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 3ggp_1_B DATA FIRST_RESID 26 DATA SEQUENCE KSLSMQNVLI VGVGFMGGSF AKSLRRSGFK GKIYGYDINP ESISKAVDLG DATA SEQUENCE IIDEGTTSIA KVEDFSPDFV MLSSPVRTFR EIAKKLSYIL SEDATVTDQG DATA SEQUENCE SVKGKLVYDL ENILGKRFVG GHPIAGTEKS GVEYSLDNLY EGKKVILTPT DATA SEQUENCE KKTDKKRLKL VKRVWEDVGG VVEYMSPELH DYVFGVVSHL PHAVAFALVD DATA SEQUENCE TLIHMSTPEV DLFKYPGGGF KDFTRIAKSD PIMWRDIFLE NKENVMKAIE DATA SEQUENCE GFEKSLNHLK ELIVREAEEE LVEYLKEVKI KRME 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.595 176.600 -0.008 0.000 0.988 26 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 26 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 27 S N 1.887 117.580 115.700 -0.011 0.000 2.711 27 S HA 0.220 4.680 4.470 -0.015 0.000 0.247 27 S C 0.593 175.191 174.600 -0.002 0.000 1.079 27 S CA -0.251 57.944 58.200 -0.009 0.000 1.050 27 S CB -0.158 63.033 63.200 -0.015 0.000 0.885 27 S HN 0.400 nan 8.310 nan 0.000 0.498 28 L N 0.124 121.343 121.223 -0.008 0.000 2.933 28 L HA 0.343 4.674 4.340 -0.015 0.000 0.258 28 L C 1.137 178.015 176.870 0.013 0.000 1.253 28 L CA 0.071 54.908 54.840 -0.005 0.000 1.096 28 L CB -0.835 41.212 42.059 -0.018 0.000 1.432 28 L HN 0.360 nan 8.230 nan 0.000 0.418 29 S N -0.400 115.311 115.700 0.018 0.000 2.540 29 S HA 0.368 4.828 4.470 -0.015 0.000 0.218 29 S C 0.387 175.008 174.600 0.036 0.000 0.977 29 S CA -0.341 57.873 58.200 0.023 0.000 0.918 29 S CB -0.073 63.134 63.200 0.012 0.000 0.806 29 S HN 0.672 nan 8.310 nan 0.000 0.496 30 M N -0.660 118.969 119.600 0.047 0.000 2.531 30 M HA 0.728 5.199 4.480 -0.015 0.000 0.286 30 M C -0.435 175.966 176.300 0.169 0.000 1.232 30 M CA -0.751 54.596 55.300 0.077 0.000 0.877 30 M CB 2.104 34.669 32.600 -0.059 0.000 1.726 30 M HN -0.023 nan 8.290 nan 0.000 0.463 31 Q N 0.979 120.895 119.800 0.193 0.000 2.521 31 Q HA 0.388 4.718 4.340 -0.015 0.000 0.215 31 Q C -1.011 175.125 176.000 0.226 0.000 0.750 31 Q CA 0.755 56.662 55.803 0.172 0.000 0.945 31 Q CB 1.074 29.864 28.738 0.088 0.000 1.320 31 Q HN 0.830 nan 8.270 nan 0.000 0.501 32 N N 1.056 119.892 118.700 0.227 0.000 2.564 32 N HA 0.334 5.065 4.740 -0.015 0.000 0.248 32 N C -1.380 174.296 175.510 0.276 0.000 0.986 32 N CA -0.105 53.103 53.050 0.262 0.000 0.921 32 N CB 2.128 40.809 38.487 0.323 0.000 1.136 32 N HN -0.005 nan 8.380 nan 0.000 0.509 33 V N 2.667 122.714 119.914 0.222 0.000 2.465 33 V HA 0.298 4.409 4.120 -0.015 0.000 0.279 33 V C 0.152 176.396 176.094 0.251 0.000 1.045 33 V CA -0.738 61.688 62.300 0.210 0.000 0.938 33 V CB 1.569 33.411 31.823 0.032 0.000 0.986 33 V HN 0.417 nan 8.190 nan 0.000 0.467 34 L N 6.653 128.033 121.223 0.263 0.000 2.287 34 L HA 0.587 4.918 4.340 -0.015 0.000 0.287 34 L C -0.422 176.569 176.870 0.201 0.000 1.022 34 L CA 0.190 55.188 54.840 0.264 0.000 0.814 34 L CB 1.114 43.321 42.059 0.247 0.000 1.217 34 L HN 0.531 nan 8.230 nan 0.000 0.420 35 I N 5.776 126.472 120.570 0.210 0.000 2.304 35 I HA 0.259 4.420 4.170 -0.015 0.000 0.291 35 I C -0.526 175.700 176.117 0.182 0.000 1.018 35 I CA -0.373 61.033 61.300 0.178 0.000 1.260 35 I CB 1.394 39.504 38.000 0.185 0.000 1.390 35 I HN 0.268 nan 8.210 nan 0.000 0.475 36 V N 6.500 126.496 119.914 0.137 0.000 2.364 36 V HA 0.591 4.702 4.120 -0.015 0.000 0.272 36 V C 0.551 176.716 176.094 0.119 0.000 1.036 36 V CA -0.291 62.118 62.300 0.182 0.000 0.880 36 V CB 0.770 32.674 31.823 0.134 0.000 0.991 36 V HN 1.020 nan 8.190 nan 0.000 0.460 37 G N 4.126 112.976 108.800 0.084 0.000 2.940 37 G HA2 -0.124 3.827 3.960 -0.015 0.000 0.273 37 G HA3 -0.124 3.827 3.960 -0.015 0.000 0.273 37 G C -0.610 174.340 174.900 0.084 0.000 1.030 37 G CA -0.409 44.729 45.100 0.063 0.000 1.066 37 G HN 0.800 nan 8.290 nan 0.000 0.466 38 V N 3.010 122.963 119.914 0.065 0.000 2.221 38 V HA 0.674 4.785 4.120 -0.015 0.000 0.258 38 V C 1.273 177.426 176.094 0.097 0.000 1.179 38 V CA 0.790 63.142 62.300 0.087 0.000 1.022 38 V CB 0.207 32.075 31.823 0.074 0.000 1.228 38 V HN 1.194 nan 8.190 nan 0.000 0.487 39 G N 0.786 109.663 108.800 0.127 0.000 3.257 39 G HA2 0.385 4.336 3.960 -0.015 0.000 0.205 39 G HA3 0.385 4.336 3.960 -0.015 0.000 0.205 39 G C 0.168 175.202 174.900 0.224 0.000 1.234 39 G CA -0.446 44.756 45.100 0.169 0.000 0.918 39 G HN 0.277 nan 8.290 nan 0.000 0.602 40 F N 0.460 120.485 119.950 0.125 0.000 2.102 40 F HA -0.037 4.480 4.527 -0.016 0.000 0.298 40 F C 2.556 178.443 175.800 0.146 0.000 1.105 40 F CA 2.015 60.097 58.000 0.138 0.000 1.239 40 F CB 0.051 39.127 39.000 0.128 0.000 0.991 40 F HN 0.043 nan 8.300 nan 0.000 0.474 41 M N 0.096 119.748 119.600 0.087 0.000 2.193 41 M HA 0.072 4.543 4.480 -0.015 0.000 0.265 41 M C 2.570 178.963 176.300 0.155 0.000 1.071 41 M CA 1.338 56.663 55.300 0.042 0.000 1.140 41 M CB -2.218 30.499 32.600 0.195 0.000 1.369 41 M HN 0.290 nan 8.290 nan 0.000 0.423 42 G N 0.117 109.014 108.800 0.161 0.000 2.408 42 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.217 42 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.217 42 G C 1.589 176.601 174.900 0.186 0.000 1.150 42 G CA 0.965 46.180 45.100 0.192 0.000 0.776 42 G HN 0.543 nan 8.290 nan 0.000 0.542 43 G N 0.515 109.383 108.800 0.113 0.000 2.408 43 G HA2 -0.085 3.866 3.960 -0.015 0.000 0.217 43 G HA3 -0.085 3.866 3.960 -0.015 0.000 0.217 43 G C 2.085 177.012 174.900 0.044 0.000 1.150 43 G CA 1.310 46.454 45.100 0.073 0.000 0.776 43 G HN 0.400 nan 8.290 nan 0.000 0.542 44 S N 0.299 115.994 115.700 -0.010 0.000 2.356 44 S HA -0.102 4.359 4.470 -0.015 0.000 0.223 44 S C 1.896 176.633 174.600 0.229 0.000 1.032 44 S CA 1.089 59.268 58.200 -0.035 0.000 1.005 44 S CB -0.375 62.636 63.200 -0.314 0.000 0.867 44 S HN 0.387 nan 8.310 nan 0.000 0.449 45 F N 2.612 122.697 119.950 0.224 0.000 2.095 45 F HA -0.115 4.403 4.527 -0.015 0.000 0.298 45 F C 2.328 178.142 175.800 0.023 0.000 1.104 45 F CA 1.067 59.185 58.000 0.195 0.000 1.232 45 F CB -0.906 38.128 39.000 0.057 0.000 0.987 45 F HN 0.169 nan 8.300 nan 0.000 0.475 46 A N 0.151 122.948 122.820 -0.039 0.000 1.902 46 A HA -0.194 4.117 4.320 -0.015 0.000 0.217 46 A C 2.278 179.762 177.584 -0.167 0.000 1.181 46 A CA 1.862 53.796 52.037 -0.170 0.000 0.623 46 A CB -0.691 18.296 19.000 -0.022 0.000 0.818 46 A HN 0.460 nan 8.150 nan 0.000 0.443 47 K N -0.228 120.128 120.400 -0.073 0.000 2.026 47 K HA -0.083 4.228 4.320 -0.015 0.000 0.208 47 K C 2.391 178.945 176.600 -0.077 0.000 1.048 47 K CA 1.534 57.787 56.287 -0.057 0.000 0.929 47 K CB -0.260 32.226 32.500 -0.023 0.000 0.713 47 K HN 0.395 nan 8.250 nan 0.000 0.439 48 S N 1.333 116.997 115.700 -0.060 0.000 2.383 48 S HA -0.151 4.310 4.470 -0.015 0.000 0.229 48 S C 1.829 176.321 174.600 -0.180 0.000 1.030 48 S CA 1.025 59.198 58.200 -0.045 0.000 1.002 48 S CB -0.224 63.054 63.200 0.130 0.000 0.829 48 S HN 0.153 nan 8.310 nan 0.000 0.467 49 L N 1.487 122.477 121.223 -0.388 0.000 1.994 49 L HA -0.013 4.318 4.340 -0.015 0.000 0.208 49 L C 2.381 179.142 176.870 -0.182 0.000 1.071 49 L CA 1.732 56.281 54.840 -0.485 0.000 0.745 49 L CB -0.421 41.117 42.059 -0.869 0.000 0.892 49 L HN 0.109 nan 8.230 nan 0.000 0.431 50 R N -0.905 119.530 120.500 -0.108 0.000 2.081 50 R HA -0.197 4.134 4.340 -0.015 0.000 0.235 50 R C 2.534 178.816 176.300 -0.030 0.000 1.131 50 R CA 1.699 57.791 56.100 -0.014 0.000 0.960 50 R CB -0.262 30.020 30.300 -0.030 0.000 0.856 50 R HN 0.289 nan 8.270 nan 0.000 0.436 51 R N 0.100 120.572 120.500 -0.047 0.000 2.096 51 R HA -0.102 4.229 4.340 -0.015 0.000 0.235 51 R C 1.840 178.122 176.300 -0.030 0.000 1.127 51 R CA 1.902 57.982 56.100 -0.033 0.000 0.968 51 R CB -0.163 30.123 30.300 -0.023 0.000 0.861 51 R HN 0.307 nan 8.270 nan 0.000 0.440 52 S N -1.624 114.050 115.700 -0.044 0.000 2.603 52 S HA 0.113 4.574 4.470 -0.015 0.000 0.229 52 S C 1.237 175.823 174.600 -0.023 0.000 0.972 52 S CA 0.560 58.738 58.200 -0.037 0.000 0.935 52 S CB 0.538 63.699 63.200 -0.064 0.000 0.769 52 S HN 0.627 nan 8.310 nan 0.000 0.536 53 G N 0.347 109.139 108.800 -0.014 0.000 2.229 53 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.189 53 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.189 53 G C -0.129 174.762 174.900 -0.015 0.000 1.000 53 G CA -0.308 44.779 45.100 -0.021 0.000 0.663 53 G HN 0.554 nan 8.290 nan 0.000 0.493 54 F N 3.773 123.636 119.950 -0.145 0.000 2.440 54 F HA 0.372 4.890 4.527 -0.015 0.000 0.379 54 F C 0.926 176.640 175.800 -0.142 0.000 1.061 54 F CA 0.277 58.178 58.000 -0.165 0.000 1.026 54 F CB 0.296 39.160 39.000 -0.225 0.000 0.967 54 F HN 0.034 nan 8.300 nan 0.000 0.547 55 K N 4.439 124.462 120.400 -0.629 0.000 2.118 55 K HA 0.660 4.971 4.320 -0.015 0.000 0.264 55 K C 0.051 175.881 176.600 -1.282 0.000 1.000 55 K CA 0.144 56.027 56.287 -0.674 0.000 0.929 55 K CB 1.123 33.403 32.500 -0.367 0.000 1.021 55 K HN 0.931 nan 8.250 nan 0.000 0.463 56 G N 2.108 110.318 108.800 -0.984 0.000 2.402 56 G HA2 -0.083 3.868 3.960 -0.015 0.000 0.666 56 G HA3 -0.083 3.868 3.960 -0.015 0.000 0.666 56 G C -1.659 172.919 174.900 -0.537 0.000 1.402 56 G CA -0.987 43.541 45.100 -0.953 0.000 0.920 56 G HN 0.453 nan 8.290 nan 0.000 0.651 57 K N -0.201 120.074 120.400 -0.208 0.000 2.174 57 K HA 0.707 5.018 4.320 -0.015 0.000 0.275 57 K C 0.088 176.562 176.600 -0.211 0.000 1.015 57 K CA -0.349 55.766 56.287 -0.288 0.000 0.933 57 K CB 1.519 33.741 32.500 -0.464 0.000 1.025 57 K HN 0.417 nan 8.250 nan 0.000 0.463 58 I N 3.591 123.961 120.570 -0.334 0.000 2.411 58 I HA 0.253 4.413 4.170 -0.015 0.000 0.284 58 I C -0.962 174.906 176.117 -0.415 0.000 1.012 58 I CA -0.854 60.304 61.300 -0.236 0.000 1.119 58 I CB 0.604 38.559 38.000 -0.077 0.000 1.261 58 I HN 0.444 nan 8.210 nan 0.000 0.448 59 Y N 3.680 123.916 120.300 -0.106 0.000 2.453 59 Y HA 0.731 5.272 4.550 -0.015 0.000 0.326 59 Y C 0.869 176.753 175.900 -0.026 0.000 1.186 59 Y CA -0.855 57.098 58.100 -0.244 0.000 1.200 59 Y CB 1.637 39.755 38.460 -0.571 0.000 1.247 59 Y HN 0.495 nan 8.280 nan 0.000 0.482 60 G N 0.380 109.306 108.800 0.211 0.000 2.452 60 G HA2 0.456 4.407 3.960 -0.015 