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 3mmr_1_A DATA FIRST_RESID 22 DATA SEQUENCE KNVSIIGSPL AAGQPLGGVQ LACDDLRKLG LHNVIDVLGW KYEDIGNIDN DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXCYYDNIRN IKEIGIFSKN DATA SEQUENCE LFDTMSNELR KKNFVLNIGG DHGVAFSSIL SSLQMYQNLR VIWIDAHGDI DATA SEQUENCE NIPETSPSGN YHGMTLAHTL GLFKKKVPYF EWSENLTYLK PENTAIIGIR DATA SEQUENCE DIDAYEKIIL KKCNINYYTI FDIEKNGIYN TICTALEKID PNSNCPIHIS DATA SEQUENCE LDIDSVDNVF APGTGTVAKG GLNYREINLL MKILAETKRV VSMDLVEYNP DATA SEQUENCE SLDEVDKKVH GDSLPILDNA TKTGKLCLEL IARVLGYDIV 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.422 176.600 -0.298 0.000 0.988 22 K CA 0.000 55.665 56.287 -1.037 0.000 0.838 22 K CB 0.000 31.793 32.500 -1.179 0.000 1.064 23 N N 0.783 119.535 118.700 0.087 0.000 2.354 23 N HA 0.363 5.101 4.740 -0.003 0.000 0.287 23 N C -1.446 174.358 175.510 0.489 0.000 1.016 23 N CA -0.609 52.609 53.050 0.279 0.000 0.871 23 N CB 2.908 41.474 38.487 0.131 0.000 1.299 23 N HN -0.019 nan 8.380 nan 0.000 0.482 24 V N 1.706 121.913 119.914 0.488 0.000 2.495 24 V HA 0.569 4.687 4.120 -0.003 0.000 0.298 24 V C -0.638 175.563 176.094 0.178 0.000 1.031 24 V CA -0.338 62.174 62.300 0.354 0.000 0.871 24 V CB 1.525 33.552 31.823 0.341 0.000 0.988 24 V HN 0.674 nan 8.190 nan 0.000 0.432 25 S N 7.554 123.289 115.700 0.058 0.000 2.475 25 S HA 0.614 5.082 4.470 -0.003 0.000 0.281 25 S C -0.276 174.301 174.600 -0.037 0.000 1.198 25 S CA -0.307 57.908 58.200 0.024 0.000 1.063 25 S CB 0.831 64.029 63.200 -0.002 0.000 0.972 25 S HN 0.652 nan 8.310 nan 0.000 0.486 26 I N 3.993 124.567 120.570 0.008 0.000 2.321 26 I HA 0.416 4.584 4.170 -0.003 0.000 0.291 26 I C -0.539 175.574 176.117 -0.005 0.000 0.998 26 I CA -0.264 61.027 61.300 -0.016 0.000 1.227 26 I CB 0.823 38.834 38.000 0.018 0.000 1.368 26 I HN 0.432 nan 8.210 nan 0.000 0.466 27 I N 5.484 126.041 120.570 -0.022 0.000 2.410 27 I HA 0.367 4.535 4.170 -0.003 0.000 0.286 27 I C 0.567 176.696 176.117 0.021 0.000 1.009 27 I CA -0.503 60.795 61.300 -0.003 0.000 1.111 27 I CB 1.835 39.827 38.000 -0.012 0.000 1.262 27 I HN 0.613 nan 8.210 nan 0.000 0.443 28 G N 3.432 112.254 108.800 0.036 0.000 2.333 28 G HA2 0.374 4.332 3.960 -0.003 0.000 0.290 28 G HA3 0.374 4.332 3.960 -0.003 0.000 0.290 28 G C -0.242 174.731 174.900 0.122 0.000 1.150 28 G CA -0.173 44.963 45.100 0.061 0.000 0.895 28 G HN 0.574 nan 8.290 nan 0.000 0.444 29 S N 3.877 119.682 115.700 0.175 0.000 2.150 29 S HA 0.312 4.780 4.470 -0.003 0.000 0.171 29 S C -2.228 172.518 174.600 0.243 0.000 1.620 29 S CA -0.836 57.589 58.200 0.374 0.000 1.190 29 S CB 1.704 65.139 63.200 0.392 0.000 1.102 29 S HN 0.450 nan 8.310 nan 0.000 0.464 30 P HA 0.097 nan 4.420 nan 0.000 0.269 30 P C -0.063 177.157 177.300 -0.133 0.000 1.601 30 P CA -0.304 62.816 63.100 0.033 0.000 0.831 30 P CB -0.351 31.387 31.700 0.064 0.000 1.688 31 L N 0.070 121.044 121.223 -0.414 0.000 2.410 31 L HA 0.353 4.692 4.340 -0.003 0.000 0.273 31 L C 0.880 177.591 176.870 -0.264 0.000 1.144 31 L CA 0.165 54.624 54.840 -0.635 0.000 0.863 31 L CB 0.180 41.594 42.059 -1.075 0.000 1.140 31 L HN 0.048 nan 8.230 nan 0.000 0.463 32 A N 4.253 126.957 122.820 -0.193 0.000 2.571 32 A HA 0.600 4.918 4.320 -0.003 0.000 0.274 32 A C 1.371 178.895 177.584 -0.100 0.000 1.196 32 A CA 0.371 52.339 52.037 -0.115 0.000 0.957 32 A CB -0.083 18.862 19.000 -0.091 0.000 1.150 32 A HN 0.888 nan 8.150 nan 0.000 0.539 33 A N -0.523 122.237 122.820 -0.099 0.000 2.178 33 A HA 0.377 4.695 4.320 -0.003 0.000 0.211 33 A C 1.937 179.510 177.584 -0.018 0.000 1.157 33 A CA 1.137 53.138 52.037 -0.061 0.000 0.780 33 A CB -0.524 18.442 19.000 -0.058 0.000 0.828 33 A HN 0.715 nan 8.150 nan 0.000 0.476 34 G N -0.622 108.191 108.800 0.021 0.000 2.598 34 G HA2 0.245 4.204 3.960 -0.003 0.000 0.215 34 G HA3 0.245 4.204 3.960 -0.003 0.000 0.215 34 G C 0.505 175.292 174.900 -0.188 0.000 1.131 34 G CA 1.028 46.195 45.100 0.112 0.000 0.785 34 G HN 0.710 nan 8.290 nan 0.000 0.539 35 Q N -2.229 117.386 119.800 -0.309 0.000 2.626 35 Q HA 0.516 4.854 4.340 -0.003 0.000 0.300 35 Q C -2.598 173.279 176.000 -0.205 0.000 0.988 35 Q CA -1.675 53.854 55.803 -0.457 0.000 0.761 35 Q CB 0.800 28.933 28.738 -1.008 0.000 1.494 35 Q HN -0.126 nan 8.270 nan 0.000 0.439 36 P HA -0.047 nan 4.420 nan 0.000 0.216 36 P C -0.202 177.057 177.300 -0.067 0.000 1.153 36 P CA 1.012 64.067 63.100 -0.075 0.000 0.848 36 P CB 0.270 31.944 31.700 -0.044 0.000 0.787 37 L N -0.961 120.220 121.223 -0.070 0.000 2.399 37 L HA 0.426 4.765 4.340 -0.003 0.000 0.266 37 L C 1.087 177.924 176.870 -0.056 0.000 1.114 37 L CA -0.746 54.064 54.840 -0.050 0.000 0.804 37 L CB 0.680 42.719 42.059 -0.032 0.000 1.146 37 L HN -0.012 nan 8.230 nan 0.000 0.451 38 G N -0.641 108.129 108.800 -0.049 0.000 2.437 38 G HA2 0.535 4.493 3.960 -0.003 0.000 0.319 38 G HA3 0.535 4.493 3.960 -0.003 0.000 0.319 38 G C 0.400 175.266 174.900 -0.058 0.000 1.158 38 G CA 0.387 45.455 45.100 -0.054 0.000 0.899 38 G HN 0.883 nan 8.290 nan 0.000 0.502 39 G N -1.339 107.417 108.800 -0.073 0.000 3.638 39 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.196 39 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.196 39 G C 1.557 176.379 174.900 -0.129 0.000 1.315 39 G CA 0.896 45.937 45.100 -0.099 0.000 0.944 39 G HN 1.784 nan 8.290 nan 0.000 0.434 40 V N 1.258 121.110 119.914 -0.104 0.000 2.594 40 V HA -0.073 4.046 4.120 -0.003 0.000 0.253 40 V C 2.601 178.641 176.094 -0.090 0.000 1.069 40 V CA 2.620 64.858 62.300 -0.104 0.000 1.082 40 V CB -0.562 31.231 31.823 -0.050 0.000 0.680 40 V HN 0.699 nan 8.190 nan 0.000 0.469 41 Q N 1.029 120.781 119.800 -0.079 0.000 2.291 41 Q HA -0.132 4.206 4.340 -0.003 0.000 0.206 41 Q C 1.914 177.880 176.000 -0.056 0.000 0.976 41 Q CA 2.033 57.800 55.803 -0.060 0.000 0.875 41 Q CB -0.591 28.115 28.738 -0.053 0.000 0.927 41 Q HN 0.688 nan 8.270 nan 0.000 0.450 42 L N 0.227 121.397 121.223 -0.089 0.000 2.567 42 L HA 0.203 4.541 4.340 -0.003 0.000 0.225 42 L C 2.492 179.295 176.870 -0.112 0.000 1.119 42 L CA 0.323 55.107 54.840 -0.093 0.000 0.871 42 L CB -0.332 41.660 42.059 -0.111 0.000 1.036 42 L HN 0.164 nan 8.230 nan 0.000 0.459 43 A N 0.824 123.562 122.820 -0.137 0.000 1.883 43 A HA -0.289 4.029 4.320 -0.003 0.000 0.217 43 A C 2.557 180.161 177.584 0.033 0.000 1.186 43 A CA 2.083 54.055 52.037 -0.108 0.000 0.624 43 A CB -1.154 17.821 19.000 -0.041 0.000 0.822 43 A HN 0.664 nan 8.150 nan 0.000 0.444 44 C N -0.980 118.332 119.300 0.019 0.000 2.429 44 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 44 C C 2.041 177.030 174.990 -0.002 0.000 1.262 44 C CA 1.143 60.175 59.018 0.022 0.000 1.733 44 C CB -1.300 26.455 27.740 0.025 0.000 2.010 44 C HN 0.568 nan 8.230 nan 0.000 0.483 45 D N 0.979 121.372 120.400 -0.012 0.000 2.183 45 D HA -0.080 4.559 4.640 -0.003 0.000 0.203 45 D C 1.678 177.962 176.300 -0.026 0.000 0.969 45 D CA 1.852 55.835 54.000 -0.028 0.000 0.842 45 D CB -0.626 40.160 40.800 -0.023 0.000 0.957 45 D HN 0.653 nan 8.370 nan 0.000 0.484 46 D N 0.248 120.647 120.400 -0.002 0.000 2.117 46 D HA -0.077 4.561 4.640 -0.003 0.000 0.197 46 D C 2.212 178.542 176.300 0.050 0.000 0.987 46 D CA 0.627 54.646 54.000 0.030 0.000 0.829 46 D CB -0.004 40.828 40.800 0.052 0.000 0.961 46 D HN 0.078 nan 8.370 nan 0.000 0.460 47 L N -0.126 121.138 121.223 0.068 0.000 2.093 47 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 47 L C 2.669 179.489 176.870 -0.084 0.000 1.085 47 L CA 0.898 55.746 54.840 0.012 0.000 0.755 47 L CB -0.349 41.719 42.059 0.015 0.000 0.904 47 L HN 0.065 nan 8.230 nan 0.000 0.435 48 R N 0.215 120.641 120.500 -0.124 0.000 2.073 48 R HA -0.208 4.130 4.340 -0.003 0.000 0.234 48 R C 2.334 178.520 176.300 -0.191 0.000 1.134 48 R CA 1.467 57.418 56.100 -0.248 0.000 0.952 48 R CB -0.335 29.806 30.300 -0.265 0.000 0.850 48 R HN 0.251 nan 8.270 nan 0.000 0.433 49 K N 0.704 121.039 120.400 -0.108 0.000 2.113 49 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 49 K C 1.711 178.275 176.600 -0.060 0.000 1.047 49 K CA 1.243 57.487 56.287 -0.071 0.000 0.928 49 K CB 0.022 32.500 32.500 -0.037 0.000 0.716 49 K HN 0.007 nan 8.250 nan 0.000 0.446 50 L N -0.456 120.735 121.223 -0.053 0.000 2.376 50 L HA 0.057 4.396 4.340 -0.003 0.000 0.219 50 L C 1.317 178.148 176.870 -0.065 0.000 1.133 50 L CA 1.706 56.520 54.840 -0.043 0.000 0.816 50 L CB 0.240 42.282 42.059 -0.027 0.000 0.933 50 L HN 0.557 nan 8.230 nan 0.000 0.449 51 G N -2.131 106.611 108.800 -0.096 0.000 2.161 51 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.140 51 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.140 51 G C 0.749 175.581 174.900 -0.114 0.000 1.040 51 G CA 0.159 45.203 45.100 -0.094 0.000 0.735 51 G HN 0.164 nan 8.290 nan 0.000 0.496 52 L N 0.600 121.724 121.223 -0.165 0.000 1.997 52 L HA -0.061 4.277 4.340 -0.003 0.000 0.216 52 L C 2.416 179.219 176.870 -0.111 0.000 1.074 52 L CA 3.243 57.987 54.840 -0.160 0.000 0.763 52 L CB -0.808 41.133 42.059 -0.198 0.000 0.890 52 L HN 0.563 nan 8.230 nan 0.000 0.434 53 H N -1.202 117.714 119.070 -0.256 0.000 2.321 53 H HA -0.114 4.440 4.556 -0.003 0.000 0.300 53 H C 1.931 177.218 175.328 -0.068 0.000 1.087 53 H CA 0.957 56.796 56.048 -0.348 0.000 1.319 53 H CB -0.017 29.539 29.762 -0.343 0.000 1.379 53 H HN 0.426 nan 8.280 nan 0.000 0.501 54 N N 0.576 119.328 118.700 0.087 0.000 2.149 54 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 54 N C 2.058 177.586 175.510 0.029 0.000 1.019 54 N CA 0.863 53.952 53.050 0.066 0.000 0.857 54 N CB -0.460 38.041 38.487 0.023 0.000 0.997 54 N HN 0.138 nan 8.380 nan 0.000 0.426 55 V N 1.767 121.667 119.914 -0.023 0.000 2.307 55 V HA -0.156 3.962 4.120 -0.003 0.000 0.245 55 V C 2.290 178.367 176.094 -0.030 0.000 1.045 55 V CA 1.153 63.411 62.300 -0.072 0.000 1.024 55 V CB -0.413 31.333 31.823 -0.127 0.000 0.651 55 V HN 0.216 nan 8.190 nan 0.000 0.449 56 I N 0.432 121.008 120.570 0.010 0.000 2.226 56 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 56 I C 2.354 178.592 176.117 0.202 0.000 1.100 56 I CA 2.235 63.585 61.300 0.084 0.000 1.374 56 I CB -0.494 37.582 38.000 0.128 0.000 1.057 56 I HN 0.398 nan 8.210 nan 0.000 0.413 57 D N 0.608 121.137 120.400 0.214 0.000 2.104 57 D HA -0.199 4.439 4.640 -0.003 0.000 0.194 57 D C 2.179 178.563 176.300 0.141 0.000 0.994 57 D CA 1.172 55.291 54.000 0.198 0.000 0.830 57 D CB 0.024 40.934 40.800 0.183 0.000 0.959 57 D HN 0.059 nan 8.370 nan 0.000 0.452 58 V N 0.164 120.135 119.914 0.096 0.000 2.759 58 V HA -0.097 4.021 4.120 -0.003 0.000 0.256 58 V C 1.851 178.006 176.094 0.101 0.000 1.080 58 V CA 1.093 63.436 62.300 0.072 0.000 1.101 58 V CB -0.297 31.541 31.823 0.026 0.000 0.698 58 V HN 0.326 nan 8.190 nan 0.000 0.477 59 L N 0.244 121.550 121.223 0.138 0.000 2.599 59 L HA 0.312 4.651 4.340 -0.003 0.000 0.230 59 L C 1.659 178.720 176.870 0.318 0.000 1.141 59 L CA 0.796 55.767 54.840 