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 1f8s_1_B DATA FIRST_RESID 5 DATA SEQUENCE NPLAEcFQEN DYEEFLEIAR NGLKATSNPK HVVIVGAGMA GLSAAYVLAG DATA SEQUENCE AGHQVTVLEA SERPGGRVRT YRNEEAGWYA NLGPMRLPEK HRIVREYIRK DATA SEQUENCE FDLRLNEFSQ ENDNAWYFIK NIRKKVGEVK KDPGLLKYPV KPSEAGKSAG DATA SEQUENCE QLYEESLGKV VEELKRTNcS YILNKYDTYS TKEYLIKEGD LSPGAVDMIG DATA SEQUENCE DLLNEDSGYY VSFIESLKHD DIFAYEKRFD EIVDGMDKLP TAMYRDIQDK DATA SEQUENCE VHFNAQVIKI QQNDQKVTVV YETLSKETPS VTADYVIVCT TSRAVRLIKF DATA SEQUENCE NPPLLPKKAH ALRSVHYRSG TKIFLTcTTK FWEDDGIHGG KSTTDLPSRF DATA SEQUENCE IYYPNHNFTN GVGVIIAYGI GDDANFFQAL DFKDCADIVF NDLSLIHQLP DATA SEQUENCE KKDIQSFcYP SVIQKWSLDK YAMGGITTFT PYQFQHFSDP LTASQGRIYF DATA SEQUENCE AGEYTAQAHG WIDSTIKSGL RAARDVNLAS EN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.303 175.510 -0.345 0.000 1.280 5 N CA 0.000 52.468 53.050 -0.970 0.000 0.885 5 N CB 0.000 37.783 38.487 -1.173 0.000 1.341 6 P HA 0.005 nan 4.420 nan 0.000 0.225 6 P C 0.755 177.992 177.300 -0.105 0.000 1.148 6 P CA 0.793 63.839 63.100 -0.089 0.000 0.779 6 P CB 0.616 32.303 31.700 -0.023 0.000 0.780 7 L N -1.598 119.553 121.223 -0.119 0.000 2.693 7 L HA 0.288 4.682 4.340 0.089 0.000 0.235 7 L C 2.440 179.204 176.870 -0.176 0.000 1.127 7 L CA 0.104 54.865 54.840 -0.132 0.000 0.914 7 L CB -0.523 41.525 42.059 -0.019 0.000 1.193 7 L HN -0.153 nan 8.230 nan 0.000 0.502 8 A N 1.239 123.969 122.820 -0.150 0.000 1.909 8 A HA -0.343 4.031 4.320 0.089 0.000 0.221 8 A C 2.215 179.702 177.584 -0.161 0.000 1.223 8 A CA 2.547 54.507 52.037 -0.128 0.000 0.658 8 A CB -0.605 18.298 19.000 -0.161 0.000 0.831 8 A HN 0.588 nan 8.150 nan 0.000 0.462 9 E N -0.673 119.419 120.200 -0.179 0.000 2.136 9 E HA -0.278 4.125 4.350 0.089 0.000 0.202 9 E C 1.751 178.199 176.600 -0.254 0.000 1.019 9 E CA 1.923 58.216 56.400 -0.179 0.000 0.819 9 E CB -0.450 29.161 29.700 -0.149 0.000 0.739 9 E HN 0.658 nan 8.360 nan 0.000 0.458 10 c N -0.289 118.049 118.600 -0.436 0.000 2.500 10 c HA 0.074 4.697 4.570 0.089 0.000 0.273 10 c C 1.159 174.787 174.090 -0.770 0.000 1.428 10 c CA -0.132 55.812 56.329 -0.641 0.000 1.766 10 c CB -1.112 40.886 42.510 -0.853 0.000 1.817 10 c HN 0.339 nan 8.230 nan 0.000 0.543 11 F N 0.575 120.427 119.950 -0.163 0.000 2.850 11 F HA 0.247 4.829 4.527 0.091 0.000 0.306 11 F C 0.787 176.473 175.800 -0.190 0.000 1.162 11 F CA -0.321 57.567 58.000 -0.186 0.000 1.327 11 F CB -0.170 38.707 39.000 -0.206 0.000 0.953 11 F HN 0.222 nan 8.300 nan 0.000 0.507 12 Q N 1.099 120.855 119.800 -0.073 0.000 2.235 12 Q HA 0.206 4.599 4.340 0.089 0.000 0.250 12 Q C -0.015 175.933 176.000 -0.086 0.000 0.909 12 Q CA -0.773 54.961 55.803 -0.115 0.000 0.910 12 Q CB 1.572 30.247 28.738 -0.106 0.000 1.223 12 Q HN 0.159 nan 8.270 nan 0.000 0.432 13 E N 1.919 122.041 120.200 -0.130 0.000 2.384 13 E HA -0.013 4.391 4.350 0.089 0.000 0.266 13 E C -0.413 176.253 176.600 0.111 0.000 1.012 13 E CA -0.073 56.327 56.400 0.001 0.000 0.901 13 E CB 0.469 30.216 29.700 0.080 0.000 0.967 13 E HN 0.422 nan 8.360 nan 0.000 0.435 14 N N 2.340 121.114 118.700 0.123 0.000 2.483 14 N HA -0.083 4.711 4.740 0.089 0.000 0.264 14 N C -0.671 174.996 175.510 0.263 0.000 1.197 14 N CA 0.247 53.387 53.050 0.150 0.000 0.927 14 N CB 0.334 38.899 38.487 0.130 0.000 1.065 14 N HN 0.266 nan 8.380 nan 0.000 0.461 15 D N 1.487 122.003 120.400 0.193 0.000 2.751 15 D HA -0.273 4.420 4.640 0.089 0.000 0.233 15 D C 0.269 176.726 176.300 0.262 0.000 1.149 15 D CA 0.483 54.575 54.000 0.152 0.000 0.682 15 D CB -1.430 39.411 40.800 0.069 0.000 1.068 15 D HN 0.582 nan 8.370 nan 0.000 0.429 16 Y N 0.513 120.900 120.300 0.144 0.000 2.128 16 Y HA -0.233 4.369 4.550 0.088 0.000 0.284 16 Y C 2.321 178.281 175.900 0.099 0.000 1.154 16 Y CA 2.564 60.754 58.100 0.150 0.000 1.149 16 Y CB -0.035 38.463 38.460 0.062 0.000 0.976 16 Y HN 0.266 nan 8.280 nan 0.000 0.505 17 E N -0.219 120.045 120.200 0.107 0.000 2.085 17 E HA -0.265 4.138 4.350 0.089 0.000 0.194 17 E C 2.234 178.768 176.600 -0.111 0.000 0.994 17 E CA 1.377 57.766 56.400 -0.019 0.000 0.801 17 E CB -0.200 29.507 29.700 0.012 0.000 0.743 17 E HN 0.610 nan 8.360 nan 0.000 0.453 18 E N -0.642 119.469 120.200 -0.149 0.000 2.058 18 E HA -0.193 4.210 4.350 0.089 0.000 0.194 18 E C 1.736 178.115 176.600 -0.368 0.000 0.997 18 E CA 1.278 57.499 56.400 -0.299 0.000 0.801 18 E CB -0.107 29.321 29.700 -0.453 0.000 0.746 18 E HN 0.317 nan 8.360 nan 0.000 0.450 19 F N -0.080 119.800 119.950 -0.117 0.000 2.367 19 F HA -0.099 4.483 4.527 0.092 0.000 0.298 19 F C 2.113 177.786 175.800 -0.211 0.000 1.094 19 F CA 0.014 57.931 58.000 -0.137 0.000 1.409 19 F CB -0.005 38.923 39.000 -0.121 0.000 1.064 19 F HN 0.130 nan 8.300 nan 0.000 0.528 20 L N 0.705 121.819 121.223 -0.182 0.000 2.093 20 L HA -0.155 4.238 4.340 0.089 0.000 0.208 20 L C 2.293 179.069 176.870 -0.156 0.000 1.085 20 L CA 1.789 56.483 54.840 -0.243 0.000 0.755 20 L CB -0.818 41.059 42.059 -0.305 0.000 0.904 20 L HN 0.064 nan 8.230 nan 0.000 0.435 21 E N 0.118 120.238 120.200 -0.133 0.000 2.077 21 E HA -0.210 4.193 4.350 0.089 0.000 0.193 21 E C 2.067 178.614 176.600 -0.089 0.000 0.989 21 E CA 1.918 58.251 56.400 -0.111 0.000 0.800 21 E CB -0.456 29.177 29.700 -0.112 0.000 0.746 21 E HN 0.621 nan 8.360 nan 0.000 0.452 22 I N 0.341 120.874 120.570 -0.062 0.000 2.315 22 I HA -0.220 4.003 4.170 0.089 0.000 0.248 22 I C 2.349 178.476 176.117 0.017 0.000 1.117 22 I CA 0.954 62.257 61.300 0.004 0.000 1.404 22 I CB -0.385 37.663 38.000 0.080 0.000 1.071 22 I HN 0.202 nan 8.210 nan 0.000 0.419 23 A N 0.905 123.701 122.820 -0.040 0.000 1.933 23 A HA -0.186 4.187 4.320 0.089 0.000 0.218 23 A C 2.399 179.760 177.584 -0.372 0.000 1.175 23 A CA 1.445 53.341 52.037 -0.235 0.000 0.628 23 A CB -0.452 18.359 19.000 -0.314 0.000 0.814 23 A HN 0.309 nan 8.150 nan 0.000 0.444 24 R N -0.628 119.728 120.500 -0.240 0.000 2.057 24 R HA 0.003 4.397 4.340 0.089 0.000 0.229 24 R C 0.799 177.020 176.300 -0.132 0.000 1.136 24 R CA 1.442 57.418 56.100 -0.207 0.000 0.952 24 R CB -0.148 30.061 30.300 -0.152 0.000 0.848 24 R HN 0.474 nan 8.270 nan 0.000 0.430 25 N N -0.507 118.142 118.700 -0.084 0.000 2.184 25 N HA 0.137 4.930 4.740 0.089 0.000 0.206 25 N C 0.245 175.746 175.510 -0.015 0.000 1.151 25 N CA 0.756 53.778 53.050 -0.048 0.000 0.878 25 N CB 1.677 40.134 38.487 -0.050 0.000 1.014 25 N HN 0.299 nan 8.380 nan 0.000 0.512 26 G N 1.143 109.950 108.800 0.013 0.000 2.796 26 G HA2 -0.234 3.779 3.960 0.089 0.000 0.571 26 G HA3 -0.234 3.779 3.960 0.089 0.000 0.571 26 G C -0.494 174.424 174.900 0.030 0.000 1.370 26 G CA -0.704 44.427 45.100 0.053 0.000 0.856 26 G HN 0.127 nan 8.290 nan 0.000 0.538 27 L N -0.025 121.225 121.223 0.044 0.000 2.475 27 L HA 0.391 4.785 4.340 0.089 0.000 0.253 27 L C 1.409 178.283 176.870 0.008 0.000 1.198 27 L CA -0.516 54.340 54.840 0.028 0.000 0.814 27 L CB 0.553 42.641 42.059 0.049 0.000 1.134 27 L HN 0.718 nan 8.230 nan 0.000 0.478 28 K N 1.517 121.917 120.400 -0.001 0.000 2.412 28 K HA 0.237 4.610 4.320 0.089 0.000 0.284 28 K C -0.214 176.383 176.600 -0.006 0.000 1.046 28 K CA -0.448 55.833 56.287 -0.010 0.000 0.999 28 K CB 0.702 33.194 32.500 -0.014 0.000 0.941 28 K HN 0.629 nan 8.250 nan 0.000 0.474 29 A N 3.846 126.653 122.820 -0.021 0.000 2.587 29 A HA -0.033 4.340 4.320 0.089 0.000 0.235 29 A C 0.350 177.904 177.584 -0.050 0.000 1.044 29 A CA 0.471 52.483 52.037 -0.040 0.000 0.754 29 A CB 0.152 19.126 19.000 -0.044 0.000 0.968 29 A HN 0.797 nan 8.150 nan 0.000 0.509 30 T N 0.712 115.204 114.554 -0.104 0.000 2.909 30 T HA 0.403 4.807 4.350 0.089 0.000 0.289 30 T C 1.243 175.876 174.700 -0.113 0.000 1.005 30 T CA 0.120 62.145 62.100 -0.126 0.000 1.084 30 T CB 0.478 69.129 68.868 -0.362 0.000 0.975 30 T HN 1.205 nan 8.240 nan 0.000 0.509 31 S N 2.765 118.427 115.700 -0.063 0.000 2.559 31 S HA 0.230 4.754 4.470 0.089 0.000 0.226 31 S C 0.436 175.016 174.600 -0.033 0.000 1.000 31 S CA -0.511 57.662 58.200 -0.045 0.000 0.948 31 S CB -0.092 63.095 63.200 -0.022 0.000 0.870 31 S HN 0.632 nan 8.310 nan 0.000 0.497 32 N N 2.274 120.956 118.700 -0.030 0.000 2.752 32 N HA 0.442 5.235 4.740 0.089 0.000 0.260 32 N C -3.403 172.118 175.510 0.018 0.000 1.562 32 N CA -1.631 51.426 53.050 0.012 0.000 0.788 32 N CB 0.992 39.513 38.487 0.056 0.000 1.192 32 N HN 0.004 nan 8.380 nan 0.000 0.503 33 P HA 0.041 nan 4.420 nan 0.000 0.262 33 P C -0.603 176.795 177.300 0.163 0.000 1.182 33 P CA 0.441 63.492 63.100 -0.082 0.000 0.761 33 P CB 0.559 32.208 31.700 -0.086 0.000 0.795 34 K N 1.777 122.454 120.400 0.462 0.000 2.400 34 K HA 0.397 4.770 4.320 0.089 0.000 0.246 34 K C -0.732 176.077 176.600 0.349 0.000 0.995 34 K CA -0.875 55.642 56.287 0.383 0.000 0.840 34 K CB 1.281 34.033 32.500 0.421 0.000 1.293 34 K HN 0.464 nan 8.250 nan 0.000 0.445 35 H N 0.853 120.003 119.070 0.134 0.000 2.594 35 H HA 0.432 5.042 4.556 0.089 0.000 0.304 35 H C -1.260 174.113 175.328 0.075 0.000 1.068 35 H CA -0.637 55.460 56.048 0.080 0.000 1.308 35 H CB 0.282 30.068 29.762 0.039 0.000 1.409 35 H HN 0.121 nan 8.280 nan 0.000 0.460 36 V N 6.556 126.547 119.914 0.128 0.000 2.487 36 V HA 0.277 4.450 4.120 0.089 0.000 0.298 36 V C -0.234 175.791 176.094 -0.114 0.000 1.028 36 V CA -0.934 61.350 62.300 -0.027 0.000 0.860 36 V CB 1.779 33.582 31.823 -0.033 0.000 0.991 36 V HN 0.543 nan 8.190 nan 0.000 0.427 37 V N 5.781 125.588 119.914 -0.177 0.000 2.439 37 V HA 0.468 4.641 4.120 0.089 0.000 0.282 37 V C -0.180 175.845 176.094 -0.116 0.000 1.039 37 V CA -0.458 61.738 62.300 -0.174 0.000 0.913 37 V CB 1.662 33.365 31.823 -0.201 0.000 0.983 37 V HN 0.576 nan 8.190 nan 0.000 0.460 38 I N 5.408 125.908 120.570 -0.117 0.000 2.362 38 I HA 0.343 4.567 4.170 0.089 0.000 0.289 38 I C -0.128 175.923 176.117 -0.111 0.000 0.994 38 I CA -0.554 60.689 61.300 -0.094 0.000 1.158 38 I CB 1.696 39.651 38.000 -0.075 0.000 1.315 38 I HN 0.237 nan 8.210 nan 0.000 0.451 39 V N 5.446 125.311 119.914 -0.082 0.000 2.334 39 V HA 0.742 4.915 4.120 0.089 0.000 0.267 39 V C 0.573 176.641 176.094 -0.044 0.000 1.040 39 V CA -0.292 61.964 62.300 -0.074 0.000 0.866 39 V CB 0.517 32.317 31.823 -0.038 0.000 1.019 39 V HN 1.065 nan 8.190 nan 0.000 0.468 40 G N 4.199 112.955 108.800 -0.074 0.000 3.355 40 G HA2 0.267 4.280 3.960 0.089 0.000 0.686 40 G HA3 0.267 4.280 3.960 0.089 0.000 0.686 40 G C -0.196 174.674 174.900 -0.050 0.000 1.097 40 G CA -0.360 44.710 45.100 -0.051 0.000 0.881 40 G HN 1.434 nan 8.290 nan 0.000 0.550 41 A N 1.846 124.633 122.820 -0.054 0.000 3.181 41 A HA 0.774 5.147 4.320 0.089 0.000 0.293 41 A C 1.318 178.898 177.584 -0.006 0.000 1.346 41 A CA 1.047 53.063 52.037 -0.034 0.000 1.018 41 A CB -0.251 18.720 19.000 -0.048 0.000 1.093 41 A HN 2.079 nan 8.150 nan 0.000 0.629 42 G N -1.118 107.681 108.800 -0.001 0.000 2.525 42 G HA2 0.418 4.432 3.960 0.089 0.000 0.287 42 G HA3 0.418 4.432 3.960 0.089 0.000 0.287 42 G C 0.973 175.866 174.900 -0.010 0.000 1.350 42 G CA -0.514 44.590 45.100 0.006 0.000 