0.000 0.324 60 G HA3 0.456 4.407 3.960 -0.015 0.000 0.324 60 G C -2.385 172.745 174.900 0.384 0.000 1.214 60 G CA -0.542 44.705 45.100 0.244 0.000 0.947 60 G HN 0.519 nan 8.290 nan 0.000 0.478 61 Y N 1.336 121.760 120.300 0.207 0.000 2.425 61 Y HA 0.696 5.236 4.550 -0.015 0.000 0.344 61 Y C -1.093 174.877 175.900 0.117 0.000 0.969 61 Y CA -1.184 57.018 58.100 0.171 0.000 1.052 61 Y CB 2.460 41.004 38.460 0.140 0.000 1.215 61 Y HN 0.526 nan 8.280 nan 0.000 0.451 62 D N 4.815 124.718 120.400 -0.828 0.000 2.706 62 D HA 0.158 4.788 4.640 -0.015 0.000 0.225 62 D C 0.158 176.143 176.300 -0.525 0.000 1.241 62 D CA -0.369 53.294 54.000 -0.563 0.000 0.784 62 D CB 1.602 42.291 40.800 -0.186 0.000 1.521 62 D HN 0.773 nan 8.370 nan 0.000 0.461 63 I N -0.409 119.967 120.570 -0.324 0.000 3.564 63 I HA 0.236 4.397 4.170 -0.015 0.000 0.294 63 I C 0.315 176.384 176.117 -0.081 0.000 1.289 63 I CA 0.124 61.326 61.300 -0.164 0.000 1.325 63 I CB -0.195 37.762 38.000 -0.072 0.000 1.039 63 I HN -0.049 nan 8.210 nan 0.000 0.474 64 N N 2.001 120.654 118.700 -0.078 0.000 2.531 64 N HA 0.328 5.059 4.740 -0.015 0.000 0.268 64 N C -1.953 173.549 175.510 -0.013 0.000 1.023 64 N CA -2.392 50.641 53.050 -0.028 0.000 0.896 64 N CB 1.952 40.432 38.487 -0.012 0.000 1.233 64 N HN -0.153 nan 8.380 nan 0.000 0.512 65 P HA -0.074 nan 4.420 nan 0.000 0.221 65 P C 0.879 178.194 177.300 0.024 0.000 1.150 65 P CA 0.731 63.842 63.100 0.017 0.000 0.800 65 P CB 0.754 32.468 31.700 0.023 0.000 0.787 66 E N 0.828 121.041 120.200 0.021 0.000 2.070 66 E HA -0.159 4.182 4.350 -0.015 0.000 0.197 66 E C 2.170 178.788 176.600 0.029 0.000 1.004 66 E CA 1.824 58.239 56.400 0.025 0.000 0.805 66 E CB -1.012 28.703 29.700 0.025 0.000 0.744 66 E HN 0.098 nan 8.360 nan 0.000 0.451 67 S N -0.222 115.495 115.700 0.029 0.000 2.370 67 S HA -0.131 4.330 4.470 -0.015 0.000 0.226 67 S C 1.811 176.435 174.600 0.039 0.000 1.033 67 S CA 1.141 59.363 58.200 0.037 0.000 1.011 67 S CB -0.195 63.022 63.200 0.029 0.000 0.852 67 S HN 0.251 nan 8.310 nan 0.000 0.457 68 I N 1.108 121.700 120.570 0.036 0.000 2.286 68 I HA -0.045 4.115 4.170 -0.015 0.000 0.245 68 I C 2.614 178.760 176.117 0.048 0.000 1.104 68 I CA 1.015 62.346 61.300 0.052 0.000 1.397 68 I CB -1.530 36.510 38.000 0.067 0.000 1.072 68 I HN 0.300 nan 8.210 nan 0.000 0.417 69 S N 0.860 116.584 115.700 0.040 0.000 2.368 69 S HA -0.169 4.292 4.470 -0.015 0.000 0.224 69 S C 2.010 176.627 174.600 0.028 0.000 1.029 69 S CA 1.211 59.432 58.200 0.035 0.000 0.988 69 S CB -0.021 63.197 63.200 0.031 0.000 0.838 69 S HN 0.355 nan 8.310 nan 0.000 0.462 70 K N 0.947 121.363 120.400 0.027 0.000 2.032 70 K HA -0.067 4.244 4.320 -0.015 0.000 0.209 70 K C 2.432 179.045 176.600 0.022 0.000 1.048 70 K CA 1.347 57.647 56.287 0.022 0.000 0.927 70 K CB -0.463 32.051 32.500 0.024 0.000 0.712 70 K HN 0.455 nan 8.250 nan 0.000 0.441 71 A N 1.179 124.017 122.820 0.030 0.000 1.898 71 A HA -0.104 4.207 4.320 -0.015 0.000 0.216 71 A C 2.423 180.018 177.584 0.019 0.000 1.181 71 A CA 1.290 53.345 52.037 0.029 0.000 0.620 71 A CB -0.620 18.405 19.000 0.042 0.000 0.819 71 A HN 0.071 nan 8.150 nan 0.000 0.442 72 V N 0.603 120.531 119.914 0.023 0.000 2.343 72 V HA -0.251 3.859 4.120 -0.015 0.000 0.247 72 V C 2.191 178.290 176.094 0.008 0.000 1.051 72 V CA 2.333 64.643 62.300 0.016 0.000 1.036 72 V CB -0.771 31.069 31.823 0.028 0.000 0.654 72 V HN 0.485 nan 8.190 nan 0.000 0.451 73 D N 0.041 120.447 120.400 0.010 0.000 2.144 73 D HA -0.088 4.542 4.640 -0.015 0.000 0.199 73 D C 1.857 178.156 176.300 -0.001 0.000 0.984 73 D CA 1.224 55.227 54.000 0.005 0.000 0.834 73 D CB -0.111 40.693 40.800 0.005 0.000 0.955 73 D HN 0.364 nan 8.370 nan 0.000 0.465 74 L N -0.670 120.553 121.223 -0.000 0.000 2.591 74 L HA 0.188 4.519 4.340 -0.015 0.000 0.228 74 L C 1.431 178.296 176.870 -0.009 0.000 1.133 74 L CA 0.305 55.142 54.840 -0.005 0.000 0.880 74 L CB 0.036 42.093 42.059 -0.002 0.000 1.033 74 L HN 0.078 nan 8.230 nan 0.000 0.450 75 G N 0.149 108.942 108.800 -0.010 0.000 2.153 75 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.252 75 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.252 75 G C 0.828 175.715 174.900 -0.022 0.000 0.994 75 G CA 0.593 45.681 45.100 -0.020 0.000 0.698 75 G HN 0.386 nan 8.290 nan 0.000 0.521 76 I N 0.383 120.946 120.570 -0.012 0.000 2.193 76 I HA 0.126 4.286 4.170 -0.015 0.000 0.240 76 I C 1.816 177.922 176.117 -0.019 0.000 1.084 76 I CA 1.469 62.763 61.300 -0.010 0.000 1.365 76 I CB -0.178 37.827 38.000 0.009 0.000 1.064 76 I HN 0.509 nan 8.210 nan 0.000 0.410 77 I N -2.403 118.157 120.570 -0.017 0.000 2.693 77 I HA 0.343 4.504 4.170 -0.015 0.000 0.303 77 I C -0.087 175.987 176.117 -0.071 0.000 1.025 77 I CA -0.550 60.724 61.300 -0.042 0.000 1.086 77 I CB 1.840 39.838 38.000 -0.004 0.000 1.268 77 I HN -0.101 nan 8.210 nan 0.000 0.440 78 D N 1.737 122.046 120.400 -0.150 0.000 2.178 78 D HA -0.070 4.561 4.640 -0.015 0.000 0.202 78 D C 0.312 176.562 176.300 -0.083 0.000 0.974 78 D CA 1.700 55.607 54.000 -0.155 0.000 0.841 78 D CB 0.327 40.954 40.800 -0.289 0.000 0.953 78 D HN 0.758 nan 8.370 nan 0.000 0.478 79 E N -2.016 118.148 120.200 -0.060 0.000 2.398 79 E HA 0.468 4.809 4.350 -0.015 0.000 0.280 79 E C -1.099 175.538 176.600 0.060 0.000 1.122 79 E CA -0.590 55.831 56.400 0.036 0.000 0.873 79 E CB 0.587 30.339 29.700 0.086 0.000 1.294 79 E HN 0.062 nan 8.360 nan 0.000 0.435 80 G N 0.270 109.170 108.800 0.166 0.000 2.570 80 G HA2 0.642 4.593 3.960 -0.015 0.000 0.310 80 G HA3 0.642 4.593 3.960 -0.015 0.000 0.310 80 G C -1.056 174.097 174.900 0.422 0.000 1.266 80 G CA 0.209 45.500 45.100 0.318 0.000 0.825 80 G HN 0.673 nan 8.290 nan 0.000 0.483 81 T N -2.380 112.400 114.554 0.377 0.000 2.733 81 T HA 0.512 4.853 4.350 -0.015 0.000 0.312 81 T C 0.350 175.175 174.700 0.208 0.000 1.590 81 T CA 0.950 63.208 62.100 0.263 0.000 1.005 81 T CB 1.015 70.010 68.868 0.211 0.000 1.528 81 T HN 1.355 nan 8.240 nan 0.000 0.496 82 T N -0.735 113.908 114.554 0.148 0.000 3.044 82 T HA 0.395 4.736 4.350 -0.015 0.000 0.260 82 T C 0.612 175.442 174.700 0.217 0.000 1.019 82 T CA 0.025 62.185 62.100 0.101 0.000 0.921 82 T CB 0.220 69.115 68.868 0.046 0.000 1.053 82 T HN 0.527 nan 8.240 nan 0.000 0.533 83 S N 0.574 116.403 115.700 0.215 0.000 2.456 83 S HA 0.511 4.971 4.470 -0.015 0.000 0.316 83 S C 0.824 175.467 174.600 0.071 0.000 1.089 83 S CA -0.897 57.389 58.200 0.144 0.000 1.101 83 S CB 0.914 64.137 63.200 0.039 0.000 0.995 83 S HN 0.344 nan 8.310 nan 0.000 0.468 84 I N 5.191 125.763 120.570 0.004 0.000 2.454 84 I HA -0.044 4.117 4.170 -0.015 0.000 0.254 84 I C 2.198 178.168 176.117 -0.246 0.000 1.156 84 I CA 1.580 62.682 61.300 -0.329 0.000 1.433 84 I CB -0.143 37.656 38.000 -0.336 0.000 1.082 84 I HN 0.833 nan 8.210 nan 0.000 0.432 85 A N -0.158 122.577 122.820 -0.142 0.000 2.014 85 A HA -0.171 4.140 4.320 -0.015 0.000 0.218 85 A C 2.312 179.776 177.584 -0.200 0.000 1.163 85 A CA 1.001 52.955 52.037 -0.138 0.000 0.652 85 A CB -0.437 18.512 19.000 -0.085 0.000 0.808 85 A HN 0.257 nan 8.150 nan 0.000 0.449 86 K N 0.283 120.542 120.400 -0.235 0.000 2.209 86 K HA -0.107 4.204 4.320 -0.015 0.000 0.204 86 K C 1.896 178.088 176.600 -0.679 0.000 1.048 86 K CA 1.469 57.535 56.287 -0.368 0.000 0.940 86 K CB -0.436 31.877 32.500 -0.312 0.000 0.729 86 K HN 0.424 nan 8.250 nan 0.000 0.451 87 V N 0.500 120.046 119.914 -0.612 0.000 2.594 87 V HA -0.207 3.904 4.120 -0.015 0.000 0.253 87 V C 1.963 177.815 176.094 -0.404 0.000 1.069 87 V CA 2.131 64.043 62.300 -0.648 0.000 1.082 87 V CB -0.298 31.341 31.823 -0.306 0.000 0.680 87 V HN 0.346 nan 8.190 nan 0.000 0.469 88 E N -0.295 119.736 120.200 -0.283 0.000 2.171 88 E HA -0.283 4.058 4.350 -0.015 0.000 0.197 88 E C 1.797 178.303 176.600 -0.157 0.000 0.997 88 E CA 1.658 57.961 56.400 -0.162 0.000 0.810 88 E CB -0.150 29.481 29.700 -0.115 0.000 0.738 88 E HN 0.721 nan 8.360 nan 0.000 0.467 89 D N -0.401 119.845 120.400 -0.258 0.000 2.263 89 D HA -0.147 4.484 4.640 -0.015 0.000 0.208 89 D C 1.337 177.603 176.300 -0.058 0.000 0.971 89 D CA 0.709 54.604 54.000 -0.176 0.000 0.867 89 D CB -0.092 40.578 40.800 -0.216 0.000 0.929 89 D HN 0.257 nan 8.370 nan 0.000 0.492 90 F N 0.769 120.538 119.950 -0.303 0.000 2.615 90 F HA 0.090 4.607 4.527 -0.015 0.000 0.297 90 F C 1.177 176.877 175.800 -0.165 0.000 1.124 90 F CA -0.375 57.292 58.000 -0.554 0.000 1.451 90 F CB -0.813 37.680 39.000 -0.844 0.000 1.103 90 F HN -0.294 nan 8.300 nan 0.000 0.569 91 S N 0.657 116.412 115.700 0.092 0.000 3.447 91 S HA -0.143 4.318 4.470 -0.015 0.000 0.371 91 S C -2.515 172.177 174.600 0.154 0.000 0.951 91 S CA -0.338 57.921 58.200 0.099 0.000 1.269 91 S CB -1.515 61.740 63.200 0.092 0.000 0.919 91 S HN 0.052 nan 8.310 nan 0.000 0.516 92 P HA 0.211 nan 4.420 nan 0.000 0.276 92 P C 0.545 177.928 177.300 0.138 0.000 1.230 92 P CA -0.304 62.914 63.100 0.195 0.000 0.776 92 P CB 0.475 32.280 31.700 0.175 0.000 0.888 93 D N 1.398 121.898 120.400 0.166 0.000 2.407 93 D HA 0.068 4.698 4.640 -0.015 0.000 0.208 93 D C -0.349 176.059 176.300 0.180 0.000 1.083 93 D CA 0.249 54.333 54.000 0.139 0.000 0.844 93 D CB 0.235 41.118 40.800 0.139 0.000 0.967 93 D HN 0.280 nan 8.370 nan 0.000 0.506 94 F N 1.660 121.622 119.950 0.020 0.000 2.617 94 F HA 0.368 4.885 4.527 -0.016 0.000 0.325 94 F C -1.627 174.161 175.800 -0.020 0.000 1.179 94 F CA -0.785 57.200 58.000 -0.026 0.000 0.965 94 F CB 1.914 40.879 39.000 -0.059 0.000 1.232 94 F HN -0.342 nan 8.300 nan 0.000 0.461 95 V N 6.932 126.603 119.914 -0.404 0.000 2.487 95 V HA 0.449 4.560 4.120 -0.015 0.000 0.298 95 V C -0.522 175.336 176.094 -0.395 0.000 1.028 95 V CA -0.658 61.504 62.300 -0.230 0.000 0.860 95 V CB 1.678 33.399 31.823 -0.170 0.000 0.991 95 V HN 0.733 nan 8.190 nan 0.000 0.427 96 M N 6.452 125.923 119.600 -0.214 0.000 2.066 96 M HA 0.522 4.993 4.480 -0.015 0.000 0.340 96 M C -0.915 175.243 176.300 -0.238 0.000 1.053 96 M CA -0.282 54.825 55.300 -0.322 0.000 0.983 96 M CB 0.770 33.115 32.600 -0.425 