0.300 4.339 4.640 -0.002 0.000 0.145 28 D C -0.975 175.093 176.300 -0.386 0.000 1.279 28 D CA 1.250 55.074 54.000 -0.293 0.000 0.848 28 D CB -1.563 39.239 40.800 0.004 0.000 1.655 28 D HN 0.627 nan 8.370 nan 0.000 0.955 29 H N 1.646 120.319 119.070 -0.662 0.000 3.216 29 H HA 0.056 4.612 4.556 -0.001 0.000 0.263 29 H C 0.874 176.131 175.328 -0.117 0.000 1.601 29 H CA -0.769 55.059 56.048 -0.367 0.000 1.509 29 H CB 0.110 29.648 29.762 -0.373 0.000 1.759 29 H HN 0.627 nan 8.280 nan 0.000 0.533 30 Y N 1.048 121.372 120.300 0.039 0.000 2.139 30 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 30 Y C 2.165 178.097 175.900 0.053 0.000 1.179 30 Y CA 1.223 59.359 58.100 0.060 0.000 1.161 30 Y CB -0.848 37.621 38.460 0.016 0.000 0.970 30 Y HN 0.456 nan 8.280 nan 0.000 0.511 31 G N 1.700 109.866 108.800 -1.057 0.000 2.606 31 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.221 31 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.221 31 G C 1.773 176.459 174.900 -0.356 0.000 1.152 31 G CA 1.677 46.306 45.100 -0.786 0.000 0.765 31 G HN 0.666 nan 8.290 nan 0.000 0.595 32 I N -0.520 119.884 120.570 -0.277 0.000 2.493 32 I HA -0.087 4.082 4.170 -0.002 0.000 0.254 32 I C 2.413 178.321 176.117 -0.349 0.000 1.160 32 I CA 1.192 62.323 61.300 -0.283 0.000 1.445 32 I CB 0.011 37.854 38.000 -0.262 0.000 1.086 32 I HN 0.273 nan 8.210 nan 0.000 0.433 33 H N -0.137 118.886 119.070 -0.078 0.000 2.482 33 H HA -0.088 4.467 4.556 -0.001 0.000 0.286 33 H C 2.084 177.374 175.328 -0.063 0.000 1.017 33 H CA 1.219 57.234 56.048 -0.055 0.000 1.322 33 H CB 0.206 29.970 29.762 0.004 0.000 1.426 33 H HN 0.378 nan 8.280 nan 0.000 0.546 34 E N 1.198 121.419 120.200 0.034 0.000 2.077 34 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 34 E C 2.038 178.607 176.600 -0.053 0.000 0.989 34 E CA 1.127 57.538 56.400 0.019 0.000 0.800 34 E CB 0.129 29.850 29.700 0.035 0.000 0.746 34 E HN 0.559 nan 8.360 nan 0.000 0.452 35 E N -0.301 119.824 120.200 -0.124 0.000 2.058 35 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 35 E C 2.129 178.585 176.600 -0.239 0.000 0.997 35 E CA 1.458 57.763 56.400 -0.159 0.000 0.801 35 E CB 0.030 29.610 29.700 -0.200 0.000 0.746 35 E HN 0.272 nan 8.360 nan 0.000 0.450 36 M N 0.334 119.746 119.600 -0.313 0.000 2.065 36 M HA -0.181 4.298 4.480 -0.002 0.000 0.259 36 M C 2.538 178.752 176.300 -0.143 0.000 1.069 36 M CA 1.389 56.482 55.300 -0.345 0.000 1.110 36 M CB -1.091 31.353 32.600 -0.260 0.000 1.328 36 M HN 0.232 nan 8.290 nan 0.000 0.405 37 L N -0.373 120.814 121.223 -0.061 0.000 2.093 37 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 37 L C 2.346 179.216 176.870 -0.000 0.000 1.085 37 L CA 1.073 55.904 54.840 -0.015 0.000 0.755 37 L CB -0.611 41.449 42.059 0.001 0.000 0.904 37 L HN 0.421 nan 8.230 nan 0.000 0.435 38 Q N -0.715 119.081 119.800 -0.006 0.000 2.482 38 Q HA -0.093 4.246 4.340 -0.002 0.000 0.209 38 Q C 0.141 176.167 176.000 0.043 0.000 0.961 38 Q CA 0.090 55.903 55.803 0.016 0.000 0.945 38 Q CB -0.033 28.712 28.738 0.011 0.000 1.012 38 Q HN 0.242 nan 8.270 nan 0.000 0.515 39 D N 0.748 121.168 120.400 0.032 0.000 2.470 39 D HA -0.020 4.619 4.640 -0.002 0.000 0.226 39 D C 0.953 177.275 176.300 0.037 0.000 1.196 39 D CA 0.099 54.136 54.000 0.061 0.000 0.979 39 D CB 0.741 41.574 40.800 0.055 0.000 1.059 39 D HN 0.179 nan 8.370 nan 0.000 0.515 40 T N -0.226 114.354 114.554 0.043 0.000 2.720 40 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 40 T C 2.093 176.781 174.700 -0.019 0.000 1.037 40 T CA 1.023 63.139 62.100 0.026 0.000 1.144 40 T CB -0.464 68.422 68.868 0.030 0.000 0.864 40 T HN 0.188 nan 8.240 nan 0.000 0.444 41 V N 2.121 122.001 119.914 -0.057 0.000 2.282 41 V HA -0.218 3.901 4.120 -0.002 0.000 0.249 41 V C 3.008 178.895 176.094 -0.344 0.000 1.057 41 V CA 2.192 64.389 62.300 -0.172 0.000 1.032 41 V CB -0.819 30.901 31.823 -0.171 0.000 0.645 41 V HN 0.517 nan 8.190 nan 0.000 0.447 42 R N 0.133 120.487 120.500 -0.244 0.000 2.064 42 R HA -0.159 4.180 4.340 -0.002 0.000 0.228 42 R C 2.325 178.706 176.300 0.134 0.000 1.144 42 R CA 2.422 58.448 56.100 -0.123 0.000 0.932 42 R CB -0.888 29.482 30.300 0.116 0.000 0.833 42 R HN 0.545 nan 8.270 nan 0.000 0.429 43 T N 2.325 116.966 114.554 0.146 0.000 2.708 43 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 43 T C 2.007 176.832 174.700 0.209 0.000 1.037 43 T CA 1.464 63.710 62.100 0.245 0.000 1.146 43 T CB -0.247 68.733 68.868 0.187 0.000 0.865 43 T HN 0.195 nan 8.240 nan 0.000 0.435 44 L N 0.991 122.258 121.223 0.072 0.000 2.131 44 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 44 L C 2.824 179.630 176.870 -0.108 0.000 1.092 44 L CA 0.876 55.700 54.840 -0.028 0.000 0.759 44 L CB -0.617 41.420 42.059 -0.037 0.000 0.903 44 L HN 0.231 nan 8.230 nan 0.000 0.435 45 S N -1.422 114.213 115.700 -0.109 0.000 2.402 45 S HA -0.143 4.326 4.470 -0.002 0.000 0.229 45 S C 1.823 176.153 174.600 -0.450 0.000 1.021 45 S CA 1.010 59.085 58.200 -0.209 0.000 0.974 45 S CB -0.230 62.918 63.200 -0.087 0.000 0.800 45 S HN 0.348 nan 8.310 nan 0.000 0.484 46 Y N 1.412 121.615 120.300 -0.162 0.000 2.220 46 Y HA 0.051 4.600 4.550 -0.002 0.000 0.291 46 Y C 2.593 178.266 175.900 -0.378 0.000 1.129 46 Y CA 1.010 59.019 58.100 -0.152 0.000 1.161 46 Y CB -0.200 38.388 38.460 0.213 0.000 0.997 46 Y HN 0.080 nan 8.280 nan 0.000 0.522 47 R N 0.532 120.820 120.500 -0.353 0.000 2.082 47 R HA -0.197 4.142 4.340 -0.002 0.000 0.234 47 R C 1.820 177.775 176.300 -0.575 0.000 1.136 47 R CA 1.925 57.500 56.100 -0.874 0.000 0.935 47 R CB -0.304 29.420 30.300 -0.961 0.000 0.842 47 R HN 0.300 nan 8.270 nan 0.000 0.430 48 N N 0.544 118.998 118.700 -0.410 0.000 2.149 48 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 48 N C 1.568 176.878 175.510 -0.333 0.000 1.019 48 N CA 1.525 54.378 53.050 -0.328 0.000 0.857 48 N CB -0.419 37.924 38.487 -0.240 0.000 0.997 48 N HN 0.346 nan 8.380 nan 0.000 0.426 49 A N 1.064 123.620 122.820 -0.439 0.000 1.877 49 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 49 A C 2.370 179.832 177.584 -0.203 0.000 1.186 49 A CA 0.954 52.799 52.037 -0.320 0.000 0.620 49 A CB -0.712 17.940 19.000 -0.580 0.000 0.822 49 A HN 0.208 nan 8.150 nan 0.000 0.443 50 I N -0.119 120.214 120.570 -0.395 0.000 2.226 50 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 50 I C 2.329 178.146 176.117 -0.501 0.000 1.100 50 I CA 1.285 62.265 61.300 -0.533 0.000 1.374 50 I CB -0.268 37.304 38.000 -0.714 0.000 1.057 50 I HN 0.339 nan 8.210 nan 0.000 0.413 51 I N 0.145 120.366 120.570 -0.581 0.000 2.127 51 I HA -0.368 3.801 4.170 -0.002 0.000 0.241 51 I C 2.661 178.617 176.117 -0.269 0.000 1.075 51 I CA 1.618 62.576 61.300 -0.571 0.000 1.334 51 I CB -0.549 37.156 38.000 -0.491 0.000 1.040 51 I HN 0.380 nan 8.210 nan 0.000 0.405 52 Q N 1.063 120.763 119.800 -0.166 0.000 2.181 52 Q HA -0.203 4.136 4.340 -0.002 0.000 0.205 52 Q C 1.247 177.267 176.000 0.034 0.000 0.980 52 Q CA 1.471 57.244 55.803 -0.050 0.000 0.862 52 Q CB 0.037 28.763 28.738 -0.019 0.000 0.905 52 Q HN 0.554 nan 8.270 nan 0.000 0.429 53 N N 0.281 119.038 118.700 0.095 0.000 2.235 53 N HA 0.001 4.740 4.740 -0.002 0.000 0.209 53 N C 0.851 176.538 175.510 0.295 0.000 1.122 53 N CA 0.213 53.414 53.050 0.252 0.000 0.845 53 N CB 0.356 39.148 38.487 0.508 0.000 1.004 53 N HN 0.364 nan 8.380 nan 0.000 0.499 54 K N 1.004 121.463 120.400 0.097 0.000 2.089 54 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 54 K C 0.819 177.529 176.600 0.183 0.000 1.048 54 K CA 1.345 57.689 56.287 0.096 0.000 0.926 54 K CB -0.106 32.375 32.500 -0.031 0.000 0.714 54 K HN -0.017 nan 8.250 nan 0.000 0.448 55 D N 1.124 121.601 120.400 0.128 0.000 2.178 55 D HA -0.091 4.548 4.640 -0.002 0.000 0.201 55 D C 2.066 178.441 176.300 0.125 0.000 0.980 55 D CA 1.103 55.169 54.000 0.111 0.000 0.842 55 D CB -0.009 40.836 40.800 0.076 0.000 0.948 55 D HN 0.279 nan 8.370 nan 0.000 0.472 56 L N -0.503 120.810 121.223 0.149 0.000 2.313 56 L HA -0.056 4.283 4.340 -0.002 0.000 0.214 56 L C 2.120 179.038 176.870 0.081 0.000 1.119 56 L CA 0.294 55.196 54.840 0.103 0.000 0.809 56 L CB -0.182 41.939 42.059 0.104 0.000 0.933 56 L HN -0.076 nan 8.230 nan 0.000 0.449 57 F N 0.060 120.050 119.950 0.066 0.000 2.293 57 F HA -0.110 4.416 4.527 -0.002 0.000 0.297 57 F C 2.296 178.121 175.800 0.041 0.000 1.089 57 F CA 0.689 58.721 58.000 0.052 0.000 1.377 57 F CB -0.152 38.863 39.000 0.025 0.000 1.051 57 F HN -0.133 nan 8.300 nan 0.000 0.511 58 K N 0.121 120.646 120.400 0.208 0.000 2.108 58 K HA -0.262 4.057 4.320 -0.002 0.000 0.219 58 K C 0.709 177.368 176.600 0.099 0.000 1.054 58 K CA 2.055 58.423 56.287 0.135 0.000 0.945 58 K CB -0.791 31.769 32.500 0.100 0.000 0.728 58 K HN 0.229 nan 8.250 nan 0.000 0.462 59 D N -0.071 120.375 120.400 0.077 0.000 2.593 59 D HA 0.132 4.771 4.640 -0.002 0.000 0.241 59 D C -0.328 176.002 176.300 0.051 0.000 1.257 59 D CA 0.019 54.057 54.000 0.063 0.000 0.828 59 D CB 0.429 41.263 40.800 0.056 0.000 1.049 59 D HN 0.085 nan 8.370 nan 0.000 0.490 60 K N 0.229 120.658 120.400 0.049 0.000 2.090 60 K HA 0.410 4.729 4.320 -0.002 0.000 0.249 60 K C 0.002 176.606 176.600 0.006 0.000 0.995 60 K CA -0.829 55.469 56.287 0.019 0.000 0.914 60 K CB 1.840 34.326 32.500 -0.023 0.000 1.057 60 K HN -0.141 nan 8.250 nan 0.000 0.462 61 I N 2.670 123.228 120.570 -0.020 0.000 2.325 61 I HA 0.160 4.329 4.170 -0.002 0.000 0.291 61 I C -0.185 175.926 176.117 -0.011 0.000 1.019 61 I CA -0.472 60.789 61.300 -0.064 0.000 1.302 61 I CB 0.918 38.853 38.000 -0.107 0.000 1.401 61 I HN 0.220 nan 8.210 nan 0.000 0.485 62 V N 7.340 127.266 119.914 0.020 0.000 2.459 62 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 62 V C -0.178 175.964 176.094 0.081 0.000 1.029 62 V CA -0.843 61.508 62.300 0.084 0.000 0.874 62 V CB 2.303 34.245 31.823 0.198 0.000 0.985 62 V HN 0.481 nan 8.190 nan 0.000 0.438 63 L N 3.876 125.162 121.223 0.105 0.000 2.287 63 L HA 0.607 4.946 4.340 -0.002 0.000 0.287 63 L C -0.387 176.568 176.870 0.143 0.000 1.022 63 L CA 0.170 55.071 54.840 0.101 0.000 0.814 63 L CB 1.367 43.483 42.059 0.094 0.000 1.217 63 L HN 0.641 nan 8.230 nan 0.000 0.420 64 D N 4.409 124.882 120.400 0.122 0.000 2.443 64 D HA 0.190 4.829 4.640 -0.002 0.000 0.221 64 D C -0.871 175.509 176.300 0.133 0.000 1.097 64 D CA -0.185 53.896 54.000 0.134 0.000 0.865 64 D CB 1.054 41.909 40.800 0.092 0.000 1.034 64 D HN 0.297 nan 8.370 nan 0.000 0.511 65 V N 3.422 123.436 119.914 0.167 0.000 2.405 65 V HA 0.433 4.553 4.120 -0.002 0.000 0.264 65 V C 1.355 177.547 176.094 0.164 0.000 1.048 65 V CA 0.218 62.617 62.300 0.165 0.000 0.966 65 V CB 0.695 32.628 31.823 0.183 0.000 1.015 65 V HN 0.839 nan 8.190 nan 0.000 0.477 66 G N 3.938 112.818 108.800 0.134 0.000 2.291 66 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.271 66 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.271 66 G C 0.740 175.706 174.900 0.109 0.000 1.099 66 G CA 0.119 45.296 45.100 0.127 0.000 0.919 66 G HN 1.274 nan 8.290 nan 0.000 0.496 67 C N -1.218 118.133 119.300 0.085 0.000 2.419 67 C HA 0.409 4.868 4.460 -0.002 0.000 0.283 67 C C 2.879 177.893 174.990 0.040 0.000 1.373 67 C CA 0.824 59.874 59.018 0.052 0.000 1.781 67 C CB -1.317 26.443 27.740 0.034 0.000 1.886 67 C HN 2.478 nan 8.230 nan 0.000 0.520 68 