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 2g36_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRILSGMRP TGKLHIGHLV GALENWVKLQ EEGNECFYFV ADWHALTTHY DATA SEQUENCE DDVSKLKEYT RDLVRGFLAC GIDPEKSVIF VQSGVKEHAE LALLFSMIVS DATA SEQUENCE VSRLERVPTY KEIXXXXXXX DLSTAGFLIY PVLQAADILI YKAEGVPVGE DATA SEQUENCE DQVYHIELTR EIARRFNYLY DEVFPEPEAI LSRVPKLPGT DGRKMSKSYG DATA SEQUENCE NIINLEISEK ELEQTILRMM TDPARVRRSD PGNPENCPVW KYHQAFDISE DATA SEQUENCE EESKWVWEGC TTASIGCVDC KKLLLKNMKR KLAPIWENFR KIDEDPHYVD DATA SEQUENCE DVIMEGTKKA REVAAKTMEE VRRAMNLMF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.053 56.048 0.008 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1 M N 2.009 121.522 119.600 -0.145 0.000 2.761 1 M HA 0.394 4.874 4.480 0.001 0.000 0.305 1 M C -0.051 176.211 176.300 -0.063 0.000 1.235 1 M CA -1.253 54.012 55.300 -0.057 0.000 0.850 1 M CB 2.424 35.006 32.600 -0.031 0.000 1.744 1 M HN 0.323 nan 8.290 nan 0.000 0.480 2 R N 1.916 122.417 120.500 0.003 0.000 2.205 2 R HA 0.467 4.807 4.340 0.001 0.000 0.342 2 R C -1.629 174.679 176.300 0.014 0.000 1.058 2 R CA 0.031 56.158 56.100 0.045 0.000 0.904 2 R CB -0.025 30.313 30.300 0.064 0.000 1.089 2 R HN 0.488 nan 8.270 nan 0.000 0.471 3 I N 5.962 126.520 120.570 -0.020 0.000 2.412 3 I HA 0.421 4.592 4.170 0.001 0.000 0.296 3 I C -0.576 175.467 176.117 -0.123 0.000 0.987 3 I CA -0.986 60.260 61.300 -0.090 0.000 1.180 3 I CB 1.347 39.242 38.000 -0.175 0.000 1.340 3 I HN 0.622 nan 8.210 nan 0.000 0.455 4 L N 5.008 126.181 121.223 -0.084 0.000 2.408 4 L HA 0.723 5.064 4.340 0.001 0.000 0.268 4 L C -0.615 176.241 176.870 -0.023 0.000 0.986 4 L CA 0.246 55.061 54.840 -0.042 0.000 0.820 4 L CB 1.874 43.988 42.059 0.091 0.000 1.303 4 L HN 0.686 nan 8.230 nan 0.000 0.411 5 S N 2.078 117.742 115.700 -0.061 0.000 2.567 5 S HA 0.922 5.393 4.470 0.001 0.000 0.270 5 S C -1.004 173.430 174.600 -0.277 0.000 1.152 5 S CA 0.023 58.180 58.200 -0.073 0.000 0.835 5 S CB 1.748 64.840 63.200 -0.181 0.000 1.115 5 S HN 1.084 nan 8.310 nan 0.000 0.459 6 G N 1.455 110.076 108.800 -0.298 0.000 2.690 6 G HA2 0.691 4.652 3.960 0.001 0.000 0.291 6 G HA3 0.691 4.652 3.960 0.001 0.000 0.291 6 G C -1.792 173.023 174.900 -0.141 0.000 1.403 6 G CA -0.559 44.087 45.100 -0.755 0.000 0.864 6 G HN 0.628 nan 8.290 nan 0.000 0.480 7 M N 0.335 119.895 119.600 -0.066 0.000 2.457 7 M HA 0.438 4.918 4.480 0.001 0.000 0.300 7 M C -0.370 175.923 176.300 -0.013 0.000 1.141 7 M CA -0.770 54.536 55.300 0.011 0.000 0.901 7 M CB 3.126 35.765 32.600 0.066 0.000 1.687 7 M HN 0.423 nan 8.290 nan 0.000 0.449 8 R N 2.690 123.191 120.500 0.002 0.000 2.389 8 R HA 0.290 4.631 4.340 0.001 0.000 0.295 8 R C -2.239 174.026 176.300 -0.058 0.000 1.075 8 R CA -1.202 54.914 56.100 0.028 0.000 1.005 8 R CB 0.089 30.441 30.300 0.087 0.000 0.987 8 R HN 0.252 nan 8.270 nan 0.000 0.452 9 P HA 0.037 nan 4.420 nan 0.000 0.273 9 P C -0.077 177.150 177.300 -0.122 0.000 1.428 9 P CA -0.119 62.916 63.100 -0.109 0.000 0.995 9 P CB 0.940 32.624 31.700 -0.026 0.000 1.286 10 T N -0.034 114.364 114.554 -0.259 0.000 3.010 10 T HA 0.515 4.866 4.350 0.001 0.000 0.257 10 T C 0.742 175.086 174.700 -0.594 0.000 1.020 10 T CA 0.241 62.156 62.100 -0.308 0.000 0.938 10 T CB 0.211 68.933 68.868 -0.243 0.000 1.049 10 T HN 0.457 nan 8.240 nan 0.000 0.522 11 G N 0.738 109.038 108.800 -0.833 0.000 2.333 11 G HA2 0.317 4.278 3.960 0.001 0.000 0.288 11 G HA3 0.317 4.278 3.960 0.001 0.000 0.288 11 G C -1.891 172.643 174.900 -0.610 0.000 1.286 11 G CA -1.224 43.242 45.100 -1.057 0.000 0.865 11 G HN 0.246 nan 8.290 nan 0.000 0.506 12 K N 0.347 120.512 120.400 -0.390 0.000 2.451 12 K HA 0.275 4.595 4.320 0.001 0.000 0.280 12 K C 0.355 176.833 176.600 -0.203 0.000 1.020 12 K CA -0.013 56.144 56.287 -0.217 0.000 1.008 12 K CB 0.666 33.101 32.500 -0.108 0.000 0.917 12 K HN 0.315 nan 8.250 nan 0.000 0.478 13 L N 4.286 125.391 121.223 -0.196 0.000 2.456 13 L HA 0.028 4.369 4.340 0.001 0.000 0.272 13 L C 0.588 177.540 176.870 0.137 0.000 1.189 13 L CA -0.003 54.725 54.840 -0.187 0.000 0.846 13 L CB -0.045 41.944 42.059 -0.116 0.000 1.111 13 L HN 0.766 nan 8.230 nan 0.000 0.475 14 H N 0.617 119.939 119.070 0.419 0.000 2.896 14 H HA 0.416 4.972 4.556 0.001 0.000 0.318 14 H C 0.813 176.215 175.328 0.123 0.000 1.409 14 H CA -1.124 55.042 56.048 0.197 0.000 1.328 14 H CB 0.431 30.254 29.762 0.102 0.000 1.940 14 H HN 0.235 nan 8.280 nan 0.000 0.665 15 I N 0.467 121.201 120.570 0.273 0.000 2.145 15 I HA -0.230 3.941 4.170 0.001 0.000 0.244 15 I C 2.464 178.599 176.117 0.031 0.000 1.075 15 I CA 2.223 63.600 61.300 0.130 0.000 1.332 15 I CB -1.793 36.243 38.000 0.060 0.000 1.033 15 I HN 0.936 nan 8.210 nan 0.000 0.410 16 G N -0.588 108.202 108.800 -0.016 0.000 2.432 16 G HA2 -0.248 3.713 3.960 0.001 0.000 0.219 16 G HA3 -0.248 3.713 3.960 0.001 0.000 0.219 16 G C 1.453 176.301 174.900 -0.087 0.000 1.135 16 G CA 0.866 45.906 45.100 -0.100 0.000 0.767 16 G HN 0.490 nan 8.290 nan 0.000 0.550 17 H N -0.937 118.206 119.070 0.121 0.000 2.403 17 H HA 0.123 4.680 4.556 0.001 0.000 0.298 17 H C 2.259 177.477 175.328 -0.182 0.000 1.059 17 H CA 0.766 56.744 56.048 -0.117 0.000 1.363 17 H CB -0.000 29.640 29.762 -0.202 0.000 1.410 17 H HN 0.282 nan 8.280 nan 0.000 0.528 18 L N 1.046 122.270 121.223 0.001 0.000 1.973 18 L HA -0.128 4.213 4.340 0.001 0.000 0.208 18 L C 2.335 179.096 176.870 -0.183 0.000 1.073 18 L CA 1.526 56.308 54.840 -0.097 0.000 0.746 18 L CB -0.672 41.358 42.059 -0.048 0.000 0.891 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 V N -2.455 117.331 119.914 -0.213 0.000 2.809 19 V HA 0.124 4.245 4.120 0.001 0.000 0.256 19 V C 1.885 177.849 176.094 -0.218 0.000 1.080 19 V CA 1.267 63.401 62.300 -0.278 0.000 1.102 19 V CB -1.660 29.924 31.823 -0.397 0.000 0.705 19 V HN 0.445 nan 8.190 nan 0.000 0.475 20 G N 0.007 108.694 108.800 -0.188 0.000 2.542 20 G HA2 0.269 4.229 3.960 0.001 0.000 0.211 20 G HA3 0.269 4.229 3.960 0.001 0.000 0.211 20 G C 1.606 176.391 174.900 -0.192 0.000 1.702 20 G CA 0.706 45.709 45.100 -0.161 0.000 0.935 20 G HN 0.679 nan 8.290 nan 0.000 0.509 21 A N 0.201 122.872 122.820 -0.249 0.000 1.851 21 A HA -0.003 4.317 4.320 0.001 0.000 0.216 21 A C 2.518 179.684 177.584 -0.697 0.000 1.195 21 A CA 1.762 53.536 52.037 -0.438 0.000 0.622 21 A CB -0.818 17.854 19.000 -0.546 0.000 0.831 21 A HN 0.353 nan 8.150 nan 0.000 0.444 22 L N -0.946 119.875 121.223 -0.671 0.000 2.083 22 L HA -0.195 4.146 4.340 0.001 0.000 0.209 22 L C 2.620 179.305 176.870 -0.308 0.000 1.083 22 L CA 1.545 56.008 54.840 -0.627 0.000 0.752 22 L CB -0.603 41.197 42.059 -0.432 0.000 0.899 22 L HN 0.506 nan 8.230 nan 0.000 0.433 23 E N -0.023 120.040 120.200 -0.230 0.000 2.106 23 E HA -0.175 4.176 4.350 0.001 0.000 0.192 23 E C 1.909 178.462 176.600 -0.078 0.000 0.984 23 E CA 0.903 57.216 56.400 -0.144 0.000 0.806 23 E CB -0.011 29.594 29.700 -0.158 0.000 0.750 23 E HN 0.490 nan 8.360 nan 0.000 0.458 24 N N 0.243 118.906 118.700 -0.063 0.000 2.120 24 N HA -0.166 4.575 4.740 0.001 0.000 0.188 24 N C 1.412 177.021 175.510 0.166 0.000 1.024 24 N CA 0.920 53.997 53.050 0.044 0.000 0.852 24 N CB -0.402 38.128 38.487 0.072 0.000 1.003 24 N HN 0.254 nan 8.380 nan 0.000 0.424 25 W N 1.519 122.705 121.300 -0.191 0.000 2.335 25 W HA -0.048 4.613 4.660 0.001 0.000 0.311 25 W C 2.385 178.800 176.519 -0.173 0.000 1.213 25 W CA 0.341 57.508 57.345 -0.297 0.000 1.274 25 W CB -1.152 27.837 29.460 -0.785 0.000 1.148 25 W HN -0.162 nan 8.180 nan 0.000 0.498 26 V N 0.320 120.278 119.914 0.072 0.000 2.427 26 V HA -0.286 3.834 4.120 0.001 0.000 0.248 26 V C 2.334 178.451 176.094 0.038 0.000 1.051 26 V CA 2.173 64.492 62.300 0.031 0.000 1.048 26 V CB -0.854 30.957 31.823 -0.020 0.000 0.666 26 V HN 0.146 nan 8.190 nan 0.000 0.456 27 K N -0.094 120.325 120.400 0.032 0.000 2.057 27 K HA -0.141 4.180 4.320 0.001 0.000 0.207 27 K C 2.104 178.726 176.600 0.038 0.000 1.049 27 K CA 1.461 57.762 56.287 0.023 0.000 0.931 27 K CB -0.182 32.324 32.500 0.010 0.000 0.714 27 K HN 0.387 nan 8.250 nan 0.000 0.440 28 L N 0.706 121.972 121.223 0.071 0.000 2.093 28 L HA -0.180 4.161 4.340 0.001 0.000 0.208 28 L C 2.828 179.721 176.870 0.038 0.000 1.085 28 L CA 1.254 56.129 54.840 0.058 0.000 0.755 28 L CB -0.414 41.700 42.059 0.092 0.000 0.904 28 L HN 0.388 nan 8.230 nan 0.000 0.435 29 Q N 0.084 119.933 119.800 0.082 0.000 2.050 29 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 29 Q C 1.990 177.999 176.000 0.016 0.000 0.980 29 Q CA 1.477 57.313 55.803 0.056 0.000 0.840 29 Q CB 0.157 28.959 28.738 0.108 0.000 0.898 29 Q HN 0.384 nan 8.270 nan 0.000 0.424 30 E N 0.704 120.916 120.200 0.020 0.000 2.208 30 E HA -0.151 4.200 4.350 0.001 0.000 0.193 30 E C 1.542 178.146 176.600 0.007 0.000 0.988 30 E CA 0.911 57.317 56.400 0.010 0.000 0.828 30 E CB -0.036 29.669 29.700 0.007 0.000 0.763 30 E HN 0.534 nan 8.360 nan 0.000 0.478 31 E N -0.117 120.085 120.200 0.003 0.000 2.478 31 E HA 0.024 4.374 4.350 0.001 0.000 0.198 31 E C 0.694 177.291 176.600 -0.006 0.000 1.046 31 E CA 0.484 56.886 56.400 0.003 0.000 0.870 31 E CB 0.026 29.726 29.700 -0.000 0.000 0.818 31 E HN 0.326 nan 8.360 nan 0.000 0.527 32 G N 1.613 110.395 108.800 -0.031 0.000 2.165 32 G HA2 -0.201 3.759 3.960 0.001 0.000 0.226 32 G HA3 -0.201 3.759 3.960 0.001 0.000 0.226 32 G C -0.263 174.479 174.900 -0.263 0.000 1.035 32 G CA -0.330 44.737 45.100 -0.054 0.000 0.744 32 G HN 0.119 nan 8.290 nan 0.000 0.501 33 N N 0.353 118.900 118.700 -0.254 0.000 2.463 33 N HA 0.275 5.015 4.740 0.001 0.000 0.270 33 N C 0.052 175.400 175.510 -0.271 0.000 1.205 33 N CA -0.322 52.514 53.050 -0.356 0.000 0.974 33 N CB 0.681 39.048 38.487 -0.200 0.000 1.197 33 N HN 0.386 nan 8.380 nan 0.000 0.504 34 E N 0.931 120.996 120.200 -0.226 0.000 1.932 34 E HA 0.150 4.500 4.350 0.001 0.000 0.275 34 E C -0.578 175.903 176.600 -0.199 0.000 1.159 34 E CA -0.047 56.259 56.400 -0.157 0.000 0.905 34 E CB 0.137 29.840 29.700 0.005 0.000 1.059 34 E HN 0.335 nan 8.360 nan 0.000 0.400 35 C N 3.958 123.034 119.300 -0.372 0.000 2.307 35 C HA 0.393 4.854 4.460 0.001 0.000 0.340 35 C C -0.155 174.355 174.990 -0.800 0.000 1.275 35 C CA -0.774 57.877 59.018 -0.611 0.000 1.811 35 C CB -0.817 26.500 27.740 -0.705 0.000 2.372 35 C HN 0.555 nan 8.230 nan 0.000 0.531 36 F N 3.076 122.604 119.950 -0.703 0.000 2.375 36 F HA 0.500 5.028 4.527 0.001 0.000 0.361 36 F C -0.135 175.349 175.800 -0.528 0.000 1.117 36 F CA -0.353 57.395 58.000 -0.421 0.000 1.037 36 F CB 0.529 39.312 39.000 -0.362 0.000 1.192 36 F HN 0.501 nan 8.300 nan 0.000 0.452 37 Y N 4.220 124.500 120.300 -0.032 0.000 2.391 37 Y HA 0.625 5.176 4.550 0.001 0.000 0.341 37 Y C -0.447 175.314 175.900 -0.233 0.000 0.965 37 Y CA -1.939 55.928 58.100 -0.388 0.000 1.067 37 Y CB 1.653 39.689 38.460 -0.706 0.000 1.199 37 Y HN 0.458 nan 8.280 nan 0.000 0.450 38 F N -0.680 119.088 119.950 -0.303 0.000 2.662 38 F HA 0.842 5.370 4.527 0.001 0.000 0.312 38 F C -1.843 173.990 175.800 0.055 0.000 1.113 38 F CA -1.693 56.035 58.000 -0.454 0.000 0.951 38 F CB 0.596 38.654 39.000 -1.572 0.000 1.344 38 F HN 0.078 nan 8.300 nan 0.000 0.462 39 V N 2.388 122.368 