0.000 1.520 96 M HN 0.505 nan 8.290 nan 0.000 0.428 97 L N 4.492 125.510 121.223 -0.341 0.000 2.433 97 L HA 0.290 4.621 4.340 -0.015 0.000 0.275 97 L C 0.265 176.994 176.870 -0.235 0.000 1.128 97 L CA -0.053 54.519 54.840 -0.446 0.000 0.875 97 L CB 0.232 41.618 42.059 -1.121 0.000 1.171 97 L HN 0.830 nan 8.230 nan 0.000 0.463 98 S N 0.133 115.823 115.700 -0.017 0.000 2.952 98 S HA 0.122 4.583 4.470 -0.015 0.000 0.251 98 S C 0.282 174.993 174.600 0.184 0.000 1.021 98 S CA -0.600 57.669 58.200 0.115 0.000 1.067 98 S CB 0.574 63.832 63.200 0.097 0.000 1.002 98 S HN 0.752 nan 8.310 nan 0.000 0.574 99 S N 1.627 117.499 115.700 0.286 0.000 2.758 99 S HA 0.713 5.173 4.470 -0.015 0.000 0.292 99 S C -3.109 171.604 174.600 0.188 0.000 1.131 99 S CA -1.693 56.643 58.200 0.228 0.000 0.997 99 S CB -0.187 63.145 63.200 0.221 0.000 1.111 99 S HN -0.032 nan 8.310 nan 0.000 0.552 100 P HA 0.086 nan 4.420 nan 0.000 0.267 100 P C 1.337 178.415 177.300 -0.370 0.000 1.200 100 P CA -0.400 62.605 63.100 -0.159 0.000 0.772 100 P CB 0.281 31.899 31.700 -0.136 0.000 0.855 101 V N 1.772 121.322 119.914 -0.608 0.000 2.594 101 V HA -0.190 3.921 4.120 -0.015 0.000 0.253 101 V C 1.632 177.254 176.094 -0.787 0.000 1.069 101 V CA 1.404 63.045 62.300 -1.097 0.000 1.082 101 V CB -1.204 30.122 31.823 -0.827 0.000 0.680 101 V HN 0.393 nan 8.190 nan 0.000 0.469 102 R N 1.204 121.455 120.500 -0.415 0.000 2.328 102 R HA 0.044 4.375 4.340 -0.015 0.000 0.200 102 R C 2.028 178.238 176.300 -0.151 0.000 0.983 102 R CA 1.036 56.987 56.100 -0.248 0.000 1.062 102 R CB -0.364 29.841 30.300 -0.160 0.000 0.956 102 R HN 0.843 nan 8.270 nan 0.000 0.479 103 T N -3.025 111.446 114.554 -0.138 0.000 3.060 103 T HA 0.067 4.408 4.350 -0.015 0.000 0.249 103 T C 1.362 176.178 174.700 0.192 0.000 1.079 103 T CA 0.002 62.128 62.100 0.043 0.000 1.013 103 T CB -0.042 68.885 68.868 0.097 0.000 0.975 103 T HN -0.045 nan 8.240 nan 0.000 0.518 104 F N 2.421 122.336 119.950 -0.059 0.000 2.186 104 F HA 0.270 4.788 4.527 -0.015 0.000 0.299 104 F C 2.593 178.332 175.800 -0.101 0.000 1.090 104 F CA 0.125 58.079 58.000 -0.076 0.000 1.307 104 F CB -0.750 38.187 39.000 -0.105 0.000 1.019 104 F HN 0.204 nan 8.300 nan 0.000 0.489 105 R N 0.077 120.627 120.500 0.083 0.000 2.066 105 R HA -0.118 4.213 4.340 -0.015 0.000 0.232 105 R C 2.099 178.386 176.300 -0.021 0.000 1.131 105 R CA 1.192 57.288 56.100 -0.008 0.000 0.955 105 R CB -0.274 30.010 30.300 -0.026 0.000 0.851 105 R HN 0.160 nan 8.270 nan 0.000 0.432 106 E N 0.643 120.846 120.200 0.006 0.000 2.106 106 E HA -0.126 4.215 4.350 -0.015 0.000 0.192 106 E C 2.035 178.631 176.600 -0.006 0.000 0.984 106 E CA 0.924 57.326 56.400 0.003 0.000 0.806 106 E CB -0.034 29.679 29.700 0.022 0.000 0.750 106 E HN 0.365 nan 8.360 nan 0.000 0.458 107 I N 0.970 121.553 120.570 0.022 0.000 2.315 107 I HA -0.229 3.932 4.170 -0.015 0.000 0.248 107 I C 2.432 178.495 176.117 -0.090 0.000 1.117 107 I CA 1.017 62.314 61.300 -0.005 0.000 1.404 107 I CB -0.238 37.800 38.000 0.063 0.000 1.071 107 I HN -0.018 nan 8.210 nan 0.000 0.419 108 A N 0.493 123.253 122.820 -0.101 0.000 1.930 108 A HA -0.172 4.139 4.320 -0.015 0.000 0.217 108 A C 2.328 179.772 177.584 -0.234 0.000 1.175 108 A CA 1.294 53.232 52.037 -0.165 0.000 0.627 108 A CB -0.337 18.554 19.000 -0.182 0.000 0.815 108 A HN 0.266 nan 8.150 nan 0.000 0.443 109 K N -0.084 120.185 120.400 -0.219 0.000 2.002 109 K HA -0.145 4.166 4.320 -0.015 0.000 0.209 109 K C 2.005 178.284 176.600 -0.535 0.000 1.048 109 K CA 1.454 57.539 56.287 -0.337 0.000 0.930 109 K CB -0.176 32.235 32.500 -0.148 0.000 0.714 109 K HN 0.261 nan 8.250 nan 0.000 0.438 110 K N 1.042 121.298 120.400 -0.241 0.000 2.032 110 K HA -0.133 4.178 4.320 -0.015 0.000 0.209 110 K C 2.196 178.659 176.600 -0.229 0.000 1.048 110 K CA 1.238 57.438 56.287 -0.145 0.000 0.927 110 K CB -0.475 31.989 32.500 -0.061 0.000 0.712 110 K HN 0.201 nan 8.250 nan 0.000 0.441 111 L N 1.668 122.746 121.223 -0.242 0.000 2.201 111 L HA -0.148 4.183 4.340 -0.015 0.000 0.212 111 L C 2.639 179.365 176.870 -0.239 0.000 1.105 111 L CA 1.234 55.950 54.840 -0.206 0.000 0.775 111 L CB -0.750 41.206 42.059 -0.172 0.000 0.913 111 L HN 0.229 nan 8.230 nan 0.000 0.440 112 S N -0.188 115.277 115.700 -0.391 0.000 2.400 112 S HA -0.232 4.229 4.470 -0.015 0.000 0.232 112 S C 1.808 176.241 174.600 -0.279 0.000 1.025 112 S CA 1.166 59.144 58.200 -0.370 0.000 0.993 112 S CB -0.776 62.139 63.200 -0.474 0.000 0.808 112 S HN 0.568 nan 8.310 nan 0.000 0.478 113 Y N 1.709 121.980 120.300 -0.049 0.000 2.523 113 Y HA 0.375 4.916 4.550 -0.015 0.000 0.279 113 Y C 2.158 178.027 175.900 -0.051 0.000 1.139 113 Y CA 0.127 58.200 58.100 -0.046 0.000 1.296 113 Y CB -0.435 37.997 38.460 -0.046 0.000 1.045 113 Y HN 0.428 nan 8.280 nan 0.000 0.538 114 I N -3.134 117.453 120.570 0.028 0.000 4.139 114 I HA 0.223 4.383 4.170 -0.015 0.000 0.320 114 I C 0.206 176.311 176.117 -0.020 0.000 1.290 114 I CA -0.085 61.215 61.300 0.000 0.000 1.253 114 I CB 0.177 38.157 38.000 -0.034 0.000 1.122 114 I HN -0.129 nan 8.210 nan 0.000 0.421 115 L N 2.183 123.385 121.223 -0.035 0.000 2.417 115 L HA 0.238 4.569 4.340 -0.015 0.000 0.268 115 L C 0.923 177.787 176.870 -0.009 0.000 1.158 115 L CA -0.101 54.723 54.840 -0.025 0.000 0.819 115 L CB 0.991 43.025 42.059 -0.042 0.000 1.112 115 L HN 0.163 nan 8.230 nan 0.000 0.458 116 S N 0.868 116.571 115.700 0.004 0.000 2.554 116 S HA -0.068 4.393 4.470 -0.015 0.000 0.290 116 S C 1.061 175.664 174.600 0.005 0.000 1.309 116 S CA -0.328 57.878 58.200 0.011 0.000 1.047 116 S CB 0.513 63.727 63.200 0.023 0.000 0.828 116 S HN 0.654 nan 8.310 nan 0.000 0.509 117 E N 2.010 122.214 120.200 0.007 0.000 2.204 117 E HA -0.078 4.263 4.350 -0.015 0.000 0.195 117 E C 0.956 177.560 176.600 0.006 0.000 0.990 117 E CA 1.271 57.674 56.400 0.005 0.000 0.821 117 E CB 0.025 29.730 29.700 0.008 0.000 0.750 117 E HN 0.593 nan 8.360 nan 0.000 0.477 118 D N 0.363 120.771 120.400 0.013 0.000 2.339 118 D HA 0.105 4.736 4.640 -0.015 0.000 0.217 118 D C 0.245 176.557 176.300 0.022 0.000 1.050 118 D CA 0.172 54.182 54.000 0.018 0.000 0.856 118 D CB 0.111 40.926 40.800 0.024 0.000 0.922 118 D HN 0.112 nan 8.370 nan 0.000 0.518 119 A N 0.843 123.671 122.820 0.013 0.000 2.520 119 A HA 0.222 4.533 4.320 -0.015 0.000 0.235 119 A C 0.532 178.098 177.584 -0.029 0.000 1.065 119 A CA 0.413 52.452 52.037 0.004 0.000 0.764 119 A CB 0.316 19.309 19.000 -0.012 0.000 1.002 119 A HN -0.032 nan 8.150 nan 0.000 0.502 120 T N 1.971 116.487 114.554 -0.064 0.000 2.794 120 T HA 0.515 4.856 4.350 -0.015 0.000 0.280 120 T C -0.333 174.168 174.700 -0.332 0.000 0.987 120 T CA -0.293 61.706 62.100 -0.169 0.000 0.993 120 T CB 1.053 69.837 68.868 -0.140 0.000 0.939 120 T HN 0.468 nan 8.240 nan 0.000 0.449 121 V N 2.960 122.706 119.914 -0.280 0.000 2.513 121 V HA 0.807 4.917 4.120 -0.015 0.000 0.299 121 V C 0.374 176.197 176.094 -0.452 0.000 1.035 121 V CA -0.578 61.535 62.300 -0.312 0.000 0.889 121 V CB 1.848 33.627 31.823 -0.073 0.000 0.988 121 V HN 0.957 nan 8.190 nan 0.000 0.440 122 T N 2.188 116.412 114.554 -0.551 0.000 2.778 122 T HA 0.571 4.912 4.350 -0.015 0.000 0.293 122 T C -2.085 172.385 174.700 -0.383 0.000 1.144 122 T CA -0.427 61.320 62.100 -0.588 0.000 1.010 122 T CB 1.966 70.504 68.868 -0.550 0.000 1.325 122 T HN 1.029 nan 8.240 nan 0.000 0.515 123 D N -0.055 120.192 120.400 -0.255 0.000 2.626 123 D HA 0.299 4.929 4.640 -0.015 0.000 0.278 123 D C -0.702 175.608 176.300 0.017 0.000 1.211 123 D CA -0.555 53.347 54.000 -0.162 0.000 0.903 123 D CB 1.505 42.232 40.800 -0.123 0.000 1.408 123 D HN 0.562 nan 8.370 nan 0.000 0.454 124 Q N -0.274 119.578 119.800 0.087 0.000 2.149 124 Q HA 0.275 4.605 4.340 -0.015 0.000 0.221 124 Q C 0.743 176.835 176.000 0.153 0.000 0.807 124 Q CA -0.475 55.428 55.803 0.167 0.000 1.000 124 Q CB 1.648 30.505 28.738 0.198 0.000 1.157 124 Q HN 0.593 nan 8.270 nan 0.000 0.487 125 G N 0.562 109.506 108.800 0.240 0.000 2.391 125 G HA2 -0.012 3.938 3.960 -0.015 0.000 0.234 125 G HA3 -0.012 3.938 3.960 -0.015 0.000 0.234 125 G C 0.529 175.231 174.900 -0.331 0.000 1.284 125 G CA -0.165 44.969 45.100 0.057 0.000 0.873 125 G HN 0.117 nan 8.290 nan 0.000 0.549 126 S N 0.133 115.524 115.700 -0.516 0.000 2.603 126 S HA 0.065 4.526 4.470 -0.015 0.000 0.229 126 S C 0.822 175.176 174.600 -0.410 0.000 0.972 126 S CA 0.115 57.801 58.200 -0.855 0.000 0.935 126 S CB 0.011 62.888 63.200 -0.538 0.000 0.769 126 S HN 0.411 nan 8.310 nan 0.000 0.536 127 V N 1.169 120.915 119.914 -0.281 0.000 2.769 127 V HA 0.511 4.622 4.120 -0.015 0.000 0.312 127 V C 0.184 176.206 176.094 -0.121 0.000 1.061 127 V CA -0.805 61.461 62.300 -0.058 0.000 0.931 127 V CB 2.276 34.039 31.823 -0.100 0.000 1.010 127 V HN -0.039 nan 8.190 nan 0.000 0.433 128 K N 1.329 121.692 120.400 -0.063 0.000 4.487 128 K HA 0.596 4.906 4.320 -0.015 0.000 0.281 128 K C 1.066 177.666 176.600 0.001 0.000 1.137 128 K CA 0.315 56.526 56.287 -0.128 0.000 1.838 128 K CB -0.199 32.056 32.500 -0.408 0.000 3.041 128 K HN 1.023 nan 8.250 nan 0.000 0.759 129 G N 2.666 111.505 108.800 0.065 0.000 2.634 129 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.309 129 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.309 129 G C 0.676 175.656 174.900 0.133 0.000 1.265 129 G CA 1.107 46.293 45.100 0.144 0.000 0.998 129 G HN 0.387 nan 8.290 nan 0.000 0.551 130 K N 0.098 120.608 120.400 0.184 0.000 2.288 130 K HA 0.077 4.388 4.320 -0.015 0.000 0.201 130 K C 2.560 179.234 176.600 0.123 0.000 1.048 130 K CA 1.227 57.666 56.287 0.253 0.000 0.956 130 K CB -0.100 32.502 32.500 0.169 0.000 0.746 130 K HN 0.320 nan 8.250 nan 0.000 0.461 131 L N 1.952 123.192 121.223 0.028 0.000 2.043 131 L HA -0.189 4.142 4.340 -0.015 0.000 0.212 131 L C 2.100 178.909 176.870 -0.103 0.000 1.075 131 L CA 1.451 56.267 54.840 -0.039 0.000 0.752 131 L CB -0.444 41.584 42.059 -0.052 0.000 0.891 131 L HN -0.115 nan 8.230 nan 0.000 0.432 132 V N -0.988 118.855 119.914 -0.118 0.000 2.295 132 V HA -0.342 