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 3lrk_1_A DATA FIRST_RESID 19 DATA SEQUENCE VSPSYNGLGL TPQMGWDNWN TFAcDVSEQL LLDTADRISD LGLKDMGYKY DATA SEQUENCE IILDDcWSSG RDSDGFLVAD EQKFPNGMGH VADHLHNNSF LFGMYSSAGE DATA SEQUENCE YTcAGYPGSL GREEEDAQFF ANNRVDYLKY DNcYNKGQFG TPEISYHRYK DATA SEQUENCE AMSDALNKTG RPVFYSLCNW GQDLTFYWGS GIANSWRMSG DVTAEFTRPD DATA SEQUENCE SRcPcDGDEY DcKYAGFHcS IMNILNKAAP MGQNAGVGGW NDLDNLEVGV DATA SEQUENCE GNLTDDEEKA HFSMWAMVKS PLIIGANVNN LKASSYSIYS QASVIAINQD DATA SEQUENCE SNGIPATRVW RYYVSDTDEY GQGEIQMWSG PLDNGDQVVA LLNGGSVSRP DATA SEQUENCE MNTTLEEIFF DSNLGSKKLT STWDIYDLWA NRVDNSTASA ILGRNKTATG DATA SEQUENCE ILYNATEQSY KDGLSKNDTR LFGQKIGSLS PNAILNTTVP AHGIAFYRLR DATA SEQUENCE PS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.098 176.094 0.007 0.000 1.182 19 V CA 0.000 62.303 62.300 0.006 0.000 1.235 19 V CB 0.000 31.830 31.823 0.011 0.000 1.184 20 S N 1.673 117.373 115.700 0.000 0.000 2.547 20 S HA 0.899 5.364 4.470 -0.008 0.000 0.270 20 S C -3.189 171.415 174.600 0.007 0.000 1.150 20 S CA -1.006 57.200 58.200 0.010 0.000 0.850 20 S CB 2.084 65.294 63.200 0.017 0.000 1.118 20 S HN 0.958 nan 8.310 nan 0.000 0.461 21 P HA 0.255 nan 4.420 nan 0.000 0.272 21 P C -0.002 177.314 177.300 0.028 0.000 1.230 21 P CA -0.201 62.910 63.100 0.019 0.000 0.788 21 P CB 0.476 32.190 31.700 0.023 0.000 0.949 22 S N 1.002 116.711 115.700 0.016 0.000 2.563 22 S HA -0.072 4.393 4.470 -0.008 0.000 0.294 22 S C 1.332 175.964 174.600 0.053 0.000 1.279 22 S CA -0.310 57.906 58.200 0.027 0.000 1.069 22 S CB -0.410 62.788 63.200 -0.005 0.000 0.828 22 S HN 0.515 nan 8.310 nan 0.000 0.497 23 Y N 4.878 125.166 120.300 -0.020 0.000 2.333 23 Y HA -0.058 4.487 4.550 -0.008 0.000 0.290 23 Y C 1.381 177.279 175.900 -0.004 0.000 1.144 23 Y CA 1.715 59.814 58.100 -0.001 0.000 1.228 23 Y CB -0.223 38.248 38.460 0.019 0.000 0.985 23 Y HN 0.762 nan 8.280 nan 0.000 0.542 24 N N -0.972 117.274 118.700 -0.756 0.000 2.160 24 N HA 0.222 4.957 4.740 -0.008 0.000 0.226 24 N C 1.243 176.572 175.510 -0.302 0.000 1.256 24 N CA 0.353 52.996 53.050 -0.678 0.000 0.890 24 N CB 0.551 38.414 38.487 -1.041 0.000 1.116 24 N HN 0.523 nan 8.380 nan 0.000 0.517 25 G N 0.357 109.047 108.800 -0.183 0.000 2.199 25 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.254 25 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.254 25 G C -0.234 174.655 174.900 -0.019 0.000 0.982 25 G CA 0.620 45.678 45.100 -0.069 0.000 0.632 25 G HN 0.319 nan 8.290 nan 0.000 0.529 26 L N -0.464 120.726 121.223 -0.054 0.000 2.440 26 L HA 0.649 4.984 4.340 -0.008 0.000 0.262 26 L C 1.834 178.736 176.870 0.054 0.000 1.072 26 L CA -0.114 54.752 54.840 0.044 0.000 0.798 26 L CB 0.919 43.005 42.059 0.045 0.000 1.307 26 L HN 0.988 nan 8.230 nan 0.000 0.475 27 G N 0.371 109.322 108.800 0.252 0.000 2.249 27 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.273 27 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.273 27 G C 0.639 175.838 174.900 0.498 0.000 1.036 27 G CA 0.448 45.817 45.100 0.448 0.000 0.824 27 G HN 0.506 nan 8.290 nan 0.000 0.504 28 L N -0.209 121.228 121.223 0.358 0.000 2.191 28 L HA 0.076 4.411 4.340 -0.008 0.000 0.212 28 L C 1.907 179.045 176.870 0.446 0.000 1.103 28 L CA 1.709 56.739 54.840 0.316 0.000 0.769 28 L CB -0.641 41.538 42.059 0.201 0.000 0.908 28 L HN 0.677 nan 8.230 nan 0.000 0.438 29 T N -4.555 110.233 114.554 0.389 0.000 2.887 29 T HA 0.517 4.862 4.350 -0.008 0.000 0.292 29 T C -2.792 171.870 174.700 -0.064 0.000 1.087 29 T CA -2.216 59.970 62.100 0.143 0.000 1.009 29 T CB 1.971 70.840 68.868 0.002 0.000 1.203 29 T HN -0.327 nan 8.240 nan 0.000 0.518 30 P HA 0.125 nan 4.420 nan 0.000 0.269 30 P C -0.120 177.071 177.300 -0.181 0.000 1.209 30 P CA -0.375 62.279 63.100 -0.743 0.000 0.776 30 P CB 0.357 31.500 31.700 -0.928 0.000 0.876 31 Q N 3.158 122.939 119.800 -0.033 0.000 2.394 31 Q HA 0.277 4.612 4.340 -0.008 0.000 0.248 31 Q C -0.856 175.130 176.000 -0.023 0.000 0.992 31 Q CA 0.475 56.250 55.803 -0.047 0.000 0.888 31 Q CB 0.511 28.975 28.738 -0.457 0.000 1.257 31 Q HN 0.437 nan 8.270 nan 0.000 0.462 32 M N 0.624 120.266 119.600 0.071 0.000 2.457 32 M HA 0.762 5.237 4.480 -0.008 0.000 0.300 32 M C -0.179 176.262 176.300 0.235 0.000 1.141 32 M CA -0.323 55.012 55.300 0.058 0.000 0.901 32 M CB 2.850 35.324 32.600 -0.209 0.000 1.687 32 M HN 1.021 nan 8.290 nan 0.000 0.449 33 G N 0.916 109.940 108.800 0.373 0.000 2.498 33 G HA2 0.379 4.334 3.960 -0.008 0.000 0.181 33 G HA3 0.379 4.334 3.960 -0.008 0.000 0.181 33 G C -2.913 172.232 174.900 0.407 0.000 1.169 33 G CA -0.608 44.729 45.100 0.395 0.000 0.992 33 G HN 0.786 nan 8.290 nan 0.000 0.490 34 W N 0.842 122.185 121.300 0.071 0.000 3.296 34 W HA 0.663 5.317 4.660 -0.009 0.000 0.314 34 W C -2.227 174.308 176.519 0.027 0.000 1.238 34 W CA -0.560 56.798 57.345 0.023 0.000 1.193 34 W CB 2.084 31.522 29.460 -0.037 0.000 1.383 34 W HN 0.591 nan 8.180 nan 0.000 0.545 35 D N 2.834 122.743 120.400 -0.817 0.000 2.780 35 D HA 0.142 4.777 4.640 -0.008 0.000 0.242 35 D C 0.412 175.906 176.300 -1.343 0.000 1.135 35 D CA -0.345 53.170 54.000 -0.808 0.000 0.859 35 D CB 1.688 42.321 40.800 -0.279 0.000 1.530 35 D HN 0.645 nan 8.370 nan 0.000 0.493 36 N N 2.955 120.999 118.700 -1.094 0.000 2.515 36 N HA -0.084 4.652 4.740 -0.008 0.000 0.185 36 N C 1.625 177.128 175.510 -0.012 0.000 1.109 36 N CA 0.051 52.738 53.050 -0.604 0.000 0.903 36 N CB -0.037 38.340 38.487 -0.183 0.000 0.969 36 N HN 0.480 nan 8.380 nan 0.000 0.450 37 W N 1.898 123.090 121.300 -0.180 0.000 2.353 37 W HA -0.143 4.513 4.660 -0.007 0.000 0.319 37 W C 0.927 177.441 176.519 -0.009 0.000 1.207 37 W CA 1.347 58.659 57.345 -0.056 0.000 1.291 37 W CB -0.511 28.903 29.460 -0.077 0.000 1.159 37 W HN 0.124 nan 8.180 nan 0.000 0.478 38 N N -0.117 118.597 118.700 0.023 0.000 2.184 38 N HA -0.196 4.539 4.740 -0.008 0.000 0.190 38 N C 1.573 176.975 175.510 -0.181 0.000 1.011 38 N CA 3.056 56.076 53.050 -0.049 0.000 0.867 38 N CB -0.826 37.686 38.487 0.043 0.000 0.993 38 N HN 0.386 nan 8.380 nan 0.000 0.433 39 T N -4.906 109.541 114.554 -0.177 0.000 2.959 39 T HA 0.250 4.595 4.350 -0.008 0.000 0.254 39 T C 1.196 175.496 174.700 -0.667 0.000 1.003 39 T CA -0.158 61.725 62.100 -0.363 0.000 0.950 39 T CB -0.140 68.538 68.868 -0.316 0.000 1.090 39 T HN 0.053 nan 8.240 nan 0.000 0.503 40 F N 1.436 121.284 119.950 -0.171 0.000 2.784 40 F HA 0.732 5.255 4.527 -0.007 0.000 0.323 40 F C 1.816 177.432 175.800 -0.307 0.000 1.085 40 F CA -0.292 57.617 58.000 -0.152 0.000 1.196 40 F CB 0.202 39.194 39.000 -0.013 0.000 1.053 40 F HN 0.319 nan 8.300 nan 0.000 0.578 41 A N 0.248 122.741 122.820 -0.546 0.000 5.481 41 A HA -0.388 3.927 4.320 -0.008 0.000 0.318 41 A C 1.696 179.051 177.584 -0.383 0.000 1.837 41 A CA 1.615 52.946 52.037 -1.177 0.000 0.717 41 A CB -1.807 16.660 19.000 -0.887 0.000 1.349 41 A HN 0.406 nan 8.150 nan 0.000 0.388 42 c N -0.032 118.501 118.600 -0.112 0.000 2.491 42 c HA 0.186 4.751 4.570 -0.008 0.000 0.277 42 c C 1.219 175.387 174.090 0.130 0.000 1.455 42 c CA 1.005 57.428 56.329 0.158 0.000 1.758 42 c CB -1.608 41.042 42.510 0.233 0.000 1.745 42 c HN 0.690 nan 8.230 nan 0.000 0.558 43 D N 1.409 121.864 120.400 0.091 0.000 2.551 43 D HA 0.247 4.882 4.640 -0.008 0.000 0.223 43 D C 0.158 176.528 176.300 0.117 0.000 1.144 43 D CA 0.249 54.313 54.000 0.108 0.000 1.025 43 D CB 0.047 40.914 40.800 0.113 0.000 1.085 43 D HN 0.338 nan 8.370 nan 0.000 0.506 44 V N 0.150 120.121 119.914 0.095 0.000 2.919 44 V HA 0.953 5.069 4.120 -0.008 0.000 0.316 44 V C -0.129 175.900 176.094 -0.109 0.000 1.077 44 V CA -0.689 61.656 62.300 0.074 0.000 0.977 44 V CB 1.723 33.709 31.823 0.272 0.000 1.039 44 V HN 0.390 nan 8.190 nan 0.000 0.441 45 S N 0.134 115.712 115.700 -0.203 0.000 2.611 45 S HA 0.395 4.860 4.470 -0.008 0.000 0.268 45 S C 0.529 174.959 174.600 -0.284 0.000 1.156 45 S CA 0.072 57.951 58.200 -0.534 0.000 0.817 45 S CB 1.502 64.518 63.200 -0.307 0.000 1.122 45 S HN 1.066 nan 8.310 nan 0.000 0.466 46 E N 0.353 120.387 120.200 -0.276 0.000 2.070 46 E HA -0.301 4.045 4.350 -0.008 0.000 0.197 46 E C 1.726 178.310 176.600 -0.027 0.000 1.004 46 E CA 1.972 58.426 56.400 0.091 0.000 0.805 46 E CB -0.241 29.546 29.700 0.146 0.000 0.744 46 E HN 0.608 nan 8.360 nan 0.000 0.451 47 Q N 0.570 120.318 119.800 -0.087 0.000 2.061 47 Q HA -0.189 4.146 4.340 -0.008 0.000 0.204 47 Q C 2.256 178.176 176.000 -0.133 0.000 0.984 47 Q CA 1.708 57.448 55.803 -0.106 0.000 0.846 47 Q CB -0.503 28.179 28.738 -0.093 0.000 0.902 47 Q HN 0.412 nan 8.270 nan 0.000 0.421 48 L N -0.600 120.534 121.223 -0.148 0.000 2.013 48 L HA -0.183 4.153 4.340 -0.008 0.000 0.212 48 L C 1.895 178.641 176.870 -0.207 0.000 1.073 48 L CA 1.745 56.449 54.840 -0.226 0.000 0.753 48 L CB -0.832 41.047 42.059 -0.299 0.000 0.890 48 L HN 0.328 nan 8.230 nan 0.000 0.432 49 L N -0.791 120.379 121.223 -0.089 0.000 2.046 49 L HA -0.158 4.177 4.340 -0.008 0.000 0.208 49 L C 2.393 179.146 176.870 -0.195 0.000 1.077 49 L CA 1.828 56.639 54.840 -0.048 0.000 0.747 49 L CB -0.786 41.322 42.059 0.082 0.000 0.896 49 L HN 0.316 nan 8.230 nan 0.000 0.432 50 L N -1.416 119.692 121.223 -0.190 0.000 2.131 50 L HA -0.143 4.192 4.340 -0.008 0.000 0.206 50 L C 2.129 178.857 176.870 -0.236 0.000 1.087 50 L CA 0.716 55.415 54.840 -0.235 0.000 0.767 50 L CB -0.697 41.209 42.059 -0.256 0.000 0.917 50 L HN 0.202 nan 8.230 nan 0.000 0.441 51 D N -0.163 120.107 120.400 -0.217 0.000 2.104 51 D HA -0.161 4.474 4.640 -0.008 0.000 0.194 51 D C 2.181 178.321 176.300 -0.267 0.000 0.994 51 D CA 1.633 55.510 54.000 -0.204 0.000 0.830 51 D CB -0.244 40.454 40.800 -0.170 0.000 0.959 51 D HN 0.175 nan 8.370 nan 0.000 0.452 52 T N 0.453 114.779 114.554 -0.380 0.000 2.708 52 T HA -0.113 4.232 4.350 -0.008 0.000 0.266 52 T C 1.980 176.336 174.700 -0.574 0.000 1.037 52 T CA 1.585 63.332 62.100 -0.588 0.000 1.146 52 T CB -0.334 67.913 68.868 -1.035 0.000 0.865 52 T HN 0.200 nan 8.240 nan 0.000 0.435 53 A N 1.851 124.341 122.820 -0.551 0.000 1.902 53 A HA -0.168 4.147 4.320 -0.008 0.000 0.217 53 A C 2.103 179.556 177.584 -0.219 0.000 1.181 53 A CA 1.883 53.532 52.037 -0.646 0.000 0.623 53 A CB -0.726 17.806 19.000 -0.780 0.000 0.818 53 A HN 0.352 nan 8.150 nan 0.000 0.443 54 D N -0.763 119.547 120.400 -0.151 0.000 2.104 54 D HA -0.165 4.470 4.640 -0.008 0.000 0.194 54 D C 2.102 178.372 176.300 -0.050 0.000 0.994 54 D CA 1.633 55.606 54.000 -0.045 0.000 0.830 54 D CB -0.271 40.479 40.800 -0.083 0.000 0.959 54 D HN 0.408 nan 8.370 nan 0.000 0.452 55 R N 0.742 121.162 120.500 -0.132 0.000 2.081 55 R HA 0.000 4.335 4.340 -0.008 0.000 0.235 55 R C 2.256 178.490 176.300 -0.110 0.000 1.131 55 R CA 0.941 56.956 56.100 -0.141 0.000 0.960 55 R CB -0.690 29.489 30.300 -0.201 0.000 0.856 55 R HN 0.195 nan 8.270 nan 0.000 0.436 56 I N -0.047 120.451 120.570 -0.119 0.000 2.286 56 I HA -0.250 3.915 4.170 -0.008 0.000 0.248 56 I C 2.354 178.560 176.117 0.149 0.000 1.115 56 I CA 1.466 62.757 61.300 -0.015 0.000 1.392 56 I CB -0.422 37.550 38.000 -0.047 0.000 1.065 56 I HN 0.280 nan 8.210 nan 0.000 0.418 57 S N 0.752 116.603 115.700 0.252 0.000 2.348 57 S HA -0.226 4.239 4.470 -0.008 0.000 0.221 57 S C 1.714 176.341 174.600 0.046 0.000 1.033 57 S CA 1.929 60.209 58.200 0.133 0.000 1.010 57 S CB -0.245 63.042 63.200 0.144 0.000 0.891 57 S HN 0.377 nan 8.310 nan 0.000 0.442 58 D N 1.149 121.563 120.400 0.024 0.000 2.178 58 D HA -0.015 4.620 4.640 -0.008 0.000 0.202 58 D C 1.724 178.027 176.300 0.004 0.000 0.974 58 D CA 0.730 54.728 54.000 -0.003 0.000 0.841 58 D CB -0.349 40.435 40.800 -0.028 0.000 0.953 58 D HN 0.406 nan 8.370 nan 0.000 0.478 59 L N -0.307 120.918 121.223 0.003 0.000 2.622 59 L HA 0.071 4.406 4.340 -0.008 0.000 0.233 59 L C 1.591 178.564 176.870 0.173 0.000 1.156 59 L CA 0.528 55.399 54.840 0.050 0.000 0.866 59 L CB -0.386 41.660 42.059 -0.022 0.000 0.980 59 L HN 0.125 nan 8.230 nan 0.000 0.448 60 G N -0.161 108.706 108.800 0.111 0.000 2.148 60 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.254 60 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.254 60 G C 0.863 175.855 174.900 0.153 0.000 0.981 60 G CA 0.470 45.634 45.100 0.107 0.000 0.670 60 G HN 0.348 nan 8.290 nan 0.000 0.528 61 L N -0.222 121.111 121.223 0.183 0.000 2.131 61 L HA 0.072 4.408 4.340 -0.008 0.000 0.206 61 L C 2.790 179.857 176.870 0.328 0.000 1.087 61 L CA 1.746 56.740 54.840 0.257 0.000 0.767 61 L CB -0.355 41.761 42.059 0.094 0.000 0.917 61 L HN 0.372 nan 8.230 nan 0.000 0.441 62 K N 0.429 120.950 120.400 0.201 0.000 2.044 62 K HA -0.230 4.085 4.320 -0.008 0.000 0.210 62 K C 1.308 177.922 176.600 0.024 0.000 1.049 62 K CA 1.920 58.263 56.287 0.093 0.000 0.927 62 K CB -0.040 32.334 32.500 -0.211 0.000 0.713 62 K HN 0.280 nan 8.250 nan 0.000 0.443 63 D N 0.171 120.574 120.400 0.004 0.000 2.363 63 D HA -0.051 4.584 4.640 -0.008 0.000 0.226 63 D C 1.486 177.801 176.300 0.025 0.000 1.020 63 D CA 0.621 54.603 54.000 -0.030 0.000 0.892 63 D CB 0.180 40.940 40.800 -0.067 0.000 0.900 63 D HN 0.406 nan 8.370 nan 0.000 0.531 64 M N -1.046 118.639 119.600 0.142 0.000 2.541 64 M HA 0.121 4.597 4.480 -0.008 0.000 0.252 64 M C 1.347 177.756 176.300 0.182 0.000 1.125 64 M CA 0.658 56.095 55.300 0.228 0.000 1.091 64 M CB 0.853 33.668 32.600 0.358 0.000 1.420 64 M HN 0.121 nan 8.290 nan 0.000 0.486 65 G N -0.602 108.255 108.800 0.095 0.000 2.318 65 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.172 65 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.172 65 G C -0.304 174.587 174.900 -0.016 0.000 1.002 65 G CA -0.728 44.384 45.100 0.019 0.000 0.697 65 G HN 0.387 nan 8.290 nan 0.000 0.483 66 Y N 2.068 122.451 120.300 0.138 0.000 2.518 66 Y HA 0.432 4.977 4.550 -0.007 0.000 0.337 66 Y C 1.711 177.731 175.900 0.201 0.000 1.261 66 Y CA 0.627 58.825 58.100 0.163 0.000 1.856 66 Y CB 0.320 38.877 38.460 0.161 0.000 1.798 66 Y HN 0.170 nan 8.280 nan 0.000 0.440 67 K N 0.643 121.182 120.400 0.232 0.000 2.391 67 K HA 0.103 4.418 4.320 -0.008 0.000 0.197 67 K C -0.696 175.998 176.600 0.157 0.000 1.087 67 K CA -0.030 56.359 56.287 0.171 0.000 1.012 67 K CB 0.519 32.966 32.500 -0.088 0.000 0.925 67 K HN 0.292 nan 8.250 nan 0.000 0.547 68 Y N 1.687 122.084 120.300 0.162 0.000 2.452 68 Y HA 0.130 4.675 4.550 -0.008 0.000 0.348 68 Y C 0.238 176.171 175.900 0.054 0.000 0.985 68 Y CA -0.684 57.426 58.100 0.017 0.000 1.214 68 Y CB 0.485 38.754 38.460 -0.318 0.000 1.136 68 Y HN -0.123 nan 8.280 nan 0.000 0.523 69 I N 6.595 127.300 120.570 0.225 0.000 2.281 69 I HA 0.180 4.345 4.170 -0.008 0.000 0.293 69 I C -0.164 176.094 176.117 0.235 0.000 1.085 69 I CA -0.623 60.808 61.300 0.217 0.000 1.257 69 I CB -0.058 37.949 38.000 0.011 0.000 1.430 69 I HN 0.494 nan 8.210 nan 0.000 0.489 70 I N 6.936 127.581 120.570 0.125 0.000 2.306 70 I HA 0.190 4.355 4.170 -0.008 0.000 0.288 70 I C -0.013 176.111 176.117 0.011 0.000 1.036 70 I CA -0.754 60.531 61.300 -0.025 0.000 1.221 70 I CB 1.389 39.277 38.000 -0.187 0.000 1.385 70 I HN 0.320 nan 8.210 nan 0.000 0.472 71 L N 6.709 127.978 121.223 0.078 0.000 2.360 71 L HA 0.284 4.619 4.340 -0.008 0.000 0.276 71 L C -0.078 176.840 176.870 0.080 0.000 1.121 71 L CA 0.674 55.585 54.840 0.117 0.000 0.845 71 L CB 0.609 42.769 42.059 0.168 0.000 1.143 71 L HN 0.563 nan 8.230 nan 0.000 0.452 72 D N 2.155 122.614 120.400 0.098 0.000 2.358 72 D HA 0.125 4.760 4.640 -0.008 0.000 0.287 72 D C -0.366 175.922 176.300 -0.020 0.000 1.181 72 D CA -0.262 53.726 54.000 -0.021 0.000 1.103 72 D CB 0.489 41.269 40.800 -0.034 0.000 1.168 72 D HN 0.712 nan 8.370 nan 0.000 0.552 73 D N -1.289 118.850 120.400 -0.434 0.000 2.369 73 D HA 0.053 4.688 4.640 -0.008 0.000 0.241 73 D C 0.078 176.377 176.300 -0.001 0.000 1.271 73 D CA -0.007 53.794 54.000 -0.332 0.000 0.942 73 D CB 0.464 40.895 40.800 -0.615 0.000 1.129 73 D HN 0.624 nan 8.370 nan 0.000 0.476 74 c N 0.189 118.525 118.600 -0.441 0.000 4.497 74 c HA -0.116 4.449 4.570 -0.008 0.000 0.292 74 c C 1.553 