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 1lbl_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 R N -0.435 120.068 120.500 0.004 0.000 2.541 3 R HA 0.353 4.695 4.340 0.003 0.000 0.263 3 R C -0.350 175.973 176.300 0.038 0.000 1.112 3 R CA -0.544 55.574 56.100 0.031 0.000 1.170 3 R CB 0.190 30.505 30.300 0.025 0.000 1.167 3 R HN 0.608 nan 8.270 nan 0.000 0.582 4 Y N 1.029 121.316 120.300 -0.023 0.000 2.526 4 Y HA 0.192 4.744 4.550 0.003 0.000 0.330 4 Y C -0.661 175.217 175.900 -0.036 0.000 1.156 4 Y CA 0.374 58.459 58.100 -0.025 0.000 1.419 4 Y CB 0.343 38.792 38.460 -0.019 0.000 1.250 4 Y HN 0.296 nan 8.280 nan 0.000 0.540 5 L N 6.316 127.132 121.223 -0.679 0.000 2.376 5 L HA 0.592 4.934 4.340 0.003 0.000 0.258 5 L C -0.939 175.533 176.870 -0.664 0.000 1.013 5 L CA -1.180 53.343 54.840 -0.528 0.000 0.822 5 L CB 2.634 44.501 42.059 -0.320 0.000 1.388 5 L HN 0.590 nan 8.230 nan 0.000 0.413 6 K N -0.281 119.872 120.400 -0.412 0.000 2.409 6 K HA 0.774 5.096 4.320 0.003 0.000 0.252 6 K C -0.042 176.452 176.600 -0.178 0.000 1.036 6 K CA -0.422 55.700 56.287 -0.276 0.000 0.871 6 K CB 1.818 34.226 32.500 -0.153 0.000 1.374 6 K HN 0.737 nan 8.250 nan 0.000 0.459 7 G N 1.496 110.245 108.800 -0.085 0.000 2.578 7 G HA2 -0.303 3.659 3.960 0.003 0.000 0.284 7 G HA3 -0.303 3.659 3.960 0.003 0.000 0.284 7 G C 0.669 175.554 174.900 -0.025 0.000 1.283 7 G CA 0.639 45.736 45.100 -0.006 0.000 0.944 7 G HN 1.003 nan 8.290 nan 0.000 0.558 8 W N -0.045 121.174 121.300 -0.137 0.000 2.364 8 W HA -0.008 4.654 4.660 0.003 0.000 0.281 8 W C 1.991 178.337 176.519 -0.289 0.000 1.219 8 W CA 1.570 58.780 57.345 -0.225 0.000 1.220 8 W CB -1.032 28.217 29.460 -0.351 0.000 1.127 8 W HN 0.412 nan 8.180 nan 0.000 0.556 9 L N 1.318 121.908 121.223 -1.056 0.000 2.093 9 L HA -0.195 4.147 4.340 0.003 0.000 0.208 9 L C 3.042 179.586 176.870 -0.544 0.000 1.085 9 L CA 1.705 55.932 54.840 -1.021 0.000 0.755 9 L CB -0.796 40.820 42.059 -0.738 0.000 0.904 9 L HN -0.102 nan 8.230 nan 0.000 0.435 10 K N 0.431 120.609 120.400 -0.369 0.000 2.057 10 K HA -0.256 4.066 4.320 0.003 0.000 0.207 10 K C 1.579 178.076 176.600 -0.172 0.000 1.049 10 K CA 2.170 58.309 56.287 -0.247 0.000 0.931 10 K CB -0.084 32.287 32.500 -0.214 0.000 0.714 10 K HN 0.281 nan 8.250 nan 0.000 0.440 11 D N -0.076 120.248 120.400 -0.126 0.000 2.084 11 D HA -0.145 4.497 4.640 0.003 0.000 0.196 11 D C 1.892 178.186 176.300 -0.010 0.000 0.985 11 D CA 1.166 55.160 54.000 -0.010 0.000 0.826 11 D CB 0.027 40.909 40.800 0.136 0.000 0.978 11 D HN 0.006 nan 8.370 nan 0.000 0.456 12 V N -0.323 119.534 119.914 -0.095 0.000 2.490 12 V HA -0.172 3.950 4.120 0.003 0.000 0.250 12 V C 2.233 178.218 176.094 -0.182 0.000 1.061 12 V CA 1.393 63.610 62.300 -0.138 0.000 1.064 12 V CB -0.142 31.363 31.823 -0.531 0.000 0.670 12 V HN 0.198 nan 8.190 nan 0.000 0.461 13 V N -0.168 119.617 119.914 -0.216 0.000 2.427 13 V HA -0.214 3.908 4.120 0.003 0.000 0.248 13 V C 2.602 178.667 176.094 -0.047 0.000 1.051 13 V CA 1.937 64.171 62.300 -0.110 0.000 1.048 13 V CB -0.623 31.129 31.823 -0.118 0.000 0.666 13 V HN 0.537 nan 8.190 nan 0.000 0.456 14 Q N -0.343 119.427 119.800 -0.049 0.000 2.079 14 Q HA -0.084 4.258 4.340 0.003 0.000 0.200 14 Q C 2.311 178.312 176.000 0.002 0.000 0.974 14 Q CA 1.464 57.256 55.803 -0.018 0.000 0.840 14 Q CB -0.459 28.269 28.738 -0.017 0.000 0.898 14 Q HN 0.535 nan 8.270 nan 0.000 0.430 15 L N 0.408 121.636 121.223 0.009 0.000 2.079 15 L HA -0.207 4.135 4.340 0.003 0.000 0.210 15 L C 2.368 179.257 176.870 0.032 0.000 1.081 15 L CA 1.176 56.029 54.840 0.023 0.000 0.752 15 L CB -0.408 41.675 42.059 0.040 0.000 0.896 15 L HN 0.126 nan 8.230 nan 0.000 0.433 16 S N -0.171 115.553 115.700 0.041 0.000 2.383 16 S HA -0.077 4.395 4.470 0.003 0.000 0.227 16 S C 1.946 176.582 174.600 0.060 0.000 1.026 16 S CA 0.884 59.126 58.200 0.069 0.000 0.981 16 S CB -0.189 63.075 63.200 0.106 0.000 0.818 16 S HN 0.294 nan 8.310 nan 0.000 0.472 17 L N 0.780 122.026 121.223 0.039 0.000 2.131 17 L HA -0.038 4.304 4.340 0.003 0.000 0.210 17 L C 2.087 178.978 176.870 0.035 0.000 1.092 17 L CA 1.153 56.012 54.840 0.033 0.000 0.759 17 L CB -0.239 41.831 42.059 0.018 0.000 0.903 17 L HN 0.175 nan 8.230 nan 0.000 0.435 18 R N -0.508 120.012 120.500 0.033 0.000 2.427 18 R HA 0.087 4.429 4.340 0.003 0.000 0.262 18 R C 0.279 176.604 176.300 0.042 0.000 0.943 18 R CA -0.369 55.751 56.100 0.033 0.000 1.081 18 R CB 0.188 30.501 30.300 0.021 0.000 1.166 18 R HN 0.001 nan 8.270 nan 0.000 0.534 19 R N 2.503 123.036 120.500 0.055 0.000 2.351 19 R HA 0.112 4.454 4.340 0.003 0.000 0.318 19 R C -2.372 173.992 176.300 0.106 0.000 1.055 19 R CA -1.696 54.442 56.100 0.064 0.000 0.968 19 R CB 0.161 30.508 30.300 0.077 0.000 0.974 19 R HN -0.131 nan 8.270 nan 0.000 0.439 20 P HA 0.031 nan 4.420 nan 0.000 0.265 20 P C -0.806 176.625 177.300 0.220 0.000 1.193 20 P CA 0.019 63.196 63.100 0.128 0.000 0.765 20 P CB 0.819 32.580 31.700 0.103 0.000 0.823 21 S N 2.339 118.151 115.700 0.186 0.000 2.593 21 S HA 0.374 4.847 4.470 0.003 0.000 0.269 21 S C -0.458 174.295 174.600 0.255 0.000 1.334 21 S CA -0.495 57.841 58.200 0.227 0.000 1.015 21 S CB 0.200 63.492 63.200 0.154 0.000 0.912 21 S HN 0.372 nan 8.310 nan 0.000 0.541 22 F N 1.436 121.441 119.950 0.092 0.000 2.449 22 F HA 0.477 5.006 4.527 0.004 0.000 0.342 22 F C 0.251 176.058 175.800 0.012 0.000 1.127 22 F CA -1.016 57.016 58.000 0.054 0.000 0.975 22 F CB 1.301 40.291 39.000 -0.017 0.000 1.146 22 F HN 0.679 nan 8.300 nan 0.000 0.444 23 R N 5.345 125.767 120.500 -0.131 0.000 2.229 23 R HA 0.814 5.156 4.340 0.003 0.000 0.328 23 R C -1.653 174.663 176.300 0.026 0.000 1.009 23 R CA -0.195 55.893 56.100 -0.020 0.000 0.864 23 R CB 0.838 31.090 30.300 -0.079 0.000 1.085 23 R HN 0.813 nan 8.270 nan 0.000 0.453 24 A N 2.795 125.707 122.820 0.152 0.000 2.597 24 A HA 0.417 4.739 4.320 0.003 0.000 0.292 24 A C -1.279 176.355 177.584 0.085 0.000 1.057 24 A CA -0.777 51.352 52.037 0.154 0.000 0.674 24 A CB 1.807 20.996 19.000 0.315 0.000 1.278 24 A HN 0.634 nan 8.150 nan 0.000 0.416 25 S N 0.304 116.035 115.700 0.051 0.000 2.537 25 S HA 0.515 4.987 4.470 0.003 0.000 0.275 25 S C 0.212 174.791 174.600 -0.034 0.000 1.272 25 S CA -0.439 57.773 58.200 0.021 0.000 1.050 25 S CB 0.902 64.115 63.200 0.020 0.000 0.961 25 S HN 0.625 nan 8.310 nan 0.000 0.496 26 R N 1.733 122.186 120.500 -0.079 0.000 2.221 26 R HA 0.181 4.524 4.340 0.003 0.000 0.327 26 R C 0.527 176.762 176.300 -0.110 0.000 1.033 26 R CA -0.432 55.558 56.100 -0.183 0.000 0.887 26 R CB 0.462 30.500 30.300 -0.437 0.000 1.057 26 R HN 0.643 nan 8.270 nan 0.000 0.455 27 Q N 2.976 122.716 119.800 -0.100 0.000 1.946 27 Q HA -0.036 4.307 4.340 0.003 0.000 0.199 27 Q C -0.142 175.823 176.000 -0.057 0.000 0.979 27 Q CA 1.205 56.972 55.803 -0.061 0.000 0.834 27 Q CB -0.249 28.457 28.738 -0.052 0.000 0.899 27 Q HN 0.479 nan 8.270 nan 0.000 0.431 28 R N 0.919 121.375 120.500 -0.073 0.000 2.500 28 R HA 0.525 4.867 4.340 0.003 0.000 0.277 28 R C -2.461 173.806 176.300 -0.056 0.000 1.026 28 R CA -2.116 53.951 56.100 -0.055 0.000 1.058 28 R CB -1.150 29.119 30.300 -0.052 0.000 1.078 28 R HN -0.003 nan 8.270 nan 0.000 0.509 29 P HA 0.094 nan 4.420 nan 0.000 0.271 29 P C -0.184 177.117 177.300 0.002 0.000 1.244 29 P CA -0.303 62.802 63.100 0.009 0.000 0.793 29 P CB 0.464 32.172 31.700 0.013 0.000 0.984 30 I N 1.227 121.819 120.570 0.036 0.000 2.588 30 I HA 0.067 4.239 4.170 0.003 0.000 0.283 30 I C 0.341 176.458 176.117 -0.000 0.000 1.119 30 I CA 0.356 61.671 61.300 0.025 0.000 1.419 30 I CB 0.095 38.138 38.000 0.071 0.000 1.394 30 I HN 0.096 nan 8.210 nan 0.000 0.562 31 I N 5.915 126.475 120.570 -0.017 0.000 2.354 31 I HA 0.103 4.275 4.170 0.003 0.000 0.286 31 I C 0.333 176.426 176.117 -0.040 0.000 1.007 31 I CA -0.272 61.010 61.300 -0.030 0.000 1.167 31 I CB 1.503 39.481 38.000 -0.037 0.000 1.320 31 I HN 0.494 nan 8.210 nan 0.000 0.458 32 S N 5.498 121.167 115.700 -0.051 0.000 2.515 32 S HA 0.036 4.508 4.470 0.003 0.000 0.285 32 S C 0.918 175.447 174.600 -0.118 0.000 1.265 32 S CA -0.450 57.703 58.200 -0.080 0.000 1.079 32 S CB 0.456 63.600 63.200 -0.093 0.000 0.877 32 S HN 0.559 nan 8.310 nan 0.000 0.493 33 L N 6.269 127.421 121.223 -0.118 0.000 2.072 33 L HA 0.003 4.345 4.340 0.003 0.000 0.205 33 L C 1.902 178.600 176.870 -0.287 0.000 1.079 33 L CA 2.433 57.195 54.840 -0.131 0.000 0.752 33 L CB -1.122 40.948 42.059 0.018 0.000 0.906 33 L HN 0.961 nan 8.230 nan 0.000 0.436 34 N N -1.729 116.634 118.700 -0.561 0.000 2.270 