3.769 4.120 -0.015 0.000 0.246 132 V C 2.315 178.269 176.094 -0.233 0.000 1.049 132 V CA 2.124 64.319 62.300 -0.175 0.000 1.024 132 V CB -1.019 30.652 31.823 -0.252 0.000 0.648 132 V HN 0.437 nan 8.190 nan 0.000 0.447 133 Y N 0.606 120.903 120.300 -0.005 0.000 2.274 133 Y HA -0.174 4.366 4.550 -0.016 0.000 0.290 133 Y C 2.446 178.309 175.900 -0.063 0.000 1.145 133 Y CA 1.377 59.468 58.100 -0.015 0.000 1.203 133 Y CB -0.646 37.814 38.460 -0.001 0.000 0.984 133 Y HN 0.314 nan 8.280 nan 0.000 0.533 134 D N -0.315 120.107 120.400 0.037 0.000 2.149 134 D HA -0.087 4.544 4.640 -0.015 0.000 0.201 134 D C 2.219 178.426 176.300 -0.156 0.000 0.972 134 D CA 0.892 54.870 54.000 -0.037 0.000 0.835 134 D CB -0.302 40.476 40.800 -0.036 0.000 0.966 134 D HN 0.298 nan 8.370 nan 0.000 0.476 135 L N 0.743 121.770 121.223 -0.327 0.000 2.056 135 L HA -0.107 4.224 4.340 -0.015 0.000 0.207 135 L C 2.323 178.933 176.870 -0.433 0.000 1.078 135 L CA 1.016 55.485 54.840 -0.619 0.000 0.749 135 L CB -0.393 40.784 42.059 -1.470 0.000 0.901 135 L HN -0.007 nan 8.230 nan 0.000 0.433 136 E N 0.379 120.438 120.200 -0.235 0.000 2.049 136 E HA -0.243 4.098 4.350 -0.015 0.000 0.198 136 E C 1.934 178.521 176.600 -0.023 0.000 1.007 136 E CA 1.491 57.883 56.400 -0.012 0.000 0.809 136 E CB -0.140 29.602 29.700 0.070 0.000 0.749 136 E HN 0.454 nan 8.360 nan 0.000 0.450 137 N N 0.472 119.158 118.700 -0.024 0.000 2.205 137 N HA -0.137 4.594 4.740 -0.015 0.000 0.186 137 N C 1.842 177.325 175.510 -0.045 0.000 1.015 137 N CA 0.972 54.011 53.050 -0.017 0.000 0.862 137 N CB -0.094 38.390 38.487 -0.004 0.000 0.986 137 N HN 0.235 nan 8.380 nan 0.000 0.429 138 I N 0.101 120.617 120.570 -0.089 0.000 2.339 138 I HA -0.100 4.061 4.170 -0.015 0.000 0.245 138 I C 1.696 177.742 176.117 -0.118 0.000 1.096 138 I CA 0.744 61.976 61.300 -0.114 0.000 1.408 138 I CB 0.056 37.964 38.000 -0.154 0.000 1.092 138 I HN -0.014 nan 8.210 nan 0.000 0.423 139 L N -0.159 120.999 121.223 -0.108 0.000 2.554 139 L HA 0.295 4.626 4.340 -0.015 0.000 0.225 139 L C 1.329 178.186 176.870 -0.022 0.000 1.104 139 L CA 0.252 55.049 54.840 -0.071 0.000 0.866 139 L CB -0.249 41.786 42.059 -0.040 0.000 1.047 139 L HN 0.448 nan 8.230 nan 0.000 0.468 140 G N 0.649 109.443 108.800 -0.010 0.000 2.528 140 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.262 140 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.262 140 G C 0.666 175.584 174.900 0.031 0.000 1.200 140 G CA 0.070 45.175 45.100 0.008 0.000 0.951 140 G HN 0.085 nan 8.290 nan 0.000 0.566 141 K N 0.862 121.275 120.400 0.021 0.000 2.442 141 K HA 0.027 4.337 4.320 -0.015 0.000 0.198 141 K C 2.485 179.094 176.600 0.014 0.000 1.042 141 K CA 1.024 57.322 56.287 0.020 0.000 0.958 141 K CB -0.171 32.335 32.500 0.010 0.000 0.766 141 K HN 0.545 nan 8.250 nan 0.000 0.474 142 R N -0.269 120.240 120.500 0.016 0.000 2.241 142 R HA -0.043 4.287 4.340 -0.015 0.000 0.224 142 R C 0.591 176.886 176.300 -0.008 0.000 1.101 142 R CA 0.350 56.447 56.100 -0.005 0.000 0.995 142 R CB -0.152 30.140 30.300 -0.013 0.000 0.870 142 R HN 0.004 nan 8.270 nan 0.000 0.463 143 F N 0.686 120.573 119.950 -0.105 0.000 2.408 143 F HA 0.330 4.848 4.527 -0.016 0.000 0.344 143 F C -0.521 175.210 175.800 -0.115 0.000 1.112 143 F CA -0.970 56.953 58.000 -0.128 0.000 1.096 143 F CB 1.085 40.014 39.000 -0.119 0.000 1.129 143 F HN -0.403 nan 8.300 nan 0.000 0.486 144 V N 5.212 124.456 119.914 -1.116 0.000 2.638 144 V HA 0.593 4.704 4.120 -0.015 0.000 0.306 144 V C 0.170 175.560 176.094 -1.174 0.000 1.052 144 V CA -0.810 60.992 62.300 -0.829 0.000 0.885 144 V CB 1.510 33.082 31.823 -0.418 0.000 0.999 144 V HN 0.987 nan 8.190 nan 0.000 0.424 145 G N 2.193 110.589 108.800 -0.673 0.000 2.356 145 G HA2 0.681 4.632 3.960 -0.015 0.000 0.298 145 G HA3 0.681 4.632 3.960 -0.015 0.000 0.298 145 G C -0.074 174.728 174.900 -0.163 0.000 1.145 145 G CA 0.029 44.944 45.100 -0.309 0.000 0.850 145 G HN 1.136 nan 8.290 nan 0.000 0.487 146 G N -0.285 108.468 108.800 -0.077 0.000 2.690 146 G HA2 0.628 4.579 3.960 -0.015 0.000 0.291 146 G HA3 0.628 4.579 3.960 -0.015 0.000 0.291 146 G C -1.683 173.225 174.900 0.013 0.000 1.403 146 G CA -0.658 44.431 45.100 -0.019 0.000 0.864 146 G HN 0.890 nan 8.290 nan 0.000 0.480 147 H N 1.143 120.082 119.070 -0.218 0.000 3.287 147 H HA 0.347 4.894 4.556 -0.016 0.000 0.329 147 H C -2.931 172.196 175.328 -0.335 0.000 1.130 147 H CA -1.569 54.353 56.048 -0.210 0.000 1.593 147 H CB 2.930 32.605 29.762 -0.145 0.000 1.916 147 H HN 0.328 nan 8.280 nan 0.000 0.503 148 P HA 0.088 nan 4.420 nan 0.000 0.276 148 P C -0.010 177.084 177.300 -0.343 0.000 1.235 148 P CA -0.541 62.306 63.100 -0.421 0.000 0.772 148 P CB 0.918 32.499 31.700 -0.199 0.000 0.871 149 I N 2.787 123.134 120.570 -0.372 0.000 2.191 149 I HA 0.474 4.635 4.170 -0.015 0.000 0.289 149 I C 0.680 176.771 176.117 -0.043 0.000 1.141 149 I CA -0.565 60.574 61.300 -0.267 0.000 1.430 149 I CB -1.521 36.343 38.000 -0.226 0.000 1.497 149 I HN 0.325 nan 8.210 nan 0.000 0.636 150 A N 2.358 125.194 122.820 0.027 0.000 2.606 150 A HA 0.948 5.259 4.320 -0.015 0.000 0.293 150 A C 0.032 177.695 177.584 0.131 0.000 1.082 150 A CA -0.001 52.072 52.037 0.060 0.000 0.685 150 A CB 1.718 20.727 19.000 0.016 0.000 1.284 150 A HN 0.911 nan 8.150 nan 0.000 0.408 151 G N -0.879 108.016 108.800 0.158 0.000 2.352 151 G HA2 0.583 4.534 3.960 -0.015 0.000 0.324 151 G HA3 0.583 4.534 3.960 -0.015 0.000 0.324 151 G C -0.062 174.992 174.900 0.257 0.000 1.249 151 G CA 0.370 45.695 45.100 0.375 0.000 1.053 151 G HN 2.744 nan 8.290 nan 0.000 0.492 152 T N -3.962 110.694 114.554 0.170 0.000 2.612 152 T HA 0.670 5.011 4.350 -0.015 0.000 0.296 152 T C 0.921 175.562 174.700 -0.097 0.000 1.148 152 T CA 0.797 62.885 62.100 -0.020 0.000 1.077 152 T CB 1.532 70.318 68.868 -0.137 0.000 1.591 152 T HN 1.360 nan 8.240 nan 0.000 0.479 153 E N 0.372 120.483 120.200 -0.148 0.000 2.442 153 E HA 0.066 4.407 4.350 -0.015 0.000 0.195 153 E C -0.026 176.421 176.600 -0.254 0.000 1.030 153 E CA 0.156 56.490 56.400 -0.109 0.000 0.869 153 E CB -0.084 29.551 29.700 -0.108 0.000 0.857 153 E HN 0.328 nan 8.360 nan 0.000 0.505 154 K N 1.894 121.983 120.400 -0.518 0.000 2.440 154 K HA 0.120 4.431 4.320 -0.015 0.000 0.270 154 K C 0.407 176.666 176.600 -0.568 0.000 0.980 154 K CA 0.241 56.095 56.287 -0.722 0.000 0.953 154 K CB 0.730 32.612 32.500 -1.030 0.000 0.925 154 K HN 0.291 nan 8.250 nan 0.000 0.497 155 S N -1.062 114.453 115.700 -0.309 0.000 2.569 155 S HA 0.818 5.279 4.470 -0.015 0.000 0.280 155 S C -0.183 174.506 174.600 0.147 0.000 1.111 155 S CA -0.237 57.946 58.200 -0.029 0.000 0.887 155 S CB 2.100 65.313 63.200 0.021 0.000 1.095 155 S HN 0.943 nan 8.310 nan 0.000 0.476 156 G N 0.073 109.022 108.800 0.249 0.000 2.906 156 G HA2 0.015 3.966 3.960 -0.015 0.000 0.686 156 G HA3 0.015 3.966 3.960 -0.015 0.000 0.686 156 G C 0.138 175.228 174.900 0.317 0.000 1.170 156 G CA -0.362 44.897 45.100 0.265 0.000 0.775 156 G HN 1.579 nan 8.290 nan 0.000 0.630 157 V N 1.418 121.458 119.914 0.209 0.000 2.546 157 V HA -0.159 3.952 4.120 -0.015 0.000 0.254 157 V C 2.519 178.697 176.094 0.140 0.000 1.076 157 V CA 3.280 65.682 62.300 0.169 0.000 1.087 157 V CB -0.329 31.556 31.823 0.104 0.000 0.674 157 V HN 0.832 nan 8.190 nan 0.000 0.470 158 E N -1.039 119.216 120.200 0.091 0.000 2.265 158 E HA -0.184 4.157 4.350 -0.015 0.000 0.196 158 E C 1.546 178.066 176.600 -0.133 0.000 0.996 158 E CA 1.327 57.684 56.400 -0.073 0.000 0.832 158 E CB -0.300 29.267 29.700 -0.221 0.000 0.756 158 E HN 0.812 nan 8.360 nan 0.000 0.491 159 Y N 0.799 121.213 120.300 0.191 0.000 2.457 159 Y HA 0.160 4.701 4.550 -0.015 0.000 0.263 159 Y C 0.635 176.791 175.900 0.427 0.000 1.164 159 Y CA -0.254 58.002 58.100 0.260 0.000 1.274 159 Y CB 0.068 38.636 38.460 0.179 0.000 1.097 159 Y HN -0.098 nan 8.280 nan 0.000 0.523 160 S N 0.842 116.767 115.700 0.375 0.000 2.563 160 S HA 0.306 4.767 4.470 -0.015 0.000 0.284 160 S C -0.422 174.208 174.600 0.050 0.000 1.331 160 S CA -0.344 57.917 58.200 0.101 0.000 1.047 160 S CB 0.632 63.846 63.200 0.023 0.000 0.859 160 S HN 0.254 nan 8.310 nan 0.000 0.514 161 L N 1.589 122.765 121.223 -0.077 0.000 2.341 161 L HA 0.431 4.762 4.340 -0.015 0.000 0.267 161 L C 0.531 177.370 176.870 -0.051 0.000 1.009 161 L CA -0.874 53.952 54.840 -0.024 0.000 0.819 161 L CB 1.818 43.876 42.059 -0.001 0.000 1.323 161 L HN 0.859 nan 8.230 nan 0.000 0.425 162 D N -0.542 119.850 120.400 -0.015 0.000 2.339 162 D HA -0.070 4.561 4.640 -0.015 0.000 0.217 162 D C 0.407 176.716 176.300 0.015 0.000 1.050 162 D CA 0.180 54.178 54.000 -0.003 0.000 0.856 162 D CB -0.127 40.670 40.800 -0.004 0.000 0.922 162 D HN 0.567 nan 8.370 nan 0.000 0.518 163 N N 0.056 118.757 118.700 0.002 0.000 2.433 163 N HA 0.070 4.801 4.740 -0.015 0.000 0.270 163 N C 0.915 176.412 175.510 -0.022 0.000 1.354 163 N CA -0.481 52.582 53.050 0.023 0.000 0.889 163 N CB -0.095 38.407 38.487 0.025 0.000 1.285 163 N HN -0.001 nan 8.380 nan 0.000 0.503 164 L N -0.238 120.890 121.223 -0.159 0.000 2.127 164 L HA 0.008 4.339 4.340 -0.015 0.000 0.211 164 L C 0.706 177.400 176.870 -0.294 0.000 1.089 164 L CA 1.802 56.423 54.840 -0.364 0.000 0.757 164 L CB -0.288 41.293 42.059 -0.797 0.000 0.899 164 L HN 0.265 nan 8.230 nan 0.000 0.434 165 Y N -1.502 118.854 120.300 0.093 0.000 2.449 165 Y HA 0.236 4.776 4.550 -0.016 0.000 0.254 165 Y C 0.841 176.787 175.900 0.077 0.000 1.140 165 Y CA -0.562 57.601 58.100 0.106 0.000 1.272 165 Y CB -0.234 38.360 38.460 0.223 0.000 1.114 165 Y HN 0.159 nan 8.280 nan 0.000 0.525 166 E N 0.971 121.280 120.200 0.182 0.000 2.351 166 E HA 0.326 4.667 4.350 -0.015 0.000 0.266 166 E C 1.250 177.902 176.600 0.086 0.000 1.031 166 E CA 0.967 57.441 56.400 0.125 0.000 0.911 166 E CB 0.093 29.845 29.700 0.087 0.000 0.986 166 E HN 0.472 nan 8.360 nan 0.000 0.446 167 G N 3.866 112.711 108.800 0.076 0.000 2.162 167 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.260 167 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.260 