0.219 0.000 0.877 59 L CB -0.567 41.611 42.059 0.198 0.000 1.009 59 L HN 0.507 nan 8.230 nan 0.000 0.447 60 G N -1.024 107.920 108.800 0.241 0.000 2.147 60 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 60 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 60 G C -0.364 174.622 174.900 0.142 0.000 1.005 60 G CA -0.337 44.854 45.100 0.153 0.000 0.713 60 G HN 0.249 nan 8.290 nan 0.000 0.515 61 W N 0.180 121.511 121.300 0.053 0.000 2.436 61 W HA 0.728 5.386 4.660 -0.003 0.000 0.347 61 W C 0.682 177.239 176.519 0.064 0.000 1.136 61 W CA -0.821 56.563 57.345 0.065 0.000 1.286 61 W CB 0.961 30.480 29.460 0.098 0.000 1.253 61 W HN -0.008 nan 8.180 nan 0.000 0.617 62 K N 1.488 122.042 120.400 0.257 0.000 2.156 62 K HA 0.469 4.787 4.320 -0.003 0.000 0.254 62 K C -1.229 175.484 176.600 0.187 0.000 0.950 62 K CA -0.948 55.399 56.287 0.100 0.000 0.849 62 K CB 1.662 34.153 32.500 -0.016 0.000 1.100 62 K HN 0.409 nan 8.250 nan 0.000 0.434 63 Y N -1.421 118.921 120.300 0.069 0.000 2.536 63 Y HA 0.522 5.070 4.550 -0.003 0.000 0.347 63 Y C -0.981 174.906 175.900 -0.022 0.000 1.000 63 Y CA -1.234 56.888 58.100 0.037 0.000 1.051 63 Y CB 1.386 39.836 38.460 -0.016 0.000 1.259 63 Y HN 0.448 nan 8.280 nan 0.000 0.468 64 E N 1.948 122.265 120.200 0.195 0.000 2.182 64 E HA 0.145 4.493 4.350 -0.003 0.000 0.258 64 E C -1.702 175.000 176.600 0.170 0.000 0.879 64 E CA -0.837 55.635 56.400 0.121 0.000 0.754 64 E CB 1.508 31.237 29.700 0.049 0.000 1.162 64 E HN 0.529 nan 8.360 nan 0.000 0.419 65 D N 3.587 124.109 120.400 0.202 0.000 2.347 65 D HA 0.115 4.754 4.640 -0.003 0.000 0.235 65 D C 0.448 176.802 176.300 0.091 0.000 1.149 65 D CA -0.335 53.751 54.000 0.143 0.000 0.850 65 D CB 0.945 41.852 40.800 0.179 0.000 1.061 65 D HN 0.343 nan 8.370 nan 0.000 0.487 66 I N 2.922 123.526 120.570 0.057 0.000 3.111 66 I HA 0.124 4.293 4.170 -0.003 0.000 0.272 66 I C 1.645 177.777 176.117 0.025 0.000 1.268 66 I CA 0.859 62.175 61.300 0.028 0.000 1.467 66 I CB -0.679 37.323 38.000 0.004 0.000 1.087 66 I HN 0.750 nan 8.210 nan 0.000 0.467 67 G N 0.495 109.320 108.800 0.041 0.000 2.499 67 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.232 67 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.232 67 G C -0.267 174.648 174.900 0.026 0.000 1.251 67 G CA -0.517 44.604 45.100 0.035 0.000 0.917 67 G HN 0.188 nan 8.290 nan 0.000 0.580 68 N N 0.483 119.196 118.700 0.022 0.000 2.321 68 N HA 0.544 5.283 4.740 -0.003 0.000 0.299 68 N C 0.337 175.853 175.510 0.009 0.000 1.048 68 N CA -0.737 52.334 53.050 0.035 0.000 0.836 68 N CB 1.334 39.853 38.487 0.052 0.000 1.269 68 N HN 0.534 nan 8.380 nan 0.000 0.486 69 I N 1.714 122.281 120.570 -0.005 0.000 2.752 69 I HA -0.078 4.090 4.170 -0.003 0.000 0.289 69 I C 1.067 177.154 176.117 -0.051 0.000 1.197 69 I CA 0.177 61.390 61.300 -0.144 0.000 1.432 69 I CB -0.293 37.428 38.000 -0.463 0.000 1.359 69 I HN 0.558 nan 8.210 nan 0.000 0.571 70 D N 7.232 127.578 120.400 -0.090 0.000 2.340 70 D HA 0.378 5.016 4.640 -0.003 0.000 0.251 70 D C -0.454 175.862 176.300 0.026 0.000 1.080 70 D CA -0.296 53.700 54.000 -0.006 0.000 0.971 70 D CB 2.498 43.285 40.800 -0.022 0.000 1.137 70 D HN 0.660 nan 8.370 nan 0.000 0.475 155 Y N 0.205 120.417 120.300 -0.148 0.000 2.429 155 Y HA 0.624 5.172 4.550 -0.003 0.000 0.342 155 Y C 0.028 175.841 175.900 -0.144 0.000 1.004 155 Y CA -0.574 57.448 58.100 -0.129 0.000 1.075 155 Y CB 0.484 38.918 38.460 -0.043 0.000 1.214 155 Y HN 0.117 nan 8.280 nan 0.000 0.455 156 Y N 2.305 122.651 120.300 0.077 0.000 2.511 156 Y HA 0.031 4.580 4.550 -0.002 0.000 0.332 156 Y C 0.960 176.896 175.900 0.060 0.000 1.177 156 Y CA -0.030 58.076 58.100 0.010 0.000 1.422 156 Y CB 0.492 38.910 38.460 -0.069 0.000 1.271 156 Y HN 0.597 nan 8.280 nan 0.000 0.550 157 D N -0.954 119.566 120.400 0.201 0.000 2.500 157 D HA -0.012 4.626 4.640 -0.003 0.000 0.217 157 D C 0.013 176.364 176.300 0.085 0.000 1.159 157 D CA 0.002 54.076 54.000 0.123 0.000 0.828 157 D CB -0.377 40.470 40.800 0.078 0.000 1.039 157 D HN 0.497 nan 8.370 nan 0.000 0.512 158 N N 1.042 119.786 118.700 0.074 0.000 2.328 158 N HA 0.158 4.896 4.740 -0.003 0.000 0.247 158 N C -0.444 175.054 175.510 -0.021 0.000 1.165 158 N CA -0.394 52.663 53.050 0.013 0.000 0.873 158 N CB 0.046 38.524 38.487 -0.014 0.000 1.125 158 N HN 0.206 nan 8.380 nan 0.000 0.513 159 I N 0.922 121.498 120.570 0.009 0.000 2.330 159 I HA 0.297 4.465 4.170 -0.003 0.000 0.289 159 I C 0.226 176.371 176.117 0.047 0.000 1.001 159 I CA -0.870 60.441 61.300 0.017 0.000 1.193 159 I CB 1.239 39.255 38.000 0.027 0.000 1.345 159 I HN -0.221 nan 8.210 nan 0.000 0.461 160 R N 5.629 126.156 120.500 0.044 0.000 2.570 160 R HA 0.104 4.443 4.340 -0.003 0.000 0.277 160 R C 0.404 176.726 176.300 0.037 0.000 1.039 160 R CA -0.114 56.008 56.100 0.035 0.000 1.065 160 R CB 0.056 30.369 30.300 0.023 0.000 0.964 160 R HN 0.626 nan 8.270 nan 0.000 0.428 161 N N 1.003 119.714 118.700 0.019 0.000 2.708 161 N HA -0.237 4.501 4.740 -0.003 0.000 0.251 161 N C 0.602 176.112 175.510 0.001 0.000 1.123 161 N CA 0.846 53.896 53.050 -0.000 0.000 0.739 161 N CB -0.890 37.591 38.487 -0.010 0.000 1.113 161 N HN 0.562 nan 8.380 nan 0.000 0.561 162 I N 1.116 121.706 120.570 0.035 0.000 2.454 162 I HA -0.167 4.001 4.170 -0.003 0.000 0.254 162 I C 2.220 178.376 176.117 0.065 0.000 1.156 162 I CA 1.686 63.032 61.300 0.076 0.000 1.433 162 I CB -0.116 37.972 38.000 0.146 0.000 1.082 162 I HN 0.249 nan 8.210 nan 0.000 0.432 163 K N 0.429 120.782 120.400 -0.078 0.000 2.001 163 K HA -0.264 4.054 4.320 -0.003 0.000 0.208 163 K C 2.209 178.601 176.600 -0.347 0.000 1.048 163 K CA 1.863 57.853 56.287 -0.494 0.000 0.932 163 K CB -0.348 31.735 32.500 -0.696 0.000 0.715 163 K HN 0.466 nan 8.250 nan 0.000 0.437 164 E N 0.606 120.695 120.200 -0.184 0.000 2.085 164 E HA -0.211 4.138 4.350 -0.003 0.000 0.194 164 E C 1.984 178.576 176.600 -0.015 0.000 0.994 164 E CA 1.478 57.824 56.400 -0.091 0.000 0.801 164 E CB -0.105 29.560 29.700 -0.060 0.000 0.743 164 E HN 0.417 nan 8.360 nan 0.000 0.453 165 I N 0.582 121.148 120.570 -0.007 0.000 2.202 165 I HA -0.157 4.012 4.170 -0.003 0.000 0.242 165 I C 2.593 178.743 176.117 0.055 0.000 1.091 165 I CA 1.153 62.484 61.300 0.051 0.000 1.368 165 I CB -0.571 37.424 38.000 -0.008 0.000 1.058 165 I HN 0.257 nan 8.210 nan 0.000 0.410 166 G N 1.158 109.927 108.800 -0.052 0.000 2.418 166 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 166 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 166 G C 1.702 176.512 174.900 -0.151 0.000 1.158 166 G CA 0.627 45.449 45.100 -0.464 0.000 0.771 166 G HN 0.308 nan 8.290 nan 0.000 0.545 167 I N -0.523 120.013 120.570 -0.057 0.000 2.252 167 I HA -0.057 4.111 4.170 -0.003 0.000 0.245 167 I C 2.400 178.476 176.117 -0.069 0.000 1.102 167 I CA 0.776 62.037 61.300 -0.065 0.000 1.385 167 I CB -0.239 37.719 38.000 -0.071 0.000 1.064 167 I HN 0.192 nan 8.210 nan 0.000 0.414 168 F N 1.409 121.293 119.950 -0.111 0.000 2.134 168 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 168 F C 2.639 178.401 175.800 -0.063 0.000 1.097 168 F CA 1.726 59.686 58.000 -0.066 0.000 1.264 168 F CB -0.089 38.906 39.000 -0.008 0.000 1.001 168 F HN -0.087 nan 8.300 nan 0.000 0.479 169 S N 0.074 115.910 115.700 0.226 0.000 2.383 169 S HA -0.206 4.262 4.470 -0.003 0.000 0.227 169 S C 1.851 176.315 174.600 -0.226 0.000 1.026 169 S CA 1.374 59.728 58.200 0.258 0.000 0.981 169 S CB -0.324 63.188 63.200 0.521 0.000 0.818 169 S HN 0.256 nan 8.310 nan 0.000 0.472 170 K N 2.599 122.541 120.400 -0.764 0.000 2.026 170 K HA -0.049 4.269 4.320 -0.003 0.000 0.208 170 K C 1.622 177.835 176.600 -0.644 0.000 1.048 170 K CA 1.563 56.987 56.287 -1.439 0.000 0.929 170 K CB -0.563 31.069 32.500 -1.447 0.000 0.713 170 K HN 0.168 nan 8.250 nan 0.000 0.439 171 N N 0.594 119.018 118.700 -0.461 0.000 2.069 171 N HA -0.167 4.571 4.740 -0.003 0.000 0.191 171 N C 1.636 176.955 175.510 -0.319 0.000 1.031 171 N CA 1.409 54.241 53.050 -0.363 0.000 0.852 171 N CB -0.464 37.787 38.487 -0.394 0.000 1.018 171 N HN 0.201 nan 8.380 nan 0.000 0.423 172 L N 0.361 121.378 121.223 -0.345 0.000 2.046 172 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 172 L C 2.070 178.905 176.870 -0.058 0.000 1.077 172 L CA 1.267 55.997 54.840 -0.183 0.000 0.747 172 L CB -0.940 41.097 42.059 -0.036 0.000 0.896 172 L HN 0.040 nan 8.230 nan 0.000 0.432 173 F N 0.611 120.463 119.950 -0.164 0.000 2.069 173 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 173 F C 2.165 177.899 175.800 -0.109 0.000 1.113 173 F CA 2.156 60.102 58.000 -0.089 0.000 1.214 173 F CB -0.378 38.561 39.000 -0.102 0.000 0.978 173 F HN 0.203 nan 8.300 nan 0.000 0.474 174 D N -0.460 119.915 120.400 -0.042 0.000 2.097 174 D HA -0.155 4.484 4.640 -0.003 0.000 0.195 174 D C 2.320 178.525 176.300 -0.157 0.000 0.989 174 D CA 2.066 56.009 54.000 -0.094 0.000 0.827 174 D CB -0.820 39.935 40.800 -0.075 0.000 0.966 174 D HN 0.295 nan 8.370 nan 0.000 0.456 175 T N 0.705 115.168 114.554 -0.151 0.000 2.777 175 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 175 T C 1.974 176.595 174.700 -0.132 0.000 1.040 175 T CA 1.017 63.039 62.100 -0.130 0.000 1.141 175 T CB -0.154 68.638 68.868 -0.126 0.000 0.868 175 T HN 0.114 nan 8.240 nan 0.000 0.444 176 M N 0.792 120.297 119.600 -0.157 0.000 2.254 176 M HA -0.038 4.441 4.480 -0.003 0.000 0.265 176 M C 2.289 178.473 176.300 -0.193 0.000 1.066 176 M CA 1.068 56.282 55.300 -0.143 0.000 1.123 176 M CB -0.122 32.409 32.600 -0.116 0.000 1.388 176 M HN 0.055 nan 8.290 nan 0.000 0.425 177 S N 0.890 116.397 115.700 -0.320 0.000 2.370 177 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 177 S C 1.594 176.087 174.600 -0.178 0.000 1.033 177 S CA 1.913 59.917 58.200 -0.327 0.000 1.011 177 S CB -0.674 62.254 63.200 -0.453 0.000 0.852 177 S HN 0.639 nan 8.310 nan 0.000 0.457 178 N N 0.922 119.537 118.700 -0.142 0.000 2.166 178 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 178 N C 1.612 177.084 175.510 -0.064 0.000 1.019 178 N CA 1.157 54.154 53.050 -0.089 0.000 0.856 178 N CB -0.043 38.399 38.487 -0.075 0.000 0.993 178 N HN 0.192 nan 8.380 nan 0.000 0.426 179 E N 0.250 120.413 120.200 -0.063 0.000 2.107 179 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 179 E C 2.086 178.680 176.600 -0.011 0.000 0.982 179 E CA 0.458 56.839 56.400 -0.032 0.000 0.809 179 E CB -0.308 29.371 29.700 -0.035 0.000 0.756 179 E HN 0.469 nan 8.360 nan 0.000 0.459 180 L N 0.425 121.634 121.223 -0.023 0.000 2.083 180 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 180 L C 2.538 179.406 176.870 -0.003 0.000 1.083 180 L CA 1.087 55.939 54.840 0.020 0.000 0.752 180 L CB -0.280 41.776 42.059 -0.004 0.000 0.899 180 L HN 0.012 nan 8.230 nan 0.000 0.433 181 R N 0.196 120.669 120.500 -0.045 0.000 2.193 181 R HA -0.136 4.202 4.340 -0.003 0.000 0.229 181 R C 1.921 178.211 176.300 -0.016 0.000 1.110 