G N 1.619 110.463 108.800 0.073 0.000 2.634 68 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.318 68 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.318 68 G C 1.054 175.898 174.900 -0.094 0.000 1.207 68 G CA 2.484 47.633 45.100 0.082 0.000 0.987 68 G HN 1.342 nan 8.290 nan 0.000 0.547 69 T N -0.634 113.822 114.554 -0.163 0.000 3.160 69 T HA 0.408 4.758 4.350 -0.002 0.000 0.257 69 T C 2.430 177.070 174.700 -0.101 0.000 1.147 69 T CA 1.591 63.587 62.100 -0.173 0.000 1.064 69 T CB -0.078 68.692 68.868 -0.163 0.000 0.949 69 T HN 2.745 nan 8.240 nan 0.000 0.526 70 G N 0.974 109.728 108.800 -0.077 0.000 2.176 70 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.253 70 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.253 70 G C 0.610 175.431 174.900 -0.132 0.000 0.979 70 G CA 0.287 45.342 45.100 -0.075 0.000 0.641 70 G HN 0.585 nan 8.290 nan 0.000 0.530 71 I N 0.963 121.426 120.570 -0.180 0.000 2.113 71 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 71 I C 2.651 178.498 176.117 -0.449 0.000 1.064 71 I CA 2.592 63.684 61.300 -0.347 0.000 1.320 71 I CB -0.187 37.620 38.000 -0.321 0.000 1.028 71 I HN 0.389 nan 8.210 nan 0.000 0.406 72 L N -0.636 120.458 121.223 -0.216 0.000 2.093 72 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 72 L C 2.525 179.381 176.870 -0.023 0.000 1.085 72 L CA 1.391 56.220 54.840 -0.017 0.000 0.755 72 L CB -1.019 41.051 42.059 0.019 0.000 0.904 72 L HN 0.209 nan 8.230 nan 0.000 0.435 73 S N -0.030 115.629 115.700 -0.069 0.000 2.370 73 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 73 S C 2.034 176.514 174.600 -0.199 0.000 1.033 73 S CA 1.511 59.658 58.200 -0.087 0.000 1.011 73 S CB -0.213 62.942 63.200 -0.076 0.000 0.852 73 S HN 0.333 nan 8.310 nan 0.000 0.457 74 M N -0.089 119.364 119.600 -0.245 0.000 2.175 74 M HA -0.059 4.420 4.480 -0.002 0.000 0.264 74 M C 1.686 177.788 176.300 -0.330 0.000 1.063 74 M CA 1.303 56.386 55.300 -0.363 0.000 1.119 74 M CB -0.500 31.980 32.600 -0.201 0.000 1.377 74 M HN 0.238 nan 8.290 nan 0.000 0.415 75 F N 0.713 120.532 119.950 -0.218 0.000 2.161 75 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 75 F C 2.675 178.303 175.800 -0.286 0.000 1.089 75 F CA 1.326 59.207 58.000 -0.198 0.000 1.282 75 F CB -1.367 37.569 39.000 -0.106 0.000 1.010 75 F HN 0.121 nan 8.300 nan 0.000 0.485 76 A N -0.116 122.631 122.820 -0.122 0.000 1.855 76 A HA 0.000 4.319 4.320 -0.002 0.000 0.215 76 A C 2.484 179.910 177.584 -0.263 0.000 1.191 76 A CA 1.853 53.716 52.037 -0.289 0.000 0.613 76 A CB -1.376 17.567 19.000 -0.095 0.000 0.829 76 A HN 0.280 nan 8.150 nan 0.000 0.442 77 A N -0.202 122.397 122.820 -0.368 0.000 1.908 77 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 77 A C 2.150 179.413 177.584 -0.536 0.000 1.181 77 A CA 2.193 53.925 52.037 -0.509 0.000 0.627 77 A CB -0.538 17.936 19.000 -0.876 0.000 0.818 77 A HN 0.570 nan 8.150 nan 0.000 0.445 78 K N -0.851 119.164 120.400 -0.642 0.000 2.063 78 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 78 K C 0.782 177.148 176.600 -0.389 0.000 1.048 78 K CA 1.760 57.804 56.287 -0.404 0.000 0.928 78 K CB -0.251 31.996 32.500 -0.422 0.000 0.713 78 K HN 0.726 nan 8.250 nan 0.000 0.442 79 H N -0.733 118.240 119.070 -0.161 0.000 2.660 79 H HA 0.231 4.786 4.556 -0.001 0.000 0.310 79 H C -0.310 174.971 175.328 -0.079 0.000 1.080 79 H CA 0.073 56.034 56.048 -0.144 0.000 1.145 79 H CB 0.378 29.980 29.762 -0.268 0.000 1.432 79 H HN 0.465 nan 8.280 nan 0.000 0.542 80 G N 0.703 109.515 108.800 0.019 0.000 3.414 80 G HA2 0.083 4.042 3.960 -0.002 0.000 0.504 80 G HA3 0.083 4.042 3.960 -0.002 0.000 0.504 80 G C -0.562 174.397 174.900 0.098 0.000 0.936 80 G CA -0.190 44.944 45.100 0.058 0.000 0.748 80 G HN 0.665 nan 8.290 nan 0.000 0.408 81 A N 2.867 125.725 122.820 0.062 0.000 2.566 81 A HA 0.835 5.154 4.320 -0.002 0.000 0.297 81 A C 0.822 178.430 177.584 0.040 0.000 1.059 81 A CA 0.481 52.579 52.037 0.101 0.000 0.691 81 A CB 1.357 20.444 19.000 0.144 0.000 1.282 81 A HN 0.977 nan 8.150 nan 0.000 0.401 82 K N -0.124 120.303 120.400 0.045 0.000 2.057 82 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 82 K C -0.023 176.610 176.600 0.054 0.000 1.049 82 K CA 1.779 58.094 56.287 0.047 0.000 0.931 82 K CB -0.108 32.416 32.500 0.040 0.000 0.714 82 K HN 0.811 nan 8.250 nan 0.000 0.440 83 H N -2.060 116.921 119.070 -0.148 0.000 3.121 83 H HA 0.250 4.805 4.556 -0.002 0.000 0.337 83 H C -1.978 173.239 175.328 -0.185 0.000 1.198 83 H CA -0.691 55.228 56.048 -0.216 0.000 1.274 83 H CB 1.645 31.130 29.762 -0.461 0.000 1.954 83 H HN -0.189 nan 8.280 nan 0.000 0.531 84 V N 5.482 125.300 119.914 -0.160 0.000 2.417 84 V HA 0.364 4.483 4.120 -0.002 0.000 0.291 84 V C 0.079 176.179 176.094 0.011 0.000 1.024 84 V CA -0.545 61.721 62.300 -0.056 0.000 0.861 84 V CB 1.364 33.135 31.823 -0.087 0.000 0.985 84 V HN 0.557 nan 8.190 nan 0.000 0.436 85 I N 4.429 125.023 120.570 0.039 0.000 2.306 85 I HA 0.440 4.609 4.170 -0.002 0.000 0.288 85 I C 0.934 177.085 176.117 0.055 0.000 1.036 85 I CA -0.071 61.267 61.300 0.062 0.000 1.221 85 I CB 1.239 39.270 38.000 0.052 0.000 1.385 85 I HN 0.727 nan 8.210 nan 0.000 0.472 86 G N 6.156 114.986 108.800 0.050 0.000 2.320 86 G HA2 0.519 4.478 3.960 -0.002 0.000 0.300 86 G HA3 0.519 4.478 3.960 -0.002 0.000 0.300 86 G C -0.548 174.388 174.900 0.060 0.000 1.126 86 G CA -0.210 44.919 45.100 0.050 0.000 0.896 86 G HN 0.341 nan 8.290 nan 0.000 0.436 87 V N 3.417 123.375 119.914 0.073 0.000 2.495 87 V HA 0.611 4.730 4.120 -0.002 0.000 0.298 87 V C -0.700 175.443 176.094 0.082 0.000 1.031 87 V CA -0.675 61.672 62.300 0.079 0.000 0.871 87 V CB 1.923 33.801 31.823 0.093 0.000 0.988 87 V HN 0.795 nan 8.190 nan 0.000 0.432 88 D N 3.497 123.941 120.400 0.074 0.000 2.706 88 D HA 0.289 4.928 4.640 -0.002 0.000 0.225 88 D C 0.166 176.503 176.300 0.061 0.000 1.241 88 D CA -0.482 53.563 54.000 0.074 0.000 0.784 88 D CB 2.234 43.081 40.800 0.077 0.000 1.521 88 D HN 0.565 nan 8.370 nan 0.000 0.461 89 M N 0.729 120.360 119.600 0.053 0.000 2.505 89 M HA 0.241 4.720 4.480 -0.002 0.000 0.230 89 M C 0.139 176.450 176.300 0.018 0.000 1.153 89 M CA -0.092 55.228 55.300 0.033 0.000 0.997 89 M CB 0.308 32.920 32.600 0.021 0.000 1.606 89 M HN 0.080 nan 8.290 nan 0.000 0.481 90 S N 0.651 116.373 115.700 0.037 0.000 2.509 90 S HA 0.361 4.830 4.470 -0.002 0.000 0.297 90 S C 1.113 175.758 174.600 0.075 0.000 1.118 90 S CA -0.122 58.099 58.200 0.034 0.000 1.074 90 S CB 1.634 64.882 63.200 0.081 0.000 1.038 90 S HN 0.517 nan 8.310 nan 0.000 0.498 91 S N 4.249 120.007 115.700 0.098 0.000 2.441 91 S HA -0.183 4.287 4.470 -0.002 0.000 0.242 91 S C 1.654 176.329 174.600 0.125 0.000 1.018 91 S CA 1.405 59.684 58.200 0.132 0.000 0.988 91 S CB -0.795 62.526 63.200 0.201 0.000 0.778 91 S HN 0.769 nan 8.310 nan 0.000 0.498 92 I N 1.622 122.275 120.570 0.139 0.000 2.623 92 I HA -0.117 4.052 4.170 -0.002 0.000 0.261 92 I C 1.851 177.969 176.117 0.002 0.000 1.204 92 I CA 0.662 61.986 61.300 0.040 0.000 1.444 92 I CB -0.389 37.581 38.000 -0.049 0.000 1.094 92 I HN 0.335 nan 8.210 nan 0.000 0.451 93 I N 0.319 120.907 120.570 0.030 0.000 2.264 93 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 93 I C 2.263 178.395 176.117 0.025 0.000 1.111 93 I CA 1.301 62.615 61.300 0.024 0.000 1.382 93 I CB -1.124 36.899 38.000 0.039 0.000 1.060 93 I HN 0.304 nan 8.210 nan 0.000 0.418 94 E N -0.002 120.220 120.200 0.036 0.000 2.106 94 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 94 E C 2.019 178.634 176.600 0.025 0.000 0.984 94 E CA 1.002 57.423 56.400 0.035 0.000 0.806 94 E CB -0.446 29.282 29.700 0.047 0.000 0.750 94 E HN 0.376 nan 8.360 nan 0.000 0.458 95 M N 1.086 120.697 119.600 0.019 0.000 2.132 95 M HA 0.017 4.496 4.480 -0.002 0.000 0.263 95 M C 2.038 178.328 176.300 -0.016 0.000 1.065 95 M CA 1.714 57.016 55.300 0.003 0.000 1.122 95 M CB -0.496 32.101 32.600 -0.005 0.000 1.365 95 M HN 0.005 nan 8.290 nan 0.000 0.411 96 A N 0.130 122.934 122.820 -0.027 0.000 1.933 96 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 96 A C 2.205 179.784 177.584 -0.008 0.000 1.175 96 A CA 1.840 53.858 52.037 -0.032 0.000 0.628 96 A CB -0.695 18.283 19.000 -0.037 0.000 0.814 96 A HN 0.620 nan 8.150 nan 0.000 0.444 97 K N -0.614 119.790 120.400 0.006 0.000 2.063 97 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 97 K C 2.117 178.724 176.600 0.012 0.000 1.048 97 K CA 1.586 57.883 56.287 0.016 0.000 0.928 97 K CB -0.165 32.349 32.500 0.023 0.000 0.713 97 K HN 0.706 nan 8.250 nan 0.000 0.442 98 E N 1.080 121.284 120.200 0.006 0.000 2.077 98 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 98 E C 2.018 178.613 176.600 -0.008 0.000 0.989 98 E CA 0.886 57.287 56.400 0.001 0.000 0.800 98 E CB 0.028 29.730 29.700 0.003 0.000 0.746 98 E HN 0.221 nan 8.360 nan 0.000 0.452 99 L N 0.092 121.309 121.223 -0.011 0.000 2.093 99 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 99 L C 2.526 179.399 176.870 0.005 0.000 1.085 99 L CA 0.515 55.346 54.840 -0.015 0.000 0.755 99 L CB -0.317 41.727 42.059 -0.026 0.000 0.904 99 L HN 0.093 nan 8.230 nan 0.000 0.435 100 V N 0.090 120.019 119.914 0.025 0.000 2.343 100 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 100 V C 2.553 178.669 176.094 0.036 0.000 1.051 100 V CA 2.037 64.380 62.300 0.072 0.000 1.036 100 V CB -0.311 31.549 31.823 0.062 0.000 0.654 100 V HN 0.450 nan 8.190 nan 0.000 0.451 101 E N 0.078 120.282 120.200 0.006 0.000 2.150 101 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 101 E C 1.893 178.458 176.600 -0.058 0.000 0.985 101 E CA 1.209 57.598 56.400 -0.019 0.000 0.814 101 E CB -0.352 29.342 29.700 -0.009 0.000 0.752 101 E HN 0.447 nan 8.360 nan 0.000 0.466 102 L N 0.717 121.906 121.223 -0.057 0.000 2.156 102 L HA 0.017 4.357 4.340 -0.002 0.000 0.208 102 L C 1.101 177.893 176.870 -0.131 0.000 1.095 102 L CA 1.512 56.306 54.840 -0.077 0.000 0.770 102 L CB -0.257 41.769 42.059 -0.056 0.000 0.914 102 L HN 0.113 nan 8.230 nan 0.000 0.439 103 N N 0.058 118.657 118.700 -0.169 0.000 2.314 103 N HA 0.123 4.862 4.740 -0.002 0.000 0.200 103 N C 0.989 176.087 175.510 -0.686 0.000 1.135 103 N CA 0.820 53.680 53.050 -0.316 0.000 0.835 103 N CB 0.374 38.748 38.487 -0.188 0.000 0.989 103 N HN 0.470 nan 8.380 nan 0.000 0.478 104 G N 0.839 109.359 108.800 -0.467 0.000 2.147 104 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 104 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 104 G C 0.102 174.723 174.900 -0.466 0.000 1.005 104 G CA -0.188 44.628 45.100 -0.474 0.000 0.713 104 G HN 0.334 nan 8.290 nan 0.000 0.515 105 F N 1.071 120.989 119.950 -0.053 0.000 2.683 105 F HA 0.240 4.766 4.527 -0.001 0.000 0.306 105 F C 2.115 177.875 175.800 -0.068 0.000 1.102 105 F CA 0.163 58.122 58.000 -0.068 0.000 1.244 105 F CB 0.151 39.100 39.000 -0.085 0.000 1.029 105 F HN 0.205 nan 8.300 nan 0.000 0.545 106 S N -0.101 115.653 115.700 0.090 0.000 2.383 106 S HA -0.248 4.221 4.470 -0.002 0.000 0.229 106 S C 1.693 176.329 174.600 0.061 0.000 1.030 106 S CA 1.746 59.982 58.200 0.059 0.000 1.002 106 S CB -0.529 62.691 63.200 0.034 0.000 0.829 106 S HN 0.512 nan 8.310 nan 0.000 0.467 107 D N 1.564 122.004 120.400 0.065 0.000 2.224 107 D HA -0.052 4.587 4.640 -0.002 0.000 0.205 107 D C 1.574 177.899 176.300 