34 N HA -0.180 4.562 4.740 0.003 0.000 0.181 34 N C 1.628 176.897 175.510 -0.401 0.000 1.016 34 N CA 1.154 53.718 53.050 -0.810 0.000 0.870 34 N CB -0.414 37.231 38.487 -1.403 0.000 0.979 34 N HN 0.459 nan 8.380 nan 0.000 0.431 35 E N 0.304 120.339 120.200 -0.275 0.000 2.107 35 E HA -0.072 4.280 4.350 0.003 0.000 0.191 35 E C 1.993 178.516 176.600 -0.129 0.000 0.982 35 E CA 0.333 56.634 56.400 -0.165 0.000 0.809 35 E CB 0.015 29.643 29.700 -0.119 0.000 0.756 35 E HN 0.367 nan 8.360 nan 0.000 0.459 36 R N 0.627 121.033 120.500 -0.157 0.000 2.115 36 R HA -0.050 4.292 4.340 0.003 0.000 0.226 36 R C 2.175 178.354 176.300 -0.202 0.000 1.100 36 R CA 0.638 56.644 56.100 -0.157 0.000 0.980 36 R CB -0.005 30.168 30.300 -0.212 0.000 0.875 36 R HN 0.138 nan 8.270 nan 0.000 0.445 37 I N 0.459 120.903 120.570 -0.210 0.000 2.252 37 I HA -0.281 3.891 4.170 0.003 0.000 0.245 37 I C 1.644 177.746 176.117 -0.024 0.000 1.102 37 I CA 0.714 61.927 61.300 -0.145 0.000 1.385 37 I CB -0.103 37.826 38.000 -0.117 0.000 1.064 37 I HN 0.192 nan 8.210 nan 0.000 0.414 38 L N 0.813 122.006 121.223 -0.050 0.000 2.083 38 L HA -0.218 4.124 4.340 0.003 0.000 0.209 38 L C 2.526 179.425 176.870 0.048 0.000 1.083 38 L CA 1.927 56.762 54.840 -0.008 0.000 0.752 38 L CB -1.237 40.797 42.059 -0.042 0.000 0.899 38 L HN 0.454 nan 8.230 nan 0.000 0.433 39 E N -1.954 118.290 120.200 0.072 0.000 2.208 39 E HA -0.210 4.142 4.350 0.003 0.000 0.193 39 E C 2.052 178.796 176.600 0.241 0.000 0.988 39 E CA 0.790 57.265 56.400 0.126 0.000 0.828 39 E CB -0.357 29.412 29.700 0.115 0.000 0.763 39 E HN 0.272 nan 8.360 nan 0.000 0.478 40 F N 1.839 121.787 119.950 -0.003 0.000 2.293 40 F HA 0.032 4.561 4.527 0.003 0.000 0.297 40 F C 1.908 177.720 175.800 0.021 0.000 1.089 40 F CA 0.579 58.587 58.000 0.014 0.000 1.377 40 F CB -0.340 38.676 39.000 0.026 0.000 1.051 40 F HN 0.044 nan 8.300 nan 0.000 0.511 41 N N 0.872 119.691 118.700 0.199 0.000 2.058 41 N HA -0.192 4.550 4.740 0.003 0.000 0.191 41 N C 1.885 177.437 175.510 0.071 0.000 1.037 41 N CA 1.698 54.816 53.050 0.113 0.000 0.848 41 N CB -0.609 37.922 38.487 0.074 0.000 1.021 41 N HN 0.381 nan 8.380 nan 0.000 0.422 42 K N 0.801 121.236 120.400 0.059 0.000 2.283 42 K HA 0.018 4.340 4.320 0.003 0.000 0.202 42 K C 1.325 177.935 176.600 0.017 0.000 1.048 42 K CA 1.016 57.323 56.287 0.033 0.000 0.948 42 K CB 0.007 32.522 32.500 0.026 0.000 0.742 42 K HN 0.040 nan 8.250 nan 0.000 0.458 43 R N 1.061 121.567 120.500 0.010 0.000 2.334 43 R HA 0.083 4.425 4.340 0.003 0.000 0.220 43 R C -0.079 176.194 176.300 -0.044 0.000 0.917 43 R CA 0.175 56.253 56.100 -0.036 0.000 1.073 43 R CB -0.452 29.794 30.300 -0.089 0.000 1.056 43 R HN 0.454 nan 8.270 nan 0.000 0.506 44 N N 1.138 119.834 118.700 -0.006 0.000 2.721 44 N HA -0.194 4.549 4.740 0.003 0.000 0.249 44 N C -0.964 174.538 175.510 -0.013 0.000 1.072 44 N CA 0.170 53.223 53.050 0.006 0.000 0.710 44 N CB -0.551 37.937 38.487 0.002 0.000 0.993 44 N HN 0.234 nan 8.380 nan 0.000 0.547 45 I N 1.282 121.827 120.570 -0.042 0.000 2.354 45 I HA 0.136 4.308 4.170 0.003 0.000 0.292 45 I C 0.647 176.816 176.117 0.087 0.000 0.989 45 I CA -0.595 60.652 61.300 -0.088 0.000 1.188 45 I CB 1.693 39.440 38.000 -0.422 0.000 1.342 45 I HN -0.057 nan 8.210 nan 0.000 0.457 46 T N 5.486 120.119 114.554 0.131 0.000 2.871 46 T HA 0.177 4.529 4.350 0.003 0.000 0.296 46 T C 0.353 175.275 174.700 0.371 0.000 0.998 46 T CA -0.312 61.929 62.100 0.236 0.000 1.162 46 T CB 0.417 69.379 68.868 0.157 0.000 0.947 46 T HN 0.673 nan 8.240 nan 0.000 0.536 47 A N 5.182 128.254 122.820 0.420 0.000 2.294 47 A HA 0.594 4.917 4.320 0.003 0.000 0.316 47 A C 0.051 177.821 177.584 0.310 0.000 1.359 47 A CA -0.640 51.619 52.037 0.370 0.000 0.956 47 A CB -0.124 18.995 19.000 0.198 0.000 1.155 47 A HN 0.874 nan 8.150 nan 0.000 0.544 48 I N 3.267 123.996 120.570 0.266 0.000 2.404 48 I HA 0.330 4.502 4.170 0.003 0.000 0.293 48 I C -0.512 175.686 176.117 0.136 0.000 0.992 48 I CA -0.441 60.998 61.300 0.231 0.000 1.149 48 I CB 1.895 40.031 38.000 0.226 0.000 1.315 48 I HN 0.498 nan 8.210 nan 0.000 0.446 49 I N 5.972 126.610 120.570 0.114 0.000 2.307 49 I HA 0.342 4.514 4.170 0.003 0.000 0.287 49 I C 0.512 176.694 176.117 0.107 0.000 1.054 49 I CA -0.329 61.017 61.300 0.076 0.000 1.218 49 I CB 1.179 39.209 38.000 0.050 0.000 1.398 49 I HN 0.590 nan 8.210 nan 0.000 0.475 50 A N 6.151 129.039 122.820 0.114 0.000 2.362 50 A HA 0.321 4.643 4.320 0.003 0.000 0.276 50 A C -0.008 177.707 177.584 0.219 0.000 1.153 50 A CA -0.251 51.884 52.037 0.164 0.000 0.813 50 A CB 0.396 19.453 19.000 0.096 0.000 1.081 50 A HN 0.763 nan 8.150 nan 0.000 0.507 51 E N 1.616 121.972 120.200 0.259 0.000 2.204 51 E HA 0.434 4.786 4.350 0.003 0.000 0.276 51 E C -1.701 175.096 176.600 0.327 0.000 0.974 51 E CA -0.545 56.002 56.400 0.245 0.000 0.815 51 E CB 0.962 30.743 29.700 0.135 0.000 1.119 51 E HN 0.629 nan 8.360 nan 0.000 0.393 52 Y N 4.885 125.296 120.300 0.184 0.000 2.342 52 Y HA 0.306 4.858 4.550 0.003 0.000 0.338 52 Y C -1.140 174.767 175.900 0.011 0.000 0.965 52 Y CA -0.522 57.603 58.100 0.041 0.000 1.159 52 Y CB 0.515 39.033 38.460 0.097 0.000 1.157 52 Y HN 0.399 nan 8.280 nan 0.000 0.486 53 K N 5.627 125.701 120.400 -0.544 0.000 2.565 53 K HA 0.455 4.777 4.320 0.003 0.000 0.251 53 K C -0.671 175.714 176.600 -0.357 0.000 0.956 53 K CA -0.907 55.225 56.287 -0.258 0.000 0.809 53 K CB 1.866 34.387 32.500 0.035 0.000 1.267 53 K HN 0.667 nan 8.250 nan 0.000 0.438 54 R N 1.163 121.525 120.500 -0.229 0.000 2.093 54 R HA 0.079 4.421 4.340 0.003 0.000 0.224 54 R C 0.387 176.639 176.300 -0.080 0.000 1.101 54 R CA 1.067 57.066 56.100 -0.169 0.000 0.979 54 R CB 0.254 30.527 30.300 -0.046 0.000 0.877 54 R HN 0.538 nan 8.270 nan 0.000 0.441 55 K N -0.104 120.288 120.400 -0.013 0.000 2.466 55 K HA 0.291 4.613 4.320 0.003 0.000 0.260 55 K C -1.378 175.187 176.600 -0.058 0.000 1.011 55 K CA -0.561 55.698 56.287 -0.047 0.000 0.871 55 K CB 2.286 34.747 32.500 -0.066 0.000 1.404 55 K HN 0.027 nan 8.250 nan 0.000 0.450 56 S N -0.248 115.347 115.700 -0.176 0.000 2.543 56 S HA 0.346 4.818 4.470 0.003 0.000 0.274 56 S C -2.497 171.886 174.600 -0.362 0.000 1.149 56 S CA -1.008 57.002 58.200 -0.316 0.000 0.866 56 S CB 1.716 64.885 63.200 -0.053 0.000 1.111 56 S HN 0.456 nan 8.310 nan 0.000 0.457 57 P HA -0.046 nan 4.420 nan 0.000 0.223 57 P C 1.081 178.182 177.300 -0.331 0.000 1.144 57 P CA 1.152 63.955 63.100 -0.495 0.000 0.783 57 P CB -0.306 30.851 31.700 -0.906 0.000 0.771 58 S N -2.121 113.437 115.700 -0.235 0.000 2.631 58 S HA 0.389 4.861 4.470 0.003 0.000 0.217 58 S C 1.555 176.091 174.600 -0.107 0.000 0.958 58 S CA 0.377 58.490 58.200 -0.146 0.000 0.920 58 S CB -0.505 62.644 63.200 -0.085 0.000 0.776 58 S HN 0.317 nan 8.310 nan 0.000 0.517 59 G N 0.342 109.071 108.800 -0.118 0.000 2.284 59 G HA2 -0.190 3.772 3.960 0.003 0.000 0.201 59 G HA3 -0.190 3.772 3.960 0.003 0.000 0.201 59 G C -0.124 174.734 174.900 -0.070 0.000 0.998 59 G CA -0.224 44.824 45.100 -0.087 0.000 0.651 59 G HN 0.497 nan 8.290 nan 0.000 0.489 60 L N 1.813 122.997 121.223 -0.064 0.000 2.506 60 L HA 0.595 4.937 4.340 0.003 0.000 0.281 60 L C -0.265 176.568 176.870 -0.062 0.000 1.228 60 L CA 0.909 55.718 54.840 -0.051 0.000 0.850 60 L CB 0.909 42.947 42.059 -0.034 0.000 1.110 60 L HN 0.220 nan 8.230 nan 0.000 0.496 61 D N 3.323 123.689 120.400 -0.057 0.000 2.362 61 D HA 0.268 4.911 4.640 0.003 0.000 0.228 61 D C -1.667 174.599 176.300 -0.055 0.000 1.326 61 D CA -0.091 53.875 54.000 -0.058 0.000 0.927 61 D CB 0.801 41.569 40.800 -0.052 0.000 1.501 61 D HN 0.452 nan 8.370 nan 0.000 0.519 62 V N 0.437 120.308 119.914 -0.072 0.000 2.789 62 V HA 0.712 4.834 4.120 0.003 0.000 0.311 62 V C -0.669 175.383 176.094 -0.070 0.000 1.073 62 V CA -0.655 61.604 62.300 -0.069 0.000 0.921 62 V CB 2.136 33.911 31.823 -0.081 0.000 1.009 62 V HN 0.228 nan 8.190 nan 0.000 0.426 63 E N 4.367 124.545 120.200 -0.037 0.000 2.174 63 E HA 0.661 5.013 4.350 0.003 0.000 0.282 63 E C -0.553 176.047 176.600 0.000 0.000 0.992 63 E CA -0.552 55.843 56.400 -0.010 0.000 0.803 63 E CB 1.855 31.557 29.700 0.003 0.000 1.090 63 E HN 0.678 nan 8.360 nan 0.000 0.396 64 R N 2.599 123.120 120.500 0.035 0.000 2.563 64 R HA 0.072 4.414 4.340 0.003 0.000 0.262 64 R C -1.664 174.748 176.300 0.186 0.000 1.128 64 R CA -0.707 55.438 56.100 0.075 0.000 0.969 64 R CB 1.394 31.698 30.300 0.007 0.000 1.251 64 R HN 0.540 nan 8.270 nan 0.000 0.442 65 D N 5.623 126.112 120.400 0.149 0.000 2.451 65 D HA 0.023 4.665 4.640 0.003 0.000 