1.039 42 G HN 0.119 nan 8.290 nan 0.000 0.513 43 M N 0.107 119.696 119.600 -0.019 0.000 2.202 43 M HA -0.081 4.452 4.480 0.089 0.000 0.262 43 M C 2.805 179.076 176.300 -0.048 0.000 1.063 43 M CA 1.521 56.796 55.300 -0.042 0.000 1.097 43 M CB -1.582 30.996 32.600 -0.035 0.000 1.382 43 M HN 0.594 nan 8.290 nan 0.000 0.413 44 A N 0.017 122.822 122.820 -0.025 0.000 1.873 44 A HA 0.039 4.412 4.320 0.089 0.000 0.215 44 A C 2.455 180.025 177.584 -0.024 0.000 1.186 44 A CA 1.888 53.908 52.037 -0.027 0.000 0.616 44 A CB -1.393 17.600 19.000 -0.012 0.000 0.823 44 A HN 0.485 nan 8.150 nan 0.000 0.442 45 G N -0.258 108.535 108.800 -0.013 0.000 2.402 45 G HA2 -0.129 3.885 3.960 0.089 0.000 0.216 45 G HA3 -0.129 3.885 3.960 0.089 0.000 0.216 45 G C 1.570 176.463 174.900 -0.012 0.000 1.162 45 G CA 0.985 46.076 45.100 -0.015 0.000 0.777 45 G HN 0.406 nan 8.290 nan 0.000 0.539 46 L N 0.774 121.989 121.223 -0.013 0.000 2.046 46 L HA -0.086 4.307 4.340 0.089 0.000 0.208 46 L C 3.209 180.086 176.870 0.011 0.000 1.077 46 L CA 1.183 56.027 54.840 0.006 0.000 0.747 46 L CB -0.321 41.730 42.059 -0.012 0.000 0.896 46 L HN 0.181 nan 8.230 nan 0.000 0.432 47 S N -0.117 115.549 115.700 -0.056 0.000 2.356 47 S HA -0.161 4.363 4.470 0.089 0.000 0.223 47 S C 2.203 176.832 174.600 0.048 0.000 1.032 47 S CA 1.181 59.333 58.200 -0.079 0.000 1.005 47 S CB -0.311 62.803 63.200 -0.144 0.000 0.867 47 S HN 0.498 nan 8.310 nan 0.000 0.449 48 A N 1.738 124.569 122.820 0.019 0.000 1.877 48 A HA 0.061 4.434 4.320 0.089 0.000 0.216 48 A C 2.379 179.986 177.584 0.038 0.000 1.186 48 A CA 1.825 53.873 52.037 0.018 0.000 0.620 48 A CB -1.202 17.785 19.000 -0.022 0.000 0.822 48 A HN 0.520 nan 8.150 nan 0.000 0.443 49 A N -1.674 121.171 122.820 0.042 0.000 1.902 49 A HA -0.118 4.256 4.320 0.089 0.000 0.217 49 A C 2.148 179.787 177.584 0.091 0.000 1.181 49 A CA 1.694 53.759 52.037 0.047 0.000 0.623 49 A CB -0.859 18.164 19.000 0.038 0.000 0.818 49 A HN 0.714 nan 8.150 nan 0.000 0.443 50 Y N 1.059 121.374 120.300 0.024 0.000 2.097 50 Y HA -0.251 4.353 4.550 0.089 0.000 0.282 50 Y C 2.532 178.486 175.900 0.090 0.000 1.152 50 Y CA 2.650 60.790 58.100 0.067 0.000 1.136 50 Y CB -0.247 38.262 38.460 0.081 0.000 0.975 50 Y HN 0.209 nan 8.280 nan 0.000 0.498 51 V N -1.796 118.253 119.914 0.225 0.000 2.548 51 V HA -0.183 3.990 4.120 0.089 0.000 0.249 51 V C 2.096 178.225 176.094 0.059 0.000 1.055 51 V CA 1.697 64.084 62.300 0.146 0.000 1.065 51 V CB -0.968 30.982 31.823 0.212 0.000 0.681 51 V HN 0.450 nan 8.190 nan 0.000 0.462 52 L N 0.634 121.888 121.223 0.052 0.000 2.093 52 L HA 0.020 4.413 4.340 0.089 0.000 0.208 52 L C 3.011 179.937 176.870 0.094 0.000 1.085 52 L CA 1.511 56.393 54.840 0.069 0.000 0.755 52 L CB -0.761 41.292 42.059 -0.009 0.000 0.904 52 L HN 0.420 nan 8.230 nan 0.000 0.435 53 A N 0.227 123.054 122.820 0.013 0.000 1.898 53 A HA -0.110 4.263 4.320 0.089 0.000 0.216 53 A C 2.377 179.918 177.584 -0.071 0.000 1.181 53 A CA 1.628 53.650 52.037 -0.025 0.000 0.620 53 A CB -1.214 17.744 19.000 -0.071 0.000 0.819 53 A HN 0.428 nan 8.150 nan 0.000 0.442 54 G N -0.633 108.087 108.800 -0.135 0.000 2.432 54 G HA2 0.051 4.064 3.960 0.089 0.000 0.219 54 G HA3 0.051 4.064 3.960 0.089 0.000 0.219 54 G C 1.533 176.397 174.900 -0.061 0.000 1.135 54 G CA 1.172 46.190 45.100 -0.136 0.000 0.767 54 G HN 0.818 nan 8.290 nan 0.000 0.550 55 A N -0.502 122.312 122.820 -0.011 0.000 2.167 55 A HA 0.444 4.817 4.320 0.089 0.000 0.214 55 A C 2.021 179.550 177.584 -0.091 0.000 1.151 55 A CA 1.490 53.524 52.037 -0.004 0.000 0.735 55 A CB -0.337 18.723 19.000 0.100 0.000 0.802 55 A HN 1.574 nan 8.150 nan 0.000 0.467 56 G N -2.082 106.664 108.800 -0.090 0.000 2.184 56 G HA2 -0.179 3.835 3.960 0.089 0.000 0.206 56 G HA3 -0.179 3.835 3.960 0.089 0.000 0.206 56 G C 0.019 174.808 174.900 -0.184 0.000 0.995 56 G CA 0.193 45.205 45.100 -0.147 0.000 0.651 56 G HN 0.702 nan 8.290 nan 0.000 0.511 57 H N 0.154 119.216 119.070 -0.013 0.000 2.546 57 H HA 0.567 5.176 4.556 0.090 0.000 0.365 57 H C 0.584 175.921 175.328 0.015 0.000 1.220 57 H CA 0.254 56.308 56.048 0.011 0.000 1.386 57 H CB 0.770 30.543 29.762 0.019 0.000 1.510 57 H HN 0.254 nan 8.280 nan 0.000 0.591 58 Q N 2.324 122.236 119.800 0.188 0.000 2.349 58 Q HA 0.349 4.743 4.340 0.089 0.000 0.254 58 Q C -1.175 174.950 176.000 0.208 0.000 0.980 58 Q CA -0.795 55.072 55.803 0.108 0.000 0.924 58 Q CB 0.494 29.229 28.738 -0.006 0.000 1.209 58 Q HN 0.524 nan 8.270 nan 0.000 0.445 59 V N 1.551 121.544 119.914 0.133 0.000 2.581 59 V HA 0.741 4.915 4.120 0.089 0.000 0.303 59 V C -0.630 175.519 176.094 0.091 0.000 1.041 59 V CA -0.401 61.970 62.300 0.118 0.000 0.907 59 V CB 2.042 33.897 31.823 0.052 0.000 0.994 59 V HN 0.684 nan 8.190 nan 0.000 0.442 60 T N 4.296 118.881 114.554 0.052 0.000 2.864 60 T HA 0.555 4.958 4.350 0.089 0.000 0.299 60 T C -0.525 174.065 174.700 -0.183 0.000 1.011 60 T CA -0.318 61.740 62.100 -0.070 0.000 0.975 60 T CB 1.268 70.116 68.868 -0.032 0.000 0.962 60 T HN 0.741 nan 8.240 nan 0.000 0.448 61 V N 5.405 125.190 119.914 -0.215 0.000 2.370 61 V HA 0.471 4.644 4.120 0.089 0.000 0.279 61 V C -0.191 175.695 176.094 -0.346 0.000 1.029 61 V CA -0.783 61.386 62.300 -0.220 0.000 0.870 61 V CB 1.150 32.888 31.823 -0.141 0.000 0.984 61 V HN 0.731 nan 8.190 nan 0.000 0.451 62 L N 4.446 125.466 121.223 -0.339 0.000 2.294 62 L HA 0.614 5.007 4.340 0.089 0.000 0.283 62 L C -0.276 176.430 176.870 -0.274 0.000 1.015 62 L CA -0.424 54.175 54.840 -0.402 0.000 0.831 62 L CB 1.592 43.356 42.059 -0.492 0.000 1.217 62 L HN 0.613 nan 8.230 nan 0.000 0.420 63 E N 2.300 122.342 120.200 -0.264 0.000 2.158 63 E HA 0.500 4.904 4.350 0.089 0.000 0.271 63 E C 0.363 176.876 176.600 -0.145 0.000 0.911 63 E CA -0.309 55.983 56.400 -0.180 0.000 0.767 63 E CB 2.065 31.680 29.700 -0.142 0.000 1.120 63 E HN 0.560 nan 8.360 nan 0.000 0.405 64 A N 3.658 126.337 122.820 -0.235 0.000 1.933 64 A HA -0.025 4.348 4.320 0.089 0.000 0.218 64 A C 1.259 178.641 177.584 -0.336 0.000 1.175 64 A CA 1.477 53.332 52.037 -0.304 0.000 0.628 64 A CB -0.732 17.972 19.000 -0.493 0.000 0.814 64 A HN 0.701 nan 8.150 nan 0.000 0.444 65 S N -0.226 115.206 115.700 -0.447 0.000 2.652 65 S HA 0.261 4.785 4.470 0.089 0.000 0.267 65 S C 0.796 175.399 174.600 0.005 0.000 1.201 65 S CA 0.248 58.338 58.200 -0.182 0.000 0.996 65 S CB 0.512 63.634 63.200 -0.131 0.000 1.054 65 S HN 0.477 nan 8.310 nan 0.000 0.561 66 E N 0.242 120.414 120.200 -0.047 0.000 2.479 66 E HA 0.067 4.471 4.350 0.089 0.000 0.193 66 E C 0.434 176.649 176.600 -0.642 0.000 1.049 66 E CA -0.169 56.117 56.400 -0.190 0.000 0.870 66 E CB -0.260 29.356 29.700 -0.140 0.000 0.944 66 E HN 0.756 nan 8.360 nan 0.000 0.492 67 R N -0.059 120.144 120.500 -0.495 0.000 2.799 67 R HA 0.623 5.016 4.340 0.089 0.000 0.270 67 R C -3.076 173.093 176.300 -0.218 0.000 1.010 67 R CA -1.883 53.825 56.100 -0.654 0.000 0.916 67 R CB 1.418 31.508 30.300 -0.350 0.000 1.228 67 R HN -0.212 nan 8.270 nan 0.000 0.469 68 P HA 0.291 nan 4.420 nan 0.000 0.287 68 P C 0.056 177.342 177.300 -0.024 0.000 1.270 68 P CA 0.265 63.369 63.100 0.006 0.000 0.844 68 P CB 1.862 33.519 31.700 -0.070 0.000 1.068 69 G N 0.213 109.016 108.800 0.005 0.000 2.428 69 G HA2 -0.011 4.002 3.960 0.089 0.000 0.199 69 G HA3 -0.011 4.002 3.960 0.089 0.000 0.199 69 G C 0.704 175.619 174.900 0.026 0.000 1.005 69 G CA 0.401 45.505 45.100 0.006 0.000 0.671 69 G HN 0.902 nan 8.290 nan 0.000 0.485 70 G N 0.591 109.422 108.800 0.050 0.000 2.634 70 G HA2 -0.405 3.608 3.960 0.089 0.000 0.318 70 G HA3 -0.405 3.608 3.960 0.089 0.000 0.318 70 G C 0.992 175.970 174.900 0.130 0.000 1.207 70 G CA 1.528 46.681 45.100 0.087 0.000 0.987 70 G HN 1.096 nan 8.290 nan 0.000 0.547 71 R N -0.176 120.328 120.500 0.007 0.000 2.280 71 R HA 0.225 4.618 4.340 0.089 0.000 0.207 71 R C 0.790 176.988 176.300 -0.170 0.000 1.043 71 R CA 0.576 56.527 56.100 -0.249 0.000 1.006 71 R CB -0.006 29.972 30.300 -0.536 0.000 0.885 71 R HN 0.241 nan 8.270 nan 0.000 0.467 72 V N 2.297 122.188 119.914 -0.040 0.000 2.356 72 V HA 0.173 4.346 4.120 0.089 0.000 0.258 72 V C 0.082 176.221 176.094 0.074 0.000 1.065 72 V CA -0.033 62.266 62.300 -0.003 0.000 0.935 72 V CB 0.425 32.241 31.823 -0.011 0.000 1.061 72 V HN 0.152 nan 8.190 nan 0.000 0.484 73 R N 3.061 123.653 120.500 0.153 0.000 2.621 73 R HA 0.647 5.040 4.340 0.089 0.000 0.284 73 R C -1.089 175.296 176.300 0.142 0.000 0.998 73 R CA -0.395 55.807 56.100 0.171 0.000 0.895 73 R CB 2.200 32.684 30.300 0.307 0.000 1.195 73 R HN 0.592 nan 8.270 nan 0.000 0.450 74 T N 3.392 117.987 114.554 0.069 0.000 2.841 74 T HA 0.202 4.605 4.350 0.089 0.000 0.285 74 T C -1.422 173.308 174.700 0.051 0.000 0.991 74 T CA -0.409 61.730 62.100 0.065 0.000 0.966 74 T CB 0.717 69.562 68.868 -0.038 0.000 0.962 74 T HN 0.441 nan 8.240 nan 0.000 0.438 75 Y N 3.761 124.035 120.300 -0.043 0.000 2.316 75 Y HA 0.540 5.144 4.550 0.089 0.000 0.331 75 Y C 0.336 176.150 175.900 -0.144 0.000 1.083 75 Y CA -0.416 57.620 58.100 -0.108 0.000 1.206 75 Y CB 0.537 38.911 38.460 -0.142 0.000 1.195 75 Y HN 0.474 nan 8.280 nan 0.000 0.497 76 R N 4.475 124.548 120.500 -0.711 0.000 2.750 76 R HA 0.277 4.670 4.340 0.089 0.000 0.281 76 R C -1.355 174.423 176.300 -0.870 0.000 0.972 76 R CA -1.044 54.692 56.100 -0.608 0.000 0.912 76 R CB 1.801 31.888 30.300 -0.356 0.000 1.187 76 R HN 0.797 nan 8.270 nan 0.000 0.464 77 N N 1.073 119.259 118.700 -0.857 0.000 2.762 77 N HA 0.055 4.849 4.740 0.089 0.000 0.252 77 N C -0.109 175.095 175.510 -0.509 0.000 1.269 77 N CA -0.040 52.566 53.050 -0.741 0.000 0.799 77 N CB 0.902 38.765 38.487 -1.040 0.000 1.173 77 N HN 0.479 nan 8.380 nan 0.000 0.516 78 E N 0.951 120.954 120.200 -0.329 0.000 2.065 78 E HA -0.259 4.144 4.350 0.089 0.000 0.201 78 E C 0.965 177.481 176.600 -0.139 0.000 1.016 78 E CA 1.795 58.075 56.400 -0.200 0.000 0.818 78 E CB 0.173 29.785 29.700 -0.147 0.000 0.749 78 E HN 0.633 nan 8.360 nan 0.000 0.453 79 E N -0.353 119.776 120.200 -0.119 0.000 2.110 79 E HA -0.138 4.265 4.350 0.089 0.000 0.193 79 E C 1.849 178.441 176.600 -0.014 0.000 0.988 79 E CA 0.980 57.348 56.400 -0.052 0.000 0.804 79 E CB -0.126 29.552 29.700 -0.038 0.000 0.745 79 E HN 0.280 nan 8.360 nan 0.000 0.458 80 A N 0.506 123.308 122.820 -0.030 0.000 2.169 80 A HA 0.217 4.590 4.320 0.089 0.000 0.212 80 A C 1.697 179.367 177.584 0.143 0.000 1.153 80 A CA 0.743 52.855 52.037 0.125 0.000 0.756 80 A CB -0.346 18.837 19.000 0.305 0.000 0.813 80 A HN 0.313 nan 8.150 nan 0.000 0.471 81 G N -1.265 107.506 108.800 -0.048 0.000 2.225 81 G HA2 -0.224 3.789 3.960 0.089 0.000 0.264 81 G HA3 -0.224 3.789 3.960 0.089 0.000 0.264 81 G C -0.103 174.663 174.900 -0.224 0.000 1.060 81 G CA 0.440 45.508 45.100 -0.054 0.000 0.833 81 G HN 1.388 nan 8.290 nan 0.000 0.498 82 W N -1.628 119.370 121.300 -0.504 0.000 3.025 82 W HA 0.729 5.440 4.660 0.085 0.000 0.343 82 W C -0.763 175.485 176.519 -0.450 0.000 1.246 82 W CA -1.564 55.099 57.345 -1.138 0.000 1.178 82 W