0.042 0.000 0.965 107 D CA 0.942 54.992 54.000 0.083 0.000 0.852 107 D CB -0.318 40.531 40.800 0.081 0.000 0.947 107 D HN 0.426 nan 8.370 nan 0.000 0.494 108 K N -0.513 119.841 120.400 -0.077 0.000 2.334 108 K HA 0.275 4.594 4.320 -0.002 0.000 0.195 108 K C 0.449 176.587 176.600 -0.770 0.000 1.045 108 K CA 0.118 56.178 56.287 -0.378 0.000 1.004 108 K CB 0.927 33.328 32.500 -0.166 0.000 0.837 108 K HN 0.161 nan 8.250 nan 0.000 0.510 109 I N 1.216 121.573 120.570 -0.354 0.000 2.404 109 I HA 0.152 4.321 4.170 -0.002 0.000 0.293 109 I C -0.595 175.490 176.117 -0.053 0.000 0.992 109 I CA -0.516 60.639 61.300 -0.241 0.000 1.149 109 I CB 2.150 40.082 38.000 -0.113 0.000 1.315 109 I HN -0.183 nan 8.210 nan 0.000 0.446 110 T N 7.249 121.834 114.554 0.053 0.000 2.791 110 T HA 0.542 4.891 4.350 -0.002 0.000 0.288 110 T C -0.277 174.478 174.700 0.091 0.000 0.999 110 T CA -0.442 61.743 62.100 0.142 0.000 0.952 110 T CB 0.797 69.825 68.868 0.266 0.000 0.938 110 T HN 0.269 nan 8.240 nan 0.000 0.444 111 L N 4.477 125.742 121.223 0.070 0.000 2.295 111 L HA 0.601 4.940 4.340 -0.002 0.000 0.285 111 L C -0.507 176.400 176.870 0.062 0.000 1.035 111 L CA -0.865 54.009 54.840 0.057 0.000 0.806 111 L CB 1.082 43.165 42.059 0.040 0.000 1.214 111 L HN 0.379 nan 8.230 nan 0.000 0.426 112 L N 3.206 124.467 121.223 0.064 0.000 2.341 112 L HA 0.551 4.890 4.340 -0.002 0.000 0.278 112 L C -0.188 176.718 176.870 0.060 0.000 1.005 112 L CA -0.809 54.070 54.840 0.064 0.000 0.818 112 L CB 1.884 43.987 42.059 0.073 0.000 1.259 112 L HN 0.480 nan 8.230 nan 0.000 0.418 113 R N 2.198 122.730 120.500 0.053 0.000 2.216 113 R HA 0.718 5.057 4.340 -0.002 0.000 0.332 113 R C -0.159 176.170 176.300 0.047 0.000 1.056 113 R CA 0.418 56.547 56.100 0.049 0.000 0.901 113 R CB 0.629 30.955 30.300 0.043 0.000 1.039 113 R HN 0.859 nan 8.270 nan 0.000 0.456 114 G N 2.537 111.366 108.800 0.048 0.000 2.369 114 G HA2 0.022 3.981 3.960 -0.002 0.000 0.307 114 G HA3 0.022 3.981 3.960 -0.002 0.000 0.307 114 G C -1.567 173.364 174.900 0.051 0.000 1.327 114 G CA -1.138 43.988 45.100 0.044 0.000 0.963 114 G HN 0.482 nan 8.290 nan 0.000 0.590 115 K N -0.033 120.393 120.400 0.043 0.000 2.174 115 K HA 0.441 4.760 4.320 -0.002 0.000 0.275 115 K C 1.275 177.915 176.600 0.067 0.000 1.015 115 K CA -0.761 55.551 56.287 0.041 0.000 0.933 115 K CB 1.977 34.481 32.500 0.007 0.000 1.025 115 K HN 0.333 nan 8.250 nan 0.000 0.463 116 L N 2.902 124.181 121.223 0.094 0.000 2.129 116 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 116 L C 1.402 178.382 176.870 0.185 0.000 1.087 116 L CA 1.943 56.889 54.840 0.178 0.000 0.757 116 L CB -0.315 41.895 42.059 0.253 0.000 0.896 116 L HN 0.634 nan 8.230 nan 0.000 0.434 117 E N -0.195 119.981 120.200 -0.040 0.000 2.171 117 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 117 E C 1.758 178.386 176.600 0.047 0.000 0.997 117 E CA 1.594 57.877 56.400 -0.194 0.000 0.810 117 E CB -0.310 29.206 29.700 -0.308 0.000 0.738 117 E HN 0.626 nan 8.360 nan 0.000 0.467 118 D N -0.300 120.152 120.400 0.087 0.000 2.414 118 D HA -0.004 4.635 4.640 -0.002 0.000 0.237 118 D C 0.700 177.133 176.300 0.222 0.000 0.975 118 D CA 0.539 54.615 54.000 0.127 0.000 0.917 118 D CB -0.465 40.369 40.800 0.056 0.000 1.061 118 D HN 0.131 nan 8.370 nan 0.000 0.480 119 V N 0.863 120.894 119.914 0.194 0.000 2.872 119 V HA 0.072 4.192 4.120 -0.002 0.000 0.307 119 V C -0.240 176.077 176.094 0.371 0.000 1.072 119 V CA -0.030 62.396 62.300 0.210 0.000 1.148 119 V CB 0.114 32.020 31.823 0.139 0.000 0.954 119 V HN 0.096 nan 8.190 nan 0.000 0.490 120 H N 3.911 123.027 119.070 0.077 0.000 2.661 120 H HA 0.530 5.085 4.556 -0.002 0.000 0.290 120 H C 0.060 175.412 175.328 0.041 0.000 1.082 120 H CA -0.912 55.181 56.048 0.076 0.000 1.234 120 H CB 0.706 30.507 29.762 0.065 0.000 1.387 120 H HN 0.705 nan 8.280 nan 0.000 0.476 121 L N 4.630 125.898 121.223 0.075 0.000 2.573 121 L HA -0.051 4.288 4.340 -0.002 0.000 0.290 121 L C -0.662 176.222 176.870 0.023 0.000 1.247 121 L CA -0.852 53.979 54.840 -0.015 0.000 0.876 121 L CB 0.514 42.428 42.059 -0.242 0.000 1.123 121 L HN 0.522 nan 8.230 nan 0.000 0.505 122 P HA -0.041 nan 4.420 nan 0.000 0.222 122 P C -0.159 177.098 177.300 -0.071 0.000 1.153 122 P CA 1.113 64.258 63.100 0.075 0.000 0.798 122 P CB 0.219 32.055 31.700 0.227 0.000 0.796 123 F N 0.462 120.359 119.950 -0.088 0.000 2.430 123 F HA 0.318 4.844 4.527 -0.002 0.000 0.362 123 F C -1.380 174.375 175.800 -0.075 0.000 1.103 123 F CA -2.333 55.622 58.000 -0.074 0.000 1.045 123 F CB 1.588 40.548 39.000 -0.067 0.000 1.276 123 F HN -0.176 nan 8.300 nan 0.000 0.444 124 P HA -0.180 nan 4.420 nan 0.000 0.221 124 P C -0.130 177.260 177.300 0.150 0.000 1.141 124 P CA 1.317 64.462 63.100 0.075 0.000 0.794 124 P CB 0.205 31.929 31.700 0.039 0.000 0.764 125 K N -0.286 120.202 120.400 0.147 0.000 2.601 125 K HA 0.347 4.666 4.320 -0.002 0.000 0.249 125 K C -1.223 175.455 176.600 0.130 0.000 0.966 125 K CA -0.815 55.561 56.287 0.149 0.000 0.827 125 K CB 2.833 35.398 32.500 0.109 0.000 1.178 125 K HN -0.292 nan 8.250 nan 0.000 0.437 126 V N 3.709 123.697 119.914 0.124 0.000 2.465 126 V HA 0.132 4.251 4.120 -0.002 0.000 0.279 126 V C 0.892 177.026 176.094 0.067 0.000 1.045 126 V CA -0.161 62.190 62.300 0.085 0.000 0.938 126 V CB 1.364 33.244 31.823 0.094 0.000 0.986 126 V HN 0.655 nan 8.190 nan 0.000 0.467 127 D N 3.427 123.849 120.400 0.036 0.000 2.201 127 D HA 0.195 4.834 4.640 -0.002 0.000 0.209 127 D C 0.410 176.708 176.300 -0.003 0.000 0.961 127 D CA 1.163 55.170 54.000 0.011 0.000 0.861 127 D CB 0.826 41.620 40.800 -0.011 0.000 0.997 127 D HN 0.372 nan 8.370 nan 0.000 0.486 128 I N 1.104 121.672 120.570 -0.004 0.000 2.509 128 I HA 0.353 4.522 4.170 -0.002 0.000 0.293 128 I C -0.695 175.498 176.117 0.125 0.000 1.020 128 I CA -0.829 60.485 61.300 0.024 0.000 1.088 128 I CB 3.211 41.119 38.000 -0.153 0.000 1.267 128 I HN -0.197 nan 8.210 nan 0.000 0.430 129 I N 7.637 128.330 120.570 0.205 0.000 2.418 129 I HA 0.505 4.674 4.170 -0.002 0.000 0.287 129 I C -0.872 175.482 176.117 0.395 0.000 1.008 129 I CA -0.599 60.845 61.300 0.240 0.000 1.104 129 I CB 1.096 39.193 38.000 0.161 0.000 1.264 129 I HN 0.511 nan 8.210 nan 0.000 0.438 130 I N 3.941 124.750 120.570 0.398 0.000 2.530 130 I HA 0.757 4.926 4.170 -0.002 0.000 0.297 130 I C -0.754 175.613 176.117 0.418 0.000 1.011 130 I CA -0.397 61.208 61.300 0.509 0.000 1.107 130 I CB 2.017 40.292 38.000 0.458 0.000 1.285 130 I HN 0.523 nan 8.210 nan 0.000 0.436 131 S N 3.302 119.322 115.700 0.534 0.000 2.563 131 S HA 0.175 4.644 4.470 -0.002 0.000 0.279 131 S C -1.072 173.835 174.600 0.511 0.000 1.155 131 S CA -0.602 57.871 58.200 0.456 0.000 0.928 131 S CB 1.609 65.096 63.200 0.479 0.000 1.107 131 S HN 0.833 nan 8.310 nan 0.000 0.462 132 E N 5.294 125.651 120.200 0.262 0.000 2.026 132 E HA 0.113 4.462 4.350 -0.002 0.000 0.253 132 E C 0.645 177.421 176.600 0.293 0.000 1.056 132 E CA -0.549 56.004 56.400 0.255 0.000 0.927 132 E CB 0.025 29.783 29.700 0.096 0.000 1.172 132 E HN 0.857 nan 8.360 nan 0.000 0.445 133 W N 3.446 124.894 121.300 0.246 0.000 3.003 133 W HA 0.145 4.804 4.660 -0.002 0.000 0.257 133 W C -0.139 176.448 176.519 0.115 0.000 1.308 133 W CA -0.507 56.928 57.345 0.149 0.000 1.529 133 W CB -0.477 29.033 29.460 0.084 0.000 1.115 133 W HN 0.193 nan 8.180 nan 0.000 0.659 134 M N 2.176 121.548 119.600 -0.380 0.000 2.228 134 M HA 0.401 4.880 4.480 -0.002 0.000 0.351 134 M C 0.813 177.090 176.300 -0.039 0.000 1.233 134 M CA 0.751 55.712 55.300 -0.565 0.000 1.129 134 M CB 0.867 32.805 32.600 -1.103 0.000 1.604 134 M HN 0.002 nan 8.290 nan 0.000 0.457 135 G N 0.897 109.604 108.800 -0.154 0.000 2.705 135 G HA2 0.418 4.377 3.960 -0.002 0.000 0.299 135 G HA3 0.418 4.377 3.960 -0.002 0.000 0.299 135 G C -0.109 174.855 174.900 0.107 0.000 1.315 135 G CA -0.529 44.626 45.100 0.091 0.000 1.045 135 G HN 0.728 nan 8.290 nan 0.000 0.517 136 Y N -0.564 120.047 120.300 0.518 0.000 2.081 136 Y HA -0.107 4.442 4.550 -0.002 0.000 0.280 136 Y C 1.727 177.935 175.900 0.514 0.000 1.163 136 Y CA 1.850 60.301 58.100 0.586 0.000 1.135 136 Y CB -0.206 38.606 38.460 0.588 0.000 0.970 136 Y HN 0.330 nan 8.280 nan 0.000 0.498 137 F N 0.502 120.714 119.950 0.436 0.000 2.899 137 F HA 0.311 4.837 4.527 -0.002 0.000 0.308 137 F C 0.904 176.748 175.800 0.073 0.000 1.221 137 F CA -0.648 57.545 58.000 0.322 0.000 1.265 137 F CB -0.179 39.029 39.000 0.347 0.000 1.253 137 F HN 0.076 nan 8.300 nan 0.000 0.534 138 L N -0.088 120.823 121.223 -0.520 0.000 3.419 138 L HA -0.416 3.923 4.340 -0.002 0.000 0.211 138 L C 0.635 177.266 176.870 -0.398 0.000 4.425 138 L CA 2.687 56.870 54.840 -1.095 0.000 0.584 138 L CB -1.157 40.365 42.059 -0.895 0.000 3.534 138 L HN 0.366 nan 8.230 nan 0.000 0.751 139 L N -1.407 119.761 121.223 -0.092 0.000 2.558 139 L HA 0.034 4.373 4.340 -0.002 0.000 0.225 139 L C 1.874 178.890 176.870 0.242 0.000 1.128 139 L CA 0.660 55.556 54.840 0.094 0.000 0.868 139 L CB -0.476 41.673 42.059 0.151 0.000 1.006 139 L HN 0.606 nan 8.230 nan 0.000 0.454 140 Y N 1.900 122.343 120.300 0.239 0.000 2.479 140 Y HA -0.215 4.334 4.550 -0.001 0.000 0.198 140 Y C 1.197 177.236 175.900 0.231 0.000 0.904 140 Y CA 1.067 59.333 58.100 0.277 0.000 0.895 140 Y CB 0.134 38.815 38.460 0.369 0.000 0.980 140 Y HN 0.017 nan 8.280 nan 0.000 0.554 141 E N 1.826 121.616 120.200 -0.684 0.000 2.261 141 E HA 0.085 4.434 4.350 -0.002 0.000 0.308 141 E C -0.473 176.079 176.600 -0.080 0.000 1.400 141 E CA -0.194 55.961 56.400 -0.410 0.000 1.542 141 E CB -0.177 29.242 29.700 -0.468 0.000 1.369 141 E HN 0.316 nan 8.360 nan 0.000 0.493 142 S N 0.145 115.851 115.700 0.010 0.000 2.617 142 S HA 0.226 4.695 4.470 -0.002 0.000 0.269 142 S C 0.728 175.406 174.600 0.131 0.000 1.292 142 S CA -0.577 57.688 58.200 0.109 0.000 1.010 142 S CB 1.086 64.384 63.200 0.163 0.000 0.944 142 S HN 0.334 nan 8.310 nan 0.000 0.536 143 M N 2.086 121.818 119.600 0.219 0.000 2.655 143 M HA 0.188 4.668 4.480 -0.002 0.000 0.311 143 M C 1.184 177.574 176.300 0.149 0.000 1.229 143 M CA -0.243 55.163 55.300 0.178 0.000 0.972 143 M CB -0.127 32.588 32.600 0.191 0.000 1.366 143 M HN 0.890 nan 8.290 nan 0.000 0.500 144 M N 1.970 121.657 119.600 0.145 0.000 2.082 144 M HA -0.258 4.221 4.480 -0.002 0.000 0.258 144 M C 1.241 177.418 176.300 -0.204 0.000 1.071 144 M CA 2.904 58.086 55.300 -0.197 0.000 1.103 144 M CB -0.396 32.078 32.600 -0.212 0.000 1.307 144 M HN 0.451 nan 8.290 nan 0.000 0.409 145 D N -1.272 119.067 120.400 -0.102 0.000 2.192 145 D HA -0.261 4.378 4.640 -0.002 0.000 0.189 145 D C 1.569 177.852 176.300 -0.028 0.000 1.007 145 D CA 2.722 56.681 54.000 -0.068 0.000 0.859 145 D CB -1.316 39.462 40.800 -0.036 0.000 0.936 145 D HN 0.498 nan 8.370 nan 0.000 0.447 146 T N -0.371 114.186 114.554 0.005 0.000 2.821 146 T HA -0.066 4.283 4.350 -0.002 0.000 0.267 146 T C 2.173 176.917 174.700 0.073 0.000 1.046 146 T CA 0.843 62.982 62.100 0.065 0.000 1.139 146 T CB -0.408 68.504 68.868 0.074 0.000 0.871 146 T HN 0.056 nan 8.240 nan 0.000 0.454 147 V N 1.659 121.560 119.914 -0.022 0.000 2.343 147 V HA -0.109 4.010 4.120 -0.002 0.000 0.247 147 V C 2.469 178.500 176.094 -0.104 0.000 1.051 147 V CA 1.433 63.686 62.300 -0.077 0.000 1.036 147 V CB -0.649 