0.254 65 D C -1.147 175.237 176.300 0.141 0.000 1.204 65 D CA -1.163 52.914 54.000 0.127 0.000 0.896 65 D CB 1.279 42.132 40.800 0.088 0.000 1.136 65 D HN 0.237 nan 8.370 nan 0.000 0.499 66 P HA -0.175 nan 4.420 nan 0.000 0.217 66 P C 1.388 178.615 177.300 -0.121 0.000 1.150 66 P CA 0.775 63.619 63.100 -0.427 0.000 0.832 66 P CB 0.230 31.459 31.700 -0.785 0.000 0.787 67 I N 0.030 120.576 120.570 -0.041 0.000 2.286 67 I HA -0.135 4.037 4.170 0.003 0.000 0.245 67 I C 2.467 178.628 176.117 0.075 0.000 1.104 67 I CA 1.407 62.712 61.300 0.007 0.000 1.397 67 I CB -1.526 36.475 38.000 0.003 0.000 1.072 67 I HN -0.006 nan 8.210 nan 0.000 0.417 68 E N 0.620 120.885 120.200 0.108 0.000 2.047 68 E HA -0.240 4.113 4.350 0.003 0.000 0.191 68 E C 2.209 178.947 176.600 0.230 0.000 0.987 68 E CA 1.153 57.635 56.400 0.136 0.000 0.799 68 E CB -0.548 29.215 29.700 0.106 0.000 0.752 68 E HN 0.460 nan 8.360 nan 0.000 0.449 69 Y N 0.439 120.830 120.300 0.152 0.000 2.151 69 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 69 Y C 2.261 178.314 175.900 0.254 0.000 1.166 69 Y CA 2.129 60.378 58.100 0.248 0.000 1.163 69 Y CB -0.241 38.399 38.460 0.300 0.000 0.974 69 Y HN 0.003 nan 8.280 nan 0.000 0.511 70 S N 0.125 115.948 115.700 0.206 0.000 2.371 70 S HA -0.147 4.325 4.470 0.003 0.000 0.224 70 S C 1.798 176.414 174.600 0.026 0.000 1.029 70 S CA 1.395 59.633 58.200 0.063 0.000 0.978 70 S CB -0.227 63.019 63.200 0.075 0.000 0.833 70 S HN 0.420 nan 8.310 nan 0.000 0.466 71 K N 0.249 120.691 120.400 0.071 0.000 2.097 71 K HA -0.073 4.249 4.320 0.003 0.000 0.206 71 K C 1.833 178.481 176.600 0.080 0.000 1.049 71 K CA 1.214 57.536 56.287 0.057 0.000 0.933 71 K CB -0.251 32.292 32.500 0.071 0.000 0.717 71 K HN 0.305 nan 8.250 nan 0.000 0.442 72 F N 1.683 121.618 119.950 -0.025 0.000 2.060 72 F HA -0.175 4.354 4.527 0.003 0.000 0.295 72 F C 2.040 177.832 175.800 -0.013 0.000 1.120 72 F CA 1.390 59.383 58.000 -0.011 0.000 1.205 72 F CB -0.204 38.803 39.000 0.012 0.000 0.986 72 F HN -0.105 nan 8.300 nan 0.000 0.470 73 M N 0.425 119.863 119.600 -0.270 0.000 2.267 73 M HA -0.231 4.251 4.480 0.003 0.000 0.263 73 M C 2.124 178.314 176.300 -0.184 0.000 1.063 73 M CA 1.537 56.656 55.300 -0.302 0.000 1.090 73 M CB -1.555 30.862 32.600 -0.306 0.000 1.392 73 M HN 0.406 nan 8.290 nan 0.000 0.422 74 E N 0.678 120.787 120.200 -0.150 0.000 2.209 74 E HA -0.208 4.144 4.350 0.003 0.000 0.196 74 E C 1.874 178.366 176.600 -0.180 0.000 0.993 74 E CA 1.134 57.465 56.400 -0.115 0.000 0.819 74 E CB 0.117 29.770 29.700 -0.077 0.000 0.745 74 E HN 0.518 nan 8.360 nan 0.000 0.477 75 R N -1.227 119.060 120.500 -0.355 0.000 2.189 75 R HA -0.095 4.247 4.340 0.003 0.000 0.218 75 R C 1.053 176.932 176.300 -0.702 0.000 1.074 75 R CA 1.304 57.047 56.100 -0.595 0.000 0.991 75 R CB 0.048 29.778 30.300 -0.949 0.000 0.883 75 R HN 0.366 nan 8.270 nan 0.000 0.457 76 Y N -0.821 119.407 120.300 -0.120 0.000 2.572 76 Y HA 0.397 4.950 4.550 0.004 0.000 0.274 76 Y C 0.935 176.878 175.900 0.072 0.000 1.135 76 Y CA -0.493 57.583 58.100 -0.041 0.000 1.230 76 Y CB 0.116 38.513 38.460 -0.105 0.000 1.293 76 Y HN -0.087 nan 8.280 nan 0.000 0.501 77 A N 0.813 123.730 122.820 0.160 0.000 2.445 77 A HA 0.282 4.605 4.320 0.003 0.000 0.242 77 A C 1.334 178.965 177.584 0.079 0.000 1.075 77 A CA 0.080 52.196 52.037 0.131 0.000 0.777 77 A CB 0.596 19.628 19.000 0.053 0.000 1.013 77 A HN 0.231 nan 8.150 nan 0.000 0.493 78 V N 1.662 121.557 119.914 -0.033 0.000 2.719 78 V HA 0.366 4.488 4.120 0.003 0.000 0.252 78 V C 1.071 177.017 176.094 -0.246 0.000 1.065 78 V CA 2.139 64.190 62.300 -0.415 0.000 1.086 78 V CB -0.338 31.131 31.823 -0.590 0.000 0.700 78 V HN 1.381 nan 8.190 nan 0.000 0.467 79 G N -1.439 107.304 108.800 -0.096 0.000 2.559 79 G HA2 0.508 4.470 3.960 0.003 0.000 0.291 79 G HA3 0.508 4.470 3.960 0.003 0.000 0.291 79 G C -1.869 173.031 174.900 0.001 0.000 1.424 79 G CA -0.735 44.334 45.100 -0.052 0.000 0.786 79 G HN 0.114 nan 8.290 nan 0.000 0.485 80 L N 0.255 121.488 121.223 0.016 0.000 2.333 80 L HA 0.796 5.138 4.340 0.003 0.000 0.269 80 L C 0.013 176.918 176.870 0.059 0.000 1.010 80 L CA -1.053 53.820 54.840 0.056 0.000 0.818 80 L CB 2.257 44.352 42.059 0.060 0.000 1.306 80 L HN 0.561 nan 8.230 nan 0.000 0.430 81 S N 2.727 118.482 115.700 0.092 0.000 2.756 81 S HA 0.601 5.074 4.470 0.003 0.000 0.303 81 S C -0.913 173.751 174.600 0.107 0.000 1.135 81 S CA -0.651 57.588 58.200 0.065 0.000 1.066 81 S CB 0.540 63.765 63.200 0.042 0.000 1.008 81 S HN 0.349 nan 8.310 nan 0.000 0.482 82 I N 5.046 125.667 120.570 0.084 0.000 2.354 82 I HA 0.385 4.557 4.170 0.003 0.000 0.292 82 I C -0.182 175.984 176.117 0.083 0.000 0.989 82 I CA -0.971 60.405 61.300 0.126 0.000 1.188 82 I CB 1.364 39.417 38.000 0.088 0.000 1.342 82 I HN 0.529 nan 8.210 nan 0.000 0.457 83 L N 6.488 127.774 121.223 0.105 0.000 2.360 83 L HA 0.197 4.539 4.340 0.003 0.000 0.276 83 L C 1.294 178.221 176.870 0.095 0.000 1.121 83 L CA 0.537 55.393 54.840 0.026 0.000 0.845 83 L CB 1.195 43.257 42.059 0.005 0.000 1.143 83 L HN 0.795 nan 8.230 nan 0.000 0.452 84 T N -1.181 113.423 114.554 0.082 0.000 3.044 84 T HA 0.137 4.489 4.350 0.003 0.000 0.260 84 T C 0.563 175.324 174.700 0.102 0.000 1.019 84 T CA -0.407 61.767 62.100 0.123 0.000 0.921 84 T CB 0.393 69.392 68.868 0.219 0.000 1.053 84 T HN 0.410 nan 8.240 nan 0.000 0.533 85 E N 1.984 122.284 120.200 0.166 0.000 2.344 85 E HA 0.102 4.454 4.350 0.003 0.000 0.270 85 E C 0.353 177.112 176.600 0.264 0.000 1.021 85 E CA 0.164 56.732 56.400 0.279 0.000 0.887 85 E CB 0.958 30.972 29.700 0.523 0.000 0.997 85 E HN 0.513 nan 8.360 nan 0.000 0.429 86 E N 3.621 123.913 120.200 0.154 0.000 2.086 86 E HA -0.098 4.254 4.350 0.003 0.000 0.190 86 E C 1.646 178.273 176.600 0.045 0.000 0.975 86 E CA 0.557 57.006 56.400 0.082 0.000 0.813 86 E CB 0.170 29.869 29.700 -0.001 0.000 0.768 86 E HN 0.403 nan 8.360 nan 0.000 0.457 87 K N 0.152 120.544 120.400 -0.013 0.000 2.116 87 K HA -0.082 4.240 4.320 0.003 0.000 0.203 87 K C 1.409 177.778 176.600 -0.385 0.000 1.052 87 K CA 1.029 57.165 56.287 -0.252 0.000 0.952 87 K CB 0.155 32.382 32.500 -0.455 0.000 0.729 87 K HN 0.099 nan 8.250 nan 0.000 0.446 88 Y N -1.563 118.740 120.300 0.006 0.000 2.503 88 Y HA 0.126 4.678 4.550 0.004 0.000 0.277 88 Y C 1.105 176.724 175.900 -0.468 0.000 1.102 88 Y CA 0.242 58.189 58.100 -0.254 0.000 1.261 88 Y CB 0.424 38.691 38.460 -0.322 0.000 1.096 88 Y HN -0.037 nan 8.280 nan 0.000 0.546 89 F N -1.024 119.036 119.950 0.184 0.000 2.706 89 F HA 0.243 4.772 4.527 0.003 0.000 0.308 89 F C 0.756 176.596 175.800 0.066 0.000 1.095 89 F CA -0.139 57.934 58.000 0.122 0.000 1.244 89 F CB 0.001 39.103 39.000 0.170 0.000 1.063 89 F HN -0.052 nan 8.300 nan 0.000 0.582 90 N N 0.924 119.728 118.700 0.174 0.000 2.754 90 N HA -0.137 4.605 4.740 0.003 0.000 0.248 90 N C 0.438 176.037 175.510 0.148 0.000 1.093 90 N CA 0.268 53.383 53.050 0.108 0.000 0.699 90 N CB -0.799 37.725 38.487 0.060 0.000 1.016 90 N HN 0.472 nan 8.380 nan 0.000 0.552 91 G N -0.468 108.445 108.800 0.188 0.000 2.535 91 G HA2 0.704 4.666 3.960 0.003 0.000 0.303 91 G HA3 0.704 4.666 3.960 0.003 0.000 0.303 91 G C -0.279 174.682 174.900 0.101 0.000 1.237 91 G CA 0.475 45.677 45.100 0.170 0.000 0.986 91 G HN 0.500 nan 8.290 nan 0.000 0.494 92 S N -2.332 113.420 115.700 0.086 0.000 2.567 92 S HA 0.277 4.749 4.470 0.003 0.000 0.270 92 S C 0.127 174.789 174.600 0.102 0.000 1.152 92 S CA -0.804 57.420 58.200 0.040 0.000 0.835 92 S CB 0.486 63.718 63.200 0.053 0.000 1.115 92 S HN 0.578 nan 8.310 nan 0.000 0.459 93 Y N 0.306 120.594 120.300 -0.021 0.000 2.274 93 Y HA -0.113 4.439 4.550 0.003 0.000 0.290 93 Y C 2.597 178.371 175.900 -0.210 0.000 1.145 93 Y CA 1.211 59.222 58.100 -0.149 0.000 1.203 93 Y CB 0.026 38.350 38.460 -0.226 0.000 0.984 93 Y HN 0.858 nan 8.280 nan 0.000 0.533 94 E N 0.276 120.512 120.200 0.061 0.000 2.110 94 E HA -0.144 4.208 4.350 0.003 0.000 0.193 94 E C 2.002 178.594 176.600 -0.014 0.000 0.988 94 E CA 1.847 58.256 56.400 0.016 0.000 0.804 94 E CB -0.274 29.472 29.700 0.076 0.000 0.745 94 E HN 0.203 nan 8.360 nan 0.000 0.458 95 T N 1.050 115.606 114.554 0.003 0.000 2.708 95 T HA -0.111 4.241 4.350 0.003 0.000 0.266 95 T C 1.816 176.479 174.700 -0.062 0.000 1.037 95 T CA 1.112 63.191 62.100 -0.035 0.000 1.146 95 T CB -0.349 68.512 68.868 -0.013 0.000 0.865 95 T HN 0.171 nan 8.240 nan 0.000 0.435 96 L N 0.647 121.847 121.223 -0.039 0.000 2.042 96 L HA -0.141 4.201 4.340 0.003 0.000 0.210 96 L C 2.948 179.755 176.870 -0.105 0.000 