119.914 0.111 0.000 2.385 39 V HA 0.566 4.687 4.120 0.001 0.000 0.269 39 V C 0.531 176.696 176.094 0.118 0.000 1.043 39 V CA -0.317 62.010 62.300 0.044 0.000 0.906 39 V CB 0.721 32.511 31.823 -0.056 0.000 0.995 39 V HN 1.043 nan 8.190 nan 0.000 0.467 40 A N 3.742 126.601 122.820 0.065 0.000 3.063 40 A HA 0.212 4.533 4.320 0.001 0.000 0.263 40 A C 1.383 179.101 177.584 0.222 0.000 1.736 40 A CA -0.233 51.972 52.037 0.281 0.000 1.408 40 A CB -0.560 18.598 19.000 0.263 0.000 1.108 40 A HN 0.952 nan 8.150 nan 0.000 0.621 41 D N 0.350 120.809 120.400 0.098 0.000 2.178 41 D HA -0.223 4.417 4.640 0.001 0.000 0.201 41 D C 1.128 177.545 176.300 0.195 0.000 0.980 41 D CA 0.816 54.861 54.000 0.074 0.000 0.842 41 D CB -0.282 40.503 40.800 -0.025 0.000 0.948 41 D HN 0.594 nan 8.370 nan 0.000 0.472 42 W N 1.149 122.513 121.300 0.107 0.000 2.402 42 W HA -0.018 4.643 4.660 0.001 0.000 0.286 42 W C 2.317 178.851 176.519 0.024 0.000 1.221 42 W CA 0.549 57.916 57.345 0.036 0.000 1.257 42 W CB -1.036 28.396 29.460 -0.046 0.000 1.120 42 W HN 0.288 nan 8.180 nan 0.000 0.551 43 H N -0.451 118.809 119.070 0.316 0.000 2.457 43 H HA -0.007 4.550 4.556 0.001 0.000 0.294 43 H C 2.191 177.724 175.328 0.341 0.000 1.064 43 H CA 1.534 57.719 56.048 0.230 0.000 1.330 43 H CB -0.538 29.263 29.762 0.066 0.000 1.395 43 H HN 0.045 nan 8.280 nan 0.000 0.541 44 A N 1.329 124.368 122.820 0.365 0.000 1.908 44 A HA -0.133 4.188 4.320 0.001 0.000 0.218 44 A C 2.629 180.423 177.584 0.350 0.000 1.181 44 A CA 0.991 53.188 52.037 0.266 0.000 0.627 44 A CB -0.876 18.211 19.000 0.144 0.000 0.818 44 A HN 0.276 nan 8.150 nan 0.000 0.445 45 L N 0.088 121.524 121.223 0.354 0.000 2.083 45 L HA -0.193 4.147 4.340 0.001 0.000 0.209 45 L C 3.032 180.170 176.870 0.447 0.000 1.083 45 L CA 1.790 56.853 54.840 0.372 0.000 0.752 45 L CB -1.005 41.239 42.059 0.310 0.000 0.899 45 L HN 0.701 nan 8.230 nan 0.000 0.433 46 T N -3.641 111.190 114.554 0.462 0.000 2.737 46 T HA -0.216 4.135 4.350 0.001 0.000 0.269 46 T C 1.634 176.690 174.700 0.594 0.000 1.040 46 T CA 1.995 64.426 62.100 0.552 0.000 1.142 46 T CB -0.678 68.649 68.868 0.765 0.000 0.861 46 T HN 0.507 nan 8.240 nan 0.000 0.456 47 T N -1.999 112.883 114.554 0.546 0.000 3.000 47 T HA 0.156 4.507 4.350 0.001 0.000 0.248 47 T C 1.329 176.111 174.700 0.136 0.000 1.034 47 T CA 0.048 62.360 62.100 0.354 0.000 1.060 47 T CB -0.207 68.897 68.868 0.394 0.000 0.983 47 T HN 0.607 nan 8.240 nan 0.000 0.482 48 H N 0.761 119.919 119.070 0.147 0.000 2.472 48 H HA 0.220 4.776 4.556 0.001 0.000 0.287 48 H C 0.751 176.099 175.328 0.034 0.000 1.112 48 H CA -0.375 55.696 56.048 0.038 0.000 1.021 48 H CB 0.065 29.884 29.762 0.096 0.000 1.635 48 H HN 0.606 nan 8.280 nan 0.000 0.559 49 Y N 0.678 121.080 120.300 0.170 0.000 2.497 49 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 49 Y C 1.237 177.187 175.900 0.084 0.000 1.137 49 Y CA 0.906 59.082 58.100 0.126 0.000 1.285 49 Y CB -0.349 38.176 38.460 0.107 0.000 0.991 49 Y HN 0.115 nan 8.280 nan 0.000 0.556 50 D N -1.177 118.965 120.400 -0.430 0.000 2.289 50 D HA -0.047 4.594 4.640 0.001 0.000 0.207 50 D C -0.056 176.194 176.300 -0.084 0.000 0.966 50 D CA 0.866 54.707 54.000 -0.264 0.000 0.868 50 D CB 0.033 40.611 40.800 -0.370 0.000 0.943 50 D HN 0.309 nan 8.370 nan 0.000 0.514 51 D N 0.093 120.480 120.400 -0.021 0.000 2.363 51 D HA 0.072 4.713 4.640 0.001 0.000 0.258 51 D C 0.611 176.958 176.300 0.078 0.000 1.259 51 D CA -0.624 53.396 54.000 0.033 0.000 0.921 51 D CB 1.619 42.443 40.800 0.040 0.000 1.201 51 D HN -0.028 nan 8.370 nan 0.000 0.524 52 V N 1.150 121.101 119.914 0.062 0.000 3.647 52 V HA 0.100 4.221 4.120 0.001 0.000 0.279 52 V C 1.761 177.856 176.094 0.002 0.000 1.314 52 V CA 0.847 63.183 62.300 0.060 0.000 1.125 52 V CB -0.264 31.609 31.823 0.084 0.000 0.907 52 V HN 0.397 nan 8.190 nan 0.000 0.434 53 S N 0.682 116.370 115.700 -0.019 0.000 2.465 53 S HA -0.132 4.339 4.470 0.001 0.000 0.241 53 S C 1.545 176.069 174.600 -0.126 0.000 1.000 53 S CA 1.538 59.705 58.200 -0.054 0.000 0.964 53 S CB -0.498 62.674 63.200 -0.046 0.000 0.763 53 S HN 0.739 nan 8.310 nan 0.000 0.512 54 K N -0.358 119.915 120.400 -0.212 0.000 2.506 54 K HA 0.344 4.664 4.320 0.001 0.000 0.204 54 K C 0.806 177.146 176.600 -0.433 0.000 1.045 54 K CA -0.212 55.807 56.287 -0.446 0.000 1.074 54 K CB 0.363 32.364 32.500 -0.832 0.000 0.842 54 K HN 0.161 nan 8.250 nan 0.000 0.514 55 L N 2.113 123.243 121.223 -0.156 0.000 1.988 55 L HA -0.117 4.223 4.340 0.001 0.000 0.207 55 L C 2.163 179.025 176.870 -0.014 0.000 1.071 55 L CA 2.014 56.839 54.840 -0.024 0.000 0.744 55 L CB -0.389 41.696 42.059 0.042 0.000 0.893 55 L HN 0.054 nan 8.230 nan 0.000 0.433 56 K N -0.715 119.669 120.400 -0.028 0.000 2.063 56 K HA -0.245 4.076 4.320 0.001 0.000 0.208 56 K C 1.851 178.434 176.600 -0.028 0.000 1.048 56 K CA 1.968 58.244 56.287 -0.019 0.000 0.928 56 K CB 0.003 32.493 32.500 -0.016 0.000 0.713 56 K HN 0.352 nan 8.250 nan 0.000 0.442 57 E N -0.254 119.903 120.200 -0.071 0.000 2.047 57 E HA -0.170 4.181 4.350 0.001 0.000 0.191 57 E C 1.887 178.504 176.600 0.028 0.000 0.987 57 E CA 1.315 57.677 56.400 -0.063 0.000 0.799 57 E CB -0.353 29.266 29.700 -0.135 0.000 0.752 57 E HN 0.348 nan 8.360 nan 0.000 0.449 58 Y N 1.004 121.271 120.300 -0.056 0.000 2.293 58 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 58 Y C 2.421 178.252 175.900 -0.114 0.000 1.137 58 Y CA 1.055 59.104 58.100 -0.085 0.000 1.202 58 Y CB -1.020 37.389 38.460 -0.085 0.000 0.990 58 Y HN 0.036 nan 8.280 nan 0.000 0.537 59 T N -0.279 114.311 114.554 0.061 0.000 2.674 59 T HA -0.208 4.143 4.350 0.001 0.000 0.265 59 T C 2.135 176.788 174.700 -0.077 0.000 1.039 59 T CA 1.697 63.780 62.100 -0.028 0.000 1.150 59 T CB -0.168 68.687 68.868 -0.021 0.000 0.864 59 T HN 0.244 nan 8.240 nan 0.000 0.427 60 R N 0.823 121.297 120.500 -0.043 0.000 2.073 60 R HA -0.130 4.211 4.340 0.001 0.000 0.234 60 R C 1.986 178.246 176.300 -0.067 0.000 1.134 60 R CA 1.872 57.941 56.100 -0.051 0.000 0.952 60 R CB -0.263 30.025 30.300 -0.019 0.000 0.850 60 R HN 0.297 nan 8.270 nan 0.000 0.433 61 D N 0.685 121.064 120.400 -0.034 0.000 2.149 61 D HA -0.196 4.445 4.640 0.001 0.000 0.198 61 D C 1.868 178.088 176.300 -0.133 0.000 0.990 61 D CA 0.897 54.874 54.000 -0.038 0.000 0.839 61 D CB -0.239 40.566 40.800 0.008 0.000 0.948 61 D HN 0.185 nan 8.370 nan 0.000 0.460 62 L N 0.612 121.693 121.223 -0.237 0.000 2.046 62 L HA -0.154 4.186 4.340 0.001 0.000 0.208 62 L C 2.328 178.750 176.870 -0.746 0.000 1.077 62 L CA 1.150 55.703 54.840 -0.478 0.000 0.747 62 L CB -0.250 41.503 42.059 -0.511 0.000 0.896 62 L HN -0.115 nan 8.230 nan 0.000 0.432 63 V N -0.647 118.942 119.914 -0.542 0.000 2.358 63 V HA -0.280 3.841 4.120 0.001 0.000 0.246 63 V C 2.674 178.662 176.094 -0.177 0.000 1.047 63 V CA 1.927 63.968 62.300 -0.432 0.000 1.035 63 V CB -0.745 30.967 31.823 -0.185 0.000 0.658 63 V HN 0.467 nan 8.190 nan 0.000 0.452 64 R N 0.372 120.822 120.500 -0.084 0.000 2.103 64 R HA -0.172 4.169 4.340 0.001 0.000 0.242 64 R C 2.364 178.734 176.300 0.116 0.000 1.142 64 R CA 1.922 58.061 56.100 0.066 0.000 0.960 64 R CB -0.784 29.599 30.300 0.137 0.000 0.858 64 R HN 0.551 nan 8.270 nan 0.000 0.439 65 G N 0.007 108.861 108.800 0.090 0.000 2.418 65 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 65 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 65 G C 1.079 176.034 174.900 0.091 0.000 1.158 65 G CA 0.529 45.706 45.100 0.128 0.000 0.771 65 G HN 0.225 nan 8.290 nan 0.000 0.545 66 F N 1.066 120.995 119.950 -0.034 0.000 2.091 66 F HA -0.033 4.495 4.527 0.001 0.000 0.299 66 F C 2.705 178.479 175.800 -0.043 0.000 1.103 66 F CA 0.409 58.385 58.000 -0.040 0.000 1.228 66 F CB -1.132 37.886 39.000 0.030 0.000 0.984 66 F HN 0.047 nan 8.300 nan 0.000 0.477 67 L N -0.471 120.858 121.223 0.176 0.000 2.046 67 L HA -0.204 4.137 4.340 0.001 0.000 0.208 67 L C 2.669 179.525 176.870 -0.022 0.000 1.077 67 L CA 1.282 56.179 54.840 0.095 0.000 0.747 67 L CB -1.068 41.064 42.059 0.122 0.000 0.896 67 L HN 0.123 nan 8.230 nan 0.000 0.432 68 A N -1.202 121.513 122.820 -0.175 0.000 2.019 68 A HA -0.196 4.125 4.320 0.001 0.000 0.219 68 A C 2.144 179.561 177.584 -0.279 0.000 1.164 68 A CA 1.605 53.384 52.037 -0.431 0.000 0.644 68 A CB -0.929 17.316 19.000 -1.258 0.000 0.805 68 A HN 0.583 nan 8.150 nan 0.000 0.449 69 C N -1.437 117.768 119.300 -0.159 0.000 2.626 69 C HA 0.475 4.936 4.460 0.001 0.000 0.266 69 C C 1.955 176.901 174.990 -0.074 0.000 1.317 69 C CA 0.270 59.223 59.018 -0.108 0.000 1.716 69 C CB -0.952 26.740 27.740 -0.081 0.000 1.819 69 C HN 1.011 nan 8.230 nan 0.000 0.578 70 G N 0.532 109.305 108.800 -0.046 0.000 2.184 70 G HA2 -0.166 3.795 3.960 0.001 0.000 0.206 70 G HA3 -0.166 3.795 3.960 0.001 0.000 0.206 70 G C -0.052 174.855 174.900 0.013 0.000 0.995 70 G CA -0.526 44.562 45.100 -0.020 0.000 0.651 70 G HN 0.340 nan 8.290 nan 0.000 0.511 71 I N 2.384 122.973 120.570 0.032 0.000 2.578 71 I HA 0.210 4.381 4.170 0.001 0.000 0.286 71 I C 0.059 176.231 176.117 0.093 0.000 1.126 71 I CA -0.323 61.017 61.300 0.067 0.000 1.380 71 I CB 0.465 38.515 38.000 0.082 0.000 1.408 71 I HN 0.159 nan 8.210 nan 0.000 0.532 72 D N 10.476 130.924 120.400 0.080 0.000 2.317 72 D HA 0.263 4.904 4.640 0.001 0.000 0.234 72 D C -1.621 174.719 176.300 0.068 0.000 1.112 72 D CA -2.204 51.841 54.000 0.075 0.000 0.840 72 D CB 2.015 42.845 40.800 0.050 0.000 1.078 72 D HN 0.226 nan 8.370 nan 0.000 0.486 73 P HA -0.054 nan 4.420 nan 0.000 0.229 73 P C 0.922 178.238 177.300 0.027 0.000 1.160 73 P CA 0.763 63.892 63.100 0.050 0.000 0.777 73 P CB 0.207 31.938 31.700 0.051 0.000 0.814 74 E N 1.760 121.984 120.200 0.041 0.000 2.347 74 E HA -0.152 4.199 4.350 0.001 0.000 0.196 74 E C 1.714 178.313 176.600 -0.002 0.000 1.008 74 E CA 1.320 57.735 56.400 0.025 0.000 0.852 74 E CB -0.844 28.878 29.700 0.037 0.000 0.783 74 E HN 0.603 nan 8.360 nan 0.000 0.505 75 K N -1.750 118.644 120.400 -0.009 0.000 2.502 75 K HA 0.322 4.643 4.320 0.001 0.000 0.211 75 K C 0.532 177.080 176.600 -0.088 0.000 1.259 75 K CA 0.003 56.268 56.287 -0.037 0.000 0.983 75 K CB 0.989 33.479 32.500 -0.017 0.000 1.054 75 K HN 0.075 nan 8.250 nan 0.000 0.572 76 S N 1.068 116.723 115.700 -0.074 0.000 2.664 76 S HA 0.446 4.917 4.470 0.001 0.000 0.304 76 S C -0.567 173.928 174.600 -0.175 0.000 1.099 76 S CA -0.755 57.356 58.200 -0.149 0.000 1.003 76 S CB 2.408 65.605 63.200 -0.005 0.000 1.092 76 S HN 0.010 nan 8.310 nan 0.000 0.525 77 V N 2.941 122.654 119.914 -0.334 0.000 2.364 77 V HA 0.406 4.526 4.120 0.001 0.000 0.272 77 V C -0.496 175.637 176.094 0.064 0.000 1.036 77 V CA -0.225 61.926 62.300 -0.248 0.000 0.880 77 V CB 0.234 31.672 31.823 -0.642 0.000 0.991 77 V HN 0.639 nan 8.190 nan 0.000 0.460 78 I N 7.075 127.754 120.570 0.180 0.000 2.378 78 I HA 0.662 4.832 4.170 0.001 0.000 0.291 78 I C -0.400 175.956 176.117 0.398 0.000 0.992 78 I CA -0.380 61.098 61.300 0.297 0.000 1.154 78 I CB 1.285 39.429 38.000 0.240 0.000 1.315 78 I HN 0.668 nan 8.210 nan 0.000 0.448 79 F N 4.504 124.563 119.950 0.182 0.000 2.789 79 F HA 0.797 5.325 4.527 0.001 0.000 0.319 79 F C -1.589 174.308 175.800 0.163 