CB 0.648 29.503 29.460 -1.008 0.000 1.463 82 W HN 0.566 nan 8.180 nan 0.000 0.578 83 Y N -0.225 120.088 120.300 0.023 0.000 2.644 83 Y HA 0.878 5.480 4.550 0.087 0.000 0.338 83 Y C -1.556 174.685 175.900 0.568 0.000 1.119 83 Y CA -1.897 56.319 58.100 0.193 0.000 1.060 83 Y CB 1.249 39.773 38.460 0.106 0.000 1.294 83 Y HN 0.833 nan 8.280 nan 0.000 0.472 84 A N 2.202 125.405 122.820 0.638 0.000 2.437 84 A HA 0.501 4.874 4.320 0.089 0.000 0.293 84 A C -1.772 175.977 177.584 0.275 0.000 1.038 84 A CA -1.030 51.222 52.037 0.358 0.000 0.708 84 A CB 0.829 19.729 19.000 -0.168 0.000 1.251 84 A HN 0.716 nan 8.150 nan 0.000 0.409 85 N N 2.868 121.806 118.700 0.397 0.000 2.405 85 N HA 0.202 4.995 4.740 0.089 0.000 0.260 85 N C 1.034 176.716 175.510 0.287 0.000 1.152 85 N CA -0.113 53.116 53.050 0.298 0.000 0.948 85 N CB 1.187 39.857 38.487 0.304 0.000 1.111 85 N HN 0.666 nan 8.380 nan 0.000 0.485 86 L N 0.637 122.003 121.223 0.238 0.000 2.179 86 L HA 0.054 4.447 4.340 0.089 0.000 0.208 86 L C 1.763 179.004 176.870 0.619 0.000 1.096 86 L CA 0.811 55.880 54.840 0.381 0.000 0.779 86 L CB -0.161 42.049 42.059 0.251 0.000 0.922 86 L HN 0.495 nan 8.230 nan 0.000 0.443 87 G N -0.558 108.497 108.800 0.425 0.000 3.157 87 G HA2 0.265 4.278 3.960 0.089 0.000 0.206 87 G HA3 0.265 4.278 3.960 0.089 0.000 0.206 87 G C -2.343 172.511 174.900 -0.078 0.000 1.903 87 G CA -0.245 44.914 45.100 0.098 0.000 0.771 87 G HN 0.004 nan 8.290 nan 0.000 0.750 88 P HA 0.160 nan 4.420 nan 0.000 0.266 88 P C 0.377 177.635 177.300 -0.070 0.000 1.193 88 P CA 0.878 63.904 63.100 -0.124 0.000 0.770 88 P CB 0.660 32.314 31.700 -0.076 0.000 0.836 89 M N 1.220 120.735 119.600 -0.141 0.000 2.163 89 M HA 0.265 4.798 4.480 0.089 0.000 0.356 89 M C -0.127 175.994 176.300 -0.298 0.000 0.863 89 M CA -0.064 55.156 55.300 -0.134 0.000 1.113 89 M CB 0.906 33.403 32.600 -0.172 0.000 2.038 89 M HN 0.106 nan 8.290 nan 0.000 0.691 90 R N 1.096 121.418 120.500 -0.297 0.000 2.707 90 R HA 0.827 5.220 4.340 0.089 0.000 0.272 90 R C -1.919 174.481 176.300 0.168 0.000 1.011 90 R CA -0.866 55.098 56.100 -0.227 0.000 0.893 90 R CB 1.841 31.731 30.300 -0.683 0.000 1.233 90 R HN 0.235 nan 8.270 nan 0.000 0.464 91 L N 1.564 122.907 121.223 0.200 0.000 2.406 91 L HA 0.502 4.895 4.340 0.089 0.000 0.272 91 L C -2.516 174.249 176.870 -0.174 0.000 0.980 91 L CA -2.529 52.394 54.840 0.138 0.000 0.831 91 L CB 2.544 44.675 42.059 0.120 0.000 1.253 91 L HN 0.390 nan 8.230 nan 0.000 0.406 92 P HA 0.009 nan 4.420 nan 0.000 0.268 92 P C 0.458 177.357 177.300 -0.668 0.000 1.205 92 P CA -0.069 62.302 63.100 -1.215 0.000 0.771 92 P CB 0.851 31.597 31.700 -1.591 0.000 0.858 93 E N 3.467 123.333 120.200 -0.557 0.000 2.160 93 E HA -0.268 4.135 4.350 0.089 0.000 0.195 93 E C 1.538 178.008 176.600 -0.216 0.000 0.991 93 E CA 1.205 57.437 56.400 -0.279 0.000 0.810 93 E CB -0.055 29.516 29.700 -0.216 0.000 0.742 93 E HN 0.315 nan 8.360 nan 0.000 0.466 94 K N 0.050 120.266 120.400 -0.307 0.000 2.442 94 K HA -0.111 4.262 4.320 0.089 0.000 0.198 94 K C -0.076 176.519 176.600 -0.008 0.000 1.042 94 K CA 0.602 56.780 56.287 -0.182 0.000 0.958 94 K CB -0.122 32.228 32.500 -0.249 0.000 0.766 94 K HN 0.301 nan 8.250 nan 0.000 0.474 95 H N 1.252 120.228 119.070 -0.157 0.000 3.014 95 H HA 0.130 4.738 4.556 0.087 0.000 0.266 95 H C 0.486 175.850 175.328 0.059 0.000 1.455 95 H CA -0.999 55.028 56.048 -0.036 0.000 1.402 95 H CB 0.691 30.410 29.762 -0.072 0.000 1.626 95 H HN 0.100 nan 8.280 nan 0.000 0.520 96 R N 2.168 122.828 120.500 0.266 0.000 2.115 96 R HA -0.059 4.335 4.340 0.089 0.000 0.226 96 R C 1.750 178.088 176.300 0.063 0.000 1.100 96 R CA 0.514 56.704 56.100 0.150 0.000 0.980 96 R CB -0.294 30.112 30.300 0.177 0.000 0.875 96 R HN 0.587 nan 8.270 nan 0.000 0.445 97 I N 0.317 120.930 120.570 0.071 0.000 2.163 97 I HA -0.212 4.011 4.170 0.089 0.000 0.240 97 I C 2.478 178.669 176.117 0.124 0.000 1.081 97 I CA 1.071 62.375 61.300 0.007 0.000 1.353 97 I CB -0.396 37.597 38.000 -0.012 0.000 1.054 97 I HN -0.062 nan 8.210 nan 0.000 0.407 98 V N 1.235 121.249 119.914 0.166 0.000 2.407 98 V HA -0.279 3.894 4.120 0.089 0.000 0.248 98 V C 2.591 178.782 176.094 0.162 0.000 1.055 98 V CA 1.912 64.332 62.300 0.200 0.000 1.049 98 V CB -0.484 31.447 31.823 0.179 0.000 0.662 98 V HN 0.345 nan 8.190 nan 0.000 0.455 99 R N -0.282 120.282 120.500 0.107 0.000 2.115 99 R HA -0.167 4.226 4.340 0.089 0.000 0.230 99 R C 2.257 178.557 176.300 -0.000 0.000 1.111 99 R CA 1.584 57.720 56.100 0.059 0.000 0.976 99 R CB -0.287 30.038 30.300 0.041 0.000 0.870 99 R HN 0.641 nan 8.270 nan 0.000 0.445 100 E N 0.211 120.375 120.200 -0.061 0.000 2.077 100 E HA -0.195 4.208 4.350 0.089 0.000 0.193 100 E C 1.385 177.808 176.600 -0.295 0.000 0.989 100 E CA 1.586 57.865 56.400 -0.201 0.000 0.800 100 E CB -0.288 29.229 29.700 -0.305 0.000 0.746 100 E HN 0.408 nan 8.360 nan 0.000 0.452 101 Y N 0.061 120.281 120.300 -0.133 0.000 2.242 101 Y HA -0.053 4.551 4.550 0.090 0.000 0.291 101 Y C 2.254 178.073 175.900 -0.136 0.000 1.137 101 Y CA 1.223 59.178 58.100 -0.242 0.000 1.181 101 Y CB -0.097 38.325 38.460 -0.063 0.000 0.989 101 Y HN 0.056 nan 8.280 nan 0.000 0.527 102 I N -0.180 120.481 120.570 0.153 0.000 2.208 102 I HA -0.350 3.874 4.170 0.089 0.000 0.245 102 I C 2.715 178.877 176.117 0.076 0.000 1.097 102 I CA 1.478 62.874 61.300 0.159 0.000 1.363 102 I CB -0.324 37.747 38.000 0.118 0.000 1.051 102 I HN 0.171 nan 8.210 nan 0.000 0.413 103 R N 1.463 121.956 120.500 -0.012 0.000 2.073 103 R HA -0.198 4.196 4.340 0.089 0.000 0.229 103 R C 2.336 178.577 176.300 -0.098 0.000 1.120 103 R CA 1.519 57.594 56.100 -0.043 0.000 0.967 103 R CB -0.196 30.065 30.300 -0.066 0.000 0.862 103 R HN 0.215 nan 8.270 nan 0.000 0.436 104 K N -0.191 120.063 120.400 -0.244 0.000 2.103 104 K HA -0.146 4.227 4.320 0.089 0.000 0.207 104 K C 0.910 177.325 176.600 -0.307 0.000 1.048 104 K CA 1.434 57.497 56.287 -0.373 0.000 0.930 104 K CB -0.066 32.029 32.500 -0.674 0.000 0.716 104 K HN 0.155 nan 8.250 nan 0.000 0.444 105 F N 1.709 121.678 119.950 0.032 0.000 2.664 105 F HA 0.116 4.696 4.527 0.089 0.000 0.301 105 F C -0.155 175.660 175.800 0.025 0.000 1.126 105 F CA -0.287 57.733 58.000 0.034 0.000 1.373 105 F CB -0.014 39.004 39.000 0.030 0.000 1.042 105 F HN 0.049 nan 8.300 nan 0.000 0.535 106 D N 1.101 121.578 120.400 0.129 0.000 2.708 106 D HA -0.213 4.481 4.640 0.089 0.000 0.236 106 D C -0.113 176.245 176.300 0.097 0.000 1.146 106 D CA 0.651 54.704 54.000 0.089 0.000 0.662 106 D CB -1.250 39.598 40.800 0.080 0.000 1.059 106 D HN 0.261 nan 8.370 nan 0.000 0.428 107 L N -0.271 121.019 121.223 0.112 0.000 2.375 107 L HA 0.477 4.871 4.340 0.089 0.000 0.268 107 L C 1.131 178.043 176.870 0.071 0.000 1.058 107 L CA -0.803 54.093 54.840 0.094 0.000 0.803 107 L CB 0.947 43.075 42.059 0.115 0.000 1.212 107 L HN -0.228 nan 8.230 nan 0.000 0.451 108 R N 1.978 122.516 120.500 0.062 0.000 2.668 108 R HA 0.696 5.089 4.340 0.089 0.000 0.279 108 R C -0.813 175.528 176.300 0.067 0.000 0.976 108 R CA -0.792 55.343 56.100 0.060 0.000 0.978 108 R CB 1.319 31.653 30.300 0.057 0.000 1.133 108 R HN 0.478 nan 8.270 nan 0.000 0.484 109 L N 1.190 122.455 121.223 0.069 0.000 2.334 109 L HA 0.483 4.876 4.340 0.089 0.000 0.273 109 L C -0.222 176.705 176.870 0.095 0.000 1.013 109 L CA -0.956 53.934 54.840 0.085 0.000 0.816 109 L CB 1.845 43.950 42.059 0.076 0.000 1.278 109 L HN 0.545 nan 8.230 nan 0.000 0.431 110 N N 0.678 119.454 118.700 0.126 0.000 2.310 110 N HA 0.143 4.936 4.740 0.089 0.000 0.292 110 N C -0.941 174.674 175.510 0.175 0.000 1.049 110 N CA -0.636 52.496 53.050 0.137 0.000 0.849 110 N CB 1.924 40.502 38.487 0.153 0.000 1.532 110 N HN 0.573 nan 8.380 nan 0.000 0.479 111 E N 2.858 123.147 120.200 0.148 0.000 2.465 111 E HA -0.004 4.400 4.350 0.089 0.000 0.260 111 E C -1.151 175.586 176.600 0.228 0.000 0.980 111 E CA 0.112 56.617 56.400 0.175 0.000 0.927 111 E CB 0.329 30.101 29.700 0.119 0.000 0.934 111 E HN 0.465 nan 8.360 nan 0.000 0.459 112 F N 4.527 124.565 119.950 0.148 0.000 2.361 112 F HA 0.237 4.818 4.527 0.090 0.000 0.364 112 F C -0.132 175.738 175.800 0.116 0.000 1.117 112 F CA -0.630 57.458 58.000 0.146 0.000 1.071 112 F CB 1.265 40.364 39.000 0.166 0.000 1.188 112 F HN 0.355 nan 8.300 nan 0.000 0.464 113 S N 4.770 120.377 115.700 -0.154 0.000 2.510 113 S HA 0.078 4.601 4.470 0.089 0.000 0.279 113 S C 0.938 175.527 174.600 -0.018 0.000 1.284 113 S CA -0.520 57.647 58.200 -0.055 0.000 1.059 113 S CB 0.818 63.961 63.200 -0.095 0.000 0.901 113 S HN 0.820 nan 8.310 nan 0.000 0.491 114 Q N 2.416 122.257 119.800 0.069 0.000 2.331 114 Q HA 0.097 4.490 4.340 0.089 0.000 0.203 114 Q C 0.286 176.302 176.000 0.026 0.000 0.944 114 Q CA 0.868 56.702 55.803 0.052 0.000 0.892 114 Q CB 0.064 28.774 28.738 -0.047 0.000 0.983 114 Q HN 0.963 nan 8.270 nan 0.000 0.482 115 E N -1.009 119.189 120.200 -0.002 0.000 2.407 115 E HA 0.483 4.886 4.350 0.089 0.000 0.279 115 E C -1.443 175.131 176.600 -0.045 0.000 1.012 115 E CA -0.823 55.560 56.400 -0.029 0.000 0.800 115 E CB 1.061 30.756 29.700 -0.009 0.000 1.276 115 E HN -0.046 nan 8.360 nan 0.000 0.452 116 N N 0.528 119.183 118.700 -0.075 0.000 2.500 116 N HA 0.180 4.973 4.740 0.089 0.000 0.291 116 N C -0.610 174.824 175.510 -0.126 0.000 1.092 116 N CA -0.480 52.514 53.050 -0.093 0.000 0.890 116 N CB 1.329 39.746 38.487 -0.118 0.000 1.466 116 N HN 0.518 nan 8.380 nan 0.000 0.507 117 D N 1.938 122.279 120.400 -0.099 0.000 2.265 117 D HA -0.128 4.565 4.640 0.089 0.000 0.208 117 D C 0.474 176.651 176.300 -0.204 0.000 0.977 117 D CA 1.366 55.300 54.000 -0.109 0.000 0.871 117 D CB 0.059 40.817 40.800 -0.070 0.000 0.925 117 D HN 0.617 nan 8.370 nan 0.000 0.485 118 N N -0.052 118.500 118.700 -0.247 0.000 2.467 118 N HA 0.111 4.904 4.740 0.089 0.000 0.184 118 N C 0.644 175.781 175.510 -0.622 0.000 1.106 118 N CA 0.063 52.884 53.050 -0.382 0.000 0.892 118 N CB 0.382 38.706 38.487 -0.272 0.000 0.969 118 N HN 0.061 nan 8.380 nan 0.000 0.454 119 A N 0.250 122.774 122.820 -0.492 0.000 2.262 119 A HA 0.438 4.812 4.320 0.089 0.000 0.273 119 A C -0.722 176.492 177.584 -0.616 0.000 1.202 119 A CA -0.088 51.648 52.037 -0.502 0.000 0.811 119 A CB 0.213 19.074 19.000 -0.232 0.000 1.159 119 A HN 0.272 nan 8.150 nan 0.000 0.505 120 W N -2.852 118.371 121.300 -0.129 0.000 2.799 120 W HA 0.614 5.326 4.660 0.087 0.000 0.349 120 W C -1.280 175.153 176.519 -0.143 0.000 1.100 120 W CA -0.194 57.098 57.345 -0.089 0.000 1.174 120 W CB 1.178 30.585 29.460 -0.088 0.000 1.427 120 W HN 0.527 nan 8.180 nan 0.000 0.547 121 Y N 1.511 122.020 120.300 0.348 0.000 2.341 121 Y HA 0.452 5.055 4.550 0.088 0.000 0.338 121 Y C -0.858 175.195 175.900 0.255 0.000 0.965 121 Y CA -0.973 57.257 58.100 0.216 0.000 1.108 121 Y CB 1.406 39.953 38.460 0.145 0.000 1.180 121 Y HN 0.232 nan 8.280 nan 0.000 0.458 122 F N 6.105 126.163 119.950 0.180 0.000 2.676 122 F HA 0.555 5.134 4.527 0.087 0.000 0.371 122 F C -1.717 174.109 175.800 0.043 