1.076 96 L CA 1.528 56.330 54.840 -0.063 0.000 0.749 96 L CB -0.274 41.750 42.059 -0.059 0.000 0.893 96 L HN 0.176 nan 8.230 nan 0.000 0.432 97 R N 0.145 120.561 120.500 -0.140 0.000 2.080 97 R HA -0.204 4.138 4.340 0.003 0.000 0.236 97 R C 2.289 178.536 176.300 -0.088 0.000 1.137 97 R CA 1.739 57.752 56.100 -0.145 0.000 0.943 97 R CB -0.166 30.025 30.300 -0.180 0.000 0.846 97 R HN 0.416 nan 8.270 nan 0.000 0.431 98 K N 0.107 120.467 120.400 -0.067 0.000 2.063 98 K HA -0.127 4.195 4.320 0.003 0.000 0.208 98 K C 2.199 178.766 176.600 -0.056 0.000 1.048 98 K CA 1.422 57.679 56.287 -0.050 0.000 0.928 98 K CB -0.187 32.287 32.500 -0.044 0.000 0.713 98 K HN 0.215 nan 8.250 nan 0.000 0.442 99 I N 1.002 121.529 120.570 -0.071 0.000 2.142 99 I HA -0.282 3.890 4.170 0.003 0.000 0.240 99 I C 2.542 178.628 176.117 -0.052 0.000 1.078 99 I CA 1.187 62.450 61.300 -0.062 0.000 1.343 99 I CB -0.448 37.509 38.000 -0.070 0.000 1.046 99 I HN 0.143 nan 8.210 nan 0.000 0.405 100 A N 0.061 122.842 122.820 -0.066 0.000 1.940 100 A HA -0.198 4.125 4.320 0.003 0.000 0.219 100 A C 2.385 179.934 177.584 -0.060 0.000 1.176 100 A CA 2.200 54.195 52.037 -0.069 0.000 0.631 100 A CB -0.663 18.280 19.000 -0.097 0.000 0.814 100 A HN 0.429 nan 8.150 nan 0.000 0.446 101 S N -0.232 115.435 115.700 -0.055 0.000 2.522 101 S HA 0.000 4.472 4.470 0.003 0.000 0.227 101 S C 1.851 176.432 174.600 -0.031 0.000 0.986 101 S CA 1.018 59.192 58.200 -0.042 0.000 0.929 101 S CB -0.003 63.176 63.200 -0.035 0.000 0.769 101 S HN 0.608 nan 8.310 nan 0.000 0.529 102 S N 0.530 116.212 115.700 -0.029 0.000 2.483 102 S HA 0.205 4.677 4.470 0.003 0.000 0.221 102 S C 0.784 175.373 174.600 -0.018 0.000 1.030 102 S CA 0.048 58.236 58.200 -0.019 0.000 0.925 102 S CB 0.272 63.464 63.200 -0.015 0.000 0.795 102 S HN 0.469 nan 8.310 nan 0.000 0.511 103 V N -0.233 119.667 119.914 -0.023 0.000 3.158 103 V HA 0.831 4.953 4.120 0.003 0.000 0.315 103 V C -0.044 176.033 176.094 -0.028 0.000 1.148 103 V CA -0.608 61.678 62.300 -0.023 0.000 1.042 103 V CB 1.857 33.667 31.823 -0.022 0.000 1.101 103 V HN 0.131 nan 8.190 nan 0.000 0.448 104 S N 0.235 115.918 115.700 -0.028 0.000 2.902 104 S HA 0.490 4.962 4.470 0.003 0.000 0.250 104 S C -0.108 174.474 174.600 -0.030 0.000 1.046 104 S CA -0.227 57.956 58.200 -0.029 0.000 1.069 104 S CB -0.797 62.388 63.200 -0.024 0.000 0.967 104 S HN 1.064 nan 8.310 nan 0.000 0.530 105 I N -2.381 118.170 120.570 -0.033 0.000 2.863 105 I HA 0.734 4.906 4.170 0.003 0.000 0.311 105 I C -3.081 173.010 176.117 -0.043 0.000 1.026 105 I CA -3.189 58.088 61.300 -0.040 0.000 1.077 105 I CB 0.599 38.575 38.000 -0.040 0.000 1.262 105 I HN -0.238 nan 8.210 nan 0.000 0.461 106 P HA 0.223 nan 4.420 nan 0.000 0.265 106 P C -0.942 176.341 177.300 -0.028 0.000 1.187 106 P CA 0.422 63.495 63.100 -0.045 0.000 0.766 106 P CB 0.392 32.057 31.700 -0.058 0.000 0.820 107 I N 2.911 123.468 120.570 -0.022 0.000 2.436 107 I HA 0.327 4.499 4.170 0.003 0.000 0.289 107 I C -0.314 175.800 176.117 -0.004 0.000 1.010 107 I CA -1.058 60.235 61.300 -0.012 0.000 1.098 107 I CB 1.744 39.727 38.000 -0.027 0.000 1.266 107 I HN 0.172 nan 8.210 nan 0.000 0.434 108 L N 7.249 128.476 121.223 0.007 0.000 2.295 108 L HA 0.555 4.897 4.340 0.003 0.000 0.285 108 L C -0.516 176.348 176.870 -0.010 0.000 1.035 108 L CA -0.155 54.687 54.840 0.003 0.000 0.806 108 L CB 1.470 43.530 42.059 0.002 0.000 1.214 108 L HN 0.664 nan 8.230 nan 0.000 0.426 109 M N 4.733 124.321 119.600 -0.021 0.000 2.108 109 M HA 0.349 4.831 4.480 0.003 0.000 0.354 109 M C -0.902 175.371 176.300 -0.045 0.000 1.229 109 M CA -0.538 54.751 55.300 -0.019 0.000 1.081 109 M CB 0.606 33.197 32.600 -0.015 0.000 1.606 109 M HN 0.634 nan 8.290 nan 0.000 0.467 110 K N 4.044 124.407 120.400 -0.062 0.000 2.263 110 K HA 0.377 4.699 4.320 0.003 0.000 0.272 110 K C -1.399 175.099 176.600 -0.170 0.000 1.033 110 K CA -0.190 56.005 56.287 -0.153 0.000 0.884 110 K CB 0.772 33.165 32.500 -0.178 0.000 1.107 110 K HN 0.694 nan 8.250 nan 0.000 0.460 111 D N 2.316 122.581 120.400 -0.225 0.000 2.851 111 D HA 0.265 4.907 4.640 0.003 0.000 0.339 111 D C -1.356 174.744 176.300 -0.335 0.000 1.347 111 D CA -0.512 53.415 54.000 -0.122 0.000 0.888 111 D CB 0.599 41.448 40.800 0.082 0.000 1.431 111 D HN 0.265 nan 8.370 nan 0.000 0.509 112 F N 1.447 121.400 119.950 0.006 0.000 2.300 112 F HA 0.464 4.993 4.527 0.004 0.000 0.364 112 F C 0.504 176.310 175.800 0.011 0.000 1.090 112 F CA -0.585 57.411 58.000 -0.007 0.000 1.200 112 F CB 0.322 39.312 39.000 -0.018 0.000 1.493 112 F HN 0.067 nan 8.300 nan 0.000 0.518 113 I N 3.738 124.357 120.570 0.082 0.000 2.406 113 I HA 0.040 4.212 4.170 0.003 0.000 0.293 113 I C 1.016 177.177 176.117 0.072 0.000 1.101 113 I CA 0.000 61.350 61.300 0.082 0.000 1.334 113 I CB 0.607 38.637 38.000 0.051 0.000 1.421 113 I HN 0.460 nan 8.210 nan 0.000 0.513 114 V N 3.142 123.101 119.914 0.076 0.000 3.477 114 V HA 0.286 4.408 4.120 0.003 0.000 0.297 114 V C 0.232 176.345 176.094 0.031 0.000 1.433 114 V CA 0.022 62.351 62.300 0.049 0.000 1.052 114 V CB -0.564 31.287 31.823 0.045 0.000 0.895 114 V HN 0.808 nan 8.190 nan 0.000 0.438 115 K N -0.815 119.606 120.400 0.036 0.000 2.551 115 K HA 0.504 4.826 4.320 0.003 0.000 0.269 115 K C -0.139 176.458 176.600 -0.004 0.000 0.949 115 K CA -0.472 55.818 56.287 0.005 0.000 0.849 115 K CB 1.935 34.444 32.500 0.014 0.000 1.411 115 K HN -0.061 nan 8.250 nan 0.000 0.432 116 E N 0.652 120.789 120.200 -0.105 0.000 2.130 116 E HA -0.236 4.116 4.350 0.003 0.000 0.196 116 E C 1.543 178.148 176.600 0.010 0.000 0.998 116 E CA 2.151 58.418 56.400 -0.221 0.000 0.806 116 E CB -0.085 29.187 29.700 -0.714 0.000 0.738 116 E HN 0.752 nan 8.360 nan 0.000 0.459 117 S N 0.849 116.572 115.700 0.039 0.000 2.442 117 S HA -0.224 4.248 4.470 0.003 0.000 0.236 117 S C 1.887 176.581 174.600 0.157 0.000 1.007 117 S CA 0.952 59.224 58.200 0.120 0.000 0.965 117 S CB -0.179 63.082 63.200 0.103 0.000 0.773 117 S HN 0.261 nan 8.310 nan 0.000 0.504 118 Q N 0.396 120.285 119.800 0.149 0.000 2.230 118 Q HA 0.138 4.480 4.340 0.003 0.000 0.202 118 Q C 2.046 178.123 176.000 0.127 0.000 0.963 118 Q CA 1.302 57.203 55.803 0.164 0.000 0.866 118 Q CB -0.329 28.507 28.738 0.164 0.000 0.931 118 Q HN 0.636 nan 8.270 nan 0.000 0.452 119 I N 0.732 121.407 120.570 0.176 0.000 2.406 119 I HA -0.219 3.953 4.170 0.003 0.000 0.249 119 I C 1.511 177.675 176.117 0.079 0.000 1.122 119 I CA 0.746 62.146 61.300 0.167 0.000 1.431 119 I CB -0.091 38.118 38.000 0.348 0.000 1.087 119 I HN 0.106 nan 8.210 nan 0.000 0.424 120 D N 1.033 121.564 120.400 0.219 0.000 2.117 120 D HA -0.185 4.457 4.640 0.003 0.000 0.197 120 D C 1.689 178.013 176.300 0.040 0.000 0.987 120 D CA 1.307 55.406 54.000 0.166 0.000 0.829 120 D CB -0.350 40.622 40.800 0.286 0.000 0.961 120 D HN 0.282 nan 8.370 nan 0.000 0.460 121 D N 0.831 121.241 120.400 0.015 0.000 2.104 121 D HA -0.138 4.504 4.640 0.003 0.000 0.194 121 D C 2.063 178.203 176.300 -0.267 0.000 0.994 121 D CA 1.464 55.370 54.000 -0.157 0.000 0.830 121 D CB -0.392 40.253 40.800 -0.258 0.000 0.959 121 D HN 0.144 nan 8.370 nan 0.000 0.452 122 A N 0.011 122.721 122.820 -0.182 0.000 1.902 122 A HA -0.227 4.095 4.320 0.003 0.000 0.217 122 A C 2.241 179.713 177.584 -0.187 0.000 1.181 122 A CA 1.528 53.459 52.037 -0.177 0.000 0.623 122 A CB -1.149 17.798 19.000 -0.089 0.000 0.818 122 A HN 0.395 nan 8.150 nan 0.000 0.443 123 Y N 1.037 121.126 120.300 -0.350 0.000 2.145 123 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 123 Y C 2.143 177.890 175.900 -0.255 0.000 1.145 123 Y CA 2.284 60.138 58.100 -0.410 0.000 1.148 123 Y CB -0.440 37.504 38.460 -0.860 0.000 0.981 123 Y HN 0.449 nan 8.280 nan 0.000 0.507 124 N N -0.316 118.259 118.700 -0.209 0.000 2.289 124 N HA -0.163 4.579 4.740 0.003 0.000 0.184 124 N C 1.305 176.675 175.510 -0.233 0.000 1.016 124 N CA 0.872 53.811 53.050 -0.185 0.000 0.872 124 N CB -0.115 38.390 38.487 0.030 0.000 0.973 124 N HN 0.224 nan 8.380 nan 0.000 0.433 125 L N -0.746 120.299 121.223 -0.297 0.000 2.240 125 L HA 0.126 4.468 4.340 0.003 0.000 0.211 125 L C 1.679 178.386 176.870 -0.271 0.000 1.106 125 L CA 1.307 55.940 54.840 -0.345 0.000 0.793 125 L CB -0.871 40.922 42.059 -0.444 0.000 0.927 125 L HN 0.369 nan 8.230 nan 0.000 0.446 126 G N -2.269 106.359 108.800 -0.287 0.000 2.205 126 G HA2 -0.122 3.840 3.960 0.003 0.000 0.180 126 G HA3 -0.122 3.840 3.960 0.003 0.000 0.180 126 G C 0.549 175.338 174.900 -0.185 0.000 1.004 126 G CA 0.017 44.973 45.100 -0.241 0.000 0.670 126 G HN 0.621 