167 G C -0.129 174.798 174.900 0.045 0.000 0.976 167 G CA 0.356 45.486 45.100 0.050 0.000 0.655 167 G HN 0.460 nan 8.290 nan 0.000 0.533 168 K N 0.560 120.997 120.400 0.061 0.000 2.123 168 K HA 0.457 4.768 4.320 -0.015 0.000 0.259 168 K C 0.595 177.196 176.600 0.002 0.000 0.960 168 K CA -0.687 55.624 56.287 0.040 0.000 0.872 168 K CB 1.280 33.820 32.500 0.066 0.000 1.079 168 K HN 0.297 nan 8.250 nan 0.000 0.440 169 K N 0.979 121.362 120.400 -0.028 0.000 2.326 169 K HA 0.238 4.549 4.320 -0.015 0.000 0.275 169 K C -0.282 176.209 176.600 -0.181 0.000 1.018 169 K CA -0.348 55.895 56.287 -0.073 0.000 0.962 169 K CB 0.657 33.137 32.500 -0.033 0.000 0.953 169 K HN 0.155 nan 8.250 nan 0.000 0.475 170 V N 4.790 124.560 119.914 -0.240 0.000 2.483 170 V HA 0.267 4.378 4.120 -0.015 0.000 0.297 170 V C -0.451 175.472 176.094 -0.284 0.000 1.027 170 V CA -0.980 61.059 62.300 -0.436 0.000 0.855 170 V CB 1.500 32.873 31.823 -0.750 0.000 0.995 170 V HN 0.572 nan 8.190 nan 0.000 0.424 171 I N 5.823 126.251 120.570 -0.237 0.000 2.336 171 I HA 0.460 4.621 4.170 -0.015 0.000 0.292 171 I C -0.087 176.028 176.117 -0.004 0.000 0.991 171 I CA -0.455 60.827 61.300 -0.029 0.000 1.227 171 I CB 1.277 39.361 38.000 0.139 0.000 1.366 171 I HN 0.384 nan 8.210 nan 0.000 0.466 172 L N 5.629 126.919 121.223 0.113 0.000 2.325 172 L HA 0.480 4.810 4.340 -0.015 0.000 0.278 172 L C 0.384 177.335 176.870 0.135 0.000 1.023 172 L CA -0.535 54.384 54.840 0.131 0.000 0.811 172 L CB 2.034 44.248 42.059 0.258 0.000 1.249 172 L HN 0.647 nan 8.230 nan 0.000 0.431 173 T N -0.669 113.891 114.554 0.009 0.000 3.378 173 T HA 0.366 4.707 4.350 -0.015 0.000 0.359 173 T C -2.369 172.278 174.700 -0.088 0.000 1.815 173 T CA -1.834 60.259 62.100 -0.012 0.000 1.509 173 T CB 0.154 68.997 68.868 -0.043 0.000 1.049 173 T HN 0.224 nan 8.240 nan 0.000 0.705 174 P HA 0.243 nan 4.420 nan 0.000 0.269 174 P C 0.323 177.560 177.300 -0.106 0.000 1.209 174 P CA 0.165 63.150 63.100 -0.192 0.000 0.776 174 P CB 0.986 32.468 31.700 -0.364 0.000 0.876 175 T N -1.928 112.589 114.554 -0.063 0.000 2.807 175 T HA 0.359 4.700 4.350 -0.015 0.000 0.277 175 T C 1.256 175.967 174.700 0.020 0.000 1.006 175 T CA -0.693 61.416 62.100 0.015 0.000 1.006 175 T CB 1.196 70.109 68.868 0.076 0.000 1.274 175 T HN 0.396 nan 8.240 nan 0.000 0.569 176 K N 0.357 120.792 120.400 0.059 0.000 2.209 176 K HA -0.003 4.308 4.320 -0.015 0.000 0.204 176 K C 1.666 178.285 176.600 0.033 0.000 1.048 176 K CA 1.156 57.466 56.287 0.039 0.000 0.940 176 K CB -0.231 32.296 32.500 0.044 0.000 0.729 176 K HN 0.504 nan 8.250 nan 0.000 0.451 177 K N 0.944 121.374 120.400 0.050 0.000 2.487 177 K HA 0.066 4.377 4.320 -0.015 0.000 0.192 177 K C -0.276 176.336 176.600 0.021 0.000 1.027 177 K CA 0.241 56.553 56.287 0.041 0.000 1.054 177 K CB 0.349 32.889 32.500 0.066 0.000 0.824 177 K HN 0.137 nan 8.250 nan 0.000 0.510 178 T N 1.765 116.319 114.554 -0.001 0.000 2.884 178 T HA -0.024 4.316 4.350 -0.015 0.000 0.298 178 T C -0.249 174.434 174.700 -0.029 0.000 0.998 178 T CA -0.382 61.702 62.100 -0.027 0.000 1.124 178 T CB 0.882 69.706 68.868 -0.072 0.000 0.931 178 T HN 0.091 nan 8.240 nan 0.000 0.531 179 D N 2.339 122.723 120.400 -0.027 0.000 2.338 179 D HA 0.074 4.704 4.640 -0.015 0.000 0.255 179 D C 1.066 177.350 176.300 -0.026 0.000 1.237 179 D CA -0.186 53.802 54.000 -0.020 0.000 0.883 179 D CB 0.653 41.445 40.800 -0.014 0.000 1.087 179 D HN 0.391 nan 8.370 nan 0.000 0.485 180 K N 3.043 123.431 120.400 -0.020 0.000 2.218 180 K HA -0.233 4.078 4.320 -0.015 0.000 0.205 180 K C 1.531 178.131 176.600 -0.000 0.000 1.046 180 K CA 1.171 57.449 56.287 -0.016 0.000 0.933 180 K CB 0.167 32.663 32.500 -0.006 0.000 0.728 180 K HN 0.243 nan 8.250 nan 0.000 0.454 181 K N 1.117 121.519 120.400 0.003 0.000 2.076 181 K HA -0.003 4.308 4.320 -0.015 0.000 0.204 181 K C 1.950 178.560 176.600 0.017 0.000 1.051 181 K CA 0.836 57.131 56.287 0.014 0.000 0.949 181 K CB 0.168 32.676 32.500 0.014 0.000 0.726 181 K HN 0.002 nan 8.250 nan 0.000 0.443 182 R N 0.123 120.625 120.500 0.003 0.000 2.096 182 R HA -0.136 4.195 4.340 -0.015 0.000 0.235 182 R C 2.196 178.495 176.300 -0.002 0.000 1.127 182 R CA 1.359 57.458 56.100 -0.003 0.000 0.968 182 R CB -0.517 29.759 30.300 -0.040 0.000 0.861 182 R HN 0.143 nan 8.270 nan 0.000 0.440 183 L N 1.725 122.940 121.223 -0.014 0.000 1.994 183 L HA -0.195 4.136 4.340 -0.015 0.000 0.208 183 L C 1.766 178.677 176.870 0.068 0.000 1.071 183 L CA 1.890 56.731 54.840 0.003 0.000 0.745 183 L CB -0.310 41.724 42.059 -0.043 0.000 0.892 183 L HN -0.026 nan 8.230 nan 0.000 0.431 184 K N -0.764 119.674 120.400 0.063 0.000 2.032 184 K HA -0.229 4.082 4.320 -0.015 0.000 0.209 184 K C 2.056 178.698 176.600 0.069 0.000 1.048 184 K CA 1.815 58.149 56.287 0.078 0.000 0.927 184 K CB -0.652 31.881 32.500 0.056 0.000 0.712 184 K HN 0.299 nan 8.250 nan 0.000 0.441 185 L N 1.152 122.409 121.223 0.058 0.000 1.994 185 L HA -0.171 4.160 4.340 -0.015 0.000 0.208 185 L C 2.073 178.989 176.870 0.077 0.000 1.071 185 L CA 1.525 56.398 54.840 0.056 0.000 0.745 185 L CB -0.407 41.696 42.059 0.074 0.000 0.892 185 L HN -0.087 nan 8.230 nan 0.000 0.431 186 V N 0.176 120.160 119.914 0.115 0.000 2.332 186 V HA -0.347 3.764 4.120 -0.015 0.000 0.248 186 V C 2.680 178.873 176.094 0.165 0.000 1.055 186 V CA 2.265 64.645 62.300 0.133 0.000 1.038 186 V CB -0.909 30.966 31.823 0.087 0.000 0.651 186 V HN 0.582 nan 8.190 nan 0.000 0.450 187 K N 0.318 120.830 120.400 0.187 0.000 2.026 187 K HA -0.220 4.091 4.320 -0.015 0.000 0.208 187 K C 2.466 179.157 176.600 0.152 0.000 1.048 187 K CA 1.633 58.051 56.287 0.218 0.000 0.929 187 K CB -0.245 32.368 32.500 0.187 0.000 0.713 187 K HN 0.296 nan 8.250 nan 0.000 0.439 188 R N 0.662 121.209 120.500 0.078 0.000 2.081 188 R HA -0.106 4.225 4.340 -0.015 0.000 0.235 188 R C 2.023 178.315 176.300 -0.014 0.000 1.131 188 R CA 1.490 57.608 56.100 0.031 0.000 0.960 188 R CB -0.297 30.006 30.300 0.006 0.000 0.856 188 R HN 0.129 nan 8.270 nan 0.000 0.436 189 V N 0.002 119.865 119.914 -0.085 0.000 2.255 189 V HA -0.280 3.831 4.120 -0.015 0.000 0.247 189 V C 1.983 177.985 176.094 -0.155 0.000 1.051 189 V CA 2.194 64.362 62.300 -0.220 0.000 1.018 189 V CB -0.691 30.890 31.823 -0.402 0.000 0.641 189 V HN 0.469 nan 8.190 nan 0.000 0.445 190 W N 0.151 121.444 121.300 -0.012 0.000 2.363 190 W HA -0.148 4.504 4.660 -0.012 0.000 0.296 190 W C 2.562 179.062 176.519 -0.033 0.000 1.212 190 W CA 1.323 58.643 57.345 -0.041 0.000 1.260 190 W CB -0.119 29.313 29.460 -0.047 0.000 1.131 190 W HN 0.255 nan 8.180 nan 0.000 0.530 191 E N 0.074 120.397 120.200 0.205 0.000 2.106 191 E HA -0.201 4.140 4.350 -0.015 0.000 0.192 191 E C 1.580 178.220 176.600 0.067 0.000 0.984 191 E CA 1.363 57.833 56.400 0.116 0.000 0.806 191 E CB -0.197 29.550 29.700 0.079 0.000 0.750 191 E HN 0.176 nan 8.360 nan 0.000 0.458 192 D N -0.029 120.384 120.400 0.022 0.000 2.149 192 D HA -0.140 4.491 4.640 -0.015 0.000 0.198 192 D C 1.761 178.060 176.300 -0.002 0.000 0.990 192 D CA 1.123 55.114 54.000 -0.016 0.000 0.839 192 D CB -0.050 40.705 40.800 -0.074 0.000 0.948 192 D HN 0.203 nan 8.370 nan 0.000 0.460 193 V N -3.160 116.767 119.914 0.021 0.000 3.499 193 V HA 0.542 4.653 4.120 -0.015 0.000 0.308 193 V C 1.343 177.540 176.094 0.172 0.000 1.319 193 V CA 0.570 62.912 62.300 0.071 0.000 1.194 193 V CB -0.067 31.777 31.823 0.035 0.000 1.072 193 V HN 0.244 nan 8.190 nan 0.000 0.426 194 G N -0.704 108.180 108.800 0.139 0.000 2.194 194 G HA2 -0.150 3.800 3.960 -0.015 0.000 0.236 194 G HA3 -0.150 3.800 3.960 -0.015 0.000 0.236 194 G C 0.697 175.685 174.900 0.147 0.000 0.987 194 G CA -0.045 45.135 45.100 0.134 0.000 0.635 194 G HN 1.474 nan 8.290 nan 0.000 0.520 195 G N -0.645 108.273 108.800 0.196 0.000 2.544 195 G HA2 0.546 4.497 3.960 -0.015 0.000 0.242 195 G HA3 0.546 4.497 3.960 -0.015 0.000 0.242 195 G C -0.021 174.925 174.900 0.076 0.000 1.247 195 G CA 0.418 45.606 45.100 0.147 0.000 0.840 195 G HN 1.073 nan 8.290 nan 0.000 0.578 196 V N 2.005 121.928 119.914 0.015 0.000 2.313 196 V HA 0.221 4.332 4.120 -0.015 0.000 0.278 196 V C 0.211 176.272 176.094 -0.055 0.000 1.017 196 V CA -0.731 61.563 62.300 -0.009 0.000 0.823 196 V CB 1.169 32.988 31.823 -0.006 0.000 1.010 196 V HN 0.487 nan 8.190 nan 0.000 0.443 197 V N 6.059 125.937 119.914 -0.060 0.000 2.498 197 V HA 0.407 4.518 4.120 -0.015 0.000 0.279 197 V C 0.347 176.327 176.094 -0.190 0.000 1.048 197 V CA -0.123 62.110 62.300 -0.111 0.000 0.967 197 V CB 1.305 33.095 31.823 -0.055 0.000 0.988 197 V HN 1.075 nan 8.190 nan 0.000 0.473 198 E N 4.086 124.175 120.200 -0.185 0.000 2.392 198 E HA 0.591 4.932 4.350 -0.015 0.000 0.269 198 E C -1.905 174.618 176.600 -0.129 0.000 0.924 198 E CA -0.956 55.303 56.400 -0.234 0.000 0.784 198 E CB 1.821 31.468 29.700 -0.087 0.000 1.292 198 E HN 0.397 nan 8.360 nan 0.000 0.447 199 Y N 0.366 120.694 120.300 0.046 0.000 2.420 199 Y HA 0.567 5.108 4.550 -0.016 0.000 0.334 199 Y C 0.227 176.179 175.900 0.087 0.000 1.094 199 Y CA -1.084 57.049 58.100 0.056 0.000 1.126 199 Y CB 1.775 40.262 38.460 0.045 0.000 1.217 199 Y HN 0.413 nan 8.280 nan 0.000 0.462 200 M N 1.359 121.133 119.600 0.290 0.000 2.531 200 M HA 0.358 4.829 4.480 -0.015 0.000 0.286 200 M C -0.370 176.045 176.300 0.191 0.000 1.232 200 M CA -0.995 54.449 55.300 0.239 0.000 0.877 200 M CB 2.668 35.450 32.600 0.304 0.000 1.726 200 M HN 0.703 nan 8.290 nan 0.000 0.463 201 S N 0.724 116.524 115.700 0.166 0.000 2.584 201 S HA 0.253 4.713 4.470 -0.015 0.000 0.270 201 S C -2.202 172.494 174.600 0.159 0.000 1.346 201 S CA -0.765 57.518 58.200 0.138 0.000 1.018 201 S CB 0.270 63.556 63.200 0.142 0.000 0.899 201 S HN 0.469 nan 8.310 nan 0.000 0.542 202 P HA -0.071 nan 4.420 nan 0.000 0.218 202 P C 0.910 178.330 177.300 0.201 0.000 1.148 202 P CA 1.250 64.389 63.100 0.065 0.000 0.822 202 P CB 0.025 31.634 31.700 -0.151 0.000 0.784 203 E N -1.038 119.300 120.200 0.230 0.000 2.076 203 E HA -0.093 4.248 4.350 -0.015 0.000 0.190 203 E C 1.807 