0.000 1.168 79 F CA -1.205 56.867 58.000 0.120 0.000 0.934 79 F CB 0.890 39.925 39.000 0.059 0.000 1.375 79 F HN -0.024 nan 8.300 nan 0.000 0.480 80 V N 2.112 122.150 119.914 0.207 0.000 2.417 80 V HA 0.257 4.377 4.120 0.001 0.000 0.291 80 V C 0.925 177.008 176.094 -0.018 0.000 1.024 80 V CA -0.340 61.980 62.300 0.033 0.000 0.861 80 V CB 1.127 32.941 31.823 -0.016 0.000 0.985 80 V HN 1.018 nan 8.190 nan 0.000 0.436 81 Q N 3.314 123.040 119.800 -0.124 0.000 2.062 81 Q HA -0.246 4.095 4.340 0.001 0.000 0.209 81 Q C 2.168 177.669 176.000 -0.830 0.000 0.996 81 Q CA 2.784 58.345 55.803 -0.403 0.000 0.859 81 Q CB -0.028 28.604 28.738 -0.177 0.000 0.920 81 Q HN 0.993 nan 8.270 nan 0.000 0.415 82 S N -1.031 114.063 115.700 -1.010 0.000 2.440 82 S HA -0.103 4.367 4.470 0.001 0.000 0.238 82 S C 1.845 176.120 174.600 -0.543 0.000 1.010 82 S CA 1.057 58.466 58.200 -1.318 0.000 0.972 82 S CB -0.627 62.077 63.200 -0.825 0.000 0.774 82 S HN 0.549 nan 8.310 nan 0.000 0.501 83 G N 0.614 109.228 108.800 -0.309 0.000 2.534 83 G HA2 0.163 4.124 3.960 0.001 0.000 0.217 83 G HA3 0.163 4.124 3.960 0.001 0.000 0.217 83 G C 0.397 175.237 174.900 -0.101 0.000 1.128 83 G CA 0.419 45.445 45.100 -0.124 0.000 0.784 83 G HN 0.510 nan 8.290 nan 0.000 0.542 84 V N 2.128 121.927 119.914 -0.192 0.000 2.218 84 V HA 0.193 4.314 4.120 0.001 0.000 0.261 84 V C 0.865 176.955 176.094 -0.007 0.000 1.142 84 V CA -0.845 61.390 62.300 -0.109 0.000 0.965 84 V CB 0.896 32.629 31.823 -0.151 0.000 1.190 84 V HN 0.089 nan 8.190 nan 0.000 0.478 85 K N 1.896 122.349 120.400 0.087 0.000 2.286 85 K HA -0.191 4.130 4.320 0.001 0.000 0.203 85 K C 1.670 178.390 176.600 0.200 0.000 1.045 85 K CA 1.055 57.474 56.287 0.219 0.000 0.935 85 K CB 0.143 32.731 32.500 0.146 0.000 0.737 85 K HN 0.587 nan 8.250 nan 0.000 0.460 86 E N -0.068 120.214 120.200 0.138 0.000 2.267 86 E HA -0.134 4.216 4.350 0.001 0.000 0.197 86 E C 1.810 178.477 176.600 0.112 0.000 0.998 86 E CA 0.888 57.335 56.400 0.079 0.000 0.830 86 E CB -0.223 29.478 29.700 0.001 0.000 0.751 86 E HN 0.541 nan 8.360 nan 0.000 0.491 87 H N -0.659 118.438 119.070 0.046 0.000 2.357 87 H HA -0.026 4.531 4.556 0.001 0.000 0.301 87 H C 2.063 177.437 175.328 0.076 0.000 1.082 87 H CA 0.786 56.875 56.048 0.068 0.000 1.342 87 H CB 0.063 29.945 29.762 0.199 0.000 1.389 87 H HN 0.251 nan 8.280 nan 0.000 0.511 88 A N 1.308 124.297 122.820 0.282 0.000 1.883 88 A HA -0.235 4.085 4.320 0.001 0.000 0.217 88 A C 2.260 179.814 177.584 -0.050 0.000 1.186 88 A CA 1.873 53.910 52.037 0.001 0.000 0.624 88 A CB -0.523 18.392 19.000 -0.141 0.000 0.822 88 A HN 0.525 nan 8.150 nan 0.000 0.444 89 E N -0.738 119.444 120.200 -0.031 0.000 2.051 89 E HA -0.207 4.144 4.350 0.001 0.000 0.192 89 E C 1.912 178.425 176.600 -0.146 0.000 0.991 89 E CA 1.408 57.765 56.400 -0.071 0.000 0.799 89 E CB -0.207 29.463 29.700 -0.050 0.000 0.748 89 E HN 0.411 nan 8.360 nan 0.000 0.449 90 L N 0.877 121.965 121.223 -0.225 0.000 2.093 90 L HA -0.053 4.288 4.340 0.001 0.000 0.208 90 L C 2.267 178.812 176.870 -0.541 0.000 1.085 90 L CA 2.054 56.598 54.840 -0.493 0.000 0.755 90 L CB -0.803 40.883 42.059 -0.622 0.000 0.904 90 L HN 0.206 nan 8.230 nan 0.000 0.435 91 A N -0.561 122.101 122.820 -0.262 0.000 1.883 91 A HA -0.242 4.078 4.320 0.001 0.000 0.217 91 A C 2.264 179.819 177.584 -0.049 0.000 1.186 91 A CA 2.077 54.054 52.037 -0.099 0.000 0.624 91 A CB -1.103 17.879 19.000 -0.030 0.000 0.822 91 A HN 0.476 nan 8.150 nan 0.000 0.444 92 L N -0.162 121.017 121.223 -0.073 0.000 2.012 92 L HA -0.147 4.194 4.340 0.001 0.000 0.210 92 L C 2.341 179.210 176.870 -0.001 0.000 1.073 92 L CA 1.838 56.657 54.840 -0.035 0.000 0.748 92 L CB -0.503 41.526 42.059 -0.051 0.000 0.891 92 L HN 0.422 nan 8.230 nan 0.000 0.431 93 L N -1.643 119.553 121.223 -0.045 0.000 2.042 93 L HA -0.230 4.111 4.340 0.001 0.000 0.210 93 L C 2.453 179.438 176.870 0.192 0.000 1.076 93 L CA 1.139 55.992 54.840 0.022 0.000 0.749 93 L CB -0.710 41.326 42.059 -0.039 0.000 0.893 93 L HN 0.221 nan 8.230 nan 0.000 0.432 94 F N 0.328 120.319 119.950 0.067 0.000 2.293 94 F HA -0.168 4.359 4.527 0.001 0.000 0.300 94 F C 2.958 178.793 175.800 0.058 0.000 1.086 94 F CA 1.060 59.105 58.000 0.075 0.000 1.375 94 F CB -1.325 37.674 39.000 -0.002 0.000 1.045 94 F HN 0.190 nan 8.300 nan 0.000 0.516 95 S N -0.179 115.651 115.700 0.218 0.000 2.447 95 S HA -0.175 4.295 4.470 0.001 0.000 0.233 95 S C 1.770 176.435 174.600 0.108 0.000 1.006 95 S CA 0.836 59.110 58.200 0.123 0.000 0.957 95 S CB -0.603 62.639 63.200 0.071 0.000 0.773 95 S HN 0.374 nan 8.310 nan 0.000 0.507 96 M N 1.261 120.942 119.600 0.135 0.000 2.562 96 M HA 0.259 4.739 4.480 0.001 0.000 0.257 96 M C 1.713 178.091 176.300 0.131 0.000 1.099 96 M CA 0.881 56.251 55.300 0.117 0.000 1.099 96 M CB -0.769 31.903 32.600 0.120 0.000 1.427 96 M HN 0.581 nan 8.290 nan 0.000 0.489 97 I N -2.511 118.155 120.570 0.159 0.000 4.081 97 I HA 0.303 4.473 4.170 0.001 0.000 0.333 97 I C -0.301 175.859 176.117 0.072 0.000 1.413 97 I CA -0.335 61.046 61.300 0.135 0.000 1.110 97 I CB 0.456 38.582 38.000 0.209 0.000 1.082 97 I HN -0.227 nan 8.210 nan 0.000 0.402 98 V N 1.887 121.834 119.914 0.055 0.000 2.540 98 V HA 0.429 4.550 4.120 0.001 0.000 0.302 98 V C 0.537 176.632 176.094 0.003 0.000 1.035 98 V CA -0.509 61.798 62.300 0.013 0.000 0.873 98 V CB 1.796 33.620 31.823 0.002 0.000 0.992 98 V HN 0.462 nan 8.190 nan 0.000 0.428 99 S N 3.290 118.981 115.700 -0.014 0.000 2.601 99 S HA 0.366 4.836 4.470 0.001 0.000 0.271 99 S C 1.056 175.634 174.600 -0.036 0.000 1.305 99 S CA -0.520 57.669 58.200 -0.019 0.000 1.022 99 S CB 1.618 64.805 63.200 -0.021 0.000 0.940 99 S HN 0.378 nan 8.310 nan 0.000 0.525 100 V N 2.370 122.265 119.914 -0.032 0.000 2.287 100 V HA -0.208 3.913 4.120 0.001 0.000 0.248 100 V C 3.024 179.073 176.094 -0.074 0.000 1.053 100 V CA 2.470 64.741 62.300 -0.049 0.000 1.027 100 V CB -1.605 30.202 31.823 -0.027 0.000 0.646 100 V HN 1.097 nan 8.190 nan 0.000 0.447 101 S N 0.861 116.530 115.700 -0.052 0.000 2.370 101 S HA -0.311 4.159 4.470 0.001 0.000 0.226 101 S C 2.037 176.593 174.600 -0.074 0.000 1.033 101 S CA 1.738 59.906 58.200 -0.054 0.000 1.011 101 S CB -0.559 62.622 63.200 -0.030 0.000 0.852 101 S HN 0.471 nan 8.310 nan 0.000 0.457 102 R N 1.487 121.946 120.500 -0.069 0.000 2.096 102 R HA 0.155 4.496 4.340 0.001 0.000 0.235 102 R C 2.146 178.377 176.300 -0.115 0.000 1.127 102 R CA 1.430 57.486 56.100 -0.074 0.000 0.968 102 R CB -0.985 29.280 30.300 -0.059 0.000 0.861 102 R HN 0.582 nan 8.270 nan 0.000 0.440 103 L N -0.175 120.955 121.223 -0.155 0.000 2.156 103 L HA -0.040 4.301 4.340 0.001 0.000 0.208 103 L C 2.089 178.710 176.870 -0.415 0.000 1.095 103 L CA 1.325 56.016 54.840 -0.249 0.000 0.770 103 L CB -0.408 41.512 42.059 -0.232 0.000 0.914 103 L HN 0.275 nan 8.230 nan 0.000 0.439 104 E N 0.161 120.145 120.200 -0.360 0.000 2.153 104 E HA -0.179 4.172 4.350 0.001 0.000 0.194 104 E C 2.220 178.731 176.600 -0.148 0.000 0.988 104 E CA 0.709 56.893 56.400 -0.361 0.000 0.811 104 E CB -0.007 29.605 29.700 -0.146 0.000 0.746 104 E HN 0.427 nan 8.360 nan 0.000 0.466 105 R N 0.803 121.239 120.500 -0.106 0.000 2.189 105 R HA -0.015 4.326 4.340 0.001 0.000 0.223 105 R C 0.573 176.844 176.300 -0.049 0.000 1.092 105 R CA 0.234 56.304 56.100 -0.049 0.000 0.989 105 R CB -0.210 30.066 30.300 -0.040 0.000 0.876 105 R HN 0.004 nan 8.270 nan 0.000 0.457 106 V N 3.738 123.606 119.914 -0.077 0.000 2.506 106 V HA -0.057 4.063 4.120 0.001 0.000 0.296 106 V C -1.359 174.739 176.094 0.006 0.000 1.004 106 V CA -0.313 61.957 62.300 -0.049 0.000 1.150 106 V CB 0.697 32.467 31.823 -0.089 0.000 0.911 106 V HN 0.082 nan 8.190 nan 0.000 0.476 107 P HA -0.108 nan 4.420 nan 0.000 0.215 107 P C 1.723 179.036 177.300 0.021 0.000 1.157 107 P CA 1.998 65.016 63.100 -0.136 0.000 0.868 107 P CB 0.042 31.458 31.700 -0.472 0.000 0.788 108 T N -2.567 112.042 114.554 0.092 0.000 2.969 108 T HA -0.243 4.108 4.350 0.001 0.000 0.271 108 T C 1.590 176.439 174.700 0.248 0.000 1.127 108 T CA 1.188 63.408 62.100 0.201 0.000 1.102 108 T CB -1.166 67.931 68.868 0.382 0.000 0.855 108 T HN 0.038 nan 8.240 nan 0.000 0.536 109 Y N 1.427 121.786 120.300 0.099 0.000 2.256 109 Y HA 0.067 4.617 4.550 0.001 0.000 0.267 109 Y C 2.869 178.903 175.900 0.223 0.000 1.069 109 Y CA 1.720 59.930 58.100 0.184 0.000 1.070 109 Y CB -0.438 38.063 38.460 0.068 0.000 1.020 109 Y HN -0.046 nan 8.280 nan 0.000 0.476 110 K N 0.697 121.194 120.400 0.162 0.000 2.362 110 K HA -0.139 4.181 4.320 0.001 0.000 0.202 110 K C 2.066 178.656 176.600 -0.016 0.000 1.045 110 K CA 1.648 57.938 56.287 0.005 0.000 0.936 110 K CB -0.820 31.754 32.500 0.123 0.000 0.747 110 K HN 0.758 nan 8.250 nan 0.000 0.467 111 E N -0.655 119.559 120.200 0.023 0.000 2.086 111 E HA 0.073 4.423 4.350 0.001 0.000 0.190 111 E C 1.453 178.049 176.600 -0.005 0.000 0.975 111 E CA 0.592 56.999 56.400 0.011 0.000 0.813 111 E CB -0.514 29.203 29.700 0.027 0.000 0.768 111 E HN 0.506 nan 8.360 nan 0.000 0.457 121 L N 1.873 123.046 121.223 -0.084 0.000 2.928 121 L HA 0.346 4.687 4.340 0.001 0.000 0.246 121 L C 0.829 177.623 176.870 -0.127 0.000 1.239 121 L CA 0.462 55.160 54.840 -0.237 0.000 1.035 121 L CB 0.454 42.101 42.059 -0.686 0.000 1.360 121 L HN 0.159 nan 8.230 nan 0.000 0.529 122 S N -2.354 113.349 115.700 0.004 0.000 2.614 122 S HA 0.044 4.514 4.470 0.001 0.000 0.230 122 S C 0.867 175.538 174.600 0.119 0.000 0.952 122 S CA -0.427 57.809 58.200 0.060 0.000 0.949 122 S CB -0.612 62.613 63.200 0.041 0.000 0.786 122 S HN 0.405 nan 8.310 nan 0.000 0.478 123 T N -1.701 112.941 114.554 0.148 0.000 2.913 123 T HA 0.719 5.070 4.350 0.001 0.000 0.287 123 T C 1.485 176.288 174.700 0.173 0.000 1.008 123 T CA -0.256 61.911 62.100 0.112 0.000 1.067 123 T CB 1.402 70.286 68.868 0.027 0.000 0.996 123 T HN 0.206 nan 8.240 nan 0.000 0.513 124 A N 2.471 125.348 122.820 0.095 0.000 1.917 124 A HA 0.064 4.385 4.320 0.001 0.000 0.219 124 A C 2.475 180.131 177.584 0.119 0.000 1.182 124 A CA 2.049 54.140 52.037 0.091 0.000 0.633 124 A CB -1.718 17.303 19.000 0.036 0.000 0.819 124 A HN 1.147 nan 8.150 nan 0.000 0.448 125 G N -1.671 107.195 108.800 0.110 0.000 2.442 125 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 125 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 125 G C 1.440 176.511 174.900 0.284 0.000 1.141 125 G CA 1.168 46.353 45.100 0.141 0.000 0.763 125 G HN 0.511 nan 8.290 nan 0.000 0.554 126 F N 0.559 120.640 119.950 0.218 0.000 2.259 126 F HA 0.150 4.677 4.527 0.001 0.000 0.298 126 F C 2.216 178.232 175.800 0.360 0.000 1.088 126 F CA 0.718 58.902 58.000 0.305 0.000 1.358 126 F CB -0.085 39.051 39.000 0.226 0.000 1.040 126 F HN 0.103 nan 8.300 nan 0.000 0.505 127 L N 1.186 122.602 121.223 0.321 0.000 2.046 127 L HA -0.101 4.239 4.340 0.001 0.000 0.208 127 L C 1.980 178.850 176.870 -0.001 0.000 1.077 127 L CA 2.039 56.963 54.840 0.140 0.000 0.747 127 L CB -0.860 41.271 42.059 0.119 0.000 0.896 127 L HN 0.357 nan 8.230 nan 0.000 0.432 128 I N -4.261 116.346 120.570 0.063 0.000 3.812 128 I HA -0.012 4.158 4.170 0.001 0.000 0.320 128 I C 2.147 178.329 176.117 0.108 0.000 1.276 