175.407 174.090 -0.393 0.000 1.366 74 c CA 0.099 55.810 56.329 -1.030 0.000 1.987 74 c CB -2.739 39.599 42.510 -0.287 0.000 1.241 74 c HN 0.736 nan 8.230 nan 0.000 0.788 75 W N 1.428 122.641 121.300 -0.145 0.000 2.907 75 W HA 0.331 4.985 4.660 -0.009 0.000 0.271 75 W C 0.670 177.337 176.519 0.245 0.000 1.253 75 W CA 0.710 58.189 57.345 0.222 0.000 1.501 75 W CB -1.075 28.487 29.460 0.170 0.000 1.047 75 W HN 0.618 nan 8.180 nan 0.000 0.610 76 S N 1.252 116.550 115.700 -0.670 0.000 2.687 76 S HA 0.404 4.869 4.470 -0.008 0.000 0.283 76 S C 0.761 175.352 174.600 -0.015 0.000 1.170 76 S CA 0.126 57.990 58.200 -0.560 0.000 1.008 76 S CB 1.811 64.314 63.200 -1.163 0.000 1.026 76 S HN 0.154 nan 8.310 nan 0.000 0.541 77 S N -0.715 114.999 115.700 0.023 0.000 2.578 77 S HA 0.623 5.088 4.470 -0.008 0.000 0.228 77 S C 0.870 175.489 174.600 0.031 0.000 1.022 77 S CA 0.126 58.380 58.200 0.091 0.000 0.967 77 S CB -0.206 63.064 63.200 0.117 0.000 0.914 77 S HN 1.785 nan 8.310 nan 0.000 0.515 78 G N 0.910 109.697 108.800 -0.022 0.000 2.334 78 G HA2 0.299 4.254 3.960 -0.008 0.000 0.249 78 G HA3 0.299 4.254 3.960 -0.008 0.000 0.249 78 G C -1.913 172.958 174.900 -0.048 0.000 1.327 78 G CA -1.149 43.935 45.100 -0.027 0.000 0.979 78 G HN 0.333 nan 8.290 nan 0.000 0.471 79 R N 0.481 120.971 120.500 -0.017 0.000 2.750 79 R HA 0.537 4.872 4.340 -0.008 0.000 0.281 79 R C -0.751 175.575 176.300 0.043 0.000 0.972 79 R CA -0.616 55.484 56.100 0.001 0.000 0.912 79 R CB 1.955 32.246 30.300 -0.014 0.000 1.187 79 R HN 0.813 nan 8.270 nan 0.000 0.464 80 D N 0.145 120.596 120.400 0.085 0.000 2.447 80 D HA -0.035 4.600 4.640 -0.008 0.000 0.265 80 D C 0.976 177.318 176.300 0.069 0.000 1.250 80 D CA -0.436 53.615 54.000 0.085 0.000 1.046 80 D CB 0.347 41.213 40.800 0.111 0.000 1.095 80 D HN 0.406 nan 8.370 nan 0.000 0.555 81 S N -1.436 114.296 115.700 0.054 0.000 2.469 81 S HA -0.161 4.304 4.470 -0.008 0.000 0.238 81 S C 0.874 175.500 174.600 0.044 0.000 0.998 81 S CA 0.805 59.029 58.200 0.039 0.000 0.957 81 S CB -0.340 62.877 63.200 0.027 0.000 0.764 81 S HN 0.464 nan 8.310 nan 0.000 0.514 82 D N 1.023 121.458 120.400 0.060 0.000 2.339 82 D HA 0.241 4.876 4.640 -0.008 0.000 0.217 82 D C 1.457 177.840 176.300 0.138 0.000 1.050 82 D CA 0.779 54.823 54.000 0.074 0.000 0.856 82 D CB 0.229 41.046 40.800 0.029 0.000 0.922 82 D HN 0.618 nan 8.370 nan 0.000 0.518 83 G N 0.824 109.701 108.800 0.129 0.000 2.157 83 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.248 83 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.248 83 G C 0.163 175.151 174.900 0.147 0.000 0.979 83 G CA -0.385 44.780 45.100 0.109 0.000 0.650 83 G HN 0.232 nan 8.290 nan 0.000 0.529 84 F N 0.980 120.929 119.950 -0.003 0.000 2.429 84 F HA 0.565 5.087 4.527 -0.008 0.000 0.348 84 F C 1.426 177.183 175.800 -0.072 0.000 1.109 84 F CA -0.750 57.248 58.000 -0.003 0.000 1.232 84 F CB 0.601 39.649 39.000 0.080 0.000 1.157 84 F HN 0.068 nan 8.300 nan 0.000 0.564 85 L N 4.028 125.085 121.223 -0.276 0.000 2.559 85 L HA 0.072 4.407 4.340 -0.008 0.000 0.282 85 L C -0.463 176.273 176.870 -0.223 0.000 1.232 85 L CA 0.025 54.603 54.840 -0.437 0.000 0.885 85 L CB 0.034 41.522 42.059 -0.952 0.000 1.131 85 L HN 0.211 nan 8.230 nan 0.000 0.498 86 V N 3.292 123.151 119.914 -0.091 0.000 2.409 86 V HA 0.478 4.593 4.120 -0.008 0.000 0.291 86 V C 0.429 176.632 176.094 0.183 0.000 1.020 86 V CA -0.830 61.548 62.300 0.131 0.000 0.848 86 V CB 1.528 33.427 31.823 0.126 0.000 0.990 86 V HN 0.891 nan 8.190 nan 0.000 0.430 87 A N 3.233 126.333 122.820 0.465 0.000 2.462 87 A HA 0.234 4.549 4.320 -0.008 0.000 0.243 87 A C 0.409 178.254 177.584 0.436 0.000 1.076 87 A CA -0.132 52.273 52.037 0.613 0.000 0.773 87 A CB 0.115 19.527 19.000 0.687 0.000 1.010 87 A HN 0.891 nan 8.150 nan 0.000 0.493 88 D N 1.864 122.543 120.400 0.464 0.000 2.412 88 D HA -0.044 4.591 4.640 -0.008 0.000 0.257 88 D C 1.212 177.718 176.300 0.345 0.000 1.217 88 D CA 0.338 54.547 54.000 0.347 0.000 0.897 88 D CB 0.617 41.616 40.800 0.331 0.000 1.132 88 D HN 0.684 nan 8.370 nan 0.000 0.493 89 E N 2.905 123.249 120.200 0.240 0.000 2.418 89 E HA -0.174 4.172 4.350 -0.008 0.000 0.197 89 E C 0.961 177.642 176.600 0.135 0.000 1.026 89 E CA 0.387 56.907 56.400 0.200 0.000 0.862 89 E CB 0.081 29.875 29.700 0.157 0.000 0.799 89 E HN 0.492 nan 8.360 nan 0.000 0.518 90 Q N 1.429 121.293 119.800 0.107 0.000 2.096 90 Q HA -0.008 4.327 4.340 -0.008 0.000 0.197 90 Q C 1.813 177.803 176.000 -0.017 0.000 0.964 90 Q CA 1.125 56.958 55.803 0.049 0.000 0.838 90 Q CB -0.099 28.668 28.738 0.049 0.000 0.906 90 Q HN 0.357 nan 8.270 nan 0.000 0.444 91 K N -0.427 119.941 120.400 -0.053 0.000 2.186 91 K HA 0.057 4.372 4.320 -0.008 0.000 0.202 91 K C 0.133 176.303 176.600 -0.715 0.000 1.052 91 K CA 0.551 56.613 56.287 -0.376 0.000 0.965 91 K CB 0.326 32.595 32.500 -0.386 0.000 0.746 91 K HN 0.034 nan 8.250 nan 0.000 0.457 92 F N 1.080 121.132 119.950 0.169 0.000 2.622 92 F HA 0.236 4.758 4.527 -0.008 0.000 0.338 92 F C -1.965 173.928 175.800 0.154 0.000 1.334 92 F CA -2.065 56.040 58.000 0.175 0.000 1.179 92 F CB 1.432 40.578 39.000 0.243 0.000 1.471 92 F HN -0.125 nan 8.300 nan 0.000 0.576 93 P HA -0.119 nan 4.420 nan 0.000 0.225 93 P C 0.406 177.786 177.300 0.133 0.000 1.148 93 P CA 1.329 64.512 63.100 0.138 0.000 0.779 93 P CB 0.390 32.138 31.700 0.079 0.000 0.780 94 N N -0.723 118.076 118.700 0.164 0.000 2.203 94 N HA 0.191 4.926 4.740 -0.008 0.000 0.207 94 N C 1.022 176.623 175.510 0.151 0.000 1.130 94 N CA 0.807 53.911 53.050 0.089 0.000 0.861 94 N CB 0.944 39.439 38.487 0.013 0.000 1.005 94 N HN 0.149 nan 8.380 nan 0.000 0.507 95 G N 1.223 110.165 108.800 0.237 0.000 2.795 95 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.664 95 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.664 95 G C 0.698 175.733 174.900 0.225 0.000 1.381 95 G CA -0.377 44.868 45.100 0.242 0.000 0.853 95 G HN -0.073 nan 8.290 nan 0.000 0.545 96 M N 0.882 120.578 119.600 0.160 0.000 2.236 96 M HA 0.082 4.557 4.480 -0.008 0.000 0.266 96 M C 2.813 179.152 176.300 0.065 0.000 1.070 96 M CA 2.256 57.606 55.300 0.084 0.000 1.137 96 M CB -1.771 30.874 32.600 0.075 0.000 1.378 96 M HN 1.069 nan 8.290 nan 0.000 0.426 97 G N -0.927 107.907 108.800 0.057 0.000 2.442 97 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.219 97 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.219 97 G C 1.498 176.413 174.900 0.025 0.000 1.141 97 G CA 1.335 46.462 45.100 0.044 0.000 0.763 97 G HN 0.482 nan 8.290 nan 0.000 0.554 98 H N 0.027 119.078 119.070 -0.031 0.000 2.387 98 H HA 0.006 4.557 4.556 -0.008 0.000 0.299 98 H C 2.568 177.854 175.328 -0.070 0.000 1.090 98 H CA 1.334 57.355 56.048 -0.046 0.000 1.332 98 H CB -0.020 29.754 29.762 0.019 0.000 1.386 98 H HN 0.149 nan 8.280 nan 0.000 0.516 99 V N 0.434 120.278 119.914 -0.116 0.000 2.295 99 V HA -0.254 3.862 4.120 -0.008 0.000 0.246 99 V C 2.743 178.478 176.094 -0.599 0.000 1.049 99 V CA 1.599 63.706 62.300 -0.323 0.000 1.024 99 V CB -1.349 30.221 31.823 -0.422 0.000 0.648 99 V HN 0.642 nan 8.190 nan 0.000 0.447 100 A N 0.231 122.640 122.820 -0.686 0.000 1.917 100 A HA -0.299 4.016 4.320 -0.008 0.000 0.219 100 A C 1.986 179.196 177.584 -0.624 0.000 1.182 100 A CA 2.292 53.932 52.037 -0.662 0.000 0.633 100 A CB -0.693 18.196 19.000 -0.184 0.000 0.819 100 A HN 0.563 nan 8.150 nan 0.000 0.448 101 D N -1.147 119.042 120.400 -0.351 0.000 2.097 101 D HA -0.125 4.510 4.640 -0.008 0.000 0.197 101 D C 1.820 177.971 176.300 -0.248 0.000 0.984 101 D CA 1.288 55.146 54.000 -0.236 0.000 0.826 101 D CB -0.573 40.076 40.800 -0.251 0.000 0.973 101 D HN 0.548 nan 8.370 nan 0.000 0.460 102 H N 0.516 119.404 119.070 -0.304 0.000 2.352 102 H HA -0.038 4.514 4.556 -0.008 0.000 0.299 102 H C 2.465 177.712 175.328 -0.136 0.000 1.097 102 H CA 0.725 56.638 56.048 -0.224 0.000 1.311 102 H CB -0.359 29.240 29.762 -0.270 0.000 1.377 102 H HN 0.163 nan 8.280 nan 0.000 0.504 103 L N -0.394 120.778 121.223 -0.085 0.000 2.017 103 L HA -0.208 4.127 4.340 -0.008 0.000 0.208 103 L C 2.499 179.459 176.870 0.150 0.000 1.073 103 L CA 1.415 56.255 54.840 -0.001 0.000 0.745 103 L CB -0.659 41.305 42.059 -0.158 0.000 0.894 103 L HN 0.381 nan 8.230 nan 0.000 0.432 104 H N -0.697 118.416 119.070 0.071 0.000 2.387 104 H HA -0.113 4.439 4.556 -0.008 0.000 0.299 104 H C 1.851 177.195 175.328 0.025 0.000 1.090 104 H CA 1.028 57.107 56.048 0.053 0.000 1.332 104 H CB 0.049 29.830 29.762 0.032 0.000 1.386 104 H HN 0.318 nan 8.280 nan 0.000 0.516 105 N N 0.493 119.269 118.700 0.127 0.000 2.453 105 N HA -0.112 4.623 4.740 -0.008 0.000 0.183 105 N C 0.893 176.439 175.510 0.060 0.000 1.041 105 N CA 0.676 53.766 53.050 0.067 0.000 0.900 105 N CB 0.003 38.508 38.487 0.029 0.000 0.961 105 N HN 0.286 nan 8.380 nan 0.000 0.443 106 N N -0.095 118.662 118.700 0.095 0.000 2.275 106 N HA 0.090 4.825 4.740 -0.008 0.000 0.236 106 N C -0.742 174.705 175.510 -0.105 0.000 1.154 106 N CA -0.126 52.952 53.050 0.047 0.000 0.866 106 N CB -0.021 38.564 38.487 0.163 0.000 1.093 106 N HN -0.187 nan 8.380 nan 0.000 0.515 107 S N -0.696 114.972 115.700 -0.053 0.000 3.561 107 S HA -0.208 4.257 4.470 -0.008 0.000 0.318 107 S C -0.033 174.440 174.600 -0.213 0.000 1.181 107 S CA 0.531 58.655 58.200 -0.127 0.000 0.916 107 S CB -2.170 60.916 63.200 -0.189 0.000 0.966 107 S HN 0.413 nan 8.310 nan 0.000 0.550 108 F N 0.264 120.237 119.950 0.039 0.000 2.408 108 F HA 0.676 5.198 4.527 -0.008 0.000 0.325 108 F C 0.797 176.661 175.800 0.107 0.000 1.082 108 F CA -0.968 57.050 58.000 0.030 0.000 1.032 108 F CB 0.729 39.742 39.000 0.022 0.000 1.259 108 F HN 0.027 nan 8.300 nan 0.000 0.503 109 L N 1.617 123.004 121.223 0.274 0.000 2.330 109 L HA 0.405 4.740 4.340 -0.008 0.000 0.271 109 L C -1.207 175.894 176.870 0.385 0.000 1.013 109 L CA -0.897 54.097 54.840 0.257 0.000 0.816 109 L CB 1.774 43.735 42.059 -0.163 0.000 1.287 109 L HN 0.401 nan 8.230 nan 0.000 0.435 110 F N 1.077 121.178 119.950 0.250 0.000 2.411 110 F HA 0.706 5.228 4.527 -0.008 0.000 0.352 110 F C 0.258 176.173 175.800 0.192 0.000 1.123 110 F CA -1.230 56.850 58.000 0.133 0.000 1.044 110 F CB 1.374 40.371 39.000 -0.004 0.000 1.135 110 F HN 0.305 nan 8.300 nan 0.000 0.461 111 G N 6.670 115.430 108.800 -0.066 0.000 2.388 111 G HA2 0.620 4.575 3.960 -0.008 0.000 0.330 111 G HA3 0.620 4.575 3.960 -0.008 0.000 0.330 111 G C -1.088 173.490 174.900 -0.537 0.000 1.142 111 G CA -0.723 44.252 45.100 -0.208 0.000 0.908 111 G HN 0.651 nan 8.290 nan 0.000 0.473 112 M N 0.147 119.471 119.600 -0.460 0.000 2.775 112 M HA 0.503 4.978 4.480 -0.008 0.000 0.296 112 M C -1.618 174.569 176.300 -0.187 0.000 1.248 112 M CA -0.960 54.048 55.300 -0.486 0.000 0.800 112 M CB 2.950 35.114 32.600 -0.725 0.000 1.765 112 M HN 0.593 nan 8.290 nan 0.000 0.472 113 Y N -0.342 119.852 120.300 -0.177 0.000 2.457 113 Y HA 0.675 5.220 4.550 -0.007 0.000 0.343 113 Y C -1.012 175.115 175.900 0.379 0.000 0.994 113 Y CA -0.273 57.889 58.100 0.103 0.000 1.031 113 Y CB 2.033 40.595 38.460 0.170 0.000 1.246 113 Y HN 0.673 nan 8.280 nan 0.000 0.449 114 S N 2.439 117.948 115.700 -0.318 0.000 2.819 114 S HA 0.755 5.220 4.470 -0.008 0.000 0.299 114 S C -1.742 172.527 174.600 -0.553 0.000 1.192 114 S CA -0.557 57.552 58.200 -0.151 0.000 0.847 114 S CB 1.474 64.939 63.200 0.441 0.000 1.224 114 S HN 0.740 nan 8.310 nan 0.000 0.537 115 S N 0.078 115.621 115.700 -0.262 0.000 2.536 115 S HA 0.681 5.146 4.470 -0.008 0.000 0.287 115 S C -0.506 173.756 174.600 -0.563 0.000 1.101 115 S CA -0.084 57.858 58.200 -0.430 0.000 0.950 115 S CB 1.397 64.517 63.200 -0.133 0.000 1.056 115 S HN 1.107 nan 8.310 nan 0.000 0.481 116 A N 3.186 125.429 122.820 -0.962 0.000 2.958 116 A HA 0.593 4.908 4.320 -0.008 0.000 0.247 116 A C 0.742 178.118 177.584 -0.347 0.000 1.679 116 A CA 0.310 51.895 52.037 -0.754 0.000 1.345 116 A CB -1.335 17.038 19.000 -1.046 0.000 1.013 116 A HN 1.072 nan 8.150 nan 0.000 0.641 117 G N -1.408 107.277 108.800 -0.192 0.000 2.721 117 G HA2 0.400 4.355 3.960 -0.008 0.000 0.296 117 G HA3 0.400 4.355 3.960 -0.008 0.000 0.296 117 G C 0.316 175.173 174.900 -0.071 0.000 1.383 117 G CA 0.116 45.174 45.100 -0.070 0.000 0.788 117 G HN 0.205 nan 8.290 nan 0.000 0.500 118 E N -1.503 118.639 120.200 -0.096 0.000 2.110 118 E HA -0.009 4.336 4.350 -0.008 0.000 0.193 118 E C -0.363 175.885 176.600 -0.586 0.000 0.988 118 E CA 1.057 57.232 56.400 -0.377 0.000 0.804 118 E CB 0.013 29.423 29.700 -0.484 0.000 0.745 118 E HN 0.447 nan 8.360 nan 0.000 0.458 119 Y N -0.776 119.556 120.300 0.053 0.000 2.605 119 Y HA 0.223 4.768 4.550 -0.008 0.000 0.343 119 Y C 0.497 176.527 175.900 0.217 0.000 1.036 119 Y CA -1.042 57.086 58.100 0.047 0.000 1.065 119 Y CB 1.558 39.907 38.460 -0.183 0.000 1.288 119 Y HN -0.165 nan 8.280 nan 0.000 0.481 120 T N -3.223 111.581 114.554 0.417 0.000 2.754 120 T HA 0.069 4.414 4.350 -0.008 0.000 0.286 120 T C 0.999 175.996 174.700 0.496 0.000 0.997 120 T CA -0.550 61.809 62.100 0.430 0.000 0.982 120 T CB 0.574 69.756 68.868 0.523 0.000 1.027 120 T HN 0.851 nan 8.240 nan 0.000 0.529 121 c N 0.621 119.464 118.600 0.405 0.000 2.422 121 c HA 0.137 4.702 4.570 -0.008 0.000 0.279 121 c C 3.020 177.291 174.090 0.301 0.000 1.305 121 c CA 0.775 57.284 56.329 0.299 0.000 1.757 121 c CB -1.953 40.635 42.510 0.129 0.000 1.962 121 c HN 0.989 nan 8.230 nan 0.000 0.499 122 A N -0.672 122.330 122.820 0.302 0.000 2.278 122 A HA 0.458 4.773 4.320 -0.008 0.000 0.212 122 A C 1.657 179.427 177.584 0.309 0.000 1.213 122 A CA 1.075 53.325 52.037 0.355 0.000 0.840 122 A CB -0.633 18.642 19.000 0.459 0.000 0.866 122 A HN 1.218 nan 8.150 nan 0.000 0.489 123 G N -2.092 106.856 108.800 0.247 0.000 2.132 123 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.234 123 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.234 123 G C -0.063 174.767 174.900 -0.117 0.000 0.989 123 G CA 0.224 45.279 45.100 -0.076 0.000 0.676 123 G HN 0.393 nan 8.290 nan 0.000 0.522 124 Y N 0.241 120.594 120.300 0.088 0.000 2.334 124 Y HA 0.513 5.058 4.550 -0.008 0.000 0.325 124 Y C -1.681 174.287 175.900 0.113 0.000 1.308 124 Y CA -2.262 55.868 58.100 0.051 0.000 1.389 124 Y CB 0.385 38.824 38.460 -0.034 0.000 1.328 124 Y HN -0.054 nan 8.280 nan 0.000 0.532 125 P HA 0.043 nan 4.420 nan 0.000 0.261 125 P C -0.146 177.183 177.300 0.050 0.000 1.183 125 P CA 0.273 63.405 63.100 0.054 0.000 0.761 125 P CB 0.276 31.945 31.700 -0.052 0.000 0.785 126 G N 1.363 110.163 108.800 -0.001 0.000 2.491 126 G HA2 0.331 4.287 3.960 -0.008 0.000 0.327 126 G HA3 0.331 4.287 3.960 -0.008 0.000 0.327 126 G C 0.486 175.380 174.900 -0.010 0.000 1.189 126 G CA -0.476 44.632 45.100 0.014 0.000 0.956 126 G HN 0.321 nan 8.290 nan 0.000 0.491 127 S N -0.521 115.214 115.700 0.057 0.000 2.556 127 S HA 0.066 4.531 4.470 -0.008 0.000 0.216 127 S C 0.649 175.282 174.600 0.055 0.000 0.970 127 S CA -0.450 57.809 58.200 0.098 0.000 0.912 127 S CB -0.087 63.294 63.200 0.300 0.000 0.790 127 S HN 0.369 nan 8.310 nan 0.000 0.504 128 L N 2.834 124.050 121.223 -0.011 0.000 2.584 128 L HA 0.380 4.715 4.340 -0.008 0.000 0.272 128 L C 1.189 178.030 176.870 -0.048 0.000 1.195 128 L CA 1.077 55.893 54.840 -0.041 0.000 0.920 128 L CB -0.693 41.316 42.059 -0.084 0.000 1.173 128 L HN 0.381 nan 8.230 nan 0.000 0.489 129 G N 4.354 113.132 108.800 -0.037 0.000 2.184 129 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.264 129 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.264 129 G C 0.905 175.784 174.900 -0.037 0.000 0.975 129 G CA 0.601 45.677 45.100 -0.041 0.000 0.642 129 G HN 0.649 nan 8.290 nan 0.000 0.536 130 R N -0.543 119.938 120.500 -0.032 0.000 2.629 130 R HA 0.332 4.667 4.340 -0.008 0.000 0.408 130 R C 1.329 177.602 176.300 -0.046 0.000 1.057 130 R CA 0.115 56.188 56.100 -0.044 0.000 1.119 130 R CB 0.318 30.581 30.300 -0.062 0.000 1.403 130 R HN 0.327 nan 8.270 nan 0.000 0.576 131 E N 1.516 121.699 120.200 -0.028 0.000 2.072 131 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 