nan 8.290 nan 0.000 0.496 127 A N 0.220 122.938 122.820 -0.171 0.000 2.425 127 A HA 0.564 4.886 4.320 0.003 0.000 0.242 127 A C 1.029 178.563 177.584 -0.082 0.000 1.077 127 A CA 0.861 52.834 52.037 -0.107 0.000 0.781 127 A CB 0.327 19.273 19.000 -0.089 0.000 1.020 127 A HN 0.192 nan 8.150 nan 0.000 0.494 128 D N -0.816 119.558 120.400 -0.043 0.000 2.355 128 D HA 0.101 4.743 4.640 0.003 0.000 0.206 128 D C 0.510 176.819 176.300 0.014 0.000 1.010 128 D CA 1.295 55.285 54.000 -0.016 0.000 0.875 128 D CB 0.636 41.425 40.800 -0.018 0.000 0.966 128 D HN 0.553 nan 8.370 nan 0.000 0.512 129 T N -0.548 114.018 114.554 0.020 0.000 2.731 129 T HA 0.478 4.830 4.350 0.003 0.000 0.300 129 T C -1.786 172.929 174.700 0.025 0.000 1.283 129 T CA -0.557 61.573 62.100 0.050 0.000 1.005 129 T CB 1.855 70.796 68.868 0.122 0.000 1.420 129 T HN -0.262 nan 8.240 nan 0.000 0.503 130 V N 1.344 121.275 119.914 0.028 0.000 3.159 130 V HA 0.757 4.879 4.120 0.003 0.000 0.308 130 V C -1.120 174.953 176.094 -0.034 0.000 1.190 130 V CA -0.891 61.407 62.300 -0.003 0.000 1.037 130 V CB 2.174 34.006 31.823 0.016 0.000 1.060 130 V HN 0.904 nan 8.190 nan 0.000 0.437 131 L N 3.754 124.932 121.223 -0.075 0.000 2.309 131 L HA 0.673 5.015 4.340 0.003 0.000 0.282 131 L C -1.179 175.627 176.870 -0.107 0.000 1.036 131 L CA 0.141 54.906 54.840 -0.126 0.000 0.806 131 L CB 1.210 43.159 42.059 -0.183 0.000 1.220 131 L HN 0.534 nan 8.230 nan 0.000 0.429 132 L N 6.523 127.686 121.223 -0.100 0.000 2.376 132 L HA 0.503 4.845 4.340 0.003 0.000 0.275 132 L C -0.812 176.006 176.870 -0.088 0.000 0.987 132 L CA -0.536 54.262 54.840 -0.069 0.000 0.828 132 L CB 1.856 43.898 42.059 -0.028 0.000 1.249 132 L HN 0.548 nan 8.230 nan 0.000 0.409 133 I N 3.582 124.100 120.570 -0.086 0.000 2.297 133 I HA 0.106 4.279 4.170 0.003 0.000 0.291 133 I C 1.290 177.383 176.117 -0.039 0.000 1.033 133 I CA -0.415 60.838 61.300 -0.077 0.000 1.253 133 I CB 1.659 39.604 38.000 -0.091 0.000 1.396 133 I HN 0.432 nan 8.210 nan 0.000 0.476 134 V N 6.199 126.092 119.914 -0.035 0.000 2.392 134 V HA -0.289 3.833 4.120 0.003 0.000 0.249 134 V C 2.406 178.494 176.094 -0.011 0.000 1.059 134 V CA 2.215 64.503 62.300 -0.019 0.000 1.051 134 V CB -0.873 30.939 31.823 -0.018 0.000 0.658 134 V HN 0.903 nan 8.190 nan 0.000 0.455 135 K N 1.527 121.920 120.400 -0.012 0.000 2.442 135 K HA -0.054 4.268 4.320 0.003 0.000 0.198 135 K C 1.722 178.315 176.600 -0.012 0.000 1.042 135 K CA 1.843 58.125 56.287 -0.008 0.000 0.958 135 K CB -0.440 32.057 32.500 -0.006 0.000 0.766 135 K HN 0.695 nan 8.250 nan 0.000 0.474 136 I N -2.433 118.131 120.570 -0.010 0.000 4.057 136 I HA 0.250 4.422 4.170 0.003 0.000 0.334 136 I C -0.439 175.676 176.117 -0.005 0.000 1.308 136 I CA -0.632 60.660 61.300 -0.014 0.000 1.125 136 I CB 0.310 38.312 38.000 0.003 0.000 1.034 136 I HN -0.087 nan 8.210 nan 0.000 0.401 137 L N 1.563 122.787 121.223 0.001 0.000 2.319 137 L HA 0.552 4.894 4.340 0.003 0.000 0.267 137 L C 0.591 177.465 176.870 0.007 0.000 1.011 137 L CA -0.414 54.430 54.840 0.005 0.000 0.818 137 L CB 1.917 43.980 42.059 0.006 0.000 1.316 137 L HN 0.265 nan 8.230 nan 0.000 0.432 138 T N -2.673 111.886 114.554 0.010 0.000 2.847 138 T HA 0.257 4.609 4.350 0.003 0.000 0.279 138 T C 0.924 175.629 174.700 0.009 0.000 0.984 138 T CA -0.374 61.733 62.100 0.011 0.000 0.988 138 T CB 0.796 69.671 68.868 0.012 0.000 1.040 138 T HN 0.656 nan 8.240 nan 0.000 0.528 139 E N 0.082 120.287 120.200 0.008 0.000 2.077 139 E HA -0.170 4.183 4.350 0.003 0.000 0.193 139 E C 2.321 178.926 176.600 0.008 0.000 0.989 139 E CA 0.951 57.356 56.400 0.008 0.000 0.800 139 E CB 0.015 29.719 29.700 0.007 0.000 0.746 139 E HN 0.577 nan 8.360 nan 0.000 0.452 140 R N 0.277 120.781 120.500 0.008 0.000 2.066 140 R HA -0.125 4.217 4.340 0.003 0.000 0.232 140 R C 2.374 178.679 176.300 0.008 0.000 1.131 140 R CA 1.600 57.705 56.100 0.007 0.000 0.955 140 R CB -0.220 30.083 30.300 0.005 0.000 0.851 140 R HN 0.270 nan 8.270 nan 0.000 0.432 141 E N 0.858 121.063 120.200 0.007 0.000 2.058 141 E HA -0.216 4.137 4.350 0.003 0.000 0.194 141 E C 2.114 178.722 176.600 0.013 0.000 0.997 141 E CA 1.037 57.441 56.400 0.007 0.000 0.801 141 E CB -0.152 29.552 29.700 0.006 0.000 0.746 141 E HN 0.257 nan 8.360 nan 0.000 0.450 142 L N 0.913 122.144 121.223 0.014 0.000 2.012 142 L HA -0.252 4.090 4.340 0.003 0.000 0.210 142 L C 2.664 179.549 176.870 0.024 0.000 1.073 142 L CA 1.508 56.358 54.840 0.016 0.000 0.748 142 L CB -0.185 41.880 42.059 0.010 0.000 0.891 142 L HN 0.180 nan 8.230 nan 0.000 0.431 143 E N -0.814 119.399 120.200 0.021 0.000 2.085 143 E HA -0.220 4.132 4.350 0.003 0.000 0.194 143 E C 2.104 178.725 176.600 0.034 0.000 0.994 143 E CA 1.624 58.039 56.400 0.024 0.000 0.801 143 E CB 0.092 29.803 29.700 0.017 0.000 0.743 143 E HN 0.420 nan 8.360 nan 0.000 0.453 144 S N 0.350 116.068 115.700 0.031 0.000 2.355 144 S HA -0.115 4.357 4.470 0.003 0.000 0.222 144 S C 1.745 176.389 174.600 0.073 0.000 1.031 144 S CA 0.693 58.916 58.200 0.038 0.000 0.993 144 S CB -0.173 63.034 63.200 0.011 0.000 0.859 144 S HN 0.202 nan 8.310 nan 0.000 0.453 145 L N 1.234 122.496 121.223 0.065 0.000 2.131 145 L HA 0.031 4.374 4.340 0.003 0.000 0.210 145 L C 2.140 179.089 176.870 0.132 0.000 1.092 145 L CA 1.146 56.050 54.840 0.107 0.000 0.759 145 L CB -1.362 40.739 42.059 0.071 0.000 0.903 145 L HN 0.287 nan 8.230 nan 0.000 0.435 146 L N -0.527 120.748 121.223 0.086 0.000 2.017 146 L HA -0.155 4.187 4.340 0.003 0.000 0.208 146 L C 2.476 179.396 176.870 0.083 0.000 1.073 146 L CA 1.767 56.652 54.840 0.075 0.000 0.745 146 L CB -0.697 41.392 42.059 0.050 0.000 0.894 146 L HN 0.209 nan 8.230 nan 0.000 0.432 147 E N -1.093 119.157 120.200 0.083 0.000 2.077 147 E HA -0.260 4.092 4.350 0.003 0.000 0.193 147 E C 2.157 178.811 176.600 0.090 0.000 0.989 147 E CA 1.407 57.849 56.400 0.070 0.000 0.800 147 E CB -0.600 29.136 29.700 0.060 0.000 0.746 147 E HN 0.612 nan 8.360 nan 0.000 0.452 148 Y N 1.350 121.657 120.300 0.012 0.000 2.128 148 Y HA -0.242 4.310 4.550 0.003 0.000 0.284 148 Y C 2.289 178.230 175.900 0.069 0.000 1.154 148 Y CA 1.670 59.779 58.100 0.016 0.000 1.149 148 Y CB -0.561 37.924 38.460 0.042 0.000 0.976 148 Y HN 0.022 nan 8.280 nan 0.000 0.505 149 A N 0.301 123.193 122.820 0.120 0.000 1.933 149 A HA -0.193 4.130 4.320 0.003 0.000 0.218 149 A C 2.295 179.902 177.584 0.038 0.000 1.175 149 A CA 1.770 53.863 52.037 0.094 0.000 0.628 149 A CB -0.570 18.498 19.000 0.114 0.000 0.814 149 A HN 0.531 nan 8.150 nan 0.000 0.444 150 R N 0.212 120.721 120.500 0.014 0.000 2.148 150 R HA -0.082 4.261 4.340 0.003 0.000 0.227 150 R C 2.402 178.663 176.300 -0.066 0.000 1.103 150 R CA 1.330 57.426 56.100 -0.008 0.000 0.983 150 R CB -0.379 29.920 30.300 -0.001 0.000 0.874 150 R HN 0.705 nan 8.270 nan 0.000 0.451 151 S N -0.338 115.272 115.700 -0.151 0.000 2.469 151 S HA -0.140 4.332 4.470 0.003 0.000 0.238 151 S C 1.317 175.706 174.600 -0.352 0.000 0.998 151 S CA 0.771 58.810 58.200 -0.269 0.000 0.957 151 S CB -0.187 62.786 63.200 -0.378 0.000 0.764 151 S HN 0.419 nan 8.310 nan 0.000 0.514 152 Y N 1.311 121.435 120.300 -0.294 0.000 2.485 152 Y HA 0.394 4.946 4.550 0.003 0.000 0.260 152 Y C 1.745 177.546 175.900 -0.166 0.000 1.173 152 Y CA -0.088 57.812 58.100 -0.334 0.000 1.252 152 Y CB 0.351 38.561 38.460 -0.416 0.000 1.123 152 Y HN 0.429 nan 8.280 nan 0.000 0.524 153 G N 0.856 109.665 108.800 0.016 0.000 2.147 153 G HA2 -0.305 3.657 3.960 0.003 0.000 0.244 153 G HA3 -0.305 3.657 3.960 0.003 0.000 0.244 153 G C -0.054 174.867 174.900 0.036 0.000 1.005 153 G CA 0.032 45.144 45.100 0.021 0.000 0.713 153 G HN 0.271 nan 8.290 nan 0.000 0.515 154 M N -0.304 119.326 119.600 0.049 0.000 2.472 154 M HA 0.599 5.081 4.480 0.003 0.000 0.331 154 M C -0.100 176.232 176.300 0.053 0.000 1.170 154 M CA -0.771 54.561 55.300 0.053 0.000 1.009 154 M CB 1.852 34.492 32.600 0.065 0.000 1.672 154 M HN 0.078 nan 8.290 nan 0.000 0.453 155 E N 4.715 124.954 120.200 0.065 0.000 2.141 155 E HA 0.406 4.758 4.350 0.003 0.000 0.259 155 E C -2.556 174.170 176.600 0.209 0.000 0.883 155 E CA -2.056 54.402 56.400 0.098 0.000 0.744 155 E CB 1.052 30.774 29.700 0.037 0.000 1.150 155 E HN 0.159 nan 8.360 nan 0.000 0.420 156 P HA 0.056 nan 4.420 nan 0.000 0.272 156 P C -0.691 176.670 177.300 0.102 0.000 1.240 156 P CA -0.622 62.553 63.100 0.125 0.000 0.791 156 P CB 0.817 32.554 31.700 0.063 0.000 0.978 157 L N 2.379 123.531 121.223 -0.118 0.000 2.257 157 L HA 0.376 4.718 4.340 0.003 0.000 0.290 157 L C -0.279 176.439 176.870 -0.253 0.000 1.044 157 L CA -0.401 54.166 54.840 -0.456 0.000 0.810 157 L CB -0.319 41.347 42.059 -0.653 0.000 1.193 157 L HN 0.205 nan 8.230 nan 0.000 0.425 158 I N 4.885 125.336 120.570 -0.198 0.000 2.315 158 I HA 0.277 4.449 4.170 0.003 0.000 0.291 158 I C 0.114 176.150 176.117 -0.135 0.000 1.006 158 I CA -0.420 60.808 61.300 -0.119 0.000 1.265 158 I CB 1.342 39.307 38.000 -0.058 0.000 1.387 158 I HN 0.654 nan 8.210 nan 0.000 0.475 159 E N 8.412 128.540 120.200 -0.120 0.000 2.174 159 E HA 0.533 4.885 4.350 0.003 0.000 0.282 159 E C -0.988 175.571 176.600 -0.069 0.000 0.992 159 E CA -0.647 55.687 56.400 -0.109 0.000 0.803 159 E CB 1.418 31.045 29.700 -0.122 0.000 1.090 159 E HN 0.633 nan 8.360 nan 0.000 0.396 160 I N 1.493 122.029 120.570 -0.058 0.000 2.797 160 I HA 0.483 4.655 4.170 0.003 0.000 0.307 160 I C -0.237 175.866 176.117 -0.024 0.000 1.033 160 I CA -0.846 60.433 61.300 -0.034 0.000 1.071 160 I CB 2.089 40.072 38.000 -0.029 0.000 1.255 160 I HN 0.597 nan 8.210 nan 0.000 0.445 161 N N 1.126 119.820 118.700 -0.011 0.000 2.075 161 N HA 0.069 4.811 4.740 0.003 0.000 0.226 161 N C -0.978 174.534 175.510 0.004 0.000 1.343 161 N CA 0.083 53.133 53.050 -0.000 0.000 0.881 161 N CB 0.945 39.437 38.487 0.009 0.000 1.100 161 N HN 0.936 nan 8.380 nan 0.000 0.495 162 D N -1.092 119.309 120.400 0.002 0.000 2.664 162 D HA 0.169 4.811 4.640 0.003 0.000 0.292 162 D C 0.420 176.721 176.300 0.002 0.000 1.214 162 D CA -0.425 53.578 54.000 0.005 0.000 0.932 162 D CB 0.517 41.322 40.800 0.009 0.000 1.420 162 D HN -0.151 nan 8.370 nan 0.000 0.471 163 E N -0.691 119.511 120.200 0.004 0.000 2.153 163 E HA -0.177 4.175 4.350 0.003 0.000 0.194 163 E C 1.088 177.689 176.600 0.002 0.000 0.988 163 E CA 0.932 57.333 56.400 0.003 0.000 0.811 163 E CB -0.113 29.589 29.700 0.004 0.000 0.746 163 E HN 0.412 nan 8.360 nan 0.000 0.466 164 N N 1.336 120.038 118.700 0.004 0.000 2.142 164 N HA -0.159 4.583 4.740 0.003 0.000 0.186 164 N C 1.272 176.783 175.510 0.002 0.000 1.023 164 N CA 1.391 54.444 53.050 0.004 0.000 0.852 164 N CB -0.043 38.448 38.487 0.006 0.000 0.998 164 N HN 0.020 nan 8.380 nan 0.000 0.424 165 D N -0.109 120.291 120.400 0.000 0.000 2.117 165 D HA -0.125 4.517 4.640 0.003 0.000 0.197 165 D C 1.877 178.174 176.300 -0.006 0.000 0.987 165 D CA 0.539 54.537 54.000 -0.004 0.000 0.829 165 D CB -0.380 40.416 40.800 -0.008 0.000 0.961 165 D HN 0.247 nan 8.370 nan 0.000 0.460 166 L N 0.989 122.209 121.223 -0.005 0.000 2.093 166 L HA -0.119 4.223 4.340 0.003 0.000 0.208 166 L C 1.393 178.262 176.870 -0.002 0.000 1.085 166 L CA 1.679 56.516 54.840 -0.005 0.000 0.755 166 L CB -0.384 41.672 42.059 -0.004 0.000 0.904 166 L HN -0.157 nan 8.230 nan 0.000 0.435 167 D N -0.179 120.221 120.400 0.000 0.000 2.092 167 D HA -0.213 4.429 4.640 0.003 0.000 0.193 167 D C 2.305 178.607 176.300 0.002 0.000 0.994 167 D CA 2.007 56.008 54.000 0.002 0.000 0.828 167 D CB -0.151 40.651 40.800 0.002 0.000 0.963 167 D HN 0.417 nan 8.370 nan 0.000 0.450 168 I N 1.192 121.763 120.570 0.001 0.000 2.179 168 I HA -0.270 3.902 4.170 0.003 0.000 0.242 168 I C 2.528 178.646 176.117 0.002 0.000 1.088 168 I CA 1.172 62.473 61.300 0.002 0.000 1.357 168 I CB -0.303 37.698 38.000 0.001 0.000 1.051 168 I HN -0.077 nan 8.210 nan 0.000 0.409 169 A N 0.519 123.339 122.820 -0.001 0.000 1.940 169 A HA -0.184 4.138 4.320 0.003 0.000 0.219 169 A C 2.182 179.768 177.584 0.004 0.000 1.176 169 A CA 1.499 53.535 52.037 -0.001 0.000 0.631 169 A CB -0.616 18.379 19.000 -0.008 0.000 0.814 169 A HN 0.309 nan 8.150 nan 0.000 0.446 170 L N -0.590 120.635 121.223 0.004 0.000 2.072 170 L HA -0.005 4.337 4.340 0.003 0.000 0.205 170 L C 2.461 179.335 176.870 0.007 0.000 1.079 170 L CA 1.835 56.678 54.840 0.006 0.000 0.752 170 L CB -0.940 41.121 42.059 0.004 0.000 0.906 170 L HN 0.472 nan 8.230 nan 0.000 0.436 171 R N 0.274 120.777 120.500 0.006 0.000 2.081 171 R HA -0.136 4.206 4.340 0.003 0.000 0.235 171 R C 2.070 178.375 176.300 0.007 0.000 1.131 171 R CA 1.762 57.865 56.100 0.006 0.000 0.960 171 R CB -0.307 29.996 30.300 0.005 0.000 0.856 171 R HN 0.516 nan 8.270 nan 0.000 0.436 172 I N -2.479 118.096 120.570 0.009 0.000 3.646 172 I HA 0.263 4.435 4.170 0.003 0.000 0.301 172 I C 0.604 176.730 176.117 0.014 0.000 1.276 172 I CA 0.727 62.033 61.300 0.011 0.000 1.254 172 I CB 0.030 38.037 38.000 0.013 0.000 1.020 172 I HN 0.303 nan 8.210 nan 0.000 0.473 173 G N 1.671 110.478 108.800 0.013 0.000 2.182 173 G HA2 -0.198 3.764 3.960 0.003 0.000 0.248 173 G HA3 -0.198 3.764 3.960 0.003 0.000 0.248 173 G C 0.356 175.270 174.900 0.022 0.000 1.042 173 G CA 0.012 45.121 45.100 0.015 0.000 0.775 173 G HN 0.979 nan 8.290 nan 0.000 0.501 174 A N -0.550 122.285 122.820 0.024 0.000 2.498 174 A HA 0.654 4.976 4.320 0.003 0.000 0.239 174 A C 1.277 178.891 177.584 0.050 0.000 1.068 174 A CA 0.805 52.864 52.037 0.038 0.000 0.766 174 A CB 0.235 19.250 19.000 0.026 0.000 1.003 174 A HN 0.587 nan 8.150 nan 0.000 0.497 175 R N 0.381 120.929 120.500 0.080 0.000 2.446 175 R HA 0.171 4.513 4.340 0.003 0.000 0.254 175 R C -1.070 175.326 176.300 0.161 0.000 0.918 175 R CA 0.095 56.244 56.100 0.081 0.000 1.069 175 R CB 0.735 31.062 30.300 0.046 0.000 1.194 175 R HN 0.590 nan 8.270 nan 0.000 0.534 176 F N 1.948 121.880 119.950 -0.029 0.000 2.771 176 F HA 0.498 5.026 4.527 0.003 0.000 0.365 176 F C -1.081 174.694 175.800 -0.041 0.000 1.169 176 F CA -1.833 56.143 58.000 -0.039 0.000 1.093 176 F CB 0.580 39.557 39.000 -0.039 0.000 1.363 176 F HN -0.212 nan 8.300 nan 0.000 0.496 177 I N 3.594 124.161 120.570 -0.005 0.000 2.493 177 I HA 0.618 4.790 4.170 0.003 0.000 0.298 177 I C 0.419 176.422 176.117 -0.190 0.000 0.998 177 I CA -1.069 60.161 61.300 -0.116 0.000 1.137 177 I CB 2.163 40.137 38.000 -0.043 0.000 1.310 177 I HN 0.658 nan 8.210 nan 0.000 0.445 178 G N 5.755 114.432 108.800 -0.206 0.000 2.478 178 G HA2 0.681 4.643 3.960 0.003 0.000 0.317 178 G HA3 0.681 4.643 3.960 0.003 0.000 0.317 178 G C -1.007 173.825 174.900 -0.114 0.000 1.259 178 G CA -0.344 44.642 45.100 -0.189 0.000 0.933 178 G HN 0.340 nan 8.290 nan 0.000 0.478 179 I N 2.231 122.749 120.570 -0.086 0.000 2.312 179 I HA 0.247 4.419 4.170 0.003 0.000 0.290 179 I C -0.071 176.023 176.117 -0.038 0.000 1.008 179 I CA -0.931 60.338 61.300 -0.051 0.000 1.226 179 I CB 1.491 39.470 38.000 -0.035 0.000 1.371 179 I HN 0.295 nan 8.210 nan 0.000 0.468 180 N N 3.280 121.963 118.700 -0.028 0.000 2.425 180 N HA 0.182 4.924 4.740 0.003 0.000 0.268 180 N C 0.915 176.429 175.510 0.007 0.000 0.991 180 N CA -0.170 52.873 53.050 -0.012 0.000 0.931 180 N CB 1.442 39.922 38.487 -0.012 0.000 1.130 180 N HN 0.604 nan 8.380 nan 0.000 0.493 181 S N 2.766 118.475 115.700 0.015 0.000 2.461 181 S HA 0.002 4.475 4.470 0.003 0.000 0.228 181 S C 0.920 175.540 174.600 0.032 0.000 1.005 181 S CA 0.239 58.452 58.200 0.022 0.000 0.942 181 S CB 0.240 63.454 63.200 0.023 0.000 0.776 181 S HN 0.606 nan 8.310 nan 0.000 0.514 182 R N 1.922 122.447 120.500 0.042 0.000 2.297 182 R HA 0.191 4.533 4.340 0.003 0.000 0.308 182 R C -1.199 175.144 176.300 0.072 0.000 1.029 182 R CA -0.453 55.684 56.100 0.060 0.000 0.929 182 R CB 0.534 30.880 30.300 0.077 0.000 1.046 182 R HN 0.165 nan 8.270 nan 0.000 0.461 183 D N 5.570 126.016 120.400 0.077 0.000 2.325 183 D HA 0.020 4.662 4.640 0.003 0.000 0.251 183 D C 1.380 177.765 176.300 0.141 0.000 1.196 183 D CA -0.086 53.964 54.000 0.084 0.000 0.866 183 D CB 1.003 41.844 40.800 0.069 0.000 1.101 183 D HN 0.624 nan 8.370 nan 0.000 0.476 184 L N 3.226 124.545 121.223 0.160 0.000 2.081 184 L HA -0.193 4.149 4.340 0.003 0.000 0.212 184 L C 2.346 179.427 176.870 0.353 0.000 1.080 184 L CA 1.230 56.235 54.840 0.276 0.000 0.754 184 L CB -0.286 41.885 42.059 0.186 0.000 0.893 184 L HN 0.584 nan 8.230 nan 0.000 0.433 185 E N 0.046 120.356 120.200 0.184 0.000 2.046 185 E HA -0.199 4.153 4.350 0.003 0.000 0.190 185 E C 1.921 178.663 176.600 0.237 0.000 0.982 185 E CA 1.881 58.386 56.400 0.174 0.000 0.800 185 E CB 0.148 29.881 29.700 0.054 0.000 0.756 185 E HN 0.516 nan 8.360 nan 0.000 0.449 186 T N -2.146 112.500 114.554 0.154 0.000 3.040 186 T HA 0.180 4.532 4.350 0.003 0.000 0.250 186 T C 1.288 176.034 174.700 0.078 0.000 1.058 186 T CA 0.319 62.481 62.100 0.104 0.000 0.988 186 T CB 0.065 68.973 68.868 0.066 0.000 0.993 186 T HN 0.339 nan 8.240 nan 0.000 0.519 187 L N -0.744 120.543 121.223 0.105 0.000 4.937 187 L HA -0.171 4.171 4.340 0.003 0.000 0.422 187 L C -0.003 176.891 176.870 0.041 0.000 1.059 187 L CA 0.557 55.432 54.840 0.060 