128 I CA 0.085 61.416 61.300 0.051 0.000 1.164 128 I CB -0.812 37.212 38.000 0.041 0.000 1.009 128 I HN 0.178 nan 8.210 nan 0.000 0.431 129 Y N 3.783 124.076 120.300 -0.012 0.000 2.102 129 Y HA -0.160 4.391 4.550 0.001 0.000 0.280 129 Y C -0.671 175.327 175.900 0.163 0.000 1.178 129 Y CA 2.408 60.563 58.100 0.091 0.000 1.146 129 Y CB -1.526 36.920 38.460 -0.024 0.000 0.968 129 Y HN 0.242 nan 8.280 nan 0.000 0.504 130 P HA -0.125 nan 4.420 nan 0.000 0.221 130 P C 1.831 179.190 177.300 0.099 0.000 1.150 130 P CA 1.663 64.829 63.100 0.111 0.000 0.800 130 P CB -0.027 31.544 31.700 -0.216 0.000 0.787 131 V N -0.198 119.768 119.914 0.086 0.000 2.358 131 V HA -0.199 3.922 4.120 0.001 0.000 0.246 131 V C 2.352 178.547 176.094 0.169 0.000 1.047 131 V CA 1.428 63.796 62.300 0.114 0.000 1.035 131 V CB -1.256 30.630 31.823 0.105 0.000 0.658 131 V HN 0.062 nan 8.190 nan 0.000 0.452 132 L N 0.238 121.543 121.223 0.137 0.000 2.083 132 L HA -0.204 4.136 4.340 0.001 0.000 0.209 132 L C 2.481 179.509 176.870 0.264 0.000 1.083 132 L CA 2.219 57.142 54.840 0.137 0.000 0.752 132 L CB -0.785 41.262 42.059 -0.020 0.000 0.899 132 L HN 0.425 nan 8.230 nan 0.000 0.433 133 Q N -1.005 118.986 119.800 0.318 0.000 2.167 133 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 133 Q C 2.088 178.224 176.000 0.226 0.000 0.970 133 Q CA 1.434 57.427 55.803 0.316 0.000 0.855 133 Q CB -0.131 28.778 28.738 0.284 0.000 0.911 133 Q HN 0.634 nan 8.270 nan 0.000 0.438 134 A N 0.596 123.521 122.820 0.175 0.000 1.930 134 A HA -0.070 4.250 4.320 0.001 0.000 0.217 134 A C 2.240 179.924 177.584 0.167 0.000 1.175 134 A CA 1.462 53.562 52.037 0.105 0.000 0.627 134 A CB -0.856 18.152 19.000 0.012 0.000 0.815 134 A HN 0.544 nan 8.150 nan 0.000 0.443 135 A N 0.343 123.287 122.820 0.207 0.000 1.858 135 A HA -0.187 4.134 4.320 0.001 0.000 0.216 135 A C 1.778 179.269 177.584 -0.155 0.000 1.190 135 A CA 1.790 53.828 52.037 0.002 0.000 0.617 135 A CB -0.702 18.240 19.000 -0.097 0.000 0.827 135 A HN 0.455 nan 8.150 nan 0.000 0.443 136 D N 0.134 120.522 120.400 -0.021 0.000 2.133 136 D HA -0.195 4.446 4.640 0.001 0.000 0.192 136 D C 1.855 178.225 176.300 0.117 0.000 1.001 136 D CA 1.718 55.739 54.000 0.034 0.000 0.844 136 D CB -0.365 40.672 40.800 0.396 0.000 0.944 136 D HN 0.563 nan 8.370 nan 0.000 0.447 137 I N 0.133 120.780 120.570 0.127 0.000 2.277 137 I HA -0.155 4.016 4.170 0.001 0.000 0.243 137 I C 2.372 178.506 176.117 0.029 0.000 1.094 137 I CA 0.527 61.897 61.300 0.115 0.000 1.393 137 I CB -0.069 37.986 38.000 0.092 0.000 1.078 137 I HN -0.073 nan 8.210 nan 0.000 0.417 138 L N 0.190 121.382 121.223 -0.051 0.000 2.313 138 L HA -0.076 4.264 4.340 0.001 0.000 0.214 138 L C 2.425 179.290 176.870 -0.008 0.000 1.119 138 L CA 0.815 55.590 54.840 -0.107 0.000 0.809 138 L CB -0.184 41.586 42.059 -0.481 0.000 0.933 138 L HN 0.261 nan 8.230 nan 0.000 0.449 139 I N -0.921 119.519 120.570 -0.217 0.000 2.493 139 I HA -0.283 3.887 4.170 0.001 0.000 0.254 139 I C 1.359 177.093 176.117 -0.639 0.000 1.160 139 I CA 1.258 62.301 61.300 -0.427 0.000 1.445 139 I CB 0.211 37.754 38.000 -0.763 0.000 1.086 139 I HN 0.205 nan 8.210 nan 0.000 0.433 140 Y N 1.036 121.190 120.300 -0.243 0.000 2.493 140 Y HA 0.221 4.772 4.550 0.001 0.000 0.275 140 Y C 0.605 176.352 175.900 -0.256 0.000 1.183 140 Y CA -0.556 57.298 58.100 -0.410 0.000 1.258 140 Y CB -0.331 37.674 38.460 -0.759 0.000 1.108 140 Y HN -0.059 nan 8.280 nan 0.000 0.521 141 K N 0.236 120.621 120.400 -0.024 0.000 3.451 141 K HA -0.197 4.124 4.320 0.001 0.000 0.273 141 K C 0.197 176.815 176.600 0.029 0.000 0.944 141 K CA 0.332 56.649 56.287 0.050 0.000 0.734 141 K CB -1.358 31.152 32.500 0.017 0.000 1.437 141 K HN 0.366 nan 8.250 nan 0.000 0.454 142 A N 0.968 123.807 122.820 0.032 0.000 2.407 142 A HA 0.160 4.481 4.320 0.001 0.000 0.248 142 A C 1.030 178.634 177.584 0.033 0.000 1.082 142 A CA -0.153 51.900 52.037 0.027 0.000 0.785 142 A CB 0.332 19.355 19.000 0.038 0.000 1.020 142 A HN 0.483 nan 8.150 nan 0.000 0.489 143 E N 0.816 121.032 120.200 0.027 0.000 2.372 143 E HA 0.228 4.579 4.350 0.001 0.000 0.201 143 E C 0.759 177.372 176.600 0.022 0.000 0.938 143 E CA 0.552 56.968 56.400 0.027 0.000 0.944 143 E CB 0.597 30.313 29.700 0.026 0.000 0.937 143 E HN 0.748 nan 8.360 nan 0.000 0.495 144 G N 0.653 109.463 108.800 0.017 0.000 2.662 144 G HA2 0.504 4.464 3.960 0.001 0.000 0.302 144 G HA3 0.504 4.464 3.960 0.001 0.000 0.302 144 G C -1.275 173.637 174.900 0.020 0.000 1.389 144 G CA -0.402 44.708 45.100 0.016 0.000 0.998 144 G HN -0.045 nan 8.290 nan 0.000 0.502 145 V N 3.737 123.672 119.914 0.035 0.000 2.409 145 V HA 0.418 4.538 4.120 0.001 0.000 0.290 145 V C -2.180 173.956 176.094 0.069 0.000 1.017 145 V CA -1.610 60.721 62.300 0.052 0.000 0.841 145 V CB 2.225 34.089 31.823 0.068 0.000 1.003 145 V HN 0.678 nan 8.190 nan 0.000 0.426 146 P HA 0.293 nan 4.420 nan 0.000 0.271 146 P C -0.720 176.669 177.300 0.149 0.000 1.226 146 P CA 0.245 63.426 63.100 0.135 0.000 0.765 146 P CB 1.446 33.281 31.700 0.225 0.000 0.835 147 V N 0.411 120.382 119.914 0.096 0.000 3.178 147 V HA 0.864 4.985 4.120 0.001 0.000 0.302 147 V C -0.107 176.010 176.094 0.038 0.000 1.262 147 V CA -0.999 61.345 62.300 0.073 0.000 1.030 147 V CB 1.639 33.495 31.823 0.055 0.000 1.074 147 V HN 0.603 nan 8.190 nan 0.000 0.438 148 G N 0.867 109.682 108.800 0.025 0.000 2.476 148 G HA2 0.474 4.435 3.960 0.001 0.000 0.286 148 G HA3 0.474 4.435 3.960 0.001 0.000 0.286 148 G C 0.767 175.673 174.900 0.012 0.000 1.177 148 G CA 0.306 45.412 45.100 0.011 0.000 0.870 148 G HN 1.605 nan 8.290 nan 0.000 0.528 149 E N -0.872 119.333 120.200 0.009 0.000 2.136 149 E HA -0.262 4.088 4.350 0.001 0.000 0.202 149 E C 2.146 178.766 176.600 0.033 0.000 1.019 149 E CA 2.261 58.665 56.400 0.006 0.000 0.819 149 E CB -1.774 27.934 29.700 0.014 0.000 0.739 149 E HN 0.804 nan 8.360 nan 0.000 0.458 150 D N 0.601 121.036 120.400 0.059 0.000 2.133 150 D HA -0.240 4.401 4.640 0.001 0.000 0.192 150 D C 2.094 178.462 176.300 0.114 0.000 1.001 150 D CA 1.596 55.656 54.000 0.100 0.000 0.844 150 D CB -0.786 40.050 40.800 0.061 0.000 0.944 150 D HN 0.364 nan 8.370 nan 0.000 0.447 151 Q N -0.449 119.375 119.800 0.040 0.000 2.444 151 Q HA 0.110 4.451 4.340 0.001 0.000 0.206 151 Q C 2.321 178.353 176.000 0.052 0.000 0.948 151 Q CA 0.177 55.978 55.803 -0.004 0.000 0.946 151 Q CB 0.378 29.093 28.738 -0.037 0.000 1.027 151 Q HN 0.556 nan 8.270 nan 0.000 0.513 152 V N 0.245 120.161 119.914 0.004 0.000 2.380 152 V HA -0.307 3.813 4.120 0.001 0.000 0.251 152 V C 1.450 177.499 176.094 -0.075 0.000 1.063 152 V CA 1.779 64.020 62.300 -0.097 0.000 1.055 152 V CB -0.409 31.256 31.823 -0.262 0.000 0.657 152 V HN 0.338 nan 8.190 nan 0.000 0.455 153 Y N 0.037 120.419 120.300 0.137 0.000 2.274 153 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 153 Y C 2.525 178.536 175.900 0.185 0.000 1.145 153 Y CA 2.112 60.304 58.100 0.152 0.000 1.203 153 Y CB -0.689 37.869 38.460 0.164 0.000 0.984 153 Y HN 0.456 nan 8.280 nan 0.000 0.533 154 H N -1.118 118.063 119.070 0.184 0.000 2.457 154 H HA -0.116 4.441 4.556 0.001 0.000 0.294 154 H C 1.834 177.209 175.328 0.079 0.000 1.064 154 H CA 0.988 57.116 56.048 0.134 0.000 1.330 154 H CB 0.210 30.065 29.762 0.156 0.000 1.395 154 H HN 0.271 nan 8.280 nan 0.000 0.541 155 I N 0.884 121.558 120.570 0.175 0.000 2.286 155 I HA -0.159 4.012 4.170 0.001 0.000 0.245 155 I C 2.465 178.606 176.117 0.040 0.000 1.104 155 I CA 0.931 62.281 61.300 0.083 0.000 1.397 155 I CB -0.782 37.249 38.000 0.051 0.000 1.072 155 I HN 0.195 nan 8.210 nan 0.000 0.417 156 E N 1.475 121.699 120.200 0.039 0.000 2.110 156 E HA -0.224 4.127 4.350 0.001 0.000 0.193 156 E C 2.045 178.649 176.600 0.007 0.000 0.988 156 E CA 1.080 57.491 56.400 0.018 0.000 0.804 156 E CB -0.375 29.339 29.700 0.024 0.000 0.745 156 E HN 0.298 nan 8.360 nan 0.000 0.458 157 L N 0.210 121.442 121.223 0.015 0.000 2.027 157 L HA -0.096 4.244 4.340 0.001 0.000 0.206 157 L C 2.110 178.935 176.870 -0.074 0.000 1.074 157 L CA 2.339 57.161 54.840 -0.031 0.000 0.745 157 L CB -1.241 40.790 42.059 -0.047 0.000 0.898 157 L HN 0.110 nan 8.230 nan 0.000 0.433 158 T N 0.154 114.671 114.554 -0.061 0.000 2.699 158 T HA -0.241 4.110 4.350 0.001 0.000 0.268 158 T C 1.945 176.557 174.700 -0.147 0.000 1.036 158 T CA 2.016 64.046 62.100 -0.117 0.000 1.147 158 T CB -0.247 68.592 68.868 -0.049 0.000 0.862 158 T HN 0.420 nan 8.240 nan 0.000 0.446 159 R N 0.831 121.283 120.500 -0.079 0.000 2.075 159 R HA -0.032 4.309 4.340 0.001 0.000 0.232 159 R C 2.559 178.815 176.300 -0.074 0.000 1.126 159 R CA 1.304 57.366 56.100 -0.063 0.000 0.963 159 R CB -0.211 30.073 30.300 -0.028 0.000 0.858 159 R HN 0.537 nan 8.270 nan 0.000 0.435 160 E N 0.792 120.946 120.200 -0.075 0.000 2.077 160 E HA -0.171 4.180 4.350 0.001 0.000 0.193 160 E C 2.040 178.576 176.600 -0.105 0.000 0.989 160 E CA 1.103 57.459 56.400 -0.073 0.000 0.800 160 E CB -0.128 29.534 29.700 -0.063 0.000 0.746 160 E HN 0.312 nan 8.360 nan 0.000 0.452 161 I N 1.243 121.700 120.570 -0.189 0.000 2.163 161 I HA -0.308 3.863 4.170 0.001 0.000 0.243 161 I C 2.606 178.548 176.117 -0.292 0.000 1.085 161 I CA 1.055 62.163 61.300 -0.320 0.000 1.347 161 I CB -0.396 37.248 38.000 -0.594 0.000 1.044 161 I HN 0.095 nan 8.210 nan 0.000 0.408 162 A N 0.931 123.571 122.820 -0.301 0.000 1.873 162 A HA -0.250 4.070 4.320 0.001 0.000 0.218 162 A C 2.418 180.057 177.584 0.092 0.000 1.193 162 A CA 1.813 53.762 52.037 -0.147 0.000 0.629 162 A CB -0.708 18.227 19.000 -0.109 0.000 0.826 162 A HN 0.322 nan 8.150 nan 0.000 0.447 163 R N -1.400 119.127 120.500 0.044 0.000 2.091 163 R HA -0.152 4.189 4.340 0.001 0.000 0.238 163 R C 2.489 178.861 176.300 0.120 0.000 1.136 163 R CA 1.652 57.802 56.100 0.083 0.000 0.959 163 R CB -0.308 30.005 30.300 0.022 0.000 0.856 163 R HN 0.461 nan 8.270 nan 0.000 0.437 164 R N 0.491 121.036 120.500 0.076 0.000 2.081 164 R HA -0.138 4.203 4.340 0.001 0.000 0.235 164 R C 1.912 178.332 176.300 0.199 0.000 1.131 164 R CA 1.462 57.617 56.100 0.092 0.000 0.960 164 R CB -0.710 29.611 30.300 0.035 0.000 0.856 164 R HN 0.152 nan 8.270 nan 0.000 0.436 165 F N 1.226 121.249 119.950 0.122 0.000 2.075 165 F HA -0.197 4.331 4.527 0.001 0.000 0.297 165 F C 1.725 177.704 175.800 0.297 0.000 1.113 165 F CA 1.891 60.067 58.000 0.293 0.000 1.218 165 F CB -0.481 38.735 39.000 0.361 0.000 0.984 165 F HN 0.097 nan 8.300 nan 0.000 0.472 166 N N -0.442 118.601 118.700 0.572 0.000 2.094 166 N HA -0.280 4.461 4.740 0.001 0.000 0.191 166 N C 1.741 177.356 175.510 0.175 0.000 1.023 166 N CA 1.809 55.087 53.050 0.381 0.000 0.857 166 N CB -1.070 37.602 38.487 0.307 0.000 1.013 166 N HN 0.536 nan 8.380 nan 0.000 0.426 167 Y N 1.318 121.635 120.300 0.029 0.000 2.133 167 Y HA -0.028 4.522 4.550 0.001 0.000 0.287 167 Y C 2.177 177.968 175.900 -0.180 0.000 1.134 167 Y CA 1.347 59.412 58.100 -0.058 0.000 1.133 167 Y CB -0.473 37.954 38.460 -0.055 0.000 0.987 167 Y HN -0.045 nan 8.280 nan 0.000 0.502 168 L N -1.229 119.810 121.223 -0.306 0.000 2.131 168 L HA -0.196 4.145 4.340 0.001 0.000 0.210 168 L C 1.016 177.298 176.870 -0.980 0.000 1.092 