131 E C 1.270 177.837 176.600 -0.056 0.000 0.985 131 E CA 1.221 57.600 56.400 -0.035 0.000 0.801 131 E CB 0.174 29.849 29.700 -0.041 0.000 0.750 131 E HN 0.314 nan 8.360 nan 0.000 0.452 132 E N 0.438 120.612 120.200 -0.043 0.000 2.031 132 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 132 E C 1.958 178.537 176.600 -0.035 0.000 0.994 132 E CA 1.412 57.796 56.400 -0.026 0.000 0.800 132 E CB -0.066 29.633 29.700 -0.002 0.000 0.752 132 E HN 0.252 nan 8.360 nan 0.000 0.447 133 E N 0.899 121.058 120.200 -0.068 0.000 2.077 133 E HA -0.177 4.168 4.350 -0.008 0.000 0.193 133 E C 1.664 177.984 176.600 -0.466 0.000 0.989 133 E CA 1.338 57.619 56.400 -0.199 0.000 0.800 133 E CB -0.086 29.479 29.700 -0.224 0.000 0.746 133 E HN 0.200 nan 8.360 nan 0.000 0.452 134 D N 0.114 120.324 120.400 -0.317 0.000 2.123 134 D HA -0.008 4.628 4.640 -0.008 0.000 0.200 134 D C 1.898 178.037 176.300 -0.270 0.000 0.976 134 D CA 1.417 55.189 54.000 -0.380 0.000 0.831 134 D CB -0.465 40.225 40.800 -0.184 0.000 0.974 134 D HN 0.190 nan 8.370 nan 0.000 0.469 135 A N 0.715 123.518 122.820 -0.028 0.000 1.917 135 A HA -0.283 4.032 4.320 -0.008 0.000 0.219 135 A C 2.157 179.781 177.584 0.067 0.000 1.182 135 A CA 2.026 54.124 52.037 0.102 0.000 0.633 135 A CB -0.722 18.280 19.000 0.004 0.000 0.819 135 A HN 0.146 nan 8.150 nan 0.000 0.448 136 Q N -1.038 118.766 119.800 0.007 0.000 2.061 136 Q HA -0.175 4.160 4.340 -0.008 0.000 0.204 136 Q C 1.738 177.808 176.000 0.116 0.000 0.984 136 Q CA 2.179 58.041 55.803 0.097 0.000 0.846 136 Q CB -0.635 28.236 28.738 0.222 0.000 0.902 136 Q HN 0.652 nan 8.270 nan 0.000 0.421 137 F N -0.337 119.451 119.950 -0.269 0.000 2.091 137 F HA -0.267 4.255 4.527 -0.008 0.000 0.299 137 F C 1.414 177.125 175.800 -0.148 0.000 1.103 137 F CA 1.647 59.502 58.000 -0.242 0.000 1.228 137 F CB -0.346 38.249 39.000 -0.675 0.000 0.984 137 F HN 0.140 nan 8.300 nan 0.000 0.477 138 F N 0.630 120.642 119.950 0.104 0.000 2.134 138 F HA -0.067 4.455 4.527 -0.008 0.000 0.299 138 F C 2.617 178.376 175.800 -0.068 0.000 1.097 138 F CA 1.074 59.062 58.000 -0.020 0.000 1.264 138 F CB -1.663 37.354 39.000 0.028 0.000 1.001 138 F HN 0.079 nan 8.300 nan 0.000 0.479 139 A N 0.251 123.158 122.820 0.144 0.000 1.898 139 A HA -0.177 4.138 4.320 -0.008 0.000 0.216 139 A C 2.079 179.695 177.584 0.052 0.000 1.181 139 A CA 1.766 53.861 52.037 0.097 0.000 0.620 139 A CB -0.811 18.241 19.000 0.088 0.000 0.819 139 A HN 0.321 nan 8.150 nan 0.000 0.442 140 N N 0.622 119.330 118.700 0.014 0.000 2.205 140 N HA -0.122 4.613 4.740 -0.008 0.000 0.186 140 N C 0.718 176.191 175.510 -0.061 0.000 1.015 140 N CA 1.548 54.592 53.050 -0.011 0.000 0.862 140 N CB -0.566 37.929 38.487 0.014 0.000 0.986 140 N HN 0.638 nan 8.380 nan 0.000 0.429 141 N N 0.207 118.820 118.700 -0.145 0.000 2.268 141 N HA 0.200 4.935 4.740 -0.008 0.000 0.204 141 N C -0.556 175.002 175.510 0.081 0.000 1.124 141 N CA -0.115 52.872 53.050 -0.105 0.000 0.838 141 N CB 0.335 38.627 38.487 -0.325 0.000 0.994 141 N HN 0.046 nan 8.380 nan 0.000 0.489 142 R N -0.887 119.683 120.500 0.116 0.000 3.531 142 R HA -0.131 4.204 4.340 -0.008 0.000 0.280 142 R C -0.864 175.638 176.300 0.337 0.000 1.130 142 R CA 0.062 56.296 56.100 0.224 0.000 0.757 142 R CB -2.513 27.936 30.300 0.248 0.000 1.218 142 R HN 0.013 nan 8.270 nan 0.000 0.454 143 V N 1.014 121.069 119.914 0.235 0.000 2.686 143 V HA 0.021 4.136 4.120 -0.008 0.000 0.295 143 V C 1.330 177.544 176.094 0.201 0.000 1.055 143 V CA 0.430 62.820 62.300 0.151 0.000 1.050 143 V CB 1.400 33.204 31.823 -0.032 0.000 0.984 143 V HN 0.226 nan 8.190 nan 0.000 0.482 144 D N 1.825 122.382 120.400 0.261 0.000 2.441 144 D HA 0.142 4.778 4.640 -0.008 0.000 0.210 144 D C -0.517 176.035 176.300 0.421 0.000 1.102 144 D CA 0.523 54.737 54.000 0.357 0.000 0.840 144 D CB 1.020 42.102 40.800 0.470 0.000 0.990 144 D HN 0.525 nan 8.370 nan 0.000 0.505 145 Y N 0.880 121.237 120.300 0.096 0.000 2.480 145 Y HA 0.414 4.960 4.550 -0.008 0.000 0.329 145 Y C -2.276 173.555 175.900 -0.114 0.000 1.127 145 Y CA -1.257 56.857 58.100 0.024 0.000 1.037 145 Y CB 1.346 39.732 38.460 -0.123 0.000 1.320 145 Y HN -0.218 nan 8.280 nan 0.000 0.446 146 L N 6.571 127.714 121.223 -0.134 0.000 2.376 146 L HA 0.553 4.889 4.340 -0.008 0.000 0.275 146 L C -1.184 175.632 176.870 -0.090 0.000 0.987 146 L CA -0.659 54.091 54.840 -0.151 0.000 0.828 146 L CB 1.467 43.385 42.059 -0.235 0.000 1.249 146 L HN 0.656 nan 8.230 nan 0.000 0.409 147 K N 4.234 124.681 120.400 0.077 0.000 2.227 147 K HA 0.273 4.588 4.320 -0.008 0.000 0.280 147 K C -1.877 174.791 176.600 0.114 0.000 1.041 147 K CA -0.401 55.973 56.287 0.144 0.000 0.905 147 K CB 0.671 33.366 32.500 0.326 0.000 1.068 147 K HN 0.635 nan 8.250 nan 0.000 0.470 148 Y N 4.331 124.581 120.300 -0.084 0.000 2.426 148 Y HA 0.221 4.766 4.550 -0.008 0.000 0.325 148 Y C -0.389 175.488 175.900 -0.038 0.000 0.989 148 Y CA -1.191 56.873 58.100 -0.060 0.000 1.284 148 Y CB 0.690 39.254 38.460 0.172 0.000 1.104 148 Y HN 0.768 nan 8.280 nan 0.000 0.481 149 D N 1.583 121.783 120.400 -0.334 0.000 2.398 149 D HA 0.061 4.696 4.640 -0.008 0.000 0.264 149 D C -0.038 176.057 176.300 -0.341 0.000 1.263 149 D CA 0.236 54.088 54.000 -0.247 0.000 1.037 149 D CB 1.064 41.821 40.800 -0.072 0.000 1.101 149 D HN 0.624 nan 8.370 nan 0.000 0.551 150 N N -0.974 117.490 118.700 -0.394 0.000 2.232 150 N HA 0.093 4.828 4.740 -0.008 0.000 0.240 150 N C -1.213 174.112 175.510 -0.307 0.000 1.307 150 N CA -0.320 52.416 53.050 -0.525 0.000 0.859 150 N CB -0.001 37.809 38.487 -1.129 0.000 1.260 150 N HN 0.149 nan 8.380 nan 0.000 0.501 151 c N 0.887 119.447 118.600 -0.067 0.000 2.601 151 c HA 0.246 4.811 4.570 -0.008 0.000 0.409 151 c C 0.228 174.289 174.090 -0.049 0.000 1.293 151 c CA 0.161 56.447 56.329 -0.072 0.000 2.101 151 c CB -1.561 40.954 42.510 0.009 0.000 2.639 151 c HN 0.672 nan 8.230 nan 0.000 0.592 152 Y N 1.160 121.506 120.300 0.078 0.000 3.234 152 Y HA -0.246 4.299 4.550 -0.008 0.000 0.207 152 Y C 1.144 177.051 175.900 0.011 0.000 1.316 152 Y CA 0.661 58.808 58.100 0.079 0.000 1.309 152 Y CB -1.925 36.646 38.460 0.185 0.000 1.408 152 Y HN 0.915 nan 8.280 nan 0.000 0.544 153 N N 0.581 119.308 118.700 0.046 0.000 2.434 153 N HA 0.019 4.754 4.740 -0.008 0.000 0.196 153 N C 0.144 175.698 175.510 0.074 0.000 1.183 153 N CA 0.616 53.674 53.050 0.014 0.000 0.849 153 N CB 0.026 38.489 38.487 -0.039 0.000 0.992 153 N HN 0.481 nan 8.380 nan 0.000 0.460 154 K N -0.902 119.566 120.400 0.113 0.000 3.096 154 K HA -0.180 4.135 4.320 -0.008 0.000 0.266 154 K C 0.773 177.437 176.600 0.106 0.000 1.043 154 K CA 0.345 56.690 56.287 0.097 0.000 0.758 154 K CB -1.996 30.526 32.500 0.037 0.000 1.260 154 K HN 0.560 nan 8.250 nan 0.000 0.481 155 G N 0.251 109.173 108.800 0.204 0.000 2.168 155 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.263 155 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.263 155 G C 0.108 175.048 174.900 0.067 0.000 0.977 155 G CA 0.656 45.852 45.100 0.160 0.000 0.659 155 G HN 0.534 nan 8.290 nan 0.000 0.533 156 Q N -0.262 119.634 119.800 0.159 0.000 3.170 156 Q HA 0.516 4.852 4.340 -0.008 0.000 0.346 156 Q C 0.188 176.286 176.000 0.163 0.000 1.333 156 Q CA 0.047 55.891 55.803 0.068 0.000 0.958 156 Q CB -0.255 28.486 28.738 0.006 0.000 1.600 156 Q HN 0.818 nan 8.270 nan 0.000 0.482 157 F N -4.037 115.897 119.950 -0.026 0.000 2.789 157 F HA 0.801 5.323 4.527 -0.008 0.000 0.319 157 F C 0.692 176.493 175.800 0.002 0.000 1.168 157 F CA -0.342 57.657 58.000 -0.002 0.000 0.934 157 F CB 0.634 39.648 39.000 0.025 0.000 1.375 157 F HN 0.025 nan 8.300 nan 0.000 0.480 158 G N 0.209 108.984 108.800 -0.043 0.000 2.352 158 G HA2 0.124 4.079 3.960 -0.008 0.000 0.204 158 G HA3 0.124 4.079 3.960 -0.008 0.000 0.204 158 G C -0.026 174.848 174.900 -0.044 0.000 1.004 158 G CA 0.089 45.089 45.100 -0.168 0.000 0.648 158 G HN 1.564 nan 8.290 nan 0.000 0.491 159 T N -2.135 112.397 114.554 -0.037 0.000 2.906 159 T HA 0.712 5.057 4.350 -0.008 0.000 0.295 159 T C -1.738 172.940 174.700 -0.037 0.000 1.061 159 T CA -0.935 61.149 62.100 -0.028 0.000 1.000 159 T CB 3.118 71.948 68.868 -0.063 0.000 1.103 159 T HN -0.113 nan 8.240 nan 0.000 0.486 160 P HA -0.146 nan 4.420 nan 0.000 0.216 160 P C 1.405 178.450 177.300 -0.425 0.000 1.153 160 P CA 1.131 64.121 63.100 -0.183 0.000 0.858 160 P CB 0.186 31.822 31.700 -0.106 0.000 0.789 161 E N -0.645 119.402 120.200 -0.255 0.000 2.077 161 E HA -0.181 4.165 4.350 -0.008 0.000 0.193 161 E C 1.996 178.550 176.600 -0.077 0.000 0.989 161 E CA 0.851 57.136 56.400 -0.191 0.000 0.800 161 E CB -0.482 29.173 29.700 -0.075 0.000 0.746 161 E HN 0.157 nan 8.360 nan 0.000 0.452 162 I N 0.274 120.798 120.570 -0.076 0.000 2.252 162 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 162 I C 2.194 178.256 176.117 -0.092 0.000 1.102 162 I CA 1.033 62.308 61.300 -0.042 0.000 1.385 162 I CB 0.019 37.986 38.000 -0.055 0.000 1.064 162 I HN 0.037 nan 8.210 nan 0.000 0.414 163 S N -0.082 115.523 115.700 -0.157 0.000 2.368 163 S HA -0.220 4.245 4.470 -0.008 0.000 0.224 163 S C 1.807 176.148 174.600 -0.430 0.000 1.029 163 S CA 1.336 59.450 58.200 -0.143 0.000 0.988 163 S CB -0.506 62.721 63.200 0.046 0.000 0.838 163 S HN 0.630 nan 8.310 nan 0.000 0.462 164 Y N 2.276 121.896 120.300 -1.134 0.000 2.128 164 Y HA -0.262 4.284 4.550 -0.008 0.000 0.284 164 Y C 2.431 178.032 175.900 -0.499 0.000 1.154 164 Y CA 2.043 59.447 58.100 -1.160 0.000 1.149 164 Y CB -0.533 37.196 38.460 -1.219 0.000 0.976 164 Y HN 0.352 nan 8.280 nan 0.000 0.505 165 H N -0.055 118.836 119.070 -0.297 0.000 2.423 165 H HA -0.102 4.450 4.556 -0.008 0.000 0.297 165 H C 2.409 177.585 175.328 -0.252 0.000 1.075 165 H CA 1.711 57.593 56.048 -0.277 0.000 1.342 165 H CB -0.227 29.468 29.762 -0.111 0.000 1.395 165 H HN 0.387 nan 8.280 nan 0.000 0.530 166 R N 0.097 120.516 120.500 -0.134 0.000 2.075 166 R HA -0.146 4.189 4.340 -0.008 0.000 0.232 166 R C 1.834 177.984 176.300 -0.250 0.000 1.126 166 R CA 1.324 57.297 56.100 -0.212 0.000 0.963 166 R CB -0.214 29.903 30.300 -0.304 0.000 0.858 166 R HN 0.243 nan 8.270 nan 0.000 0.435 167 Y N 0.318 120.608 120.300 -0.017 0.000 2.314 167 Y HA -0.093 4.452 4.550 -0.008 0.000 0.293 167 Y C 2.377 178.320 175.900 0.072 0.000 1.129 167 Y CA 1.419 59.608 58.100 0.148 0.000 1.201 167 Y CB -0.005 38.583 38.460 0.213 0.000 0.999 167 Y HN 0.071 nan 8.280 nan 0.000 0.541 168 K N 0.599 120.930 120.400 -0.116 0.000 2.097 168 K HA -0.194 4.121 4.320 -0.008 0.000 0.206 168 K C 2.272 178.805 176.600 -0.113 0.000 1.049 168 K CA 1.044 57.196 56.287 -0.226 0.000 0.933 168 K CB -0.272 31.887 32.500 -0.568 0.000 0.717 168 K HN 0.258 nan 8.250 nan 0.000 0.442 169 A N 1.042 123.813 122.820 -0.082 0.000 1.917 169 A HA -0.238 4.078 4.320 -0.008 0.000 0.219 169 A C 2.079 179.609 177.584 -0.091 0.000 1.182 169 A CA 2.028 54.027 52.037 -0.064 0.000 0.633 169 A CB -0.536 18.435 19.000 -0.049 0.000 0.819 169 A HN 0.486 nan 8.150 nan 0.000 0.448 170 M N -0.626 118.914 119.600 -0.099 0.000 2.236 170 M HA 0.025 4.501 4.480 -0.008 0.000 0.266 170 M C 2.194 178.198 176.300 -0.494 0.000 1.070 170 M CA 1.866 56.984 55.300 -0.303 0.000 1.137 170 M CB -0.637 31.628 32.600 -0.557 0.000 1.378 170 M HN 0.352 nan 8.290 nan 0.000 0.426 171 S N 0.312 115.743 115.700 -0.448 0.000 2.359 171 S HA -0.198 4.267 4.470 -0.008 0.000 0.223 171 S C 1.603 176.089 174.600 -0.189 0.000 1.039 171 S CA 2.077 60.025 58.200 -0.420 0.000 1.042 171 S CB -0.536 62.609 63.200 -0.092 0.000 0.915 171 S HN 0.585 nan 8.310 nan 0.000 0.439 172 D N 1.225 121.555 120.400 -0.117 0.000 2.117 172 D HA 0.003 4.638 4.640 -0.008 0.000 0.197 172 D C 2.254 178.510 176.300 -0.074 0.000 0.987 172 D CA 1.320 55.284 54.000 -0.061 0.000 0.829 172 D CB -0.767 40.008 40.800 -0.042 0.000 0.961 172 D HN 0.483 nan 8.370 nan 0.000 0.460 173 A N 0.671 123.427 122.820 -0.106 0.000 1.908 173 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 173 A C 2.400 179.932 177.584 -0.086 0.000 1.181 173 A CA 1.022 53.007 52.037 -0.087 0.000 0.627 173 A CB -0.800 18.141 19.000 -0.098 0.000 0.818 173 A HN 0.209 nan 8.150 nan 0.000 0.445 174 L N -0.266 120.868 121.223 -0.149 0.000 2.056 174 L HA -0.195 4.140 4.340 -0.008 0.000 0.207 174 L C 2.634 179.465 176.870 -0.066 0.000 1.078 174 L CA 1.455 56.223 54.840 -0.120 0.000 0.749 174 L CB -0.645 41.275 42.059 -0.232 0.000 0.901 174 L HN 0.554 nan 8.230 nan 0.000 0.433 175 N N 0.894 119.556 118.700 -0.064 0.000 2.104 175 N HA -0.274 4.462 4.740 -0.008 0.000 0.190 175 N C 1.890 177.389 175.510 -0.018 0.000 1.024 175 N CA 1.529 54.560 53.050 -0.032 0.000 0.853 175 N CB 0.006 38.488 38.487 -0.008 0.000 1.008 175 N HN 0.286 nan 8.380 nan 0.000 0.424 176 K N 0.270 120.659 120.400 -0.018 0.000 2.211 176 K HA -0.113 4.202 4.320 -0.008 0.000 0.204 176 K C 1.792 178.396 176.600 0.007 0.000 1.047 176 K CA 1.682 57.966 56.287 -0.004 0.000 0.935 176 K CB -0.180 32.317 32.500 -0.005 0.000 0.728 176 K HN 0.389 nan 8.250 nan 0.000 0.452 177 T N -3.292 111.267 114.554 0.009 0.000 2.995 177 T HA 0.027 4.373 4.350 -0.008 0.000 0.269 177 T C 1.511 176.224 174.700 0.023 0.000 1.091 177 T CA 1.162 63.277 62.100 0.026 0.000 1.128 177 T CB -0.251 68.640 68.868 0.038 0.000 0.891 177 T HN 0.416 nan 8.240 nan 0.000 0.492 178 G N 1.477 110.284 108.800 0.011 0.000 2.212 178 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.266 178 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.266 178 G C 0.198 175.105 174.900 0.013 0.000 0.978 178 G CA 0.256 45.361 45.100 0.008 0.000 0.632 178 G HN 0.870 nan 8.290 nan 0.000 0.537 179 R N 1.316 121.830 120.500 0.023 0.000 2.221 179 R HA 0.504 4.839 4.340 -0.008 0.000 0.327 179 R C -2.401 173.918 176.300 0.033 0.000 1.033 179 R CA -1.800 54.322 56.100 0.036 0.000 0.887 179 R CB 0.768 31.103 30.300 0.059 0.000 1.057 179 R HN 0.041 nan 8.270 nan 0.000 0.455 180 P HA 0.006 nan 4.420 nan 0.000 0.267 180 P C -1.276 176.077 177.300 0.088 0.000 1.209 180 P CA -0.074 63.049 63.100 0.038 0.000 0.763 180 P CB 0.861 32.589 31.700 0.047 0.000 0.816 181 V N 5.149 125.107 119.914 0.073 0.000 2.525 181 V HA 0.248 4.363 4.120 -0.008 0.000 0.299 181 V C -0.326 175.854 176.094 0.143 0.000 1.034 181 V CA -0.749 61.624 62.300 0.121 0.000 0.863 181 V CB 1.413 33.267 31.823 0.051 0.000 0.999 181 V HN 0.381 nan 8.190 nan 0.000 0.423 182 F N 5.900 125.887 119.950 0.061 0.000 2.533 182 F HA 0.292 4.814 4.527 -0.008 0.000 0.378 182 F C -0.391 175.306 175.800 -0.172 0.000 1.070 182 F CA -0.040 57.945 58.000 -0.026 0.000 1.172 182 F CB 0.161 39.119 39.000 -0.070 0.000 1.085 182 F HN 0.561 nan 8.300 nan 0.000 0.552 183 Y N 6.138 126.319 120.300 -0.198 0.000 2.369 183 Y HA 0.345 4.890 4.550 -0.008 0.000 0.337 183 Y C -0.496 175.321 175.900 -0.139 0.000 0.961 183 Y CA -1.171 56.844 58.100 -0.141 0.000 1.186 183 Y CB 0.808 39.259 38.460 -0.015 0.000 1.139 183 Y HN 0.488 nan 8.280 nan 0.000 0.494 184 S N 7.493 123.019 115.700 -0.290 0.000 2.448 184 S HA 0.523 4.989 4.470 -0.008 0.000 0.320 184 S C -1.091 173.319 174.600 -0.317 0.000 1.071 184 S CA -0.683 57.360 58.200 -0.261 0.000 1.113 184 S CB -0.149 62.893 63.200 -0.264 0.000 0.972 184 S HN 0.540 nan 8.310 nan 0.000 0.465 185 L N 4.223 125.229 121.223 -0.362 0.000 2.397 185 L HA 0.402 4.737 4.340 -0.008 0.000 0.271 185 L C 0.345 177.064 176.870 -0.252 0.000 1.148 185 L CA -0.011 54.588 54.840 -0.401 0.000 0.825 185 L CB 0.974 42.745 42.059 -0.480 0.000 1.117 185 L HN 0.883 nan 8.230 nan 0.000 0.456 186 C N 4.590 123.715 119.300 -0.292 0.000 3.414 186 C HA 0.364 4.819 4.460 -0.008 0.000 0.208 186 C C 0.807 175.439 174.990 -0.595 0.000 1.422 186 C CA -0.614 58.253 59.018 -0.250 0.000 1.437 186 C CB -1.345 26.359 27.740 -0.060 0.000 1.850 186 C HN 0.895 nan 8.230 nan 0.000 0.481 187 N N 0.450 118.757 118.700 -0.654 0.000 2.204 187 N HA 0.052 4.787 4.740 -0.008 0.000 0.219 187 N C 0.516 175.702 175.510 -0.540 0.000 1.151 187 N CA -0.178 52.365 53.050 -0.844 0.000 0.867 187 N CB -0.070 