31.004 31.823 -0.283 0.000 0.654 147 V HN 0.458 nan 8.190 nan 0.000 0.451 148 L N -1.416 119.718 121.223 -0.149 0.000 2.056 148 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 148 L C 2.485 179.290 176.870 -0.108 0.000 1.078 148 L CA 1.909 56.663 54.840 -0.142 0.000 0.749 148 L CB -0.801 41.166 42.059 -0.154 0.000 0.901 148 L HN 0.384 nan 8.230 nan 0.000 0.433 149 Y N 1.061 121.262 120.300 -0.164 0.000 2.151 149 Y HA -0.338 4.211 4.550 -0.002 0.000 0.284 149 Y C 2.486 178.267 175.900 -0.198 0.000 1.166 149 Y CA 1.412 59.373 58.100 -0.230 0.000 1.163 149 Y CB -0.279 38.062 38.460 -0.198 0.000 0.974 149 Y HN 0.115 nan 8.280 nan 0.000 0.511 150 A N 1.067 123.826 122.820 -0.102 0.000 1.873 150 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 150 A C 2.296 179.839 177.584 -0.068 0.000 1.186 150 A CA 1.956 53.983 52.037 -0.017 0.000 0.616 150 A CB -0.794 18.299 19.000 0.156 0.000 0.823 150 A HN 0.649 nan 8.150 nan 0.000 0.442 151 R N -0.491 119.964 120.500 -0.074 0.000 2.096 151 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 151 R C 1.108 177.343 176.300 -0.108 0.000 1.127 151 R CA 1.792 57.852 56.100 -0.066 0.000 0.968 151 R CB -0.645 29.612 30.300 -0.073 0.000 0.861 151 R HN 0.320 nan 8.270 nan 0.000 0.440 152 D N 0.151 120.448 120.400 -0.171 0.000 2.183 152 D HA -0.107 4.532 4.640 -0.002 0.000 0.203 152 D C 1.514 177.748 176.300 -0.110 0.000 0.969 152 D CA 1.225 55.142 54.000 -0.139 0.000 0.842 152 D CB -0.084 40.626 40.800 -0.150 0.000 0.957 152 D HN 0.572 nan 8.370 nan 0.000 0.484 153 H N -2.248 116.480 119.070 -0.571 0.000 2.654 153 H HA 0.109 4.664 4.556 -0.001 0.000 0.264 153 H C 0.690 175.559 175.328 -0.765 0.000 0.954 153 H CA 0.273 55.855 56.048 -0.777 0.000 1.199 153 H CB 0.857 29.842 29.762 -1.295 0.000 1.446 153 H HN 0.184 nan 8.280 nan 0.000 0.516 154 Y N -0.497 119.785 120.300 -0.031 0.000 2.540 154 Y HA 0.138 4.687 4.550 -0.001 0.000 0.257 154 Y C -0.098 175.798 175.900 -0.007 0.000 1.090 154 Y CA -0.513 57.580 58.100 -0.011 0.000 1.242 154 Y CB 1.104 39.573 38.460 0.014 0.000 1.325 154 Y HN -0.038 nan 8.280 nan 0.000 0.544 155 L N 1.650 122.926 121.223 0.089 0.000 2.326 155 L HA 0.350 4.689 4.340 -0.002 0.000 0.278 155 L C 0.512 177.399 176.870 0.028 0.000 1.092 155 L CA -0.842 54.034 54.840 0.060 0.000 0.810 155 L CB 1.157 43.232 42.059 0.026 0.000 1.153 155 L HN 0.073 nan 8.230 nan 0.000 0.439 156 V N 3.258 123.189 119.914 0.030 0.000 2.106 156 V HA 0.075 4.194 4.120 -0.002 0.000 0.235 156 V C 1.163 177.255 176.094 -0.004 0.000 1.454 156 V CA 0.652 62.960 62.300 0.013 0.000 1.458 156 V CB -1.567 30.266 31.823 0.017 0.000 1.506 156 V HN 1.088 nan 8.190 nan 0.000 0.498 157 E N 3.448 123.640 120.200 -0.013 0.000 4.001 157 E HA -0.363 3.986 4.350 -0.002 0.000 0.234 157 E C 1.447 178.032 176.600 -0.026 0.000 1.285 157 E CA 2.551 58.938 56.400 -0.022 0.000 2.099 157 E CB -1.433 28.256 29.700 -0.018 0.000 1.843 157 E HN 0.912 nan 8.360 nan 0.000 0.275 158 G N 1.425 110.211 108.800 -0.024 0.000 3.379 158 G HA2 0.443 4.402 3.960 -0.002 0.000 0.253 158 G HA3 0.443 4.402 3.960 -0.002 0.000 0.253 158 G C 0.382 175.261 174.900 -0.036 0.000 1.262 158 G CA 0.445 45.526 45.100 -0.030 0.000 0.959 158 G HN 0.493 nan 8.290 nan 0.000 0.524 159 G N -0.118 108.664 108.800 -0.031 0.000 2.594 159 G HA2 0.414 4.373 3.960 -0.002 0.000 0.243 159 G HA3 0.414 4.373 3.960 -0.002 0.000 0.243 159 G C -0.034 174.832 174.900 -0.058 0.000 1.229 159 G CA -0.583 44.498 45.100 -0.032 0.000 0.843 159 G HN 0.289 nan 8.290 nan 0.000 0.578 160 L N 0.983 122.164 121.223 -0.070 0.000 2.305 160 L HA 0.406 4.745 4.340 -0.002 0.000 0.281 160 L C 0.091 176.885 176.870 -0.127 0.000 1.085 160 L CA -0.323 54.421 54.840 -0.161 0.000 0.813 160 L CB 1.144 43.078 42.059 -0.208 0.000 1.157 160 L HN 0.279 nan 8.230 nan 0.000 0.436 161 I N 3.032 123.467 120.570 -0.224 0.000 2.378 161 I HA 0.321 4.490 4.170 -0.002 0.000 0.291 161 I C -0.938 175.105 176.117 -0.123 0.000 0.992 161 I CA -0.268 60.989 61.300 -0.070 0.000 1.154 161 I CB 1.445 39.406 38.000 -0.066 0.000 1.315 161 I HN 0.362 nan 8.210 nan 0.000 0.448 162 F N 7.652 127.745 119.950 0.238 0.000 2.382 162 F HA 0.412 4.938 4.527 -0.001 0.000 0.361 162 F C -2.082 173.944 175.800 0.377 0.000 1.109 162 F CA -2.132 56.075 58.000 0.344 0.000 1.031 162 F CB 1.390 40.725 39.000 0.557 0.000 1.234 162 F HN 0.225 nan 8.300 nan 0.000 0.445 163 P HA 0.149 nan 4.420 nan 0.000 0.276 163 P C -0.472 176.797 177.300 -0.052 0.000 1.252 163 P CA -0.258 62.632 63.100 -0.349 0.000 0.802 163 P CB 1.816 32.939 31.700 -0.962 0.000 1.035 164 D N -0.727 119.590 120.400 -0.137 0.000 2.449 164 D HA 0.106 4.745 4.640 -0.002 0.000 0.210 164 D C -0.012 176.261 176.300 -0.046 0.000 1.094 164 D CA 0.581 54.530 54.000 -0.085 0.000 0.846 164 D CB 0.250 40.969 40.800 -0.135 0.000 1.003 164 D HN 0.278 nan 8.370 nan 0.000 0.504 165 K N -0.156 120.211 120.400 -0.056 0.000 2.371 165 K HA 0.631 4.951 4.320 -0.002 0.000 0.251 165 K C -0.943 175.651 176.600 -0.011 0.000 0.934 165 K CA -0.747 55.528 56.287 -0.021 0.000 0.798 165 K CB 2.676 35.148 32.500 -0.048 0.000 1.204 165 K HN 0.272 nan 8.250 nan 0.000 0.427 166 C N -0.670 118.662 119.300 0.053 0.000 3.171 166 C HA 0.895 5.354 4.460 -0.002 0.000 0.308 166 C C -0.943 174.038 174.990 -0.014 0.000 1.334 166 C CA -1.022 58.022 59.018 0.042 0.000 1.473 166 C CB 1.096 28.927 27.740 0.153 0.000 1.866 166 C HN 0.848 nan 8.230 nan 0.000 0.465 167 S N 0.427 116.106 115.700 -0.036 0.000 2.562 167 S HA 0.699 5.168 4.470 -0.002 0.000 0.274 167 S C -1.231 173.296 174.600 -0.123 0.000 1.160 167 S CA -0.541 57.559 58.200 -0.165 0.000 0.933 167 S CB 0.563 63.672 63.200 -0.153 0.000 1.100 167 S HN 0.856 nan 8.310 nan 0.000 0.468 168 I N 4.033 124.401 120.570 -0.336 0.000 2.396 168 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 168 I C 0.415 176.234 176.117 -0.497 0.000 0.999 168 I CA -0.428 60.678 61.300 -0.323 0.000 1.310 168 I CB 0.820 38.556 38.000 -0.439 0.000 1.404 168 I HN 0.653 nan 8.210 nan 0.000 0.496 169 H N 5.555 124.225 119.070 -0.666 0.000 2.907 169 H HA 0.737 5.292 4.556 -0.002 0.000 0.361 169 H C -1.116 173.617 175.328 -0.992 0.000 1.194 169 H CA -0.824 54.667 56.048 -0.928 0.000 1.152 169 H CB 2.556 31.451 29.762 -1.445 0.000 1.867 169 H HN 0.318 nan 8.280 nan 0.000 0.561 170 L N -0.946 119.873 121.223 -0.673 0.000 2.600 170 L HA 0.960 5.299 4.340 -0.002 0.000 0.257 170 L C -1.089 175.706 176.870 -0.125 0.000 1.048 170 L CA -1.043 53.571 54.840 -0.377 0.000 0.869 170 L CB 1.377 43.239 42.059 -0.328 0.000 1.482 170 L HN 0.822 nan 8.230 nan 0.000 0.408 171 A N -1.019 121.842 122.820 0.068 0.000 2.567 171 A HA 0.779 5.098 4.320 -0.002 0.000 0.291 171 A C -0.446 177.190 177.584 0.088 0.000 1.048 171 A CA -0.254 51.864 52.037 0.135 0.000 0.661 171 A CB 0.455 19.626 19.000 0.286 0.000 1.288 171 A HN 1.539 nan 8.150 nan 0.000 0.424 172 G N -0.312 108.539 108.800 0.086 0.000 2.406 172 G HA2 0.516 4.475 3.960 -0.002 0.000 0.251 172 G HA3 0.516 4.475 3.960 -0.002 0.000 0.251 172 G C -0.430 174.481 174.900 0.018 0.000 1.271 172 G CA -0.091 45.028 45.100 0.031 0.000 0.859 172 G HN 0.983 nan 8.290 nan 0.000 0.540 173 L N 1.264 122.466 121.223 -0.035 0.000 2.346 173 L HA 0.500 4.839 4.340 -0.002 0.000 0.274 173 L C -0.485 176.378 176.870 -0.010 0.000 1.007 173 L CA -0.927 53.903 54.840 -0.017 0.000 0.818 173 L CB 2.162 44.206 42.059 -0.023 0.000 1.284 173 L HN 0.377 nan 8.230 nan 0.000 0.424 174 E N 3.075 123.281 120.200 0.010 0.000 2.081 174 E HA 0.143 4.493 4.350 -0.002 0.000 0.276 174 E C -1.182 175.445 176.600 0.044 0.000 0.950 174 E CA 0.025 56.437 56.400 0.020 0.000 0.776 174 E CB 1.354 31.066 29.700 0.019 0.000 1.094 174 E HN 0.560 nan 8.360 nan 0.000 0.402 175 D N 1.922 122.362 120.400 0.067 0.000 2.562 175 D HA 0.003 4.642 4.640 -0.002 0.000 0.246 175 D C 1.374 177.733 176.300 0.098 0.000 1.347 175 D CA 0.637 54.711 54.000 0.123 0.000 0.800 175 D CB 0.429 41.374 40.800 0.241 0.000 1.111 175 D HN 0.373 nan 8.370 nan 0.000 0.508 176 S N -0.045 115.681 115.700 0.042 0.000 2.393 176 S HA -0.387 4.082 4.470 -0.002 0.000 0.235 176 S C 1.972 176.588 174.600 0.027 0.000 1.061 176 S CA 1.681 59.889 58.200 0.014 0.000 1.129 176 S CB -0.424 62.783 63.200 0.011 0.000 1.011 176 S HN 0.212 nan 8.310 nan 0.000 0.436 177 Q N 0.344 120.177 119.800 0.055 0.000 2.045 177 Q HA -0.142 4.197 4.340 -0.002 0.000 0.206 177 Q C 1.989 178.060 176.000 0.118 0.000 0.991 177 Q CA 2.357 58.202 55.803 0.070 0.000 0.851 177 Q CB -0.796 27.986 28.738 0.073 0.000 0.911 177 Q HN 0.844 nan 8.270 nan 0.000 0.418 178 Y N 0.084 120.396 120.300 0.019 0.000 2.220 178 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 178 Y C 2.226 178.151 175.900 0.042 0.000 1.129 178 Y CA 1.510 59.633 58.100 0.038 0.000 1.161 178 Y CB 0.067 38.566 38.460 0.066 0.000 0.997 178 Y HN 0.042 nan 8.280 nan 0.000 0.522 179 K N 0.243 120.608 120.400 -0.057 0.000 2.032 179 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 179 K C 1.454 177.925 176.600 -0.215 0.000 1.048 179 K CA 2.228 58.351 56.287 -0.273 0.000 0.927 179 K CB -0.281 31.971 32.500 -0.413 0.000 0.712 179 K HN 0.309 nan 8.250 nan 0.000 0.441 180 D N 0.396 120.724 120.400 -0.121 0.000 2.097 180 D HA -0.191 4.448 4.640 -0.002 0.000 0.195 180 D C 1.865 178.123 176.300 -0.070 0.000 0.989 180 D CA 1.750 55.705 54.000 -0.075 0.000 0.827 180 D CB -0.020 40.758 40.800 -0.037 0.000 0.966 180 D HN 0.521 nan 8.370 nan 0.000 0.456 181 E N 0.692 120.844 120.200 -0.080 0.000 2.150 181 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 181 E C 1.688 178.209 176.600 -0.132 0.000 0.985 181 E CA 0.789 57.140 56.400 -0.082 0.000 0.814 181 E CB -0.158 29.513 29.700 -0.048 0.000 0.752 181 E HN 0.143 nan 8.360 nan 0.000 0.466 182 K N 0.758 121.016 120.400 -0.237 0.000 2.063 182 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 182 K C 2.233 178.876 176.600 0.071 0.000 1.048 182 K CA 1.510 57.697 56.287 -0.167 0.000 0.928 182 K CB -0.141 32.222 32.500 -0.228 0.000 0.713 182 K HN 0.221 nan 8.250 nan 0.000 0.442 183 L N 0.813 122.081 121.223 0.076 0.000 2.179 183 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 183 L C 1.907 178.885 176.870 0.181 0.000 1.096 183 L CA 0.664 55.630 54.840 0.210 0.000 0.779 183 L CB -0.357 41.751 42.059 0.081 0.000 0.922 183 L HN 0.227 nan 8.230 nan 0.000 0.443 184 N N -0.585 118.144 118.700 0.049 0.000 2.457 184 N HA -0.176 4.563 4.740 -0.002 0.000 0.180 184 N C 1.745 177.219 175.510 -0.061 0.000 1.050 184 N CA 0.698 53.754 53.050 0.009 0.000 0.906 184 N CB 0.051 38.527 38.487 -0.018 0.000 0.968 184 N HN 0.284 nan 8.380 nan 0.000 0.445 185 Y N 0.466 120.598 120.300 -0.280 0.000 2.165 185 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 185 Y C 1.381 176.970 175.900 -0.519 0.000 1.155 185 Y CA 1.631 59.412 58.100 -0.533 0.000 1.164 185 Y CB -0.625 37.285 38.460 -0.918 0.000 0.978 185 Y HN 0.055 nan 8.280 nan 0.000 0.513 186 W N 0.324 121.584 121.300 -0.068 0.000 2.825 186 W HA -0.076 4.583 4.660 -0.002 0.000 0.243 186 W C 2.090 178.579 176.519 -0.050 0.000 1.293 186 W CA 0.337 57.634 57.345 -0.080 0.000 1.403 186 W CB -0.112 29.423 29.460 0.125 0.000 1.134 186 W HN 0.076 nan 8.180 nan 0.000 0.666 187 Q N -0.046 119.793 119.800 0.064 0.000 2.172 187 