181 R CA 0.873 56.943 56.100 -0.050 0.000 0.988 181 R CB -0.126 30.139 30.300 -0.058 0.000 0.871 181 R HN 0.382 nan 8.270 nan 0.000 0.458 182 K N 0.536 120.938 120.400 0.004 0.000 2.486 182 K HA -0.007 4.311 4.320 -0.003 0.000 0.194 182 K C 0.270 176.899 176.600 0.048 0.000 1.033 182 K CA 0.357 56.656 56.287 0.020 0.000 1.004 182 K CB 0.177 32.691 32.500 0.023 0.000 0.798 182 K HN 0.037 nan 8.250 nan 0.000 0.495 183 K N 0.501 120.945 120.400 0.072 0.000 3.160 183 K HA -0.148 4.170 4.320 -0.003 0.000 0.280 183 K C -0.698 175.994 176.600 0.155 0.000 1.154 183 K CA 0.304 56.669 56.287 0.128 0.000 0.822 183 K CB -1.495 31.064 32.500 0.100 0.000 1.239 183 K HN 0.230 nan 8.250 nan 0.000 0.489 184 N N 0.674 119.462 118.700 0.146 0.000 2.503 184 N HA 0.143 4.882 4.740 -0.003 0.000 0.267 184 N C -0.202 175.467 175.510 0.266 0.000 1.214 184 N CA -0.335 52.830 53.050 0.191 0.000 0.959 184 N CB 0.230 38.798 38.487 0.135 0.000 1.142 184 N HN 0.111 nan 8.380 nan 0.000 0.455 185 F N 1.604 121.679 119.950 0.209 0.000 2.538 185 F HA 0.213 4.738 4.527 -0.003 0.000 0.371 185 F C -0.384 175.484 175.800 0.113 0.000 1.087 185 F CA -0.555 57.549 58.000 0.172 0.000 1.250 185 F CB 0.312 39.452 39.000 0.234 0.000 1.110 185 F HN 0.070 nan 8.300 nan 0.000 0.570 186 V N 8.388 127.982 119.914 -0.532 0.000 2.347 186 V HA 0.286 4.404 4.120 -0.003 0.000 0.280 186 V C -0.632 175.004 176.094 -0.763 0.000 1.021 186 V CA -0.830 61.182 62.300 -0.479 0.000 0.847 186 V CB 1.152 32.880 31.823 -0.158 0.000 0.990 186 V HN 0.697 nan 8.190 nan 0.000 0.444 187 L N 5.399 126.247 121.223 -0.623 0.000 2.276 187 L HA 0.575 4.913 4.340 -0.003 0.000 0.286 187 L C -0.218 176.537 176.870 -0.193 0.000 1.024 187 L CA 0.003 54.573 54.840 -0.449 0.000 0.826 187 L CB 1.056 42.906 42.059 -0.350 0.000 1.211 187 L HN 0.659 nan 8.230 nan 0.000 0.422 188 N N 5.537 124.165 118.700 -0.120 0.000 2.485 188 N HA 0.381 5.119 4.740 -0.003 0.000 0.243 188 N C -1.167 174.337 175.510 -0.010 0.000 0.987 188 N CA -0.216 52.819 53.050 -0.024 0.000 0.940 188 N CB 0.507 39.020 38.487 0.044 0.000 1.122 188 N HN 0.598 nan 8.380 nan 0.000 0.509 189 I N 2.637 123.210 120.570 0.004 0.000 2.307 189 I HA 0.360 4.528 4.170 -0.003 0.000 0.289 189 I C 1.338 177.482 176.117 0.045 0.000 1.021 189 I CA -0.811 60.496 61.300 0.011 0.000 1.224 189 I CB 1.180 39.183 38.000 0.005 0.000 1.376 189 I HN 0.488 nan 8.210 nan 0.000 0.470 190 G N 3.858 112.679 108.800 0.036 0.000 2.588 190 G HA2 0.571 4.529 3.960 -0.003 0.000 0.278 190 G HA3 0.571 4.529 3.960 -0.003 0.000 0.278 190 G C 0.175 175.093 174.900 0.030 0.000 1.307 190 G CA 0.181 45.307 45.100 0.043 0.000 1.016 190 G HN 0.998 nan 8.290 nan 0.000 0.503 191 G N -0.695 108.107 108.800 0.003 0.000 2.733 191 G HA2 0.232 4.190 3.960 -0.003 0.000 0.686 191 G HA3 0.232 4.190 3.960 -0.003 0.000 0.686 191 G C -0.261 174.648 174.900 0.015 0.000 1.373 191 G CA 0.302 45.394 45.100 -0.013 0.000 0.838 191 G HN 1.275 nan 8.290 nan 0.000 0.588 192 D N -1.221 119.198 120.400 0.032 0.000 2.414 192 D HA 0.345 4.983 4.640 -0.003 0.000 0.251 192 D C 1.201 177.621 176.300 0.199 0.000 1.252 192 D CA -0.014 54.060 54.000 0.123 0.000 0.999 192 D CB 0.332 41.213 40.800 0.136 0.000 1.093 192 D HN 0.632 nan 8.370 nan 0.000 0.515 193 H N -1.609 117.588 119.070 0.211 0.000 2.559 193 H HA 0.081 4.635 4.556 -0.003 0.000 0.273 193 H C 2.069 177.561 175.328 0.274 0.000 1.000 193 H CA 0.479 56.638 56.048 0.184 0.000 1.195 193 H CB -0.022 29.844 29.762 0.174 0.000 1.368 193 H HN 0.580 nan 8.280 nan 0.000 0.592 194 G N 0.301 109.379 108.800 0.464 0.000 2.485 194 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.221 194 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.221 194 G C 1.712 176.962 174.900 0.583 0.000 1.115 194 G CA 1.186 46.629 45.100 0.573 0.000 0.751 194 G HN 0.444 nan 8.290 nan 0.000 0.567 195 V N -1.747 118.423 119.914 0.427 0.000 3.241 195 V HA 0.323 4.441 4.120 -0.003 0.000 0.269 195 V C 2.553 178.917 176.094 0.450 0.000 1.151 195 V CA 1.480 64.040 62.300 0.433 0.000 1.158 195 V CB -0.524 31.492 31.823 0.322 0.000 0.764 195 V HN 0.347 nan 8.190 nan 0.000 0.508 196 A N -0.185 122.927 122.820 0.486 0.000 2.067 196 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 196 A C 1.858 179.707 177.584 0.441 0.000 1.156 196 A CA 1.109 53.411 52.037 0.442 0.000 0.683 196 A CB -0.659 18.620 19.000 0.465 0.000 0.808 196 A HN 0.642 nan 8.150 nan 0.000 0.455 197 F N 1.247 121.436 119.950 0.398 0.000 2.046 197 F HA -0.205 4.320 4.527 -0.003 0.000 0.297 197 F C 2.514 178.512 175.800 0.329 0.000 1.123 197 F CA 2.315 60.511 58.000 0.327 0.000 1.199 197 F CB -0.336 38.906 39.000 0.403 0.000 0.972 197 F HN 0.190 nan 8.300 nan 0.000 0.474 198 S N -0.785 115.290 115.700 0.625 0.000 2.402 198 S HA -0.178 4.290 4.470 -0.003 0.000 0.229 198 S C 2.192 176.972 174.600 0.300 0.000 1.021 198 S CA 1.080 59.613 58.200 0.555 0.000 0.974 198 S CB -0.502 63.079 63.200 0.634 0.000 0.800 198 S HN 0.517 nan 8.310 nan 0.000 0.484 199 S N 1.369 117.209 115.700 0.234 0.000 2.348 199 S HA -0.018 4.450 4.470 -0.003 0.000 0.221 199 S C 1.781 176.348 174.600 -0.055 0.000 1.033 199 S CA 1.078 59.350 58.200 0.120 0.000 1.010 199 S CB -0.383 62.937 63.200 0.200 0.000 0.891 199 S HN 0.461 nan 8.310 nan 0.000 0.442 200 I N 1.216 121.698 120.570 -0.146 0.000 2.252 200 I HA -0.131 4.038 4.170 -0.003 0.000 0.245 200 I C 2.149 178.170 176.117 -0.159 0.000 1.102 200 I CA 0.937 62.046 61.300 -0.318 0.000 1.385 200 I CB -0.257 37.630 38.000 -0.188 0.000 1.064 200 I HN 0.312 nan 8.210 nan 0.000 0.414 201 L N 0.253 121.395 121.223 -0.136 0.000 2.109 201 L HA -0.155 4.184 4.340 -0.003 0.000 0.207 201 L C 2.848 179.799 176.870 0.135 0.000 1.086 201 L CA 1.584 56.366 54.840 -0.096 0.000 0.760 201 L CB -0.693 41.164 42.059 -0.337 0.000 0.910 201 L HN 0.381 nan 8.230 nan 0.000 0.437 202 S N -1.315 114.466 115.700 0.135 0.000 2.356 202 S HA -0.218 4.250 4.470 -0.003 0.000 0.223 202 S C 2.195 176.742 174.600 -0.089 0.000 1.032 202 S CA 1.447 59.529 58.200 -0.197 0.000 1.005 202 S CB -0.534 62.319 63.200 -0.578 0.000 0.867 202 S HN 0.342 nan 8.310 nan 0.000 0.449 203 S N 1.173 116.862 115.700 -0.018 0.000 2.368 203 S HA -0.033 4.436 4.470 -0.003 0.000 0.225 203 S C 1.808 176.503 174.600 0.158 0.000 1.030 203 S CA 1.149 59.419 58.200 0.116 0.000 0.999 203 S CB -0.683 62.592 63.200 0.126 0.000 0.844 203 S HN 0.455 nan 8.310 nan 0.000 0.459 204 L N 1.884 123.147 121.223 0.067 0.000 2.093 204 L HA -0.016 4.323 4.340 -0.003 0.000 0.208 204 L C 2.404 179.303 176.870 0.050 0.000 1.085 204 L CA 1.726 56.607 54.840 0.068 0.000 0.755 204 L CB -0.756 41.308 42.059 0.009 0.000 0.904 204 L HN 0.270 nan 8.230 nan 0.000 0.435 205 Q N -1.028 118.793 119.800 0.034 0.000 2.170 205 Q HA -0.230 4.108 4.340 -0.003 0.000 0.203 205 Q C 2.216 178.196 176.000 -0.034 0.000 0.976 205 Q CA 2.178 57.996 55.803 0.025 0.000 0.858 205 Q CB -0.567 28.224 28.738 0.089 0.000 0.907 205 Q HN 0.651 nan 8.270 nan 0.000 0.433 206 M N -0.974 118.568 119.600 -0.096 0.000 2.248 206 M HA -0.058 4.420 4.480 -0.003 0.000 0.265 206 M C -0.240 175.842 176.300 -0.363 0.000 1.079 206 M CA 1.058 56.192 55.300 -0.276 0.000 1.150 206 M CB 0.468 32.802 32.600 -0.443 0.000 1.366 206 M HN -0.049 nan 8.290 nan 0.000 0.433 207 Y N 1.239 121.551 120.300 0.020 0.000 2.854 207 Y HA 0.307 4.855 4.550 -0.003 0.000 0.330 207 Y C 0.674 176.592 175.900 0.029 0.000 1.037 207 Y CA -0.736 57.382 58.100 0.031 0.000 1.263 207 Y CB 0.422 38.910 38.460 0.047 0.000 1.120 207 Y HN 0.237 nan 8.280 nan 0.000 0.532 208 Q N 0.800 120.676 119.800 0.126 0.000 2.224 208 Q HA -0.136 4.202 4.340 -0.003 0.000 0.203 208 Q C 1.208 177.265 176.000 0.094 0.000 0.970 208 Q CA 1.189 57.044 55.803 0.086 0.000 0.865 208 Q CB -0.007 28.762 28.738 0.053 0.000 0.922 208 Q HN 0.583 nan 8.270 nan 0.000 0.445 209 N N 0.314 119.083 118.700 0.114 0.000 2.346 209 N HA 0.015 4.753 4.740 -0.003 0.000 0.225 209 N C -0.349 175.220 175.510 0.099 0.000 1.144 209 N CA -0.206 52.900 53.050 0.094 0.000 0.837 209 N CB -0.157 38.379 38.487 0.082 0.000 1.069 209 N HN 0.135 nan 8.380 nan 0.000 0.487 210 L N 1.533 122.830 121.223 0.123 0.000 2.559 210 L HA 0.048 4.386 4.340 -0.003 0.000 0.282 210 L C -0.018 176.906 176.870 0.090 0.000 1.232 210 L CA 0.550 55.455 54.840 0.107 0.000 0.885 210 L CB 0.333 42.471 42.059 0.131 0.000 1.131 210 L HN 0.102 nan 8.230 nan 0.000 0.498 211 R N 4.446 124.995 120.500 0.083 0.000 2.445 211 R HA 0.555 4.893 4.340 -0.003 0.000 0.308 211 R C -1.245 175.135 176.300 0.133 0.000 0.961 211 R CA -0.780 55.376 56.100 0.093 0.000 0.862 211 R CB 1.551 31.892 30.300 0.069 0.000 1.144 211 R HN 0.453 nan 8.270 nan 0.000 0.447 212 V N 4.816 124.828 119.914 0.163 0.000 2.398 212 V HA 0.390 4.508 4.120 -0.003 0.000 0.286 212 V C 0.164 176.400 176.094 0.237 0.000 1.026 212 V CA -0.729 61.716 62.300 0.241 0.000 0.868 212 V CB 1.862 33.857 31.823 0.286 0.000 0.982 212 V HN 0.489 nan 8.190 nan 0.000 0.443 213 I N 4.524 125.228 120.570 0.222 0.000 2.328 213 I HA 0.254 4.422 4.170 -0.003 0.000 0.287 213 I C -0.437 175.839 176.117 0.264 0.000 1.012 213 I CA -0.400 61.020 61.300 0.199 0.000 1.195 213 I CB 1.215 39.272 38.000 0.094 0.000 1.350 213 I HN 0.731 nan 8.210 nan 0.000 0.464 214 W N 8.899 130.275 121.300 0.127 0.000 2.291 214 W HA 0.493 5.151 4.660 -0.002 0.000 0.312 214 W C -1.207 175.389 176.519 0.129 0.000 1.061 214 W CA -0.715 56.718 57.345 0.147 0.000 1.296 214 W CB 1.281 30.816 29.460 0.126 0.000 1.223 214 W HN 0.335 nan 8.180 nan 0.000 0.421 215 I N 6.745 127.371 120.570 0.093 0.000 2.328 215 I HA 0.245 4.413 4.170 -0.003 0.000 0.287 215 I C -0.239 175.927 176.117 0.081 0.000 1.012 215 I CA 0.095 61.450 61.300 0.091 0.000 1.195 215 I CB 1.296 39.301 38.000 0.008 0.000 1.350 215 I HN 0.201 nan 8.210 nan 0.000 0.464 216 D N 3.804 124.305 120.400 0.169 0.000 2.685 216 D HA 0.324 4.962 4.640 -0.003 0.000 0.236 216 D C 0.088 176.435 176.300 0.078 0.000 1.233 216 D CA -0.431 53.681 54.000 0.187 0.000 0.760 216 D CB 2.236 43.295 40.800 0.433 0.000 1.410 216 D HN 0.447 nan 8.370 nan 0.000 0.439 217 A N 1.731 124.505 122.820 -0.076 0.000 2.119 217 A HA 0.069 4.387 4.320 -0.003 0.000 0.216 217 A C 0.374 177.698 177.584 -0.432 0.000 1.152 217 A CA 1.179 53.024 52.037 -0.320 0.000 0.708 217 A CB -0.347 18.343 19.000 -0.516 0.000 0.805 217 A HN 0.576 nan 8.150 nan 0.000 0.460 218 H N -3.786 115.337 119.070 0.089 0.000 2.737 218 H HA 0.545 5.099 4.556 -0.003 0.000 0.358 218 H C 1.422 176.787 175.328 0.061 0.000 1.187 218 H CA -0.192 55.885 56.048 0.049 0.000 1.221 218 H CB 1.424 31.201 29.762 0.025 0.000 1.799 218 H HN 0.032 nan 8.280 nan 0.000 0.568 219 G N -0.769 108.090 108.800 0.098 0.000 2.492 219 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.214 219 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.214 219 G C -0.208 174.600 174.900 -0.153 0.000 1.147 