178.554 176.600 0.245 0.000 0.979 203 E CA 0.585 57.124 56.400 0.232 0.000 0.807 203 E CB -1.019 28.795 29.700 0.190 0.000 0.761 203 E HN 0.104 nan 8.360 nan 0.000 0.454 204 L N 0.694 122.055 121.223 0.230 0.000 2.056 204 L HA -0.142 4.189 4.340 -0.015 0.000 0.207 204 L C 2.293 179.340 176.870 0.296 0.000 1.078 204 L CA 1.835 56.811 54.840 0.228 0.000 0.749 204 L CB -0.582 41.582 42.059 0.175 0.000 0.901 204 L HN 0.285 nan 8.230 nan 0.000 0.433 205 H N -0.298 118.919 119.070 0.245 0.000 2.319 205 H HA -0.186 4.362 4.556 -0.013 0.000 0.299 205 H C 1.418 176.960 175.328 0.357 0.000 1.092 205 H CA 2.198 58.449 56.048 0.339 0.000 1.302 205 H CB -0.096 29.842 29.762 0.294 0.000 1.373 205 H HN 0.390 nan 8.280 nan 0.000 0.497 206 D N -0.481 120.211 120.400 0.487 0.000 2.264 206 D HA -0.120 4.511 4.640 -0.015 0.000 0.208 206 D C 1.960 178.410 176.300 0.249 0.000 0.966 206 D CA 0.631 54.866 54.000 0.391 0.000 0.864 206 D CB -0.500 40.511 40.800 0.353 0.000 0.933 206 D HN 0.482 nan 8.370 nan 0.000 0.499 207 Y N 0.996 121.363 120.300 0.112 0.000 2.206 207 Y HA -0.142 4.395 4.550 -0.022 0.000 0.292 207 Y C 2.096 177.964 175.900 -0.053 0.000 1.123 207 Y CA 1.047 59.174 58.100 0.045 0.000 1.142 207 Y CB -0.331 38.153 38.460 0.040 0.000 1.006 207 Y HN -0.215 nan 8.280 nan 0.000 0.518 208 V N 0.014 119.840 119.914 -0.146 0.000 2.261 208 V HA -0.302 3.809 4.120 -0.015 0.000 0.246 208 V C 2.074 177.752 176.094 -0.695 0.000 1.047 208 V CA 2.286 64.301 62.300 -0.476 0.000 1.015 208 V CB -0.933 30.590 31.823 -0.500 0.000 0.642 208 V HN 0.366 nan 8.190 nan 0.000 0.446 209 F N 1.120 120.860 119.950 -0.350 0.000 2.502 209 F HA 0.109 4.632 4.527 -0.008 0.000 0.298 209 F C 2.284 177.672 175.800 -0.685 0.000 1.111 209 F CA 0.975 58.702 58.000 -0.455 0.000 1.445 209 F CB -1.064 37.675 39.000 -0.434 0.000 1.081 209 F HN 0.182 nan 8.300 nan 0.000 0.558 210 G N -0.005 108.587 108.800 -0.346 0.000 2.418 210 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.217 210 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.217 210 G C 1.709 176.528 174.900 -0.135 0.000 1.158 210 G CA 1.276 46.297 45.100 -0.132 0.000 0.771 210 G HN 0.253 nan 8.290 nan 0.000 0.545 211 V N 0.785 120.524 119.914 -0.291 0.000 2.379 211 V HA -0.081 4.030 4.120 -0.015 0.000 0.243 211 V C 2.962 178.952 176.094 -0.173 0.000 1.035 211 V CA 1.591 63.745 62.300 -0.244 0.000 1.035 211 V CB -0.032 31.566 31.823 -0.374 0.000 0.673 211 V HN 0.374 nan 8.190 nan 0.000 0.457 212 V N -2.873 116.900 119.914 -0.235 0.000 3.406 212 V HA 0.122 4.233 4.120 -0.015 0.000 0.263 212 V C 1.831 177.919 176.094 -0.010 0.000 1.172 212 V CA 1.810 64.020 62.300 -0.150 0.000 1.140 212 V CB 0.541 32.222 31.823 -0.238 0.000 0.784 212 V HN 0.428 nan 8.190 nan 0.000 0.467 213 S N -0.224 115.506 115.700 0.051 0.000 3.148 213 S HA 0.120 4.581 4.470 -0.015 0.000 0.246 213 S C 1.783 176.673 174.600 0.484 0.000 1.041 213 S CA 0.703 59.085 58.200 0.304 0.000 0.813 213 S CB -0.373 63.094 63.200 0.445 0.000 0.813 213 S HN 0.742 nan 8.310 nan 0.000 0.546 214 H N 0.948 120.271 119.070 0.421 0.000 2.357 214 H HA 0.048 4.596 4.556 -0.013 0.000 0.301 214 H C 2.166 177.741 175.328 0.411 0.000 1.082 214 H CA 1.294 57.673 56.048 0.551 0.000 1.342 214 H CB -0.091 30.000 29.762 0.549 0.000 1.389 214 H HN 0.283 nan 8.280 nan 0.000 0.511 215 L N 1.818 123.210 121.223 0.282 0.000 2.012 215 L HA -0.056 4.275 4.340 -0.015 0.000 0.210 215 L C -0.966 175.878 176.870 -0.043 0.000 1.073 215 L CA 1.719 56.604 54.840 0.075 0.000 0.748 215 L CB -0.886 41.160 42.059 -0.021 0.000 0.891 215 L HN 0.061 nan 8.230 nan 0.000 0.431 216 P HA -0.119 nan 4.420 nan 0.000 0.217 216 P C 1.029 178.195 177.300 -0.224 0.000 1.150 216 P CA 1.626 64.629 63.100 -0.161 0.000 0.832 216 P CB -0.092 31.531 31.700 -0.129 0.000 0.787 217 H N -0.722 118.226 119.070 -0.203 0.000 2.357 217 H HA -0.009 4.537 4.556 -0.016 0.000 0.301 217 H C 2.003 177.250 175.328 -0.135 0.000 1.082 217 H CA 1.740 57.521 56.048 -0.444 0.000 1.342 217 H CB -0.868 28.290 29.762 -1.007 0.000 1.389 217 H HN 0.012 nan 8.280 nan 0.000 0.511 218 A N 0.211 123.193 122.820 0.270 0.000 1.908 218 A HA -0.155 4.156 4.320 -0.015 0.000 0.218 218 A C 2.589 180.171 177.584 -0.004 0.000 1.181 218 A CA 1.740 53.880 52.037 0.171 0.000 0.627 218 A CB -0.901 18.049 19.000 -0.084 0.000 0.818 218 A HN 0.263 nan 8.150 nan 0.000 0.445 219 V N -0.298 119.513 119.914 -0.171 0.000 2.270 219 V HA -0.230 3.881 4.120 -0.015 0.000 0.245 219 V C 3.086 179.095 176.094 -0.142 0.000 1.043 219 V CA 1.930 64.078 62.300 -0.254 0.000 1.014 219 V CB -1.181 30.361 31.823 -0.468 0.000 0.645 219 V HN 0.636 nan 8.190 nan 0.000 0.447 220 A N -0.303 122.386 122.820 -0.218 0.000 1.903 220 A HA -0.275 4.036 4.320 -0.015 0.000 0.219 220 A C 2.027 179.532 177.584 -0.132 0.000 1.191 220 A CA 2.420 54.307 52.037 -0.250 0.000 0.638 220 A CB -0.886 17.830 19.000 -0.473 0.000 0.823 220 A HN 0.494 nan 8.150 nan 0.000 0.451 221 F N -0.121 119.808 119.950 -0.036 0.000 2.171 221 F HA -0.043 4.475 4.527 -0.015 0.000 0.300 221 F C 2.770 178.608 175.800 0.062 0.000 1.090 221 F CA 0.996 59.011 58.000 0.026 0.000 1.293 221 F CB -0.572 38.467 39.000 0.064 0.000 1.013 221 F HN 0.261 nan 8.300 nan 0.000 0.486 222 A N -0.267 122.680 122.820 0.212 0.000 1.968 222 A HA -0.047 4.264 4.320 -0.015 0.000 0.217 222 A C 2.253 179.939 177.584 0.169 0.000 1.169 222 A CA 0.797 52.929 52.037 0.160 0.000 0.638 222 A CB -0.927 18.124 19.000 0.085 0.000 0.812 222 A HN 0.368 nan 8.150 nan 0.000 0.446 223 L N -0.310 121.006 121.223 0.156 0.000 1.990 223 L HA -0.220 4.111 4.340 -0.015 0.000 0.213 223 L C 2.572 179.670 176.870 0.380 0.000 1.072 223 L CA 1.679 56.660 54.840 0.235 0.000 0.755 223 L CB -0.432 41.752 42.059 0.208 0.000 0.889 223 L HN 0.288 nan 8.230 nan 0.000 0.432 224 V N -0.374 119.789 119.914 0.415 0.000 2.343 224 V HA -0.347 3.764 4.120 -0.015 0.000 0.247 224 V C 2.060 178.399 176.094 0.409 0.000 1.051 224 V CA 2.236 64.877 62.300 0.568 0.000 1.036 224 V CB -0.585 31.516 31.823 0.463 0.000 0.654 224 V HN 0.524 nan 8.190 nan 0.000 0.451 225 D N -0.348 120.240 120.400 0.312 0.000 2.178 225 D HA -0.160 4.471 4.640 -0.015 0.000 0.201 225 D C 2.138 178.598 176.300 0.267 0.000 0.980 225 D CA 1.597 55.764 54.000 0.279 0.000 0.842 225 D CB -0.016 40.943 40.800 0.266 0.000 0.948 225 D HN 0.412 nan 8.370 nan 0.000 0.472 226 T N 0.055 114.732 114.554 0.205 0.000 2.665 226 T HA -0.168 4.173 4.350 -0.015 0.000 0.268 226 T C 1.746 176.474 174.700 0.047 0.000 1.035 226 T CA 0.904 63.084 62.100 0.135 0.000 1.151 226 T CB -0.267 68.655 68.868 0.090 0.000 0.862 226 T HN 0.096 nan 8.240 nan 0.000 0.438 227 L N 0.239 121.417 121.223 -0.075 0.000 2.201 227 L HA 0.072 4.403 4.340 -0.015 0.000 0.212 227 L C 2.211 179.013 176.870 -0.114 0.000 1.105 227 L CA 1.069 55.698 54.840 -0.352 0.000 0.775 227 L CB -0.706 40.709 42.059 -1.074 0.000 0.913 227 L HN 0.308 nan 8.230 nan 0.000 0.440 228 I N -1.145 119.516 120.570 0.152 0.000 2.099 228 I HA -0.346 3.815 4.170 -0.015 0.000 0.239 228 I C 2.117 178.201 176.117 -0.054 0.000 1.066 228 I CA 1.603 62.974 61.300 0.118 0.000 1.324 228 I CB -0.428 37.525 38.000 -0.078 0.000 1.037 228 I HN 0.294 nan 8.210 nan 0.000 0.401 229 H N -0.550 118.571 119.070 0.084 0.000 2.547 229 H HA 0.113 4.660 4.556 -0.016 0.000 0.272 229 H C 1.666 177.010 175.328 0.026 0.000 0.989 229 H CA 0.621 56.700 56.048 0.052 0.000 1.214 229 H CB 0.122 29.912 29.762 0.046 0.000 1.389 229 H HN 0.299 nan 8.280 nan 0.000 0.577 230 M N -0.573 119.078 119.600 0.085 0.000 2.371 230 M HA 0.134 4.605 4.480 -0.015 0.000 0.246 230 M C 0.264 176.564 176.300 0.000 0.000 1.103 230 M CA -0.002 55.317 55.300 0.031 0.000 1.010 230 M CB 0.836 33.436 32.600 -0.000 0.000 1.457 230 M HN -0.037 nan 8.290 nan 0.000 0.486 231 S N 1.061 116.765 115.700 0.007 0.000 2.632 231 S HA 0.443 4.904 4.470 -0.015 0.000 0.267 231 S C 0.478 175.098 174.600 0.033 0.000 1.276 231 S CA -0.416 57.796 58.200 0.019 0.000 0.998 231 S CB 1.069 64.304 63.200 0.058 0.000 0.953 231 S HN 0.468 nan 8.310 nan 0.000 0.547 232 T N -1.287 113.287 114.554 0.034 0.000 2.864 232 T HA 0.519 4.860 4.350 -0.015 0.000 0.289 232 T C -2.522 172.197 174.700 0.032 0.000 1.082 232 T CA -1.789 60.330 62.100 0.032 0.000 1.009 232 T CB 0.931 69.814 68.868 0.026 0.000 1.234 232 T HN 0.209 nan 8.240 nan 0.000 0.526 233 P HA 0.010 nan 4.420 nan 0.000 0.220 233 P C 0.765 178.080 177.300 0.025 0.000 1.148 233 P CA 0.974 64.089 63.100 0.024 0.000 0.803 233 P CB 0.024 31.736 31.700 0.019 0.000 0.782 234 E N -0.668 119.547 120.200 0.026 0.000 2.170 234 E HA 0.021 4.362 4.350 -0.015 0.000 0.191 234 E C 0.794 177.418 176.600 0.040 0.000 0.981 234 E CA 0.353 56.770 56.400 0.028 0.000 0.830 234 E CB -0.359 29.354 29.700 0.022 0.000 0.775 234 E HN 0.176 nan 8.360 nan 0.000 0.470 235 V N 0.432 120.373 119.914 0.045 0.000 2.398 235 V HA 0.356 4.466 4.120 -0.015 0.000 0.282 235 V C -1.416 174.723 176.094 0.075 0.000 1.014 235 V CA -1.073 61.268 62.300 0.068 0.000 0.838 235 V CB 1.421 33.276 31.823 0.054 0.000 1.018 235 V HN -0.065 nan 8.190 nan 0.000 0.432 236 D N 4.886 125.339 120.400 0.087 0.000 2.441 236 D HA 0.312 4.943 4.640 -0.015 0.000 0.221 236 D C 1.130 177.467 176.300 0.062 0.000 1.156 236 D CA -0.169 53.878 54.000 0.079 0.000 0.896 236 D CB 1.200 42.036 40.800 0.060 0.000 1.028 236 D HN 0.639 nan 8.370 nan 0.000 0.509 237 L N 2.746 123.966 121.223 -0.004 0.000 2.261 237 L HA -0.152 4.179 4.340 -0.015 0.000 0.216 237 L C 1.506 178.220 176.870 -0.259 0.000 1.114 237 L CA 0.695 55.466 54.840 -0.116 0.000 0.777 237 L CB -0.347 41.523 42.059 -0.315 0.000 0.910 237 L HN 0.412 nan 8.230 nan 0.000 0.440 238 F N -0.122 119.758 119.950 -0.118 0.000 2.748 238 F HA -0.059 4.459 4.527 -0.015 0.000 0.299 238 F C 2.205 177.899 175.800 -0.178 0.000 1.154 238 F CA 0.642 58.562 58.000 -0.133 0.000 1.446 238 F CB -0.363 38.590 39.000 -0.078 0.000 1.112 238 F HN -0.075 nan 8.300 nan 0.000 0.584 239 K N -0.654 119.620 120.400 -0.209 0.000 