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 187 Q C -0.189 175.803 176.000 -0.015 0.000 0.964 187 Q CA 1.294 57.127 55.803 0.051 0.000 0.855 187 Q CB -0.048 28.697 28.738 0.011 0.000 0.918 187 Q HN 0.287 nan 8.270 nan 0.000 0.444 188 D N -0.564 119.736 120.400 -0.168 0.000 2.386 188 D HA 0.238 4.877 4.640 -0.002 0.000 0.247 188 D C -1.505 174.552 176.300 -0.404 0.000 1.336 188 D CA -0.219 53.666 54.000 -0.191 0.000 0.976 188 D CB 1.343 42.031 40.800 -0.187 0.000 1.257 188 D HN -0.298 nan 8.370 nan 0.000 0.570 189 V N 5.752 125.469 119.914 -0.328 0.000 2.318 189 V HA 0.195 4.314 4.120 -0.002 0.000 0.271 189 V C -0.337 175.644 176.094 -0.189 0.000 1.030 189 V CA -0.425 61.546 62.300 -0.548 0.000 0.844 189 V CB -0.106 31.228 31.823 -0.815 0.000 1.015 189 V HN 0.731 nan 8.190 nan 0.000 0.460 190 Y N 4.157 124.347 120.300 -0.182 0.000 3.108 190 Y HA -0.242 4.307 4.550 -0.001 0.000 0.208 190 Y C 1.614 177.343 175.900 -0.285 0.000 1.245 190 Y CA 1.330 59.347 58.100 -0.139 0.000 1.171 190 Y CB -1.582 36.863 38.460 -0.024 0.000 1.331 190 Y HN 0.999 nan 8.280 nan 0.000 0.534 191 G N -2.113 106.545 108.800 -0.237 0.000 2.358 191 G HA2 -0.328 3.632 3.960 -0.002 0.000 0.224 191 G HA3 -0.328 3.632 3.960 -0.002 0.000 0.224 191 G C 0.230 174.884 174.900 -0.410 0.000 1.073 191 G CA -0.087 44.784 45.100 -0.383 0.000 0.635 191 G HN 0.402 nan 8.290 nan 0.000 0.509 192 F N 2.307 122.321 119.950 0.108 0.000 2.429 192 F HA 0.469 4.995 4.527 -0.002 0.000 0.348 192 F C 0.776 176.702 175.800 0.210 0.000 1.109 192 F CA -0.189 57.921 58.000 0.184 0.000 1.232 192 F CB 0.761 39.960 39.000 0.331 0.000 1.157 192 F HN 0.050 nan 8.300 nan 0.000 0.564 193 D N 2.341 122.968 120.400 0.379 0.000 2.339 193 D HA -0.007 4.632 4.640 -0.002 0.000 0.256 193 D C -0.429 176.101 176.300 0.384 0.000 1.214 193 D CA 0.206 54.376 54.000 0.283 0.000 0.877 193 D CB 0.253 41.158 40.800 0.174 0.000 1.111 193 D HN 0.386 nan 8.370 nan 0.000 0.478 194 Y N 2.152 122.563 120.300 0.184 0.000 2.636 194 Y HA 0.135 4.684 4.550 -0.002 0.000 0.260 194 Y C 2.151 178.208 175.900 0.262 0.000 1.177 194 Y CA -0.195 58.055 58.100 0.249 0.000 1.209 194 Y CB 0.202 38.859 38.460 0.328 0.000 1.166 194 Y HN 0.370 nan 8.280 nan 0.000 0.531 195 S N 1.186 117.062 115.700 0.293 0.000 2.413 195 S HA -0.198 4.271 4.470 -0.002 0.000 0.237 195 S C -0.587 174.100 174.600 0.145 0.000 1.044 195 S CA 1.857 60.183 58.200 0.209 0.000 1.024 195 S CB -0.979 62.300 63.200 0.132 0.000 0.829 195 S HN 0.446 nan 8.310 nan 0.000 0.475 196 P HA -0.030 nan 4.420 nan 0.000 0.222 196 P C 0.978 178.252 177.300 -0.043 0.000 1.147 196 P CA 0.739 63.841 63.100 0.003 0.000 0.790 196 P CB -0.153 31.518 31.700 -0.049 0.000 0.780 197 F N -0.073 119.756 119.950 -0.202 0.000 2.216 197 F HA -0.171 4.355 4.527 -0.002 0.000 0.300 197 F C 2.349 177.944 175.800 -0.343 0.000 1.085 197 F CA 1.044 58.778 58.000 -0.442 0.000 1.326 197 F CB -0.919 37.456 39.000 -1.043 0.000 1.027 197 F HN -0.278 nan 8.300 nan 0.000 0.497 198 V N 1.250 121.180 119.914 0.026 0.000 2.252 198 V HA -0.287 3.833 4.120 -0.002 0.000 0.249 198 V C -0.352 175.782 176.094 0.066 0.000 1.056 198 V CA 2.308 64.661 62.300 0.089 0.000 1.022 198 V CB -1.910 29.997 31.823 0.140 0.000 0.641 198 V HN 0.190 nan 8.190 nan 0.000 0.445 199 P HA -0.127 nan 4.420 nan 0.000 0.218 199 P C 1.890 179.252 177.300 0.104 0.000 1.149 199 P CA 1.157 64.314 63.100 0.096 0.000 0.817 199 P CB -0.045 31.663 31.700 0.014 0.000 0.785 200 L N -0.469 120.720 121.223 -0.058 0.000 2.027 200 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 200 L C 2.288 179.170 176.870 0.019 0.000 1.074 200 L CA 1.726 56.507 54.840 -0.099 0.000 0.745 200 L CB -1.052 40.793 42.059 -0.357 0.000 0.898 200 L HN -0.227 nan 8.230 nan 0.000 0.433 201 V N -0.351 119.589 119.914 0.043 0.000 2.261 201 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 201 V C 2.502 178.703 176.094 0.179 0.000 1.047 201 V CA 1.916 64.306 62.300 0.150 0.000 1.015 201 V CB -0.646 31.312 31.823 0.226 0.000 0.642 201 V HN 0.417 nan 8.190 nan 0.000 0.446 202 L N -0.417 120.888 121.223 0.137 0.000 2.456 202 L HA -0.232 4.107 4.340 -0.002 0.000 0.225 202 L C 1.665 178.362 176.870 -0.287 0.000 1.142 202 L CA 1.521 56.374 54.840 0.020 0.000 0.796 202 L CB -0.492 41.515 42.059 -0.087 0.000 0.920 202 L HN 0.553 nan 8.230 nan 0.000 0.446 203 H N -2.716 116.422 119.070 0.113 0.000 2.662 203 H HA 0.208 4.763 4.556 -0.002 0.000 0.268 203 H C -0.248 175.164 175.328 0.141 0.000 1.152 203 H CA -0.351 55.719 56.048 0.037 0.000 1.072 203 H CB 0.449 30.092 29.762 -0.198 0.000 1.660 203 H HN -0.005 nan 8.280 nan 0.000 0.584 204 E N 2.690 122.997 120.200 0.179 0.000 2.167 204 E HA 0.222 4.571 4.350 -0.002 0.000 0.284 204 E C -2.498 174.103 176.600 0.002 0.000 1.016 204 E CA -2.773 53.691 56.400 0.107 0.000 0.817 204 E CB 0.855 30.612 29.700 0.094 0.000 1.080 204 E HN 0.098 nan 8.360 nan 0.000 0.397 205 P HA 0.166 nan 4.420 nan 0.000 0.276 205 P C -0.550 176.506 177.300 -0.405 0.000 1.235 205 P CA 0.064 62.868 63.100 -0.492 0.000 0.772 205 P CB 0.431 31.669 31.700 -0.770 0.000 0.871 206 I N 2.370 122.675 120.570 -0.441 0.000 2.353 206 I HA 0.245 4.414 4.170 -0.002 0.000 0.293 206 I C 0.158 176.121 176.117 -0.256 0.000 0.992 206 I CA -1.140 59.989 61.300 -0.284 0.000 1.268 206 I CB 1.426 39.289 38.000 -0.229 0.000 1.387 206 I HN -0.022 nan 8.210 nan 0.000 0.478 207 V N 5.050 124.853 119.914 -0.186 0.000 2.320 207 V HA 0.296 4.415 4.120 -0.002 0.000 0.265 207 V C -0.468 175.602 176.094 -0.039 0.000 1.048 207 V CA 0.067 62.301 62.300 -0.111 0.000 0.865 207 V CB 0.549 32.246 31.823 -0.210 0.000 1.043 207 V HN 0.754 nan 8.190 nan 0.000 0.474 208 D N 2.187 122.579 120.400 -0.012 0.000 2.583 208 D HA 0.428 5.067 4.640 -0.002 0.000 0.248 208 D C -0.506 175.808 176.300 0.024 0.000 1.209 208 D CA -0.332 53.670 54.000 0.003 0.000 0.848 208 D CB 2.283 43.057 40.800 -0.044 0.000 1.431 208 D HN 0.347 nan 8.370 nan 0.000 0.436 209 T N 1.061 115.637 114.554 0.037 0.000 2.749 209 T HA 0.379 4.728 4.350 -0.002 0.000 0.295 209 T C -0.288 174.398 174.700 -0.023 0.000 0.936 209 T CA -0.344 61.777 62.100 0.034 0.000 1.060 209 T CB 0.631 69.562 68.868 0.105 0.000 0.904 209 T HN 0.124 nan 8.240 nan 0.000 0.500 210 V N 3.981 123.863 119.914 -0.053 0.000 2.546 210 V HA 0.231 4.350 4.120 -0.002 0.000 0.284 210 V C 0.564 176.608 176.094 -0.084 0.000 1.050 210 V CA -0.775 61.483 62.300 -0.070 0.000 0.981 210 V CB 1.373 33.148 31.823 -0.079 0.000 0.990 210 V HN 0.789 nan 8.190 nan 0.000 0.474 211 E N 4.418 124.578 120.200 -0.066 0.000 2.366 211 E HA 0.022 4.371 4.350 -0.002 0.000 0.266 211 E C 1.304 177.857 176.600 -0.078 0.000 1.015 211 E CA 0.208 56.571 56.400 -0.062 0.000 0.906 211 E CB 0.475 30.149 29.700 -0.043 0.000 0.979 211 E HN 0.480 nan 8.360 nan 0.000 0.443 212 R N 3.988 124.434 120.500 -0.090 0.000 2.117 212 R HA -0.219 4.120 4.340 -0.002 0.000 0.243 212 R C 0.506 176.790 176.300 -0.026 0.000 1.143 212 R CA 1.731 57.770 56.100 -0.102 0.000 0.968 212 R CB -0.190 30.085 30.300 -0.042 0.000 0.863 212 R HN 0.562 nan 8.270 nan 0.000 0.444 213 N N 0.935 119.631 118.700 -0.006 0.000 2.520 213 N HA -0.100 4.639 4.740 -0.002 0.000 0.185 213 N C 0.747 176.263 175.510 0.010 0.000 1.068 213 N CA 0.922 53.980 53.050 0.013 0.000 0.911 213 N CB -0.317 38.175 38.487 0.009 0.000 0.961 213 N HN 0.321 nan 8.380 nan 0.000 0.446 214 N N -0.712 117.984 118.700 -0.008 0.000 2.422 214 N HA 0.034 4.773 4.740 -0.002 0.000 0.181 214 N C -0.335 175.176 175.510 0.001 0.000 1.080 214 N CA 0.066 53.115 53.050 -0.001 0.000 0.893 214 N CB 0.470 38.954 38.487 -0.006 0.000 0.973 214 N HN -0.076 nan 8.380 nan 0.000 0.456 215 V N 2.811 122.718 119.914 -0.012 0.000 2.446 215 V HA 0.031 4.150 4.120 -0.002 0.000 0.276 215 V C 0.779 176.911 176.094 0.064 0.000 1.030 215 V CA 0.144 62.450 62.300 0.010 0.000 1.033 215 V CB 0.178 31.968 31.823 -0.055 0.000 0.993 215 V HN 0.510 nan 8.190 nan 0.000 0.477 216 N N 2.144 120.885 118.700 0.068 0.000 2.238 216 N HA 0.085 4.824 4.740 -0.002 0.000 0.235 216 N C 0.189 175.756 175.510 0.096 0.000 1.209 216 N CA -0.308 52.789 53.050 0.077 0.000 0.879 216 N CB 1.001 39.521 38.487 0.056 0.000 1.136 216 N HN 0.649 nan 8.380 nan 0.000 0.517 217 T N -1.474 113.151 114.554 0.119 0.000 2.930 217 T HA 0.353 4.702 4.350 -0.002 0.000 0.290 217 T C 0.472 175.268 174.700 0.160 0.000 1.052 217 T CA -0.518 61.665 62.100 0.138 0.000 1.017 217 T CB 1.577 70.536 68.868 0.152 0.000 1.137 217 T HN 0.152 nan 8.240 nan 0.000 0.511 218 T N 0.512 115.155 114.554 0.149 0.000 2.855 218 T HA 0.369 4.718 4.350 -0.002 0.000 0.322 218 T C 0.669 175.483 174.700 0.190 0.000 1.088 218 T CA -0.341 61.851 62.100 0.153 0.000 1.104 218 T CB -0.102 68.841 68.868 0.125 0.000 0.996 218 T HN 1.142 nan 8.240 nan 0.000 0.549 219 S N 0.489 116.318 115.700 0.216 0.000 2.654 219 S HA 0.597 5.066 4.470 -0.002 0.000 0.283 219 S C -0.832 173.857 174.600 0.148 0.000 1.180 219 S CA -0.896 57.445 58.200 0.236 0.000 1.021 219 S CB 1.531 64.964 63.200 0.388 0.000 1.018 219 S HN 0.911 nan 8.310 nan 0.000 0.532 220 D N -0.323 120.116 120.400 0.064 0.000 2.581 220 D HA 0.326 4.965 4.640 -0.002 0.000 0.232 220 D C -1.465 174.760 176.300 -0.125 0.000 1.143 220 D CA -0.593 53.424 54.000 0.029 0.000 0.881 220 D CB 2.216 43.069 40.800 0.088 0.000 1.500 220 D HN 0.662 nan 8.370 nan 0.000 0.458 221 K N 2.969 123.246 120.400 -0.205 0.000 2.234 221 K HA 0.327 4.646 4.320 -0.002 0.000 0.277 221 K C 0.741 177.124 176.600 -0.361 0.000 1.038 221 K CA -0.409 55.548 56.287 -0.550 0.000 0.888 221 K CB 0.940 33.153 32.500 -0.479 0.000 1.091 221 K HN 0.379 nan 8.250 nan 0.000 0.467 222 L N 3.803 124.779 121.223 -0.413 0.000 2.084 222 L HA 0.153 4.492 4.340 -0.002 0.000 0.202 222 L C 0.683 177.341 176.870 -0.353 0.000 1.074 222 L CA 0.515 55.209 54.840 -0.242 0.000 0.757 222 L CB 0.116 42.083 42.059 -0.154 0.000 0.918 222 L HN 0.646 nan 8.230 nan 0.000 0.444 223 I N -1.783 118.435 120.570 -0.586 0.000 3.004 223 I HA 0.300 4.469 4.170 -0.002 0.000 0.305 223 I C -1.474 174.145 176.117 -0.829 0.000 1.312 223 I CA -0.407 60.438 61.300 -0.758 0.000 0.992 223 I CB 2.353 39.644 38.000 -1.182 0.000 1.282 223 I HN -0.049 nan 8.210 nan 0.000 0.449 224 E N 4.184 123.876 120.200 -0.845 0.000 2.266 224 E HA 0.528 4.877 4.350 -0.002 0.000 0.268 224 E C -1.847 174.202 176.600 -0.918 0.000 0.879 224 E CA -0.526 55.445 56.400 -0.714 0.000 0.762 224 E CB 2.251 31.724 29.700 -0.378 0.000 1.199 224 E HN 0.300 nan 8.360 nan 0.000 0.422 225 F N 1.308 121.166 119.950 -0.153 0.000 2.477 225 F HA 0.184 4.710 4.527 -0.002 0.000 0.335 225 F C 0.118 175.856 175.800 -0.104 0.000 1.130 225 F CA -1.002 56.921 58.000 -0.128 0.000 0.948 225 F CB 1.339 40.267 39.000 -0.120 0.000 1.154 225 F HN 0.234 nan 8.300 nan 0.000 0.439 226 D N 4.723 125.158 120.400 0.058 0.000 2.411 226 D HA 0.143 4.782 4.640 -0.002 0.000 0.225 226 D C 1.171 177.463 176.300 -0.013 0.000 1.156 226 D CA 0.001 54.001 54.000 0.001 0.000 0.874 226 D CB 0.905 41.687 40.800 -0.030 0.000 1.034 226 D HN 0.509 nan 8.370 nan 0.000 0.502 227 L N 3.301 124.494 121.223 -0.050 0.000 2.351 227 L HA -0.181 4.158 4.340 -0.002 0.000 0.220 227 L C 1.637 178.437 176.870 -0.118 0.000 1.127 227 L CA 0.817 55.573 54.840 -0.139 0.000 0.786 