0.000 1.141 122 F CA -0.845 57.195 58.000 0.066 0.000 1.133 122 F CB 0.237 39.225 39.000 -0.019 0.000 1.376 122 F HN 0.225 nan 8.300 nan 0.000 0.491 123 I N 5.191 125.627 120.570 -0.223 0.000 2.465 123 I HA 0.262 4.485 4.170 0.089 0.000 0.291 123 I C 0.213 176.128 176.117 -0.338 0.000 1.014 123 I CA -0.930 60.258 61.300 -0.187 0.000 1.093 123 I CB 1.891 39.869 38.000 -0.037 0.000 1.267 123 I HN 0.488 nan 8.210 nan 0.000 0.431 124 K N 4.438 124.663 120.400 -0.293 0.000 3.071 124 K HA -0.265 4.109 4.320 0.089 0.000 0.262 124 K C 0.113 176.502 176.600 -0.351 0.000 0.977 124 K CA 0.922 57.044 56.287 -0.277 0.000 0.721 124 K CB -1.229 31.111 32.500 -0.267 0.000 1.293 124 K HN 0.844 nan 8.250 nan 0.000 0.475 125 N N -1.342 117.017 118.700 -0.568 0.000 2.753 125 N HA -0.212 4.581 4.740 0.089 0.000 0.251 125 N C -0.522 174.626 175.510 -0.602 0.000 1.097 125 N CA 1.196 53.848 53.050 -0.663 0.000 0.786 125 N CB -0.708 37.633 38.487 -0.243 0.000 1.137 125 N HN 0.402 nan 8.380 nan 0.000 0.566 126 I N 0.711 120.926 120.570 -0.592 0.000 2.336 126 I HA 0.249 4.472 4.170 0.089 0.000 0.292 126 I C 0.492 176.452 176.117 -0.261 0.000 0.991 126 I CA -0.546 60.566 61.300 -0.315 0.000 1.227 126 I CB 1.553 39.429 38.000 -0.206 0.000 1.366 126 I HN 0.072 nan 8.210 nan 0.000 0.466 127 R N 6.718 127.195 120.500 -0.038 0.000 2.310 127 R HA 0.479 4.873 4.340 0.089 0.000 0.324 127 R C -1.240 175.212 176.300 0.253 0.000 0.955 127 R CA -0.609 55.600 56.100 0.181 0.000 0.830 127 R CB 0.783 31.206 30.300 0.205 0.000 1.154 127 R HN 0.469 nan 8.270 nan 0.000 0.458 128 K N 3.108 123.742 120.400 0.390 0.000 2.508 128 K HA 0.336 4.709 4.320 0.089 0.000 0.260 128 K C -0.886 175.999 176.600 0.474 0.000 0.949 128 K CA -1.060 55.459 56.287 0.388 0.000 0.834 128 K CB 1.888 34.516 32.500 0.213 0.000 1.365 128 K HN 0.404 nan 8.250 nan 0.000 0.437 129 K N 1.196 121.736 120.400 0.233 0.000 2.355 129 K HA 0.089 4.462 4.320 0.089 0.000 0.270 129 K C 1.313 177.964 176.600 0.085 0.000 1.003 129 K CA -0.026 56.200 56.287 -0.102 0.000 0.957 129 K CB 0.880 33.240 32.500 -0.233 0.000 0.939 129 K HN 0.268 nan 8.250 nan 0.000 0.482 130 V N 2.458 122.371 119.914 -0.001 0.000 2.392 130 V HA -0.240 3.933 4.120 0.089 0.000 0.249 130 V C 2.244 178.417 176.094 0.132 0.000 1.059 130 V CA 2.461 64.853 62.300 0.153 0.000 1.051 130 V CB -0.703 31.077 31.823 -0.072 0.000 0.658 130 V HN 1.025 nan 8.190 nan 0.000 0.455 131 G N -0.558 108.247 108.800 0.007 0.000 2.418 131 G HA2 -0.231 3.782 3.960 0.089 0.000 0.217 131 G HA3 -0.231 3.782 3.960 0.089 0.000 0.217 131 G C 1.435 176.352 174.900 0.028 0.000 1.158 131 G CA 0.894 45.997 45.100 0.005 0.000 0.771 131 G HN 0.590 nan 8.290 nan 0.000 0.545 132 E N -0.025 120.195 120.200 0.034 0.000 2.051 132 E HA -0.089 4.314 4.350 0.089 0.000 0.192 132 E C 2.715 179.338 176.600 0.038 0.000 0.991 132 E CA 1.060 57.483 56.400 0.039 0.000 0.799 132 E CB -0.203 29.529 29.700 0.054 0.000 0.748 132 E HN 0.294 nan 8.360 nan 0.000 0.449 133 V N 1.704 121.652 119.914 0.056 0.000 2.407 133 V HA -0.255 3.918 4.120 0.089 0.000 0.248 133 V C 2.094 178.188 176.094 -0.001 0.000 1.055 133 V CA 1.691 63.979 62.300 -0.020 0.000 1.049 133 V CB -0.415 31.295 31.823 -0.189 0.000 0.662 133 V HN 0.194 nan 8.190 nan 0.000 0.455 134 K N 0.032 120.464 120.400 0.053 0.000 2.097 134 K HA -0.173 4.200 4.320 0.089 0.000 0.206 134 K C 2.218 178.832 176.600 0.023 0.000 1.049 134 K CA 1.404 57.719 56.287 0.045 0.000 0.933 134 K CB -0.165 32.369 32.500 0.056 0.000 0.717 134 K HN 0.444 nan 8.250 nan 0.000 0.442 135 K N 0.028 120.440 120.400 0.019 0.000 2.167 135 K HA -0.069 4.304 4.320 0.089 0.000 0.203 135 K C 0.291 176.896 176.600 0.009 0.000 1.052 135 K CA 0.828 57.123 56.287 0.013 0.000 0.956 135 K CB 0.201 32.709 32.500 0.013 0.000 0.735 135 K HN -0.004 nan 8.250 nan 0.000 0.451 136 D N -0.299 120.104 120.400 0.005 0.000 2.405 136 D HA 0.174 4.868 4.640 0.089 0.000 0.264 136 D C -2.345 173.949 176.300 -0.011 0.000 1.240 136 D CA -2.322 51.679 54.000 0.001 0.000 0.893 136 D CB 1.408 42.210 40.800 0.004 0.000 1.198 136 D HN -0.240 nan 8.370 nan 0.000 0.514 137 P HA -0.038 nan 4.420 nan 0.000 0.218 137 P C 1.424 178.725 177.300 0.001 0.000 1.146 137 P CA 0.987 64.073 63.100 -0.025 0.000 0.813 137 P CB 0.315 32.006 31.700 -0.015 0.000 0.778 138 G N -0.807 107.999 108.800 0.010 0.000 2.535 138 G HA2 -0.207 3.806 3.960 0.089 0.000 0.218 138 G HA3 -0.207 3.806 3.960 0.089 0.000 0.218 138 G C 1.284 176.185 174.900 0.003 0.000 1.122 138 G CA 0.150 45.262 45.100 0.019 0.000 0.769 138 G HN 0.168 nan 8.290 nan 0.000 0.549 139 L N 0.292 121.508 121.223 -0.011 0.000 2.127 139 L HA 0.061 4.454 4.340 0.089 0.000 0.211 139 L C 2.551 179.393 176.870 -0.047 0.000 1.089 139 L CA 1.131 55.957 54.840 -0.023 0.000 0.757 139 L CB -0.345 41.703 42.059 -0.018 0.000 0.899 139 L HN 0.231 nan 8.230 nan 0.000 0.434 140 L N -0.678 120.519 121.223 -0.043 0.000 2.599 140 L HA -0.009 4.384 4.340 0.089 0.000 0.230 140 L C 0.688 177.433 176.870 -0.208 0.000 1.141 140 L CA -0.016 54.768 54.840 -0.093 0.000 0.877 140 L CB -0.381 41.697 42.059 0.031 0.000 1.009 140 L HN 0.245 nan 8.230 nan 0.000 0.447 141 K N -0.354 119.984 120.400 -0.103 0.000 3.071 141 K HA -0.234 4.139 4.320 0.089 0.000 0.262 141 K C -0.789 175.718 176.600 -0.154 0.000 0.977 141 K CA 0.643 56.860 56.287 -0.116 0.000 0.721 141 K CB -2.028 30.387 32.500 -0.143 0.000 1.293 141 K HN 0.223 nan 8.250 nan 0.000 0.475 142 Y N 0.660 120.937 120.300 -0.038 0.000 2.335 142 Y HA 0.157 4.759 4.550 0.088 0.000 0.331 142 Y C -1.627 174.263 175.900 -0.016 0.000 1.094 142 Y CA -2.335 55.751 58.100 -0.024 0.000 1.253 142 Y CB 0.526 38.976 38.460 -0.017 0.000 1.203 142 Y HN -0.006 nan 8.280 nan 0.000 0.508 143 P HA 0.034 nan 4.420 nan 0.000 0.266 143 P C -0.835 176.510 177.300 0.074 0.000 1.419 143 P CA 0.008 63.147 63.100 0.066 0.000 1.112 143 P CB -0.198 31.526 31.700 0.040 0.000 1.438 144 V N 0.546 120.499 119.914 0.065 0.000 3.093 144 V HA 0.526 4.700 4.120 0.089 0.000 0.320 144 V C 0.287 176.397 176.094 0.026 0.000 1.093 144 V CA -1.214 61.113 62.300 0.046 0.000 1.016 144 V CB 1.707 33.556 31.823 0.044 0.000 1.096 144 V HN 0.117 nan 8.190 nan 0.000 0.452 145 K N 1.772 122.182 120.400 0.016 0.000 2.168 145 K HA 0.321 4.694 4.320 0.089 0.000 0.258 145 K C -1.867 174.738 176.600 0.009 0.000 1.010 145 K CA -1.208 55.084 56.287 0.009 0.000 0.929 145 K CB 0.676 33.177 32.500 0.002 0.000 0.998 145 K HN 0.440 nan 8.250 nan 0.000 0.479 146 P HA -0.230 nan 4.420 nan 0.000 0.216 146 P C 1.127 178.430 177.300 0.006 0.000 1.150 146 P CA 1.495 64.599 63.100 0.006 0.000 0.843 146 P CB 0.149 31.851 31.700 0.004 0.000 0.787 147 S N -1.069 114.633 115.700 0.004 0.000 2.481 147 S HA -0.091 4.432 4.470 0.089 0.000 0.231 147 S C 1.620 176.224 174.600 0.006 0.000 0.996 147 S CA 0.868 59.071 58.200 0.004 0.000 0.942 147 S CB -0.874 62.327 63.200 0.000 0.000 0.768 147 S HN 0.276 nan 8.310 nan 0.000 0.520 148 E N 1.319 121.523 120.200 0.007 0.000 2.415 148 E HA 0.371 4.774 4.350 0.089 0.000 0.197 148 E C 0.791 177.399 176.600 0.013 0.000 1.007 148 E CA 0.145 56.551 56.400 0.010 0.000 0.890 148 E CB 0.084 29.790 29.700 0.009 0.000 0.891 148 E HN 0.641 nan 8.360 nan 0.000 0.496 149 A N 0.872 123.700 122.820 0.013 0.000 2.561 149 A HA 0.310 4.684 4.320 0.089 0.000 0.234 149 A C 1.396 178.987 177.584 0.013 0.000 1.055 149 A CA 0.891 52.937 52.037 0.015 0.000 0.756 149 A CB -0.382 18.625 19.000 0.013 0.000 0.986 149 A HN 0.375 nan 8.150 nan 0.000 0.505 150 G N 1.275 110.083 108.800 0.013 0.000 2.184 150 G HA2 -0.247 3.767 3.960 0.089 0.000 0.264 150 G HA3 -0.247 3.767 3.960 0.089 0.000 0.264 150 G C 0.202 175.108 174.900 0.010 0.000 0.975 150 G CA 0.936 46.042 45.100 0.011 0.000 0.642 150 G HN 0.888 nan 8.290 nan 0.000 0.536 151 K N 1.038 121.444 120.400 0.010 0.000 2.138 151 K HA 0.588 4.961 4.320 0.089 0.000 0.263 151 K C 0.828 177.430 176.600 0.004 0.000 0.965 151 K CA 0.045 56.339 56.287 0.011 0.000 0.868 151 K CB 1.614 34.123 32.500 0.016 0.000 1.083 151 K HN 0.370 nan 8.250 nan 0.000 0.443 152 S N 0.933 116.637 115.700 0.007 0.000 2.608 152 S HA 0.187 4.710 4.470 0.089 0.000 0.261 152 S C 1.296 175.897 174.600 0.001 0.000 1.314 152 S CA -0.156 58.044 58.200 -0.001 0.000 0.992 152 S CB 1.342 64.549 63.200 0.013 0.000 0.935 152 S HN 0.683 nan 8.310 nan 0.000 0.564 153 A N 1.682 124.493 122.820 -0.015 0.000 1.908 153 A HA 0.103 4.476 4.320 0.089 0.000 0.218 153 A C 2.236 179.856 177.584 0.060 0.000 1.181 153 A CA 1.816 53.849 52.037 -0.005 0.000 0.627 153 A CB -1.901 17.082 19.000 -0.029 0.000 0.818 153 A HN 1.185 nan 8.150 nan 0.000 0.445 154 G N -1.166 107.662 108.800 0.046 0.000 2.440 154 G HA2 -0.253 3.760 3.960 0.089 0.000 0.218 154 G HA3 -0.253 3.760 3.960 0.089 0.000 0.218 154 G C 1.639 176.599 174.900 0.101 0.000 1.154 154 G CA 1.058 46.191 45.100 0.056 0.000 0.767 154 G HN 0.622 nan 8.290 nan 0.000 0.552 155 Q N -0.439 119.403 119.800 0.070 0.000 2.050 155 Q HA 0.031 4.425 4.340 0.089 0.000 0.202 155 Q C 2.732 178.787 176.000 0.093 0.000 0.980 155 Q CA 0.938 56.783 55.803 0.070 0.000 0.840 155 Q CB -0.243 28.521 28.738 0.043 0.000 0.898 155 Q HN 0.463 nan 8.270 nan 0.000 0.424 156 L N -0.629 120.644 121.223 0.085 0.000 2.042 156 L HA -0.248 4.145 4.340 0.089 0.000 0.210 156 L C 2.341 179.285 176.870 0.124 0.000 1.076 156 L CA 1.460 56.348 54.840 0.079 0.000 0.749 156 L CB -0.578 41.514 42.059 0.056 0.000 0.893 156 L HN 0.318 nan 8.230 nan 0.000 0.432 157 Y N 0.761 121.097 120.300 0.061 0.000 2.133 157 Y HA -0.300 4.303 4.550 0.089 0.000 0.287 157 Y C 2.747 178.719 175.900 0.119 0.000 1.134 157 Y CA 2.055 60.218 58.100 0.105 0.000 1.133 157 Y CB -0.075 38.447 38.460 0.103 0.000 0.987 157 Y HN 0.168 nan 8.280 nan 0.000 0.502 158 E N 0.152 120.550 120.200 0.330 0.000 2.058 158 E HA -0.282 4.121 4.350 0.089 0.000 0.194 158 E C 1.976 178.646 176.600 0.116 0.000 0.997 158 E CA 1.818 58.365 56.400 0.245 0.000 0.801 158 E CB -0.176 29.648 29.700 0.207 0.000 0.746 158 E HN 0.650 nan 8.360 nan 0.000 0.450 159 E N -0.067 120.185 120.200 0.085 0.000 2.153 159 E HA -0.155 4.248 4.350 0.089 0.000 0.194 159 E C 2.127 178.740 176.600 0.022 0.000 0.988 159 E CA 1.160 57.590 56.400 0.049 0.000 0.811 159 E CB -0.034 29.689 29.700 0.039 0.000 0.746 159 E HN 0.303 nan 8.360 nan 0.000 0.466 160 S N 0.425 116.123 115.700 -0.003 0.000 2.474 160 S HA -0.092 4.432 4.470 0.089 0.000 0.235 160 S C 1.719 176.360 174.600 0.069 0.000 0.997 160 S CA 0.459 58.648 58.200 -0.019 0.000 0.949 160 S CB -0.050 63.112 63.200 -0.064 0.000 0.766 160 S HN 0.076 nan 8.310 nan 0.000 0.517 161 L N 2.224 123.471 121.223 0.039 0.000 2.551 161 L HA 0.277 4.670 4.340 0.089 0.000 0.228 161 L C 2.448 179.351 176.870 0.055 0.000 1.153 161 L CA 0.555 55.426 54.840 0.052 0.000 0.851 161 L CB -1.526 40.542 42.059 0.015 0.000 0.959 161 L HN 0.463 nan 8.230 nan 0.000 0.451 162 G N -0.140 108.690 108.800 0.049 0.000 2.574 162 G HA2 -0.424 3.590 3.960 0.089 