219 G CA 0.306 45.373 45.100 -0.055 0.000 0.809 219 G HN 0.798 nan 8.290 nan 0.000 0.533 220 D N -1.256 119.105 120.400 -0.066 0.000 2.811 220 D HA -0.166 4.472 4.640 -0.003 0.000 0.231 220 D C 0.705 176.867 176.300 -0.229 0.000 1.157 220 D CA 0.569 54.487 54.000 -0.136 0.000 0.716 220 D CB -1.202 39.561 40.800 -0.061 0.000 1.077 220 D HN 0.474 nan 8.370 nan 0.000 0.428 221 I N -0.648 119.815 120.570 -0.177 0.000 3.833 221 I HA 0.017 4.185 4.170 -0.003 0.000 0.328 221 I C 0.206 176.272 176.117 -0.085 0.000 1.554 221 I CA -0.295 60.909 61.300 -0.160 0.000 1.116 221 I CB 0.143 38.026 38.000 -0.195 0.000 1.182 221 I HN -0.121 nan 8.210 nan 0.000 0.459 222 N N 2.707 121.362 118.700 -0.076 0.000 2.479 222 N HA 0.204 4.942 4.740 -0.003 0.000 0.257 222 N C -0.111 175.346 175.510 -0.088 0.000 1.232 222 N CA 0.357 53.362 53.050 -0.075 0.000 0.920 222 N CB 1.005 39.444 38.487 -0.079 0.000 1.105 222 N HN 0.330 nan 8.380 nan 0.000 0.444 223 I N -1.084 119.380 120.570 -0.177 0.000 2.793 223 I HA 0.406 4.575 4.170 -0.003 0.000 0.313 223 I C -1.827 173.958 176.117 -0.554 0.000 0.998 223 I CA -2.361 58.692 61.300 -0.411 0.000 1.140 223 I CB 1.313 39.106 38.000 -0.345 0.000 1.327 223 I HN 0.180 nan 8.210 nan 0.000 0.491 224 P HA -0.175 nan 4.420 nan 0.000 0.219 224 P C 0.946 177.983 177.300 -0.440 0.000 1.146 224 P CA 1.313 63.955 63.100 -0.764 0.000 0.808 224 P CB -0.056 30.840 31.700 -1.338 0.000 0.779 225 E N -0.802 119.177 120.200 -0.369 0.000 2.481 225 E HA -0.047 4.301 4.350 -0.003 0.000 0.195 225 E C 1.057 177.482 176.600 -0.291 0.000 1.047 225 E CA 1.352 57.613 56.400 -0.230 0.000 0.867 225 E CB -1.041 28.577 29.700 -0.137 0.000 0.858 225 E HN 0.316 nan 8.360 nan 0.000 0.513 226 T N -2.565 111.809 114.554 -0.299 0.000 2.985 226 T HA 0.104 4.452 4.350 -0.003 0.000 0.254 226 T C 0.984 175.593 174.700 -0.152 0.000 1.021 226 T CA -0.034 61.875 62.100 -0.318 0.000 0.957 226 T CB 0.183 68.908 68.868 -0.238 0.000 1.047 226 T HN 0.035 nan 8.240 nan 0.000 0.511 227 S N 3.018 118.629 115.700 -0.149 0.000 2.525 227 S HA 0.227 4.696 4.470 -0.003 0.000 0.285 227 S C -1.378 173.196 174.600 -0.044 0.000 1.283 227 S CA -1.034 57.115 58.200 -0.085 0.000 1.072 227 S CB 0.801 63.938 63.200 -0.105 0.000 0.867 227 S HN 0.194 nan 8.310 nan 0.000 0.492 228 P HA 0.053 nan 4.420 nan 0.000 0.231 228 P C 0.967 178.271 177.300 0.007 0.000 1.168 228 P CA 0.516 63.625 63.100 0.015 0.000 0.779 228 P CB 0.160 31.877 31.700 0.030 0.000 0.844 229 S N -2.799 112.903 115.700 0.004 0.000 2.575 229 S HA 0.369 4.837 4.470 -0.003 0.000 0.230 229 S C 1.737 176.343 174.600 0.009 0.000 1.062 229 S CA 0.580 58.788 58.200 0.014 0.000 0.913 229 S CB -0.696 62.525 63.200 0.036 0.000 0.837 229 S HN 0.198 nan 8.310 nan 0.000 0.487 230 G N 2.120 110.919 108.800 -0.003 0.000 2.162 230 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.260 230 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.260 230 G C -0.324 174.599 174.900 0.038 0.000 0.976 230 G CA 0.140 45.238 45.100 -0.004 0.000 0.655 230 G HN 0.549 nan 8.290 nan 0.000 0.533 231 N N -0.147 118.592 118.700 0.064 0.000 2.430 231 N HA 0.337 5.075 4.740 -0.003 0.000 0.265 231 N C 0.700 176.332 175.510 0.203 0.000 1.100 231 N CA -0.356 52.759 53.050 0.109 0.000 0.961 231 N CB 0.929 39.474 38.487 0.097 0.000 1.075 231 N HN 0.259 nan 8.380 nan 0.000 0.478 232 Y N 3.111 123.469 120.300 0.097 0.000 2.224 232 Y HA -0.233 4.315 4.550 -0.003 0.000 0.289 232 Y C 2.312 178.360 175.900 0.246 0.000 1.146 232 Y CA 1.863 60.045 58.100 0.136 0.000 1.182 232 Y CB -0.226 38.306 38.460 0.118 0.000 0.983 232 Y HN 0.784 nan 8.280 nan 0.000 0.524 233 H N -3.020 116.068 119.070 0.031 0.000 2.518 233 H HA 0.010 4.564 4.556 -0.003 0.000 0.289 233 H C 1.973 177.277 175.328 -0.039 0.000 1.051 233 H CA 0.652 56.706 56.048 0.009 0.000 1.280 233 H CB -0.477 29.362 29.762 0.127 0.000 1.380 233 H HN 0.351 nan 8.280 nan 0.000 0.566 234 G N 0.135 108.957 108.800 0.037 0.000 2.985 234 G HA2 0.125 4.083 3.960 -0.003 0.000 0.209 234 G HA3 0.125 4.083 3.960 -0.003 0.000 0.209 234 G C 1.082 175.917 174.900 -0.109 0.000 1.165 234 G CA 0.023 45.050 45.100 -0.121 0.000 0.776 234 G HN 0.469 nan 8.290 nan 0.000 0.541 235 M N -0.589 118.913 119.600 -0.163 0.000 2.260 235 M HA 0.127 4.605 4.480 -0.003 0.000 0.326 235 M C 2.052 178.228 176.300 -0.207 0.000 0.930 235 M CA 0.132 55.361 55.300 -0.118 0.000 1.051 235 M CB 0.531 33.148 32.600 0.028 0.000 1.748 235 M HN -0.044 nan 8.290 nan 0.000 0.606 236 T N 2.011 116.337 114.554 -0.379 0.000 2.759 236 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 236 T C 1.731 176.373 174.700 -0.097 0.000 1.042 236 T CA 1.389 63.327 62.100 -0.270 0.000 1.140 236 T CB -0.163 68.689 68.868 -0.027 0.000 0.864 236 T HN 0.233 nan 8.240 nan 0.000 0.455 237 L N 1.402 122.411 121.223 -0.356 0.000 2.056 237 L HA 0.189 4.527 4.340 -0.003 0.000 0.207 237 L C 2.618 179.327 176.870 -0.267 0.000 1.078 237 L CA 1.721 56.198 54.840 -0.605 0.000 0.749 237 L CB -1.191 40.126 42.059 -1.236 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 A N -1.507 121.219 122.820 -0.157 0.000 1.908 238 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 238 A C 2.388 179.985 177.584 0.022 0.000 1.181 238 A CA 1.887 53.923 52.037 -0.002 0.000 0.627 238 A CB -1.121 17.958 19.000 0.132 0.000 0.818 238 A HN 0.737 nan 8.150 nan 0.000 0.445 239 H N -0.744 118.142 119.070 -0.308 0.000 2.321 239 H HA -0.111 4.443 4.556 -0.003 0.000 0.300 239 H C 2.096 177.427 175.328 0.004 0.000 1.087 239 H CA 1.596 57.218 56.048 -0.710 0.000 1.319 239 H CB 0.159 29.362 29.762 -0.933 0.000 1.379 239 H HN 0.468 nan 8.280 nan 0.000 0.501 240 T N 1.099 115.754 114.554 0.168 0.000 2.833 240 T HA -0.104 4.244 4.350 -0.003 0.000 0.269 240 T C 1.924 176.706 174.700 0.136 0.000 1.054 240 T CA 0.945 63.113 62.100 0.114 0.000 1.135 240 T CB -0.101 68.804 68.868 0.062 0.000 0.869 240 T HN 0.277 nan 8.240 nan 0.000 0.466 241 L N 0.378 121.633 121.223 0.053 0.000 2.599 241 L HA 0.267 4.605 4.340 -0.003 0.000 0.230 241 L C 1.751 178.615 176.870 -0.010 0.000 1.141 241 L CA 0.172 55.030 54.840 0.030 0.000 0.877 241 L CB -0.416 41.627 42.059 -0.027 0.000 1.009 241 L HN 0.453 nan 8.230 nan 0.000 0.447 242 G N 0.297 109.033 108.800 -0.107 0.000 2.176 242 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.252 242 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.252 242 G C 0.621 175.418 174.900 -0.171 0.000 1.024 242 G CA 0.230 45.063 45.100 -0.444 0.000 0.755 242 G HN 0.358 nan 8.290 nan 0.000 0.507 243 L N -1.030 120.195 121.223 0.003 0.000 2.529 243 L HA 0.366 4.704 4.340 -0.003 0.000 0.223 243 L C 1.171 178.178 176.870 0.228 0.000 1.113 243 L CA -0.409 54.483 54.840 0.087 0.000 0.861 243 L CB -0.113 41.995 42.059 0.083 0.000 1.012 243 L HN 0.153 nan 8.230 nan 0.000 0.461 244 F N 0.966 120.900 119.950 -0.027 0.000 2.563 244 F HA -0.011 4.514 4.527 -0.003 0.000 0.363 244 F C 1.394 177.218 175.800 0.041 0.000 1.123 244 F CA 0.194 58.221 58.000 0.045 0.000 1.307 244 F CB 0.496 39.534 39.000 0.065 0.000 1.115 244 F HN -0.209 nan 8.300 nan 0.000 0.592 245 K N 1.079 121.607 120.400 0.214 0.000 2.348 245 K HA 0.134 4.452 4.320 -0.003 0.000 0.194 245 K C 0.180 176.680 176.600 -0.166 0.000 1.052 245 K CA 0.592 56.885 56.287 0.010 0.000 1.004 245 K CB 0.399 32.890 32.500 -0.015 0.000 0.873 245 K HN 0.443 nan 8.250 nan 0.000 0.523 246 K N 0.106 120.272 120.400 -0.390 0.000 2.313 246 K HA 0.341 4.659 4.320 -0.003 0.000 0.235 246 K C -0.665 175.722 176.600 -0.355 0.000 1.035 246 K CA -0.881 55.032 56.287 -0.624 0.000 0.868 246 K CB 1.507 33.247 32.500 -1.267 0.000 1.232 246 K HN -0.205 nan 8.250 nan 0.000 0.459 247 K N 0.815 120.944 120.400 -0.452 0.000 2.258 247 K HA 0.232 4.551 4.320 -0.003 0.000 0.264 247 K C -0.585 175.907 176.600 -0.181 0.000 1.007 247 K CA -0.395 55.626 56.287 -0.443 0.000 0.941 247 K CB 0.894 32.752 32.500 -1.070 0.000 0.966 247 K HN 0.153 nan 8.250 nan 0.000 0.480 248 V N 4.026 123.957 119.914 0.029 0.000 2.384 248 V HA 0.198 4.317 4.120 -0.003 0.000 0.287 248 V C -2.280 174.064 176.094 0.418 0.000 1.020 248 V CA -2.425 60.012 62.300 0.229 0.000 0.850 248 V CB 1.254 33.077 31.823 0.000 0.000 0.987 248 V HN 0.658 nan 8.190 nan 0.000 0.436 249 P HA 0.052 nan 4.420 nan 0.000 0.262 249 P C -0.404 177.186 177.300 0.482 0.000 1.182 249 P CA 0.644 63.976 63.100 0.387 0.000 0.761 249 P CB -0.089 31.806 31.700 0.324 0.000 0.795 250 Y N -0.110 120.348 120.300 0.264 0.000 4.668 250 Y HA -0.217 4.332 4.550 -0.002 0.000 0.234 250 Y C 0.747 176.736 175.900 0.149 0.000 1.056 250 Y CA 0.498 58.713 58.100 0.192 0.000 2.025 250 Y CB -3.005 35.525 38.460 0.117 0.000 1.613 250 Y HN 0.369 nan 8.280 nan 0.000 0.653 251 F N -0.823 119.214 119.950 0.146 0.000 2.683 251 F HA 0.238 4.763 4.527 -0.003 0.000 0.306 251 F C 1.566 177.088 175.800 -0.463 0.000 1.102 251 F CA -0.211 57.636 58.000 -0.256 0.000 1.244 251 F CB 0.413 39.285 39.000 -0.214 0.000 1.029 251 F HN -0.103 nan 8.300 nan 0.000 0.545 252 E N 0.778 120.977 120.200 -0.003 0.000 2.130 252 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 252 E C 1.982 178.556 176.600 -0.043 0.000 0.998 252 E CA 1.913 58.321 56.400 0.013 0.000 0.806 252 E CB -0.424 29.338 29.700 0.104 0.000 0.738 252 E HN 0.628 nan 8.360 nan 0.000 0.459 253 W N 0.515 121.844 121.300 0.049 0.000 2.424 253 W HA -0.087 4.572 4.660 -0.002 0.000 0.264 253 W C 1.308 177.795 176.519 -0.053 0.000 1.229 253 W CA 1.189 58.527 57.345 -0.012 0.000 1.208 253 W CB -0.908 28.525 29.460 -0.045 0.000 1.127 253 W HN 0.173 nan 8.180 nan 0.000 0.588 254 S N -0.282 114.964 115.700 -0.756 0.000 2.524 254 S HA 0.040 4.508 4.470 -0.003 0.000 0.215 254 S C 1.255 175.680 174.600 -0.291 0.000 0.986 254 S CA 0.098 57.848 58.200 -0.751 0.000 0.911 254 S CB -0.240 62.307 63.200 -1.089 0.000 0.805 254 S HN 0.280 nan 8.310 nan 0.000 0.501 255 E N 1.746 121.860 120.200 -0.143 0.000 2.268 255 E HA -0.009 4.339 4.350 -0.003 0.000 0.195 255 E C 0.785 177.406 176.600 0.035 0.000 0.995 255 E CA 0.833 57.237 56.400 0.005 0.000 0.836 255 E CB -0.268 29.435 29.700 0.004 0.000 0.763 255 E HN 0.730 nan 8.360 nan 0.000 0.491 256 N N 0.109 118.797 118.700 -0.020 0.000 2.235 256 N HA 0.138 4.876 4.740 -0.003 0.000 0.209 256 N C -0.353 175.132 175.510 -0.042 0.000 1.122 256 N CA -0.353 52.697 53.050 -0.000 0.000 0.845 256 N CB 0.561 39.055 38.487 0.011 0.000 1.004 256 N HN -0.038 nan 8.380 nan 0.000 0.499 257 L N 0.748 121.880 121.223 -0.151 0.000 2.453 257 L HA 0.215 4.553 4.340 -0.003 0.000 0.261 257 L C 0.610 177.336 176.870 -0.239 0.000 1.179 257 L CA -0.216 54.484 54.840 -0.233 0.000 0.813 257 L CB 0.693 42.503 42.059 -0.415 0.000 1.110 257 L HN 0.025 nan 8.230 nan 0.000 0.466 258 T N 0.588 115.048 114.554 -0.157 0.000 2.851 258 T HA 0.277 4.625 4.350 -0.003 0.000 0.298 258 T C -0.451 174.134 174.700 -0.192 0.000 0.977 258 T CA -0.016 62.037 