0.000 1.111 187 L CB -2.201 39.844 42.059 -0.023 0.000 2.033 187 L HN 0.449 nan 8.230 nan 0.000 0.708 188 E N 0.976 121.204 120.200 0.045 0.000 2.354 188 E HA 0.480 4.832 4.350 0.003 0.000 0.269 188 E C 0.087 176.709 176.600 0.036 0.000 1.036 188 E CA -0.317 56.103 56.400 0.033 0.000 0.876 188 E CB 1.403 31.121 29.700 0.031 0.000 1.009 188 E HN 0.195 nan 8.360 nan 0.000 0.416 189 I N 2.997 123.584 120.570 0.028 0.000 2.392 189 I HA 0.180 4.352 4.170 0.003 0.000 0.295 189 I C -0.058 176.073 176.117 0.023 0.000 0.985 189 I CA -0.519 60.798 61.300 0.028 0.000 1.221 189 I CB 1.174 39.189 38.000 0.025 0.000 1.366 189 I HN 0.374 nan 8.210 nan 0.000 0.467 190 N N 6.323 125.037 118.700 0.023 0.000 2.640 190 N HA 0.159 4.901 4.740 0.003 0.000 0.262 190 N C 0.410 175.931 175.510 0.018 0.000 1.174 190 N CA -0.406 52.656 53.050 0.019 0.000 0.791 190 N CB 1.015 39.513 38.487 0.019 0.000 1.279 190 N HN 0.415 nan 8.380 nan 0.000 0.535 191 K N 1.048 121.459 120.400 0.017 0.000 2.147 191 K HA -0.158 4.164 4.320 0.003 0.000 0.205 191 K C 1.149 177.758 176.600 0.016 0.000 1.049 191 K CA 1.062 57.359 56.287 0.017 0.000 0.936 191 K CB 0.211 32.720 32.500 0.016 0.000 0.722 191 K HN 0.501 nan 8.250 nan 0.000 0.446 192 E N 1.888 122.097 120.200 0.014 0.000 2.031 192 E HA -0.173 4.179 4.350 0.003 0.000 0.193 192 E C 1.746 178.354 176.600 0.013 0.000 0.994 192 E CA 1.385 57.793 56.400 0.013 0.000 0.800 192 E CB -0.470 29.238 29.700 0.012 0.000 0.752 192 E HN 0.319 nan 8.360 nan 0.000 0.447 193 N N -0.221 118.486 118.700 0.013 0.000 2.149 193 N HA -0.251 4.491 4.740 0.003 0.000 0.188 193 N C 1.937 177.454 175.510 0.011 0.000 1.019 193 N CA 1.378 54.435 53.050 0.012 0.000 0.857 193 N CB -0.115 38.380 38.487 0.013 0.000 0.997 193 N HN 0.331 nan 8.380 nan 0.000 0.426 194 Q N 0.546 120.353 119.800 0.012 0.000 2.119 194 Q HA -0.101 4.241 4.340 0.003 0.000 0.201 194 Q C 2.039 178.045 176.000 0.011 0.000 0.972 194 Q CA 0.970 56.779 55.803 0.011 0.000 0.847 194 Q CB 0.112 28.859 28.738 0.014 0.000 0.903 194 Q HN 0.385 nan 8.270 nan 0.000 0.433 195 R N 0.254 120.763 120.500 0.015 0.000 2.075 195 R HA -0.095 4.247 4.340 0.003 0.000 0.232 195 R C 2.472 178.780 176.300 0.012 0.000 1.126 195 R CA 1.187 57.297 56.100 0.016 0.000 0.963 195 R CB -0.209 30.102 30.300 0.018 0.000 0.858 195 R HN 0.135 nan 8.270 nan 0.000 0.435 196 K N 1.405 121.811 120.400 0.010 0.000 2.009 196 K HA -0.164 4.158 4.320 0.003 0.000 0.210 196 K C 2.064 178.668 176.600 0.007 0.000 1.049 196 K CA 1.422 57.715 56.287 0.009 0.000 0.929 196 K CB -0.169 32.336 32.500 0.008 0.000 0.714 196 K HN 0.144 nan 8.250 nan 0.000 0.440 197 L N 0.823 122.049 121.223 0.005 0.000 2.012 197 L HA -0.204 4.138 4.340 0.003 0.000 0.210 197 L C 2.598 179.467 176.870 -0.000 0.000 1.073 197 L CA 1.195 56.036 54.840 0.001 0.000 0.748 197 L CB -0.424 41.635 42.059 -0.002 0.000 0.891 197 L HN 0.203 nan 8.230 nan 0.000 0.431 198 I N -0.450 120.120 120.570 0.000 0.000 2.248 198 I HA -0.315 3.857 4.170 0.003 0.000 0.248 198 I C 2.373 178.491 176.117 0.003 0.000 1.107 198 I CA 1.325 62.625 61.300 -0.001 0.000 1.373 198 I CB -0.201 37.801 38.000 0.004 0.000 1.055 198 I HN 0.223 nan 8.210 nan 0.000 0.418 199 S N -0.015 115.688 115.700 0.006 0.000 2.489 199 S HA 0.011 4.483 4.470 0.003 0.000 0.228 199 S C 1.728 176.331 174.600 0.005 0.000 0.995 199 S CA 0.877 59.081 58.200 0.007 0.000 0.934 199 S CB -0.064 63.142 63.200 0.009 0.000 0.771 199 S HN 0.414 nan 8.310 nan 0.000 0.522 200 M N 0.636 120.238 119.600 0.004 0.000 2.495 200 M HA 0.274 4.756 4.480 0.003 0.000 0.237 200 M C -0.183 176.119 176.300 0.003 0.000 1.131 200 M CA 0.350 55.652 55.300 0.003 0.000 1.032 200 M CB 0.042 32.643 32.600 0.003 0.000 1.513 200 M HN 0.143 nan 8.290 nan 0.000 0.488 201 I N 1.419 121.990 120.570 0.002 0.000 2.395 201 I HA 0.192 4.364 4.170 0.003 0.000 0.289 201 I C -1.923 174.196 176.117 0.004 0.000 1.023 201 I CA -2.028 59.273 61.300 0.002 0.000 1.350 201 I CB 0.573 38.572 38.000 -0.001 0.000 1.409 201 I HN -0.185 nan 8.210 nan 0.000 0.507 202 P HA -0.041 nan 4.420 nan 0.000 0.265 202 P C 0.579 177.883 177.300 0.006 0.000 1.187 202 P CA 0.077 63.180 63.100 0.006 0.000 0.766 202 P CB 0.527 32.231 31.700 0.007 0.000 0.820 203 S N 1.152 116.856 115.700 0.006 0.000 2.515 203 S HA -0.140 4.332 4.470 0.003 0.000 0.231 203 S C 1.093 175.696 174.600 0.005 0.000 0.987 203 S CA 0.917 59.120 58.200 0.005 0.000 0.936 203 S CB -1.068 62.135 63.200 0.006 0.000 0.766 203 S HN 0.683 nan 8.310 nan 0.000 0.528 204 N N 1.037 119.740 118.700 0.005 0.000 2.398 204 N HA 0.062 4.804 4.740 0.003 0.000 0.188 204 N C 0.373 175.887 175.510 0.006 0.000 1.122 204 N CA 0.068 53.120 53.050 0.003 0.000 0.866 204 N CB 0.212 38.699 38.487 0.001 0.000 0.970 204 N HN 0.405 nan 8.380 nan 0.000 0.462 205 V N -0.025 119.898 119.914 0.014 0.000 2.472 205 V HA 0.402 4.524 4.120 0.003 0.000 0.290 205 V C 0.084 176.203 176.094 0.042 0.000 1.037 205 V CA -0.780 61.539 62.300 0.032 0.000 0.908 205 V CB 1.636 33.483 31.823 0.040 0.000 0.985 205 V HN -0.111 nan 8.190 nan 0.000 0.454 206 V N 6.713 126.670 119.914 0.071 0.000 2.479 206 V HA 0.259 4.381 4.120 0.003 0.000 0.281 206 V C 0.598 176.784 176.094 0.153 0.000 1.031 206 V CA 0.000 62.356 62.300 0.092 0.000 1.038 206 V CB 0.287 32.139 31.823 0.048 0.000 0.981 206 V HN 0.972 nan 8.190 nan 0.000 0.478 207 K N 4.001 124.430 120.400 0.048 0.000 2.182 207 K HA 0.736 5.058 4.320 0.003 0.000 0.262 207 K C -1.159 175.389 176.600 -0.087 0.000 0.957 207 K CA -0.662 55.616 56.287 -0.016 0.000 0.842 207 K CB 2.234 34.708 32.500 -0.044 0.000 1.099 207 K HN 0.421 nan 8.250 nan 0.000 0.438 208 V N 2.060 121.897 119.914 -0.129 0.000 2.483 208 V HA 0.413 4.535 4.120 0.003 0.000 0.297 208 V C -0.486 175.505 176.094 -0.172 0.000 1.027 208 V CA -1.019 61.166 62.300 -0.192 0.000 0.855 208 V CB 1.571 33.280 31.823 -0.190 0.000 0.995 208 V HN 0.927 nan 8.190 nan 0.000 0.424 209 A N 4.570 127.274 122.820 -0.192 0.000 2.328 209 A HA 0.748 5.070 4.320 0.003 0.000 0.284 209 A C -0.069 177.503 177.584 -0.021 0.000 1.160 209 A CA -0.317 51.680 52.037 -0.066 0.000 0.818 209 A CB 0.370 19.387 19.000 0.029 0.000 1.087 209 A HN 0.864 nan 8.150 nan 0.000 0.504 210 E N 1.197 121.388 120.200 -0.014 0.000 2.288 210 E HA 0.652 5.004 4.350 0.003 0.000 0.268 210 E C -0.899 175.711 176.600 0.016 0.000 0.885 210 E CA -0.721 55.676 56.400 -0.004 0.000 0.767 210 E CB 1.809 31.489 29.700 -0.034 0.000 1.220 210 E HN 0.785 nan 8.360 nan 0.000 0.427 211 S N 0.245 115.962 115.700 0.027 0.000 3.161 211 S HA -0.031 4.441 4.470 0.003 0.000 0.856 211 S C 0.780 175.398 174.600 0.030 0.000 1.047 211 S CA 0.246 58.467 58.200 0.035 0.000 1.225 211 S CB -0.648 62.576 63.200 0.040 0.000 0.864 211 S HN 1.327 nan 8.310 nan 0.000 0.251 212 G N 0.739 109.558 108.800 0.032 0.000 2.180 212 G HA2 -0.296 3.667 3.960 0.003 0.000 0.263 212 G HA3 -0.296 3.667 3.960 0.003 0.000 0.263 212 G C 0.032 174.937 174.900 0.008 0.000 0.989 212 G CA 0.653 45.767 45.100 0.024 0.000 0.692 212 G HN 0.993 nan 8.290 nan 0.000 0.526 213 I N 1.291 121.854 120.570 -0.013 0.000 2.371 213 I HA 0.392 4.564 4.170 0.003 0.000 0.290 213 I C 1.339 177.417 176.117 -0.065 0.000 1.028 213 I CA 0.407 61.660 61.300 -0.078 0.000 1.345 213 I CB 1.584 39.488 38.000 -0.161 0.000 1.407 213 I HN 0.222 nan 8.210 nan 0.000 0.501 214 S N 3.001 118.687 115.700 -0.022 0.000 2.648 214 S HA 0.279 4.751 4.470 0.003 0.000 0.270 214 S C 0.287 175.041 174.600 0.256 0.000 1.080 214 S CA -0.535 57.750 58.200 0.142 0.000 1.159 214 S CB 0.496 63.768 63.200 0.120 0.000 1.091 214 S HN 0.494 nan 8.310 nan 0.000 0.605 215 E N 1.530 121.790 120.200 0.099 0.000 2.221 215 E HA 0.398 4.750 4.350 0.003 0.000 0.268 215 E C 0.226 176.862 176.600 0.060 0.000 0.933 215 E CA -0.663 55.828 56.400 0.152 0.000 0.809 215 E CB 1.769 31.508 29.700 0.065 0.000 1.190 215 E HN 0.184 nan 8.360 nan 0.000 0.406 216 R N 1.890 122.485 120.500 0.158 0.000 2.148 216 R HA -0.149 4.193 4.340 0.003 0.000 0.227 216 R C 1.300 177.577 176.300 -0.039 0.000 1.103 216 R CA 1.893 58.034 56.100 0.067 0.000 0.983 216 R CB -0.027 30.349 30.300 0.127 0.000 0.874 216 R HN 0.517 nan 8.270 nan 0.000 0.451 217 N N 0.194 118.884 118.700 -0.016 0.000 2.166 217 N HA -0.187 4.555 4.740 0.003 0.000 0.186 217 N C 1.460 176.936 175.510 -0.056 0.000 1.019 217 N CA 1.170 54.203 53.050 -0.028 0.000 0.856 217 N CB -0.334 38.149 38.487 -0.008 0.000 0.993 217 N HN 0.199 nan 8.380 nan 0.000 0.426 218 E N 0.532 120.687 120.200 -0.076 0.000 2.077 218 E HA -0.111 4.242 4.350 