227 L CB -0.468 41.459 42.059 -0.220 0.000 0.914 227 L HN 0.444 nan 8.230 nan 0.000 0.443 228 N N -0.204 118.444 118.700 -0.087 0.000 2.381 228 N HA -0.107 4.632 4.740 -0.002 0.000 0.182 228 N C 1.728 177.199 175.510 -0.064 0.000 1.025 228 N CA 1.874 54.877 53.050 -0.077 0.000 0.888 228 N CB 0.157 38.602 38.487 -0.070 0.000 0.965 228 N HN 0.518 nan 8.380 nan 0.000 0.438 229 T N -3.558 110.964 114.554 -0.053 0.000 2.958 229 T HA 0.171 4.521 4.350 -0.002 0.000 0.256 229 T C 0.642 175.322 174.700 -0.034 0.000 0.983 229 T CA -0.249 61.826 62.100 -0.040 0.000 0.924 229 T CB -0.090 68.760 68.868 -0.030 0.000 1.136 229 T HN -0.167 nan 8.240 nan 0.000 0.506 230 V N 3.179 123.073 119.914 -0.033 0.000 2.529 230 V HA 0.304 4.423 4.120 -0.002 0.000 0.292 230 V C -0.076 175.983 176.094 -0.059 0.000 1.028 230 V CA -0.155 62.132 62.300 -0.022 0.000 1.074 230 V CB 0.372 32.199 31.823 0.006 0.000 0.958 230 V HN 0.278 nan 8.190 nan 0.000 0.481 231 K N 5.237 125.617 120.400 -0.034 0.000 2.098 231 K HA 0.411 4.730 4.320 -0.002 0.000 0.261 231 K C 1.147 177.715 176.600 -0.054 0.000 0.987 231 K CA -0.383 55.878 56.287 -0.044 0.000 0.916 231 K CB 1.519 34.007 32.500 -0.021 0.000 1.039 231 K HN 0.603 nan 8.250 nan 0.000 0.455 232 I N 0.918 121.452 120.570 -0.060 0.000 2.194 232 I HA -0.390 3.779 4.170 -0.002 0.000 0.246 232 I C 2.053 178.153 176.117 -0.028 0.000 1.093 232 I CA 1.680 62.943 61.300 -0.061 0.000 1.355 232 I CB -0.358 37.614 38.000 -0.046 0.000 1.046 232 I HN 0.598 nan 8.210 nan 0.000 0.413 233 S N 0.346 116.043 115.700 -0.005 0.000 2.420 233 S HA -0.217 4.252 4.470 -0.002 0.000 0.237 233 S C 1.398 176.029 174.600 0.050 0.000 1.023 233 S CA 1.521 59.733 58.200 0.020 0.000 0.991 233 S CB -0.543 62.669 63.200 0.021 0.000 0.792 233 S HN 0.460 nan 8.310 nan 0.000 0.488 234 D N 1.703 122.139 120.400 0.059 0.000 2.317 234 D HA 0.115 4.754 4.640 -0.002 0.000 0.211 234 D C 1.703 178.133 176.300 0.215 0.000 0.966 234 D CA 0.417 54.498 54.000 0.135 0.000 0.876 234 D CB -0.287 40.597 40.800 0.140 0.000 0.927 234 D HN 0.429 nan 8.370 nan 0.000 0.519 235 L N 0.466 121.736 121.223 0.078 0.000 2.362 235 L HA 0.018 4.357 4.340 -0.002 0.000 0.219 235 L C 1.168 178.195 176.870 0.261 0.000 1.134 235 L CA 0.206 55.079 54.840 0.055 0.000 0.807 235 L CB -0.312 41.681 42.059 -0.110 0.000 0.927 235 L HN -0.103 nan 8.230 nan 0.000 0.447 236 A N 1.120 124.049 122.820 0.181 0.000 2.391 236 A HA 0.476 4.795 4.320 -0.002 0.000 0.316 236 A C -0.452 177.242 177.584 0.184 0.000 1.381 236 A CA -0.396 51.711 52.037 0.116 0.000 0.998 236 A CB -0.627 18.407 19.000 0.057 0.000 1.147 236 A HN 0.253 nan 8.150 nan 0.000 0.545 237 F N 0.264 120.287 119.950 0.121 0.000 2.579 237 F HA 0.888 5.414 4.527 -0.002 0.000 0.324 237 F C -0.507 175.346 175.800 0.087 0.000 1.058 237 F CA -1.456 56.610 58.000 0.110 0.000 0.944 237 F CB 1.703 40.788 39.000 0.142 0.000 1.245 237 F HN 0.159 nan 8.300 nan 0.000 0.477 238 K N 1.522 122.059 120.400 0.228 0.000 2.463 238 K HA 0.629 4.948 4.320 -0.002 0.000 0.255 238 K C -1.105 175.632 176.600 0.229 0.000 0.942 238 K CA -0.574 55.791 56.287 0.131 0.000 0.814 238 K CB 1.969 34.510 32.500 0.069 0.000 1.122 238 K HN 0.744 nan 8.250 nan 0.000 0.425 239 S N 2.058 117.914 115.700 0.261 0.000 2.546 239 S HA 0.508 4.977 4.470 -0.002 0.000 0.274 239 S C -1.331 173.392 174.600 0.206 0.000 1.121 239 S CA -0.910 57.428 58.200 0.230 0.000 0.887 239 S CB 0.824 64.182 63.200 0.263 0.000 1.094 239 S HN 0.590 nan 8.310 nan 0.000 0.474 240 N N 1.896 120.672 118.700 0.126 0.000 2.456 240 N HA 0.678 5.417 4.740 -0.002 0.000 0.296 240 N C -1.165 174.419 175.510 0.123 0.000 1.102 240 N CA -0.193 52.887 53.050 0.050 0.000 0.924 240 N CB 1.524 39.995 38.487 -0.025 0.000 1.186 240 N HN 0.577 nan 8.380 nan 0.000 0.492 241 F N -1.051 118.921 119.950 0.037 0.000 2.662 241 F HA 0.613 5.140 4.527 -0.001 0.000 0.312 241 F C -0.890 174.942 175.800 0.054 0.000 1.113 241 F CA -1.128 56.892 58.000 0.033 0.000 0.951 241 F CB 1.674 40.695 39.000 0.034 0.000 1.344 241 F HN 0.179 nan 8.300 nan 0.000 0.462 242 K N 2.438 122.987 120.400 0.248 0.000 2.468 242 K HA 0.738 5.057 4.320 -0.002 0.000 0.252 242 K C -2.306 174.460 176.600 0.277 0.000 0.932 242 K CA -0.725 55.663 56.287 0.170 0.000 0.794 242 K CB 2.181 34.730 32.500 0.082 0.000 1.241 242 K HN 0.918 nan 8.250 nan 0.000 0.428 243 L N 3.114 124.506 121.223 0.281 0.000 2.376 243 L HA 0.401 4.740 4.340 -0.002 0.000 0.275 243 L C -0.688 176.305 176.870 0.205 0.000 0.987 243 L CA -0.906 54.087 54.840 0.254 0.000 0.828 243 L CB 2.230 44.465 42.059 0.294 0.000 1.249 243 L HN 0.672 nan 8.230 nan 0.000 0.409 244 T N 1.972 116.625 114.554 0.165 0.000 2.829 244 T HA 0.527 4.876 4.350 -0.002 0.000 0.282 244 T C 0.301 175.091 174.700 0.149 0.000 0.990 244 T CA -0.428 61.762 62.100 0.149 0.000 1.028 244 T CB 1.722 70.657 68.868 0.111 0.000 0.951 244 T HN 0.642 nan 8.240 nan 0.000 0.460 245 A N 2.992 125.909 122.820 0.162 0.000 2.454 245 A HA 0.240 4.559 4.320 -0.002 0.000 0.260 245 A C 1.260 178.910 177.584 0.111 0.000 1.106 245 A CA -0.192 51.930 52.037 0.142 0.000 0.780 245 A CB 0.172 19.271 19.000 0.165 0.000 1.044 245 A HN 0.930 nan 8.150 nan 0.000 0.498 246 K N 0.943 121.401 120.400 0.097 0.000 2.305 246 K HA -0.004 4.315 4.320 -0.002 0.000 0.199 246 K C 0.714 177.355 176.600 0.068 0.000 1.047 246 K CA 1.078 57.412 56.287 0.079 0.000 0.976 246 K CB 0.063 32.608 32.500 0.076 0.000 0.765 246 K HN 0.882 nan 8.250 nan 0.000 0.474 247 R N -0.508 120.035 120.500 0.071 0.000 2.733 247 R HA 0.179 4.518 4.340 -0.002 0.000 0.272 247 R C -1.232 175.107 176.300 0.065 0.000 1.029 247 R CA -0.907 55.230 56.100 0.061 0.000 0.888 247 R CB 0.606 30.936 30.300 0.051 0.000 1.251 247 R HN -0.208 nan 8.270 nan 0.000 0.464 248 Q N 1.487 121.321 119.800 0.058 0.000 2.325 248 Q HA 0.106 4.445 4.340 -0.002 0.000 0.256 248 Q C -1.256 174.775 176.000 0.052 0.000 1.142 248 Q CA 0.915 56.755 55.803 0.061 0.000 0.902 248 Q CB 0.376 29.146 28.738 0.053 0.000 1.350 248 Q HN 0.439 nan 8.270 nan 0.000 0.449 249 D N 2.402 122.832 120.400 0.051 0.000 2.622 249 D HA 0.287 4.926 4.640 -0.002 0.000 0.255 249 D C -0.675 175.634 176.300 0.015 0.000 1.246 249 D CA -0.574 53.446 54.000 0.033 0.000 0.795 249 D CB 1.235 42.053 40.800 0.030 0.000 1.369 249 D HN 0.423 nan 8.370 nan 0.000 0.425 250 M N 1.391 120.994 119.600 0.005 0.000 2.227 250 M HA 0.294 4.774 4.480 -0.002 0.000 0.349 250 M C 0.018 176.295 176.300 -0.038 0.000 1.443 250 M CA 0.124 55.413 55.300 -0.018 0.000 1.110 250 M CB -0.363 32.233 32.600 -0.006 0.000 1.773 250 M HN 0.255 nan 8.290 nan 0.000 0.463 251 I N 4.232 124.749 120.570 -0.088 0.000 2.312 251 I HA 0.120 4.289 4.170 -0.002 0.000 0.291 251 I C 0.596 176.679 176.117 -0.057 0.000 1.031 251 I CA -0.123 61.131 61.300 -0.075 0.000 1.293 251 I CB 0.432 38.370 38.000 -0.103 0.000 1.403 251 I HN 0.664 nan 8.210 nan 0.000 0.484 252 N N 4.105 122.773 118.700 -0.053 0.000 2.336 252 N HA 0.275 5.014 4.740 -0.002 0.000 0.189 252 N C 0.505 175.938 175.510 -0.128 0.000 1.113 252 N CA -0.095 52.930 53.050 -0.040 0.000 0.858 252 N CB 0.692 39.166 38.487 -0.021 0.000 0.970 252 N HN 0.837 nan 8.380 nan 0.000 0.471 253 G N 0.272 108.785 108.800 -0.480 0.000 2.351 253 G HA2 0.235 4.194 3.960 -0.002 0.000 0.279 253 G HA3 0.235 4.194 3.960 -0.002 0.000 0.279 253 G C -1.809 172.546 174.900 -0.909 0.000 1.297 253 G CA -0.888 43.522 45.100 -1.150 0.000 0.886 253 G HN 0.126 nan 8.290 nan 0.000 0.493 254 I N -1.932 118.243 120.570 -0.659 0.000 2.693 254 I HA 0.865 5.034 4.170 -0.002 0.000 0.303 254 I C -0.432 175.641 176.117 -0.073 0.000 1.025 254 I CA -1.445 59.687 61.300 -0.280 0.000 1.086 254 I CB 2.136 40.006 38.000 -0.216 0.000 1.268 254 I HN 0.561 nan 8.210 nan 0.000 0.440 255 V N 4.370 124.301 119.914 0.029 0.000 2.398 255 V HA 0.650 4.769 4.120 -0.002 0.000 0.286 255 V C 0.157 176.431 176.094 0.299 0.000 1.026 255 V CA 0.284 62.665 62.300 0.135 0.000 0.868 255 V CB 1.713 33.603 31.823 0.112 0.000 0.982 255 V HN 1.064 nan 8.190 nan 0.000 0.443 256 T N 3.694 118.468 114.554 0.367 0.000 2.932 256 T HA 0.881 5.230 4.350 -0.002 0.000 0.289 256 T C -0.834 174.224 174.700 0.597 0.000 1.039 256 T CA -0.518 61.840 62.100 0.430 0.000 1.024 256 T CB 1.851 71.052 68.868 0.555 0.000 1.090 256 T HN 1.268 nan 8.240 nan 0.000 0.496 257 W N 1.118 122.544 121.300 0.210 0.000 2.881 257 W HA 0.706 5.365 4.660 -0.002 0.000 0.380 257 W C -2.491 174.110 176.519 0.137 0.000 1.170 257 W CA -1.858 55.556 57.345 0.114 0.000 1.171 257 W CB 0.506 29.927 29.460 -0.066 0.000 1.464 257 W HN 0.816 nan 8.180 nan 0.000 0.574 258 F N 0.108 120.175 119.950 0.195 0.000 2.613 258 F HA 0.786 5.312 4.527 -0.002 0.000 0.314 258 F C -1.077 174.703 175.800 -0.034 0.000 1.075 258 F CA -1.169 56.820 58.000 -0.019 0.000 0.945 258 F CB 1.740 40.611 39.000 -0.216 0.000 1.310 258 F HN 0.171 nan 8.300 nan 0.000 0.467 259 D N 2.309 122.735 120.400 0.044 0.000 2.342 259 D HA 0.579 5.218 4.640 -0.002 0.000 0.243 259 D C -0.640 175.539 176.300 -0.202 0.000 1.019 259 D CA -0.142 53.773 54.000 -0.142 0.000 0.864 259 D CB 2.432 43.199 40.800 -0.056 0.000 1.315 259 D HN 0.402 nan 8.370 nan 0.000 0.468 260 I N 1.291 121.582 120.570 -0.465 0.000 2.569 260 I HA 0.441 4.610 4.170 -0.002 0.000 0.296 260 I C -0.470 175.451 176.117 -0.327 0.000 1.028 260 I CA -0.835 60.159 61.300 -0.509 0.000 1.082 260 I CB 1.854 39.255 38.000 -0.998 0.000 1.264 260 I HN 0.054 nan 8.210 nan 0.000 0.429 261 V N 5.807 125.582 119.914 -0.231 0.000 2.709 261 V HA 0.469 4.589 4.120 -0.002 0.000 0.308 261 V C -0.576 175.449 176.094 -0.115 0.000 1.062 261 V CA -0.613 61.649 62.300 -0.064 0.000 0.901 261 V CB 2.264 34.068 31.823 -0.032 0.000 1.003 261 V HN 0.404 nan 8.190 nan 0.000 0.425 262 F N 4.659 124.616 119.950 0.012 0.000 2.399 262 F HA 0.589 5.116 4.527 -0.001 0.000 0.328 262 F C -1.817 173.968 175.800 -0.025 0.000 1.084 262 F CA -2.295 55.726 58.000 0.034 0.000 1.053 262 F CB 1.164 40.251 39.000 0.145 0.000 1.209 262 F HN 0.296 nan 8.300 nan 0.000 0.502 263 P HA 0.278 nan 4.420 nan 0.000 0.269 263 P C -1.366 175.977 177.300 0.072 0.000 1.215 263 P CA -0.207 62.849 63.100 -0.073 0.000 0.780 263 P CB 0.718 32.213 31.700 -0.342 0.000 0.898 264 A N 2.403 125.250 122.820 0.046 0.000 2.488 264 A HA 0.673 4.992 4.320 -0.002 0.000 0.298 264 A C -2.729 174.885 177.584 0.050 0.000 1.044 264 A CA -1.410 50.672 52.037 0.075 0.000 0.693 264 A CB 0.384 19.425 19.000 0.068 0.000 1.272 264 A HN 0.342 nan 8.150 nan 0.000 0.402 265 P HA 0.081 nan 4.420 nan 0.000 0.269 265 P C -0.347 176.971 177.300 0.029 0.000 1.217 265 P CA -0.284 62.843 63.100 0.044 0.000 0.783 265 P CB 0.433 32.164 31.700 0.052 0.000 0.898 266 K N 1.197 121.610 120.400 0.021 0.000 2.437 266 K HA 0.104 4.424 4.320 -0.002 0.000 0.277 266 K C 1.065 177.674 176.600 0.016 0.000 1.073 266 K CA 1.057 57.353 56.287 0.015 0.000 1.105 266 K CB -1.051 31.456 32.500 0.012 0.000 0.881 266 K HN 0.792 nan 8.250 nan 0.000 0.475 267 G N 3.357 112.166 108.800 0.014 0.000 2.195 267 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.246 267 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.246 267 G C -0.267 174.642 174.900 0.015 0.000 0.984 267 G CA 0.007 45.114 45.100 0.013 0.000 0.633 267 G HN 0.561 nan 8.290 