2.283 239 K HA -0.096 4.215 4.320 -0.015 0.000 0.202 239 K C -0.085 176.122 176.600 -0.656 0.000 1.048 239 K CA 0.982 56.947 56.287 -0.537 0.000 0.948 239 K CB -0.109 31.821 32.500 -0.950 0.000 0.742 239 K HN 0.325 nan 8.250 nan 0.000 0.458 240 Y N 0.285 120.570 120.300 -0.026 0.000 2.685 240 Y HA 0.151 4.692 4.550 -0.016 0.000 0.339 240 Y C -1.591 174.292 175.900 -0.029 0.000 0.961 240 Y CA -1.717 56.361 58.100 -0.037 0.000 1.330 240 Y CB 0.449 38.869 38.460 -0.067 0.000 1.269 240 Y HN 0.076 nan 8.280 nan 0.000 0.566 241 P HA -0.115 nan 4.420 nan 0.000 0.219 241 P C 1.927 179.327 177.300 0.166 0.000 1.150 241 P CA 1.488 64.688 63.100 0.166 0.000 0.814 241 P CB 0.244 32.067 31.700 0.206 0.000 0.787 242 G N 0.504 109.371 108.800 0.111 0.000 2.946 242 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.290 242 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.290 242 G C 1.291 176.230 174.900 0.065 0.000 1.077 242 G CA 2.859 48.003 45.100 0.074 0.000 0.808 242 G HN 0.677 nan 8.290 nan 0.000 0.792 243 G N -1.397 107.455 108.800 0.086 0.000 2.595 243 G HA2 0.154 4.105 3.960 -0.015 0.000 0.297 243 G HA3 0.154 4.105 3.960 -0.015 0.000 0.297 243 G C 1.929 176.859 174.900 0.049 0.000 1.181 243 G CA 2.021 47.188 45.100 0.112 0.000 0.963 243 G HN 2.449 nan 8.290 nan 0.000 0.541 244 G N -1.159 107.619 108.800 -0.036 0.000 2.990 244 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.225 244 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.225 244 G C 1.600 176.500 174.900 -0.001 0.000 1.304 244 G CA 1.810 46.871 45.100 -0.066 0.000 0.816 244 G HN 1.939 nan 8.290 nan 0.000 0.528 245 F N 2.563 122.516 119.950 0.005 0.000 2.027 245 F HA -0.092 4.425 4.527 -0.016 0.000 0.297 245 F C 2.805 178.597 175.800 -0.013 0.000 1.129 245 F CA 2.997 61.019 58.000 0.036 0.000 1.195 245 F CB -0.363 38.647 39.000 0.016 0.000 0.960 245 F HN 0.297 nan 8.300 nan 0.000 0.485 246 K N 0.009 120.340 120.400 -0.116 0.000 2.032 246 K HA -0.196 4.115 4.320 -0.015 0.000 0.209 246 K C 1.761 178.192 176.600 -0.283 0.000 1.048 246 K CA 1.738 57.894 56.287 -0.217 0.000 0.927 246 K CB -0.747 31.707 32.500 -0.077 0.000 0.712 246 K HN 0.376 nan 8.250 nan 0.000 0.441 247 D N 0.687 120.891 120.400 -0.327 0.000 2.133 247 D HA -0.188 4.443 4.640 -0.015 0.000 0.192 247 D C 1.655 177.724 176.300 -0.384 0.000 1.001 247 D CA 1.425 55.158 54.000 -0.444 0.000 0.844 247 D CB -0.380 39.945 40.800 -0.792 0.000 0.944 247 D HN 0.178 nan 8.370 nan 0.000 0.447 248 F N 0.195 120.034 119.950 -0.185 0.000 2.797 248 F HA 0.112 4.632 4.527 -0.013 0.000 0.302 248 F C 1.752 177.366 175.800 -0.310 0.000 1.130 248 F CA 0.386 58.263 58.000 -0.205 0.000 1.387 248 F CB -0.277 38.641 39.000 -0.136 0.000 1.107 248 F HN -0.065 nan 8.300 nan 0.000 0.577 249 T N -4.162 110.233 114.554 -0.265 0.000 3.231 249 T HA 0.163 4.504 4.350 -0.015 0.000 0.292 249 T C 1.715 176.217 174.700 -0.331 0.000 1.001 249 T CA -0.394 61.482 62.100 -0.373 0.000 0.920 249 T CB -0.060 68.439 68.868 -0.616 0.000 1.140 249 T HN 0.158 nan 8.240 nan 0.000 0.525 250 R N 2.025 122.366 120.500 -0.264 0.000 2.119 250 R HA -0.091 4.239 4.340 -0.015 0.000 0.246 250 R C 2.130 178.273 176.300 -0.262 0.000 1.146 250 R CA 2.241 58.208 56.100 -0.222 0.000 0.962 250 R CB -0.536 29.660 30.300 -0.174 0.000 0.863 250 R HN 0.757 nan 8.270 nan 0.000 0.442 251 I N -2.308 118.047 120.570 -0.359 0.000 3.444 251 I HA 0.147 4.307 4.170 -0.015 0.000 0.287 251 I C 1.583 177.344 176.117 -0.593 0.000 1.302 251 I CA 0.926 61.954 61.300 -0.454 0.000 1.368 251 I CB -0.147 37.394 38.000 -0.764 0.000 1.048 251 I HN 0.044 nan 8.210 nan 0.000 0.487 252 A N 1.481 123.972 122.820 -0.549 0.000 2.235 252 A HA 0.064 4.375 4.320 -0.015 0.000 0.208 252 A C 1.940 179.441 177.584 -0.138 0.000 1.172 252 A CA 0.423 52.104 52.037 -0.594 0.000 0.786 252 A CB -0.359 18.454 19.000 -0.313 0.000 0.804 252 A HN 0.434 nan 8.150 nan 0.000 0.479 253 K N 0.805 121.128 120.400 -0.129 0.000 2.404 253 K HA 0.069 4.380 4.320 -0.015 0.000 0.194 253 K C 0.812 177.426 176.600 0.023 0.000 1.023 253 K CA 0.432 56.703 56.287 -0.026 0.000 1.094 253 K CB 0.295 32.750 32.500 -0.074 0.000 0.841 253 K HN 0.569 nan 8.250 nan 0.000 0.523 254 S N 0.199 115.930 115.700 0.053 0.000 2.617 254 S HA 0.028 4.489 4.470 -0.015 0.000 0.259 254 S C -0.035 174.746 174.600 0.301 0.000 1.301 254 S CA -0.945 57.351 58.200 0.161 0.000 0.984 254 S CB 0.900 64.222 63.200 0.205 0.000 0.954 254 S HN 0.159 nan 8.310 nan 0.000 0.572 255 D N 0.631 121.228 120.400 0.328 0.000 2.348 255 D HA 0.354 4.985 4.640 -0.015 0.000 0.253 255 D C -1.691 174.768 176.300 0.265 0.000 1.161 255 D CA -1.940 52.195 54.000 0.226 0.000 0.876 255 D CB 1.074 41.950 40.800 0.126 0.000 1.160 255 D HN 0.171 nan 8.370 nan 0.000 0.459 256 P HA -0.092 nan 4.420 nan 0.000 0.216 256 P C 1.267 178.584 177.300 0.028 0.000 1.153 256 P CA 0.902 64.047 63.100 0.076 0.000 0.848 256 P CB 0.189 31.909 31.700 0.034 0.000 0.787 257 I N -1.465 119.109 120.570 0.007 0.000 2.179 257 I HA -0.241 3.920 4.170 -0.015 0.000 0.242 257 I C 2.573 178.620 176.117 -0.116 0.000 1.088 257 I CA 1.408 62.683 61.300 -0.042 0.000 1.357 257 I CB -0.505 37.476 38.000 -0.031 0.000 1.051 257 I HN -0.066 nan 8.210 nan 0.000 0.409 258 M N 0.095 119.614 119.600 -0.134 0.000 2.073 258 M HA -0.287 4.184 4.480 -0.015 0.000 0.258 258 M C 2.210 178.159 176.300 -0.586 0.000 1.070 258 M CA 2.344 57.445 55.300 -0.331 0.000 1.103 258 M CB -0.272 32.133 32.600 -0.324 0.000 1.321 258 M HN 0.190 nan 8.290 nan 0.000 0.405 259 W N 0.053 121.192 121.300 -0.268 0.000 2.418 259 W HA -0.037 4.613 4.660 -0.016 0.000 0.292 259 W C 2.671 178.891 176.519 -0.499 0.000 1.213 259 W CA 0.723 57.760 57.345 -0.513 0.000 1.283 259 W CB -0.389 28.859 29.460 -0.354 0.000 1.119 259 W HN 0.227 nan 8.180 nan 0.000 0.542 260 R N 1.095 121.547 120.500 -0.080 0.000 2.103 260 R HA -0.196 4.135 4.340 -0.015 0.000 0.242 260 R C 1.191 177.441 176.300 -0.084 0.000 1.142 260 R CA 2.339 58.437 56.100 -0.003 0.000 0.960 260 R CB -0.836 29.455 30.300 -0.014 0.000 0.858 260 R HN 0.126 nan 8.270 nan 0.000 0.439 261 D N 0.009 120.282 120.400 -0.211 0.000 2.123 261 D HA -0.044 4.587 4.640 -0.015 0.000 0.200 261 D C 2.022 178.144 176.300 -0.296 0.000 0.976 261 D CA 1.045 54.903 54.000 -0.237 0.000 0.831 261 D CB -0.133 40.492 40.800 -0.291 0.000 0.974 261 D HN 0.272 nan 8.370 nan 0.000 0.469 262 I N 0.083 120.355 120.570 -0.496 0.000 2.179 262 I HA -0.253 3.908 4.170 -0.015 0.000 0.242 262 I C 1.905 177.847 176.117 -0.292 0.000 1.088 262 I CA 0.686 61.621 61.300 -0.609 0.000 1.357 262 I CB -0.173 37.119 38.000 -1.180 0.000 1.051 262 I HN -0.075 nan 8.210 nan 0.000 0.409 263 F N 0.857 120.739 119.950 -0.113 0.000 2.134 263 F HA -0.173 4.344 4.527 -0.017 0.000 0.299 263 F C 2.285 178.072 175.800 -0.021 0.000 1.097 263 F CA 1.295 59.294 58.000 -0.001 0.000 1.264 263 F CB -1.011 38.028 39.000 0.065 0.000 1.001 263 F HN -0.021 nan 8.300 nan 0.000 0.479 264 L N -0.884 120.413 121.223 0.122 0.000 2.131 264 L HA -0.110 4.221 4.340 -0.015 0.000 0.206 264 L C 2.364 179.247 176.870 0.022 0.000 1.087 264 L CA 1.161 56.037 54.840 0.060 0.000 0.767 264 L CB -0.607 41.465 42.059 0.021 0.000 0.917 264 L HN 0.013 nan 8.230 nan 0.000 0.441 265 E N 0.841 121.020 120.200 -0.034 0.000 2.150 265 E HA -0.207 4.134 4.350 -0.015 0.000 0.193 265 E C 1.404 178.010 176.600 0.011 0.000 0.985 265 E CA 0.981 57.351 56.400 -0.050 0.000 0.814 265 E CB -0.004 29.611 29.700 -0.141 0.000 0.752 265 E HN 0.224 nan 8.360 nan 0.000 0.466 266 N N -0.031 118.696 118.700 0.045 0.000 2.321 266 N HA 0.032 4.762 4.740 -0.015 0.000 0.242 266 N C 0.795 176.407 175.510 0.170 0.000 1.141 266 N CA 0.156 53.287 53.050 0.135 0.000 0.864 266 N CB -0.039 38.574 38.487 0.210 0.000 1.100 266 N HN 0.200 nan 8.380 nan 0.000 0.510 267 K N 0.364 120.841 120.400 0.128 0.000 2.044 267 K HA -0.210 4.101 4.320 -0.015 0.000 0.210 267 K C 0.941 177.608 176.600 0.113 0.000 1.049 267 K CA 1.710 58.069 56.287 0.120 0.000 0.927 267 K CB 0.034 32.582 32.500 0.081 0.000 0.713 267 K HN 0.078 nan 8.250 nan 0.000 0.443 268 E N 0.948 121.212 120.200 0.107 0.000 2.038 268 E HA -0.152 4.189 4.350 -0.015 0.000 0.195 268 E C 2.061 178.739 176.600 0.130 0.000 1.000 268 E CA 1.686 58.149 56.400 0.104 0.000 0.803 268 E CB -0.210 29.547 29.700 0.096 0.000 0.750 268 E HN 0.389 nan 8.360 nan 0.000 0.448 269 N N 0.322 119.120 118.700 0.163 0.000 2.166 269 N HA -0.128 4.602 4.740 -0.015 0.000 0.186 269 N C 1.877 177.486 175.510 0.164 0.000 1.019 269 N CA 1.102 54.261 53.050 0.182 0.000 0.856 269 N CB -0.170 38.444 38.487 0.212 0.000 0.993 269 N HN 0.029 nan 8.380 nan 0.000 0.426 270 V N 1.676 121.709 119.914 0.198 0.000 2.332 270 V HA -0.219 3.892 4.120 -0.015 0.000 0.248 270 V C 2.469 178.627 176.094 0.107 0.000 1.055 270 V CA 1.287 63.702 62.300 0.191 0.000 1.038 270 V CB -0.349 31.629 31.823 0.258 0.000 0.651 270 V HN 0.243 nan 8.190 nan 0.000 0.450 271 M N -0.258 119.396 119.600 0.091 0.000 2.117 271 M HA -0.155 4.316 4.480 -0.015 0.000 0.262 271 M C 2.173 178.520 176.300 0.079 0.000 1.065 271 M CA 1.725 57.064 55.300 0.065 0.000 1.114 271 M CB -1.193 31.443 32.600 0.059 0.000 1.361 271 M HN 0.346 nan 8.290 nan 0.000 0.408 272 K N 0.006 120.464 120.400 0.097 0.000 2.026 272 K HA -0.108 4.203 4.320 -0.015 0.000 0.208 272 K C 1.936 178.599 176.600 0.104 0.000 1.048 272 K CA 1.643 57.996 56.287 0.109 0.000 0.929 272 K CB -0.051 32.536 32.500 0.145 0.000 0.713 272 K HN 0.225 nan 8.250 nan 0.000 0.439 273 A N 1.030 123.901 122.820 0.085 0.000 1.898 273 A HA -0.101 4.210 4.320 -0.015 0.000 0.216 273 A C 2.089 179.734 177.584 0.102 0.000 1.181 273 A CA 1.405 53.477 52.037 0.058 0.000 0.620 273 A CB -0.534 18.475 19.000 0.015 0.000 0.819 273 A HN 0.350 nan 8.150 nan 0.000 0.442 274 I N -0.266 120.359 120.570 0.093 0.000 2.315 274 I HA -0.256 3.905 4.170 -0.015 0.000 0.248 274 I C 2.574 178.797 176.117 0.176 0.000 1.117 274 I CA 1.669 63.044 61.300 0.125 0.000 1.404 274 I CB -0.320 37.715 38.000 