62.100 -0.078 0.000 1.126 258 T CB 0.087 68.948 68.868 -0.012 0.000 0.916 258 T HN 0.138 nan 8.240 nan 0.000 0.529 259 Y N 1.404 121.678 120.300 -0.044 0.000 2.354 259 Y HA 0.474 5.022 4.550 -0.002 0.000 0.322 259 Y C 0.409 176.282 175.900 -0.044 0.000 1.253 259 Y CA -1.242 56.816 58.100 -0.070 0.000 1.272 259 Y CB 0.686 39.112 38.460 -0.055 0.000 1.255 259 Y HN 0.420 nan 8.280 nan 0.000 0.500 260 L N 2.533 123.821 121.223 0.107 0.000 2.426 260 L HA 0.220 4.558 4.340 -0.003 0.000 0.271 260 L C -0.724 176.191 176.870 0.075 0.000 1.169 260 L CA -0.303 54.577 54.840 0.066 0.000 0.836 260 L CB 0.201 42.286 42.059 0.043 0.000 1.112 260 L HN 0.516 nan 8.230 nan 0.000 0.465 261 K N 5.974 126.409 120.400 0.060 0.000 2.156 261 K HA 0.334 4.653 4.320 -0.003 0.000 0.271 261 K C -1.876 174.748 176.600 0.040 0.000 0.995 261 K CA -1.531 54.785 56.287 0.047 0.000 0.890 261 K CB 1.189 33.717 32.500 0.046 0.000 1.073 261 K HN 0.396 nan 8.250 nan 0.000 0.454 262 P HA -0.263 nan 4.420 nan 0.000 0.216 262 P C 0.875 178.197 177.300 0.036 0.000 1.153 262 P CA 1.335 64.448 63.100 0.022 0.000 0.858 262 P CB 0.208 31.916 31.700 0.013 0.000 0.789 263 E N -1.154 119.067 120.200 0.035 0.000 2.338 263 E HA -0.120 4.228 4.350 -0.003 0.000 0.197 263 E C 0.659 177.289 176.600 0.051 0.000 1.007 263 E CA 0.941 57.364 56.400 0.039 0.000 0.849 263 E CB -0.966 28.752 29.700 0.031 0.000 0.774 263 E HN 0.273 nan 8.360 nan 0.000 0.506 264 N N 0.799 119.533 118.700 0.056 0.000 2.268 264 N HA 0.073 4.811 4.740 -0.003 0.000 0.204 264 N C -0.606 174.957 175.510 0.087 0.000 1.124 264 N CA 0.268 53.359 53.050 0.067 0.000 0.838 264 N CB 0.978 39.504 38.487 0.065 0.000 0.994 264 N HN 0.054 nan 8.380 nan 0.000 0.489 265 T N 0.034 114.644 114.554 0.092 0.000 2.893 265 T HA 0.726 5.074 4.350 -0.003 0.000 0.291 265 T C -0.734 174.054 174.700 0.147 0.000 1.028 265 T CA -0.723 61.450 62.100 0.122 0.000 0.995 265 T CB 2.499 71.423 68.868 0.094 0.000 1.051 265 T HN 0.044 nan 8.240 nan 0.000 0.470 266 A N 2.833 125.772 122.820 0.198 0.000 2.359 266 A HA 0.806 5.124 4.320 -0.003 0.000 0.303 266 A C -0.646 177.117 177.584 0.298 0.000 1.066 266 A CA -0.770 51.430 52.037 0.271 0.000 0.730 266 A CB 0.575 19.754 19.000 0.299 0.000 1.211 266 A HN 0.842 nan 8.150 nan 0.000 0.439 267 I N 2.982 123.731 120.570 0.300 0.000 2.359 267 I HA 0.458 4.626 4.170 -0.003 0.000 0.294 267 I C -0.605 175.720 176.117 0.346 0.000 0.987 267 I CA -0.278 61.209 61.300 0.312 0.000 1.225 267 I CB 1.248 39.362 38.000 0.191 0.000 1.366 267 I HN 0.458 nan 8.210 nan 0.000 0.466 268 I N 4.717 125.468 120.570 0.300 0.000 2.498 268 I HA 0.492 4.660 4.170 -0.003 0.000 0.290 268 I C 0.712 176.929 176.117 0.167 0.000 1.032 268 I CA -0.388 61.058 61.300 0.244 0.000 1.073 268 I CB 1.920 40.012 38.000 0.154 0.000 1.251 268 I HN 0.919 nan 8.210 nan 0.000 0.426 269 G N 5.199 114.080 108.800 0.133 0.000 2.184 269 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.206 269 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.206 269 G C 0.102 175.011 174.900 0.015 0.000 0.995 269 G CA -0.146 44.992 45.100 0.064 0.000 0.651 269 G HN 0.715 nan 8.290 nan 0.000 0.511 270 I N -1.101 119.487 120.570 0.030 0.000 2.754 270 I HA 0.660 4.828 4.170 -0.003 0.000 0.285 270 I C 1.203 177.248 176.117 -0.120 0.000 1.166 270 I CA 0.228 61.505 61.300 -0.037 0.000 1.417 270 I CB 0.766 38.757 38.000 -0.014 0.000 1.382 270 I HN 0.290 nan 8.210 nan 0.000 0.588 271 R N 1.654 122.056 120.500 -0.165 0.000 2.467 271 R HA 0.221 4.559 4.340 -0.003 0.000 0.253 271 R C -0.749 175.459 176.300 -0.155 0.000 0.910 271 R CA -0.386 55.587 56.100 -0.212 0.000 1.167 271 R CB -0.037 30.128 30.300 -0.225 0.000 1.748 271 R HN 0.661 nan 8.270 nan 0.000 0.465 272 D N 1.856 122.181 120.400 -0.126 0.000 2.404 272 D HA 0.319 4.957 4.640 -0.003 0.000 0.267 272 D C -0.857 175.466 176.300 0.039 0.000 1.194 272 D CA -0.451 53.532 54.000 -0.028 0.000 0.910 272 D CB 0.691 41.501 40.800 0.017 0.000 1.090 272 D HN 0.100 nan 8.370 nan 0.000 0.511 273 I N 2.131 122.694 120.570 -0.011 0.000 2.433 273 I HA 0.310 4.478 4.170 -0.003 0.000 0.292 273 I C 0.316 176.421 176.117 -0.019 0.000 1.001 273 I CA -0.758 60.528 61.300 -0.023 0.000 1.119 273 I CB 1.611 39.559 38.000 -0.086 0.000 1.289 273 I HN 0.196 nan 8.210 nan 0.000 0.438 274 D N 3.820 124.215 120.400 -0.008 0.000 2.357 274 D HA 0.224 4.862 4.640 -0.003 0.000 0.242 274 D C 1.109 177.390 176.300 -0.033 0.000 1.153 274 D CA -0.136 53.861 54.000 -0.005 0.000 0.918 274 D CB 1.251 42.066 40.800 0.024 0.000 1.181 274 D HN 0.619 nan 8.370 nan 0.000 0.435 275 A N 1.625 124.403 122.820 -0.069 0.000 1.859 275 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 275 A C 1.920 179.398 177.584 -0.177 0.000 1.198 275 A CA 1.600 53.538 52.037 -0.164 0.000 0.629 275 A CB -1.119 17.716 19.000 -0.276 0.000 0.830 275 A HN 0.644 nan 8.150 nan 0.000 0.446 276 Y N -0.559 119.715 120.300 -0.045 0.000 2.242 276 Y HA -0.129 4.420 4.550 -0.003 0.000 0.291 276 Y C 2.431 178.292 175.900 -0.064 0.000 1.137 276 Y CA 1.425 59.495 58.100 -0.051 0.000 1.181 276 Y CB -0.450 37.978 38.460 -0.052 0.000 0.989 276 Y HN 0.481 nan 8.280 nan 0.000 0.527 277 E N 0.625 120.873 120.200 0.081 0.000 2.130 277 E HA -0.261 4.087 4.350 -0.003 0.000 0.196 277 E C 1.867 178.433 176.600 -0.058 0.000 0.998 277 E CA 1.438 57.835 56.400 -0.004 0.000 0.806 277 E CB -0.028 29.657 29.700 -0.025 0.000 0.738 277 E HN 0.457 nan 8.360 nan 0.000 0.459 278 K N -0.059 120.298 120.400 -0.071 0.000 2.152 278 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 278 K C 2.093 178.639 176.600 -0.090 0.000 1.048 278 K CA 1.182 57.402 56.287 -0.112 0.000 0.933 278 K CB -0.051 32.389 32.500 -0.100 0.000 0.721 278 K HN 0.258 nan 8.250 nan 0.000 0.447 279 I N 0.674 121.219 120.570 -0.042 0.000 2.333 279 I HA -0.214 3.954 4.170 -0.003 0.000 0.246 279 I C 2.145 178.252 176.117 -0.017 0.000 1.106 279 I CA 0.948 62.239 61.300 -0.016 0.000 1.411 279 I CB -0.184 37.830 38.000 0.023 0.000 1.082 279 I HN 0.066 nan 8.210 nan 0.000 0.420 280 I N 0.637 121.198 120.570 -0.016 0.000 2.208 280 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 280 I C 2.523 178.610 176.117 -0.051 0.000 1.097 280 I CA 1.497 62.780 61.300 -0.027 0.000 1.363 280 I CB -0.327 37.654 38.000 -0.031 0.000 1.051 280 I HN 0.225 nan 8.210 nan 0.000 0.413 281 L N 0.527 121.693 121.223 -0.095 0.000 2.012 281 L HA -0.245 4.093 4.340 -0.003 0.000 0.210 281 L C 2.658 179.490 176.870 -0.063 0.000 1.073 281 L CA 1.697 56.452 54.840 -0.143 0.000 0.748 281 L CB -0.402 41.464 42.059 -0.322 0.000 0.891 281 L HN 0.229 nan 8.230 nan 0.000 0.431 282 K N -0.459 119.914 120.400 -0.045 0.000 2.103 282 K HA -0.189 4.129 4.320 -0.003 0.000 0.204 282 K C 2.122 178.740 176.600 0.031 0.000 1.052 282 K CA 0.859 57.169 56.287 0.037 0.000 0.945 282 K CB -0.087 32.431 32.500 0.030 0.000 0.722 282 K HN 0.181 nan 8.250 nan 0.000 0.443 283 K N 1.428 121.832 120.400 0.007 0.000 2.026 283 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 283 K C 2.267 178.871 176.600 0.008 0.000 1.048 283 K CA 1.801 58.093 56.287 0.007 0.000 0.929 283 K CB -0.158 32.343 32.500 0.002 0.000 0.713 283 K HN 0.384 nan 8.250 nan 0.000 0.439 284 C N 0.420 119.722 119.300 0.003 0.000 2.539 284 C HA 0.204 4.662 4.460 -0.003 0.000 0.271 284 C C 0.887 175.885 174.990 0.013 0.000 1.412 284 C CA 0.138 59.157 59.018 0.002 0.000 1.729 284 C CB -1.743 25.991 27.740 -0.010 0.000 1.739 284 C HN 0.718 nan 8.230 nan 0.000 0.570 285 N N -0.226 118.491 118.700 0.028 0.000 2.776 285 N HA -0.213 4.526 4.740 -0.003 0.000 0.250 285 N C -0.104 175.428 175.510 0.037 0.000 1.112 285 N CA 0.537 53.607 53.050 0.033 0.000 0.733 285 N CB -0.877 37.620 38.487 0.018 0.000 1.097 285 N HN 0.850 nan 8.380 nan 0.000 0.558 286 I N 1.155 121.758 120.570 0.054 0.000 2.754 286 I HA -0.011 4.158 4.170 -0.003 0.000 0.285 286 I C 0.281 176.440 176.117 0.071 0.000 1.166 286 I CA -0.218 61.116 61.300 0.057 0.000 1.417 286 I CB 0.431 38.454 38.000 0.038 0.000 1.382 286 I HN 0.083 nan 8.210 nan 0.000 0.588 287 N N 7.455 126.171 118.700 0.028 0.000 2.430 287 N HA 0.185 4.923 4.740 -0.003 0.000 0.265 287 N C -1.402 174.038 175.510 -0.116 0.000 1.100 287 N CA -0.014 52.975 53.050 -0.103 0.000 0.961 287 N CB 1.001 39.507 38.487 0.032 0.000 1.075 287 N HN 0.452 nan 8.380 nan 0.000 0.478 288 Y N -0.094 119.925 120.300 -0.468 0.000 2.524 288 Y HA 0.603 5.151 4.550 -0.003 0.000 0.347 288 Y C -1.728 173.739 175.900 -0.721 0.000 1.005 288 Y CA -1.379 56.498 58.100 -0.371 0.000 1.025 288 Y CB 0.965 39.320 38.460 -0.175 0.000 1.275 288 Y HN 0.282 nan 8.280 nan 0.000 0.460 289 Y N 1.954 122.354 120.300 0.166 0.000 2.333 289 Y HA 0.447 4.995 4.550 -0.003 0.000 0.324 289 Y C 0.310 176.284 175.900 0.123 0.000 1.033 289 Y CA -1.008 57.144 58.100 0.086 0.000 1.224 289 Y CB 1.884 40.365 38.460 0.035 0.000 1.120 289 Y HN 0.901 nan 8.280 nan 0.000 0.457 290 T N -1.715 112.968 114.554 0.215 0.000 2.788 290 T HA 0.189 4.538 4.350 -0.003 0.000 0.280 290 T C 1.093 175.829 174.700 0.061 0.000 0.984 290 T CA -0.447 61.713 62.100 0.100 0.000 0.972 290 T CB 0.980 69.872 68.868 0.040 0.000 1.039 290 T HN 0.527 nan 8.240 nan 0.000 0.530 291 I N 0.023 120.552 120.570 -0.068 0.000 2.454 291 I HA 0.012 4.180 4.170 -0.003 0.000 0.254 291 I C 1.549 177.718 176.117 0.087 0.000 1.156 291 I CA 1.005 62.282 61.300 -0.038 0.000 1.433 291 I CB -0.712 37.220 38.000 -0.113 0.000 1.082 291 I HN 0.637 nan 8.210 nan 0.000 0.432 292 F N 0.459 120.451 119.950 0.070 0.000 2.206 292 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 292 F C 2.376 178.216 175.800 0.067 0.000 1.090 292 F CA 0.891 58.928 58.000 0.061 0.000 1.323 292 F CB -1.270 37.763 39.000 0.054 0.000 1.028 292 F HN 0.150 nan 8.300 nan 0.000 0.492 293 D N 0.360 120.916 120.400 0.260 0.000 2.117 293 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 293 D C 2.501 178.896 176.300 0.158 0.000 0.987 293 D CA 1.222 55.338 54.000 0.194 0.000 0.829 293 D CB -0.334 40.592 40.800 0.211 0.000 0.961 293 D HN 0.260 nan 8.370 nan 0.000 0.460 294 I N 0.785 121.445 120.570 0.150 0.000 2.252 294 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 294 I C 2.429 178.612 176.117 0.110 0.000 1.102 294 I CA 0.916 62.281 61.300 0.108 0.000 1.385 294 I CB -0.087 37.966 38.000 0.088 0.000 1.064 294 I HN -0.120 nan 8.210 nan 0.000 0.414 295 E N 1.518 121.806 120.200 0.146 0.000 2.110 295 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 295 E C 2.034 178.694 176.600 0.100 0.000 0.988 295 E CA 1.555 58.035 56.400 0.134 0.000 0.804 295 E CB 0.011 29.823 29.700 0.185 0.000 0.745 295 E HN 0.309 nan 8.360 nan 0.000 0.458 296 K N -0.360 120.104 120.400 0.105 0.000 2.025 296 K HA -0.022 4.296 4.320 -0.003 0.000 0.207 296 K C 1.512 178.149 176.600 0.063 0.000 1.049 296 K CA 1.434 57.765 56.287 0.073 0.000 0.933 296 K CB 0.001 32.546 32.500 0.075 0.000 0.714 