0.003 0.000 0.193 218 E C 1.958 178.463 176.600 -0.157 0.000 0.989 218 E CA 0.969 57.314 56.400 -0.093 0.000 0.800 218 E CB -0.171 29.468 29.700 -0.100 0.000 0.746 218 E HN 0.516 nan 8.360 nan 0.000 0.452 219 I N 0.767 121.153 120.570 -0.306 0.000 2.179 219 I HA -0.254 3.918 4.170 0.003 0.000 0.242 219 I C 2.421 178.349 176.117 -0.314 0.000 1.088 219 I CA 0.990 61.941 61.300 -0.581 0.000 1.357 219 I CB -0.181 37.345 38.000 -0.789 0.000 1.051 219 I HN 0.013 nan 8.210 nan 0.000 0.409 220 E N 1.093 121.191 120.200 -0.170 0.000 2.070 220 E HA -0.240 4.112 4.350 0.003 0.000 0.197 220 E C 2.040 178.632 176.600 -0.013 0.000 1.004 220 E CA 1.477 57.838 56.400 -0.064 0.000 0.805 220 E CB -0.127 29.550 29.700 -0.039 0.000 0.744 220 E HN 0.413 nan 8.360 nan 0.000 0.451 221 E N -0.505 119.685 120.200 -0.015 0.000 2.058 221 E HA -0.193 4.159 4.350 0.003 0.000 0.194 221 E C 1.920 178.552 176.600 0.053 0.000 0.997 221 E CA 0.845 57.255 56.400 0.015 0.000 0.801 221 E CB -0.131 29.573 29.700 0.008 0.000 0.746 221 E HN 0.130 nan 8.360 nan 0.000 0.450 222 L N 0.888 122.161 121.223 0.084 0.000 2.079 222 L HA -0.173 4.169 4.340 0.003 0.000 0.210 222 L C 2.399 179.404 176.870 0.223 0.000 1.081 222 L CA 1.483 56.434 54.840 0.184 0.000 0.752 222 L CB -0.915 41.355 42.059 0.352 0.000 0.896 222 L HN 0.011 nan 8.230 nan 0.000 0.433 223 R N 1.133 121.786 120.500 0.255 0.000 2.081 223 R HA -0.204 4.138 4.340 0.003 0.000 0.235 223 R C 2.172 178.545 176.300 0.121 0.000 1.131 223 R CA 1.851 58.095 56.100 0.240 0.000 0.960 223 R CB -0.256 30.174 30.300 0.216 0.000 0.856 223 R HN 0.482 nan 8.270 nan 0.000 0.436 224 K N -0.706 119.744 120.400 0.083 0.000 2.283 224 K HA -0.060 4.262 4.320 0.003 0.000 0.202 224 K C 1.385 178.015 176.600 0.049 0.000 1.048 224 K CA 1.070 57.390 56.287 0.055 0.000 0.948 224 K CB -0.321 32.203 32.500 0.039 0.000 0.742 224 K HN 0.104 nan 8.250 nan 0.000 0.458 225 L N 0.585 121.843 121.223 0.057 0.000 2.610 225 L HA 0.237 4.579 4.340 0.003 0.000 0.232 225 L C 1.162 178.054 176.870 0.036 0.000 1.149 225 L CA 1.455 56.322 54.840 0.044 0.000 0.872 225 L CB -0.332 41.756 42.059 0.048 0.000 0.992 225 L HN 0.680 nan 8.230 nan 0.000 0.447 226 G N -1.592 107.233 108.800 0.042 0.000 2.157 226 G HA2 -0.229 3.733 3.960 0.003 0.000 0.239 226 G HA3 -0.229 3.733 3.960 0.003 0.000 0.239 226 G C 0.327 175.231 174.900 0.006 0.000 0.982 226 G CA 0.105 45.221 45.100 0.026 0.000 0.650 226 G HN 0.098 nan 8.290 nan 0.000 0.527 227 V N 0.828 120.744 119.914 0.002 0.000 2.637 227 V HA 0.218 4.340 4.120 0.003 0.000 0.296 227 V C 1.481 177.482 176.094 -0.154 0.000 1.046 227 V CA 0.893 63.134 62.300 -0.099 0.000 1.066 227 V CB 1.270 33.005 31.823 -0.147 0.000 0.968 227 V HN 0.418 nan 8.190 nan 0.000 0.483 228 N N 2.384 120.971 118.700 -0.188 0.000 2.336 228 N HA 0.311 5.053 4.740 0.003 0.000 0.177 228 N C 0.256 175.612 175.510 -0.256 0.000 1.018 228 N CA 0.898 53.866 53.050 -0.137 0.000 0.878 228 N CB 0.142 38.595 38.487 -0.056 0.000 0.997 228 N HN 0.800 nan 8.380 nan 0.000 0.433 229 A N -0.331 122.191 122.820 -0.496 0.000 2.593 229 A HA 0.737 5.059 4.320 0.003 0.000 0.290 229 A C -1.814 175.201 177.584 -0.948 0.000 1.126 229 A CA -0.672 51.045 52.037 -0.535 0.000 0.695 229 A CB 0.888 19.804 19.000 -0.141 0.000 1.290 229 A HN 0.050 nan 8.150 nan 0.000 0.414 230 F N -0.089 119.865 119.950 0.005 0.000 2.529 230 F HA 0.597 5.125 4.527 0.003 0.000 0.320 230 F C -0.301 175.486 175.800 -0.023 0.000 1.118 230 F CA -0.475 57.508 58.000 -0.028 0.000 0.915 230 F CB 2.087 41.046 39.000 -0.068 0.000 1.161 230 F HN 0.482 nan 8.300 nan 0.000 0.445 231 L N 5.143 126.420 121.223 0.091 0.000 2.265 231 L HA 0.653 4.995 4.340 0.003 0.000 0.289 231 L C -1.170 175.744 176.870 0.073 0.000 1.033 231 L CA -0.322 54.554 54.840 0.061 0.000 0.814 231 L CB 0.528 42.589 42.059 0.003 0.000 1.203 231 L HN 0.597 nan 8.230 nan 0.000 0.423 232 I N 4.761 125.388 120.570 0.095 0.000 2.418 232 I HA 0.411 4.583 4.170 0.003 0.000 0.287 232 I C 0.571 176.774 176.117 0.142 0.000 1.008 232 I CA -0.304 61.054 61.300 0.097 0.000 1.104 232 I CB 1.893 39.941 38.000 0.080 0.000 1.264 232 I HN 0.692 nan 8.210 nan 0.000 0.438 233 G N 2.543 111.415 108.800 0.121 0.000 2.613 233 G HA2 -0.013 3.949 3.960 0.003 0.000 0.218 233 G HA3 -0.013 3.949 3.960 0.003 0.000 0.218 233 G C 1.166 176.133 174.900 0.112 0.000 1.508 233 G CA 0.363 45.535 45.100 0.122 0.000 0.788 233 G HN 0.491 nan 8.290 nan 0.000 0.603 234 S N 1.528 117.279 115.700 0.084 0.000 2.368 234 S HA -0.246 4.226 4.470 0.003 0.000 0.226 234 S C 2.767 177.421 174.600 0.090 0.000 1.044 234 S CA 2.447 60.686 58.200 0.065 0.000 1.062 234 S CB -0.568 62.664 63.200 0.053 0.000 0.931 234 S HN 0.655 nan 8.310 nan 0.000 0.440 235 S N 1.803 117.583 115.700 0.133 0.000 2.382 235 S HA 0.001 4.473 4.470 0.003 0.000 0.228 235 S C 1.828 176.541 174.600 0.189 0.000 1.027 235 S CA 0.991 59.294 58.200 0.171 0.000 0.991 235 S CB -0.695 62.661 63.200 0.261 0.000 0.823 235 S HN 0.446 nan 8.310 nan 0.000 0.469 236 L N -0.074 121.298 121.223 0.249 0.000 2.156 236 L HA 0.028 4.370 4.340 0.003 0.000 0.208 236 L C 2.851 179.898 176.870 0.296 0.000 1.095 236 L CA 0.827 55.842 54.840 0.292 0.000 0.770 236 L CB -0.458 41.826 42.059 0.375 0.000 0.914 236 L HN 0.331 nan 8.230 nan 0.000 0.439 237 M N -0.534 119.159 119.600 0.155 0.000 2.156 237 M HA -0.136 4.346 4.480 0.003 0.000 0.264 237 M C 2.347 178.652 176.300 0.009 0.000 1.067 237 M CA 1.633 56.921 55.300 -0.021 0.000 1.131 237 M CB -0.981 31.532 32.600 -0.143 0.000 1.368 237 M HN 0.166 nan 8.290 nan 0.000 0.416 238 R N -0.061 120.458 120.500 0.032 0.000 2.092 238 R HA -0.061 4.281 4.340 0.003 0.000 0.231 238 R C 0.575 176.899 176.300 0.039 0.000 1.119 238 R CA 0.876 56.990 56.100 0.024 0.000 0.970 238 R CB -0.098 30.218 30.300 0.026 0.000 0.864 238 R HN 0.230 nan 8.270 nan 0.000 0.440 239 N N -0.564 118.177 118.700 0.068 0.000 2.675 239 N HA 0.161 4.903 4.740 0.003 0.000 0.254 239 N C -2.436 173.133 175.510 0.098 0.000 1.224 239 N CA -1.980 51.102 53.050 0.054 0.000 0.777 239 N CB 1.549 40.042 38.487 0.010 0.000 1.256 239 N HN -0.261 nan 8.380 nan 0.000 0.531 240 P HA -0.134 nan 4.420 nan 0.000 0.217 240 P C 0.889 178.343 177.300 0.257 0.000 1.148 240 P CA 1.090 64.367 63.100 0.295 0.000 0.834 240 P CB 0.557 32.441 31.700 0.306 0.000 0.783 241 E N -0.189 120.081 120.200 0.117 0.000 2.160 241 E HA -0.181 4.171 4.350 0.003 0.000 0.195 241 E C 1.772 178.313 176.600 -0.099 0.000 0.991 241 E CA 1.061 57.496 56.400 0.058 0.000 0.810 241 E CB -0.560 29.135 29.700 -0.009 0.000 0.742 241 E HN 0.089 nan 8.360 nan 0.000 0.466 242 K N 0.106 120.382 120.400 -0.208 0.000 2.286 242 K HA -0.182 4.140 4.320 0.003 0.000 0.203 242 K C 2.003 178.161 176.600 -0.737 0.000 1.045 242 K CA 0.747 56.708 56.287 -0.544 0.000 0.935 242 K CB -0.348 31.724 32.500 -0.713 0.000 0.737 242 K HN 0.237 nan 8.250 nan 0.000 0.460 243 I N 2.047 122.390 120.570 -0.378 0.000 2.315 243 I HA -0.292 3.880 4.170 0.003 0.000 0.251 243 I C 1.750 177.637 176.117 -0.382 0.000 1.125 243 I CA 1.671 62.809 61.300 -0.269 0.000 1.392 243 I CB -0.018 37.856 38.000 -0.211 0.000 1.065 243 I HN 0.038 nan 8.210 nan 0.000 0.424 244 K N -0.024 120.111 120.400 -0.443 0.000 2.148 244 K HA -0.141 4.181 4.320 0.003 0.000 0.204 244 K C 1.970 178.418 176.600 -0.253 0.000 1.050 244 K CA 1.575 57.610 56.287 -0.420 0.000 0.942 244 K CB -0.124 32.190 32.500 -0.309 0.000 0.724 244 K HN 0.474 nan 8.250 nan 0.000 0.446 245 E N -0.083 119.952 120.200 -0.275 0.000 2.076 245 E HA -0.094 4.259 4.350 0.003 0.000 0.190 245 E C 1.732 178.314 176.600 -0.031 0.000 0.979 245 E CA 0.762 57.056 56.400 -0.177 0.000 0.807 245 E CB -0.030 29.532 29.700 -0.230 0.000 0.761 245 E HN 0.160 nan 8.360 nan 0.000 0.454 246 F N 0.564 120.460 119.950 -0.091 0.000 2.216 246 F HA -0.128 4.400 4.527 0.003 0.000 0.300 246 F C 2.085 177.834 175.800 -0.086 0.000 1.085 246 F CA 0.615 58.558 58.000 -0.094 0.000 1.326 246 F CB -0.472 38.480 39.000 -0.081 0.000 1.027 246 F HN 0.020 nan 8.300 nan 0.000 0.497 247 I N -0.365 120.259 120.570 0.090 0.000 2.761 247 I HA -0.087 4.085 4.170 0.003 0.000 0.261 247 I C 1.027 177.157 176.117 0.022 0.000 1.198 247 I CA 0.300 61.629 61.300 0.048 0.000 1.482 247 I CB -0.696 37.308 38.000 0.006 0.000 1.100 247 I HN -0.078 nan 8.210 nan 0.000 0.445 248 L N 0.000 121.224 121.223 0.002 0.000 2.949 248 L HA 0.000 4.342 4.340 0.003 0.000 0.249 248 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 248 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502