nan 0.000 0.525 268 K N 0.838 121.250 120.400 0.019 0.000 2.118 268 K HA 0.441 4.760 4.320 -0.002 0.000 0.267 268 K C 0.626 177.240 176.600 0.023 0.000 0.991 268 K CA -0.765 55.534 56.287 0.020 0.000 0.916 268 K CB 0.787 33.301 32.500 0.024 0.000 1.041 268 K HN 0.201 nan 8.250 nan 0.000 0.455 269 R N 2.476 122.988 120.500 0.020 0.000 2.449 269 R HA 0.128 4.467 4.340 -0.002 0.000 0.296 269 R C -2.091 174.232 176.300 0.038 0.000 1.047 269 R CA -1.514 54.601 56.100 0.025 0.000 1.018 269 R CB -0.291 30.021 30.300 0.020 0.000 0.962 269 R HN 0.357 nan 8.270 nan 0.000 0.428 270 P HA 0.024 nan 4.420 nan 0.000 0.271 270 P C -0.141 177.219 177.300 0.099 0.000 1.216 270 P CA -0.256 62.894 63.100 0.083 0.000 0.771 270 P CB 0.503 32.254 31.700 0.086 0.000 0.864 271 V N 3.873 123.855 119.914 0.114 0.000 2.599 271 V HA 0.052 4.171 4.120 -0.002 0.000 0.300 271 V C 0.962 177.223 176.094 0.278 0.000 1.034 271 V CA 0.717 63.077 62.300 0.100 0.000 1.115 271 V CB -0.594 31.168 31.823 -0.102 0.000 0.934 271 V HN 0.751 nan 8.190 nan 0.000 0.485 272 E N 5.261 125.606 120.200 0.242 0.000 2.413 272 E HA 0.771 5.120 4.350 -0.002 0.000 0.277 272 E C -1.302 175.499 176.600 0.336 0.000 0.958 272 E CA -0.895 55.674 56.400 0.281 0.000 0.779 272 E CB 2.570 32.350 29.700 0.134 0.000 1.278 272 E HN 0.468 nan 8.360 nan 0.000 0.456 273 F N -0.895 119.113 119.950 0.096 0.000 2.668 273 F HA 0.737 5.263 4.527 -0.001 0.000 0.309 273 F C -1.270 174.514 175.800 -0.026 0.000 1.117 273 F CA -0.943 57.079 58.000 0.037 0.000 0.951 273 F CB 2.055 41.094 39.000 0.064 0.000 1.323 273 F HN 0.440 nan 8.300 nan 0.000 0.451 274 S N -0.004 115.764 115.700 0.113 0.000 2.503 274 S HA 0.522 4.991 4.470 -0.002 0.000 0.301 274 S C 0.172 174.725 174.600 -0.078 0.000 1.087 274 S CA 0.089 58.251 58.200 -0.064 0.000 1.042 274 S CB 1.401 64.562 63.200 -0.065 0.000 1.043 274 S HN 1.118 nan 8.310 nan 0.000 0.489 275 T N 1.393 115.791 114.554 -0.260 0.000 3.186 275 T HA 0.387 4.736 4.350 -0.002 0.000 0.257 275 T C 0.855 175.324 174.700 -0.384 0.000 1.029 275 T CA -0.096 61.821 62.100 -0.307 0.000 0.916 275 T CB -0.315 68.207 68.868 -0.576 0.000 1.041 275 T HN 0.655 nan 8.240 nan 0.000 0.562 276 G N 2.259 110.634 108.800 -0.707 0.000 2.599 276 G HA2 0.462 4.421 3.960 -0.002 0.000 0.264 276 G HA3 0.462 4.421 3.960 -0.002 0.000 0.264 276 G C -1.368 173.026 174.900 -0.844 0.000 1.200 276 G CA -1.622 42.626 45.100 -1.420 0.000 0.896 276 G HN 0.032 nan 8.290 nan 0.000 0.536 277 P HA -0.125 nan 4.420 nan 0.000 0.221 277 P C 0.945 177.971 177.300 -0.456 0.000 1.145 277 P CA 1.136 63.895 63.100 -0.568 0.000 0.795 277 P CB 0.104 31.445 31.700 -0.597 0.000 0.775 278 H N -1.272 117.565 119.070 -0.388 0.000 2.539 278 H HA 0.410 4.965 4.556 -0.002 0.000 0.267 278 H C 1.015 176.232 175.328 -0.185 0.000 0.982 278 H CA 0.059 55.964 56.048 -0.238 0.000 1.146 278 H CB -0.037 29.593 29.762 -0.220 0.000 1.382 278 H HN 0.113 nan 8.280 nan 0.000 0.577 279 A N 1.694 124.433 122.820 -0.134 0.000 2.288 279 A HA 0.574 4.893 4.320 -0.002 0.000 0.328 279 A C -1.913 175.636 177.584 -0.057 0.000 1.123 279 A CA -1.456 50.530 52.037 -0.084 0.000 0.861 279 A CB 0.712 19.648 19.000 -0.108 0.000 1.272 279 A HN -0.018 nan 8.150 nan 0.000 0.490 280 P HA 0.180 nan 4.420 nan 0.000 0.274 280 P C -0.681 176.634 177.300 0.025 0.000 1.260 280 P CA -0.203 62.906 63.100 0.015 0.000 0.793 280 P CB 0.093 31.810 31.700 0.028 0.000 1.048 281 Y N 0.213 120.496 120.300 -0.029 0.000 2.702 281 Y HA 0.229 4.779 4.550 -0.002 0.000 0.336 281 Y C 0.498 176.398 175.900 -0.001 0.000 1.235 281 Y CA 1.088 59.176 58.100 -0.019 0.000 1.492 281 Y CB 0.197 38.646 38.460 -0.018 0.000 1.308 281 Y HN 0.344 nan 8.280 nan 0.000 0.589 282 T N 5.230 119.168 114.554 -1.027 0.000 2.909 282 T HA 0.170 4.520 4.350 -0.002 0.000 0.299 282 T C 0.710 174.729 174.700 -1.136 0.000 1.073 282 T CA -0.295 61.316 62.100 -0.814 0.000 0.999 282 T CB 0.411 69.144 68.868 -0.224 0.000 1.098 282 T HN 0.869 nan 8.240 nan 0.000 0.477 283 H N 2.390 121.053 119.070 -0.679 0.000 2.518 283 H HA -0.058 4.497 4.556 -0.001 0.000 0.292 283 H C 0.975 176.161 175.328 -0.237 0.000 1.068 283 H CA 0.843 56.663 56.048 -0.380 0.000 1.275 283 H CB -0.011 29.528 29.762 -0.373 0.000 1.375 283 H HN 0.659 nan 8.280 nan 0.000 0.563 284 W N 2.264 123.274 121.300 -0.483 0.000 2.800 284 W HA 0.060 4.719 4.660 -0.001 0.000 0.249 284 W C 0.900 177.452 176.519 0.056 0.000 1.294 284 W CA 0.453 57.657 57.345 -0.234 0.000 1.402 284 W CB 0.069 29.400 29.460 -0.216 0.000 1.126 284 W HN 0.229 nan 8.180 nan 0.000 0.652 285 K N -0.421 120.038 120.400 0.097 0.000 2.086 285 K HA -0.316 4.003 4.320 -0.002 0.000 0.169 285 K C -0.073 176.597 176.600 0.118 0.000 1.526 285 K CA 1.474 57.810 56.287 0.082 0.000 0.602 285 K CB -1.233 31.372 32.500 0.175 0.000 0.605 285 K HN -0.058 nan 8.250 nan 0.000 0.921 286 Q N -0.401 119.473 119.800 0.123 0.000 2.458 286 Q HA 0.469 4.808 4.340 -0.002 0.000 0.282 286 Q C -1.403 174.688 176.000 0.151 0.000 1.106 286 Q CA -0.577 55.325 55.803 0.164 0.000 0.814 286 Q CB 2.439 31.236 28.738 0.098 0.000 1.425 286 Q HN 0.443 nan 8.270 nan 0.000 0.437 287 T N 1.243 115.911 114.554 0.190 0.000 2.749 287 T HA 0.607 4.956 4.350 -0.002 0.000 0.287 287 T C -0.177 174.426 174.700 -0.162 0.000 0.970 287 T CA -0.447 61.633 62.100 -0.034 0.000 0.980 287 T CB 0.153 68.983 68.868 -0.064 0.000 0.924 287 T HN 0.320 nan 8.240 nan 0.000 0.456 288 I N 3.210 123.572 120.570 -0.346 0.000 2.385 288 I HA 0.443 4.612 4.170 -0.002 0.000 0.294 288 I C -0.724 175.005 176.117 -0.646 0.000 0.988 288 I CA -0.660 60.423 61.300 -0.363 0.000 1.265 288 I CB 0.892 38.675 38.000 -0.363 0.000 1.388 288 I HN 0.521 nan 8.210 nan 0.000 0.480 289 F N 5.108 124.823 119.950 -0.391 0.000 2.460 289 F HA 0.424 4.950 4.527 -0.001 0.000 0.341 289 F C -0.242 175.370 175.800 -0.312 0.000 1.130 289 F CA -0.552 57.166 58.000 -0.469 0.000 0.962 289 F CB 0.891 39.473 39.000 -0.696 0.000 1.171 289 F HN 0.274 nan 8.300 nan 0.000 0.436 290 Y N 2.946 123.284 120.300 0.063 0.000 2.346 290 Y HA 0.266 4.815 4.550 -0.001 0.000 0.330 290 Y C 0.338 176.358 175.900 0.200 0.000 1.178 290 Y CA -0.628 57.488 58.100 0.027 0.000 1.331 290 Y CB 0.843 39.329 38.460 0.044 0.000 1.253 290 Y HN 0.433 nan 8.280 nan 0.000 0.529 291 F N 3.967 124.077 119.950 0.266 0.000 2.371 291 F HA 0.152 4.678 4.527 -0.001 0.000 0.329 291 F C -1.264 174.645 175.800 0.180 0.000 1.107 291 F CA -2.287 55.834 58.000 0.202 0.000 1.137 291 F CB 0.929 39.896 39.000 -0.055 0.000 1.214 291 F HN 0.441 nan 8.300 nan 0.000 0.536 292 P HA -0.077 nan 4.420 nan 0.000 0.217 292 P C -0.486 176.958 177.300 0.240 0.000 1.151 292 P CA 1.234 64.503 63.100 0.282 0.000 0.828 292 P CB 0.176 32.041 31.700 0.275 0.000 0.788 293 D N 1.049 121.636 120.400 0.312 0.000 2.177 293 D HA 0.120 4.759 4.640 -0.002 0.000 0.247 293 D C -0.219 176.183 176.300 0.171 0.000 1.063 293 D CA -0.086 54.048 54.000 0.223 0.000 0.867 293 D CB 1.035 41.993 40.800 0.264 0.000 1.168 293 D HN 0.018 nan 8.370 nan 0.000 0.445 294 D N 2.346 122.804 120.400 0.096 0.000 2.339 294 D HA 0.163 4.802 4.640 -0.002 0.000 0.241 294 D C 0.282 176.590 176.300 0.014 0.000 1.183 294 D CA -0.209 53.819 54.000 0.046 0.000 0.859 294 D CB 1.250 42.059 40.800 0.015 0.000 1.067 294 D HN 0.184 nan 8.370 nan 0.000 0.484 295 L N 2.120 123.303 121.223 -0.067 0.000 2.313 295 L HA 0.136 4.476 4.340 -0.002 0.000 0.282 295 L C 0.740 177.487 176.870 -0.205 0.000 1.092 295 L CA -0.526 54.170 54.840 -0.240 0.000 0.831 295 L CB 0.411 42.054 42.059 -0.692 0.000 1.159 295 L HN 0.149 nan 8.230 nan 0.000 0.442 296 D N 3.440 123.831 120.400 -0.015 0.000 2.402 296 D HA 0.387 5.026 4.640 -0.002 0.000 0.235 296 D C -0.128 176.267 176.300 0.158 0.000 1.226 296 D CA -0.003 54.033 54.000 0.060 0.000 0.918 296 D CB 0.932 41.797 40.800 0.108 0.000 1.043 296 D HN 0.576 nan 8.370 nan 0.000 0.506 297 A N 3.886 126.753 122.820 0.078 0.000 2.295 297 A HA 0.625 4.944 4.320 -0.002 0.000 0.318 297 A C 0.038 177.725 177.584 0.173 0.000 1.134 297 A CA -0.632 51.538 52.037 0.221 0.000 0.827 297 A CB 0.932 20.007 19.000 0.125 0.000 1.136 297 A HN 0.517 nan 8.150 nan 0.000 0.493 298 E N 0.385 120.707 120.200 0.204 0.000 2.277 298 E HA 0.340 4.689 4.350 -0.002 0.000 0.266 298 E C -0.800 175.875 176.600 0.124 0.000 0.901 298 E CA -0.647 55.832 56.400 0.133 0.000 0.782 298 E CB 1.635 31.401 29.700 0.110 0.000 1.228 298 E HN 0.616 nan 8.360 nan 0.000 0.424 299 T N 0.987 115.596 114.554 0.091 0.000 2.822 299 T HA 0.250 4.599 4.350 -0.002 0.000 0.288 299 T C 1.109 175.858 174.700 0.081 0.000 0.991 299 T CA 1.233 63.382 62.100 0.082 0.000 1.176 299 T CB 0.069 68.974 68.868 0.062 0.000 0.951 299 T HN 0.807 nan 8.240 nan 0.000 0.526 300 G N 3.495 112.350 108.800 0.091 0.000 2.284 300 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 300 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 300 G C -0.059 174.895 174.900 0.090 0.000 1.009 300 G CA -0.325 44.822 45.100 0.078 0.000 0.625 300 G HN 0.659 nan 8.290 nan 0.000 0.501 301 D N 0.574 121.050 120.400 0.126 0.000 2.354 301 D HA 0.529 5.168 4.640 -0.002 0.000 0.238 301 D C 0.493 176.916 176.300 0.205 0.000 1.250 301 D CA 1.246 55.331 54.000 0.141 0.000 0.911 301 D CB 0.923 41.878 40.800 0.259 0.000 1.163 301 D HN 0.223 nan 8.370 nan 0.000 0.456 302 T N -0.458 114.200 114.554 0.174 0.000 2.909 302 T HA 0.601 4.950 4.350 -0.002 0.000 0.299 302 T C -0.992 173.913 174.700 0.343 0.000 1.073 302 T CA -0.695 61.537 62.100 0.220 0.000 0.999 302 T CB 0.533 69.460 68.868 0.099 0.000 1.098 302 T HN 0.211 nan 8.240 nan 0.000 0.477 303 I N 4.009 124.777 120.570 0.330 0.000 2.405 303 I HA 0.360 4.529 4.170 -0.002 0.000 0.280 303 I C 0.066 176.299 176.117 0.194 0.000 1.027 303 I CA -0.614 60.886 61.300 0.332 0.000 1.161 303 I CB 1.376 39.610 38.000 0.390 0.000 1.300 303 I HN 0.572 nan 8.210 nan 0.000 0.463 304 E N 4.366 124.608 120.200 0.070 0.000 2.231 304 E HA 0.757 5.106 4.350 -0.002 0.000 0.277 304 E C 0.125 176.557 176.600 -0.279 0.000 0.999 304 E CA -0.543 55.795 56.400 -0.104 0.000 0.827 304 E CB 2.343 32.001 29.700 -0.071 0.000 1.101 304 E HN 0.751 nan 8.360 nan 0.000 0.393 305 G N 1.410 109.785 108.800 -0.708 0.000 2.489 305 G HA2 0.308 4.267 3.960 -0.002 0.000 0.305 305 G HA3 0.308 4.267 3.960 -0.002 0.000 0.305 305 G C -1.631 172.773 174.900 -0.826 0.000 1.311 305 G CA -0.639 44.031 45.100 -0.717 0.000 0.813 305 G HN 0.461 nan 8.290 nan 0.000 0.480 306 E N -0.861 119.156 120.200 -0.305 0.000 2.292 306 E HA 0.635 4.984 4.350 -0.002 0.000 0.272 306 E C -1.722 175.052 176.600 0.290 0.000 0.881 306 E CA -0.749 55.655 56.400 0.007 0.000 0.754 306 E CB 2.479 32.171 29.700 -0.013 0.000 1.201 306 E HN 0.529 nan 8.360 nan 0.000 0.425 307 L N 5.327 126.759 121.223 0.348 0.000 2.362 307 L HA 0.630 4.969 4.340 -0.002 0.000 0.275 307 L C -1.294 175.629 176.870 0.088 0.000 0.998 307 L CA -0.847 54.127 54.840 0.223 0.000 0.820 307 L CB 1.605 43.791 42.059 0.211 0.000 1.270 307 L HN 0.486 nan 8.230 nan 0.000 0.415 308 V N 2.148 122.046 119.914 -0.027 0.000 2.555 308 V HA 0.697 4.816 4.120 -0.002 0.000 0.302 308 V C -0.859 175.072 176.094 -0.271 0.000 1.038 308 V CA -0.690 61.521 62.300 -0.147 0.000 0.887 308 V CB 1.318 33.102 31.823 -0.066 0.000 0.991 308 V HN 0.929 