296 K HN 0.104 nan 8.250 nan 0.000 0.438 297 N N -0.680 118.062 118.700 0.070 0.000 2.250 297 N HA 0.080 4.818 4.740 -0.003 0.000 0.190 297 N C 0.191 175.737 175.510 0.060 0.000 1.116 297 N CA 0.784 53.868 53.050 0.058 0.000 0.881 297 N CB 1.462 39.980 38.487 0.052 0.000 1.006 297 N HN 0.258 nan 8.380 nan 0.000 0.491 298 G N 1.439 110.278 108.800 0.064 0.000 2.692 298 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.686 298 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.686 298 G C 0.476 175.412 174.900 0.060 0.000 1.243 298 G CA -0.392 44.748 45.100 0.067 0.000 0.782 298 G HN 0.086 nan 8.290 nan 0.000 0.625 299 I N 0.995 121.600 120.570 0.058 0.000 2.286 299 I HA -0.048 4.120 4.170 -0.003 0.000 0.248 299 I C 2.217 178.351 176.117 0.028 0.000 1.115 299 I CA 2.241 63.560 61.300 0.032 0.000 1.392 299 I CB -0.655 37.361 38.000 0.025 0.000 1.065 299 I HN 0.735 nan 8.210 nan 0.000 0.418 300 Y N 1.443 121.719 120.300 -0.040 0.000 2.114 300 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 300 Y C 2.405 178.272 175.900 -0.054 0.000 1.143 300 Y CA 2.123 60.194 58.100 -0.047 0.000 1.135 300 Y CB -0.594 37.843 38.460 -0.038 0.000 0.980 300 Y HN 0.230 nan 8.280 nan 0.000 0.499 301 N N -0.517 118.164 118.700 -0.033 0.000 2.149 301 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 301 N C 1.739 177.137 175.510 -0.186 0.000 1.019 301 N CA 1.891 54.869 53.050 -0.120 0.000 0.857 301 N CB -0.682 37.810 38.487 0.008 0.000 0.997 301 N HN 0.419 nan 8.380 nan 0.000 0.426 302 T N 1.228 115.691 114.554 -0.152 0.000 2.737 302 T HA -0.080 4.268 4.350 -0.003 0.000 0.265 302 T C 1.952 176.423 174.700 -0.382 0.000 1.038 302 T CA 0.634 62.598 62.100 -0.225 0.000 1.144 302 T CB -0.227 68.566 68.868 -0.125 0.000 0.866 302 T HN 0.139 nan 8.240 nan 0.000 0.434 303 I N 0.715 121.100 120.570 -0.308 0.000 2.315 303 I HA -0.083 4.085 4.170 -0.003 0.000 0.248 303 I C 2.306 178.229 176.117 -0.323 0.000 1.117 303 I CA 0.823 61.941 61.300 -0.304 0.000 1.404 303 I CB -0.476 37.400 38.000 -0.207 0.000 1.071 303 I HN 0.267 nan 8.210 nan 0.000 0.419 304 C N 0.090 119.156 119.300 -0.391 0.000 2.429 304 C HA -0.161 4.297 4.460 -0.003 0.000 0.277 304 C C 2.728 177.573 174.990 -0.241 0.000 1.262 304 C CA 1.652 60.464 59.018 -0.343 0.000 1.733 304 C CB -1.561 25.904 27.740 -0.457 0.000 2.010 304 C HN 0.541 nan 8.230 nan 0.000 0.483 305 T N 1.090 115.492 114.554 -0.253 0.000 2.746 305 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 305 T C 2.130 176.710 174.700 -0.201 0.000 1.039 305 T CA 1.669 63.658 62.100 -0.185 0.000 1.142 305 T CB -0.427 68.349 68.868 -0.153 0.000 0.866 305 T HN 0.642 nan 8.240 nan 0.000 0.444 306 A N 1.250 123.821 122.820 -0.416 0.000 1.877 306 A HA -0.008 4.310 4.320 -0.003 0.000 0.216 306 A C 2.314 179.834 177.584 -0.108 0.000 1.186 306 A CA 1.280 53.113 52.037 -0.339 0.000 0.620 306 A CB -0.904 17.774 19.000 -0.536 0.000 0.822 306 A HN 0.469 nan 8.150 nan 0.000 0.443 307 L N -0.958 120.187 121.223 -0.130 0.000 2.046 307 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 307 L C 2.676 179.519 176.870 -0.045 0.000 1.077 307 L CA 1.814 56.611 54.840 -0.072 0.000 0.747 307 L CB -0.466 41.538 42.059 -0.092 0.000 0.896 307 L HN 0.598 nan 8.230 nan 0.000 0.432 308 E N 0.075 120.239 120.200 -0.059 0.000 2.110 308 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 308 E C 2.216 178.813 176.600 -0.005 0.000 0.988 308 E CA 0.889 57.269 56.400 -0.032 0.000 0.804 308 E CB 0.200 29.876 29.700 -0.041 0.000 0.745 308 E HN 0.134 nan 8.360 nan 0.000 0.458 309 K N 1.022 121.428 120.400 0.010 0.000 2.002 309 K HA -0.138 4.181 4.320 -0.003 0.000 0.209 309 K C 2.221 178.847 176.600 0.043 0.000 1.048 309 K CA 1.569 57.882 56.287 0.043 0.000 0.930 309 K CB -0.360 32.202 32.500 0.103 0.000 0.714 309 K HN 0.444 nan 8.250 nan 0.000 0.438 310 I N -2.578 118.019 120.570 0.045 0.000 3.427 310 I HA 0.108 4.276 4.170 -0.003 0.000 0.288 310 I C 0.001 176.139 176.117 0.035 0.000 1.249 310 I CA 0.582 61.912 61.300 0.049 0.000 1.421 310 I CB 0.280 38.321 38.000 0.068 0.000 1.086 310 I HN -0.180 nan 8.210 nan 0.000 0.448 311 D N 1.657 122.070 120.400 0.021 0.000 2.656 311 D HA 0.283 4.921 4.640 -0.003 0.000 0.303 311 D C -1.926 174.378 176.300 0.007 0.000 1.199 311 D CA -1.983 52.026 54.000 0.015 0.000 0.797 311 D CB 1.023 41.830 40.800 0.011 0.000 1.170 311 D HN 0.006 nan 8.370 nan 0.000 0.509 312 P HA -0.042 nan 4.420 nan 0.000 0.219 312 P C 0.388 177.690 177.300 0.004 0.000 1.146 312 P CA 1.032 64.135 63.100 0.005 0.000 0.808 312 P CB 0.257 31.962 31.700 0.009 0.000 0.779 313 N N -1.770 116.935 118.700 0.008 0.000 2.270 313 N HA 0.089 4.827 4.740 -0.003 0.000 0.198 313 N C -0.242 175.271 175.510 0.006 0.000 1.117 313 N CA 0.009 53.063 53.050 0.007 0.000 0.845 313 N CB -0.098 38.396 38.487 0.011 0.000 0.980 313 N HN -0.228 nan 8.380 nan 0.000 0.486 314 S N 0.993 116.695 115.700 0.003 0.000 3.614 314 S HA -0.164 4.304 4.470 -0.003 0.000 0.360 314 S C 0.362 174.964 174.600 0.004 0.000 1.023 314 S CA 1.036 59.235 58.200 -0.001 0.000 1.114 314 S CB -1.430 61.767 63.200 -0.005 0.000 0.907 314 S HN 0.772 nan 8.310 nan 0.000 0.470 315 N N -1.437 117.269 118.700 0.010 0.000 2.194 315 N HA 0.219 4.957 4.740 -0.003 0.000 0.231 315 N C -0.349 175.174 175.510 0.022 0.000 1.247 315 N CA -0.202 52.858 53.050 0.016 0.000 0.884 315 N CB -0.259 38.239 38.487 0.019 0.000 1.146 315 N HN 0.384 nan 8.380 nan 0.000 0.516 316 C N 1.891 121.202 119.300 0.018 0.000 2.366 316 C HA 0.643 5.101 4.460 -0.003 0.000 0.345 316 C C -2.235 172.754 174.990 -0.002 0.000 1.209 316 C CA -1.174 57.858 59.018 0.023 0.000 2.050 316 C CB 1.743 29.502 27.740 0.032 0.000 2.359 316 C HN 0.266 nan 8.230 nan 0.000 0.527 317 P HA 0.348 nan 4.420 nan 0.000 0.271 317 P C -0.940 176.321 177.300 -0.065 0.000 1.218 317 P CA 0.295 63.322 63.100 -0.122 0.000 0.780 317 P CB 0.350 31.852 31.700 -0.331 0.000 0.901 318 I N 1.869 122.404 120.570 -0.059 0.000 2.465 318 I HA 0.307 4.476 4.170 -0.003 0.000 0.291 318 I C 0.090 176.243 176.117 0.061 0.000 1.014 318 I CA -0.748 60.560 61.300 0.013 0.000 1.093 318 I CB 1.548 39.547 38.000 -0.001 0.000 1.267 318 I HN 0.422 nan 8.210 nan 0.000 0.431 319 H N 6.474 125.562 119.070 0.031 0.000 2.476 319 H HA 0.573 5.127 4.556 -0.003 0.000 0.328 319 H C -1.070 174.303 175.328 0.075 0.000 1.073 319 H CA -0.377 55.709 56.048 0.063 0.000 1.229 319 H CB 1.114 30.925 29.762 0.083 0.000 1.432 319 H HN 0.428 nan 8.280 nan 0.000 0.477 320 I N 4.298 124.654 120.570 -0.357 0.000 2.312 320 I HA 0.139 4.307 4.170 -0.003 0.000 0.290 320 I C -0.008 175.902 176.117 -0.345 0.000 1.008 320 I CA -0.391 60.776 61.300 -0.221 0.000 1.226 320 I CB 1.483 39.396 38.000 -0.144 0.000 1.371 320 I HN 0.497 nan 8.210 nan 0.000 0.468 321 S N 7.334 122.957 115.700 -0.129 0.000 2.488 321 S HA 0.388 4.856 4.470 -0.003 0.000 0.310 321 S C -0.653 173.763 174.600 -0.306 0.000 1.093 321 S CA -0.602 57.481 58.200 -0.195 0.000 1.129 321 S CB 0.139 63.218 63.200 -0.201 0.000 0.989 321 S HN 0.415 nan 8.310 nan 0.000 0.479 322 L N 5.451 126.511 121.223 -0.272 0.000 2.259 322 L HA 0.537 4.875 4.340 -0.003 0.000 0.288 322 L C -0.396 176.293 176.870 -0.301 0.000 1.051 322 L CA -0.173 54.529 54.840 -0.229 0.000 0.824 322 L CB 0.956 42.921 42.059 -0.156 0.000 1.206 322 L HN 0.412 nan 8.230 nan 0.000 0.429 323 D N 4.059 124.290 120.400 -0.282 0.000 2.316 323 D HA 0.017 4.655 4.640 -0.003 0.000 0.245 323 D C 1.085 177.346 176.300 -0.065 0.000 1.171 323 D CA -0.147 53.729 54.000 -0.207 0.000 0.856 323 D CB 1.147 41.928 40.800 -0.033 0.000 1.090 323 D HN 0.634 nan 8.370 nan 0.000 0.476 324 I N 3.538 124.083 120.570 -0.041 0.000 2.756 324 I HA -0.195 3.974 4.170 -0.003 0.000 0.262 324 I C 1.426 177.568 176.117 0.041 0.000 1.225 324 I CA 1.042 62.340 61.300 -0.004 0.000 1.472 324 I CB -0.173 37.833 38.000 0.010 0.000 1.094 324 I HN 0.423 nan 8.210 nan 0.000 0.454 325 D N -0.652 119.791 120.400 0.071 0.000 2.378 325 D HA -0.136 4.502 4.640 -0.003 0.000 0.227 325 D C 1.956 178.285 176.300 0.048 0.000 1.012 325 D CA 1.035 55.091 54.000 0.094 0.000 0.905 325 D CB -0.760 40.141 40.800 0.169 0.000 0.895 325 D HN 0.452 nan 8.370 nan 0.000 0.532 326 S N -0.547 115.172 115.700 0.032 0.000 2.423 326 S HA -0.054 4.415 4.470 -0.003 0.000 0.231 326 S C 1.040 175.654 174.600 0.023 0.000 1.014 326 S CA 0.096 58.303 58.200 0.012 0.000 0.965 326 S CB -0.629 62.580 63.200 0.016 0.000 0.785 326 S HN 0.118 nan 8.310 nan 0.000 0.495 327 V N 2.859 122.798 119.914 0.041 0.000 2.649 327 V HA 0.269 4.387 4.120 -0.003 0.000 0.292 327 V C 0.307 176.476 176.094 0.124 0.000 1.055 327 V CA -0.772 61.574 62.300 0.076 0.000 1.023 327 V CB 0.908 32.775 31.823 0.073 0.000 0.992 327 V HN 0.356 nan 8.190 nan 0.000 0.480 328 D N 3.323 123.836 120.400 0.188 0.000 2.472 328 D HA -0.066 4.572 4.640 -0.003 0.000 0.237 328 D C 1.346 177.738 176.300 0.153 0.000 1.141 328 D CA 0.265 54.373 54.000 0.181 0.000 0.875 328 D CB 0.511 41.451 40.800 0.234 0.000 1.192 328 D HN 0.556 nan 8.370 nan 0.000 0.450 329 N N 2.449 121.192 118.700 0.072 0.000 2.133 329 N HA -0.203 4.535 4.740 -0.003 0.000 0.193 329 N C 1.511 176.998 175.510 -0.038 0.000 1.012 329 N CA 1.161 54.229 53.050 0.030 0.000 0.871 329 N CB -0.215 38.281 38.487 0.014 0.000 1.011 329 N HN 0.341 nan 8.380 nan 0.000 0.435 330 V N -0.409 119.414 119.914 -0.151 0.000 2.469 330 V HA -0.192 3.926 4.120 -0.003 0.000 0.251 330 V C 1.393 177.171 176.094 -0.526 0.000 1.064 330 V CA 1.586 63.634 62.300 -0.419 0.000 1.066 330 V CB -0.553 30.839 31.823 -0.719 0.000 0.667 330 V HN 0.238 nan 8.190 nan 0.000 0.461 331 F N -0.635 119.349 119.950 0.057 0.000 2.694 331 F HA 0.527 5.052 4.527 -0.003 0.000 0.292 331 F C 1.222 177.060 175.800 0.063 0.000 1.121 331 F CA 0.520 58.566 58.000 0.076 0.000 1.352 331 F CB 0.083 39.162 39.000 0.132 0.000 1.107 331 F HN 0.019 nan 8.300 nan 0.000 0.597 332 A N 1.073 124.010 122.820 0.195 0.000 3.258 332 A HA 0.439 4.757 4.320 -0.003 0.000 0.318 332 A C -1.925 175.722 177.584 0.104 0.000 0.990 332 A CA -0.912 51.207 52.037 0.136 0.000 0.885 332 A CB -0.255 18.820 19.000 0.125 0.000 1.090 332 A HN -0.061 nan 8.150 nan 0.000 0.479 333 P HA -0.035 nan 4.420 nan 0.000 0.229 333 P C 1.015 178.371 177.300 0.095 0.000 1.160 333 P CA 1.147 64.289 63.100 0.070 0.000 0.777 333 P CB 0.141 31.868 31.700 0.044 0.000 0.814 334 G N -0.334 108.550 108.800 0.140 0.000 3.209 334 G HA2 0.317 4.275 3.960 -0.003 0.000 0.274 334 G HA3 0.317 4.275 3.960 -0.003 0.000 0.274 334 G C -0.519 174.494 174.900 0.187 0.000 0.850 334 G CA 0.142 45.348 45.100 0.176 0.000 1.907 334 G HN 0.198 nan 8.290 nan 0.000 0.591 335 T N -0.854 113.773 114.554 0.122 0.000 2.885 335 T HA 0.499 4.847 4.350 -0.003 0.000 0.322 335 T C 1.229 175.986 174.700 0.094 0.000 1.387 335 T CA 0.377 62.547 62.100 0.117 0.000 1.041 335 T CB 1.300 70.249 68.868 0.135 0.000 1.287 335 