0.000 0.220 162 G HA3 -0.424 3.590 3.960 0.089 0.000 0.220 162 G C 1.772 176.697 174.900 0.041 0.000 1.173 162 G CA 1.225 46.346 45.100 0.035 0.000 0.772 162 G HN 0.325 nan 8.290 nan 0.000 0.585 163 K N 0.277 120.712 120.400 0.059 0.000 2.032 163 K HA -0.054 4.320 4.320 0.089 0.000 0.209 163 K C 2.546 179.199 176.600 0.090 0.000 1.048 163 K CA 1.625 57.960 56.287 0.080 0.000 0.927 163 K CB -0.745 31.800 32.500 0.075 0.000 0.712 163 K HN 0.217 nan 8.250 nan 0.000 0.441 164 V N -0.024 119.890 119.914 0.001 0.000 2.343 164 V HA -0.207 3.967 4.120 0.089 0.000 0.247 164 V C 2.312 178.394 176.094 -0.020 0.000 1.051 164 V CA 1.705 63.915 62.300 -0.149 0.000 1.036 164 V CB -0.389 31.182 31.823 -0.420 0.000 0.654 164 V HN 0.150 nan 8.190 nan 0.000 0.451 165 V N 0.104 120.009 119.914 -0.015 0.000 2.343 165 V HA -0.286 3.887 4.120 0.089 0.000 0.247 165 V C 2.522 178.628 176.094 0.020 0.000 1.051 165 V CA 2.324 64.622 62.300 -0.004 0.000 1.036 165 V CB -0.598 31.226 31.823 0.002 0.000 0.654 165 V HN 0.676 nan 8.190 nan 0.000 0.451 166 E N -0.060 120.162 120.200 0.037 0.000 2.077 166 E HA -0.240 4.164 4.350 0.089 0.000 0.193 166 E C 2.228 178.867 176.600 0.065 0.000 0.989 166 E CA 1.254 57.680 56.400 0.044 0.000 0.800 166 E CB -0.020 29.709 29.700 0.048 0.000 0.746 166 E HN 0.577 nan 8.360 nan 0.000 0.452 167 E N 0.741 121.011 120.200 0.116 0.000 2.077 167 E HA -0.192 4.212 4.350 0.089 0.000 0.193 167 E C 2.228 178.909 176.600 0.135 0.000 0.989 167 E CA 0.612 57.116 56.400 0.173 0.000 0.800 167 E CB -0.357 29.544 29.700 0.335 0.000 0.746 167 E HN 0.254 nan 8.360 nan 0.000 0.452 168 L N 1.831 123.114 121.223 0.100 0.000 1.989 168 L HA -0.188 4.205 4.340 0.089 0.000 0.211 168 L C 1.990 178.868 176.870 0.015 0.000 1.071 168 L CA 1.950 56.821 54.840 0.051 0.000 0.749 168 L CB -0.362 41.695 42.059 -0.004 0.000 0.890 168 L HN -0.074 nan 8.230 nan 0.000 0.431 169 K N -0.866 119.537 120.400 0.006 0.000 2.152 169 K HA -0.199 4.175 4.320 0.089 0.000 0.206 169 K C 2.314 178.906 176.600 -0.014 0.000 1.048 169 K CA 1.550 57.832 56.287 -0.008 0.000 0.933 169 K CB -0.220 32.277 32.500 -0.005 0.000 0.721 169 K HN 0.297 nan 8.250 nan 0.000 0.447 170 R N 0.403 120.898 120.500 -0.008 0.000 2.153 170 R HA -0.069 4.325 4.340 0.089 0.000 0.218 170 R C 1.629 177.881 176.300 -0.081 0.000 1.072 170 R CA 1.584 57.664 56.100 -0.033 0.000 0.990 170 R CB 0.235 30.525 30.300 -0.018 0.000 0.889 170 R HN 0.383 nan 8.270 nan 0.000 0.452 171 T N -2.801 111.710 114.554 -0.073 0.000 1.832 171 T HA 0.276 4.679 4.350 0.089 0.000 0.171 171 T C -0.558 174.114 174.700 -0.047 0.000 0.718 171 T CA -0.334 61.688 62.100 -0.130 0.000 0.980 171 T CB 0.219 68.910 68.868 -0.296 0.000 3.173 171 T HN 0.276 nan 8.240 nan 0.000 0.399 172 N N -1.714 116.996 118.700 0.018 0.000 3.116 172 N HA 0.393 5.186 4.740 0.089 0.000 0.244 172 N C 0.366 175.903 175.510 0.045 0.000 1.485 172 N CA -0.412 52.650 53.050 0.019 0.000 0.884 172 N CB 0.512 39.005 38.487 0.010 0.000 1.415 172 N HN 0.463 nan 8.380 nan 0.000 0.524 173 c N -0.205 118.382 118.600 -0.021 0.000 2.436 173 c HA -0.138 4.486 4.570 0.089 0.000 0.277 173 c C 2.872 176.940 174.090 -0.037 0.000 1.241 173 c CA 1.836 58.120 56.329 -0.076 0.000 1.721 173 c CB -1.537 40.885 42.510 -0.146 0.000 2.043 173 c HN 0.894 nan 8.230 nan 0.000 0.472 174 S N -0.176 115.524 115.700 -0.000 0.000 2.383 174 S HA -0.282 4.242 4.470 0.089 0.000 0.229 174 S C 1.753 176.384 174.600 0.052 0.000 1.030 174 S CA 1.882 60.093 58.200 0.018 0.000 1.002 174 S CB -0.975 62.248 63.200 0.038 0.000 0.829 174 S HN 0.702 nan 8.310 nan 0.000 0.467 175 Y N 3.375 123.663 120.300 -0.020 0.000 2.163 175 Y HA -0.019 4.585 4.550 0.091 0.000 0.288 175 Y C 2.135 178.034 175.900 -0.002 0.000 1.136 175 Y CA 1.655 59.749 58.100 -0.009 0.000 1.147 175 Y CB -0.416 38.041 38.460 -0.005 0.000 0.987 175 Y HN 0.442 nan 8.280 nan 0.000 0.509 176 I N -2.215 118.408 120.570 0.088 0.000 2.439 176 I HA -0.163 4.060 4.170 0.089 0.000 0.251 176 I C 1.940 178.092 176.117 0.059 0.000 1.139 176 I CA 1.295 62.657 61.300 0.104 0.000 1.438 176 I CB -0.695 37.446 38.000 0.235 0.000 1.085 176 I HN 0.168 nan 8.210 nan 0.000 0.427 177 L N 1.109 122.317 121.223 -0.026 0.000 2.046 177 L HA -0.167 4.227 4.340 0.089 0.000 0.208 177 L C 2.324 179.159 176.870 -0.058 0.000 1.077 177 L CA 1.680 56.485 54.840 -0.057 0.000 0.747 177 L CB -0.816 41.178 42.059 -0.108 0.000 0.896 177 L HN 0.328 nan 8.230 nan 0.000 0.432 178 N N -0.039 118.601 118.700 -0.101 0.000 2.171 178 N HA -0.179 4.615 4.740 0.089 0.000 0.184 178 N C 1.766 177.147 175.510 -0.214 0.000 1.021 178 N CA 1.015 53.992 53.050 -0.121 0.000 0.854 178 N CB 0.009 38.422 38.487 -0.124 0.000 0.994 178 N HN 0.170 nan 8.380 nan 0.000 0.426 179 K N -0.468 119.708 120.400 -0.374 0.000 2.026 179 K HA -0.129 4.244 4.320 0.089 0.000 0.208 179 K C 1.069 177.443 176.600 -0.377 0.000 1.048 179 K CA 1.287 57.277 56.287 -0.494 0.000 0.929 179 K CB -0.214 31.803 32.500 -0.806 0.000 0.713 179 K HN 0.289 nan 8.250 nan 0.000 0.439 180 Y N 0.388 120.709 120.300 0.035 0.000 2.578 180 Y HA -0.046 4.556 4.550 0.087 0.000 0.297 180 Y C 1.478 177.499 175.900 0.201 0.000 1.176 180 Y CA 0.577 58.780 58.100 0.171 0.000 1.315 180 Y CB 0.097 38.629 38.460 0.118 0.000 1.031 180 Y HN 0.294 nan 8.280 nan 0.000 0.524 181 D N -0.391 120.082 120.400 0.122 0.000 2.347 181 D HA -0.109 4.585 4.640 0.089 0.000 0.213 181 D C 1.934 178.170 176.300 -0.106 0.000 0.985 181 D CA 1.333 55.401 54.000 0.113 0.000 0.879 181 D CB 0.001 40.866 40.800 0.109 0.000 0.919 181 D HN 0.266 nan 8.370 nan 0.000 0.526 182 T N -2.855 111.543 114.554 -0.262 0.000 3.129 182 T HA 0.081 4.484 4.350 0.089 0.000 0.251 182 T C 0.224 174.774 174.700 -0.250 0.000 1.117 182 T CA -0.148 61.531 62.100 -0.702 0.000 1.034 182 T CB -0.395 68.061 68.868 -0.688 0.000 0.968 182 T HN -0.059 nan 8.240 nan 0.000 0.526 183 Y N 2.104 122.402 120.300 -0.003 0.000 2.487 183 Y HA 0.587 5.189 4.550 0.087 0.000 0.337 183 Y C 0.740 176.763 175.900 0.204 0.000 1.076 183 Y CA -1.275 56.901 58.100 0.127 0.000 1.115 183 Y CB 1.881 40.472 38.460 0.219 0.000 1.235 183 Y HN 0.190 nan 8.280 nan 0.000 0.468 184 S N -0.895 115.011 115.700 0.344 0.000 2.654 184 S HA 0.255 4.779 4.470 0.089 0.000 0.283 184 S C 0.728 175.519 174.600 0.318 0.000 1.180 184 S CA -0.417 57.978 58.200 0.325 0.000 1.021 184 S CB 1.437 64.798 63.200 0.267 0.000 1.018 184 S HN 0.699 nan 8.310 nan 0.000 0.532 185 T N 1.435 116.212 114.554 0.371 0.000 2.684 185 T HA -0.153 4.251 4.350 0.089 0.000 0.267 185 T C 1.701 176.467 174.700 0.110 0.000 1.036 185 T CA 1.903 64.227 62.100 0.374 0.000 1.148 185 T CB -0.467 68.757 68.868 0.595 0.000 0.863 185 T HN 0.771 nan 8.240 nan 0.000 0.436 186 K N 0.906 121.308 120.400 0.003 0.000 2.097 186 K HA -0.148 4.225 4.320 0.089 0.000 0.206 186 K C 2.381 178.878 176.600 -0.172 0.000 1.049 186 K CA 1.549 57.607 56.287 -0.383 0.000 0.933 186 K CB -0.094 32.088 32.500 -0.530 0.000 0.717 186 K HN 0.444 nan 8.250 nan 0.000 0.442 187 E N -0.506 119.686 120.200 -0.013 0.000 2.085 187 E HA -0.262 4.142 4.350 0.089 0.000 0.194 187 E C 1.906 178.532 176.600 0.044 0.000 0.994 187 E CA 1.335 57.767 56.400 0.052 0.000 0.801 187 E CB -0.259 29.532 29.700 0.153 0.000 0.743 187 E HN 0.464 nan 8.360 nan 0.000 0.453 188 Y N 1.193 121.409 120.300 -0.140 0.000 2.114 188 Y HA -0.199 4.404 4.550 0.089 0.000 0.284 188 Y C 2.010 177.669 175.900 -0.400 0.000 1.143 188 Y CA 1.786 59.625 58.100 -0.434 0.000 1.135 188 Y CB -0.314 37.438 38.460 -1.180 0.000 0.980 188 Y HN 0.017 nan 8.280 nan 0.000 0.499 189 L N -0.252 120.771 121.223 -0.332 0.000 2.043 189 L HA -0.276 4.117 4.340 0.089 0.000 0.212 189 L C 2.379 179.070 176.870 -0.299 0.000 1.075 189 L CA 1.741 56.408 54.840 -0.288 0.000 0.752 189 L CB -0.573 41.407 42.059 -0.132 0.000 0.891 189 L HN 0.346 nan 8.230 nan 0.000 0.432 190 I N -0.747 119.679 120.570 -0.240 0.000 2.296 190 I HA -0.202 4.021 4.170 0.089 0.000 0.242 190 I C 2.507 178.519 176.117 -0.176 0.000 1.087 190 I CA 1.077 62.273 61.300 -0.174 0.000 1.393 190 I CB -0.185 37.741 38.000 -0.124 0.000 1.093 190 I HN 0.136 nan 8.210 nan 0.000 0.421 191 K N 0.372 120.674 120.400 -0.164 0.000 2.057 191 K HA -0.114 4.259 4.320 0.089 0.000 0.206 191 K C 1.909 178.388 176.600 -0.201 0.000 1.050 191 K CA 1.083 57.302 56.287 -0.112 0.000 0.935 191 K CB 0.088 32.603 32.500 0.025 0.000 0.715 191 K HN 0.226 nan 8.250 nan 0.000 0.439 192 E N -0.714 119.217 120.200 -0.448 0.000 2.244 192 E HA 0.024 4.428 4.350 0.089 0.000 0.196 192 E C 2.065 178.327 176.600 -0.564 0.000 0.939 192 E CA 0.626 56.692 56.400 -0.557 0.000 0.884 192 E CB 0.010 29.180 29.700 -0.884 0.000 0.850 192 E HN 0.341 nan 8.360 nan 0.000 0.481 193 G N 1.092 109.467 108.800 -0.709 0.000 2.511 193 G HA2 -0.172 3.842 3.960 0.089 0.000 0.217 193 G HA3 -0.172 3.842 3.960 0.089 0.000 0.217 193 G C 0.027 174.793 174.900 -0.225 0.000 1.133 193 G CA 0.569 45.426 45.100 -0.404 0.000 0.792 193 G HN 0.089 nan 8.290 nan 0.000 0.539 194 D N -1.073 119.198 120.400 -0.214 0.000 3.012 194 D HA -0.138 4.555 4.640 0.089 0.000 0.222 194 D C 0.600 176.844 176.300 -0.095 0.000 1.167 194 D CA 0.408 54.330 54.000 -0.129 0.000 0.854 194 D CB -1.471 39.270 40.800 -0.098 0.000 1.107 194 D HN 0.327 nan 8.370 nan 0.000 0.421 195 L N 0.423 121.584 121.223 -0.104 0.000 2.461 195 L HA 0.159 4.553 4.340 0.089 0.000 0.272 195 L C 1.433 178.275 176.870 -0.047 0.000 1.197 195 L CA -0.044 54.758 54.840 -0.063 0.000 0.836 195 L CB 0.573 42.600 42.059 -0.054 0.000 1.105 195 L HN 0.123 nan 8.230 nan 0.000 0.477 196 S N 1.631 117.318 115.700 -0.023 0.000 2.593 196 S HA 0.194 4.717 4.470 0.089 0.000 0.269 196 S C -1.882 172.718 174.600 -0.001 0.000 1.334 196 S CA -1.106 57.088 58.200 -0.010 0.000 1.015 196 S CB 1.035 64.238 63.200 0.006 0.000 0.912 196 S HN 0.413 nan 8.310 nan 0.000 0.541 197 P HA 0.016 nan 4.420 nan 0.000 0.218 197 P C 1.663 178.998 177.300 0.058 0.000 1.148 197 P CA 1.538 64.650 63.100 0.020 0.000 0.822 197 P CB -0.411 31.302 31.700 0.022 0.000 0.784 198 G N 0.019 108.862 108.800 0.071 0.000 2.402 198 G HA2 -0.220 3.793 3.960 0.089 0.000 0.216 198 G HA3 -0.220 3.793 3.960 0.089 0.000 0.216 198 G C 1.636 176.589 174.900 0.089 0.000 1.162 198 G CA 0.844 46.023 45.100 0.132 0.000 0.777 198 G HN 0.303 nan 8.290 nan 0.000 0.539 199 A N 0.175 123.016 122.820 0.033 0.000 1.902 199 A HA 0.086 4.460 4.320 0.089 0.000 0.217 199 A C 2.580 180.166 177.584 0.003 0.000 1.181 199 A CA 1.770 53.802 52.037 -0.010 0.000 0.623 199 A CB -0.586 18.415 19.000 0.001 0.000 0.818 199 A HN 0.251 nan 8.150 nan 0.000 0.443 200 V N 0.543 120.478 119.914 0.036 0.000 2.407 200 V HA -0.223 3.951 4.120 0.089 0.000 0.248 200 V C 2.100 178.302 176.094 0.179 0.000 1.055 200 V CA 2.241 64.592 62.300 0.084 0.000 1.049 200 V CB -0.773 31.037 31.823 -0.022 0.000 0.662 200 V HN 0.473 nan 8.190 nan 0.000 0.455 201 D N -0.658 119.821 120.400 0.132 0.000 2.144 201 D HA -0.166 4.527 4.640 0.089 0.000 0.200 