168 L CA 1.224 55.599 54.840 -0.774 0.000 0.759 168 L CB -0.424 40.977 42.059 -1.096 0.000 0.903 168 L HN 0.314 nan 8.230 nan 0.000 0.435 169 Y N -2.044 118.067 120.300 -0.314 0.000 2.941 169 Y HA 0.349 4.900 4.550 0.001 0.000 0.133 169 Y C 0.233 176.027 175.900 -0.177 0.000 0.874 169 Y CA -0.929 56.985 58.100 -0.309 0.000 1.843 169 Y CB -0.018 38.109 38.460 -0.556 0.000 1.233 169 Y HN -0.181 nan 8.280 nan 0.000 0.325 170 D N -1.035 119.419 120.400 0.091 0.000 2.570 170 D HA 0.199 4.840 4.640 0.001 0.000 0.244 170 D C -1.648 174.749 176.300 0.161 0.000 1.178 170 D CA -0.680 53.369 54.000 0.081 0.000 0.881 170 D CB 1.711 42.549 40.800 0.063 0.000 1.453 170 D HN 0.209 nan 8.370 nan 0.000 0.447 171 E N 1.288 121.552 120.200 0.107 0.000 2.003 171 E HA 0.283 4.634 4.350 0.001 0.000 0.279 171 E C -0.239 176.397 176.600 0.059 0.000 1.132 171 E CA -0.091 56.381 56.400 0.120 0.000 0.888 171 E CB 0.453 30.200 29.700 0.079 0.000 1.056 171 E HN 0.237 nan 8.360 nan 0.000 0.399 172 V N 4.977 124.914 119.914 0.038 0.000 3.307 172 V HA 0.170 4.290 4.120 0.001 0.000 0.244 172 V C -0.165 175.675 176.094 -0.424 0.000 1.196 172 V CA 0.178 62.309 62.300 -0.282 0.000 1.132 172 V CB 0.115 31.603 31.823 -0.558 0.000 0.875 172 V HN 0.481 nan 8.190 nan 0.000 0.468 173 F N 1.565 121.534 119.950 0.031 0.000 2.469 173 F HA 0.646 5.174 4.527 0.001 0.000 0.332 173 F C -2.300 173.503 175.800 0.005 0.000 1.103 173 F CA -3.026 54.964 58.000 -0.017 0.000 0.979 173 F CB 0.797 39.762 39.000 -0.058 0.000 1.137 173 F HN -0.059 nan 8.300 nan 0.000 0.463 174 P HA 0.162 nan 4.420 nan 0.000 0.274 174 P C -1.091 176.272 177.300 0.104 0.000 1.237 174 P CA -0.546 62.624 63.100 0.116 0.000 0.793 174 P CB 0.655 32.402 31.700 0.078 0.000 0.977 175 E N 2.274 122.514 120.200 0.066 0.000 2.130 175 E HA 0.234 4.585 4.350 0.001 0.000 0.284 175 E C -1.916 174.700 176.600 0.026 0.000 1.018 175 E CA -1.697 54.724 56.400 0.035 0.000 0.817 175 E CB 0.278 29.994 29.700 0.028 0.000 1.078 175 E HN 0.399 nan 8.360 nan 0.000 0.396 176 P HA 0.133 nan 4.420 nan 0.000 0.276 176 P C -0.787 176.522 177.300 0.016 0.000 1.244 176 P CA -0.324 62.788 63.100 0.020 0.000 0.801 176 P CB 1.199 32.910 31.700 0.019 0.000 1.006 177 E N 0.005 120.216 120.200 0.018 0.000 2.277 177 E HA 0.606 4.957 4.350 0.001 0.000 0.266 177 E C -0.671 175.940 176.600 0.018 0.000 0.901 177 E CA -1.251 55.157 56.400 0.014 0.000 0.782 177 E CB 2.070 31.777 29.700 0.012 0.000 1.228 177 E HN 0.462 nan 8.360 nan 0.000 0.424 178 A N 2.318 125.146 122.820 0.012 0.000 2.388 178 A HA 0.394 4.715 4.320 0.001 0.000 0.257 178 A C -0.156 177.438 177.584 0.016 0.000 1.095 178 A CA -0.240 51.807 52.037 0.016 0.000 0.791 178 A CB 0.026 19.027 19.000 0.002 0.000 1.029 178 A HN 0.577 nan 8.150 nan 0.000 0.489 179 I N 3.598 124.184 120.570 0.027 0.000 2.388 179 I HA 0.167 4.338 4.170 0.001 0.000 0.281 179 I C -0.565 175.570 176.117 0.029 0.000 1.046 179 I CA -0.109 61.207 61.300 0.027 0.000 1.187 179 I CB 0.654 38.676 38.000 0.036 0.000 1.351 179 I HN 0.509 nan 8.210 nan 0.000 0.472 180 L N 4.711 125.943 121.223 0.015 0.000 2.416 180 L HA 0.213 4.553 4.340 0.001 0.000 0.272 180 L C 0.701 177.577 176.870 0.010 0.000 1.161 180 L CA -0.027 54.820 54.840 0.010 0.000 0.845 180 L CB 0.609 42.667 42.059 -0.002 0.000 1.119 180 L HN 0.528 nan 8.230 nan 0.000 0.464 181 S N 1.443 117.148 115.700 0.009 0.000 2.531 181 S HA 0.214 4.685 4.470 0.001 0.000 0.279 181 S C 1.158 175.751 174.600 -0.011 0.000 1.305 181 S CA -0.217 57.982 58.200 -0.002 0.000 1.058 181 S CB 1.496 64.689 63.200 -0.012 0.000 0.899 181 S HN 0.739 nan 8.310 nan 0.000 0.493 182 R N 2.078 122.568 120.500 -0.017 0.000 2.173 182 R HA 0.241 4.582 4.340 0.001 0.000 0.208 182 R C 0.794 177.074 176.300 -0.032 0.000 1.035 182 R CA 0.503 56.591 56.100 -0.021 0.000 1.004 182 R CB -0.940 29.348 30.300 -0.021 0.000 0.917 182 R HN 0.580 nan 8.270 nan 0.000 0.462 183 V N 3.793 123.679 119.914 -0.047 0.000 2.539 183 V HA 0.111 4.232 4.120 0.001 0.000 0.300 183 V C -1.916 174.143 176.094 -0.058 0.000 1.019 183 V CA -1.157 61.103 62.300 -0.068 0.000 1.160 183 V CB 0.713 32.480 31.823 -0.094 0.000 0.901 183 V HN 0.495 nan 8.190 nan 0.000 0.481 184 P HA 0.217 nan 4.420 nan 0.000 0.278 184 P C -0.311 176.958 177.300 -0.051 0.000 1.238 184 P CA -0.553 62.524 63.100 -0.037 0.000 0.794 184 P CB 0.584 32.270 31.700 -0.023 0.000 0.955 185 K N 1.483 121.863 120.400 -0.033 0.000 2.448 185 K HA 0.111 4.432 4.320 0.001 0.000 0.278 185 K C 0.275 176.851 176.600 -0.039 0.000 1.009 185 K CA -0.390 55.873 56.287 -0.040 0.000 0.995 185 K CB -0.285 32.205 32.500 -0.016 0.000 0.917 185 K HN 0.406 nan 8.250 nan 0.000 0.481 186 L N 5.412 126.589 121.223 -0.078 0.000 2.289 186 L HA 0.428 4.769 4.340 0.001 0.000 0.285 186 L C -1.793 175.072 176.870 -0.009 0.000 1.049 186 L CA -2.005 52.783 54.840 -0.088 0.000 0.804 186 L CB 1.056 42.963 42.059 -0.253 0.000 1.195 186 L HN 0.559 nan 8.230 nan 0.000 0.428 187 P HA 0.285 nan 4.420 nan 0.000 0.289 187 P C -0.294 177.128 177.300 0.205 0.000 1.299 187 P CA -0.511 62.673 63.100 0.140 0.000 0.766 187 P CB 0.436 32.227 31.700 0.152 0.000 1.226 188 G N -1.201 107.687 108.800 0.147 0.000 2.599 188 G HA2 0.294 4.254 3.960 0.001 0.000 0.264 188 G HA3 0.294 4.254 3.960 0.001 0.000 0.264 188 G C 1.055 176.023 174.900 0.112 0.000 1.200 188 G CA 0.036 45.219 45.100 0.139 0.000 0.896 188 G HN 0.567 nan 8.290 nan 0.000 0.536 189 T N -2.365 112.220 114.554 0.051 0.000 3.098 189 T HA -0.079 4.272 4.350 0.001 0.000 0.266 189 T C 0.712 175.353 174.700 -0.098 0.000 1.145 189 T CA 1.296 63.332 62.100 -0.107 0.000 1.092 189 T CB -0.099 68.729 68.868 -0.067 0.000 0.908 189 T HN 0.541 nan 8.240 nan 0.000 0.526 190 D N -0.499 119.878 120.400 -0.038 0.000 2.957 190 D HA 0.382 5.022 4.640 0.001 0.000 0.352 190 D C 1.318 177.596 176.300 -0.037 0.000 1.352 190 D CA -0.267 53.706 54.000 -0.045 0.000 0.831 190 D CB -0.133 40.643 40.800 -0.040 0.000 1.147 190 D HN 0.295 nan 8.370 nan 0.000 0.467 191 G N 1.639 110.427 108.800 -0.020 0.000 3.163 191 G HA2 -0.415 3.545 3.960 0.001 0.000 0.227 191 G HA3 -0.415 3.545 3.960 0.001 0.000 0.227 191 G C 0.617 175.528 174.900 0.018 0.000 1.300 191 G CA 0.512 45.613 45.100 0.001 0.000 0.867 191 G HN 0.746 nan 8.290 nan 0.000 0.533 192 R N 1.352 121.846 120.500 -0.011 0.000 2.726 192 R HA 0.615 4.956 4.340 0.001 0.000 0.272 192 R C 0.761 177.119 176.300 0.097 0.000 1.097 192 R CA -0.046 56.055 56.100 0.002 0.000 1.198 192 R CB 0.589 30.809 30.300 -0.133 0.000 1.114 192 R HN 0.440 nan 8.270 nan 0.000 0.550 193 K N 0.616 121.106 120.400 0.150 0.000 2.542 193 K HA -0.085 4.236 4.320 0.001 0.000 0.276 193 K C -0.162 176.560 176.600 0.204 0.000 0.963 193 K CA 0.377 56.764 56.287 0.167 0.000 0.975 193 K CB 0.419 33.024 32.500 0.174 0.000 0.901 193 K HN 0.453 nan 8.250 nan 0.000 0.506 194 M N 3.211 122.862 119.600 0.085 0.000 2.184 194 M HA 0.054 4.535 4.480 0.001 0.000 0.351 194 M C -0.513 175.783 176.300 -0.007 0.000 1.395 194 M CA 0.241 55.556 55.300 0.026 0.000 1.117 194 M CB 0.952 33.486 32.600 -0.109 0.000 1.708 194 M HN 0.692 nan 8.290 nan 0.000 0.468 195 S N 2.309 117.975 115.700 -0.057 0.000 2.537 195 S HA 0.395 4.866 4.470 0.001 0.000 0.271 195 S C -0.027 174.489 174.600 -0.139 0.000 1.148 195 S CA -1.130 56.955 58.200 -0.192 0.000 0.868 195 S CB 1.869 64.769 63.200 -0.501 0.000 1.115 195 S HN 0.755 nan 8.310 nan 0.000 0.461 196 K N 1.287 121.641 120.400 -0.076 0.000 2.147 196 K HA -0.087 4.234 4.320 0.001 0.000 0.205 196 K C 2.137 178.715 176.600 -0.038 0.000 1.049 196 K CA 1.698 57.975 56.287 -0.018 0.000 0.936 196 K CB -0.328 32.178 32.500 0.010 0.000 0.722 196 K HN 0.796 nan 8.250 nan 0.000 0.446 197 S N 0.274 115.901 115.700 -0.122 0.000 2.447 197 S HA -0.127 4.344 4.470 0.001 0.000 0.233 197 S C 1.430 176.052 174.600 0.037 0.000 1.006 197 S CA 0.706 58.858 58.200 -0.080 0.000 0.957 197 S CB -0.359 62.765 63.200 -0.127 0.000 0.773 197 S HN 0.241 nan 8.310 nan 0.000 0.507 198 Y N 1.904 122.214 120.300 0.018 0.000 2.490 198 Y HA 0.427 4.977 4.550 0.001 0.000 0.281 198 Y C 1.960 177.866 175.900 0.010 0.000 1.174 198 Y CA -1.268 56.838 58.100 0.011 0.000 1.295 198 Y CB -1.096 37.369 38.460 0.008 0.000 1.062 198 Y HN 0.357 nan 8.280 nan 0.000 0.522 199 G N 2.005 110.886 108.800 0.135 0.000 2.321 199 G HA2 -0.382 3.578 3.960 0.001 0.000 0.287 199 G HA3 -0.382 3.578 3.960 0.001 0.000 0.287 199 G C 0.430 175.380 174.900 0.083 0.000 1.018 199 G CA 0.717 45.869 45.100 0.087 0.000 0.855 199 G HN 0.550 nan 8.290 nan 0.000 0.507 200 N N -0.596 118.166 118.700 0.104 0.000 2.328 200 N HA 0.328 5.069 4.740 0.001 0.000 0.247 200 N C 0.154 175.700 175.510 0.060 0.000 1.165 200 N CA -0.490 52.610 53.050 0.084 0.000 0.873 200 N CB 0.260 38.817 38.487 0.116 0.000 1.125 200 N HN 0.423 nan 8.380 nan 0.000 0.513 201 I N 0.406 121.004 120.570 0.047 0.000 2.648 201 I HA 0.441 4.611 4.170 0.001 0.000 0.304 201 I C -0.302 175.849 176.117 0.057 0.000 1.009 201 I CA -1.117 60.191 61.300 0.014 0.000 1.114 201 I CB 2.038 40.069 38.000 0.051 0.000 1.293 201 I HN -0.088 nan 8.210 nan 0.000 0.449 202 I N 4.692 125.301 120.570 0.065 0.000 2.439 202 I HA 0.256 4.427 4.170 0.001 0.000 0.283 202 I C -0.644 175.581 176.117 0.180 0.000 1.023 202 I CA -0.727 60.645 61.300 0.120 0.000 1.100 202 I CB 1.219 39.303 38.000 0.141 0.000 1.238 202 I HN 0.484 nan 8.210 nan 0.000 0.445 203 N N 5.804 124.607 118.700 0.173 0.000 2.508 203 N HA 0.232 4.972 4.740 0.001 0.000 0.264 203 N C 1.140 176.788 175.510 0.230 0.000 1.216 203 N CA -0.229 52.935 53.050 0.191 0.000 0.943 203 N CB 1.682 40.232 38.487 0.104 0.000 1.113 203 N HN 0.565 nan 8.380 nan 0.000 0.447 204 L N 0.552 121.933 121.223 0.264 0.000 2.127 204 L HA -0.122 4.218 4.340 0.001 0.000 0.211 204 L C 1.457 178.617 176.870 0.484 0.000 1.089 204 L CA 1.201 56.262 54.840 0.368 0.000 0.757 204 L CB -0.144 42.147 42.059 0.388 0.000 0.899 204 L HN 0.616 nan 8.230 nan 0.000 0.434 205 E N 0.516 120.841 120.200 0.207 0.000 2.311 205 E HA 0.122 4.473 4.350 0.001 0.000 0.198 205 E C 0.394 176.950 176.600 -0.073 0.000 1.115 205 E CA -0.346 56.055 56.400 0.002 0.000 1.140 205 E CB 0.178 29.652 29.700 -0.376 0.000 1.204 205 E HN 0.316 nan 8.360 nan 0.000 0.446 206 I N 0.663 121.257 120.570 0.041 0.000 2.886 206 I HA 0.098 4.268 4.170 0.001 0.000 0.299 206 I C 0.411 176.316 176.117 -0.352 0.000 1.044 206 I CA -0.271 60.990 61.300 -0.065 0.000 1.310 206 I CB 0.960 39.004 38.000 0.074 0.000 1.441 206 I HN 0.124 nan 8.210 nan 0.000 0.578 207 S N 3.398 118.903 115.700 -0.324 0.000 2.693 207 S HA 0.270 4.741 4.470 0.001 0.000 0.276 207 S C 0.702 175.075 174.600 -0.378 0.000 1.192 207 S CA -0.557 57.363 58.200 -0.468 0.000 0.994 207 S CB 1.532 64.568 63.200 -0.273 0.000 1.012 207 S HN 0.734 nan 8.310 nan 0.000 0.550 208 E N 0.325 120.302 120.200 -0.372 0.000 2.110 208 E HA -0.147 4.204 4.350 0.001 0.000 0.193 208 E C 2.023 178.600 176.600 -0.038 0.000 0.988 208 E CA 1.129 57.465 56.400 -0.106 0.000 0.804 208 E CB -0.133 29.551 29.700 -0.027 0.000 0.745 208 E HN 0.574 nan 8.360 nan 0.000 0.458 209 K N 0.848 121.207 120.400 -0.069 0.000 2.057 209 K HA -0.138 4.182 