nan 8.190 nan 0.000 0.434 309 C N 5.110 124.089 119.300 -0.534 0.000 2.482 309 C HA 0.958 5.417 4.460 -0.002 0.000 0.317 309 C C -0.092 174.740 174.990 -0.263 0.000 1.197 309 C CA 0.680 59.454 59.018 -0.405 0.000 1.432 309 C CB 0.830 28.260 27.740 -0.516 0.000 2.062 309 C HN 1.631 nan 8.230 nan 0.000 0.471 310 S N 5.606 121.257 115.700 -0.082 0.000 2.543 310 S HA 0.722 5.191 4.470 -0.002 0.000 0.271 310 S C -3.377 171.244 174.600 0.035 0.000 1.148 310 S CA -0.971 57.218 58.200 -0.017 0.000 0.914 310 S CB 1.858 65.043 63.200 -0.025 0.000 1.096 310 S HN 0.600 nan 8.310 nan 0.000 0.471 311 P HA 0.246 nan 4.420 nan 0.000 0.271 311 P C -0.507 176.820 177.300 0.046 0.000 1.216 311 P CA -0.104 63.036 63.100 0.067 0.000 0.771 311 P CB 0.264 32.000 31.700 0.061 0.000 0.864 312 N N 1.209 119.938 118.700 0.047 0.000 2.448 312 N HA 0.069 4.808 4.740 -0.002 0.000 0.274 312 N C 0.812 176.335 175.510 0.022 0.000 1.239 312 N CA -0.329 52.737 53.050 0.027 0.000 0.982 312 N CB 0.305 38.804 38.487 0.020 0.000 1.199 312 N HN 0.172 nan 8.380 nan 0.000 0.576 313 E N 0.326 120.533 120.200 0.013 0.000 2.013 313 E HA -0.186 4.163 4.350 -0.002 0.000 0.202 313 E C 0.910 177.517 176.600 0.013 0.000 1.018 313 E CA 1.793 58.199 56.400 0.010 0.000 0.834 313 E CB -0.209 29.493 29.700 0.003 0.000 0.770 313 E HN 0.606 nan 8.360 nan 0.000 0.459 314 K N 0.115 120.522 120.400 0.012 0.000 2.555 314 K HA 0.038 4.357 4.320 -0.002 0.000 0.193 314 K C 0.072 176.687 176.600 0.025 0.000 1.032 314 K CA 0.212 56.507 56.287 0.014 0.000 1.004 314 K CB -0.039 32.467 32.500 0.009 0.000 0.804 314 K HN 0.022 nan 8.250 nan 0.000 0.496 315 N N 0.199 118.918 118.700 0.031 0.000 3.261 315 N HA 0.012 4.752 4.740 -0.002 0.000 0.227 315 N C -0.796 174.744 175.510 0.050 0.000 1.338 315 N CA -0.182 52.894 53.050 0.044 0.000 0.833 315 N CB 0.137 38.661 38.487 0.061 0.000 1.606 315 N HN -0.060 nan 8.380 nan 0.000 0.649 316 N N 0.714 119.439 118.700 0.041 0.000 2.585 316 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 316 N C 1.221 176.766 175.510 0.058 0.000 1.102 316 N CA 0.500 53.576 53.050 0.043 0.000 0.920 316 N CB 0.372 38.875 38.487 0.027 0.000 0.963 316 N HN 0.331 nan 8.380 nan 0.000 0.447 317 R N 0.975 121.515 120.500 0.067 0.000 2.246 317 R HA 0.082 4.421 4.340 -0.002 0.000 0.199 317 R C -0.717 175.671 176.300 0.146 0.000 0.984 317 R CA 0.510 56.657 56.100 0.078 0.000 1.015 317 R CB 0.135 30.470 30.300 0.058 0.000 0.930 317 R HN 0.010 nan 8.270 nan 0.000 0.475 318 D N 0.044 120.543 120.400 0.166 0.000 2.163 318 D HA 0.215 4.854 4.640 -0.002 0.000 0.248 318 D C -0.657 175.760 176.300 0.194 0.000 1.035 318 D CA -0.297 53.844 54.000 0.234 0.000 0.872 318 D CB 1.525 42.437 40.800 0.187 0.000 1.183 318 D HN 0.047 nan 8.370 nan 0.000 0.445 319 L N 2.463 123.828 121.223 0.238 0.000 2.257 319 L HA 0.288 4.627 4.340 -0.002 0.000 0.290 319 L C 0.174 177.107 176.870 0.105 0.000 1.044 319 L CA -0.546 54.404 54.840 0.184 0.000 0.810 319 L CB 0.568 42.788 42.059 0.268 0.000 1.193 319 L HN 0.102 nan 8.230 nan 0.000 0.425 320 N N 3.893 122.634 118.700 0.068 0.000 2.422 320 N HA 0.376 5.115 4.740 -0.002 0.000 0.264 320 N C -0.810 174.718 175.510 0.030 0.000 1.063 320 N CA -0.272 52.803 53.050 0.042 0.000 0.959 320 N CB 0.936 39.434 38.487 0.017 0.000 1.087 320 N HN 0.322 nan 8.380 nan 0.000 0.483 321 I N 1.872 122.477 120.570 0.058 0.000 2.404 321 I HA 0.363 4.533 4.170 -0.002 0.000 0.293 321 I C 0.060 176.238 176.117 0.103 0.000 0.992 321 I CA -0.603 60.697 61.300 0.000 0.000 1.149 321 I CB 1.413 39.344 38.000 -0.115 0.000 1.315 321 I HN 0.450 nan 8.210 nan 0.000 0.446 322 K N 6.811 127.239 120.400 0.047 0.000 2.378 322 K HA 0.735 5.055 4.320 -0.002 0.000 0.252 322 K C -1.631 175.054 176.600 0.141 0.000 0.931 322 K CA -0.552 55.819 56.287 0.139 0.000 0.794 322 K CB 2.151 34.693 32.500 0.070 0.000 1.181 322 K HN 0.566 nan 8.250 nan 0.000 0.425 323 I N 2.382 123.122 120.570 0.284 0.000 2.466 323 I HA 0.230 4.399 4.170 -0.002 0.000 0.289 323 I C -0.784 175.524 176.117 0.318 0.000 1.026 323 I CA -0.666 60.811 61.300 0.295 0.000 1.078 323 I CB 2.287 40.466 38.000 0.298 0.000 1.249 323 I HN 0.469 nan 8.210 nan 0.000 0.429 324 S N 5.350 121.189 115.700 0.232 0.000 2.482 324 S HA 0.758 5.227 4.470 -0.002 0.000 0.303 324 S C -1.112 173.551 174.600 0.104 0.000 1.091 324 S CA -0.691 57.551 58.200 0.071 0.000 1.057 324 S CB 1.375 64.570 63.200 -0.009 0.000 1.031 324 S HN 0.556 nan 8.310 nan 0.000 0.485 325 Y N -0.392 119.854 120.300 -0.089 0.000 2.588 325 Y HA 0.761 5.311 4.550 -0.001 0.000 0.343 325 Y C -0.967 174.874 175.900 -0.098 0.000 1.065 325 Y CA -1.272 56.751 58.100 -0.129 0.000 1.038 325 Y CB 1.452 39.763 38.460 -0.248 0.000 1.297 325 Y HN 0.553 nan 8.280 nan 0.000 0.467 326 K N 2.996 123.491 120.400 0.158 0.000 2.640 326 K HA 0.391 4.710 4.320 -0.002 0.000 0.245 326 K C -2.360 174.379 176.600 0.232 0.000 0.962 326 K CA -0.557 55.799 56.287 0.114 0.000 0.896 326 K CB 0.981 33.480 32.500 -0.002 0.000 1.147 326 K HN 0.703 nan 8.250 nan 0.000 0.445 327 F N 4.054 124.094 119.950 0.150 0.000 2.411 327 F HA 0.370 4.897 4.527 -0.001 0.000 0.355 327 F C -0.730 175.117 175.800 0.078 0.000 1.117 327 F CA -0.241 57.832 58.000 0.121 0.000 1.139 327 F CB 0.887 39.971 39.000 0.140 0.000 1.120 327 F HN 0.508 nan 8.300 nan 0.000 0.493 328 E N 3.481 123.343 120.200 -0.564 0.000 2.288 328 E HA 0.533 4.882 4.350 -0.002 0.000 0.268 328 E C -1.318 174.882 176.600 -0.666 0.000 0.885 328 E CA -1.119 54.952 56.400 -0.549 0.000 0.767 328 E CB 2.186 31.752 29.700 -0.224 0.000 1.220 328 E HN 0.519 nan 8.360 nan 0.000 0.427 329 S N 0.840 116.250 115.700 -0.483 0.000 2.595 329 S HA 0.354 4.823 4.470 -0.002 0.000 0.281 329 S C -0.587 173.932 174.600 -0.134 0.000 1.117 329 S CA -0.534 57.501 58.200 -0.276 0.000 0.873 329 S CB 1.111 64.183 63.200 -0.213 0.000 1.108 329 S HN 0.608 nan 8.310 nan 0.000 0.477 330 N N 0.681 119.339 118.700 -0.069 0.000 2.227 330 N HA 0.209 4.948 4.740 -0.002 0.000 0.196 330 N C 0.697 176.197 175.510 -0.016 0.000 1.142 330 N CA -0.043 52.983 53.050 -0.039 0.000 0.887 330 N CB 0.363 38.834 38.487 -0.027 0.000 1.022 330 N HN 0.623 nan 8.380 nan 0.000 0.500 331 G N 1.094 109.893 108.800 -0.003 0.000 2.661 331 G HA2 0.220 4.179 3.960 -0.002 0.000 0.292 331 G HA3 0.220 4.179 3.960 -0.002 0.000 0.292 331 G C 0.703 175.612 174.900 0.014 0.000 0.781 331 G CA 0.028 45.136 45.100 0.013 0.000 1.860 331 G HN 0.177 nan 8.290 nan 0.000 0.512 332 I N 0.211 120.786 120.570 0.009 0.000 4.740 332 I HA -0.466 3.703 4.170 -0.002 0.000 0.046 332 I C 2.092 178.215 176.117 0.010 0.000 0.628 332 I CA 2.573 63.879 61.300 0.010 0.000 0.634 332 I CB -0.737 37.272 38.000 0.015 0.000 0.604 332 I HN 0.469 nan 8.210 nan 0.000 0.157 333 D N 1.375 121.786 120.400 0.019 0.000 2.265 333 D HA -0.142 4.497 4.640 -0.002 0.000 0.208 333 D C 1.954 178.264 176.300 0.016 0.000 0.977 333 D CA 1.480 55.495 54.000 0.024 0.000 0.871 333 D CB -0.513 40.311 40.800 0.040 0.000 0.925 333 D HN 0.759 nan 8.370 nan 0.000 0.485 334 G N 2.071 110.872 108.800 0.002 0.000 3.135 334 G HA2 -0.509 3.450 3.960 -0.002 0.000 0.315 334 G HA3 -0.509 3.450 3.960 -0.002 0.000 0.315 334 G C 1.422 176.300 174.900 -0.037 0.000 1.187 334 G CA 1.868 46.951 45.100 -0.029 0.000 1.089 334 G HN 0.341 nan 8.290 nan 0.000 0.972 335 N N -0.056 118.630 118.700 -0.023 0.000 2.166 335 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 335 N C 2.451 177.964 175.510 0.005 0.000 1.019 335 N CA 1.514 54.553 53.050 -0.018 0.000 0.856 335 N CB -0.121 38.358 38.487 -0.013 0.000 0.993 335 N HN 0.343 nan 8.380 nan 0.000 0.426 336 S N -0.163 115.549 115.700 0.019 0.000 2.442 336 S HA -0.047 4.423 4.470 -0.002 0.000 0.236 336 S C 1.542 176.183 174.600 0.067 0.000 1.007 336 S CA 0.901 59.124 58.200 0.039 0.000 0.965 336 S CB -0.090 63.134 63.200 0.039 0.000 0.773 336 S HN 0.377 nan 8.310 nan 0.000 0.504 337 R N 0.554 121.099 120.500 0.076 0.000 2.282 337 R HA 0.257 4.596 4.340 -0.002 0.000 0.195 337 R C 0.244 176.655 176.300 0.186 0.000 0.909 337 R CA -0.002 56.192 56.100 0.157 0.000 1.039 337 R CB 0.215 30.626 30.300 0.185 0.000 1.015 337 R HN 0.116 nan 8.270 nan 0.000 0.513 338 S N 1.826 117.543 115.700 0.027 0.000 2.564 338 S HA 0.213 4.682 4.470 -0.002 0.000 0.278 338 S C 0.009 174.681 174.600 0.120 0.000 1.333 338 S CA -0.179 58.002 58.200 -0.032 0.000 1.048 338 S CB 0.624 63.752 63.200 -0.119 0.000 0.900 338 S HN 0.294 nan 8.310 nan 0.000 0.505 339 R N 0.924 121.559 120.500 0.224 0.000 2.634 339 R HA 0.476 4.816 4.340 -0.002 0.000 0.263 339 R C -1.978 174.423 176.300 0.169 0.000 1.060 339 R CA -1.137 55.073 56.100 0.184 0.000 0.898 339 R CB 1.197 31.620 30.300 0.206 0.000 1.253 339 R HN 0.503 nan 8.270 nan 0.000 0.461 340 K N 1.770 122.171 120.400 0.002 0.000 2.267 340 K HA 0.565 4.884 4.320 -0.002 0.000 0.246 340 K C -0.780 175.589 176.600 -0.385 0.000 0.954 340 K CA -1.136 55.037 56.287 -0.189 0.000 0.824 340 K CB 1.719 34.124 32.500 -0.159 0.000 1.167 340 K HN 0.575 nan 8.250 nan 0.000 0.431 341 N N 0.513 118.729 118.700 -0.807 0.000 3.261 341 N HA 0.219 4.958 4.740 -0.002 0.000 0.248 341 N C -1.673 173.440 175.510 -0.660 0.000 1.498 341 N CA -0.421 52.239 53.050 -0.650 0.000 0.884 341 N CB 2.102 40.264 38.487 -0.540 0.000 1.428 341 N HN 0.739 nan 8.380 nan 0.000 0.517 342 E N -0.628 119.399 120.200 -0.289 0.000 2.416 342 E HA 0.747 5.097 4.350 -0.002 0.000 0.273 342 E C -0.888 175.748 176.600 0.060 0.000 0.935 342 E CA -1.160 55.181 56.400 -0.098 0.000 0.784 342 E CB 2.443 32.099 29.700 -0.072 0.000 1.301 342 E HN 0.592 nan 8.360 nan 0.000 0.454 343 G N 0.225 109.120 108.800 0.157 0.000 2.755 343 G HA2 0.451 4.410 3.960 -0.002 0.000 0.297 343 G HA3 0.451 4.410 3.960 -0.002 0.000 0.297 343 G C -1.291 173.660 174.900 0.085 0.000 1.441 343 G CA -0.462 44.723 45.100 0.142 0.000 0.964 343 G HN 0.272 nan 8.290 nan 0.000 0.540 344 S N 0.027 115.626 115.700 -0.169 0.000 2.482 344 S HA 0.790 5.259 4.470 -0.002 0.000 0.303 344 S C -1.373 173.074 174.600 -0.254 0.000 1.091 344 S CA -0.425 57.719 58.200 -0.093 0.000 1.057 344 S CB 1.060 64.198 63.200 -0.103 0.000 1.031 344 S HN 0.464 nan 8.310 nan 0.000 0.485 345 Y N 1.113 121.485 120.300 0.121 0.000 2.545 345 Y HA 0.739 5.288 4.550 -0.002 0.000 0.348 345 Y C -0.588 175.341 175.900 0.049 0.000 1.002 345 Y CA -1.259 56.936 58.100 0.158 0.000 1.039 345 Y CB 1.278 39.913 38.460 0.291 0.000 1.271 345 Y HN 0.521 nan 8.280 nan 0.000 0.467 346 L N 3.034 124.329 121.223 0.121 0.000 2.409 346 L HA 0.630 4.969 4.340 -0.002 0.000 0.272 346 L C -1.379 175.449 176.870 -0.070 0.000 0.980 346 L CA -0.738 54.092 54.840 -0.018 0.000 0.826 346 L CB 1.668 43.635 42.059 -0.155 0.000 1.268 346 L HN 0.738 nan 8.230 nan 0.000 0.407 347 M N 5.984 125.561 119.600 -0.037 0.000 2.080 347 M HA 0.415 4.894 4.480 -0.002 0.000 0.350 347 M C -1.016 175.298 176.300 0.024 0.000 1.173 347 M CA -0.285 54.931 55.300 -0.140 0.000 1.052 347 M CB 0.420 32.841 32.600 -0.298 0.000 1.577 347 M HN 0.804 nan 8.290 nan 0.000 0.455 348 H N 0.000 119.007 119.070 -0.105 0.000 2.539 348 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 348 H CA 0.000 56.113 56.048 0.108 0.000 1.023 348 H CB 0.000 29.812 29.762 0.083 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496