38.132 38.487 -0.475 0.000 1.043 187 N HN 0.753 nan 8.380 nan 0.000 0.516 188 W N 0.078 121.375 121.300 -0.006 0.000 3.834 188 W HA -0.187 4.468 4.660 -0.008 0.000 0.320 188 W C 1.047 177.594 176.519 0.047 0.000 1.201 188 W CA 0.442 57.803 57.345 0.026 0.000 0.701 188 W CB -2.433 27.045 29.460 0.030 0.000 2.264 188 W HN 0.515 nan 8.180 nan 0.000 1.413 189 G N -0.263 108.628 108.800 0.152 0.000 2.179 189 G HA2 -0.359 3.597 3.960 -0.008 0.000 0.260 189 G HA3 -0.359 3.597 3.960 -0.008 0.000 0.260 189 G C 0.340 175.312 174.900 0.121 0.000 0.977 189 G CA 0.563 45.736 45.100 0.123 0.000 0.641 189 G HN 0.508 nan 8.290 nan 0.000 0.533 190 Q N 0.747 120.641 119.800 0.158 0.000 2.300 190 Q HA 0.371 4.706 4.340 -0.008 0.000 0.280 190 Q C 0.360 176.520 176.000 0.267 0.000 1.033 190 Q CA 0.599 56.535 55.803 0.222 0.000 0.903 190 Q CB 0.153 29.025 28.738 0.224 0.000 1.195 190 Q HN 0.363 nan 8.270 nan 0.000 0.386 191 D N 3.432 123.990 120.400 0.262 0.000 2.835 191 D HA -0.217 4.418 4.640 -0.008 0.000 0.230 191 D C -0.205 176.284 176.300 0.315 0.000 1.130 191 D CA 1.100 55.273 54.000 0.289 0.000 0.738 191 D CB -1.423 39.566 40.800 0.315 0.000 1.090 191 D HN 0.823 nan 8.370 nan 0.000 0.433 192 L N -1.731 119.547 121.223 0.091 0.000 3.548 192 L HA -0.267 4.068 4.340 -0.008 0.000 0.443 192 L C 1.786 178.167 176.870 -0.814 0.000 1.286 192 L CA 0.768 55.427 54.840 -0.301 0.000 0.863 192 L CB -2.467 39.476 42.059 -0.194 0.000 1.734 192 L HN 0.114 nan 8.230 nan 0.000 0.873 193 T N -0.315 113.762 114.554 -0.796 0.000 2.721 193 T HA -0.241 4.105 4.350 -0.008 0.000 0.268 193 T C 1.468 175.125 174.700 -1.738 0.000 1.038 193 T CA 2.181 63.278 62.100 -1.672 0.000 1.145 193 T CB -0.346 67.846 68.868 -1.126 0.000 0.858 193 T HN 0.693 nan 8.240 nan 0.000 0.459 194 F N -0.160 119.234 119.950 -0.925 0.000 2.250 194 F HA -0.043 4.479 4.527 -0.008 0.000 0.301 194 F C 2.009 177.420 175.800 -0.648 0.000 1.077 194 F CA 0.377 57.931 58.000 -0.743 0.000 1.348 194 F CB -1.241 37.598 39.000 -0.268 0.000 1.040 194 F HN 0.190 nan 8.300 nan 0.000 0.509 195 Y N 0.071 119.745 120.300 -1.044 0.000 2.337 195 Y HA -0.113 4.433 4.550 -0.008 0.000 0.293 195 Y C 1.965 177.629 175.900 -0.392 0.000 1.123 195 Y CA 0.784 58.566 58.100 -0.530 0.000 1.201 195 Y CB -0.195 37.981 38.460 -0.473 0.000 1.011 195 Y HN 0.334 nan 8.280 nan 0.000 0.545 196 W N -2.537 118.542 121.300 -0.368 0.000 2.871 196 W HA 0.426 5.082 4.660 -0.008 0.000 0.340 196 W C 1.374 177.673 176.519 -0.367 0.000 1.058 196 W CA 0.645 57.800 57.345 -0.317 0.000 1.633 196 W CB -0.854 28.458 29.460 -0.247 0.000 1.067 196 W HN -0.043 nan 8.180 nan 0.000 0.554 197 G N 2.449 110.662 108.800 -0.978 0.000 2.422 197 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.218 197 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.218 197 G C 1.714 176.297 174.900 -0.529 0.000 1.146 197 G CA 2.215 46.672 45.100 -1.072 0.000 0.769 197 G HN 0.297 nan 8.290 nan 0.000 0.547 198 S N 0.508 115.928 115.700 -0.466 0.000 2.382 198 S HA 0.050 4.516 4.470 -0.008 0.000 0.228 198 S C 2.416 176.993 174.600 -0.039 0.000 1.027 198 S CA 1.487 59.663 58.200 -0.040 0.000 0.991 198 S CB -0.684 62.531 63.200 0.025 0.000 0.823 198 S HN 0.408 nan 8.310 nan 0.000 0.469 199 G N 1.484 110.257 108.800 -0.046 0.000 2.598 199 G HA2 0.223 4.178 3.960 -0.008 0.000 0.215 199 G HA3 0.223 4.178 3.960 -0.008 0.000 0.215 199 G C 1.277 176.078 174.900 -0.164 0.000 1.131 199 G CA 0.745 45.845 45.100 -0.000 0.000 0.785 199 G HN 0.860 nan 8.290 nan 0.000 0.539 200 I N -4.597 115.733 120.570 -0.399 0.000 4.557 200 I HA 0.718 4.883 4.170 -0.008 0.000 0.333 200 I C 0.359 175.896 176.117 -0.967 0.000 1.332 200 I CA -0.341 60.575 61.300 -0.641 0.000 1.240 200 I CB 0.826 38.720 38.000 -0.176 0.000 1.312 200 I HN 0.041 nan 8.210 nan 0.000 0.457 201 A N 0.989 123.323 122.820 -0.811 0.000 2.594 201 A HA 0.567 4.883 4.320 -0.008 0.000 0.291 201 A C -0.739 176.840 177.584 -0.008 0.000 1.105 201 A CA -0.576 51.296 52.037 -0.276 0.000 0.694 201 A CB 1.049 19.922 19.000 -0.211 0.000 1.291 201 A HN 0.162 nan 8.150 nan 0.000 0.410 202 N N -0.366 118.313 118.700 -0.035 0.000 2.405 202 N HA 0.164 4.899 4.740 -0.008 0.000 0.175 202 N C 0.180 175.572 175.510 -0.196 0.000 1.051 202 N CA 0.909 53.816 53.050 -0.239 0.000 0.899 202 N CB 0.384 38.260 38.487 -1.017 0.000 1.000 202 N HN 0.792 nan 8.380 nan 0.000 0.451 203 S N -0.527 115.088 115.700 -0.141 0.000 2.565 203 S HA 0.622 5.087 4.470 -0.008 0.000 0.269 203 S C -2.191 172.309 174.600 -0.167 0.000 1.153 203 S CA -1.176 56.837 58.200 -0.312 0.000 0.835 203 S CB 0.681 63.875 63.200 -0.009 0.000 1.122 203 S HN 0.344 nan 8.310 nan 0.000 0.462 204 W N 0.419 121.641 121.300 -0.130 0.000 3.042 204 W HA 0.709 5.364 4.660 -0.008 0.000 0.337 204 W C -0.507 175.926 176.519 -0.143 0.000 1.086 204 W CA -1.055 56.148 57.345 -0.235 0.000 1.236 204 W CB 0.890 30.126 29.460 -0.372 0.000 1.381 204 W HN 0.570 nan 8.180 nan 0.000 0.472 205 R N 3.765 124.278 120.500 0.022 0.000 2.585 205 R HA 0.107 4.442 4.340 -0.008 0.000 0.275 205 R C 0.572 176.948 176.300 0.127 0.000 1.018 205 R CA 0.064 56.200 56.100 0.061 0.000 1.072 205 R CB 0.711 31.071 30.300 0.101 0.000 0.953 205 R HN 0.882 nan 8.270 nan 0.000 0.419 206 M N -1.466 118.214 119.600 0.133 0.000 2.347 206 M HA 0.211 4.686 4.480 -0.008 0.000 0.302 206 M C -0.162 176.239 176.300 0.168 0.000 1.051 206 M CA -0.574 54.831 55.300 0.173 0.000 0.988 206 M CB 0.276 32.980 32.600 0.174 0.000 1.475 206 M HN 0.361 nan 8.290 nan 0.000 0.530 207 S N -1.440 114.373 115.700 0.187 0.000 2.625 207 S HA 0.890 5.356 4.470 -0.008 0.000 0.271 207 S C 0.095 174.830 174.600 0.225 0.000 1.161 207 S CA -0.463 57.847 58.200 0.183 0.000 0.820 207 S CB 0.540 63.804 63.200 0.107 0.000 1.137 207 S HN 0.529 nan 8.310 nan 0.000 0.470 208 G N 0.320 109.184 108.800 0.106 0.000 2.699 208 G HA2 0.391 4.346 3.960 -0.008 0.000 0.246 208 G HA3 0.391 4.346 3.960 -0.008 0.000 0.246 208 G C -0.765 174.150 174.900 0.025 0.000 1.219 208 G CA -0.363 44.699 45.100 -0.063 0.000 0.866 208 G HN 0.739 nan 8.290 nan 0.000 0.572 209 D N -0.710 119.694 120.400 0.007 0.000 2.455 209 D HA 0.114 4.749 4.640 -0.008 0.000 0.241 209 D C 0.795 177.119 176.300 0.039 0.000 1.138 209 D CA -0.170 53.873 54.000 0.072 0.000 0.877 209 D CB 1.518 42.376 40.800 0.096 0.000 1.187 209 D HN 0.104 nan 8.370 nan 0.000 0.451 210 V N 2.083 122.044 119.914 0.078 0.000 3.096 210 V HA 0.267 4.382 4.120 -0.008 0.000 0.306 210 V C 0.481 176.546 176.094 -0.048 0.000 1.088 210 V CA 0.561 62.890 62.300 0.048 0.000 1.129 210 V CB 1.645 33.558 31.823 0.149 0.000 1.014 210 V HN 0.694 nan 8.190 nan 0.000 0.486 211 T N 3.142 117.644 114.554 -0.087 0.000 2.865 211 T HA 0.612 4.957 4.350 -0.008 0.000 0.294 211 T C -0.169 174.473 174.700 -0.097 0.000 1.119 211 T CA -0.075 61.963 62.100 -0.103 0.000 1.007 211 T CB 1.530 70.334 68.868 -0.108 0.000 1.225 211 T HN 1.139 nan 8.240 nan 0.000 0.515 212 A N 2.942 125.723 122.820 -0.066 0.000 3.029 212 A HA 0.419 4.735 4.320 -0.008 0.000 0.251 212 A C 0.109 177.671 177.584 -0.037 0.000 1.749 212 A CA 0.136 52.135 52.037 -0.063 0.000 1.386 212 A CB -0.503 18.478 19.000 -0.030 0.000 1.043 212 A HN 0.544 nan 8.150 nan 0.000 0.638 213 E N -0.803 119.364 120.200 -0.055 0.000 2.292 213 E HA 0.273 4.618 4.350 -0.008 0.000 0.272 213 E C -0.395 176.203 176.600 -0.004 0.000 0.881 213 E CA -0.579 55.814 56.400 -0.010 0.000 0.754 213 E CB 1.374 31.033 29.700 -0.068 0.000 1.201 213 E HN 0.328 nan 8.360 nan 0.000 0.425 214 F N 2.032 121.931 119.950 -0.085 0.000 2.270 214 F HA -0.110 4.413 4.527 -0.008 0.000 0.295 214 F C 1.942 177.657 175.800 -0.141 0.000 1.087 214 F CA 1.976 59.888 58.000 -0.147 0.000 1.365 214 F CB 0.591 39.487 39.000 -0.173 0.000 1.056 214 F HN 0.550 nan 8.300 nan 0.000 0.506 215 T N -3.363 111.192 114.554 0.001 0.000 3.028 215 T HA 0.180 4.526 4.350 -0.008 0.000 0.262 215 T C 0.920 175.587 174.700 -0.055 0.000 0.916 215 T CA -0.471 61.608 62.100 -0.035 0.000 0.873 215 T CB -0.403 68.530 68.868 0.109 0.000 1.232 215 T HN 0.003 nan 8.240 nan 0.000 0.529 216 R N 3.126 123.531 120.500 -0.158 0.000 2.473 216 R HA 0.195 4.530 4.340 -0.008 0.000 0.315 216 R C -2.526 173.604 176.300 -0.283 0.000 0.972 216 R CA -1.124 54.699 56.100 -0.462 0.000 1.047 216 R CB -0.060 29.767 30.300 -0.788 0.000 0.932 216 R HN 0.236 nan 8.270 nan 0.000 0.411 217 P HA 0.013 nan 4.420 nan 0.000 0.268 217 P C -1.144 176.056 177.300 -0.168 0.000 1.205 217 P CA 0.156 63.176 63.100 -0.133 0.000 0.771 217 P CB 0.675 32.335 31.700 -0.068 0.000 0.858 218 D N 0.454 120.773 120.400 -0.135 0.000 2.879 218 D HA 0.093 4.728 4.640 -0.008 0.000 0.236 218 D C 0.855 177.081 176.300 -0.124 0.000 1.171 218 D CA -0.321 53.590 54.000 -0.148 0.000 0.868 218 D CB 1.763 42.467 40.800 -0.160 0.000 1.598 218 D HN 0.265 nan 8.370 nan 0.000 0.497 219 S N 3.143 118.770 115.700 -0.121 0.000 2.442 219 S HA -0.133 4.332 4.470 -0.008 0.000 0.236 219 S C 1.437 175.959 174.600 -0.130 0.000 1.007 219 S CA 0.646 58.783 58.200 -0.104 0.000 0.965 219 S CB -0.053 63.097 63.200 -0.083 0.000 0.773 219 S HN 0.504 nan 8.310 nan 0.000 0.504 220 R N -0.313 120.101 120.500 -0.143 0.000 2.307 220 R HA 0.210 4.545 4.340 -0.008 0.000 0.199 220 R C 0.492 176.716 176.300 -0.127 0.000 1.000 220 R CA 0.510 56.539 56.100 -0.119 0.000 1.023 220 R CB -0.195 30.041 30.300 -0.107 0.000 0.908 220 R HN 0.458 nan 8.270 nan 0.000 0.473 221 c N 2.167 120.689 118.600 -0.130 0.000 3.169 221 c HA 0.398 4.964 4.570 -0.008 0.000 0.232 221 c C -1.499 172.529 174.090 -0.103 0.000 1.316 221 c CA -2.084 54.180 56.329 -0.109 0.000 1.545 221 c CB 0.545 43.015 42.510 -0.067 0.000 1.785 221 c HN 0.253 nan 8.230 nan 0.000 0.454 222 P HA 0.033 nan 4.420 nan 0.000 0.226 222 P C 0.326 177.608 177.300 -0.031 0.000 1.153 222 P CA 0.559 63.610 63.100 -0.080 0.000 0.777 222 P CB -0.109 31.539 31.700 -0.088 0.000 0.794 223 c N 2.976 121.566 118.600 -0.017 0.000 2.394 223 c HA 0.232 4.798 4.570 -0.008 0.000 0.362 223 c C 1.044 175.136 174.090 0.003 0.000 1.268 223 c CA -0.696 55.636 56.329 0.005 0.000 1.828 223 c CB -0.657 41.868 42.510 0.026 0.000 2.442 223 c HN 0.359 nan 8.230 nan 0.000 0.549 224 D N 2.061 122.464 120.400 0.006 0.000 2.414 224 D HA 0.243 4.879 4.640 -0.008 0.000 0.259 224 D C 1.424 177.744 176.300 0.034 0.000 1.269 224 D CA -0.026 53.983 54.000 0.015 0.000 1.028 224 D CB 0.209 41.019 40.800 0.018 0.000 1.093 224 D HN 0.498 nan 8.370 nan 0.000 0.545 225 G N -1.119 107.711 108.800 0.050 0.000 2.448 225 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.219 225 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.219 225 G C 0.897 175.850 174.900 0.087 0.000 1.127 225 G CA 0.548 45.687 45.100 0.064 0.000 0.766 225 G HN 0.481 nan 8.290 nan 0.000 0.552 226 D N -0.305 120.149 120.400 0.089 0.000 2.349 226 D HA 0.036 4.671 4.640 -0.008 0.000 0.215 226 D C 1.060 177.408 176.300 0.080 0.000 1.016 226 D CA 0.184 54.251 54.000 0.113 0.000 0.870 226 D CB 0.256 41.115 40.800 0.098 0.000 0.917 226 D HN 0.433 nan 8.370 nan 0.000 0.524 227 E N 0.785 120.994 120.200 0.014 0.000 2.201 227 E HA 0.014 4.359 4.350 -0.008 0.000 0.272 227 E C 0.559 177.105 176.600 -0.090 0.000 1.228 227 E CA -0.375 55.961 56.400 -0.105 0.000 1.305 227 E CB -0.131 29.535 29.700 -0.058 0.000 1.381 227 E HN 0.288 nan 8.360 nan 0.000 0.475 228 Y N 0.163 120.489 120.300 0.044 0.000 2.274 228 Y HA -0.040 4.505 4.550 -0.008 0.000 0.290 228 Y C 0.880 176.847 175.900 0.113 0.000 1.145 228 Y CA 0.323 58.454 58.100 0.051 0.000 1.203 228 Y CB -0.125 38.330 38.460 -0.009 0.000 0.984 228 Y HN 0.141 nan 8.280 nan 0.000 0.533 229 D N 1.269 121.466 120.400 -0.339 0.000 2.499 229 D HA 0.154 4.789 4.640 -0.008 0.000 0.225 229 D C -1.211 175.060 176.300 -0.049 0.000 1.124 229 D CA -0.664 53.292 54.000 -0.074 0.000 0.938 229 D CB 0.163 40.892 40.800 -0.118 0.000 1.014 229 D HN 0.383 nan 8.370 nan 0.000 0.517 230 c N 4.386 123.020 118.600 0.056 0.000 2.355 230 c HA 0.479 5.044 4.570 -0.008 0.000 0.332 230 c C 1.028 175.200 174.090 0.136 0.000 1.255 230 c CA -0.679 55.697 56.329 0.078 0.000 1.792 230 c CB 0.622 43.191 42.510 0.097 0.000 2.300 230 c HN 0.521 nan 8.230 nan 0.000 0.515 231 K N 3.030 123.514 120.400 0.141 0.000 2.374 231 K HA 0.093 4.408 4.320 -0.008 0.000 0.196 231 K C -0.380 176.347 176.600 0.210 0.000 1.023 231 K CA 0.597 56.986 56.287 0.169 0.000 1.103 231 K CB 0.140 32.719 32.500 0.132 0.000 0.848 231 K HN 0.835 nan 8.250 nan 0.000 0.528 232 Y N 0.196 120.536 120.300 0.067 0.000 2.563 232 Y HA 0.246 4.791 4.550 -0.008 0.000 0.351 232 Y C 0.929 176.832 175.900 0.006 0.000 1.087 232 Y CA -0.551 57.567 58.100 0.030 0.000 1.272 232 Y CB 0.899 39.370 38.460 0.018 0.000 1.095 232 Y HN -0.020 nan 8.280 nan 0.000 0.620 233 A N 3.217 126.194 122.820 0.261 0.000 1.908 233 A HA 0.146 4.461 4.320 -0.008 0.000 0.218 233 A C 1.698 179.239 177.584 -0.072 0.000 1.181 233 A CA 1.987 54.083 52.037 0.099 0.000 0.627 233 A CB -1.119 17.985 19.000 0.173 0.000 0.818 233 A HN 1.322 nan 8.150 nan 0.000 0.445 234 G N -1.230 107.463 108.800 -0.178 0.000 2.564 234 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.273 234 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.273 234 G C 0.160 175.005 174.900 -0.092 0.000 1.242 234 G CA 0.677 45.639 45.100 -0.229 0.000 0.951 234 G HN 1.955 nan 8.290 nan 0.000 0.564 235 F N -4.767 115.040 119.950 -0.239 0.000 3.169 235 F HA 0.673 5.196 4.527 -0.007 0.000 0.325 235 F C 0.544 176.326 175.800 -0.031 0.000 1.175 235 F CA -0.323 57.572 58.000 -0.175 0.000 0.887 235 F CB 0.597 39.470 39.000 -0.212 0.000 1.457 235 F HN 0.969 nan 8.300 nan 0.000 0.496 236 H N -1.098 117.786 119.070 -0.309 0.000 2.791 236 H HA -0.182 4.369 4.556 -0.008 0.000 0.302 236 H C -0.516 174.696 175.328 -0.193 0.000 1.198 236 H CA 0.630 56.478 56.048 -0.333 0.000 1.145 236 H CB -1.836 27.612 29.762 -0.523 0.000 1.385 236 H HN 0.652 nan 8.280 nan 0.000 0.409 237 c N 2.167 120.732 118.600 -0.058 0.000 2.593 237 c HA 0.317 4.882 4.570 -0.008 0.000 0.409 237 c C 1.551 175.609 174.090 -0.053 0.000 1.304 237 c CA 0.049 56.353 56.329 -0.042 0.000 2.007 237 c CB 0.755 43.261 42.510 -0.007 0.000 2.614 237 c HN 0.653 nan 8.230 nan 0.000 0.585 238 S N 2.889 118.544 115.700 -0.076 0.000 2.600 238 S HA 0.292 4.758 4.470 -0.008 0.000 0.265 238 S C 1.021 175.556 174.600 -0.109 0.000 1.325 238 S CA -0.428 57.705 58.200 -0.112 0.000 1.002 238 S CB 0.291 63.408 63.200 -0.137 0.000 0.921 238 S HN 0.588 nan 8.310 nan 0.000 0.554 239 I N 0.559 121.003 120.570 -0.209 0.000 2.118 239 I HA -0.215 3.950 4.170 -0.008 0.000 0.241 239 I C 2.484 178.517 176.117 -0.139 0.000 1.070 239 I CA 1.508 62.678 61.300 -0.217 0.000 1.327 239 I CB -0.308 37.362 38.000 -0.551 0.000 1.034 239 I HN 0.599 nan 8.210 nan 0.000 0.405 240 M N -0.103 119.265 119.600 -0.386 0.000 2.229 240 M HA -0.180 4.295 4.480 -0.008 0.000 0.264 240 M C 2.115 178.357 176.300 -0.098 0.000 1.063 240 M CA 1.372 56.501 55.300 -0.284 0.000 1.114 240 M CB -1.699 30.680 32.600 -0.367 0.000 1.387 240 M HN 0.391 nan 8.290 nan 0.000 0.420 241 N N 1.147 119.801 118.700 -0.077 0.000 2.104 241 N HA -0.145 4.590 4.740 -0.008 0.000 0.190 241 N C 1.668 177.180 175.510 0.004 0.000 1.024 241 N CA 1.418 54.455 53.050 -0.022 0.000 0.853 241 N CB -0.029 38.442 38.487 -0.027 0.000 1.008 241 N HN 0.366 nan 8.380 nan 0.000 0.424 242 I N 0.442 121.022 120.570 0.016 0.000 2.333 242 I HA -0.202 3.963 4.170 -0.008 0.000 0.246 242 I C 2.364 178.436 176.117 -0.075 0.000 1.106 242 I CA 0.291 61.597 61.300 0.010 0.000 1.411 242 I CB -0.179 37.873 38.000 0.086 0.000 1.082 242 I HN 0.117 nan 8.210 nan 0.000 0.420 243 L N 1.242 122.423 121.223 -0.069 0.000 2.042 243 L HA -0.227 4.108 4.340 -0.008 0.000 0.210 243 L C 2.113 178.998 176.870 0.025 0.000 1.076 243 L CA 1.964 56.733 54.840 -0.117 0.000 0.749 243 L CB -0.862 41.164 42.059 -0.054 0.000 0.893 243 L HN 0.203 nan 8.230 nan 0.000 0.432 244 N N 0.041 118.770 118.700 0.047 0.000 2.120 244 N HA -0.189 4.546 4.740 -0.008 0.000 0.188 244 N C 1.784 177.327 175.510 0.054 0.000 1.024 244 N CA 1.494 54.586 53.050 0.069 0.000 0.852 244 N CB -0.232 38.288 38.487 0.056 0.000 1.003 244 N HN 0.406 nan 8.380 nan 0.000 0.424 245 K N 0.536 120.965 120.400 0.047 0.000 2.103 245 K HA -0.021 4.295 4.320 -0.008 0.000 0.207 245 K C 1.908 178.519 176.600 0.019 0.000 1.048 245 K CA 1.346 57.675 56.287 0.070 0.000 0.930 245 K CB -0.121 32.422 32.500 0.072 0.000 0.716 245 K HN 0.159 nan 8.250 nan 0.000 0.444 246 A N 1.143 123.946 122.820 -0.028 0.000 2.014 246 A HA 0.022 4.337 4.320 -0.008 0.000 0.218 246 A C 2.279 179.835 177.584 -0.047 0.000 1.163 246 A CA 1.313 53.307 52.037 -0.073 0.000 0.652 246 A CB -0.491 18.411 19.000 -0.163 0.000 0.808 246 A HN 0.307 nan 8.150 nan 0.000 0.449 247 A N 1.211 124.050 122.820 0.030 0.000 1.884 247 A HA -0.164 4.151 4.320 -0.008 0.000 0.219 247 A C 0.497 177.965 177.584 -0.194 0.000 1.197 247 A CA 2.076 54.117 52.037 0.005 0.000 0.637 247 A CB -1.752 17.185 19.000 -0.106 0.000 0.827 247 A HN 0.531 nan 8.150 nan 0.000 0.450 248 P HA -0.047 nan 4.420 nan 0.000 0.229 248 P C 1.240 178.266 177.300 -0.457 0.000 1.160 248 P CA 0.954 63.808 63.100 -0.411 0.000 0.777 248 P CB -0.161 31.182 31.700 -0.595 0.000 0.814 249 M N -1.061 118.288 119.600 -0.419 0.000 2.558 249 M HA 0.095 4.570 4.480 -0.008 0.000 0.255 249 M C 2.174 178.341 176.300 -0.222 0.000 1.113 249 M CA 0.981 56.002 55.300 -0.465 0.000 1.097 249 M CB -0.761 31.626 32.600 -0.356 0.000 1.426 249 M HN -0.064 nan 8.290 nan 0.000 0.488 250 G N 1.655 110.374 108.800 -0.134 0.000 2.469 250 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.220 250 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.220 250 G C 1.394 176.278 174.900 -0.026 0.000 1.136 250 G CA 0.963 46.042 45.100 -0.035 0.000 0.759 250 G HN 0.694 nan 8.290 nan 0.000 0.562 251 Q N -0.295 119.456 119.800 -0.081 0.000 2.364 251 Q HA -0.017 4.318 4.340 -0.008 0.000 0.209 251 Q C 1.296 177.287 176.000 -0.016 0.000 0.977 251 Q CA 1.407 57.181 55.803 -0.049 0.000 0.885 251 Q CB -0.273 28.416 28.738 -0.081 0.000 0.941 251 Q HN 0.465 nan 8.270 nan 0.000 0.464 252 N N 0.108 118.797 118.700 -0.019 0.000 2.235 252 N HA 0.294 5.029 4.740 -0.008 0.000 0.209 252 N C -0.791 174.824 175.510 0.174 0.000 1.122 252 N CA 0.215 53.312 53.050 0.079 0.000 0.845 252 N CB 1.200 39.762 38.487 0.125 0.000 1.004 252 N HN 0.368 nan 8.380 nan 0.000 0.499 253 A N -0.412 122.472 122.820 0.106 0.000 2.350 253 A HA 0.975 5.290 4.320 -0.008 0.000 0.318 253 A C 0.383 177.907 177.584 -0.100 0.000 1.132 253 A CA -0.245 51.819 52.037 0.045 0.000 0.811 253 A CB 1.233 20.282 19.000 0.083 0.000 1.313 253 A HN 0.179 nan 8.150 nan 0.000 0.454 254 G N -1.649 106.857 108.800 -0.490 0.000 2.327 254 G HA2 0.479 4.434 3.960 -0.008 0.000 0.291 254 G HA3 0.479 4.434 3.960 -0.008 0.000 0.291 254 G C -0.936 173.246 174.900 -1.195 0.000 1.290 254 G CA -0.163 44.584 45.100 -0.588 0.000 0.857 254 G HN 1.342 nan 8.290 nan 0.000 0.520 255 V N 1.469 121.062 119.914 -0.535 0.000 2.644 255 V HA 0.282 4.398 4.120 -0.008 0.000 0.303 255 V C 1.906 177.778 176.094 -0.371 0.000 1.058 255 V CA 2.702 64.834 62.300 -0.279 0.000 1.228 255 V CB 0.167 31.993 31.823 0.005 0.000 0.861 255 V HN 2.703 nan 8.190 nan 0.000 0.484 256 G N 3.632 112.226 108.800 -0.343 0.000 2.234 256 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.235 256 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.235 256 G C 0.440 175.134 174.900 -0.345 0.000 0.997 256 G CA -0.121 44.851 45.100 -0.212 0.000 0.623 256 G HN 1.828 nan 8.290 nan 0.000 0.514 257 G N -0.734 107.596 108.800 -0.784 0.000 2.513 257 G HA2 0.516 4.471 3.960 -0.008 0.000 0.282 257 G HA3 0.516 4.471 3.960 -0.008 0.000 0.282 257 G C -0.859 173.394 174.900 -1.078 0.000 1.397 257 G CA -0.453 44.307 45.100 -0.566 0.000 1.291 257 G HN 0.455 nan 8.290 nan 0.000 0.596 258 W N 1.295 122.063 121.300 -0.887 0.000 2.689 258 W HA 0.470 5.126 4.660 -0.008 0.000 0.340 258 W C 0.105 175.815 176.519 -1.349 0.000 1.060 258 W CA -1.117 55.755 57.345 -0.788 0.000 1.218 258 W CB 1.579 30.795 29.460 -0.406 0.000 1.410 258 W HN 0.260 nan 8.180 nan 0.000 0.528 259 N N 2.186 120.551 118.700 -0.558 0.000 2.492 259 N HA 0.010 4.745 4.740 -0.008 0.000 0.260 259 N C -1.015 174.281 175.510 -0.357 0.000 1.215 259 N CA 0.338 53.091 53.050 -0.494 0.000 0.923 259 N CB 0.798 39.197 38.487 -0.146 0.000 1.092 259 N HN 0.369 nan 8.380 nan 0.000 0.448 260 D N 2.261 122.478 120.400 -0.306 0.000 2.471 260 D HA 0.192 4.828 4.640 -0.008 0.000 0.245 260 D C 0.354 176.572 176.300 -0.138 0.000 1.116 260 D CA -0.466 53.426 54.000 -0.179 0.000 0.853 260 D CB 0.702 41.435 40.800 -0.111 0.000 1.123 260 D HN 0.323 nan 8.370 nan 0.000 0.540 261 L N 2.335 123.406 121.223 -0.252 0.000 2.653 261 L HA 0.224 4.559 4.340 -0.008 0.000 0.232 261 L C 0.335 177.313 176.870 0.180 0.000 1.169 261 L CA -0.132 54.522 54.840 -0.311 0.000 0.951 261 L CB -0.850 40.478 42.059 -1.220 0.000 1.181 261 L HN 0.471 nan 8.230 nan 0.000 0.460 262 D N -0.054 120.483 120.400 0.228 0.000 10.696 262 D HA -0.180 4.455 4.640 -0.008 0.000 0.353 262 D C -0.352 176.196 176.300 0.413 0.000 3.125 262 D CA 0.297 54.479 54.000 0.304 0.000 2.612 262 D CB 0.159 41.129 40.800 0.283 0.000 1.223 262 D HN 0.076 nan 8.370 nan 0.000 0.947 263 N N 0.369 119.242 118.700 0.288 0.000 2.395 263 N HA 0.223 4.959 4.740 -0.008 0.000 0.246 263 N C -0.138 175.534 175.510 0.270 0.000 1.246 263 N CA 0.002 53.205 53.050 0.256 0.000 0.879 263 N CB 0.075 38.664 38.487 0.171 0.000 1.098 263 N HN 0.324 nan 8.380 nan 0.000 0.444 264 L N 1.664 123.027 121.223 0.233 0.000 2.490 264 L HA 0.011 4.347 4.340 -0.008 0.000 0.274 264 L C 1.577 178.600 176.870 0.255 0.000 1.201 264 L CA 0.283 55.212 54.840 0.148 0.000 0.869 264 L CB 0.484 42.650 42.059 0.178 0.000 1.123 264 L HN 0.431 nan 8.230 nan 0.000 0.484 265 E N 1.903 122.294 120.200 0.317 0.000 2.463 265 E HA 0.073 4.418 4.350 -0.008 0.000 0.193 265 E C -0.049 176.621 176.600 0.116 0.000 1.041 265 E CA -0.071 56.416 56.400 0.145 0.000 0.879 265 E CB 0.446 30.132 29.700 -0.022 0.000 0.997 265 E HN 0.358 nan 8.360 nan 0.000 0.478 266 V N 1.325 121.293 119.914 0.091 0.000 2.557 266 V HA 0.053 4.168 4.120 -0.008 0.000 0.301 266 V C 1.544 177.667 176.094 0.047 0.000 1.026 266 V CA 1.396 63.627 62.300 -0.115 0.000 1.137 266 V CB 0.207 31.629 31.823 -0.669 0.000 0.917 266 V HN 0.565 nan 8.190 nan 0.000 0.484 267 G N 3.598 112.410 108.800 0.020 0.000 2.162 267 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.260 267 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.260 267 G C -0.058 174.889 174.900 0.079 0.000 0.976 267 G CA 0.072 45.226 45.100 0.089 0.000 0.655 267 G HN 0.877 nan 8.290 nan 0.000 0.533 268 V N 0.060 120.010 119.914 0.059 0.000 2.555 268 V HA 0.848 4.963 4.120 -0.008 0.000 0.302 268 V C 1.401 177.498 176.094 0.005 0.000 1.038 268 V CA 0.304 62.624 62.300 0.034 0.000 0.887 268 V CB 0.876 32.727 31.823 0.048 0.000 0.991 268 V HN 1.959 nan 8.190 nan 0.000 0.434 269 G N 4.946 113.741 108.800 -0.008 0.000 2.566 269 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.280 269 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.280 269 G C 0.063 174.955 174.900 -0.013 0.000 1.225 269 G CA 0.753 45.846 45.100 -0.012 0.000 0.966 269 G HN 0.908 nan 8.290 nan 0.000 0.560 270 N N 0.129 118.822 118.700 -0.010 0.000 2.541 270 N HA 0.449 5.184 4.740 -0.008 0.000 0.297 270 N C 0.028 175.529 175.510 -0.015 0.000 1.503 270 N CA -0.439 52.603 53.050 -0.013 0.000 0.919 270 N CB 0.581 39.062 38.487 -0.009 0.000 1.305 270 N HN 0.458 nan 8.380 nan 0.000 0.501 271 L N 1.198 122.408 121.223 -0.022 0.000 2.456 271 L HA 0.141 4.476 4.340 -0.008 0.000 0.272 271 L C 1.446 178.277 176.870 -0.066 0.000 1.189 271 L CA -0.185 54.635 54.840 -0.034 0.000 0.846 271 L CB 0.254 42.291 42.059 -0.038 0.000 1.111 271 L HN 0.303 nan 8.230 nan 0.000 0.475 272 T N -2.205 112.295 114.554 -0.090 0.000 2.766 272 T HA -0.013 4.332 4.350 -0.008 0.000 0.295 272 T C 0.764 175.374 174.700 -0.150 0.000 1.024 272 T CA -0.385 61.645 62.100 -0.118 0.000 1.018 272 T CB 0.937 69.722 68.868 -0.138 0.000 1.002 272 T HN 0.683 nan 8.240 nan 0.000 0.532 273 D N -0.180 120.125 120.400 -0.158 0.000 2.117 273 D HA -0.112 4.523 4.640 -0.008 0.000 0.197 273 D C 1.666 177.808 176.300 -0.264 0.000 0.987 273 D CA 1.217 55.098 54.000 -0.199 0.000 0.829 273 D CB -0.222 40.470 40.800 -0.180 0.000 0.961 273 D HN 0.583 nan 8.370 nan 0.000 0.460 274 D N 0.202 120.452 120.400 -0.251 0.000 2.117 274 D HA -0.141 4.494 4.640 -0.008 0.000 0.197 274 D C 1.920 178.023 176.300 -0.327 0.000 0.987 274 D CA 0.814 54.642 54.000 -0.287 0.000 0.829 274 D CB -0.158 40.501 40.800 -0.236 0.000 0.961 274 D HN 0.475 nan 8.370 nan 0.000 0.460 275 E N 0.708 120.698 120.200 -0.350 0.000 2.077 275 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 275 E C 2.039 178.542 176.600 -0.161 0.000 0.989 275 E CA 0.760 56.892 56.400 -0.446 0.000 0.800 275 E CB 0.006 29.485 29.700 -0.368 0.000 0.746 275 E HN 0.392 nan 8.360 nan 0.000 0.452 276 E N 0.656 120.762 120.200 -0.157 0.000 2.106 276 E HA -0.148 4.197 4.350 -0.008 0.000 0.192 276 E C 1.987 178.492 176.600 -0.158 0.000 0.984 276 E CA 0.725 57.053 56.400 -0.120 0.000 0.806 276 E CB 0.073 29.665 29.700 -0.180 0.000 0.750 276 E HN 0.150 nan 8.360 nan 0.000 0.458 277 K N 0.550 120.767 120.400 -0.304 0.000 2.057 277 K HA -0.079 4.236 4.320 -0.008 0.000 0.206 277 K C 2.257 178.751 176.600 -0.176 0.000 1.050 277 K CA 0.964 56.983 56.287 -0.447 0.000 0.935 277 K CB -0.125 31.831 32.500 -0.908 0.000 0.715 277 K HN 0.022 nan 8.250 nan 0.000 0.439 278 A N 1.367 124.102 122.820 -0.140 0.000 1.883 278 A HA -0.248 4.068 4.320 -0.008 0.000 0.217 278 A C 2.047 179.671 177.584 0.067 0.000 1.186 278 A CA 2.033 54.062 52.037 -0.014 0.000 0.624 278 A CB -0.833 18.232 19.000 0.108 0.000 0.822 278 A HN 0.397 nan 8.150 nan 0.000 0.444 279 H N -1.474 117.590 119.070 -0.010 0.000 2.293 279 H HA -0.133 4.418 4.556 -0.008 0.000 0.300 279 H C 1.704 176.907 175.328 -0.209 0.000 1.082 279 H CA 2.009 57.937 56.048 -0.201 0.000 1.308 279 H CB -0.648 28.938 29.762 -0.293 0.000 1.375 279 H HN 0.406 nan 8.280 nan 0.000 0.495 280 F N 0.750 120.459 119.950 -0.402 0.000 2.134 280 F HA -0.151 4.371 4.527 -0.007 0.000 0.299 280 F C 2.575 178.275 175.800 -0.167 0.000 1.097 280 F CA 1.717 59.521 58.000 -0.327 0.000 1.264 280 F CB -0.540 38.355 39.000 -0.175 0.000 1.001 280 F HN 0.148 nan 8.300 nan 0.000 0.479 281 S N 0.128 115.746 115.700 -0.138 0.000 2.368 281 S HA -0.183 4.282 4.470 -0.008 0.000 0.225 281 S C 1.981 176.194 174.600 -0.645 0.000 1.030 281 S CA 1.462 59.291 58.200 -0.619 0.000 0.999 281 S CB -0.249 62.366 63.200 -0.974 0.000 0.844 281 S HN 0.277 nan 8.310 nan 0.000 0.459 282 M N 0.051 119.439 119.600 -0.354 0.000 2.156 282 M HA 0.033 4.508 4.480 -0.008 0.000 0.264 282 M C 1.864 178.086 176.300 -0.131 0.000 1.067 282 M CA 0.944 56.073 55.300 -0.286 0.000 1.131 282 M CB -1.378 31.093 32.600 -0.215 0.000 1.368 282 M HN 0.480 nan 8.290 nan 0.000 0.416 283 W N 0.472 121.543 121.300 -0.383 0.000 2.338 283 W HA -0.206 4.450 4.660 -0.006 0.000 0.304 283 W C 2.466 178.751 176.519 -0.390 0.000 1.212 283 W CA 1.035 58.173 57.345 -0.343 0.000 1.264 283 W CB -0.328 28.931 29.460 -0.335 0.000 1.142 283 W HN 0.291 nan 8.180 nan 0.000 0.512 284 A N 0.148 122.803 122.820 -0.275 0.000 1.883 284 A HA -0.273 4.042 4.320 -0.008 0.000 0.217 284 A C 1.922 179.380 177.584 -0.211 0.000 1.186 284 A CA 1.906 53.742 52.037 -0.335 0.000 0.624 284 A CB -1.103 17.636 19.000 -0.434 0.000 0.822 284 A HN 0.293 nan 8.150 nan 0.000 0.444 285 M N 0.308 119.825 119.600 -0.140 0.000 2.229 285 M HA -0.106 4.369 4.480 -0.008 0.000 0.264 285 M C 1.722 177.960 176.300 -0.103 0.000 1.063 285 M CA 1.889 57.165 55.300 -0.040 0.000 1.114 285 M CB -0.118 32.507 32.600 0.041 0.000 1.387 285 M HN 0.416 nan 8.290 nan 0.000 0.420 286 V N -3.065 116.728 119.914 -0.200 0.000 3.646 286 V HA 0.145 4.260 4.120 -0.008 0.000 0.277 286 V C 0.357 176.362 176.094 -0.147 0.000 1.274 286 V CA 0.065 62.267 62.300 -0.164 0.000 1.164 286 V CB -0.871 30.794 31.823 -0.263 0.000 0.926 286 V HN 0.467 nan 8.190 nan 0.000 0.442 287 K N 0.675 120.950 120.400 -0.209 0.000 3.096 287 K HA -0.169 4.146 4.320 -0.008 0.000 0.266 287 K C 0.408 176.802 176.600 -0.343 0.000 1.043 287 K CA 1.081 57.168 56.287 -0.333 0.000 0.758 287 K CB -2.337 29.982 32.500 -0.303 0.000 1.260 287 K HN 0.835 nan 8.250 nan 0.000 0.481 288 S N 0.486 116.001 115.700 -0.308 0.000 2.576 288 S HA 0.376 4.841 4.470 -0.008 0.000 0.276 288 S C -2.176 172.281 174.600 -0.238 0.000 1.339 288 S CA -1.403 56.627 58.200 -0.284 0.000 1.039 288 S CB 0.670 63.633 63.200 -0.394 0.000 0.902 288 S HN 0.023 nan 8.310 nan 0.000 0.516 289 P HA 0.046 nan 4.420 nan 0.000 0.266 289 P C -1.081 176.235 177.300 0.026 0.000 1.186 289 P CA 0.457 63.512 63.100 -0.076 0.000 0.767 289 P CB 0.166 31.872 31.700 0.010 0.000 0.820 290 L N 4.119 125.365 121.223 0.039 0.000 2.356 290 L HA 0.442 4.777 4.340 -0.008 0.000 0.264 290 L C -0.046 177.010 176.870 0.310 0.000 1.029 290 L CA -0.188 54.759 54.840 0.178 0.000 0.897 290 L CB 0.165 42.283 42.059 0.099 0.000 1.256 290 L HN 0.255 nan 8.230 nan 0.000 0.444 291 I N 3.414 124.164 120.570 0.299 0.000 2.355 291 I HA 0.322 4.487 4.170 -0.008 0.000 0.288 291 I C 0.281 176.564 176.117 0.276 0.000 0.999 291 I CA -0.559 60.901 61.300 0.266 0.000 1.163 291 I CB 1.979 40.068 38.000 0.148 0.000 1.316 291 I HN 0.398 nan 8.210 nan 0.000 0.454 292 I N 5.665 126.374 120.570 0.231 0.000 2.662 292 I HA -0.004 4.161 4.170 -0.008 0.000 0.285 292 I C 1.468 177.672 176.117 0.144 0.000 1.161 292 I CA 0.564 61.908 61.300 0.073 0.000 1.415 292 I CB 0.653 38.504 38.000 -0.248 0.000 1.385 292 I HN 0.803 nan 8.210 nan 0.000 0.552 293 G N 5.015 113.939 108.800 0.206 0.000 2.887 293 G HA2 0.319 4.274 3.960 -0.008 0.000 0.211 293 G HA3 0.319 4.274 3.960 -0.008 0.000 0.211 293 G C 0.723 175.729 174.900 0.178 0.000 1.152 293 G CA 0.256 45.436 45.100 0.133 0.000 0.769 293 G HN 0.714 nan 8.290 nan 0.000 0.541 294 A N 0.535 123.512 122.820 0.263 0.000 2.346 294 A HA 0.437 4.752 4.320 -0.008 0.000 0.252 294 A C 0.254 178.047 177.584 0.348 0.000 1.089 294 A CA -0.383 51.805 52.037 0.250 0.000 0.797 294 A CB 0.220 19.385 19.000 0.274 0.000 1.047 294 A HN 0.205 nan 8.150 nan 0.000 0.494 295 N N 0.808 119.646 118.700 0.230 0.000 2.401 295 N HA 0.158 4.893 4.740 -0.008 0.000 0.255 295 N C 0.956 176.544 175.510 0.130 0.000 1.110 295 N CA 0.201 53.411 53.050 0.266 0.000 0.949 295 N CB 0.986 39.515 38.487 0.069 0.000 1.110 295 N HN 0.577 nan 8.380 nan 0.000 0.490 296 V N 1.636 121.570 119.914 0.034 0.000 2.809 296 V HA -0.028 4.088 4.120 -0.008 0.000 0.256 296 V C 0.924 176.954 176.094 -0.106 0.000 1.080 296 V CA 1.431 63.661 62.300 -0.116 0.000 1.102 296 V CB -0.742 30.896 31.823 -0.309 0.000 0.705 296 V HN 0.524 nan 8.190 nan 0.000 0.475 297 N N 1.065 119.734 118.700 -0.051 0.000 2.336 297 N HA 0.103 4.838 4.740 -0.008 0.000 0.189 297 N C 0.592 176.091 175.510 -0.019 0.000 1.113 297 N CA 0.382 53.406 53.050 -0.044 0.000 0.858 297 N CB 0.027 38.504 38.487 -0.018 0.000 0.970 297 N HN 0.505 nan 8.380 nan 0.000 0.471 298 N N 0.635 119.332 118.700 -0.005 0.000 2.636 298 N HA 0.141 4.876 4.740 -0.008 0.000 0.287 298 N C -1.934 173.575 175.510 -0.003 0.000 1.817 298 N CA -0.312 52.731 53.050 -0.012 0.000 0.842 298 N CB 0.165 38.641 38.487 -0.019 0.000 1.353 298 N HN 0.005 nan 8.380 nan 0.000 0.500 299 L N 1.488 122.705 121.223 -0.010 0.000 2.313 299 L HA 0.552 4.888 4.340 -0.008 0.000 0.283 299 L C 0.142 177.020 176.870 0.013 0.000 1.013 299 L CA -0.626 54.227 54.840 0.022 0.000 0.816 299 L CB 0.844 42.920 42.059 0.029 0.000 1.236 299 L HN 0.177 nan 8.230 nan 0.000 0.419 300 K N 4.048 124.468 120.400 0.033 0.000 2.138 300 K HA 0.555 4.870 4.320 -0.008 0.000 0.251 300 K C 0.742 177.381 176.600 0.064 0.000 1.015 300 K CA 0.116 