4.320 0.001 0.000 0.206 209 K C 2.162 178.743 176.600 -0.031 0.000 1.050 209 K CA 1.590 57.854 56.287 -0.039 0.000 0.935 209 K CB -0.217 32.255 32.500 -0.048 0.000 0.715 209 K HN 0.203 nan 8.250 nan 0.000 0.439 210 E N 0.078 120.249 120.200 -0.047 0.000 2.106 210 E HA -0.061 4.290 4.350 0.001 0.000 0.192 210 E C 2.024 178.625 176.600 0.001 0.000 0.984 210 E CA 1.233 57.616 56.400 -0.028 0.000 0.806 210 E CB -0.436 29.238 29.700 -0.042 0.000 0.750 210 E HN 0.464 nan 8.360 nan 0.000 0.458 211 L N 1.327 122.563 121.223 0.022 0.000 2.027 211 L HA -0.074 4.266 4.340 0.001 0.000 0.206 211 L C 2.626 179.517 176.870 0.035 0.000 1.074 211 L CA 2.813 57.692 54.840 0.066 0.000 0.745 211 L CB -1.122 41.036 42.059 0.165 0.000 0.898 211 L HN 0.361 nan 8.230 nan 0.000 0.433 212 E N -1.072 119.146 120.200 0.030 0.000 2.070 212 E HA -0.298 4.053 4.350 0.001 0.000 0.197 212 E C 2.177 178.779 176.600 0.003 0.000 1.004 212 E CA 1.709 58.119 56.400 0.017 0.000 0.805 212 E CB -0.447 29.262 29.700 0.016 0.000 0.744 212 E HN 0.778 nan 8.360 nan 0.000 0.451 213 Q N -1.143 118.656 119.800 -0.001 0.000 2.123 213 Q HA -0.038 4.303 4.340 0.001 0.000 0.199 213 Q C 2.682 178.675 176.000 -0.011 0.000 0.966 213 Q CA 1.630 57.429 55.803 -0.007 0.000 0.845 213 Q CB -0.934 27.799 28.738 -0.009 0.000 0.907 213 Q HN 0.803 nan 8.270 nan 0.000 0.439 214 T N 1.199 115.749 114.554 -0.007 0.000 2.746 214 T HA -0.029 4.322 4.350 0.001 0.000 0.267 214 T C 1.819 176.497 174.700 -0.036 0.000 1.039 214 T CA 1.353 63.446 62.100 -0.012 0.000 1.142 214 T CB -0.295 68.579 68.868 0.009 0.000 0.866 214 T HN 0.356 nan 8.240 nan 0.000 0.444 215 I N 0.582 121.130 120.570 -0.037 0.000 2.315 215 I HA -0.088 4.083 4.170 0.001 0.000 0.248 215 I C 2.155 178.236 176.117 -0.061 0.000 1.117 215 I CA 1.065 62.324 61.300 -0.068 0.000 1.404 215 I CB -0.334 37.630 38.000 -0.061 0.000 1.071 215 I HN 0.199 nan 8.210 nan 0.000 0.419 216 L N 0.730 121.932 121.223 -0.035 0.000 2.109 216 L HA -0.127 4.214 4.340 0.001 0.000 0.207 216 L C 2.561 179.412 176.870 -0.032 0.000 1.086 216 L CA 1.031 55.856 54.840 -0.025 0.000 0.760 216 L CB -0.470 41.582 42.059 -0.011 0.000 0.910 216 L HN 0.332 nan 8.230 nan 0.000 0.437 217 R N -0.003 120.476 120.500 -0.036 0.000 2.310 217 R HA 0.084 4.425 4.340 0.001 0.000 0.202 217 R C 0.916 177.184 176.300 -0.054 0.000 0.933 217 R CA -0.147 55.930 56.100 -0.037 0.000 1.054 217 R CB -0.081 30.203 30.300 -0.028 0.000 0.985 217 R HN 0.213 nan 8.270 nan 0.000 0.489 218 M N 1.913 121.466 119.600 -0.078 0.000 2.252 218 M HA 0.016 4.496 4.480 0.001 0.000 0.329 218 M C 0.075 176.313 176.300 -0.103 0.000 1.101 218 M CA -0.030 55.199 55.300 -0.119 0.000 1.117 218 M CB 0.686 33.172 32.600 -0.191 0.000 1.563 218 M HN 0.175 nan 8.290 nan 0.000 0.445 219 M N 4.125 123.660 119.600 -0.109 0.000 2.239 219 M HA 0.161 4.642 4.480 0.001 0.000 0.348 219 M C -0.287 175.968 176.300 -0.075 0.000 1.239 219 M CA 0.513 55.765 55.300 -0.080 0.000 1.114 219 M CB 0.638 33.195 32.600 -0.071 0.000 1.641 219 M HN 0.724 nan 8.290 nan 0.000 0.453 220 T N 0.460 114.981 114.554 -0.054 0.000 2.905 220 T HA 0.439 4.790 4.350 0.001 0.000 0.283 220 T C -0.542 174.133 174.700 -0.042 0.000 1.031 220 T CA -1.085 60.990 62.100 -0.043 0.000 1.002 220 T CB 0.780 69.622 68.868 -0.043 0.000 1.200 220 T HN 0.641 nan 8.240 nan 0.000 0.560 221 D N 1.495 121.866 120.400 -0.047 0.000 2.451 221 D HA 0.156 4.797 4.640 0.001 0.000 0.254 221 D C -1.472 174.793 176.300 -0.058 0.000 1.204 221 D CA -1.731 52.234 54.000 -0.057 0.000 0.896 221 D CB 0.864 41.609 40.800 -0.091 0.000 1.136 221 D HN 0.190 nan 8.370 nan 0.000 0.499 222 P HA -0.084 nan 4.420 nan 0.000 0.223 222 P C 0.864 178.134 177.300 -0.051 0.000 1.144 222 P CA 1.028 64.100 63.100 -0.046 0.000 0.783 222 P CB 0.140 31.817 31.700 -0.039 0.000 0.771 223 A N 0.242 123.026 122.820 -0.060 0.000 1.972 223 A HA -0.147 4.174 4.320 0.001 0.000 0.219 223 A C 1.553 179.095 177.584 -0.070 0.000 1.169 223 A CA 0.939 52.936 52.037 -0.066 0.000 0.635 223 A CB -0.782 18.169 19.000 -0.082 0.000 0.810 223 A HN 0.140 nan 8.150 nan 0.000 0.446 224 R N 0.508 120.963 120.500 -0.075 0.000 4.556 224 R HA 0.216 4.556 4.340 0.001 0.000 0.197 224 R C 0.705 176.970 176.300 -0.058 0.000 1.791 224 R CA -0.155 55.900 56.100 -0.075 0.000 1.526 224 R CB -0.103 30.146 30.300 -0.085 0.000 1.410 224 R HN 0.311 nan 8.270 nan 0.000 0.826 225 V N 0.798 120.681 119.914 -0.051 0.000 2.332 225 V HA -0.236 3.884 4.120 0.001 0.000 0.248 225 V C 1.211 177.281 176.094 -0.040 0.000 1.055 225 V CA 1.840 64.115 62.300 -0.042 0.000 1.038 225 V CB -0.312 31.488 31.823 -0.037 0.000 0.651 225 V HN 0.520 nan 8.190 nan 0.000 0.450 226 R N -1.617 118.858 120.500 -0.043 0.000 2.919 226 R HA 0.453 4.794 4.340 0.001 0.000 0.260 226 R C 1.221 177.494 176.300 -0.045 0.000 1.067 226 R CA -1.051 55.025 56.100 -0.039 0.000 1.003 226 R CB 0.736 31.015 30.300 -0.035 0.000 1.192 226 R HN -0.197 nan 8.270 nan 0.000 0.488 227 R N 0.934 121.410 120.500 -0.040 0.000 2.091 227 R HA -0.108 4.232 4.340 0.001 0.000 0.238 227 R C 1.675 177.943 176.300 -0.053 0.000 1.136 227 R CA 2.472 58.546 56.100 -0.044 0.000 0.959 227 R CB -0.565 29.716 30.300 -0.032 0.000 0.856 227 R HN 0.751 nan 8.270 nan 0.000 0.437 228 S N -0.087 115.585 115.700 -0.047 0.000 2.515 228 S HA -0.014 4.457 4.470 0.001 0.000 0.231 228 S C 0.035 174.598 174.600 -0.061 0.000 0.987 228 S CA -0.019 58.150 58.200 -0.051 0.000 0.936 228 S CB 0.019 63.194 63.200 -0.040 0.000 0.766 228 S HN 0.049 nan 8.310 nan 0.000 0.528 229 D N 4.458 124.819 120.400 -0.065 0.000 2.317 229 D HA 0.351 4.991 4.640 0.001 0.000 0.252 229 D C -2.314 173.928 176.300 -0.098 0.000 1.174 229 D CA -1.739 52.217 54.000 -0.074 0.000 0.866 229 D CB 1.202 41.962 40.800 -0.067 0.000 1.127 229 D HN 0.269 nan 8.370 nan 0.000 0.467 230 P HA 0.213 nan 4.420 nan 0.000 0.272 230 P C 0.081 177.281 177.300 -0.166 0.000 1.230 230 P CA -0.409 62.600 63.100 -0.151 0.000 0.788 230 P CB 1.166 32.775 31.700 -0.153 0.000 0.949 231 G N 0.847 109.514 108.800 -0.220 0.000 2.932 231 G HA2 0.395 4.356 3.960 0.001 0.000 0.283 231 G HA3 0.395 4.356 3.960 0.001 0.000 0.283 231 G C -1.062 173.639 174.900 -0.331 0.000 1.336 231 G CA -0.462 44.500 45.100 -0.231 0.000 1.056 231 G HN 0.569 nan 8.290 nan 0.000 0.522 232 N N -0.078 118.430 118.700 -0.320 0.000 2.531 232 N HA 0.372 5.113 4.740 0.001 0.000 0.268 232 N C -2.017 173.240 175.510 -0.421 0.000 1.023 232 N CA -2.019 50.783 53.050 -0.414 0.000 0.896 232 N CB 2.559 40.901 38.487 -0.242 0.000 1.233 232 N HN -0.071 nan 8.380 nan 0.000 0.512 233 P HA -0.096 nan 4.420 nan 0.000 0.219 233 P C 0.770 177.931 177.300 -0.231 0.000 1.146 233 P CA 1.040 63.761 63.100 -0.632 0.000 0.808 233 P CB 0.491 31.295 31.700 -1.494 0.000 0.779 234 E N -0.325 119.808 120.200 -0.110 0.000 2.209 234 E HA -0.154 4.197 4.350 0.001 0.000 0.196 234 E C 0.633 177.316 176.600 0.139 0.000 0.993 234 E CA 1.034 57.544 56.400 0.184 0.000 0.819 234 E CB -1.011 28.804 29.700 0.191 0.000 0.745 234 E HN 0.505 nan 8.360 nan 0.000 0.477 235 N N -0.279 118.443 118.700 0.038 0.000 2.378 235 N HA 0.079 4.820 4.740 0.001 0.000 0.243 235 N C -0.801 174.729 175.510 0.032 0.000 1.137 235 N CA -0.231 52.839 53.050 0.032 0.000 0.862 235 N CB 0.422 38.902 38.487 -0.012 0.000 1.116 235 N HN -0.040 nan 8.380 nan 0.000 0.499 236 C N 0.185 119.537 119.300 0.087 0.000 2.397 236 C HA 0.426 4.887 4.460 0.001 0.000 0.325 236 C C -1.626 173.456 174.990 0.154 0.000 1.201 236 C CA -2.027 57.043 59.018 0.086 0.000 1.377 236 C CB 1.292 29.068 27.740 0.060 0.000 2.038 236 C HN 0.253 nan 8.230 nan 0.000 0.457 237 P HA -0.104 nan 4.420 nan 0.000 0.217 237 P C 1.620 178.935 177.300 0.025 0.000 1.150 237 P CA 1.303 64.434 63.100 0.050 0.000 0.832 237 P CB 0.142 31.798 31.700 -0.074 0.000 0.787 238 V N -0.499 119.405 119.914 -0.016 0.000 2.392 238 V HA -0.232 3.889 4.120 0.001 0.000 0.249 238 V C 2.180 178.392 176.094 0.196 0.000 1.059 238 V CA 1.583 63.865 62.300 -0.030 0.000 1.051 238 V CB -1.381 30.437 31.823 -0.007 0.000 0.658 238 V HN 0.334 nan 8.190 nan 0.000 0.455 239 W N 1.236 122.626 121.300 0.151 0.000 2.381 239 W HA -0.157 4.503 4.660 0.000 0.000 0.301 239 W C 2.325 179.011 176.519 0.279 0.000 1.205 239 W CA 1.553 59.067 57.345 0.282 0.000 1.285 239 W CB -0.039 29.540 29.460 0.198 0.000 1.133 239 W HN 0.236 nan 8.180 nan 0.000 0.521 240 K N -0.443 120.113 120.400 0.259 0.000 2.097 240 K HA -0.225 4.096 4.320 0.001 0.000 0.206 240 K C 1.716 178.423 176.600 0.178 0.000 1.049 240 K CA 1.643 58.018 56.287 0.147 0.000 0.933 240 K CB -0.743 31.894 32.500 0.229 0.000 0.717 240 K HN 0.128 nan 8.250 nan 0.000 0.442 241 Y N 0.789 121.105 120.300 0.027 0.000 2.242 241 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 241 Y C 2.412 178.378 175.900 0.110 0.000 1.137 241 Y CA 0.861 59.008 58.100 0.077 0.000 1.181 241 Y CB -0.602 37.859 38.460 0.001 0.000 0.989 241 Y HN 0.198 nan 8.280 nan 0.000 0.527 242 H N -0.265 118.907 119.070 0.170 0.000 2.353 242 H HA -0.195 4.361 4.556 0.001 0.000 0.298 242 H C 2.026 177.323 175.328 -0.050 0.000 1.103 242 H CA 1.949 58.030 56.048 0.055 0.000 1.293 242 H CB -0.143 29.596 29.762 -0.038 0.000 1.372 242 H HN 0.324 nan 8.280 nan 0.000 0.501 243 Q N 0.228 119.976 119.800 -0.086 0.000 2.050 243 Q HA -0.018 4.322 4.340 0.001 0.000 0.202 243 Q C 2.506 178.443 176.000 -0.104 0.000 0.980 243 Q CA 1.505 57.213 55.803 -0.157 0.000 0.840 243 Q CB -0.449 28.146 28.738 -0.239 0.000 0.898 243 Q HN 0.461 nan 8.270 nan 0.000 0.424 244 A N -0.903 121.852 122.820 -0.107 0.000 2.070 244 A HA -0.105 4.216 4.320 0.001 0.000 0.220 244 A C 0.806 178.083 177.584 -0.511 0.000 1.159 244 A CA 0.961 52.810 52.037 -0.313 0.000 0.656 244 A CB -0.394 18.362 19.000 -0.408 0.000 0.800 244 A HN 0.353 nan 8.150 nan 0.000 0.453 245 F N 0.540 120.449 119.950 -0.068 0.000 2.850 245 F HA 0.217 4.744 4.527 0.001 0.000 0.306 245 F C -0.292 175.498 175.800 -0.017 0.000 1.162 245 F CA -0.770 57.206 58.000 -0.041 0.000 1.327 245 F CB 0.147 39.133 39.000 -0.022 0.000 0.953 245 F HN 0.117 nan 8.300 nan 0.000 0.507 246 D N 1.463 121.882 120.400 0.033 0.000 2.746 246 D HA -0.252 4.388 4.640 0.001 0.000 0.241 246 D C 0.179 176.510 176.300 0.052 0.000 1.140 246 D CA 0.476 54.484 54.000 0.014 0.000 0.707 246 D CB -1.067 39.730 40.800 -0.005 0.000 1.034 246 D HN 0.404 nan 8.370 nan 0.000 0.423 247 I N 0.762 121.366 120.570 0.056 0.000 2.533 247 I HA -0.004 4.167 4.170 0.001 0.000 0.284 247 I C 1.091 177.226 176.117 0.031 0.000 1.109 247 I CA -0.057 61.279 61.300 0.060 0.000 1.412 247 I CB 0.502 38.517 38.000 0.025 0.000 1.396 247 I HN 0.207 nan 8.210 nan 0.000 0.543 248 S N 4.818 120.543 115.700 0.041 0.000 2.600 248 S HA 0.116 4.587 4.470 0.001 0.000 0.265 248 S C 0.898 175.529 174.600 0.051 0.000 1.325 248 S CA -0.419 57.801 58.200 0.034 0.000 1.002 248 S CB 1.216 64.433 63.200 0.029 0.000 0.921 248 S HN 0.768 nan 8.310 nan 0.000 0.554 249 E N 0.400 120.625 120.200 0.043 0.000 2.118 249 E HA -0.218 4.132 4.350 0.001 0.000 0.195 249 E C 1.873 178.523 176.600 0.083 0.000 0.992 249 E CA 1.508 57.941 56.400 0.055 0.000 0.804 249 E CB -0.133 29.587 