T HN 0.231 nan 8.240 nan 0.000 0.491 336 G N 0.960 109.818 108.800 0.095 0.000 2.551 336 G HA2 0.206 4.164 3.960 -0.003 0.000 0.216 336 G HA3 0.206 4.164 3.960 -0.003 0.000 0.216 336 G C 0.364 175.323 174.900 0.098 0.000 1.137 336 G CA 0.381 45.531 45.100 0.084 0.000 0.798 336 G HN 0.693 nan 8.290 nan 0.000 0.536 337 T N 1.163 115.794 114.554 0.128 0.000 3.064 337 T HA 0.475 4.823 4.350 -0.003 0.000 0.367 337 T C -0.561 174.265 174.700 0.211 0.000 1.202 337 T CA -0.380 61.801 62.100 0.135 0.000 1.133 337 T CB 1.944 70.839 68.868 0.044 0.000 1.074 337 T HN -0.086 nan 8.240 nan 0.000 0.519 338 V N 2.627 122.632 119.914 0.150 0.000 2.607 338 V HA 0.824 4.942 4.120 -0.003 0.000 0.289 338 V C 0.272 176.436 176.094 0.116 0.000 1.053 338 V CA -0.600 61.775 62.300 0.124 0.000 0.996 338 V CB 1.400 33.272 31.823 0.082 0.000 0.995 338 V HN 0.953 nan 8.190 nan 0.000 0.476 339 A N 4.428 127.287 122.820 0.065 0.000 2.381 339 A HA 0.609 4.927 4.320 -0.003 0.000 0.299 339 A C -0.327 177.262 177.584 0.009 0.000 1.049 339 A CA -0.869 51.181 52.037 0.022 0.000 0.715 339 A CB 0.911 19.876 19.000 -0.059 0.000 1.222 339 A HN 0.789 nan 8.150 nan 0.000 0.428 340 K N 0.630 121.040 120.400 0.017 0.000 2.440 340 K HA 0.334 4.652 4.320 -0.003 0.000 0.270 340 K C 1.046 177.655 176.600 0.016 0.000 0.980 340 K CA 1.258 57.558 56.287 0.022 0.000 0.953 340 K CB 0.251 32.768 32.500 0.029 0.000 0.925 340 K HN 1.795 nan 8.250 nan 0.000 0.497 341 G N 0.951 109.773 108.800 0.037 0.000 2.298 341 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.287 341 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.287 341 G C 0.327 175.250 174.900 0.038 0.000 1.075 341 G CA -0.050 45.079 45.100 0.048 0.000 0.960 341 G HN 0.849 nan 8.290 nan 0.000 0.502 342 G N -1.224 107.610 108.800 0.056 0.000 2.543 342 G HA2 0.653 4.611 3.960 -0.003 0.000 0.290 342 G HA3 0.653 4.611 3.960 -0.003 0.000 0.290 342 G C 0.617 175.565 174.900 0.079 0.000 1.310 342 G CA -1.119 44.013 45.100 0.053 0.000 1.025 342 G HN 0.740 nan 8.290 nan 0.000 0.502 343 L N 1.006 122.264 121.223 0.058 0.000 2.525 343 L HA 0.061 4.399 4.340 -0.003 0.000 0.278 343 L C 0.798 177.710 176.870 0.071 0.000 1.218 343 L CA -0.540 54.327 54.840 0.044 0.000 0.878 343 L CB 0.092 42.154 42.059 0.005 0.000 1.127 343 L HN 0.758 nan 8.230 nan 0.000 0.492 344 N N 1.350 120.069 118.700 0.032 0.000 2.405 344 N HA -0.016 4.723 4.740 -0.003 0.000 0.269 344 N C 0.636 175.925 175.510 -0.368 0.000 1.249 344 N CA -0.383 52.632 53.050 -0.058 0.000 0.974 344 N CB 0.169 38.691 38.487 0.059 0.000 1.204 344 N HN 0.526 nan 8.380 nan 0.000 0.565 345 Y N -0.258 119.384 120.300 -1.096 0.000 2.145 345 Y HA -0.102 4.447 4.550 -0.003 0.000 0.286 345 Y C 2.163 177.830 175.900 -0.389 0.000 1.145 345 Y CA 1.639 59.219 58.100 -0.866 0.000 1.148 345 Y CB 0.009 37.790 38.460 -1.132 0.000 0.981 345 Y HN 0.476 nan 8.280 nan 0.000 0.507 346 R N 0.211 120.632 120.500 -0.133 0.000 2.081 346 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 346 R C 2.217 178.433 176.300 -0.141 0.000 1.131 346 R CA 1.879 57.924 56.100 -0.091 0.000 0.960 346 R CB -0.239 30.060 30.300 -0.001 0.000 0.856 346 R HN 0.500 nan 8.270 nan 0.000 0.436 347 E N 0.272 120.398 120.200 -0.123 0.000 2.047 347 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 347 E C 1.894 178.425 176.600 -0.116 0.000 0.987 347 E CA 1.084 57.433 56.400 -0.084 0.000 0.799 347 E CB -0.124 29.551 29.700 -0.042 0.000 0.752 347 E HN 0.162 nan 8.360 nan 0.000 0.449 348 I N 1.843 122.312 120.570 -0.169 0.000 2.315 348 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 348 I C 1.657 177.655 176.117 -0.199 0.000 1.117 348 I CA 1.276 62.477 61.300 -0.164 0.000 1.404 348 I CB -0.220 37.680 38.000 -0.165 0.000 1.071 348 I HN 0.043 nan 8.210 nan 0.000 0.419 349 N N 0.299 118.820 118.700 -0.298 0.000 2.120 349 N HA -0.185 4.553 4.740 -0.003 0.000 0.188 349 N C 1.902 177.317 175.510 -0.158 0.000 1.024 349 N CA 1.624 54.511 53.050 -0.271 0.000 0.852 349 N CB -0.373 37.874 38.487 -0.399 0.000 1.003 349 N HN 0.311 nan 8.380 nan 0.000 0.424 350 L N 1.487 122.634 121.223 -0.127 0.000 2.046 350 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 350 L C 2.156 179.004 176.870 -0.038 0.000 1.077 350 L CA 1.176 55.979 54.840 -0.063 0.000 0.747 350 L CB -0.896 41.144 42.059 -0.031 0.000 0.896 350 L HN 0.076 nan 8.230 nan 0.000 0.432 351 L N -0.949 120.242 121.223 -0.053 0.000 2.012 351 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 351 L C 2.302 179.137 176.870 -0.058 0.000 1.073 351 L CA 1.962 56.773 54.840 -0.048 0.000 0.748 351 L CB -0.591 41.434 42.059 -0.056 0.000 0.891 351 L HN 0.266 nan 8.230 nan 0.000 0.431 352 M N -0.462 119.092 119.600 -0.077 0.000 2.175 352 M HA -0.178 4.300 4.480 -0.003 0.000 0.264 352 M C 2.246 178.504 176.300 -0.070 0.000 1.063 352 M CA 1.660 56.912 55.300 -0.081 0.000 1.119 352 M CB -1.147 31.396 32.600 -0.096 0.000 1.377 352 M HN 0.383 nan 8.290 nan 0.000 0.415 353 K N 0.622 120.986 120.400 -0.061 0.000 2.026 353 K HA -0.158 4.161 4.320 -0.003 0.000 0.208 353 K C 1.808 178.391 176.600 -0.027 0.000 1.048 353 K CA 1.288 57.547 56.287 -0.046 0.000 0.929 353 K CB 0.000 32.470 32.500 -0.051 0.000 0.713 353 K HN 0.096 nan 8.250 nan 0.000 0.439 354 I N 1.829 122.393 120.570 -0.009 0.000 2.208 354 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 354 I C 2.358 178.459 176.117 -0.027 0.000 1.097 354 I CA 1.309 62.614 61.300 0.008 0.000 1.363 354 I CB -1.089 36.926 38.000 0.024 0.000 1.051 354 I HN 0.273 nan 8.210 nan 0.000 0.413 355 L N 0.558 121.753 121.223 -0.047 0.000 2.056 355 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 355 L C 2.784 179.615 176.870 -0.064 0.000 1.078 355 L CA 1.267 56.073 54.840 -0.057 0.000 0.749 355 L CB -0.676 41.345 42.059 -0.064 0.000 0.901 355 L HN 0.179 nan 8.230 nan 0.000 0.433 356 A N -0.046 122.732 122.820 -0.071 0.000 1.940 356 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 356 A C 2.111 179.670 177.584 -0.042 0.000 1.176 356 A CA 1.767 53.758 52.037 -0.076 0.000 0.631 356 A CB -0.446 18.513 19.000 -0.068 0.000 0.814 356 A HN 0.477 nan 8.150 nan 0.000 0.446 357 E N -0.541 119.643 120.200 -0.026 0.000 2.418 357 E HA -0.084 4.264 4.350 -0.003 0.000 0.197 357 E C 1.962 178.555 176.600 -0.013 0.000 1.026 357 E CA 0.985 57.378 56.400 -0.011 0.000 0.862 357 E CB -0.226 29.474 29.700 0.001 0.000 0.799 357 E HN 0.886 nan 8.360 nan 0.000 0.518 358 T N -0.739 113.801 114.554 -0.023 0.000 2.915 358 T HA -0.136 4.212 4.350 -0.003 0.000 0.269 358 T C 1.094 175.782 174.700 -0.020 0.000 1.071 358 T CA 0.561 62.647 62.100 -0.023 0.000 1.132 358 T CB -0.010 68.839 68.868 -0.031 0.000 0.878 358 T HN -0.068 nan 8.240 nan 0.000 0.479 359 K N 0.136 120.522 120.400 -0.023 0.000 3.341 359 K HA -0.173 4.145 4.320 -0.003 0.000 0.305 359 K C 0.670 177.257 176.600 -0.021 0.000 1.270 359 K CA 1.050 57.327 56.287 -0.017 0.000 0.897 359 K CB -1.668 30.827 32.500 -0.008 0.000 1.264 359 K HN 0.595 nan 8.250 nan 0.000 0.468 360 R N 0.038 120.518 120.500 -0.034 0.000 2.508 360 R HA 0.163 4.501 4.340 -0.003 0.000 0.300 360 R C 0.224 176.489 176.300 -0.058 0.000 0.970 360 R CA -0.207 55.869 56.100 -0.039 0.000 1.102 360 R CB 0.872 31.153 30.300 -0.031 0.000 1.246 360 R HN -0.133 nan 8.270 nan 0.000 0.539 361 V N 2.624 122.499 119.914 -0.066 0.000 2.479 361 V HA -0.025 4.094 4.120 -0.003 0.000 0.281 361 V C 1.450 177.550 176.094 0.010 0.000 1.031 361 V CA 0.210 62.475 62.300 -0.059 0.000 1.038 361 V CB 1.299 33.044 31.823 -0.130 0.000 0.981 361 V HN 0.125 nan 8.190 nan 0.000 0.478 362 V N 1.923 121.868 119.914 0.051 0.000 3.379 362 V HA 0.364 4.483 4.120 -0.003 0.000 0.249 362 V C 0.626 176.919 176.094 0.331 0.000 1.184 362 V CA 0.815 63.183 62.300 0.114 0.000 1.106 362 V CB 0.308 31.913 31.823 -0.363 0.000 0.826 362 V HN 0.823 nan 8.190 nan 0.000 0.465 363 S N -0.192 115.677 115.700 0.283 0.000 2.596 363 S HA 0.807 5.276 4.470 -0.003 0.000 0.270 363 S C -1.034 173.543 174.600 -0.039 0.000 1.155 363 S CA -0.520 57.769 58.200 0.149 0.000 0.827 363 S CB 2.368 65.729 63.200 0.268 0.000 1.130 363 S HN 0.564 nan 8.310 nan 0.000 0.467 364 M N 1.637 121.112 119.600 -0.208 0.000 2.365 364 M HA 0.432 4.911 4.480 -0.003 0.000 0.288 364 M C -2.498 173.681 176.300 -0.203 0.000 1.152 364 M CA -0.313 54.800 55.300 -0.311 0.000 0.948 364 M CB 1.932 34.523 32.600 -0.015 0.000 1.729 364 M HN 0.788 nan 8.290 nan 0.000 0.487 365 D N 4.572 124.854 120.400 -0.196 0.000 2.168 365 D HA 0.468 5.106 4.640 -0.003 0.000 0.246 365 D C -1.195 175.018 176.300 -0.145 0.000 1.050 365 D CA -0.196 53.753 54.000 -0.085 0.000 0.857 365 D CB 2.658 43.444 40.800 -0.023 0.000 1.169 365 D HN 0.637 nan 8.370 nan 0.000 0.453 366 L N 2.543 123.698 121.223 -0.114 0.000 2.345 366 L HA 0.352 4.691 4.340 -0.003 0.000 0.274 366 L C -0.761 176.046 176.870 -0.104 0.000 0.999 366 L CA -0.593 54.174 54.840 -0.122 0.000 0.849 366 L CB 1.108 43.115 42.059 -0.087 0.000 1.220 366 L HN 0.241 nan 8.230 nan 0.000 0.422 367 V N 0.940 120.746 119.914 -0.180 0.000 3.074 367 V HA 0.702 4.820 4.120 -0.003 0.000 0.314 367 V C -0.007 176.041 176.094 -0.078 0.000 1.117 367 V CA -0.511 61.694 62.300 -0.157 0.000 1.014 367 V CB 1.849 33.466 31.823 -0.343 0.000 1.057 367 V HN 0.797 nan 8.190 nan 0.000 0.438 368 E N -1.054 119.148 120.200 0.004 0.000 3.628 368 E HA -0.245 4.103 4.350 -0.003 0.000 0.309 368 E C -0.359 176.313 176.600 0.121 0.000 0.839 368 E CA 1.229 57.669 56.400 0.066 0.000 1.123 368 E CB -1.732 28.015 29.700 0.079 0.000 1.568 368 E HN 1.080 nan 8.360 nan 0.000 0.440 369 Y N 2.661 122.951 120.300 -0.017 0.000 2.496 369 Y HA 0.282 4.830 4.550 -0.003 0.000 0.334 369 Y C 0.178 176.078 175.900 -0.001 0.000 1.080 369 Y CA -0.724 57.371 58.100 -0.008 0.000 1.355 369 Y CB 0.432 38.880 38.460 -0.020 0.000 1.193 369 Y HN -0.100 nan 8.280 nan 0.000 0.523 370 N N 8.913 127.486 118.700 -0.211 0.000 2.626 370 N HA 0.323 5.061 4.740 -0.003 0.000 0.249 370 N C -2.428 172.828 175.510 -0.424 0.000 1.021 370 N CA -2.405 50.456 53.050 -0.316 0.000 0.886 370 N CB 1.725 40.152 38.487 -0.099 0.000 1.149 370 N HN 0.312 nan 8.380 nan 0.000 0.517 371 P HA -0.139 nan 4.420 nan 0.000 0.218 371 P C 1.320 178.535 177.300 -0.141 0.000 1.148 371 P CA 1.226 64.076 63.100 -0.416 0.000 0.822 371 P CB 0.260 31.743 31.700 -0.362 0.000 0.784 372 S N -1.475 114.145 115.700 -0.133 0.000 2.447 372 S HA -0.077 4.391 4.470 -0.003 0.000 0.233 372 S C 1.575 176.156 174.600 -0.031 0.000 1.006 372 S CA 0.900 59.060 58.200 -0.065 0.000 0.957 372 S CB -0.978 62.185 63.200 -0.063 0.000 0.773 372 S HN -0.054 nan 8.310 nan 0.000 0.507 373 L N 1.390 122.597 121.223 -0.025 0.000 2.607 373 L HA 0.466 4.805 4.340 -0.003 0.000 0.228 373 L C 0.489 177.384 176.870 0.041 0.000 1.123 373 L CA 0.236 55.082 54.840 0.010 0.000 0.890 373 L CB -0.749 41.322 42.059 0.020 0.000 1.103 373 L HN 0.287 nan 8.230 nan 