56.418 56.287 0.026 0.000 0.917 300 K CB 0.912 33.417 32.500 0.010 0.000 1.021 300 K HN 0.619 nan 8.250 nan 0.000 0.485 301 A N 1.713 124.566 122.820 0.056 0.000 1.865 301 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 301 A C 2.338 179.982 177.584 0.100 0.000 1.191 301 A CA 2.399 54.498 52.037 0.103 0.000 0.623 301 A CB -1.339 17.701 19.000 0.066 0.000 0.826 301 A HN 0.957 nan 8.150 nan 0.000 0.444 302 S N -0.444 115.274 115.700 0.030 0.000 2.382 302 S HA -0.137 4.329 4.470 -0.008 0.000 0.228 302 S C 2.021 176.591 174.600 -0.049 0.000 1.027 302 S CA 1.722 59.910 58.200 -0.021 0.000 0.991 302 S CB -0.697 62.468 63.200 -0.058 0.000 0.823 302 S HN 0.457 nan 8.310 nan 0.000 0.469 303 S N 0.802 116.489 115.700 -0.021 0.000 2.371 303 S HA -0.005 4.460 4.470 -0.008 0.000 0.224 303 S C 1.535 176.147 174.600 0.022 0.000 1.029 303 S CA 1.010 59.170 58.200 -0.066 0.000 0.978 303 S CB -0.699 62.502 63.200 0.002 0.000 0.833 303 S HN 0.650 nan 8.310 nan 0.000 0.466 304 Y N 3.331 123.647 120.300 0.027 0.000 2.114 304 Y HA -0.238 4.307 4.550 -0.008 0.000 0.282 304 Y C 2.603 178.525 175.900 0.037 0.000 1.165 304 Y CA 1.549 59.693 58.100 0.072 0.000 1.148 304 Y CB -0.842 37.641 38.460 0.038 0.000 0.972 304 Y HN 0.357 nan 8.280 nan 0.000 0.504 305 S N -0.707 114.908 115.700 -0.141 0.000 2.481 305 S HA -0.100 4.366 4.470 -0.008 0.000 0.231 305 S C 1.999 176.531 174.600 -0.112 0.000 0.996 305 S CA 1.067 59.144 58.200 -0.204 0.000 0.942 305 S CB -0.870 62.292 63.200 -0.063 0.000 0.768 305 S HN 0.521 nan 8.310 nan 0.000 0.520 306 I N 0.264 120.732 120.570 -0.171 0.000 2.163 306 I HA -0.127 4.038 4.170 -0.008 0.000 0.240 306 I C 2.241 177.941 176.117 -0.695 0.000 1.081 306 I CA 1.473 62.609 61.300 -0.274 0.000 1.353 306 I CB -0.454 37.279 38.000 -0.446 0.000 1.054 306 I HN 0.234 nan 8.210 nan 0.000 0.407 307 Y N 0.500 120.442 120.300 -0.596 0.000 2.384 307 Y HA -0.234 4.310 4.550 -0.009 0.000 0.289 307 Y C 2.632 178.424 175.900 -0.180 0.000 1.152 307 Y CA 1.176 58.956 58.100 -0.534 0.000 1.258 307 Y CB -0.148 38.120 38.460 -0.320 0.000 0.979 307 Y HN 0.267 nan 8.280 nan 0.000 0.549 308 S N -0.907 114.740 115.700 -0.088 0.000 2.577 308 S HA 0.035 4.500 4.470 -0.008 0.000 0.219 308 S C 0.513 175.118 174.600 0.009 0.000 0.962 308 S CA -0.496 57.681 58.200 -0.039 0.000 0.921 308 S CB -0.055 62.950 63.200 -0.324 0.000 0.789 308 S HN 0.209 nan 8.310 nan 0.000 0.497 309 Q N 1.888 121.683 119.800 -0.009 0.000 2.359 309 Q HA 0.593 4.928 4.340 -0.008 0.000 0.249 309 Q C 1.111 177.096 176.000 -0.025 0.000 1.181 309 Q CA 0.266 56.035 55.803 -0.057 0.000 0.897 309 Q CB 0.319 28.890 28.738 -0.278 0.000 1.424 309 Q HN 0.449 nan 8.270 nan 0.000 0.478 310 A N 2.811 125.626 122.820 -0.008 0.000 1.948 310 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 310 A C 2.136 179.606 177.584 -0.189 0.000 1.177 310 A CA 1.951 53.977 52.037 -0.018 0.000 0.636 310 A CB -0.603 18.389 19.000 -0.014 0.000 0.815 310 A HN 0.699 nan 8.150 nan 0.000 0.449 311 S N -0.989 114.577 115.700 -0.225 0.000 2.382 311 S HA -0.118 4.347 4.470 -0.008 0.000 0.228 311 S C 1.858 176.271 174.600 -0.312 0.000 1.027 311 S CA 1.596 59.620 58.200 -0.293 0.000 0.991 311 S CB -0.345 62.703 63.200 -0.254 0.000 0.823 311 S HN 0.336 nan 8.310 nan 0.000 0.469 312 V N 1.626 121.371 119.914 -0.282 0.000 2.407 312 V HA -0.029 4.086 4.120 -0.008 0.000 0.245 312 V C 2.077 178.024 176.094 -0.244 0.000 1.041 312 V CA 1.324 63.510 62.300 -0.189 0.000 1.040 312 V CB -0.538 31.181 31.823 -0.172 0.000 0.671 312 V HN 0.474 nan 8.190 nan 0.000 0.455 313 I N 0.937 121.360 120.570 -0.246 0.000 2.264 313 I HA -0.251 3.915 4.170 -0.008 0.000 0.248 313 I C 2.655 178.343 176.117 -0.715 0.000 1.111 313 I CA 1.504 62.552 61.300 -0.419 0.000 1.382 313 I CB -0.586 37.216 38.000 -0.329 0.000 1.060 313 I HN 0.289 nan 8.210 nan 0.000 0.418 314 A N 1.113 123.482 122.820 -0.752 0.000 1.972 314 A HA -0.165 4.150 4.320 -0.008 0.000 0.219 314 A C 2.236 179.553 177.584 -0.445 0.000 1.169 314 A CA 1.287 52.893 52.037 -0.718 0.000 0.635 314 A CB -0.523 18.169 19.000 -0.515 0.000 0.810 314 A HN 0.299 nan 8.150 nan 0.000 0.446 315 I N 0.760 121.115 120.570 -0.358 0.000 2.142 315 I HA -0.244 3.921 4.170 -0.008 0.000 0.240 315 I C 2.344 178.311 176.117 -0.250 0.000 1.078 315 I CA 1.652 62.802 61.300 -0.251 0.000 1.343 315 I CB -1.611 36.290 38.000 -0.166 0.000 1.046 315 I HN 0.523 nan 8.210 nan 0.000 0.405 316 N N 0.807 119.320 118.700 -0.312 0.000 2.223 316 N HA -0.189 4.546 4.740 -0.008 0.000 0.185 316 N C 1.160 176.450 175.510 -0.368 0.000 1.016 316 N CA 0.982 53.824 53.050 -0.347 0.000 0.863 316 N CB 0.249 38.503 38.487 -0.388 0.000 0.983 316 N HN 0.415 nan 8.380 nan 0.000 0.429 317 Q N 1.034 120.612 119.800 -0.370 0.000 2.204 317 Q HA 0.077 4.412 4.340 -0.008 0.000 0.209 317 Q C -0.824 175.078 176.000 -0.163 0.000 0.861 317 Q CA -0.204 55.431 55.803 -0.281 0.000 0.971 317 Q CB -0.187 28.354 28.738 -0.328 0.000 1.095 317 Q HN 0.284 nan 8.270 nan 0.000 0.486 318 D N 1.778 122.081 120.400 -0.161 0.000 2.533 318 D HA -0.047 4.588 4.640 -0.008 0.000 0.236 318 D C -0.083 176.219 176.300 0.003 0.000 1.137 318 D CA 0.358 54.314 54.000 -0.073 0.000 0.867 318 D CB 0.802 41.564 40.800 -0.062 0.000 1.170 318 D HN 0.086 nan 8.370 nan 0.000 0.474 319 S N 3.435 119.157 115.700 0.036 0.000 2.576 319 S HA 0.142 4.607 4.470 -0.008 0.000 0.276 319 S C 0.388 175.045 174.600 0.094 0.000 1.339 319 S CA -0.790 57.456 58.200 0.076 0.000 1.039 319 S CB 0.667 63.911 63.200 0.072 0.000 0.902 319 S HN 0.615 nan 8.310 nan 0.000 0.516 320 N N 0.025 118.800 118.700 0.126 0.000 2.721 320 N HA -0.124 4.611 4.740 -0.008 0.000 0.249 320 N C 0.440 176.045 175.510 0.159 0.000 1.072 320 N CA 1.027 54.155 53.050 0.129 0.000 0.710 320 N CB -1.867 36.673 38.487 0.089 0.000 0.993 320 N HN 1.085 nan 8.380 nan 0.000 0.547 321 G N 0.216 109.156 108.800 0.234 0.000 2.224 321 G HA2 0.310 4.266 3.960 -0.008 0.000 0.239 321 G HA3 0.310 4.266 3.960 -0.008 0.000 0.239 321 G C 0.332 175.404 174.900 0.286 0.000 1.240 321 G CA -0.043 45.203 45.100 0.242 0.000 0.896 321 G HN 0.419 nan 8.290 nan 0.000 0.496 322 I N 4.132 124.811 120.570 0.181 0.000 2.418 322 I HA 0.232 4.398 4.170 -0.008 0.000 0.287 322 I C -2.169 174.033 176.117 0.142 0.000 1.008 322 I CA -2.217 59.182 61.300 0.165 0.000 1.104 322 I CB 2.763 40.834 38.000 0.119 0.000 1.264 322 I HN 0.279 nan 8.210 nan 0.000 0.438 323 P HA 0.060 nan 4.420 nan 0.000 0.266 323 P C -0.329 177.041 177.300 0.117 0.000 1.195 323 P CA -0.087 63.078 63.100 0.109 0.000 0.768 323 P CB 0.590 32.353 31.700 0.105 0.000 0.838 324 A N 2.972 125.872 122.820 0.133 0.000 2.346 324 A HA 0.440 4.755 4.320 -0.008 0.000 0.252 324 A C 0.183 177.905 177.584 0.230 0.000 1.089 324 A CA 0.275 52.430 52.037 0.196 0.000 0.797 324 A CB -0.168 18.970 19.000 0.229 0.000 1.047 324 A HN 0.496 nan 8.150 nan 0.000 0.494 325 T N 1.409 116.002 114.554 0.066 0.000 2.823 325 T HA 0.395 4.740 4.350 -0.008 0.000 0.279 325 T C 0.153 174.488 174.700 -0.609 0.000 0.998 325 T CA -0.529 61.397 62.100 -0.291 0.000 0.994 325 T CB 0.844 69.380 68.868 -0.553 0.000 0.960 325 T HN 0.612 nan 8.240 nan 0.000 0.448 326 R N 3.224 123.043 120.500 -1.135 0.000 2.296 326 R HA 0.245 4.580 4.340 -0.008 0.000 0.323 326 R C 0.477 176.203 176.300 -0.956 0.000 1.067 326 R CA -0.055 55.092 56.100 -1.588 0.000 0.946 326 R CB 0.262 29.392 30.300 -1.950 0.000 0.991 326 R HN 0.494 nan 8.270 nan 0.000 0.448 327 V N 5.843 125.257 119.914 -0.833 0.000 2.446 327 V HA 0.050 4.166 4.120 -0.008 0.000 0.244 327 V C 0.590 176.482 176.094 -0.337 0.000 1.039 327 V CA 1.029 62.981 62.300 -0.579 0.000 1.045 327 V CB -0.273 31.283 31.823 -0.445 0.000 0.681 327 V HN 0.776 nan 8.190 nan 0.000 0.459 328 W N -0.968 120.105 121.300 -0.379 0.000 3.137 328 W HA 0.724 5.379 4.660 -0.008 0.000 0.324 328 W C -1.164 175.068 176.519 -0.479 0.000 1.253 328 W CA -0.924 56.167 57.345 -0.424 0.000 1.183 328 W CB 1.790 31.050 29.460 -0.332 0.000 1.424 328 W HN -0.188 nan 8.180 nan 0.000 0.566 329 R N 2.142 122.494 120.500 -0.247 0.000 2.533 329 R HA 0.448 4.783 4.340 -0.008 0.000 0.288 329 R C -2.353 173.620 176.300 -0.544 0.000 1.039 329 R CA -0.546 55.399 56.100 -0.257 0.000 0.909 329 R CB 1.844 31.962 30.300 -0.303 0.000 1.195 329 R HN 0.709 nan 8.270 nan 0.000 0.438 330 Y N 2.849 123.153 120.300 0.007 0.000 2.442 330 Y HA 0.394 4.939 4.550 -0.008 0.000 0.344 330 Y C -0.541 175.269 175.900 -0.151 0.000 0.976 330 Y CA -0.916 57.135 58.100 -0.082 0.000 1.040 330 Y CB 2.022 40.460 38.460 -0.037 0.000 1.228 330 Y HN 0.396 nan 8.280 nan 0.000 0.451 331 Y N 2.204 122.644 120.300 0.233 0.000 2.309 331 Y HA 0.446 4.991 4.550 -0.008 0.000 0.327 331 Y C 0.419 176.406 175.900 0.145 0.000 1.172 331 Y CA -0.730 57.467 58.100 0.162 0.000 1.280 331 Y CB 0.897 39.426 38.460 0.114 0.000 1.234 331 Y HN 0.374 nan 8.280 nan 0.000 0.512 332 V N -0.702 119.378 119.914 0.276 0.000 2.919 332 V HA 0.433 4.548 4.120 -0.008 0.000 0.316 332 V C 0.553 176.737 176.094 0.149 0.000 1.077 332 V CA -0.381 62.026 62.300 0.178 0.000 0.977 332 V CB 1.683 33.598 31.823 0.153 0.000 1.039 332 V HN 0.844 nan 8.190 nan 0.000 0.441 333 S N -0.091 115.669 115.700 0.100 0.000 2.489 333 S HA -0.009 4.456 4.470 -0.008 0.000 0.228 333 S C 0.444 175.087 174.600 0.071 0.000 0.995 333 S CA 0.536 58.781 58.200 0.075 0.000 0.934 333 S CB -0.581 62.649 63.200 0.049 0.000 0.771 333 S HN 0.848 nan 8.310 nan 0.000 0.522 334 D N 3.837 124.286 120.400 0.081 0.000 2.470 334 D HA 0.180 4.816 4.640 -0.008 0.000 0.226 334 D C 0.166 176.525 176.300 0.098 0.000 1.196 334 D CA 0.318 54.362 54.000 0.073 0.000 0.979 334 D CB 0.649 41.490 40.800 0.068 0.000 1.059 334 D HN 0.541 nan 8.370 nan 0.000 0.515 335 T N -0.999 113.606 114.554 0.084 0.000 2.925 335 T HA 0.423 4.768 4.350 -0.008 0.000 0.285 335 T C 0.149 174.894 174.700 0.075 0.000 1.021 335 T CA -1.068 61.095 62.100 0.106 0.000 1.042 335 T CB 2.223 71.149 68.868 0.096 0.000 1.037 335 T HN 0.138 nan 8.240 nan 0.000 0.481 336 D N 0.070 120.536 120.400 0.111 0.000 2.478 336 D HA 0.112 4.747 4.640 -0.008 0.000 0.274 336 D C 1.372 177.642 176.300 -0.049 0.000 1.234 336 D CA -0.688 53.339 54.000 0.045 0.000 1.069 336 D CB 0.231 41.127 40.800 0.159 0.000 1.113 336 D HN 0.787 nan 8.370 nan 0.000 0.571 337 E N -1.141 118.932 120.200 -0.212 0.000 2.333 337 E HA -0.261 4.084 4.350 -0.008 0.000 0.200 337 E C 0.737 177.095 176.600 -0.404 0.000 1.010 337 E CA 1.195 57.367 56.400 -0.379 0.000 0.841 337 E CB -0.669 28.687 29.700 -0.575 0.000 0.757 337 E HN 0.621 nan 8.360 nan 0.000 0.508 338 Y N -0.092 120.238 120.300 0.050 0.000 2.524 338 Y HA 0.367 4.912 4.550 -0.008 0.000 0.266 338 Y C 1.498 177.423 175.900 0.042 0.000 1.180 338 Y CA -0.218 57.907 58.100 0.041 0.000 1.244 338 Y CB 1.182 39.670 38.460 0.046 0.000 1.125 338 Y HN 0.187 nan 8.280 nan 0.000 0.524 339 G N 0.129 109.007 108.800 0.129 0.000 2.148 339 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.254 339 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.254 339 G C -0.103 174.872 174.900 0.125 0.000 0.981 339 G CA -0.226 44.934 45.100 0.100 0.000 0.670 339 G HN 0.240 nan 8.290 nan 0.000 0.528 340 Q N -0.100 119.808 119.800 0.180 0.000 2.241 340 Q HA 0.654 4.989 4.340 -0.008 0.000 0.254 340 Q C 0.297 176.434 176.000 0.228 0.000 0.917 340 Q CA 0.273 56.195 55.803 0.198 0.000 0.919 340 Q CB 1.885 30.748 28.738 0.208 0.000 1.237 340 Q HN 1.186 nan 8.270 nan 0.000 0.434 341 G N 1.762 110.712 108.800 0.250 0.000 2.193 341 G HA2 0.425 4.380 3.960 -0.008 0.000 0.305 341 G HA3 0.425 4.380 3.960 -0.008 0.000 0.305 341 G C -1.278 173.798 174.900 0.292 0.000 1.427 341 G CA -0.702 44.553 45.100 0.258 0.000 1.137 341 G HN 0.556 nan 8.290 nan 0.000 0.576 342 E N 1.393 121.731 120.200 0.231 0.000 2.413 342 E HA 0.749 5.094 4.350 -0.008 0.000 0.277 342 E C -0.863 175.836 176.600 0.166 0.000 0.958 342 E CA -1.268 55.219 56.400 0.145 0.000 0.779 342 E CB 2.555 32.235 29.700 -0.033 0.000 1.278 342 E HN 0.756 nan 8.360 nan 0.000 0.456 343 I N -1.508 119.180 120.570 0.196 0.000 2.569 343 I HA 0.532 4.697 4.170 -0.008 0.000 0.296 343 I C -0.911 175.405 176.117 0.333 0.000 1.028 343 I CA -0.843 60.636 61.300 0.298 0.000 1.082 343 I CB 2.002 40.239 38.000 0.394 0.000 1.264 343 I HN 0.484 nan 8.210 nan 0.000 0.429 344 Q N 5.370 125.284 119.800 0.190 0.000 2.389 344 Q HA 0.572 4.908 4.340 -0.008 0.000 0.277 344 Q C -1.393 174.323 176.000 -0.472 0.000 1.082 344 Q CA -0.921 54.832 55.803 -0.084 0.000 0.810 344 Q CB 3.467 32.271 28.738 0.110 0.000 1.374 344 Q HN 0.675 nan 8.270 nan 0.000 0.422 345 M N 1.768 120.683 119.600 -1.142 0.000 2.311 345 M HA 0.484 4.960 4.480 -0.008 0.000 0.325 345 M C -2.068 173.891 176.300 -0.568 0.000 1.061 345 M CA -0.396 54.325 55.300 -0.965 0.000 0.957 345 M CB 1.206 32.772 32.600 -1.724 0.000 1.646 345 M HN 0.680 nan 8.290 nan 0.000 0.434 346 W N 1.806 122.880 121.300 -0.377 0.000 2.781 346 W HA 0.684 5.339 4.660 -0.008 0.000 0.345 346 W C -0.421 175.992 176.519 -0.176 0.000 1.085 346 W CA -0.405 56.782 57.345 -0.263 0.000 1.198 346 W CB 1.878 31.244 29.460 -0.156 0.000 1.423 346 W HN 0.545 nan 8.180 nan 0.000 0.532 347 S N 0.579 116.329 115.700 0.084 0.000 2.533 347 S HA 0.854 5.319 4.470 -0.008 0.000 0.271 347 S C -0.905 173.826 174.600 0.218 0.000 1.143 347 S CA -0.359 57.905 58.200 0.108 0.000 0.891 347 S CB 1.110 64.388 63.200 0.129 0.000 1.105 347 S HN 0.938 nan 8.310 nan 0.000 0.468 348 G N 3.118 112.001 108.800 0.139 0.000 2.742 348 G HA2 0.646 4.602 3.960 -0.008 0.000 0.296 348 G HA3 0.646 4.602 3.960 -0.008 0.000 0.296 348 G C -3.514 171.421 174.900 0.058 0.000 1.436 348 G CA -1.055 44.135 45.100 0.149 0.000 0.928 348 G HN 0.500 nan 8.290 nan 0.000 0.520 349 P HA 0.491 nan 4.420 nan 0.000 0.277 349 P C -0.636 176.698 177.300 0.057 0.000 1.240 349 P CA -0.336 62.800 63.100 0.059 0.000 0.798 349 P CB 1.705 33.445 31.700 0.067 0.000 0.979 350 L N 1.210 122.472 121.223 0.065 0.000 2.354 350 L HA 0.295 4.630 4.340 -0.008 0.000 0.269 350 L C 1.556 178.468 176.870 0.070 0.000 1.005 350 L CA -0.512 54.358 54.840 0.051 0.000 0.819 350 L CB 1.621 43.700 42.059 0.035 0.000 1.311 350 L HN 0.261 nan 8.230 nan 0.000 0.423 351 D N 0.895 121.329 120.400 0.057 0.000 2.149 351 D HA -0.208 4.428 4.640 -0.008 0.000 0.198 351 D C 1.559 177.901 176.300 0.072 0.000 0.990 351 D CA 1.658 55.696 54.000 0.063 0.000 0.839 351 D CB 0.283 41.117 40.800 0.056 0.000 0.948 351 D HN 0.665 nan 8.370 nan 0.000 0.460 352 N N -0.658 118.090 118.700 0.080 0.000 2.521 352 N HA 0.029 4.764 4.740 -0.008 0.000 0.188 352 N C 1.359 176.932 175.510 0.106 0.000 1.146 352 N CA 1.199 54.303 53.050 0.091 0.000 0.893 352 N CB 0.253 38.807 38.487 0.111 0.000 0.975 352 N HN 0.278 nan 8.380 nan 0.000 0.451 353 G N -0.608 108.268 108.800 0.128 0.000 2.195 353 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.224 353 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.224 353 G C -0.438 174.636 174.900 0.290 0.000 0.990 353 G CA 0.110 45.315 45.100 0.175 0.000 0.639 353 G HN 0.454 nan 8.290 nan 0.000 0.514 354 D N 0.149 120.703 120.400 0.256 0.000 2.384 354 D HA 0.563 5.198 4.640 -0.008 0.000 0.244 354 D C 0.524 176.953 176.300 0.216 0.000 1.251 354 D CA 0.389 54.578 54.000 0.316 0.000 0.961 354 D CB 0.671 41.611 40.800 0.233 0.000 1.116 354 D HN 0.326 nan 8.370 nan 0.000 0.484 355 Q N -0.200 119.682 119.800 0.137 0.000 2.356 355 Q HA 0.490 4.825 4.340 -0.008 0.000 0.270 355 Q C -1.657 174.297 176.000 -0.076 0.000 1.058 355 Q CA -0.777 55.001 55.803 -0.042 0.000 0.802 355 Q CB 1.900 30.451 28.738 -0.311 0.000 1.303 355 Q HN 0.180 nan 8.270 nan 0.000 0.444 356 V N 2.990 122.843 119.914 -0.102 0.000 2.439 356 V HA 0.687 4.803 4.120 -0.008 0.000 0.282 356 V C -0.420 175.601 176.094 -0.122 0.000 1.039 356 V CA -0.770 61.430 62.300 -0.167 0.000 0.913 356 V CB 1.339 33.038 31.823 -0.206 0.000 0.983 356 V HN 0.588 nan 8.190 nan 0.000 0.460 357 V N 3.120 122.965 119.914 -0.114 0.000 2.656 357 V