29.700 0.034 0.000 0.741 249 E HN 0.842 nan 8.360 nan 0.000 0.458 250 E N 1.446 121.690 120.200 0.073 0.000 2.028 250 E HA -0.199 4.152 4.350 0.001 0.000 0.191 250 E C 1.672 178.359 176.600 0.145 0.000 0.988 250 E CA 1.551 58.005 56.400 0.090 0.000 0.799 250 E CB -0.023 29.706 29.700 0.049 0.000 0.755 250 E HN 0.231 nan 8.360 nan 0.000 0.447 251 E N -0.133 120.139 120.200 0.121 0.000 2.118 251 E HA -0.179 4.172 4.350 0.001 0.000 0.195 251 E C 2.092 178.874 176.600 0.302 0.000 0.992 251 E CA 1.437 57.944 56.400 0.177 0.000 0.804 251 E CB -0.184 29.571 29.700 0.093 0.000 0.741 251 E HN 0.407 nan 8.360 nan 0.000 0.458 252 S N 0.734 116.584 115.700 0.249 0.000 2.406 252 S HA -0.083 4.388 4.470 0.001 0.000 0.228 252 S C 1.754 176.587 174.600 0.389 0.000 1.020 252 S CA 0.666 59.091 58.200 0.375 0.000 0.965 252 S CB 0.008 63.398 63.200 0.316 0.000 0.798 252 S HN 0.089 nan 8.310 nan 0.000 0.488 253 K N -0.024 120.541 120.400 0.276 0.000 2.057 253 K HA -0.045 4.276 4.320 0.001 0.000 0.206 253 K C 1.798 178.556 176.600 0.263 0.000 1.050 253 K CA 1.345 57.772 56.287 0.233 0.000 0.935 253 K CB -0.329 32.266 32.500 0.158 0.000 0.715 253 K HN 0.593 nan 8.250 nan 0.000 0.439 254 W N 1.535 122.899 121.300 0.107 0.000 2.335 254 W HA -0.244 4.418 4.660 0.003 0.000 0.311 254 W C 1.631 178.193 176.519 0.072 0.000 1.213 254 W CA 1.281 58.672 57.345 0.075 0.000 1.274 254 W CB -0.403 29.089 29.460 0.053 0.000 1.148 254 W HN -0.258 nan 8.180 nan 0.000 0.498 255 V N 0.828 120.786 119.914 0.073 0.000 2.237 255 V HA -0.352 3.769 4.120 0.001 0.000 0.245 255 V C 2.169 178.109 176.094 -0.256 0.000 1.046 255 V CA 2.171 64.353 62.300 -0.197 0.000 1.007 255 V CB -1.587 30.338 31.823 0.170 0.000 0.638 255 V HN 0.515 nan 8.190 nan 0.000 0.445 256 W N 1.249 122.391 121.300 -0.263 0.000 2.315 256 W HA -0.314 4.347 4.660 0.001 0.000 0.323 256 W C 2.595 178.953 176.519 -0.269 0.000 1.233 256 W CA 3.354 60.486 57.345 -0.355 0.000 1.267 256 W CB -0.537 28.773 29.460 -0.250 0.000 1.160 256 W HN 0.458 nan 8.180 nan 0.000 0.474 257 E N 0.125 120.355 120.200 0.051 0.000 2.150 257 E HA -0.060 4.291 4.350 0.001 0.000 0.193 257 E C 2.154 178.623 176.600 -0.219 0.000 0.985 257 E CA 1.704 58.083 56.400 -0.035 0.000 0.814 257 E CB -1.405 28.317 29.700 0.037 0.000 0.752 257 E HN 0.431 nan 8.360 nan 0.000 0.466 258 G N -0.293 108.284 108.800 -0.371 0.000 2.414 258 G HA2 -0.242 3.719 3.960 0.001 0.000 0.215 258 G HA3 -0.242 3.719 3.960 0.001 0.000 0.215 258 G C 2.101 176.760 174.900 -0.402 0.000 1.188 258 G CA 1.312 46.122 45.100 -0.484 0.000 0.783 258 G HN 0.655 nan 8.290 nan 0.000 0.537 259 C N 1.198 120.226 119.300 -0.454 0.000 2.462 259 C HA -0.061 4.400 4.460 0.001 0.000 0.278 259 C C 3.481 178.224 174.990 -0.411 0.000 1.253 259 C CA 2.784 61.550 59.018 -0.421 0.000 1.713 259 C CB -1.073 26.368 27.740 -0.498 0.000 2.049 259 C HN 0.541 nan 8.230 nan 0.000 0.477 260 T N -3.016 111.227 114.554 -0.517 0.000 2.915 260 T HA -0.146 4.204 4.350 0.001 0.000 0.269 260 T C 1.599 176.143 174.700 -0.260 0.000 1.071 260 T CA 2.223 64.059 62.100 -0.440 0.000 1.132 260 T CB -0.791 67.754 68.868 -0.539 0.000 0.878 260 T HN 0.554 nan 8.240 nan 0.000 0.479 261 T N 0.240 114.659 114.554 -0.224 0.000 3.086 261 T HA 0.556 4.907 4.350 0.001 0.000 0.250 261 T C 1.060 175.676 174.700 -0.140 0.000 1.074 261 T CA 0.575 62.587 62.100 -0.147 0.000 0.988 261 T CB -1.080 67.720 68.868 -0.113 0.000 0.988 261 T HN 0.858 nan 8.240 nan 0.000 0.530 262 A N 0.896 123.612 122.820 -0.172 0.000 2.745 262 A HA -0.168 4.153 4.320 0.001 0.000 0.296 262 A C 1.570 179.081 177.584 -0.122 0.000 1.500 262 A CA 1.194 53.144 52.037 -0.145 0.000 0.766 262 A CB -2.395 16.538 19.000 -0.112 0.000 1.030 262 A HN 1.006 nan 8.150 nan 0.000 0.489 263 S N -1.340 114.272 115.700 -0.146 0.000 2.540 263 S HA 0.522 4.993 4.470 0.001 0.000 0.222 263 S C 0.689 175.218 174.600 -0.118 0.000 1.008 263 S CA 0.341 58.475 58.200 -0.110 0.000 0.939 263 S CB -0.349 62.795 63.200 -0.093 0.000 0.865 263 S HN 1.708 nan 8.310 nan 0.000 0.499 264 I N -1.617 118.838 120.570 -0.191 0.000 2.846 264 I HA 0.921 5.092 4.170 0.001 0.000 0.307 264 I C 0.040 176.086 176.117 -0.120 0.000 1.053 264 I CA -1.415 59.784 61.300 -0.168 0.000 1.050 264 I CB 1.593 39.346 38.000 -0.413 0.000 1.239 264 I HN 0.024 nan 8.210 nan 0.000 0.439 265 G N 1.635 110.409 108.800 -0.043 0.000 2.410 265 G HA2 0.394 4.355 3.960 0.001 0.000 0.330 265 G HA3 0.394 4.355 3.960 0.001 0.000 0.330 265 G C 0.452 175.345 174.900 -0.010 0.000 1.142 265 G CA -0.589 44.494 45.100 -0.028 0.000 0.902 265 G HN 0.970 nan 8.290 nan 0.000 0.491 266 C N 0.734 120.022 119.300 -0.019 0.000 2.403 266 C HA -0.116 4.345 4.460 0.001 0.000 0.279 266 C C 2.980 177.997 174.990 0.044 0.000 1.269 266 C CA 0.662 59.683 59.018 0.005 0.000 1.774 266 C CB -0.943 26.789 27.740 -0.014 0.000 1.993 266 C HN 0.546 nan 8.230 nan 0.000 0.496 267 V N 1.444 121.382 119.914 0.039 0.000 2.252 267 V HA -0.261 3.860 4.120 0.001 0.000 0.249 267 V C 2.206 178.360 176.094 0.100 0.000 1.056 267 V CA 2.408 64.740 62.300 0.053 0.000 1.022 267 V CB -0.685 31.162 31.823 0.040 0.000 0.641 267 V HN 0.516 nan 8.190 nan 0.000 0.445 268 D N -0.936 119.546 120.400 0.137 0.000 2.144 268 D HA -0.182 4.458 4.640 0.001 0.000 0.199 268 D C 2.160 178.671 176.300 0.352 0.000 0.984 268 D CA 1.703 55.845 54.000 0.237 0.000 0.834 268 D CB -0.479 40.510 40.800 0.316 0.000 0.955 268 D HN 0.550 nan 8.370 nan 0.000 0.465 269 C N 1.241 120.721 119.300 0.300 0.000 2.446 269 C HA -0.080 4.381 4.460 0.001 0.000 0.277 269 C C 2.424 177.630 174.990 0.360 0.000 1.275 269 C CA 0.765 60.007 59.018 0.374 0.000 1.727 269 C CB -0.684 27.178 27.740 0.203 0.000 2.010 269 C HN 0.221 nan 8.230 nan 0.000 0.486 270 K N 0.319 120.833 120.400 0.191 0.000 2.155 270 K HA -0.072 4.249 4.320 0.001 0.000 0.203 270 K C 2.199 178.857 176.600 0.096 0.000 1.052 270 K CA 1.091 57.435 56.287 0.094 0.000 0.948 270 K CB -0.159 32.359 32.500 0.029 0.000 0.728 270 K HN 0.502 nan 8.250 nan 0.000 0.448 271 K N 0.791 121.263 120.400 0.119 0.000 2.113 271 K HA -0.184 4.136 4.320 0.001 0.000 0.208 271 K C 2.060 178.723 176.600 0.105 0.000 1.047 271 K CA 1.145 57.487 56.287 0.092 0.000 0.928 271 K CB -0.174 32.376 32.500 0.085 0.000 0.716 271 K HN 0.041 nan 8.250 nan 0.000 0.446 272 L N 1.036 122.372 121.223 0.187 0.000 2.056 272 L HA -0.108 4.233 4.340 0.001 0.000 0.207 272 L C 1.999 179.018 176.870 0.249 0.000 1.078 272 L CA 1.274 56.243 54.840 0.215 0.000 0.749 272 L CB -0.488 41.756 42.059 0.308 0.000 0.901 272 L HN 0.077 nan 8.230 nan 0.000 0.433 273 L N -0.838 120.525 121.223 0.234 0.000 2.046 273 L HA -0.170 4.171 4.340 0.001 0.000 0.208 273 L C 2.335 179.170 176.870 -0.059 0.000 1.077 273 L CA 1.851 56.673 54.840 -0.030 0.000 0.747 273 L CB -0.948 40.924 42.059 -0.312 0.000 0.896 273 L HN 0.392 nan 8.230 nan 0.000 0.432 274 L N 0.114 121.321 121.223 -0.027 0.000 1.989 274 L HA -0.260 4.080 4.340 0.001 0.000 0.211 274 L C 2.637 179.498 176.870 -0.015 0.000 1.071 274 L CA 2.403 57.225 54.840 -0.031 0.000 0.749 274 L CB -0.935 41.127 42.059 0.005 0.000 0.890 274 L HN 0.444 nan 8.230 nan 0.000 0.431 275 K N -0.887 119.523 120.400 0.017 0.000 2.044 275 K HA -0.233 4.088 4.320 0.001 0.000 0.210 275 K C 1.867 178.474 176.600 0.012 0.000 1.049 275 K CA 1.960 58.259 56.287 0.019 0.000 0.927 275 K CB -0.147 32.368 32.500 0.024 0.000 0.713 275 K HN 0.400 nan 8.250 nan 0.000 0.443 276 N N 0.719 119.437 118.700 0.030 0.000 2.216 276 N HA -0.116 4.625 4.740 0.001 0.000 0.183 276 N C 1.754 177.275 175.510 0.019 0.000 1.017 276 N CA 1.662 54.747 53.050 0.058 0.000 0.861 276 N CB -0.166 38.405 38.487 0.140 0.000 0.986 276 N HN 0.496 nan 8.380 nan 0.000 0.428 277 M N -0.449 119.052 119.600 -0.163 0.000 2.288 277 M HA 0.093 4.573 4.480 0.001 0.000 0.266 277 M C 1.910 178.079 176.300 -0.220 0.000 1.072 277 M CA 1.365 56.403 55.300 -0.437 0.000 1.132 277 M CB -0.163 31.703 32.600 -1.223 0.000 1.386 277 M HN -0.147 nan 8.290 nan 0.000 0.432 278 K N 1.120 121.438 120.400 -0.137 0.000 2.147 278 K HA -0.150 4.171 4.320 0.001 0.000 0.205 278 K C 2.330 178.832 176.600 -0.162 0.000 1.049 278 K CA 1.372 57.583 56.287 -0.126 0.000 0.936 278 K CB -0.123 32.388 32.500 0.019 0.000 0.722 278 K HN 0.441 nan 8.250 nan 0.000 0.446 279 R N 1.009 121.464 120.500 -0.074 0.000 2.081 279 R HA -0.158 4.183 4.340 0.001 0.000 0.235 279 R C 2.213 178.468 176.300 -0.076 0.000 1.131 279 R CA 1.875 57.944 56.100 -0.053 0.000 0.960 279 R CB -0.058 30.240 30.300 -0.004 0.000 0.856 279 R HN 0.062 nan 8.270 nan 0.000 0.436 280 K N 0.147 120.528 120.400 -0.031 0.000 2.103 280 K HA -0.045 4.275 4.320 0.001 0.000 0.204 280 K C 1.958 178.452 176.600 -0.177 0.000 1.052 280 K CA 1.012 57.284 56.287 -0.026 0.000 0.945 280 K CB 0.077 32.671 32.500 0.156 0.000 0.722 280 K HN 0.206 nan 8.250 nan 0.000 0.443 281 L N 0.179 121.185 121.223 -0.360 0.000 2.209 281 L HA 0.042 4.383 4.340 0.001 0.000 0.207 281 L C 2.517 178.690 176.870 -1.161 0.000 1.094 281 L CA 0.672 55.024 54.840 -0.813 0.000 0.790 281 L CB -0.429 40.988 42.059 -1.070 0.000 0.932 281 L HN 0.207 nan 8.230 nan 0.000 0.447 282 A N 1.135 123.472 122.820 -0.804 0.000 1.892 282 A HA -0.161 4.159 4.320 0.001 0.000 0.218 282 A C -0.017 177.498 177.584 -0.115 0.000 1.188 282 A CA 1.961 53.803 52.037 -0.325 0.000 0.631 282 A CB -1.850 17.103 19.000 -0.078 0.000 0.822 282 A HN 0.275 nan 8.150 nan 0.000 0.447 283 P HA -0.131 nan 4.420 nan 0.000 0.216 283 P C 1.316 178.567 177.300 -0.082 0.000 1.153 283 P CA 0.889 63.944 63.100 -0.074 0.000 0.848 283 P CB -0.145 31.505 31.700 -0.084 0.000 0.787 284 I N -1.767 118.704 120.570 -0.164 0.000 2.226 284 I HA -0.194 3.977 4.170 0.001 0.000 0.245 284 I C 2.202 178.336 176.117 0.028 0.000 1.100 284 I CA 1.178 62.374 61.300 -0.173 0.000 1.374 284 I CB -1.922 35.969 38.000 -0.182 0.000 1.057 284 I HN 0.050 nan 8.210 nan 0.000 0.413 285 W N 1.414 122.787 121.300 0.121 0.000 2.358 285 W HA -0.179 4.481 4.660 0.000 0.000 0.303 285 W C 2.673 179.289 176.519 0.162 0.000 1.208 285 W CA 1.150 58.634 57.345 0.233 0.000 1.274 285 W CB -1.280 28.274 29.460 0.158 0.000 1.138 285 W HN 0.258 nan 8.180 nan 0.000 0.515 286 E N 1.061 121.442 120.200 0.303 0.000 2.038 286 E HA -0.216 4.135 4.350 0.001 0.000 0.195 286 E C 1.832 178.505 176.600 0.122 0.000 1.000 286 E CA 1.828 58.333 56.400 0.174 0.000 0.803 286 E CB -0.672 29.090 29.700 0.103 0.000 0.750 286 E HN -0.041 nan 8.360 nan 0.000 0.448 287 N N -0.308 118.421 118.700 0.048 0.000 2.094 287 N HA -0.177 4.564 4.740 0.001 0.000 0.191 287 N C 1.629 177.149 175.510 0.015 0.000 1.023 287 N CA 1.273 54.306 53.050 -0.027 0.000 0.857 287 N CB -0.532 37.872 38.487 -0.138 0.000 1.013 287 N HN 0.210 nan 8.380 nan 0.000 0.426 288 F N 1.375 121.392 119.950 0.112 0.000 2.161 288 F HA -0.055 4.473 4.527 0.001 0.000 0.300 288 F C 2.450 178.295 175.800 0.074 0.000 1.089 288 F CA 0.938 58.999 58.000 0.101 0.000 1.282 288 F CB -0.269 38.804 39.000 0.121 0.000 1.010 288 F HN -0.008 nan 8.300 nan 0.000 0.485 289 R N 0.136 120.792 120.500 0.260 0.000 2.075 289 R HA -0.118 4.223 4.340 0.001 0.000 0.232 289 R C 2.183 178.540 