0.058 0.000 1.071 274 I HN 0.603 nan 8.210 nan 0.000 0.419 275 E N 1.545 121.817 120.200 0.119 0.000 2.038 275 E HA -0.233 4.108 4.350 -0.015 0.000 0.195 275 E C 2.279 178.941 176.600 0.104 0.000 1.000 275 E CA 1.732 58.191 56.400 0.099 0.000 0.803 275 E CB -0.389 29.357 29.700 0.077 0.000 0.750 275 E HN 0.469 nan 8.360 nan 0.000 0.448 276 G N 0.486 109.354 108.800 0.113 0.000 2.440 276 G HA2 -0.316 3.634 3.960 -0.015 0.000 0.218 276 G HA3 -0.316 3.634 3.960 -0.015 0.000 0.218 276 G C 1.411 176.384 174.900 0.122 0.000 1.154 276 G CA 0.825 45.988 45.100 0.105 0.000 0.767 276 G HN 0.440 nan 8.290 nan 0.000 0.552 277 F N 1.615 121.578 119.950 0.022 0.000 2.126 277 F HA -0.035 4.482 4.527 -0.017 0.000 0.299 277 F C 2.612 178.432 175.800 0.033 0.000 1.096 277 F CA 2.029 60.041 58.000 0.021 0.000 1.255 277 F CB -0.150 38.854 39.000 0.007 0.000 0.997 277 F HN 0.267 nan 8.300 nan 0.000 0.479 278 E N 0.208 120.430 120.200 0.037 0.000 2.085 278 E HA -0.279 4.062 4.350 -0.015 0.000 0.194 278 E C 2.206 178.746 176.600 -0.100 0.000 0.994 278 E CA 1.422 57.784 56.400 -0.064 0.000 0.801 278 E CB -0.260 29.473 29.700 0.056 0.000 0.743 278 E HN 0.416 nan 8.360 nan 0.000 0.453 279 K N 0.458 120.835 120.400 -0.037 0.000 2.057 279 K HA -0.118 4.193 4.320 -0.015 0.000 0.207 279 K C 2.298 178.899 176.600 0.002 0.000 1.049 279 K CA 1.270 57.550 56.287 -0.011 0.000 0.931 279 K CB 0.046 32.554 32.500 0.013 0.000 0.714 279 K HN -0.061 nan 8.250 nan 0.000 0.440 280 S N 1.069 116.745 115.700 -0.041 0.000 2.355 280 S HA -0.127 4.334 4.470 -0.015 0.000 0.222 280 S C 1.708 176.275 174.600 -0.054 0.000 1.031 280 S CA 1.033 59.242 58.200 0.015 0.000 0.993 280 S CB -0.202 62.965 63.200 -0.056 0.000 0.859 280 S HN 0.264 nan 8.310 nan 0.000 0.453 281 L N 2.696 123.726 121.223 -0.321 0.000 2.056 281 L HA -0.024 4.307 4.340 -0.015 0.000 0.207 281 L C 1.693 178.466 176.870 -0.163 0.000 1.078 281 L CA 1.614 56.260 54.840 -0.323 0.000 0.749 281 L CB -0.939 40.785 42.059 -0.559 0.000 0.901 281 L HN 0.127 nan 8.230 nan 0.000 0.433 282 N N -0.544 118.092 118.700 -0.107 0.000 2.060 282 N HA -0.311 4.420 4.740 -0.015 0.000 0.195 282 N C 1.916 177.429 175.510 0.005 0.000 1.028 282 N CA 2.018 55.041 53.050 -0.045 0.000 0.861 282 N CB -0.710 37.764 38.487 -0.023 0.000 1.029 282 N HN 0.657 nan 8.380 nan 0.000 0.428 283 H N -0.267 118.754 119.070 -0.082 0.000 2.352 283 H HA -0.108 4.433 4.556 -0.025 0.000 0.299 283 H C 2.102 177.303 175.328 -0.212 0.000 1.097 283 H CA 1.129 57.138 56.048 -0.066 0.000 1.311 283 H CB -0.006 29.795 29.762 0.065 0.000 1.377 283 H HN 0.088 nan 8.280 nan 0.000 0.504 284 L N 1.452 122.464 121.223 -0.351 0.000 2.056 284 L HA -0.105 4.226 4.340 -0.015 0.000 0.207 284 L C 2.237 178.907 176.870 -0.333 0.000 1.078 284 L CA 1.597 56.042 54.840 -0.657 0.000 0.749 284 L CB -0.460 41.227 42.059 -0.620 0.000 0.901 284 L HN 0.086 nan 8.230 nan 0.000 0.433 285 K N -0.432 119.852 120.400 -0.194 0.000 2.044 285 K HA -0.266 4.044 4.320 -0.015 0.000 0.210 285 K C 2.174 178.718 176.600 -0.094 0.000 1.049 285 K CA 2.131 58.346 56.287 -0.120 0.000 0.927 285 K CB -0.240 32.213 32.500 -0.078 0.000 0.713 285 K HN 0.480 nan 8.250 nan 0.000 0.443 286 E N 0.710 120.872 120.200 -0.064 0.000 2.107 286 E HA -0.134 4.206 4.350 -0.015 0.000 0.191 286 E C 1.996 178.572 176.600 -0.041 0.000 0.982 286 E CA 0.605 56.988 56.400 -0.028 0.000 0.809 286 E CB 0.082 29.791 29.700 0.014 0.000 0.756 286 E HN 0.225 nan 8.360 nan 0.000 0.459 287 L N 0.679 121.855 121.223 -0.077 0.000 2.042 287 L HA -0.212 4.119 4.340 -0.015 0.000 0.210 287 L C 2.513 179.321 176.870 -0.104 0.000 1.076 287 L CA 0.966 55.744 54.840 -0.103 0.000 0.749 287 L CB -0.449 41.484 42.059 -0.210 0.000 0.893 287 L HN 0.214 nan 8.230 nan 0.000 0.432 288 I N -0.929 119.564 120.570 -0.128 0.000 2.133 288 I HA -0.260 3.901 4.170 -0.015 0.000 0.238 288 I C 2.569 178.647 176.117 -0.065 0.000 1.074 288 I CA 1.035 62.275 61.300 -0.099 0.000 1.342 288 I CB -0.412 37.523 38.000 -0.109 0.000 1.053 288 I HN -0.056 nan 8.210 nan 0.000 0.404 289 V N 1.518 121.397 119.914 -0.059 0.000 2.313 289 V HA -0.322 3.789 4.120 -0.015 0.000 0.253 289 V C 2.337 178.411 176.094 -0.033 0.000 1.070 289 V CA 2.664 64.939 62.300 -0.041 0.000 1.057 289 V CB -0.753 31.049 31.823 -0.035 0.000 0.653 289 V HN 0.574 nan 8.190 nan 0.000 0.450 290 R N -0.237 120.243 120.500 -0.033 0.000 2.472 290 R HA 0.172 4.502 4.340 -0.015 0.000 0.279 290 R C 0.353 176.639 176.300 -0.024 0.000 0.953 290 R CA 0.172 56.258 56.100 -0.024 0.000 1.088 290 R CB 0.006 30.296 30.300 -0.017 0.000 1.197 290 R HN 0.513 nan 8.270 nan 0.000 0.536 291 E N -0.412 119.769 120.200 -0.032 0.000 2.513 291 E HA -0.208 4.133 4.350 -0.015 0.000 0.257 291 E C -0.753 175.832 176.600 -0.025 0.000 1.098 291 E CA 0.585 56.967 56.400 -0.030 0.000 0.752 291 E CB -1.648 28.038 29.700 -0.023 0.000 1.324 291 E HN 0.557 nan 8.360 nan 0.000 0.403 292 A N 1.287 124.091 122.820 -0.028 0.000 2.797 292 A HA 0.089 4.400 4.320 -0.015 0.000 0.296 292 A C 1.406 178.979 177.584 -0.019 0.000 1.580 292 A CA -0.076 51.950 52.037 -0.018 0.000 1.277 292 A CB 0.104 19.097 19.000 -0.012 0.000 1.101 292 A HN 0.238 nan 8.150 nan 0.000 0.562 293 E N 1.376 121.568 120.200 -0.014 0.000 2.110 293 E HA -0.218 4.123 4.350 -0.015 0.000 0.193 293 E C 1.176 177.772 176.600 -0.006 0.000 0.988 293 E CA 1.872 58.264 56.400 -0.013 0.000 0.804 293 E CB 0.181 29.876 29.700 -0.009 0.000 0.745 293 E HN 0.903 nan 8.360 nan 0.000 0.458 294 E N 0.809 121.009 120.200 0.000 0.000 2.102 294 E HA -0.056 4.285 4.350 -0.015 0.000 0.190 294 E C 1.808 178.417 176.600 0.016 0.000 0.971 294 E CA 0.637 57.042 56.400 0.008 0.000 0.821 294 E CB -0.332 29.373 29.700 0.010 0.000 0.777 294 E HN 0.270 nan 8.360 nan 0.000 0.460 295 E N 0.496 120.707 120.200 0.018 0.000 2.150 295 E HA -0.107 4.234 4.350 -0.015 0.000 0.193 295 E C 1.792 178.404 176.600 0.020 0.000 0.985 295 E CA 0.562 56.983 56.400 0.035 0.000 0.814 295 E CB -0.065 29.663 29.700 0.048 0.000 0.752 295 E HN 0.090 nan 8.360 nan 0.000 0.466 296 L N 0.613 121.825 121.223 -0.018 0.000 2.027 296 L HA -0.084 4.247 4.340 -0.015 0.000 0.206 296 L C 2.236 179.105 176.870 -0.000 0.000 1.074 296 L CA 1.353 56.159 54.840 -0.058 0.000 0.745 296 L CB -0.613 41.397 42.059 -0.082 0.000 0.898 296 L HN -0.002 nan 8.230 nan 0.000 0.433 297 V N -0.151 119.768 119.914 0.008 0.000 2.407 297 V HA -0.198 3.913 4.120 -0.015 0.000 0.248 297 V C 2.585 178.701 176.094 0.038 0.000 1.055 297 V CA 1.725 64.037 62.300 0.020 0.000 1.049 297 V CB -0.385 31.444 31.823 0.010 0.000 0.662 297 V HN 0.532 nan 8.190 nan 0.000 0.455 298 E N -0.736 119.489 120.200 0.042 0.000 2.110 298 E HA -0.245 4.096 4.350 -0.015 0.000 0.193 298 E C 1.901 178.540 176.600 0.065 0.000 0.988 298 E CA 1.874 58.301 56.400 0.044 0.000 0.804 298 E CB -0.450 29.274 29.700 0.040 0.000 0.745 298 E HN 0.878 nan 8.360 nan 0.000 0.458 299 Y N 1.115 121.372 120.300 -0.070 0.000 2.263 299 Y HA -0.105 4.450 4.550 0.008 0.000 0.292 299 Y C 2.130 177.981 175.900 -0.082 0.000 1.130 299 Y CA 1.019 59.056 58.100 -0.104 0.000 1.179 299 Y CB -0.049 38.287 38.460 -0.206 0.000 0.998 299 Y HN -0.074 nan 8.280 nan 0.000 0.532 300 L N 0.318 121.678 121.223 0.229 0.000 2.201 300 L HA -0.177 4.154 4.340 -0.015 0.000 0.212 300 L C 2.169 179.067 176.870 0.046 0.000 1.105 300 L CA 1.221 56.144 54.840 0.137 0.000 0.775 300 L CB -0.519 41.592 42.059 0.086 0.000 0.913 300 L HN 0.148 nan 8.230 nan 0.000 0.440 301 K N 0.422 120.838 120.400 0.026 0.000 2.362 301 K HA -0.146 4.165 4.320 -0.015 0.000 0.200 301 K C 1.737 178.323 176.600 -0.024 0.000 1.046 301 K CA 0.760 57.048 56.287 0.003 0.000 0.952 301 K CB 0.008 32.510 32.500 0.004 0.000 0.753 301 K HN 0.403 nan 8.250 nan 0.000 0.466 302 E N 0.444 120.608 120.200 -0.060 0.000 2.209 302 E HA -0.172 4.169 4.350 -0.015 0.000 0.196 302 E C 1.799 178.359 176.600 -0.067 0.000 0.993 302 E CA 1.367 57.710 56.400 -0.096 0.000 0.819 302 E CB -0.173 29.408 29.700 -0.197 0.000 0.745 302 E HN 0.243 nan 8.360 nan 0.000 0.477 303 V N -0.702 119.186 119.914 -0.043 0.000 3.078 303 V HA -0.097 4.014 4.120 -0.015 0.000 0.265 303 V C 1.382 177.468 176.094 -0.012 0.000 1.122 303 V CA 1.218 63.505 62.300 -0.023 0.000 1.141 303 V CB -0.173 31.650 31.823 -0.001 0.000 0.735 303 V HN 0.040 nan 8.190 nan 0.000 0.498 304 K N 1.391 121.783 120.400 -0.013 0.000 2.404 304 K HA 0.385 4.696 4.320 -0.015 0.000 0.194 304 K C 0.715 177.308 176.600 -0.012 0.000 1.023 304 K CA -0.108 56.175 56.287 -0.007 0.000 1.094 304 K CB -0.372 32.125 32.500 -0.004 0.000 0.841 304 K HN 0.760 nan 8.250 nan 0.000 0.523 305 I N 0.355 120.913 120.570 -0.020 0.000 2.826 305 I HA -0.097 4.064 4.170 -0.015 0.000 0.295 305 I C 1.234 177.343 176.117 -0.014 0.000 1.213 305 I CA 0.039 61.327 61.300 -0.020 0.000 1.436 305 I CB 0.299 38.282 38.000 -0.028 0.000 1.348 305 I HN -0.138 nan 8.210 nan 0.000 0.570 306 K N 4.679 125.073 120.400 -0.011 0.000 2.074 306 K HA -0.193 4.118 4.320 -0.015 0.000 0.209 306 K C 1.925 178.519 176.600 -0.009 0.000 1.048 306 K CA 1.753 58.035 56.287 -0.008 0.000 0.926 306 K CB -0.271 32.225 32.500 -0.007 0.000 0.713 306 K HN 0.564 nan 8.250 nan 0.000 0.444 307 R N 0.272 120.764 120.500 -0.013 0.000 2.226 307 R HA -0.123 4.208 4.340 -0.015 0.000 0.246 307 R C 2.072 178.363 176.300 -0.014 0.000 1.161 307 R CA 1.204 57.296 56.100 -0.014 0.000 0.997 307 R CB -0.172 30.117 30.300 -0.018 0.000 0.870 307 R HN 0.305 nan 8.270 nan 0.000 0.465 308 M N 0.009 119.601 119.600 -0.013 0.000 2.465 308 M HA 0.038 4.508 4.480 -0.015 0.000 0.249 308 M C 0.020 176.318 176.300 -0.004 0.000 1.130 308 M CA 0.357 55.651 55.300 -0.011 0.000 1.067 308 M CB 0.600 33.192 32.600 -0.013 0.000 1.394 308 M HN -0.004 nan 8.290 nan 0.000 0.483 309 E N 0.000 120.198 120.200 -0.003 0.000 2.725 309 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 309 E CA 0.000 56.401 56.400 0.001 0.000 0.976 309 E CB 0.000 29.700 29.700 0.000 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440