0.000 0.468 374 D N 0.060 120.495 120.400 0.057 0.000 2.354 374 D HA 0.314 4.952 4.640 -0.003 0.000 0.247 374 D C -0.062 176.278 176.300 0.066 0.000 1.138 374 D CA 0.055 54.117 54.000 0.104 0.000 0.958 374 D CB 1.256 42.173 40.800 0.196 0.000 1.144 374 D HN 0.160 nan 8.370 nan 0.000 0.458 375 E N -0.457 119.781 120.200 0.064 0.000 2.423 375 E HA 0.549 4.897 4.350 -0.003 0.000 0.269 375 E C -0.964 175.659 176.600 0.039 0.000 0.948 375 E CA -1.077 55.346 56.400 0.039 0.000 0.802 375 E CB 1.825 31.540 29.700 0.024 0.000 1.339 375 E HN 0.162 nan 8.360 nan 0.000 0.445 376 V N -0.068 119.861 119.914 0.025 0.000 2.769 376 V HA 0.218 4.336 4.120 -0.003 0.000 0.312 376 V C 0.249 176.351 176.094 0.013 0.000 1.058 376 V CA -0.604 61.709 62.300 0.022 0.000 0.952 376 V CB 1.527 33.360 31.823 0.018 0.000 1.019 376 V HN 0.705 nan 8.190 nan 0.000 0.445 377 D N 0.680 121.088 120.400 0.013 0.000 2.146 377 D HA 0.019 4.657 4.640 -0.003 0.000 0.209 377 D C 0.838 177.140 176.300 0.003 0.000 0.973 377 D CA 1.172 55.175 54.000 0.005 0.000 0.860 377 D CB 0.558 41.361 40.800 0.006 0.000 1.015 377 D HN 0.449 nan 8.370 nan 0.000 0.465 378 K N 0.566 120.970 120.400 0.006 0.000 3.430 378 K HA 0.166 4.485 4.320 -0.003 0.000 0.275 378 K C -0.488 176.118 176.600 0.010 0.000 0.982 378 K CA -0.554 55.738 56.287 0.010 0.000 1.580 378 K CB -0.001 32.506 32.500 0.012 0.000 3.291 378 K HN -0.337 nan 8.250 nan 0.000 0.986 379 K N 1.749 122.155 120.400 0.010 0.000 2.434 379 K HA -0.035 4.283 4.320 -0.003 0.000 0.266 379 K C -0.424 176.186 176.600 0.017 0.000 1.096 379 K CA 0.454 56.747 56.287 0.009 0.000 1.182 379 K CB -0.839 31.663 32.500 0.005 0.000 0.813 379 K HN 0.363 nan 8.250 nan 0.000 0.490 380 V N 1.232 121.159 119.914 0.021 0.000 3.103 380 V HA 0.201 4.320 4.120 -0.003 0.000 0.318 380 V C 1.704 177.837 176.094 0.064 0.000 1.114 380 V CA -0.734 61.593 62.300 0.044 0.000 1.020 380 V CB 1.590 33.434 31.823 0.034 0.000 1.085 380 V HN 0.878 nan 8.190 nan 0.000 0.446 381 H N 1.839 120.912 119.070 0.006 0.000 2.387 381 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 381 H C 1.931 177.272 175.328 0.022 0.000 1.099 381 H CA 2.572 58.627 56.048 0.013 0.000 1.315 381 H CB -0.275 29.493 29.762 0.010 0.000 1.380 381 H HN 0.967 nan 8.280 nan 0.000 0.513 382 G N 0.408 109.288 108.800 0.134 0.000 2.535 382 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.218 382 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.218 382 G C 0.259 175.190 174.900 0.052 0.000 1.122 382 G CA 0.282 45.442 45.100 0.100 0.000 0.769 382 G HN 0.368 nan 8.290 nan 0.000 0.549 383 D N 0.776 121.183 120.400 0.011 0.000 2.545 383 D HA 0.167 4.805 4.640 -0.003 0.000 0.227 383 D C 1.501 177.781 176.300 -0.033 0.000 1.150 383 D CA 0.285 54.289 54.000 0.005 0.000 1.046 383 D CB 0.711 41.510 40.800 -0.002 0.000 1.098 383 D HN 0.366 nan 8.370 nan 0.000 0.502 384 S N 0.115 115.809 115.700 -0.010 0.000 2.505 384 S HA 0.092 4.560 4.470 -0.003 0.000 0.216 384 S C 1.014 175.593 174.600 -0.035 0.000 1.018 384 S CA -0.387 57.791 58.200 -0.036 0.000 0.911 384 S CB 0.244 63.439 63.200 -0.008 0.000 0.818 384 S HN 0.229 nan 8.310 nan 0.000 0.497 385 L N 2.165 123.346 121.223 -0.069 0.000 2.492 385 L HA 0.214 4.552 4.340 -0.003 0.000 0.280 385 L C -2.121 174.690 176.870 -0.099 0.000 1.240 385 L CA -1.565 53.178 54.840 -0.161 0.000 0.831 385 L CB -0.136 41.751 42.059 -0.286 0.000 1.100 385 L HN 0.035 nan 8.230 nan 0.000 0.505 386 P HA 0.136 nan 4.420 nan 0.000 0.237 386 P C -0.652 176.613 177.300 -0.059 0.000 1.701 386 P CA 0.538 63.605 63.100 -0.056 0.000 0.955 386 P CB -0.396 31.281 31.700 -0.038 0.000 1.937 387 I N 0.544 121.076 120.570 -0.062 0.000 2.392 387 I HA 0.151 4.320 4.170 -0.003 0.000 0.295 387 I C 0.579 176.673 176.117 -0.038 0.000 0.985 387 I CA -1.469 59.798 61.300 -0.055 0.000 1.221 387 I CB 1.132 39.096 38.000 -0.060 0.000 1.366 387 I HN -0.120 nan 8.210 nan 0.000 0.467 388 L N 5.733 126.937 121.223 -0.032 0.000 2.653 388 L HA -0.118 4.220 4.340 -0.003 0.000 0.288 388 L C -0.041 176.820 176.870 -0.016 0.000 1.243 388 L CA 0.767 55.595 54.840 -0.021 0.000 0.906 388 L CB -0.584 41.465 42.059 -0.017 0.000 1.154 388 L HN 0.459 nan 8.230 nan 0.000 0.498 389 D N 4.498 124.890 120.400 -0.013 0.000 2.488 389 D HA 0.023 4.662 4.640 -0.003 0.000 0.238 389 D C 0.903 177.201 176.300 -0.003 0.000 1.138 389 D CA 0.587 54.582 54.000 -0.009 0.000 0.873 389 D CB 0.174 40.969 40.800 -0.007 0.000 1.183 389 D HN 0.542 nan 8.370 nan 0.000 0.458 390 N N -0.355 118.346 118.700 0.001 0.000 2.782 390 N HA -0.190 4.549 4.740 -0.003 0.000 0.251 390 N C -0.439 175.077 175.510 0.010 0.000 1.101 390 N CA 0.917 53.971 53.050 0.006 0.000 0.764 390 N CB -1.616 36.875 38.487 0.006 0.000 1.122 390 N HN 0.546 nan 8.380 nan 0.000 0.561 391 A N 0.245 123.070 122.820 0.008 0.000 2.507 391 A HA 0.390 4.708 4.320 -0.003 0.000 0.235 391 A C 1.207 178.807 177.584 0.026 0.000 1.070 391 A CA 0.613 52.659 52.037 0.015 0.000 0.768 391 A CB 0.079 19.081 19.000 0.004 0.000 1.011 391 A HN 0.511 nan 8.150 nan 0.000 0.502 392 T N -0.418 114.163 114.554 0.045 0.000 2.903 392 T HA 0.174 4.522 4.350 -0.003 0.000 0.314 392 T C 0.978 175.708 174.700 0.049 0.000 1.078 392 T CA 0.356 62.492 62.100 0.060 0.000 1.114 392 T CB 0.559 69.485 68.868 0.097 0.000 0.987 392 T HN 0.791 nan 8.240 nan 0.000 0.548 393 K N 0.999 121.431 120.400 0.053 0.000 2.155 393 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 393 K C 1.862 178.481 176.600 0.032 0.000 1.052 393 K CA 1.063 57.380 56.287 0.051 0.000 0.948 393 K CB -0.643 31.898 32.500 0.069 0.000 0.728 393 K HN 0.580 nan 8.250 nan 0.000 0.448 394 T N 0.886 115.451 114.554 0.018 0.000 2.812 394 T HA -0.020 4.328 4.350 -0.003 0.000 0.264 394 T C 2.067 176.534 174.700 -0.389 0.000 1.042 394 T CA 1.236 63.287 62.100 -0.083 0.000 1.140 394 T CB -0.489 68.403 68.868 0.040 0.000 0.870 394 T HN 0.550 nan 8.240 nan 0.000 0.445 395 G N 1.762 110.306 108.800 -0.427 0.000 2.421 395 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.216 395 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.216 395 G C 1.487 176.222 174.900 -0.276 0.000 1.171 395 G CA 1.179 45.942 45.100 -0.562 0.000 0.775 395 G HN 0.509 nan 8.290 nan 0.000 0.543 396 K N -0.218 120.106 120.400 -0.127 0.000 2.097 396 K HA -0.039 4.280 4.320 -0.003 0.000 0.206 396 K C 2.384 178.942 176.600 -0.069 0.000 1.049 396 K CA 1.222 57.466 56.287 -0.071 0.000 0.933 396 K CB -0.265 32.227 32.500 -0.012 0.000 0.717 396 K HN 0.252 nan 8.250 nan 0.000 0.442 397 L N 1.259 122.443 121.223 -0.064 0.000 2.056 397 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 397 L C 2.078 178.872 176.870 -0.127 0.000 1.078 397 L CA 1.652 56.466 54.840 -0.044 0.000 0.749 397 L CB -0.782 41.279 42.059 0.003 0.000 0.901 397 L HN 0.325 nan 8.230 nan 0.000 0.433 398 C N -0.438 118.734 119.300 -0.214 0.000 2.398 398 C HA -0.217 4.241 4.460 -0.003 0.000 0.276 398 C C 2.784 177.675 174.990 -0.165 0.000 1.222 398 C CA 1.227 60.111 59.018 -0.222 0.000 1.746 398 C CB -1.210 26.322 27.740 -0.347 0.000 2.039 398 C HN 0.591 nan 8.230 nan 0.000 0.470 399 L N 0.287 121.415 121.223 -0.158 0.000 2.093 399 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 399 L C 2.698 179.490 176.870 -0.131 0.000 1.085 399 L CA 1.733 56.492 54.840 -0.136 0.000 0.755 399 L CB -0.835 41.148 42.059 -0.127 0.000 0.904 399 L HN 0.491 nan 8.230 nan 0.000 0.435 400 E N 0.639 120.776 120.200 -0.105 0.000 2.106 400 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 400 E C 2.323 178.885 176.600 -0.063 0.000 0.984 400 E CA 0.871 57.228 56.400 -0.071 0.000 0.806 400 E CB 0.074 29.773 29.700 -0.000 0.000 0.750 400 E HN 0.486 nan 8.360 nan 0.000 0.458 401 L N 0.420 121.583 121.223 -0.099 0.000 2.109 401 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 401 L C 2.468 179.280 176.870 -0.098 0.000 1.086 401 L CA 0.552 55.329 54.840 -0.106 0.000 0.760 401 L CB -0.251 41.733 42.059 -0.125 0.000 0.910 401 L HN 0.207 nan 8.230 nan 0.000 0.437 402 I N 0.181 120.687 120.570 -0.106 0.000 2.226 402 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 402 I C 2.821 178.855 176.117 -0.138 0.000 1.100 402 I CA 1.181 62.416 61.300 -0.109 0.000 1.374 402 I CB -0.404 37.532 38.000 -0.107 0.000 1.057 402 I HN 0.194 nan 8.210 nan 0.000 0.413 403 A N 0.811 123.553 122.820 -0.130 0.000 1.908 403 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 403 A C 2.365 179.949 177.584 0.000 0.000 1.181 403 A CA 1.360 53.325 52.037 -0.121 0.000 0.627 403 A CB -0.448 18.402 19.000 -0.250 0.000 0.818 403 A HN 0.243 nan 8.150 nan 0.000 0.445 404 R N -0.373 120.146 120.500 0.032 0.000 2.096 404 R HA -0.122 4.216 4.340 -0.003 0.000 0.240 404 R C 2.066 178.331 176.300 -0.058 0.000 1.139 404 R CA 1.571 57.683 56.100 0.020 0.000 0.952 404 R CB -1.446 28.837 30.300 -0.029 0.000 0.854 404 R HN 0.436 nan 8.270 nan 0.000 0.436 405 V N 1.589 121.428 119.914 -0.124 0.000 2.594 405 V HA -0.146 3.972 4.120 -0.003 0.000 0.253 405 V C 2.091 178.000 176.094 -0.307 0.000 1.069 405 V CA 1.256 63.431 62.300 -0.208 0.000 1.082 405 V CB -0.392 31.295 31.823 -0.227 0.000 0.680 405 V HN 0.218 nan 8.190 nan 0.000 0.469 406 L N 0.373 121.399 121.223 -0.329 0.000 2.645 406 L HA 0.364 4.702 4.340 -0.003 0.000 0.234 406 L C 1.587 178.476 176.870 0.031 0.000 1.165 406 L CA 0.752 55.332 54.840 -0.434 0.000 0.944 406 L CB -0.410 41.157 42.059 -0.820 0.000 1.149 406 L HN 0.508 nan 8.230 nan 0.000 0.446 407 G N -1.130 107.697 108.800 0.045 0.000 2.176 407 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.232 407 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.232 407 G C 0.083 175.064 174.900 0.135 0.000 0.986 407 G CA -0.474 44.694 45.100 0.113 0.000 0.643 407 G HN 0.266 nan 8.290 nan 0.000 0.522 408 Y N 2.296 122.590 120.300 -0.011 0.000 2.650 408 Y HA 0.499 5.047 4.550 -0.003 0.000 0.331 408 Y C 0.146 176.037 175.900 -0.017 0.000 1.165 408 Y CA 0.092 58.186 58.100 -0.009 0.000 1.473 408 Y CB 0.672 39.115 38.460 -0.029 0.000 1.224 408 Y HN 0.213 nan 8.280 nan 0.000 0.533 409 D N 4.081 124.265 120.400 -0.360 0.000 2.552 409 D HA 0.292 4.930 4.640 -0.003 0.000 0.239 409 D C 0.798 176.852 176.300 -0.409 0.000 1.139 409 D CA -0.523 53.281 54.000 -0.328 0.000 0.914 409 D CB 1.453 42.169 40.800 -0.140 0.000 1.461 409 D HN 0.566 nan 8.370 nan 0.000 0.462 410 I N 0.367 120.769 120.570 -0.279 0.000 2.202 410 I HA -0.084 4.084 4.170 -0.003 0.000 0.242 410 I C 1.299 177.334 176.117 -0.136 0.000 1.091 410 I CA 0.956 62.129 61.300 -0.212 0.000 1.368 410 I CB 0.143 38.065 38.000 -0.130 0.000 1.058 410 I HN 0.181 nan 8.210 nan 0.000 0.410 411 V N 0.000 119.853 119.914 -0.102 0.000 2.409 411 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 411 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 411 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 411 V HN 0.000 nan 8.190 nan 0.000 0.556