176.300 0.094 0.000 1.126 289 R CA 1.278 57.466 56.100 0.147 0.000 0.963 289 R CB -0.239 30.131 30.300 0.116 0.000 0.858 289 R HN 0.218 nan 8.270 nan 0.000 0.435 290 K N 0.325 120.767 120.400 0.070 0.000 2.097 290 K HA -0.098 4.223 4.320 0.001 0.000 0.206 290 K C 2.032 178.632 176.600 -0.001 0.000 1.049 290 K CA 1.199 57.494 56.287 0.013 0.000 0.933 290 K CB -0.076 32.411 32.500 -0.022 0.000 0.717 290 K HN 0.168 nan 8.250 nan 0.000 0.442 291 I N 1.391 121.997 120.570 0.059 0.000 2.252 291 I HA -0.265 3.906 4.170 0.001 0.000 0.245 291 I C 1.548 177.751 176.117 0.142 0.000 1.102 291 I CA 1.171 62.550 61.300 0.132 0.000 1.385 291 I CB -0.238 37.905 38.000 0.239 0.000 1.064 291 I HN 0.104 nan 8.210 nan 0.000 0.414 292 D N 0.839 121.314 120.400 0.124 0.000 2.219 292 D HA -0.173 4.468 4.640 0.001 0.000 0.205 292 D C 1.982 178.309 176.300 0.044 0.000 0.970 292 D CA 1.121 55.173 54.000 0.086 0.000 0.851 292 D CB -0.212 40.634 40.800 0.077 0.000 0.943 292 D HN 0.588 nan 8.370 nan 0.000 0.488 293 E N 0.475 120.694 120.200 0.032 0.000 2.268 293 E HA -0.143 4.208 4.350 0.001 0.000 0.195 293 E C 0.292 176.895 176.600 0.005 0.000 0.995 293 E CA 0.588 56.995 56.400 0.011 0.000 0.836 293 E CB -0.041 29.662 29.700 0.005 0.000 0.763 293 E HN -0.029 nan 8.360 nan 0.000 0.491 294 D N 2.464 122.873 120.400 0.015 0.000 2.499 294 D HA 0.160 4.801 4.640 0.001 0.000 0.225 294 D C -2.348 173.991 176.300 0.065 0.000 1.124 294 D CA -2.993 51.029 54.000 0.036 0.000 0.938 294 D CB 0.862 41.675 40.800 0.022 0.000 1.014 294 D HN -0.022 nan 8.370 nan 0.000 0.517 295 P HA 0.097 nan 4.420 nan 0.000 0.271 295 P C -0.334 176.850 177.300 -0.193 0.000 1.216 295 P CA 0.277 63.282 63.100 -0.157 0.000 0.776 295 P CB 0.807 32.323 31.700 -0.306 0.000 0.881 296 H N -1.401 117.721 119.070 0.087 0.000 4.219 296 H HA -0.248 4.308 4.556 0.001 0.000 0.125 296 H C 0.968 176.356 175.328 0.100 0.000 0.676 296 H CA 1.064 57.156 56.048 0.073 0.000 1.235 296 H CB -2.225 27.575 29.762 0.063 0.000 0.642 296 H HN 0.454 nan 8.280 nan 0.000 0.599 297 Y N 2.372 122.739 120.300 0.113 0.000 2.165 297 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 297 Y C 2.215 178.159 175.900 0.074 0.000 1.155 297 Y CA 2.146 60.295 58.100 0.082 0.000 1.164 297 Y CB -0.381 38.114 38.460 0.057 0.000 0.978 297 Y HN 0.141 nan 8.280 nan 0.000 0.513 298 V N 0.575 120.434 119.914 -0.092 0.000 2.453 298 V HA -0.243 3.877 4.120 0.001 0.000 0.247 298 V C 2.064 178.096 176.094 -0.104 0.000 1.048 298 V CA 2.023 64.218 62.300 -0.174 0.000 1.049 298 V CB -0.646 31.157 31.823 -0.034 0.000 0.672 298 V HN 0.378 nan 8.190 nan 0.000 0.457 299 D N 0.277 120.672 120.400 -0.008 0.000 2.097 299 D HA -0.161 4.480 4.640 0.001 0.000 0.195 299 D C 1.862 178.157 176.300 -0.010 0.000 0.989 299 D CA 1.474 55.483 54.000 0.016 0.000 0.827 299 D CB -0.339 40.510 40.800 0.081 0.000 0.966 299 D HN 0.392 nan 8.370 nan 0.000 0.456 300 D N 0.631 121.027 120.400 -0.006 0.000 2.104 300 D HA -0.114 4.527 4.640 0.001 0.000 0.194 300 D C 2.367 178.632 176.300 -0.059 0.000 0.994 300 D CA 0.487 54.479 54.000 -0.014 0.000 0.830 300 D CB -0.447 40.373 40.800 0.033 0.000 0.959 300 D HN 0.059 nan 8.370 nan 0.000 0.452 301 V N 1.203 121.019 119.914 -0.162 0.000 2.287 301 V HA -0.232 3.888 4.120 0.001 0.000 0.248 301 V C 2.547 178.606 176.094 -0.057 0.000 1.053 301 V CA 1.190 63.391 62.300 -0.164 0.000 1.027 301 V CB -0.381 31.243 31.823 -0.332 0.000 0.646 301 V HN 0.201 nan 8.190 nan 0.000 0.447 302 I N -0.897 119.645 120.570 -0.046 0.000 2.226 302 I HA -0.266 3.904 4.170 0.001 0.000 0.245 302 I C 2.528 178.662 176.117 0.028 0.000 1.100 302 I CA 1.439 62.745 61.300 0.009 0.000 1.374 302 I CB -0.278 37.721 38.000 -0.002 0.000 1.057 302 I HN 0.274 nan 8.210 nan 0.000 0.413 303 M N -0.228 119.376 119.600 0.008 0.000 2.123 303 M HA -0.141 4.339 4.480 0.001 0.000 0.263 303 M C 2.170 178.477 176.300 0.011 0.000 1.069 303 M CA 1.657 56.963 55.300 0.010 0.000 1.133 303 M CB -1.124 31.477 32.600 0.001 0.000 1.356 303 M HN 0.225 nan 8.290 nan 0.000 0.415 304 E N 0.133 120.336 120.200 0.005 0.000 2.051 304 E HA -0.136 4.215 4.350 0.001 0.000 0.192 304 E C 2.106 178.712 176.600 0.010 0.000 0.991 304 E CA 1.277 57.680 56.400 0.004 0.000 0.799 304 E CB -0.305 29.396 29.700 0.002 0.000 0.748 304 E HN 0.602 nan 8.360 nan 0.000 0.449 305 G N 0.484 109.301 108.800 0.028 0.000 2.418 305 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 305 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 305 G C 1.622 176.559 174.900 0.062 0.000 1.158 305 G CA 1.317 46.452 45.100 0.057 0.000 0.771 305 G HN 0.195 nan 8.290 nan 0.000 0.545 306 T N 0.256 114.862 114.554 0.087 0.000 2.867 306 T HA -0.027 4.323 4.350 0.001 0.000 0.268 306 T C 2.174 176.863 174.700 -0.017 0.000 1.057 306 T CA 1.356 63.492 62.100 0.060 0.000 1.136 306 T CB -0.059 68.862 68.868 0.088 0.000 0.874 306 T HN 0.368 nan 8.240 nan 0.000 0.466 307 K N 1.096 121.494 120.400 -0.004 0.000 2.026 307 K HA -0.179 4.141 4.320 0.001 0.000 0.208 307 K C 2.349 178.938 176.600 -0.018 0.000 1.048 307 K CA 1.425 57.706 56.287 -0.011 0.000 0.929 307 K CB -0.055 32.443 32.500 -0.004 0.000 0.713 307 K HN 0.011 nan 8.250 nan 0.000 0.439 308 K N 0.732 121.119 120.400 -0.021 0.000 2.057 308 K HA -0.040 4.281 4.320 0.001 0.000 0.206 308 K C 1.746 178.346 176.600 0.000 0.000 1.050 308 K CA 1.626 57.906 56.287 -0.013 0.000 0.935 308 K CB -0.523 31.959 32.500 -0.030 0.000 0.715 308 K HN 0.240 nan 8.250 nan 0.000 0.439 309 A N 0.798 123.556 122.820 -0.105 0.000 1.933 309 A HA -0.169 4.152 4.320 0.001 0.000 0.218 309 A C 2.267 179.844 177.584 -0.012 0.000 1.175 309 A CA 1.783 53.706 52.037 -0.190 0.000 0.628 309 A CB -0.586 17.756 19.000 -1.097 0.000 0.814 309 A HN 0.400 nan 8.150 nan 0.000 0.444 310 R N 0.322 120.788 120.500 -0.057 0.000 2.081 310 R HA -0.194 4.147 4.340 0.001 0.000 0.235 310 R C 2.235 178.527 176.300 -0.013 0.000 1.131 310 R CA 1.833 57.918 56.100 -0.025 0.000 0.960 310 R CB -0.305 29.980 30.300 -0.025 0.000 0.856 310 R HN 0.837 nan 8.270 nan 0.000 0.436 311 E N -0.367 119.832 120.200 -0.001 0.000 2.150 311 E HA -0.117 4.233 4.350 0.001 0.000 0.193 311 E C 1.857 178.457 176.600 0.001 0.000 0.985 311 E CA 1.246 57.646 56.400 -0.001 0.000 0.814 311 E CB -0.191 29.512 29.700 0.004 0.000 0.752 311 E HN 0.163 nan 8.360 nan 0.000 0.466 312 V N 2.115 122.051 119.914 0.036 0.000 2.270 312 V HA -0.256 3.865 4.120 0.001 0.000 0.245 312 V C 2.702 178.738 176.094 -0.096 0.000 1.043 312 V CA 1.928 64.240 62.300 0.020 0.000 1.014 312 V CB -0.827 31.069 31.823 0.122 0.000 0.645 312 V HN 0.473 nan 8.190 nan 0.000 0.447 313 A N 0.119 122.851 122.820 -0.146 0.000 1.917 313 A HA -0.213 4.108 4.320 0.001 0.000 0.219 313 A C 2.424 179.899 177.584 -0.181 0.000 1.182 313 A CA 2.454 54.310 52.037 -0.300 0.000 0.633 313 A CB -0.907 17.932 19.000 -0.268 0.000 0.819 313 A HN 0.605 nan 8.150 nan 0.000 0.448 314 A N -0.543 122.216 122.820 -0.102 0.000 1.902 314 A HA -0.185 4.136 4.320 0.001 0.000 0.217 314 A C 2.133 179.670 177.584 -0.079 0.000 1.181 314 A CA 2.062 54.055 52.037 -0.074 0.000 0.623 314 A CB -0.473 18.501 19.000 -0.044 0.000 0.818 314 A HN 0.565 nan 8.150 nan 0.000 0.443 315 K N -0.988 119.366 120.400 -0.078 0.000 2.063 315 K HA -0.142 4.179 4.320 0.001 0.000 0.208 315 K C 2.037 178.573 176.600 -0.108 0.000 1.048 315 K CA 1.883 58.125 56.287 -0.075 0.000 0.928 315 K CB -0.308 32.156 32.500 -0.059 0.000 0.713 315 K HN 0.463 nan 8.250 nan 0.000 0.442 316 T N 1.178 115.643 114.554 -0.148 0.000 2.788 316 T HA -0.119 4.232 4.350 0.001 0.000 0.268 316 T C 1.711 176.306 174.700 -0.175 0.000 1.044 316 T CA 1.198 63.184 62.100 -0.191 0.000 1.139 316 T CB -0.032 68.699 68.868 -0.229 0.000 0.867 316 T HN 0.164 nan 8.240 nan 0.000 0.454 317 M N 1.197 120.711 119.600 -0.142 0.000 2.175 317 M HA -0.005 4.475 4.480 0.001 0.000 0.264 317 M C 2.115 178.370 176.300 -0.075 0.000 1.063 317 M CA 1.245 56.480 55.300 -0.108 0.000 1.119 317 M CB -1.166 31.379 32.600 -0.092 0.000 1.377 317 M HN 0.376 nan 8.290 nan 0.000 0.415 318 E N 0.325 120.486 120.200 -0.066 0.000 2.070 318 E HA -0.229 4.122 4.350 0.001 0.000 0.197 318 E C 1.955 178.524 176.600 -0.051 0.000 1.004 318 E CA 1.574 57.947 56.400 -0.045 0.000 0.805 318 E CB -0.160 29.516 29.700 -0.040 0.000 0.744 318 E HN 0.609 nan 8.360 nan 0.000 0.451 319 E N 0.317 120.469 120.200 -0.081 0.000 2.051 319 E HA -0.160 4.191 4.350 0.001 0.000 0.192 319 E C 2.308 178.881 176.600 -0.045 0.000 0.991 319 E CA 1.200 57.550 56.400 -0.082 0.000 0.799 319 E CB -0.050 29.562 29.700 -0.146 0.000 0.748 319 E HN 0.073 nan 8.360 nan 0.000 0.449 320 V N 1.918 121.793 119.914 -0.064 0.000 2.287 320 V HA -0.288 3.833 4.120 0.001 0.000 0.248 320 V C 2.289 178.424 176.094 0.068 0.000 1.053 320 V CA 1.965 64.301 62.300 0.060 0.000 1.027 320 V CB -0.581 31.233 31.823 -0.015 0.000 0.646 320 V HN 0.251 nan 8.190 nan 0.000 0.447 321 R N -0.176 120.322 120.500 -0.002 0.000 2.092 321 R HA -0.121 4.220 4.340 0.001 0.000 0.231 321 R C 2.437 178.715 176.300 -0.036 0.000 1.119 321 R CA 1.359 57.447 56.100 -0.021 0.000 0.970 321 R CB -0.418 29.875 30.300 -0.012 0.000 0.864 321 R HN 0.413 nan 8.270 nan 0.000 0.440 322 R N 1.083 121.567 120.500 -0.026 0.000 2.075 322 R HA -0.057 4.283 4.340 0.001 0.000 0.232 322 R C 2.282 178.565 176.300 -0.029 0.000 1.126 322 R CA 1.397 57.478 56.100 -0.031 0.000 0.963 322 R CB -0.219 30.065 30.300 -0.026 0.000 0.858 322 R HN 0.237 nan 8.270 nan 0.000 0.435 323 A N 0.365 123.181 122.820 -0.006 0.000 1.933 323 A HA -0.129 4.192 4.320 0.001 0.000 0.218 323 A C 1.949 179.465 177.584 -0.114 0.000 1.175 323 A CA 1.396 53.432 52.037 -0.001 0.000 0.628 323 A CB -0.280 18.782 19.000 0.104 0.000 0.814 323 A HN 0.338 nan 8.150 nan 0.000 0.444 324 M N -1.267 118.196 119.600 -0.227 0.000 2.495 324 M HA 0.090 4.570 4.480 0.001 0.000 0.237 324 M C 0.622 176.815 176.300 -0.179 0.000 1.131 324 M CA 0.179 55.226 55.300 -0.422 0.000 1.032 324 M CB -0.054 32.240 32.600 -0.511 0.000 1.513 324 M HN 0.459 nan 8.290 nan 0.000 0.488 325 N N 1.622 120.261 118.700 -0.101 0.000 2.735 325 N HA -0.164 4.576 4.740 0.001 0.000 0.248 325 N C -1.004 174.458 175.510 -0.081 0.000 1.083 325 N CA 0.481 53.488 53.050 -0.071 0.000 0.703 325 N CB -1.246 37.214 38.487 -0.046 0.000 1.005 325 N HN 0.395 nan 8.380 nan 0.000 0.550 326 L N 0.284 121.455 121.223 -0.086 0.000 2.395 326 L HA 0.199 4.540 4.340 0.001 0.000 0.269 326 L C 2.170 178.970 176.870 -0.117 0.000 1.133 326 L CA -0.184 54.608 54.840 -0.080 0.000 0.812 326 L CB 0.660 42.688 42.059 -0.051 0.000 1.125 326 L HN 0.326 nan 8.230 nan 0.000 0.452 327 M N 1.897 121.389 119.600 -0.181 0.000 2.117 327 M HA -0.052 4.429 4.480 0.001 0.000 0.262 327 M C -0.388 175.626 176.300 -0.477 0.000 1.065 327 M CA 1.909 56.969 55.300 -0.400 0.000 1.114 327 M CB 0.311 32.564 32.600 -0.578 0.000 1.361 327 M HN 0.322 nan 8.290 nan 0.000 0.408 328 F N 0.000 119.934 119.950 -0.027 0.000 2.286 328 F HA 0.000 4.528 4.527 0.001 0.000 0.279 328 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 328 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 328 F HN 0.000 nan 8.300 nan 0.000 0.574