201 D C 2.045 178.352 176.300 0.010 0.000 0.978 201 D CA 1.278 55.388 54.000 0.183 0.000 0.833 201 D CB -0.196 40.773 40.800 0.282 0.000 0.961 201 D HN 0.350 nan 8.370 nan 0.000 0.470 202 M N 0.004 119.388 119.600 -0.360 0.000 2.099 202 M HA -0.116 4.418 4.480 0.089 0.000 0.262 202 M C 2.025 178.155 176.300 -0.284 0.000 1.067 202 M CA 1.183 55.965 55.300 -0.863 0.000 1.124 202 M CB 0.016 32.033 32.600 -0.972 0.000 1.353 202 M HN -0.059 nan 8.290 nan 0.000 0.410 203 I N -0.144 120.386 120.570 -0.067 0.000 2.179 203 I HA -0.219 4.004 4.170 0.089 0.000 0.242 203 I C 2.507 178.650 176.117 0.044 0.000 1.088 203 I CA 1.456 62.796 61.300 0.067 0.000 1.357 203 I CB -0.988 37.159 38.000 0.244 0.000 1.051 203 I HN 0.448 nan 8.210 nan 0.000 0.409 204 G N 0.429 109.277 108.800 0.081 0.000 2.421 204 G HA2 -0.245 3.768 3.960 0.089 0.000 0.216 204 G HA3 -0.245 3.768 3.960 0.089 0.000 0.216 204 G C 1.233 176.102 174.900 -0.051 0.000 1.171 204 G CA 1.018 46.029 45.100 -0.148 0.000 0.775 204 G HN 0.279 nan 8.290 nan 0.000 0.543 205 D N 0.497 120.918 120.400 0.035 0.000 2.084 205 D HA -0.048 4.646 4.640 0.089 0.000 0.196 205 D C 2.660 179.039 176.300 0.131 0.000 0.985 205 D CA 0.698 54.747 54.000 0.082 0.000 0.826 205 D CB -0.328 40.570 40.800 0.163 0.000 0.978 205 D HN 0.323 nan 8.370 nan 0.000 0.456 206 L N -0.253 121.040 121.223 0.117 0.000 2.270 206 L HA 0.092 4.486 4.340 0.089 0.000 0.210 206 L C 1.814 178.812 176.870 0.212 0.000 1.104 206 L CA 0.419 55.391 54.840 0.220 0.000 0.804 206 L CB -0.057 42.097 42.059 0.158 0.000 0.937 206 L HN -0.029 nan 8.230 nan 0.000 0.450 207 L N -0.462 120.806 121.223 0.075 0.000 2.700 207 L HA 0.155 4.548 4.340 0.089 0.000 0.234 207 L C 0.412 177.199 176.870 -0.138 0.000 1.156 207 L CA 0.016 54.831 54.840 -0.042 0.000 0.946 207 L CB -0.428 41.569 42.059 -0.103 0.000 1.216 207 L HN 0.417 nan 8.230 nan 0.000 0.493 208 N N 0.831 119.527 118.700 -0.005 0.000 2.747 208 N HA -0.189 4.604 4.740 0.089 0.000 0.249 208 N C 0.838 176.214 175.510 -0.222 0.000 1.107 208 N CA 0.244 53.240 53.050 -0.090 0.000 0.707 208 N CB -0.024 38.193 38.487 -0.450 0.000 1.054 208 N HN 0.339 nan 8.380 nan 0.000 0.555 209 E N -0.139 119.898 120.200 -0.272 0.000 2.415 209 E HA -0.041 4.363 4.350 0.089 0.000 0.197 209 E C 1.090 177.217 176.600 -0.789 0.000 1.007 209 E CA 0.256 56.385 56.400 -0.451 0.000 0.890 209 E CB 0.010 29.472 29.700 -0.396 0.000 0.891 209 E HN 0.515 nan 8.360 nan 0.000 0.496 210 D N 0.922 120.963 120.400 -0.597 0.000 2.106 210 D HA -0.145 4.549 4.640 0.089 0.000 0.191 210 D C 1.628 177.800 176.300 -0.213 0.000 0.997 210 D CA 1.734 55.467 54.000 -0.446 0.000 0.834 210 D CB 0.178 40.911 40.800 -0.112 0.000 0.956 210 D HN -0.094 nan 8.370 nan 0.000 0.448 211 S N -1.294 114.324 115.700 -0.137 0.000 2.515 211 S HA 0.072 4.595 4.470 0.089 0.000 0.231 211 S C 1.524 176.015 174.600 -0.182 0.000 0.987 211 S CA 0.768 58.937 58.200 -0.053 0.000 0.936 211 S CB 0.453 63.645 63.200 -0.013 0.000 0.766 211 S HN 0.431 nan 8.310 nan 0.000 0.528 212 G N -1.034 107.613 108.800 -0.257 0.000 3.651 212 G HA2 0.164 4.178 3.960 0.089 0.000 0.279 212 G HA3 0.164 4.178 3.960 0.089 0.000 0.279 212 G C 0.403 175.212 174.900 -0.152 0.000 1.024 212 G CA -0.256 44.667 45.100 -0.295 0.000 0.813 212 G HN 0.330 nan 8.290 nan 0.000 0.518 213 Y N 0.786 121.017 120.300 -0.115 0.000 2.497 213 Y HA -0.064 4.540 4.550 0.090 0.000 0.292 213 Y C 2.065 178.027 175.900 0.103 0.000 1.137 213 Y CA -0.083 58.042 58.100 0.042 0.000 1.285 213 Y CB -0.147 38.378 38.460 0.109 0.000 0.991 213 Y HN 0.615 nan 8.280 nan 0.000 0.556 214 Y N -1.816 118.656 120.300 0.287 0.000 2.458 214 Y HA 0.401 4.993 4.550 0.070 0.000 0.256 214 Y C 0.713 176.729 175.900 0.194 0.000 1.159 214 Y CA -1.090 57.132 58.100 0.202 0.000 1.261 214 Y CB -1.210 37.334 38.460 0.140 0.000 1.119 214 Y HN -0.167 nan 8.280 nan 0.000 0.524 215 V N -1.066 118.899 119.914 0.085 0.000 3.295 215 V HA 0.394 4.567 4.120 0.089 0.000 0.308 215 V C 0.771 177.050 176.094 0.309 0.000 1.068 215 V CA -0.852 61.569 62.300 0.201 0.000 1.062 215 V CB 1.118 33.017 31.823 0.126 0.000 1.162 215 V HN 0.283 nan 8.190 nan 0.000 0.456 216 S N 0.617 116.537 115.700 0.367 0.000 2.563 216 S HA 0.020 4.543 4.470 0.089 0.000 0.294 216 S C 0.527 175.392 174.600 0.442 0.000 1.279 216 S CA -0.075 58.383 58.200 0.429 0.000 1.069 216 S CB -0.565 62.975 63.200 0.568 0.000 0.828 216 S HN 0.877 nan 8.310 nan 0.000 0.497 217 F N 6.213 126.317 119.950 0.256 0.000 2.307 217 F HA -0.067 4.512 4.527 0.086 0.000 0.301 217 F C 1.529 177.402 175.800 0.122 0.000 1.076 217 F CA 1.005 59.114 58.000 0.182 0.000 1.383 217 F CB -0.303 38.781 39.000 0.140 0.000 1.055 217 F HN 0.655 nan 8.300 nan 0.000 0.526 218 I N 0.277 120.891 120.570 0.073 0.000 2.286 218 I HA -0.230 3.993 4.170 0.089 0.000 0.248 218 I C 2.291 178.323 176.117 -0.143 0.000 1.115 218 I CA 1.129 62.324 61.300 -0.174 0.000 1.392 218 I CB -1.287 36.484 38.000 -0.383 0.000 1.065 218 I HN 0.166 nan 8.210 nan 0.000 0.418 219 E N 0.260 120.567 120.200 0.178 0.000 2.077 219 E HA -0.186 4.217 4.350 0.089 0.000 0.193 219 E C 2.325 179.012 176.600 0.146 0.000 0.989 219 E CA 1.386 57.938 56.400 0.254 0.000 0.800 219 E CB -0.252 29.672 29.700 0.373 0.000 0.746 219 E HN 0.354 nan 8.360 nan 0.000 0.452 220 S N 0.479 116.228 115.700 0.081 0.000 2.368 220 S HA -0.093 4.431 4.470 0.089 0.000 0.225 220 S C 2.138 176.670 174.600 -0.113 0.000 1.030 220 S CA 0.734 58.974 58.200 0.066 0.000 0.999 220 S CB -0.154 63.215 63.200 0.281 0.000 0.844 220 S HN 0.148 nan 8.310 nan 0.000 0.459 221 L N 0.748 121.716 121.223 -0.424 0.000 2.046 221 L HA -0.095 4.298 4.340 0.089 0.000 0.208 221 L C 2.717 179.096 176.870 -0.817 0.000 1.077 221 L CA 1.444 55.950 54.840 -0.557 0.000 0.747 221 L CB -0.476 41.209 42.059 -0.623 0.000 0.896 221 L HN 0.282 nan 8.230 nan 0.000 0.432 222 K N -0.930 118.941 120.400 -0.882 0.000 2.057 222 K HA -0.161 4.213 4.320 0.089 0.000 0.207 222 K C 2.085 178.353 176.600 -0.554 0.000 1.049 222 K CA 1.144 56.850 56.287 -0.967 0.000 0.931 222 K CB -0.192 31.921 32.500 -0.645 0.000 0.714 222 K HN 0.402 nan 8.250 nan 0.000 0.440 223 H N -0.026 118.952 119.070 -0.153 0.000 2.495 223 H HA -0.079 4.533 4.556 0.092 0.000 0.287 223 H C 1.606 176.952 175.328 0.031 0.000 1.033 223 H CA 1.344 57.423 56.048 0.053 0.000 1.307 223 H CB 0.093 29.868 29.762 0.023 0.000 1.401 223 H HN 0.378 nan 8.280 nan 0.000 0.555 224 D N 0.819 121.210 120.400 -0.016 0.000 2.149 224 D HA -0.146 4.547 4.640 0.089 0.000 0.201 224 D C 1.871 178.266 176.300 0.159 0.000 0.972 224 D CA 0.985 54.996 54.000 0.017 0.000 0.835 224 D CB -0.013 40.811 40.800 0.039 0.000 0.966 224 D HN 0.159 nan 8.370 nan 0.000 0.476 225 D N -0.710 119.676 120.400 -0.024 0.000 2.190 225 D HA -0.157 4.536 4.640 0.089 0.000 0.200 225 D C 1.869 178.224 176.300 0.092 0.000 0.992 225 D CA 1.201 55.197 54.000 -0.007 0.000 0.854 225 D CB -0.032 40.602 40.800 -0.278 0.000 0.936 225 D HN 0.402 nan 8.370 nan 0.000 0.462 226 I N -1.228 119.374 120.570 0.054 0.000 2.364 226 I HA -0.085 4.138 4.170 0.089 0.000 0.241 226 I C 1.584 177.784 176.117 0.138 0.000 1.082 226 I CA 0.230 61.516 61.300 -0.023 0.000 1.401 226 I CB -0.217 37.658 38.000 -0.210 0.000 1.126 226 I HN -0.048 nan 8.210 nan 0.000 0.429 227 F N 1.226 121.260 119.950 0.140 0.000 2.234 227 F HA -0.086 4.496 4.527 0.091 0.000 0.299 227 F C 2.507 178.323 175.800 0.028 0.000 1.087 227 F CA 1.262 59.350 58.000 0.147 0.000 1.340 227 F CB -0.620 38.423 39.000 0.070 0.000 1.031 227 F HN -0.003 nan 8.300 nan 0.000 0.500 228 A N -2.042 120.845 122.820 0.112 0.000 2.123 228 A HA -0.028 4.345 4.320 0.089 0.000 0.214 228 A C 1.158 178.397 177.584 -0.575 0.000 1.152 228 A CA 0.926 52.812 52.037 -0.252 0.000 0.728 228 A CB -0.691 18.077 19.000 -0.387 0.000 0.814 228 A HN 0.453 nan 8.150 nan 0.000 0.464 229 Y N -1.187 119.136 120.300 0.037 0.000 2.426 229 Y HA 0.298 4.900 4.550 0.088 0.000 0.249 229 Y C 0.535 176.408 175.900 -0.044 0.000 1.103 229 Y CA -0.508 57.590 58.100 -0.002 0.000 1.256 229 Y CB 0.439 38.889 38.460 -0.018 0.000 1.208 229 Y HN 0.235 nan 8.280 nan 0.000 0.519 230 E N 1.626 121.845 120.200 0.031 0.000 2.194 230 E HA 0.197 4.601 4.350 0.089 0.000 0.284 230 E C 0.297 176.898 176.600 0.001 0.000 1.035 230 E CA 0.058 56.390 56.400 -0.114 0.000 0.836 230 E CB 0.798 30.230 29.700 -0.447 0.000 1.070 230 E HN 0.178 nan 8.360 nan 0.000 0.401 231 K N 3.003 123.388 120.400 -0.026 0.000 2.379 231 K HA 0.119 4.493 4.320 0.089 0.000 0.194 231 K C 0.246 176.888 176.600 0.070 0.000 1.031 231 K CA 0.060 56.371 56.287 0.039 0.000 1.037 231 K CB 0.402 32.911 32.500 0.016 0.000 0.824 231 K HN 0.129 nan 8.250 nan 0.000 0.516 232 R N 0.535 121.020 120.500 -0.025 0.000 2.532 232 R HA 0.338 4.731 4.340 0.089 0.000 0.297 232 R C -1.767 174.457 176.300 -0.128 0.000 0.984 232 R CA -0.439 55.667 56.100 0.010 0.000 0.884 232 R CB 0.453 30.734 30.300 -0.032 0.000 1.182 232 R HN -0.231 nan 8.270 nan 0.000 0.442 233 F N 1.591 121.541 119.950 -0.001 0.000 2.561 233 F HA 0.566 5.145 4.527 0.088 0.000 0.321 233 F C -0.104 175.756 175.800 0.101 0.000 1.065 233 F CA -0.420 57.583 58.000 0.004 0.000 0.934 233 F CB 2.389 41.399 39.000 0.016 0.000 1.215 233 F HN 0.375 nan 8.300 nan 0.000 0.471 234 D N 0.470 121.025 120.400 0.258 0.000 2.661 234 D HA 0.279 4.972 4.640 0.089 0.000 0.228 234 D C -1.252 175.185 176.300 0.228 0.000 1.183 234 D CA -0.518 53.624 54.000 0.236 0.000 0.844 234 D CB 2.863 43.745 40.800 0.135 0.000 1.555 234 D HN 0.669 nan 8.370 nan 0.000 0.453 235 E N 0.326 120.681 120.200 0.259 0.000 2.263 235 E HA 0.580 4.984 4.350 0.089 0.000 0.264 235 E C -0.535 176.162 176.600 0.161 0.000 0.923 235 E CA -0.827 55.711 56.400 0.229 0.000 0.802 235 E CB 1.908 31.825 29.700 0.361 0.000 1.228 235 E HN 0.290 nan 8.360 nan 0.000 0.417 236 I N 2.255 122.893 120.570 0.113 0.000 2.416 236 I HA 0.068 4.291 4.170 0.089 0.000 0.288 236 I C -0.009 176.133 176.117 0.041 0.000 1.051 236 I CA -0.921 60.421 61.300 0.070 0.000 1.375 236 I CB 1.275 39.299 38.000 0.040 0.000 1.407 236 I HN 0.388 nan 8.210 nan 0.000 0.516 237 V N 6.913 126.857 119.914 0.051 0.000 2.694 237 V HA -0.087 4.086 4.120 0.089 0.000 0.306 237 V C 0.651 176.737 176.094 -0.014 0.000 1.054 237 V CA 0.710 63.037 62.300 0.044 0.000 1.161 237 V CB 0.217 32.078 31.823 0.064 0.000 0.916 237 V HN 0.932 nan 8.190 nan 0.000 0.490 238 D N 2.121 122.513 120.400 -0.014 0.000 3.077 238 D HA -0.132 4.562 4.640 0.089 0.000 0.212 238 D C 0.445 176.350 176.300 -0.658 0.000 1.125 238 D CA 1.687 55.607 54.000 -0.133 0.000 0.970 238 D CB -1.312 39.469 40.800 -0.031 0.000 1.110 238 D HN 1.606 nan 8.370 nan 0.000 0.419 239 G N -0.661 107.687 108.800 -0.753 0.000 2.841 239 G HA2 -0.004 4.010 3.960 0.089 0.000 0.684 239 G HA3 -0.004 4.010 3.960 0.089 0.000 0.684 239 G C 0.676 175.425 174.900 -0.251 0.000 1.273 239 G CA -0.017 44.645 45.100 -0.730 0.000 0.811 239 G HN -0.052 nan 8.290 nan 0.000 0.631 240 M N 1.405 120.936 