HA 0.861 4.976 4.120 -0.008 0.000 0.307 357 V C 0.138 176.265 176.094 0.055 0.000 1.051 357 V CA -0.514 61.786 62.300 -0.001 0.000 0.893 357 V CB 1.835 33.693 31.823 0.059 0.000 0.999 357 V HN 1.092 nan 8.190 nan 0.000 0.426 358 A N 5.399 128.307 122.820 0.146 0.000 2.319 358 A HA 0.867 5.182 4.320 -0.008 0.000 0.310 358 A C -1.015 176.633 177.584 0.106 0.000 1.152 358 A CA -0.470 51.696 52.037 0.216 0.000 0.783 358 A CB 0.883 20.041 19.000 0.262 0.000 1.184 358 A HN 0.809 nan 8.150 nan 0.000 0.474 359 L N 3.189 124.458 121.223 0.076 0.000 2.276 359 L HA 0.428 4.763 4.340 -0.008 0.000 0.286 359 L C -0.821 176.099 176.870 0.083 0.000 1.024 359 L CA -0.625 54.259 54.840 0.074 0.000 0.826 359 L CB 1.328 43.472 42.059 0.142 0.000 1.211 359 L HN 0.655 nan 8.230 nan 0.000 0.422 360 L N 4.509 125.788 121.223 0.092 0.000 2.298 360 L HA 0.440 4.775 4.340 -0.008 0.000 0.284 360 L C -0.289 176.679 176.870 0.162 0.000 1.013 360 L CA -0.077 54.832 54.840 0.115 0.000 0.824 360 L CB 1.229 43.358 42.059 0.116 0.000 1.221 360 L HN 0.399 nan 8.230 nan 0.000 0.418 361 N N 3.171 121.965 118.700 0.156 0.000 2.678 361 N HA 0.347 5.083 4.740 -0.008 0.000 0.231 361 N C 0.805 176.447 175.510 0.221 0.000 1.038 361 N CA 0.108 53.265 53.050 0.179 0.000 0.932 361 N CB 1.219 39.788 38.487 0.137 0.000 1.176 361 N HN 0.763 nan 8.380 nan 0.000 0.511 362 G N 0.982 109.933 108.800 0.253 0.000 3.026 362 G HA2 0.121 4.076 3.960 -0.008 0.000 0.208 362 G HA3 0.121 4.076 3.960 -0.008 0.000 0.208 362 G C 0.690 175.792 174.900 0.337 0.000 1.169 362 G CA -0.080 45.203 45.100 0.305 0.000 0.788 362 G HN 0.548 nan 8.290 nan 0.000 0.533 363 G N -0.117 108.855 108.800 0.287 0.000 2.599 363 G HA2 0.353 4.308 3.960 -0.008 0.000 0.264 363 G HA3 0.353 4.308 3.960 -0.008 0.000 0.264 363 G C 1.205 176.239 174.900 0.224 0.000 1.200 363 G CA 0.509 45.755 45.100 0.244 0.000 0.896 363 G HN 0.361 nan 8.290 nan 0.000 0.536 364 S N -1.628 114.145 115.700 0.122 0.000 2.527 364 S HA 0.167 4.633 4.470 -0.008 0.000 0.222 364 S C 0.606 175.176 174.600 -0.051 0.000 0.985 364 S CA 0.139 58.333 58.200 -0.011 0.000 0.921 364 S CB -0.016 63.182 63.200 -0.004 0.000 0.772 364 S HN 0.353 nan 8.310 nan 0.000 0.529 365 V N 0.970 120.885 119.914 0.002 0.000 2.914 365 V HA 0.542 4.657 4.120 -0.008 0.000 0.314 365 V C 0.274 176.375 176.094 0.010 0.000 1.084 365 V CA -1.095 61.200 62.300 -0.009 0.000 0.963 365 V CB 1.710 33.534 31.823 0.002 0.000 1.025 365 V HN 0.285 nan 8.190 nan 0.000 0.432 366 S N 2.665 118.364 115.700 -0.002 0.000 2.552 366 S HA 0.337 4.802 4.470 -0.008 0.000 0.289 366 S C -0.052 174.567 174.600 0.032 0.000 1.304 366 S CA -0.136 58.072 58.200 0.012 0.000 1.063 366 S CB -0.114 63.087 63.200 0.001 0.000 0.848 366 S HN 0.887 nan 8.310 nan 0.000 0.499 367 R N 4.105 124.636 120.500 0.051 0.000 2.740 367 R HA 0.617 4.952 4.340 -0.008 0.000 0.273 367 R C -3.287 173.057 176.300 0.074 0.000 0.998 367 R CA -2.142 53.995 56.100 0.061 0.000 0.900 367 R CB 1.397 31.742 30.300 0.075 0.000 1.223 367 R HN 0.340 nan 8.270 nan 0.000 0.466 368 P HA 0.175 nan 4.420 nan 0.000 0.276 368 P C -0.901 176.465 177.300 0.109 0.000 1.230 368 P CA -0.128 63.021 63.100 0.082 0.000 0.776 368 P CB 0.969 32.706 31.700 0.061 0.000 0.888 369 M N 2.868 122.554 119.600 0.143 0.000 2.457 369 M HA 0.361 4.836 4.480 -0.008 0.000 0.300 369 M C -0.267 176.158 176.300 0.209 0.000 1.141 369 M CA -0.512 54.909 55.300 0.201 0.000 0.901 369 M CB 2.522 35.269 32.600 0.245 0.000 1.687 369 M HN 0.381 nan 8.290 nan 0.000 0.449 370 N N -0.005 118.837 118.700 0.238 0.000 2.277 370 N HA 0.790 5.526 4.740 -0.008 0.000 0.286 370 N C -1.262 174.417 175.510 0.281 0.000 1.140 370 N CA -0.571 52.604 53.050 0.208 0.000 0.799 370 N CB 2.655 41.216 38.487 0.125 0.000 1.596 370 N HN 0.598 nan 8.380 nan 0.000 0.473 371 T N -0.904 113.791 114.554 0.234 0.000 2.731 371 T HA 0.737 5.082 4.350 -0.008 0.000 0.300 371 T C -1.441 173.355 174.700 0.159 0.000 1.283 371 T CA -0.291 61.957 62.100 0.247 0.000 1.005 371 T CB 1.114 70.150 68.868 0.281 0.000 1.420 371 T HN 0.928 nan 8.240 nan 0.000 0.503 372 T N -0.218 114.425 114.554 0.149 0.000 2.887 372 T HA 0.555 4.901 4.350 -0.008 0.000 0.292 372 T C 1.402 176.167 174.700 0.109 0.000 1.087 372 T CA -0.898 61.272 62.100 0.117 0.000 1.009 372 T CB 0.863 69.799 68.868 0.112 0.000 1.203 372 T HN 0.450 nan 8.240 nan 0.000 0.518 373 L N 0.337 121.636 121.223 0.126 0.000 2.127 373 L HA -0.077 4.258 4.340 -0.008 0.000 0.211 373 L C 2.859 179.852 176.870 0.205 0.000 1.089 373 L CA 1.521 56.470 54.840 0.183 0.000 0.757 373 L CB -0.619 41.576 42.059 0.227 0.000 0.899 373 L HN 0.799 nan 8.230 nan 0.000 0.434 374 E N -0.008 120.286 120.200 0.156 0.000 2.077 374 E HA -0.227 4.119 4.350 -0.008 0.000 0.193 374 E C 2.055 178.750 176.600 0.157 0.000 0.989 374 E CA 1.219 57.707 56.400 0.146 0.000 0.800 374 E CB -0.035 29.735 29.700 0.117 0.000 0.746 374 E HN 0.566 nan 8.360 nan 0.000 0.452 375 E N 0.574 120.870 120.200 0.159 0.000 2.046 375 E HA -0.123 4.222 4.350 -0.008 0.000 0.190 375 E C 2.245 178.933 176.600 0.146 0.000 0.982 375 E CA 0.591 57.108 56.400 0.194 0.000 0.800 375 E CB -0.052 29.808 29.700 0.267 0.000 0.756 375 E HN 0.236 nan 8.360 nan 0.000 0.449 376 I N 0.385 120.961 120.570 0.011 0.000 2.127 376 I HA -0.244 3.921 4.170 -0.008 0.000 0.241 376 I C 0.865 176.732 176.117 -0.416 0.000 1.075 376 I CA 1.189 62.342 61.300 -0.246 0.000 1.334 376 I CB -0.056 37.638 38.000 -0.510 0.000 1.040 376 I HN -0.027 nan 8.210 nan 0.000 0.405 377 F N 1.382 121.262 119.950 -0.116 0.000 2.560 377 F HA 0.145 4.668 4.527 -0.008 0.000 0.338 377 F C 1.183 176.837 175.800 -0.243 0.000 1.201 377 F CA -0.681 57.150 58.000 -0.282 0.000 1.291 377 F CB -0.430 38.416 39.000 -0.258 0.000 1.627 377 F HN 0.003 nan 8.300 nan 0.000 0.588 378 F N -1.522 118.449 119.950 0.035 0.000 2.250 378 F HA -0.123 4.399 4.527 -0.008 0.000 0.301 378 F C 1.130 176.956 175.800 0.042 0.000 1.077 378 F CA 0.987 59.003 58.000 0.026 0.000 1.348 378 F CB -0.524 38.460 39.000 -0.027 0.000 1.040 378 F HN 0.045 nan 8.300 nan 0.000 0.509 379 D N 0.058 120.313 120.400 -0.241 0.000 2.388 379 D HA 0.138 4.773 4.640 -0.008 0.000 0.221 379 D C -0.043 176.226 176.300 -0.051 0.000 1.133 379 D CA 0.164 54.130 54.000 -0.057 0.000 0.831 379 D CB 0.316 41.078 40.800 -0.062 0.000 0.962 379 D HN 0.139 nan 8.370 nan 0.000 0.502 380 S N 1.106 116.784 115.700 -0.037 0.000 2.508 380 S HA 0.279 4.744 4.470 -0.008 0.000 0.284 380 S C 0.392 175.004 174.600 0.020 0.000 1.192 380 S CA -0.815 57.380 58.200 -0.009 0.000 1.070 380 S CB 1.232 64.428 63.200 -0.006 0.000 1.004 380 S HN 0.094 nan 8.310 nan 0.000 0.493 381 N N 1.823 120.531 118.700 0.014 0.000 2.503 381 N HA 0.227 4.962 4.740 -0.008 0.000 0.267 381 N C -0.144 175.380 175.510 0.024 0.000 1.214 381 N CA -0.302 52.761 53.050 0.022 0.000 0.959 381 N CB 0.286 38.782 38.487 0.016 0.000 1.142 381 N HN 0.505 nan 8.380 nan 0.000 0.455 382 L N 0.681 121.922 121.223 0.030 0.000 2.578 382 L HA 0.020 4.355 4.340 -0.008 0.000 0.279 382 L C 1.633 178.515 176.870 0.021 0.000 1.227 382 L CA 0.518 55.376 54.840 0.030 0.000 0.900 382 L CB -0.201 41.876 42.059 0.031 0.000 1.144 382 L HN 0.894 nan 8.230 nan 0.000 0.496 383 G N 1.571 110.383 108.800 0.020 0.000 2.179 383 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.260 383 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.260 383 G C 0.353 175.256 174.900 0.005 0.000 0.977 383 G CA 0.287 45.394 45.100 0.012 0.000 0.641 383 G HN 0.804 nan 8.290 nan 0.000 0.533 384 S N -0.445 115.256 115.700 0.002 0.000 2.589 384 S HA 0.488 4.953 4.470 -0.008 0.000 0.265 384 S C 1.255 175.845 174.600 -0.018 0.000 1.342 384 S CA 0.486 58.679 58.200 -0.011 0.000 1.005 384 S CB 1.485 64.674 63.200 -0.019 0.000 0.909 384 S HN 0.337 nan 8.310 nan 0.000 0.555 385 K N 0.758 121.142 120.400 -0.027 0.000 2.211 385 K HA -0.043 4.273 4.320 -0.008 0.000 0.203 385 K C 1.993 178.575 176.600 -0.030 0.000 1.050 385 K CA 1.027 57.295 56.287 -0.033 0.000 0.945 385 K CB -0.161 32.314 32.500 -0.042 0.000 0.732 385 K HN 0.584 nan 8.250 nan 0.000 0.451 386 K N 0.572 120.935 120.400 -0.061 0.000 2.097 386 K HA -0.028 4.287 4.320 -0.008 0.000 0.205 386 K C 1.866 178.425 176.600 -0.067 0.000 1.050 386 K CA 0.857 57.065 56.287 -0.131 0.000 0.938 386 K CB 0.093 32.267 32.500 -0.543 0.000 0.718 386 K HN 0.098 nan 8.250 nan 0.000 0.442 387 L N 0.112 121.315 121.223 -0.035 0.000 2.418 387 L HA -0.032 4.303 4.340 -0.008 0.000 0.218 387 L C 1.604 178.520 176.870 0.077 0.000 1.125 387 L CA 0.805 55.672 54.840 0.046 0.000 0.835 387 L CB -0.009 42.077 42.059 0.046 0.000 0.953 387 L HN 0.128 nan 8.230 nan 0.000 0.454 388 T N -1.160 113.424 114.554 0.051 0.000 3.044 388 T HA 0.091 4.436 4.350 -0.008 0.000 0.250 388 T C 0.964 175.682 174.700 0.030 0.000 1.081 388 T CA 0.110 62.231 62.100 0.036 0.000 1.040 388 T CB 0.286 69.159 68.868 0.009 0.000 0.962 388 T HN 0.091 nan 8.240 nan 0.000 0.506 389 S N 1.106 116.834 115.700 0.047 0.000 2.687 389 S HA 0.488 4.953 4.470 -0.008 0.000 0.283 389 S C 0.136 174.751 174.600 0.026 0.000 1.170 389 S CA -0.612 57.560 58.200 -0.047 0.000 1.008 389 S CB 1.416 64.475 63.200 -0.235 0.000 1.026 389 S HN 0.137 nan 8.310 nan 0.000 0.541 390 T N 1.920 116.413 114.554 -0.101 0.000 2.837 390 T HA 0.400 4.745 4.350 -0.008 0.000 0.285 390 T C -1.175 173.440 174.700 -0.142 0.000 0.984 390 T CA -0.199 61.900 62.100 -0.001 0.000 1.049 390 T CB 0.234 69.094 68.868 -0.013 0.000 0.947 390 T HN 0.490 nan 8.240 nan 0.000 0.472 391 W N 1.660 122.988 121.300 0.046 0.000 2.656 391 W HA 0.400 5.055 4.660 -0.008 0.000 0.327 391 W C -0.403 176.150 176.519 0.057 0.000 1.041 391 W CA -0.889 56.503 57.345 0.078 0.000 1.229 391 W CB 0.866 30.420 29.460 0.157 0.000 1.397 391 W HN 0.464 nan 8.180 nan 0.000 0.479 392 D N 2.952 123.502 120.400 0.251 0.000 2.351 392 D HA 0.258 4.893 4.640 -0.008 0.000 0.251 392 D C -0.044 176.382 176.300 0.211 0.000 1.137 392 D CA 0.058 54.150 54.000 0.153 0.000 0.879 392 D CB 1.061 41.940 40.800 0.130 0.000 1.181 392 D HN 0.165 nan 8.370 nan 0.000 0.448 393 I N 2.766 123.349 120.570 0.022 0.000 2.342 393 I HA 0.147 4.312 4.170 -0.008 0.000 0.291 393 I C -0.454 175.620 176.117 -0.072 0.000 1.010 393 I CA -0.595 60.692 61.300 -0.021 0.000 1.308 393 I CB 0.425 38.284 38.000 -0.235 0.000 1.400 393 I HN 0.150 nan 8.210 nan 0.000 0.488 394 Y N 3.606 123.949 120.300 0.072 0.000 2.352 394 Y HA 0.245 4.791 4.550 -0.008 0.000 0.339 394 Y C 0.151 176.190 175.900 0.232 0.000 0.992 394 Y CA -0.929 57.248 58.100 0.129 0.000 1.100 394 Y CB 1.204 39.754 38.460 0.150 0.000 1.192 394 Y HN 0.445 nan 8.280 nan 0.000 0.458 395 D N 3.633 124.247 120.400 0.357 0.000 2.336 395 D HA 0.117 4.753 4.640 -0.008 0.000 0.249 395 D C 0.554 177.008 176.300 0.256 0.000 1.213 395 D CA 0.244 54.476 54.000 0.387 0.000 0.870 395 D CB 0.909 41.906 40.800 0.328 0.000 1.076 395 D HN 0.662 nan 8.370 nan 0.000 0.483 396 L N 2.806 124.121 121.223 0.154 0.000 2.465 396 L HA -0.007 4.328 4.340 -0.008 0.000 0.224 396 L C 1.222 177.982 176.870 -0.184 0.000 1.145 396 L CA 0.454 55.261 54.840 -0.055 0.000 0.834 396 L CB -0.037 41.893 42.059 -0.214 0.000 0.944 396 L HN 0.519 nan 8.230 nan 0.000 0.451 397 W N -0.223 121.167 121.300 0.151 0.000 3.211 397 W HA 0.307 4.963 4.660 -0.007 0.000 0.292 397 W C 1.376 177.949 176.519 0.090 0.000 1.268 397 W CA -0.451 56.960 57.345 0.111 0.000 1.702 397 W CB 0.179 29.690 29.460 0.086 0.000 1.092 397 W HN -0.083 nan 8.180 nan 0.000 0.643 398 A N 1.390 124.365 122.820 0.258 0.000 2.466 398 A HA 0.090 4.405 4.320 -0.008 0.000 0.238 398 A C 0.927 178.602 177.584 0.151 0.000 1.074 398 A CA 0.209 52.362 52.037 0.192 0.000 0.774 398 A CB -0.066 19.036 19.000 0.170 0.000 1.015 398 A HN 0.449 nan 8.150 nan 0.000 0.498 399 N N -1.126 117.653 118.700 0.131 0.000 2.747 399 N HA -0.182 4.553 4.740 -0.008 0.000 0.249 399 N C 0.041 175.613 175.510 0.103 0.000 1.107 399 N CA 1.564 54.677 53.050 0.105 0.000 0.707 399 N CB -1.272 37.272 38.487 0.096 0.000 1.054 399 N HN 0.988 nan 8.380 nan 0.000 0.555 400 R N -0.614 119.970 120.500 0.139 0.000 2.641 400 R HA 0.424 4.759 4.340 -0.008 0.000 0.269 400 R C 0.016 176.370 176.300 0.090 0.000 1.074 400 R CA -0.503 55.683 56.100 0.143 0.000 1.133 400 R CB 0.662 31.123 30.300 0.267 0.000 1.029 400 R HN -0.083 nan 8.270 nan 0.000 0.488 401 V N 4.467 124.413 119.914 0.055 0.000 2.493 401 V HA -0.052 4.063 4.120 -0.008 0.000 0.292 401 V C 0.129 176.251 176.094 0.047 0.000 1.016 401 V CA 0.186 62.508 62.300 0.037 0.000 1.097 401 V CB -0.351 31.467 31.823 -0.008 0.000 0.947 401 V HN 0.999 nan 8.190 nan 0.000 0.479 402 D N 4.467 124.898 120.400 0.052 0.000 2.361 402 D HA 0.011 4.646 4.640 -0.008 0.000 0.239 402 D C 0.913 177.242 176.300 0.048 0.000 1.200 402 D CA -0.496 53.532 54.000 0.046 0.000 0.915 402 D CB 0.424 41.250 40.800 0.042 0.000 1.170 402 D HN 0.256 nan 8.370 nan 0.000 0.444 403 N N 0.306 119.027 118.700 0.036 0.000 2.205 403 N HA -0.148 4.587 4.740 -0.008 0.000 0.186 403 N C 1.535 177.071 175.510 0.044 0.000 1.015 403 N CA 0.890 53.963 53.050 0.037 0.000 0.862 403 N CB -0.280 38.218 38.487 0.018 0.000 0.986 403 N HN 0.384 nan 8.380 nan 0.000 0.429 404 S N -0.174 115.549 115.700 0.038 0.000 2.345 404 S HA -0.057 4.409 4.470 -0.008 0.000 0.220 404 S C 1.963 176.592 174.600 0.048 0.000 1.031 404 S CA 1.401 59.622 58.200 0.036 0.000 0.996 404 S CB -0.379 62.838 63.200 0.028 0.000 0.882 404 S HN 0.428 nan 8.310 nan 0.000 0.445 405 T N 2.538 117.128 114.554 0.059 0.000 2.708 405 T HA -0.060 4.285 4.350 -0.008 0.000 0.266 405 T C 2.106 176.875 174.700 0.114 0.000 1.037 405 T CA 1.242 63.387 62.100 0.074 0.000 1.146 405 T CB -0.611 68.300 68.868 0.072 0.000 0.865 405 T HN 0.432 nan 8.240 nan 0.000 0.435 406 A N 1.701 124.609 122.820 0.146 0.000 1.892 406 A HA -0.154 4.161 4.320 -0.008 0.000 0.218 406 A C 2.634 180.309 177.584 0.150 0.000 1.188 406 A CA 2.195 54.387 52.037 0.259 0.000 0.631 406 A CB -1.046 18.108 19.000 0.256 0.000 0.822 406 A HN 0.458 nan 8.150 nan 0.000 0.447 407 S N -0.152 115.596 115.700 0.081 0.000 2.368 407 S HA -0.045 4.420 4.470 -0.008 0.000 0.225 407 S C 2.309 176.914 174.600 0.009 0.000 1.030 407 S CA 1.223 59.440 58.200 0.029 0.000 0.999 407 S CB -0.536 62.677 63.200 0.021 0.000 0.844 407 S HN 0.827 nan 8.310 nan 0.000 0.459 408 A N 1.526 124.361 122.820 0.025 0.000 1.877 408 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 408 A C 2.097 179.682 177.584 0.002 0.000 1.186 408 A CA 1.348 53.394 52.037 0.014 0.000 0.620 408 A CB -0.762 18.254 19.000 0.027 0.000 0.822 408 A HN 0.472 nan 8.150 nan 0.000 0.443 409 I N -0.412 120.172 120.570 0.022 0.000 2.179 409 I HA -0.263 3.902 4.170 -0.008 0.000 0.242 409 I C 2.354 178.402 176.117 -0.115 0.000 1.088 409 I CA 1.205 62.501 61.300 -0.006 0.000 1.357 409 I CB -0.338 37.721 38.000 0.097 0.000 1.051 409 I HN 0.275 nan 8.210 nan 0.000 0.409 410 L N 0.293 121.408 121.223 -0.179 0.000 2.131 410 L HA -0.130 4.205 4.340 -0.008 0.000 0.210 410 L C 2.307 179.099 176.870 -0.130 0.000 1.092 410 L CA 1.353 56.054 54.840 -0.230 0.000 0.759 410 L CB -0.830 41.093 42.059 -0.226 0.000 0.903 410 L HN 0.331 nan 8.230 nan 0.000 0.435 411 G N -1.003 107.749 108.800 -0.080 0.000 3.026 411 G HA2 -0.003 3.952 3.960 -0.008 0.000 0.208 411 G HA3 -0.003 3.952 3.960 -0.008 0.000 0.208 411 G C 0.747 175.619 174.900 -0.047 0.000 1.169 411 G CA -0.321 44.746 45.100 -0.055 0.000 0.788 411 G HN 0.383 nan 8.290 nan 0.000 0.533 412 R N -0.894 119.573 120.500 -0.055 0.000 3.651 412 R HA -0.158 4.177 4.340 -0.008 0.000 0.292 412 R C 0.667 176.951 176.300 -0.026 0.000 1.161 412 R CA 0.775 56.850 56.100 -0.043 0.000 0.787 412 R CB -1.836 28.437 30.300 -0.045 0.000 1.249 412 R HN 0.327 nan 8.270 nan 0.000 0.476 413 N N 0.158 118.847 118.700 -0.019 0.000 2.388 413 N HA 0.066 4.801 4.740 -0.008 0.000 0.176 413 N C 0.103 175.612 175.510 -0.001 0.000 1.062 413 N CA 0.605 53.650 53.050 -0.009 0.000 0.895 413 N CB 0.482 38.965 38.487 -0.007 0.000 1.018 413 N HN 0.292 nan 8.380 nan 0.000 0.456 414 K N 0.720 121.121 120.400 0.003 0.000 2.375 414 K HA 0.285 4.600 4.320 -0.008 0.000 0.249 414 K C -0.475 176.134 176.600 0.016 0.000 0.942 414 K CA -0.498 55.798 56.287 0.014 0.000 0.806 414 K CB 2.317 34.834 32.500 0.029 0.000 1.227 414 K HN -0.040 nan 8.250 nan 0.000 0.430 415 T N -1.524 113.042 114.554 0.020 0.000 2.909 415 T HA 0.327 4.672 4.350 -0.008 0.000 0.286 415 T C 1.032 175.761 174.700 0.047 0.000 1.002 415 T CA -0.628 61.486 62.100 0.023 0.000 1.074 415 T CB 1.649 70.525 68.868 0.013 0.000 0.984 415 T HN 0.583 nan 8.240 nan 0.000 0.495 416 A N 2.200 125.058 122.820 0.062 0.000 2.067 416 A HA 0.192 4.508 4.320 -0.008 0.000 0.217 416 A C 1.404 179.025 177.584 0.061 0.000 1.156 416 A CA 0.228 52.323 52.037 0.097 0.000 0.683 416 A CB -0.944 18.144 19.000 0.146 0.000 0.808 416 A HN 0.873 nan 8.150 nan 0.000 0.455 417 T N 0.377 114.951 114.554 0.033 0.000 2.908 417 T HA 0.379 4.724 4.350 -0.008 0.000 0.301 417 T C 1.433 176.140 174.700 0.012 0.000 1.019 417 T CA 1.032 63.138 62.100 0.010 0.000 1.152 417 T CB 0.538 69.405 68.868 -0.003 0.000 0.966 417 T HN 1.351 nan 8.240 nan 0.000 0.540 418 G N 2.473 111.274 108.800 0.002 0.000 2.205 418 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.261 418 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.261 418 G C 0.743 175.660 174.900 0.028 0.000 0.980 418 G CA 0.488 45.592 45.100 0.007 0.000 0.632 418 G HN 0.696 nan 8.290 nan 0.000 0.533 419 I N 0.049 120.644 120.570 0.042 0.000 3.132 419 I HA 0.303 4.468 4.170 -0.008 0.000 0.255 419 I C 1.404 177.563 176.117 0.071 0.000 1.118 419 I CA -0.059 61.276 61.300 0.058 0.000 1.463 419 I CB -0.178 37.862 38.000 0.067 0.000 1.356 419 I HN -0.022 nan 8.210 nan 0.000 0.463 420 L N 1.207 122.475 121.223 0.075 0.000 2.426 420 L HA 0.076 4.411 4.340 -0.008 0.000 0.271 420 L C -0.166 176.771 176.870 0.113 0.000 1.169 420 L CA -0.221 54.678 54.840 0.097 0.000 0.836 420 L CB 0.056 42.175 42.059 0.100 0.000 1.112 420 L HN 0.167 nan 8.230 nan 0.000 0.465 421 Y N 3.105 123.422 120.300 0.028 0.000 2.610 421 Y HA -0.074 4.471 4.550 -0.008 0.000 0.332 421 Y C 0.595 176.479 175.900 -0.027 0.000 1.201 421 Y CA 0.259 58.361 58.100 0.003 0.000 1.465 421 Y CB 0.312 38.787 38.460 0.024 0.000 1.283 421 Y HN 0.505 nan 8.280 nan 0.000 0.563 422 N N 4.840 123.193 118.700 -0.578 0.000 2.589 422 N HA 0.250 4.986 4.740 -0.008 0.000 0.232 422 N C 0.105 175.256 175.510 -0.597 0.000 1.015 422 N CA 0.404 53.203 53.050 -0.419 0.000 0.931 422 N CB 1.091 39.399 38.487 -0.298 0.000 1.150 422 N HN 0.857 nan 8.380 nan 0.000 0.512 423 A N 2.425 125.032 122.820 -0.354 0.000 2.066 423 A HA -0.045 4.270 4.320 -0.008 0.000 0.218 423 A C 1.814 179.249 177.584 -0.249 0.000 1.157 423 A CA 1.295 53.112 52.037 -0.366 0.000 0.670 423 A CB -0.287 18.413 19.000 -0.499 0.000 0.804 423 A HN 0.602 nan 8.150 nan 0.000 0.453 424 T N -0.457 113.983 114.554 -0.190 0.000 2.821 424 T HA -0.133 4.212 4.350 -0.008 0.000 0.267 424 T C 1.819 176.431 174.700 -0.146 0.000 1.046 424 T CA 1.519 63.533 62.100 -0.142 0.000 1.139 424 T CB -0.113 68.680 68.868 -0.126 0.000 0.871 424 T HN 0.713 nan 8.240 nan 0.000 0.454 425 E N 0.519 120.606 120.200 -0.188 0.000 2.072 425 E HA -0.021 4.324 4.350 -0.008 0.000 0.190 425 E C 1.087 177.587 176.600 -0.166 0.000 0.982 425 E CA 0.611 56.909 56.400 -0.171 0.000 0.803 425 E CB 0.298 29.879 29.700 -0.198 0.000 0.755 425 E HN 0.372 nan 8.360 nan 0.000 0.453 426 Q N 0.971 120.634 119.800 -0.228 0.000 2.350 426 Q HA 0.151 4.486 4.340 -0.008 0.000 0.255 426 Q C -1.148 174.777 176.000 -0.126 0.000 0.951 426 Q CA -0.515 55.196 55.803 -0.153 0.000 0.751 426 Q CB 1.475 30.128 28.738 -0.143 0.000 1.296 426 Q HN 0.216 nan 8.270 nan 0.000 0.453 427 S N 2.339 117.993 115.700 -0.077 0.000 2.560 427 S HA -0.013 4.453 4.470 -0.008 0.000 0.276 427 S C 0.771 175.351 174.600 -0.033 0.000 1.350 427 S CA 0.024 58.179 58.200 -0.075 0.000 1.024 427 S CB 0.283 63.481 63.200 -0.004 0.000 0.864 427 S HN 0.658 nan 8.310 nan 0.000 0.536 428 Y N 1.043 121.393 120.300 0.083 0.000 2.165 428 Y HA -0.139 4.406 4.550 -0.008 0.000 0.286 428 Y C 2.689 178.567 175.900 -0.037 0.000 1.155 428 Y CA 1.892 59.980 58.100 -0.020 0.000 1.164 428 Y CB -0.289 38.114 38.460 -0.094 0.000 0.978 428 Y HN 0.700 nan 8.280 nan 0.000 0.513 429 K N 0.413 120.892 120.400 0.131 0.000 1.991 429 K HA -0.240 4.075 4.320 -0.008 0.000 0.212 429 K C 1.488 178.131 176.600 0.070 0.000 1.049 429 K CA 2.211 58.546 56.287 0.080 0.000 0.932 429 K CB -0.263 32.279 32.500 0.071 0.000 0.717 429 K HN 0.238 nan 8.250 nan 0.000 0.441 430 D N -0.500 119.940 120.400 0.066 0.000 2.097 430 D HA -0.118 4.517 4.640 -0.008 0.000 0.195 430 D C 1.810 178.163 176.300 0.088 0.000 0.989 430 D CA 1.393 55.431 54.000 0.064 0.000 0.827 430 D CB -0.653 40.173 40.800 0.043 0.000 0.966 430 D HN 0.473 nan 8.370 nan 0.000 0.456 431 G N 0.791 109.660 108.800 0.115 0.000 2.476 431 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.218 431 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.218 431 G C 1.755 176.726 174.900 0.118 0.000 1.164 431 G CA 0.555 45.745 45.100 0.149 0.000 0.768 431 G HN 0.270 nan 8.290 nan 0.000 0.560 432 L N 0.723 121.983 121.223 0.062 0.000 2.083 432 L HA -0.085 4.250 4.340 -0.008 0.000 0.209 432 L C 3.203 180.230 176.870 0.262 0.000 1.083 432 L CA 1.215 56.125 54.840 0.117 0.000 0.752 432 L CB -0.331 41.714 42.059 -0.023 0.000 0.899 432 L HN 0.172 nan 8.230 nan 0.000 0.433 433 S N -0.218 115.571 115.700 0.148 0.000 2.368 433 S HA -0.159 4.306 4.470 -0.008 0.000 0.225 433 S C 1.660 176.320 174.600 0.100 0.000 1.030 433 S CA 1.248 59.514 58.200 0.111 0.000 0.999 433 S CB -0.149 63.096 63.200 0.075 0.000 0.844 433 S HN 0.385 nan 8.310 nan 0.000 0.459 434 K N 1.412 121.879 120.400 0.111 0.000 2.522 434 K HA 0.156 4.471 4.320 -0.008 0.000 0.194 434 K C 0.245 176.907 176.600 0.104 0.000 1.026 434 K CA -0.067 56.274 56.287 0.090 0.000 1.119 434 K CB -0.097 32.454 32.500 0.084 0.000 0.856 434 K HN 0.128 nan 8.250 nan 0.000 0.513 435 N N 2.337 121.126 118.700 0.148 0.000 2.725 435 N HA -0.191 4.545 4.740 -0.008 0.000 0.249 435 N C -1.010 174.618 175.510 0.197 0.000 1.103 435 N CA 0.595 53.708 53.050 0.105 0.000 0.707 435 N CB -1.106 37.355 38.487 -0.043 0.000 1.043 435 N HN 0.328 nan 8.380 nan 0.000 0.553 436 D N 0.047 120.612 120.400 0.276 0.000 2.451 436 D HA 0.038 4.674 4.640 -0.008 0.000 0.254 436 D C 1.021 177.482 176.300 0.269 0.000 1.204 436 D CA 0.627 54.762 54.000 0.225 0.000 0.896 436 D CB 0.728 41.650 40.800 0.204 0.000 1.136 436 D HN 0.239 nan 8.370 nan 0.000 0.499 437 T N 4.607 119.283 114.554 0.203 0.000 2.803 437 T HA -0.171 4.174 4.350 -0.008 0.000 0.269 437 T C 1.836 176.634 174.700 0.163 0.000 1.052 437 T CA 1.017 63.236 62.100 0.199 0.000 1.136 437 T CB 0.078 69.034 68.868 0.146 0.000 0.864 437 T HN 0.468 nan 8.240 nan 0.000 0.467 438 R N 0.471 121.041 120.500 0.117 0.000 2.237 438 R HA 0.119 4.454 4.340 -0.008 0.000 0.219 438 R C 1.825 178.076 176.300 -0.082 0.000 1.080 438 R CA 0.743 56.876 56.100 0.055 0.000 0.995 438 R CB -0.250 30.125 30.300 0.126 0.000 0.875 438 R HN 0.397 nan 8.270 nan 0.000 0.462 439 L N -1.300 119.828 121.223 -0.159 0.000 2.585 439 L HA 0.161 4.496 4.340 -0.008 0.000 0.226 439 L C 0.890 177.444 176.870 -0.526 0.000 1.113 439 L CA 0.265 54.865 54.840 -0.400 0.000 0.876 439 L CB 0.209 41.941 42.059 -0.546 0.000 1.072 439 L HN 0.081 nan 8.230 nan 0.000 0.468 440 F N -0.205 119.674 119.950 -0.118 0.000 2.727 440 F HA 0.388 4.910 4.527 -0.008 0.000 0.302 440 F C 1.724 177.518 175.800 -0.009 0.000 1.107 440 F CA 0.408 58.310 58.000 -0.162 0.000 1.277 440 F CB 0.476 39.282 39.000 -0.323 0.000 1.079 440 F HN 0.103 nan 8.300 nan 0.000 0.594 441 G N 0.877 109.789 108.800 0.185 0.000 2.539 441 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.256 441 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.256 441 G C -0.541 174.558 174.900 0.331 0.000 1.233 441 G CA -0.313 44.913 45.100 0.211 0.000 0.936 441 G HN 0.319 nan 8.290 nan 0.000 0.571 442 Q N -0.110 119.862 119.800 0.286 0.000 2.333 442 Q HA 0.597 4.932 4.340 -0.008 0.000 0.267 442 Q C 0.036 176.042 176.000 0.010 0.000 1.012 442 Q CA -0.609 55.304 55.803 0.184 0.000 0.824 442 Q CB 1.287 30.094 28.738 0.114 0.000 1.290 442 Q HN 0.688 nan 8.270 nan 0.000 0.449 443 K N 4.218 124.423 120.400 -0.325 0.000 2.447 443 K HA 0.086 4.401 4.320 -0.008 0.000 0.281 443 K C 0.252 176.687 176.600 -0.274 0.000 1.031 443 K CA 0.291 56.158 56.287 -0.700 0.000 1.019 443 K CB 0.183 32.190 32.500 -0.822 0.000 0.918 443 K HN 0.816 nan 8.250 nan 0.000 0.476 444 I N 0.415 120.856 120.570 -0.215 0.000 4.240 444 I HA 0.423 4.588 4.170 -0.008 0.000 0.331 444 I C 0.508 176.567 176.117 -0.097 0.000 1.381 444 I CA -0.402 60.841 61.300 -0.095 0.000 1.136 444 I CB 0.973 38.962 38.000 -0.020 0.000 1.137 444 I HN 0.730 nan 8.210 nan 0.000 0.411 445 G N 1.246 109.964 108.800 -0.136 0.000 2.351 445 G HA2 0.414 4.369 3.960 -0.008 0.000 0.279 445 G HA3 0.414 4.369 3.960 -0.008 0.000 0.279 445 G C -1.411 173.438 174.900 -0.085 0.000 1.297 445 G CA 0.018 45.062 45.100 -0.093 0.000 0.886 445 G HN 0.558 nan 8.290 nan 0.000 0.493 446 S N -1.374 114.303 115.700 -0.038 0.000 2.550 446 S HA 0.773 5.238 4.470 -0.008 0.000 0.270 446 S C -1.373 173.251 174.600 0.041 0.000 1.145 446 S CA -0.744 57.463 58.200 0.012 0.000 0.852 446 S CB 2.008 65.216 63.200 0.012 0.000 1.119 446 S HN 1.245 nan 8.310 nan 0.000 0.465 447 L N 2.302 123.591 121.223 0.109 0.000 2.343 447 L HA 0.609 4.944 4.340 -0.008 0.000 0.278 447 L C -0.580 176.395 176.870 0.175 0.000 0.996 447 L CA -0.258 54.658 54.840 0.126 0.000 0.831 447 L CB 1.850 43.990 42.059 0.134 0.000 1.232 447 L HN 0.931 nan 8.230 nan 0.000 0.413 448 S N 4.692 120.464 115.700 0.121 0.000 2.687 448 S HA 0.551 5.016 4.470 -0.008 0.000 0.283 448 S C -2.478 172.193 174.600 0.119 0.000 1.170 448 S CA -1.211 57.056 58.200 0.113 0.000 1.008 448 S CB 1.488 64.727 63.200 0.066 0.000 1.026 448 S HN 0.447 nan 8.310 nan 0.000 0.541 449 P HA 0.133 nan 4.420 nan 0.000 0.266 449 P C 0.176 177.521 177.300 0.074 0.000 1.193 449 P CA 0.466 63.624 63.100 0.097 0.000 0.770 449 P CB 0.182 31.928 31.700 0.076 0.000 0.836 450 N N -2.237 116.506 118.700 0.071 0.000 2.951 450 N HA -0.213 4.522 4.740 -0.008 0.000 0.218 450 N C 0.284 175.827 175.510 0.055 0.000 0.858 450 N CA 1.809 54.893 53.050 0.057 0.000 1.050 450 N CB -1.911 36.603 38.487 0.044 0.000 1.012 450 N HN 0.572 nan 8.380 nan 0.000 0.611 451 A N 1.141 123.998 122.820 0.062 0.000 2.287 451 A HA 0.697 5.012 4.320 -0.008 0.000 0.273 451 A C 0.664 178.286 177.584 0.064 0.000 1.091 451 A CA -0.272 51.799 52.037 0.057 0.000 0.817 451 A CB 0.444 19.477 19.000 0.055 0.000 1.069 451 A HN 0.429 nan 8.150 nan 0.000 0.492 452 I N -0.413 120.191 120.570 0.057 0.000 2.493 452 I HA 0.661 4.826 4.170 -0.008 0.000 0.298 452 I C -0.796 175.358 176.117 0.062 0.000 0.998 452 I CA -1.027 60.313 61.300 0.066 0.000 1.137 452 I CB 1.663 39.701 38.000 0.063 0.000 1.310 452 I HN 0.514 nan 8.210 nan 0.000 0.445 453 L N 7.410 128.676 121.223 0.072 0.000 2.278 453 L HA 0.440 4.775 4.340 -0.008 0.000 0.287 453 L C -0.680 176.246 176.870 0.094 0.000 1.072 453 L CA 0.091 54.966 54.840 0.059 0.000 0.819 453 L CB 0.140 42.224 42.059 0.042 0.000 1.176 453 L HN 0.858 nan 8.230 nan 0.000 0.435 454 N N 2.952 121.700 118.700 0.081 0.000 2.321 454 N HA 0.630 5.365 4.740 -0.008 0.000 0.299 454 N C -1.111 174.470 175.510 0.118 0.000 1.048 454 N CA -0.495 52.614 53.050 0.099 0.000 0.836 454 N CB 1.872 40.403 38.487 0.072 0.000 1.269 454 N HN 0.585 nan 8.380 nan 0.000 0.486 455 T N -0.459 114.184 114.554 0.149 0.000 2.843 455 T HA 0.390 4.735 4.350 -0.008 0.000 0.302 455 T C -0.707 174.073 174.700 0.132 0.000 1.232 455 T CA -0.572 61.625 62.100 0.162 0.000 1.009 455 T CB 1.480 70.502 68.868 0.256 0.000 1.254 455 T HN 0.449 nan 8.240 nan 0.000 0.504 456 T N 1.835 116.456 114.554 0.111 0.000 2.767 456 T HA 0.604 4.949 4.350 -0.008 0.000 0.284 456 T C -0.414 174.335 174.700 0.082 0.000 0.973 456 T CA -0.501 61.650 62.100 0.086 0.000 0.996 456 T CB 0.800 69.705 68.868 0.061 0.000 0.927 456 T HN 0.447 nan 8.240 nan 0.000 0.456 457 V N 6.653 126.613 119.914 0.077 0.000 2.409 457 V HA 0.376 4.491 4.120 -0.008 0.000 0.291 457 V C -2.268 173.846 176.094 0.034 0.000 1.020 457 V CA -2.397 59.938 62.300 0.059 0.000 0.848 457 V CB 1.429 33.302 31.823 0.083 0.000 0.990 457 V HN 0.666 nan 8.190 nan 0.000 0.430 458 P HA 0.156 nan 4.420 nan 0.000 0.270 458 P C -0.151 177.135 177.300 -0.022 0.000 1.223 458 P CA -0.048 63.036 63.100 -0.027 0.000 0.785 458 P CB 0.477 32.138 31.700 -0.065 0.000 0.923 459 A N 2.181 124.977 122.820 -0.040 0.000 2.567 459 A HA -0.057 4.258 4.320 -0.008 0.000 0.240 459 A C 0.482 178.041 177.584 -0.042 0.000 1.053 459 A CA 0.411 52.423 52.037 -0.043 0.000 0.755 459 A CB -1.366 17.553 19.000 -0.134 0.000 0.978 459 A HN 0.839 nan 8.150 nan 0.000 0.507 460 H N -0.152 118.835 119.070 -0.138 0.000 2.776 460 H HA -0.224 4.327 4.556 -0.008 0.000 0.300 460 H C 0.871 175.926 175.328 -0.454 0.000 1.161 460 H CA 0.298 56.114 56.048 -0.387 0.000 1.147 460 H CB -1.268 28.102 29.762 -0.654 0.000 1.366 460 H HN 1.039 nan 8.280 nan 0.000 0.397 461 G N -0.160 108.584 108.800 -0.094 0.000 3.211 461 G HA2 0.727 4.682 3.960 -0.008 0.000 0.262 461 G HA3 0.727 4.682 3.960 -0.008 0.000 0.262 461 G C -1.027 173.848 174.900 -0.041 0.000 1.352 461 G CA -0.390 44.638 45.100 -0.121 0.000 1.004 461 G HN 0.173 nan 8.290 nan 0.000 0.559 462 I N -0.712 119.817 120.570 -0.068 0.000 2.752 462 I HA 0.622 4.788 4.170 -0.008 0.000 0.295 462 I C -0.751 175.355 176.117 -0.018 0.000 1.219 462 I CA -1.136 60.149 61.300 -0.025 0.000 1.030 462 I CB 2.169 40.141 38.000 -0.047 0.000 1.259 462 I HN 0.682 nan 8.210 nan 0.000 0.423 463 A N 6.543 129.348 122.820 -0.024 0.000 2.249 463 A HA 0.619 4.934 4.320 -0.008 0.000 0.314 463 A C -1.442 175.977 177.584 -0.275 0.000 1.290 463 A CA -0.211 51.710 52.037 -0.193 0.000 0.893 463 A CB 0.304 19.176 19.000 -0.212 0.000 1.165 463 A HN 0.498 nan 8.150 nan 0.000 0.530 464 F N 3.654 123.357 119.950 -0.412 0.000 2.403 464 F HA 0.625 5.147 4.527 -0.008 0.000 0.355 464 F C -1.140 174.512 175.800 -0.247 0.000 1.119 464 F CA -1.276 56.588 58.000 -0.228 0.000 1.007 464 F CB 0.723 39.781 39.000 0.096 0.000 1.194 464 F HN 0.560 nan 8.300 nan 0.000 0.443 465 Y N 3.877 124.082 120.300 -0.158 0.000 2.509 465 Y HA 0.577 5.122 4.550 -0.008 0.000 0.341 465 Y C -0.037 175.726 175.900 -0.228 0.000 1.038 465 Y CA -1.261 56.769 58.100 -0.117 0.000 1.089 465 Y CB 1.856 40.318 38.460 0.004 0.000 1.241 465 Y HN 0.386 nan 8.280 nan 0.000 0.468 466 R N 2.971 123.540 120.500 0.116 0.000 2.343 466 R HA 0.523 4.858 4.340 -0.008 0.000 0.320 466 R C -1.708 174.734 176.300 0.236 0.000 0.956 466 R CA -0.434 55.715 56.100 0.082 0.000 0.836 466 R CB 0.672 30.995 30.300 0.039 0.000 1.151 466 R HN 0.708 nan 8.270 nan 0.000 0.450 467 L N 5.307 126.652 121.223 0.203 0.000 2.289 467 L HA 0.549 4.885 4.340 -0.008 0.000 0.285 467 L C 0.133 177.319 176.870 0.527 0.000 1.049 467 L CA -0.654 54.395 54.840 0.349 0.000 0.804 467 L CB 1.470 43.652 42.059 0.205 0.000 1.195 467 L HN 0.609 nan 8.230 nan 0.000 0.428 468 R N 3.082 123.930 120.500 0.581 0.000 2.686 468 R HA 0.461 4.796 4.340 -0.008 0.000 0.286 468 R C -2.665 173.735 176.300 0.167 0.000 0.969 468 R CA -2.104 54.224 56.100 0.380 0.000 0.898 468 R CB 1.958 32.337 30.300 0.131 0.000 1.183 468 R HN 0.288 nan 8.270 nan 0.000 0.456 469 P HA 0.047 nan 4.420 nan 0.000 0.271 469 P C -0.378 176.736 177.300 -0.309 0.000 1.226 469 P CA 0.224 62.918 63.100 -0.677 0.000 0.765 469 P CB 0.762 32.062 31.700 -0.666 0.000 0.835 470 S N 0.000 115.530 115.700 -0.283 0.000 2.498 470 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 470 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 470 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517