119.600 -0.116 0.000 2.279 240 M HA -0.037 4.496 4.480 0.089 0.000 0.264 240 M C 2.239 178.517 176.300 -0.038 0.000 1.062 240 M CA 2.142 57.425 55.300 -0.028 0.000 1.099 240 M CB -0.937 31.677 32.600 0.023 0.000 1.394 240 M HN 0.834 nan 8.290 nan 0.000 0.426 241 D N -0.236 120.126 120.400 -0.063 0.000 2.371 241 D HA -0.133 4.561 4.640 0.089 0.000 0.221 241 D C 1.449 177.709 176.300 -0.067 0.000 0.986 241 D CA 0.670 54.638 54.000 -0.053 0.000 0.899 241 D CB -0.329 40.440 40.800 -0.053 0.000 0.902 241 D HN 0.132 nan 8.370 nan 0.000 0.530 242 K N 0.016 120.367 120.400 -0.080 0.000 2.147 242 K HA -0.083 4.290 4.320 0.089 0.000 0.205 242 K C 1.944 178.504 176.600 -0.067 0.000 1.049 242 K CA 0.350 56.594 56.287 -0.071 0.000 0.936 242 K CB -0.446 32.017 32.500 -0.062 0.000 0.722 242 K HN 0.274 nan 8.250 nan 0.000 0.446 243 L N 2.184 123.383 121.223 -0.039 0.000 1.988 243 L HA -0.076 4.317 4.340 0.089 0.000 0.207 243 L C -1.090 175.704 176.870 -0.128 0.000 1.071 243 L CA 1.883 56.703 54.840 -0.033 0.000 0.744 243 L CB -1.427 40.654 42.059 0.036 0.000 0.893 243 L HN 0.035 nan 8.230 nan 0.000 0.433 244 P HA -0.124 nan 4.420 nan 0.000 0.218 244 P C 1.466 178.734 177.300 -0.054 0.000 1.149 244 P CA 1.748 64.801 63.100 -0.077 0.000 0.817 244 P CB -0.230 31.448 31.700 -0.035 0.000 0.785 245 T N 0.301 114.828 114.554 -0.045 0.000 2.746 245 T HA -0.084 4.319 4.350 0.089 0.000 0.267 245 T C 2.090 176.760 174.700 -0.050 0.000 1.039 245 T CA 1.797 63.918 62.100 0.035 0.000 1.142 245 T CB -0.793 68.075 68.868 -0.001 0.000 0.866 245 T HN 0.093 nan 8.240 nan 0.000 0.444 246 A N 1.153 123.820 122.820 -0.254 0.000 1.902 246 A HA -0.025 4.348 4.320 0.089 0.000 0.217 246 A C 2.315 179.434 177.584 -0.774 0.000 1.181 246 A CA 1.688 53.424 52.037 -0.502 0.000 0.623 246 A CB -0.698 17.906 19.000 -0.659 0.000 0.818 246 A HN 0.490 nan 8.150 nan 0.000 0.443 247 M N -1.752 117.341 119.600 -0.846 0.000 2.117 247 M HA -0.150 4.383 4.480 0.089 0.000 0.262 247 M C 2.153 178.392 176.300 -0.102 0.000 1.065 247 M CA 2.230 57.181 55.300 -0.583 0.000 1.114 247 M CB -0.324 32.046 32.600 -0.383 0.000 1.361 247 M HN 0.611 nan 8.290 nan 0.000 0.408 248 Y N 1.023 121.241 120.300 -0.135 0.000 2.145 248 Y HA -0.221 4.384 4.550 0.091 0.000 0.286 248 Y C 2.149 178.055 175.900 0.010 0.000 1.145 248 Y CA 1.747 59.838 58.100 -0.015 0.000 1.148 248 Y CB -0.610 37.875 38.460 0.042 0.000 0.981 248 Y HN 0.155 nan 8.280 nan 0.000 0.507 249 R N 0.238 120.441 120.500 -0.496 0.000 2.139 249 R HA -0.195 4.198 4.340 0.089 0.000 0.243 249 R C 1.717 177.848 176.300 -0.283 0.000 1.145 249 R CA 1.646 57.424 56.100 -0.537 0.000 0.976 249 R CB -0.741 29.399 30.300 -0.267 0.000 0.866 249 R HN 0.423 nan 8.270 nan 0.000 0.449 250 D N 0.717 121.050 120.400 -0.111 0.000 2.218 250 D HA -0.085 4.609 4.640 0.089 0.000 0.204 250 D C 1.359 177.663 176.300 0.007 0.000 0.976 250 D CA 0.896 54.928 54.000 0.054 0.000 0.853 250 D CB 0.166 41.176 40.800 0.350 0.000 0.939 250 D HN 0.435 nan 8.370 nan 0.000 0.481 251 I N -2.647 117.904 120.570 -0.033 0.000 3.658 251 I HA 0.269 4.492 4.170 0.089 0.000 0.328 251 I C 1.331 177.404 176.117 -0.073 0.000 1.567 251 I CA -0.443 60.842 61.300 -0.026 0.000 1.078 251 I CB 0.225 38.249 38.000 0.039 0.000 1.267 251 I HN -0.210 nan 8.210 nan 0.000 0.495 252 Q N 2.925 122.587 119.800 -0.229 0.000 2.082 252 Q HA -0.284 4.110 4.340 0.089 0.000 0.211 252 Q C 1.721 177.693 176.000 -0.047 0.000 1.002 252 Q CA 3.022 58.635 55.803 -0.317 0.000 0.868 252 Q CB -0.052 28.449 28.738 -0.395 0.000 0.931 252 Q HN 0.825 nan 8.270 nan 0.000 0.414 253 D N -0.548 119.828 120.400 -0.040 0.000 2.351 253 D HA -0.178 4.515 4.640 0.089 0.000 0.216 253 D C 0.749 177.075 176.300 0.043 0.000 0.968 253 D CA 1.057 55.054 54.000 -0.005 0.000 0.899 253 D CB -0.091 40.700 40.800 -0.014 0.000 0.907 253 D HN 0.360 nan 8.370 nan 0.000 0.514 254 K N 0.098 120.533 120.400 0.059 0.000 2.358 254 K HA 0.204 4.577 4.320 0.089 0.000 0.197 254 K C -0.033 176.642 176.600 0.126 0.000 1.025 254 K CA -0.128 56.219 56.287 0.100 0.000 1.104 254 K CB 1.738 34.265 32.500 0.046 0.000 0.855 254 K HN -0.018 nan 8.250 nan 0.000 0.531 255 V N 2.278 122.267 119.914 0.124 0.000 2.398 255 V HA 0.192 4.365 4.120 0.089 0.000 0.286 255 V C -0.427 175.631 176.094 -0.060 0.000 1.026 255 V CA -0.813 61.474 62.300 -0.022 0.000 0.868 255 V CB 1.038 32.813 31.823 -0.080 0.000 0.982 255 V HN 0.242 nan 8.190 nan 0.000 0.443 256 H N 4.546 123.342 119.070 -0.457 0.000 2.511 256 H HA 0.491 5.100 4.556 0.089 0.000 0.328 256 H C -0.987 174.042 175.328 -0.498 0.000 1.044 256 H CA -0.538 55.279 56.048 -0.384 0.000 1.212 256 H CB 1.533 31.134 29.762 -0.268 0.000 1.428 256 H HN 0.478 nan 8.280 nan 0.000 0.483 257 F N 0.679 120.637 119.950 0.013 0.000 2.380 257 F HA 0.115 4.694 4.527 0.087 0.000 0.319 257 F C 1.043 176.827 175.800 -0.026 0.000 1.113 257 F CA -0.719 57.248 58.000 -0.055 0.000 1.056 257 F CB 0.621 39.568 39.000 -0.087 0.000 1.289 257 F HN 0.649 nan 8.300 nan 0.000 0.515 258 N N -0.482 118.326 118.700 0.179 0.000 2.735 258 N HA -0.180 4.613 4.740 0.089 0.000 0.248 258 N C -1.055 174.521 175.510 0.110 0.000 1.083 258 N CA 0.451 53.571 53.050 0.116 0.000 0.703 258 N CB -0.939 37.622 38.487 0.123 0.000 1.005 258 N HN 0.624 nan 8.380 nan 0.000 0.550 259 A N 0.804 123.650 122.820 0.043 0.000 2.536 259 A HA 0.407 4.780 4.320 0.089 0.000 0.329 259 A C -0.099 177.483 177.584 -0.003 0.000 1.321 259 A CA -0.401 51.656 52.037 0.034 0.000 0.804 259 A CB 0.747 19.578 19.000 -0.282 0.000 1.126 259 A HN 0.302 nan 8.150 nan 0.000 0.480 260 Q N 2.629 122.491 119.800 0.103 0.000 2.349 260 Q HA 0.457 4.850 4.340 0.089 0.000 0.254 260 Q C -0.792 175.275 176.000 0.111 0.000 0.980 260 Q CA -0.356 55.491 55.803 0.074 0.000 0.924 260 Q CB 0.940 29.746 28.738 0.114 0.000 1.209 260 Q HN 0.496 nan 8.270 nan 0.000 0.445 261 V N 6.893 126.842 119.914 0.057 0.000 2.599 261 V HA -0.051 4.122 4.120 0.089 0.000 0.300 261 V C 1.115 177.222 176.094 0.021 0.000 1.034 261 V CA 0.800 63.132 62.300 0.054 0.000 1.115 261 V CB 0.403 32.215 31.823 -0.018 0.000 0.934 261 V HN 0.858 nan 8.190 nan 0.000 0.485 262 I N 0.881 121.453 120.570 0.003 0.000 4.456 262 I HA 0.460 4.684 4.170 0.089 0.000 0.329 262 I C 0.457 176.520 176.117 -0.090 0.000 1.313 262 I CA 0.027 61.311 61.300 -0.026 0.000 1.205 262 I CB 0.329 38.329 38.000 -0.001 0.000 1.179 262 I HN 0.400 nan 8.210 nan 0.000 0.419 263 K N 2.008 122.336 120.400 -0.120 0.000 2.523 263 K HA 0.702 5.076 4.320 0.089 0.000 0.257 263 K C -1.411 175.056 176.600 -0.222 0.000 0.932 263 K CA -0.491 55.691 56.287 -0.175 0.000 0.812 263 K CB 3.352 35.794 32.500 -0.097 0.000 1.326 263 K HN 0.029 nan 8.250 nan 0.000 0.433 264 I N 2.711 123.080 120.570 -0.335 0.000 2.512 264 I HA 0.230 4.453 4.170 0.089 0.000 0.287 264 I C -0.950 175.100 176.117 -0.112 0.000 1.069 264 I CA -0.604 60.538 61.300 -0.263 0.000 1.056 264 I CB 2.166 39.909 38.000 -0.427 0.000 1.229 264 I HN 0.466 nan 8.210 nan 0.000 0.429 265 Q N 5.904 125.684 119.800 -0.035 0.000 2.387 265 Q HA 0.660 5.054 4.340 0.089 0.000 0.273 265 Q C -1.249 174.768 176.000 0.028 0.000 1.089 265 Q CA -0.940 54.873 55.803 0.017 0.000 0.824 265 Q CB 3.227 31.965 28.738 0.001 0.000 1.367 265 Q HN 0.613 nan 8.270 nan 0.000 0.443 266 Q N 0.520 120.347 119.800 0.044 0.000 2.482 266 Q HA 0.610 5.003 4.340 0.089 0.000 0.286 266 Q C -1.570 174.445 176.000 0.024 0.000 1.007 266 Q CA -0.915 54.906 55.803 0.030 0.000 0.801 266 Q CB 1.675 30.443 28.738 0.049 0.000 1.455 266 Q HN 0.691 nan 8.270 nan 0.000 0.398 267 N N -0.284 118.420 118.700 0.008 0.000 3.229 267 N HA 0.337 5.130 4.740 0.089 0.000 0.315 267 N C -0.590 174.920 175.510 0.001 0.000 1.520 267 N CA -0.617 52.438 53.050 0.008 0.000 0.769 267 N CB 0.337 38.826 38.487 0.003 0.000 1.766 267 N HN 0.491 nan 8.380 nan 0.000 0.618 268 D N -0.915 119.487 120.400 0.003 0.000 2.263 268 D HA -0.093 4.601 4.640 0.089 0.000 0.208 268 D C 0.996 177.288 176.300 -0.015 0.000 0.971 268 D CA 1.294 55.296 54.000 0.003 0.000 0.867 268 D CB 0.079 40.885 40.800 0.009 0.000 0.929 268 D HN 0.427 nan 8.370 nan 0.000 0.492 269 Q N -0.394 119.391 119.800 -0.025 0.000 2.387 269 Q HA 0.148 4.541 4.340 0.089 0.000 0.208 269 Q C 0.655 176.605 176.000 -0.084 0.000 0.935 269 Q CA 0.724 56.501 55.803 -0.044 0.000 0.891 269 Q CB 0.897 29.619 28.738 -0.026 0.000 1.007 269 Q HN 0.138 nan 8.270 nan 0.000 0.548 270 K N 0.438 120.796 120.400 -0.070 0.000 2.439 270 K HA 0.571 4.944 4.320 0.089 0.000 0.260 270 K C -0.557 176.002 176.600 -0.069 0.000 1.032 270 K CA -0.768 55.466 56.287 -0.089 0.000 0.882 270 K CB 2.326 34.793 32.500 -0.055 0.000 1.420 270 K HN -0.020 nan 8.250 nan 0.000 0.455 271 V N -2.102 117.766 119.914 -0.077 0.000 2.769 271 V HA 0.738 4.911 4.120 0.089 0.000 0.312 271 V C -0.586 175.479 176.094 -0.048 0.000 1.061 271 V CA -0.451 61.820 62.300 -0.048 0.000 0.931 271 V CB 1.838 33.636 31.823 -0.043 0.000 1.010 271 V HN 0.674 nan 8.190 nan 0.000 0.433 272 T N 3.429 117.963 114.554 -0.033 0.000 2.809 272 T HA 0.640 5.043 4.350 0.089 0.000 0.284 272 T C -0.567 174.111 174.700 -0.038 0.000 0.992 272 T CA -0.360 61.722 62.100 -0.031 0.000 0.957 272 T CB 1.444 70.300 68.868 -0.021 0.000 0.942 272 T HN 0.743 nan 8.240 nan 0.000 0.439 273 V N 4.148 124.045 119.914 -0.027 0.000 2.384 273 V HA 0.488 4.661 4.120 0.089 0.000 0.287 273 V C -0.109 176.009 176.094 0.040 0.000 1.020 273 V CA -0.761 61.529 62.300 -0.017 0.000 0.850 273 V CB 1.664 33.474 31.823 -0.022 0.000 0.987 273 V HN 0.687 nan 8.190 nan 0.000 0.436 274 V N 6.388 126.307 119.914 0.009 0.000 2.435 274 V HA 0.594 4.768 4.120 0.089 0.000 0.290 274 V C -0.664 175.468 176.094 0.063 0.000 1.030 274 V CA -0.590 61.704 62.300 -0.011 0.000 0.881 274 V CB 1.332 33.119 31.823 -0.059 0.000 0.983 274 V HN 0.888 nan 8.190 nan 0.000 0.445 275 Y N 1.367 121.643 120.300 -0.040 0.000 2.553 275 Y HA 0.792 5.395 4.550 0.088 0.000 0.347 275 Y C -0.355 175.540 175.900 -0.008 0.000 1.019 275 Y CA -1.306 56.776 58.100 -0.030 0.000 1.032 275 Y CB 1.288 39.727 38.460 -0.035 0.000 1.284 275 Y HN 0.586 nan 8.280 nan 0.000 0.466 276 E N 1.257 121.544 120.200 0.145 0.000 2.283 276 E HA 0.522 4.925 4.350 0.089 0.000 0.267 276 E C -0.424 176.281 176.600 0.175 0.000 1.045 276 E CA -0.603 55.843 56.400 0.077 0.000 0.884 276 E CB 1.673 31.416 29.700 0.073 0.000 1.106 276 E HN 0.841 nan 8.360 nan 0.000 0.408 277 T N -2.250 112.368 114.554 0.106 0.000 2.724 277 T HA 0.329 4.733 4.350 0.089 0.000 0.274 277 T C 0.921 175.675 174.700 0.090 0.000 0.984 277 T CA -0.834 61.349 62.100 0.137 0.000 1.024 277 T CB 0.221 69.162 68.868 0.121 0.000 1.320 277 T HN 0.345 nan 8.240 nan 0.000 0.555 278 L N 0.983 122.256 121.223 0.084 0.000 2.376 278 L HA 0.131 4.524 4.340 0.089 0.000 0.219 278 L C 1.737 178.632 176.870 0.042 0.000 1.133 278 L CA 0.575 55.452 54.840 0.062 0.000 0.816 278 L CB -0.495 41.598 42.059 0.058 0.000 0.933 278 L HN 0.823 nan 8.230 nan 0.000 0.449 279 S N -1.480 114.242 115.700 0.037 0.000 2.677 279 S HA 0.264 4.788 4.470 0.089 0.000 0.290 279 S C 0.987 175.595 174.600 0.013 0.000 1.124 279 S CA -0.786 57.426 58.200 0.022 0.000 1.017 279 S CB 0.967 64.178 63.200 0.017 0.000 1.215 279 S HN -0.101 nan 8.310 nan 0.000 0.524 280 K N 0.625 121.027 120.400 0.003 0.000 2.432 280 K HA 0.167 4.541 4.320 0.089 0.000 0.196 280 K C 0.604 177.192 176.600 -0.020 0.000 1.038 280 K CA 0.272 56.555 56.287 -0.006 0.000 0.986 280 K CB -0.579 31.917 32.500 -0.007 0.000 0.782 280 K HN 0.758 nan 8.250 nan 0.000 0.485 281 E N 2.049 122.235 120.200 -0.023 0.000 2.415 281 E HA -0.033 4.371 4.350 0.089 0.000 0.263 281 E C -0.661 175.884 176.600 -0.091 0.000 0.995 281 E CA 0.296 56.666 56.400 -0.050 0.000 0.915 281 E CB 0.445 30.122 29.700 -0.038 0.000 0.951 281 E HN 0.047 nan 8.360 nan 0.000 0.449 282 T N 2.903 117.374 114.554 -0.138 0.000 3.241 282 T HA 0.394 4.797 4.350 0.089 0.000 0.387 282 T C -2.542 171.962 174.700 -0.326 0.000 1.451 282 T CA -1.913 60.056 62.100 -0.220 0.000 1.363 282 T CB 0.983 69.772 68.868 -0.132 0.000 1.074 282 T HN 0.233 nan 8.240 nan 0.000 0.598 283 P HA 0.315 nan 4.420 nan 0.000 0.269 283 P C -0.299 176.735 177.300 -0.444 0.000 1.217 283 P CA -0.217 62.584 63.100 -0.498 0.000 0.783 283 P CB 0.592 31.937 31.700 -0.590 0.000 0.898 284 S N 0.940 116.532 115.700 -0.180 0.000 2.502 284 S HA 0.553 5.077 4.470 0.089 0.000 0.304 284 S C -1.180 173.435 174.600 0.024 0.000 1.097 284 S CA -0.724 57.434 58.200 -0.069 0.000 1.045 284 S CB 0.610 63.778 63.200 -0.054 0.000 1.019 284 S HN 0.245 nan 8.310 nan 0.000 0.481 285 V N 5.078 125.036 119.914 0.074 0.000 2.540 285 V HA 0.686 4.860 4.120 0.089 0.000 0.302 285 V C -0.447 175.666 176.094 0.032 0.000 1.035 285 V CA -0.107 62.249 62.300 0.094 0.000 0.873 285 V CB 1.936 33.841 31.823 0.136 0.000 0.992 285 V HN 0.953 nan 8.190 nan 0.000 0.428 286 T N 6.410 120.993 114.554 0.049 0.000 2.829 286 T HA 0.869 5.273 4.350 0.089 0.000 0.282 286 T C -0.075 174.625 174.700 -0.001 0.000 0.990 286 T CA 0.325 62.434 62.100 0.015 0.000 1.028 286 T CB 1.412 70.300 68.868 0.034 0.000 0.951 286 T HN 1.270 nan 8.240 nan 0.000 0.460 287 A N 1.973 124.729 122.820 -0.106 0.000 2.568 287 A HA 0.644 5.017 4.320 0.089 0.000 0.291 287 A C 0.211 177.705 177.584 -0.150 0.000 1.159 287 A CA -0.651 51.262 52.037 -0.207 0.000 0.679 287 A CB 0.835 19.481 19.000 -0.590 0.000 1.285 287 A HN 0.664 nan 8.150 nan 0.000 0.428 288 D N -1.129 119.179 120.400 -0.153 0.000 2.216 288 D HA 0.150 4.843 4.640 0.089 0.000 0.208 288 D C -0.545 175.360 176.300 -0.657 0.000 0.960 288 D CA 1.912 55.699 54.000 -0.356 0.000 0.861 288 D CB 0.152 40.794 40.800 -0.264 0.000 0.985 288 D HN 0.470 nan 8.370 nan 0.000 0.493 289 Y N -1.055 119.216 120.300 -0.049 0.000 2.588 289 Y HA 0.449 5.052 4.550 0.088 0.000 0.343 289 Y C -0.579 175.279 175.900 -0.070 0.000 1.065 289 Y CA -1.142 56.945 58.100 -0.022 0.000 1.038 289 Y CB 2.449 40.877 38.460 -0.053 0.000 1.297 289 Y HN -0.364 nan 8.280 nan 0.000 0.467 290 V N 3.683 123.692 119.914 0.158 0.000 2.686 290 V HA 0.628 4.802 4.120 0.089 0.000 0.306 290 V C -1.574 174.538 176.094 0.030 0.000 1.065 290 V CA -0.707 61.612 62.300 0.031 0.000 0.894 290 V CB 1.605 33.421 31.823 -0.012 0.000 1.004 290 V HN 0.672 nan 8.190 nan 0.000 0.424 291 I N 6.924 127.472 120.570 -0.037 0.000 2.382 291 I HA 0.412 4.636 4.170 0.089 0.000 0.285 291 I C -0.396 175.662 176.117 -0.097 0.000 1.007 291 I CA -0.919 60.344 61.300 -0.062 0.000 1.142 291 I CB 1.892 39.860 38.000 -0.054 0.000 1.289 291 I HN 0.303 nan 8.210 nan 0.000 0.453 292 V N 5.824 125.617 119.914 -0.202 0.000 2.408 292 V HA 0.063 4.236 4.120 0.089 0.000 0.267 292 V C 0.339 176.477 176.094 0.072 0.000 1.047 292 V CA -0.131 62.126 62.300 -0.072 0.000 0.937 292 V CB 0.905 32.669 31.823 -0.099 0.000 0.999 292 V HN 0.911 nan 8.190 nan 0.000 0.472 293 C N 3.642 122.995 119.300 0.088 0.000 2.660 293 C HA 0.309 4.823 4.460 0.089 0.000 0.265 293 C C 1.348 176.429 174.990 0.152 0.000 1.573 293 C CA -0.393 58.693 59.018 0.113 0.000 1.751 293 C CB -1.207 26.558 27.740 0.041 0.000 3.033 293 C HN 0.957 nan 8.230 nan 0.000 0.511 294 T N -1.254 113.430 114.554 0.217 0.000 2.849 294 T HA 0.533 4.936 4.350 0.089 0.000 0.276 294 T C 0.489 175.369 174.700 0.300 0.000 0.971 294 T CA 0.001 62.222 62.100 0.202 0.000 0.949 294 T CB 0.754 69.726 68.868 0.173 0.000 1.093 294 T HN 0.410 nan 8.240 nan 0.000 0.545 295 T N -0.665 114.017 114.554 0.214 0.000 2.813 295 T HA 0.240 4.644 4.350 0.089 0.000 0.297 295 T C 1.710 176.423 174.700 0.022 0.000 1.036 295 T CA -0.178 62.044 62.100 0.205 0.000 1.044 295 T CB 0.454 69.352 68.868 0.049 0.000 0.993 295 T HN 0.851 nan 8.240 nan 0.000 0.535 296 S N 1.134 116.634 115.700 -0.332 0.000 2.382 296 S HA -0.176 4.347 4.470 0.089 0.000 0.228 296 S C 2.009 176.446 174.600 -0.271 0.000 1.027 296 S CA 0.612 58.397 58.200 -0.692 0.000 0.991 296 S CB -0.541 62.074 63.200 -0.975 0.000 0.823 296 S HN 0.741 nan 8.310 nan 0.000 0.469 297 R N 1.479 121.850 120.500 -0.215 0.000 2.092 297 R HA 0.133 4.526 4.340 0.089 0.000 0.231 297 R C 2.710 178.976 176.300 -0.057 0.000 1.119 297 R CA 1.158 57.169 56.100 -0.149 0.000 0.970 297 R CB -0.712 29.462 30.300 -0.211 0.000 0.864 297 R HN 0.567 nan 8.270 nan 0.000 0.440 298 A N 0.668 123.476 122.820 -0.020 0.000 2.019 298 A HA -0.085 4.288 4.320 0.089 0.000 0.219 298 A C 2.250 179.900 177.584 0.109 0.000 1.164 298 A CA 1.073 53.146 52.037 0.060 0.000 0.644 298 A CB -0.312 18.749 19.000 0.102 0.000 0.805 298 A HN 0.110 nan 8.150 nan 0.000 0.449 299 V N 0.115 120.105 119.914 0.126 0.000 2.407 299 V HA -0.256 3.917 4.120 0.089 0.000 0.248 299 V C 2.440 178.691 176.094 0.261 0.000 1.055 299 V CA 2.103 64.557 62.300 0.257 0.000 1.049 299 V CB -0.823 31.151 31.823 0.252 0.000 0.662 299 V HN 0.552 nan 8.190 nan 0.000 0.455 300 R N -0.324 120.248 120.500 0.121 0.000 2.285 300 R HA 0.033 4.426 4.340 0.089 0.000 0.213 300 R C 1.950 178.314 176.300 0.107 0.000 1.068 300 R CA 0.794 56.954 56.100 0.100 0.000 1.004 300 R CB -0.232 30.081 30.300 0.020 0.000 0.873 300 R HN 0.454 nan 8.270 nan 0.000 0.467 301 L N 0.429 121.712 121.223 0.101 0.000 2.446 301 L HA 0.133 4.526 4.340 0.089 0.000 0.219 301 L C 0.761 177.671 176.870 0.068 0.000 1.116 301 L CA 0.190 55.074 54.840 0.073 0.000 0.844 301 L CB 0.095 42.192 42.059 0.063 0.000 0.970 301 L HN 0.069 nan 8.230 nan 0.000 0.457 302 I N 0.727 121.354 120.570 0.095 0.000 2.395 302 I HA 0.063 4.286 4.170 0.089 0.000 0.289 302 I C 0.495 176.588 176.117 -0.041 0.000 1.023 302 I CA -0.155 61.122 61.300 -0.038 0.000 1.350 302 I CB 1.140 39.037 38.000 -0.173 0.000 1.409 302 I HN -0.026 nan 8.210 nan 0.000 0.507 303 K N 6.609 126.941 120.400 -0.114 0.000 2.285 303 K HA 0.359 4.733 4.320 0.089 0.000 0.286 303 K C -1.331 175.188 176.600 -0.135 0.000 1.072 303 K CA -0.234 56.036 56.287 -0.029 0.000 0.913 303 K CB 0.464 32.953 32.500 -0.019 0.000 1.067 303 K HN 0.277 nan 8.250 nan 0.000 0.479 304 F N 2.937 122.914 119.950 0.044 0.000 2.421 304 F HA 0.315 4.893 4.527 0.086 0.000 0.337 304 F C 0.314 176.136 175.800 0.036 0.000 1.105 304 F CA -0.603 57.427 58.000 0.049 0.000 1.049 304 F CB 1.620 40.665 39.000 0.074 0.000 1.139 304 F HN 0.544 nan 8.300 nan 0.000 0.479 305 N N 4.180 122.995 118.700 0.193 0.000 2.533 305 N HA 0.330 5.123 4.740 0.089 0.000 0.289 305 N C -2.954 172.622 175.510 0.109 0.000 1.103 305 N CA -1.784 51.337 53.050 0.119 0.000 0.877 305 N CB 1.912 40.436 38.487 0.062 0.000 1.419 305 N HN 0.171 nan 8.380 nan 0.000 0.517 306 P HA 0.194 nan 4.420 nan 0.000 0.272 306 P C -2.765 174.615 177.300 0.134 0.000 1.230 306 P CA -0.857 62.299 63.100 0.093 0.000 0.788 306 P CB 0.312 32.050 31.700 0.063 0.000 0.949 307 P HA 0.098 nan 4.420 nan 0.000 0.270 307 P C 0.070 177.386 177.300 0.026 0.000 1.223 307 P CA 0.017 63.184 63.100 0.113 0.000 0.785 307 P CB 0.592 32.336 31.700 0.074 0.000 0.923 308 L N 1.542 122.719 121.223 -0.078 0.000 2.490 308 L HA 0.077 4.470 4.340 0.089 0.000 0.274 308 L C 1.190 178.000 176.870 -0.100 0.000 1.201 308 L CA -0.269 54.461 54.840 -0.183 0.000 0.869 308 L CB -0.418 41.417 42.059 -0.373 0.000 1.123 308 L HN 0.277 nan 8.230 nan 0.000 0.484 309 L N 4.810 125.984 121.223 -0.082 0.000 2.499 309 L HA -0.027 4.366 4.340 0.089 0.000 0.281 309 L C -1.115 175.724 176.870 -0.053 0.000 1.234 309 L CA -1.107 53.703 54.840 -0.050 0.000 0.839 309 L CB -0.110 41.927 42.059 -0.038 0.000 1.104 309 L HN 0.469 nan 8.230 nan 0.000 0.500 310 P HA -0.234 nan 4.420 nan 0.000 0.217 310 P C 1.120 178.431 177.300 0.019 0.000 1.162 310 P CA 1.640 64.740 63.100 -0.001 0.000 0.901 310 P CB 0.138 31.848 31.700 0.017 0.000 0.793 311 K N -0.358 120.047 120.400 0.008 0.000 2.026 311 K HA -0.183 4.191 4.320 0.089 0.000 0.208 311 K C 2.224 178.798 176.600 -0.045 0.000 1.048 311 K CA 1.450 57.741 56.287 0.007 0.000 0.929 311 K CB -0.355 32.135 32.500 -0.016 0.000 0.713 311 K HN 0.109 nan 8.250 nan 0.000 0.439 312 K N 0.943 121.283 120.400 -0.099 0.000 2.057 312 K HA -0.119 4.255 4.320 0.089 0.000 0.206 312 K C 2.158 178.637 176.600 -0.202 0.000 1.050 312 K CA 1.193 57.368 56.287 -0.186 0.000 0.935 312 K CB -0.107 32.236 32.500 -0.263 0.000 0.715 312 K HN 0.109 nan 8.250 nan 0.000 0.439 313 A N 1.202 123.934 122.820 -0.147 0.000 1.883 313 A HA -0.245 4.128 4.320 0.089 0.000 0.217 313 A C 2.135 179.664 177.584 -0.092 0.000 1.186 313 A CA 1.935 53.898 52.037 -0.125 0.000 0.624 313 A CB -1.050 17.901 19.000 -0.082 0.000 0.822 313 A HN 0.539 nan 8.150 nan 0.000 0.444 314 H N 0.233 119.201 119.070 -0.170 0.000 2.353 314 H HA 0.012 4.619 4.556 0.086 0.000 0.300 314 H C 2.322 177.358 175.328 -0.487 0.000 1.090 314 H CA 1.652 57.589 56.048 -0.184 0.000 1.327 314 H CB -0.618 29.133 29.762 -0.019 0.000 1.383 314 H HN 0.384 nan 8.280 nan 0.000 0.508 315 A N 0.930 123.426 122.820 -0.539 0.000 1.883 315 A HA -0.126 4.247 4.320 0.089 0.000 0.217 315 A C 2.870 180.056 177.584 -0.664 0.000 1.186 315 A CA 1.591 52.958 52.037 -1.116 0.000 0.624 315 A CB -1.000 17.646 19.000 -0.589 0.000 0.822 315 A HN 0.442 nan 8.150 nan 0.000 0.444 316 L N -1.104 119.887 121.223 -0.387 0.000 2.083 316 L HA -0.190 4.203 4.340 0.089 0.000 0.209 316 L C 2.785 179.522 176.870 -0.221 0.000 1.083 316 L CA 1.807 56.464 54.840 -0.305 0.000 0.752 316 L CB -0.459 41.449 42.059 -0.253 0.000 0.899 316 L HN 0.526 nan 8.230 nan 0.000 0.433 317 R N -0.198 120.196 120.500 -0.177 0.000 2.062 317 R HA -0.107 4.287 4.340 0.089 0.000 0.229 317 R C 2.230 178.493 176.300 -0.061 0.000 1.128 317 R CA 1.826 57.872 56.100 -0.090 0.000 0.960 317 R CB -0.068 30.199 30.300 -0.055 0.000 0.855 317 R HN 0.153 nan 8.270 nan 0.000 0.432 318 S N 0.066 115.695 115.700 -0.118 0.000 2.458 318 S HA 0.107 4.630 4.470 0.089 0.000 0.223 318 S C 0.376 174.941 174.600 -0.058 0.000 1.019 318 S CA 0.003 58.175 58.200 -0.047 0.000 0.937 318 S CB 0.420 63.654 63.200 0.057 0.000 0.788 318 S HN 0.082 nan 8.310 nan 0.000 0.511 319 V N 3.640 123.410 119.914 -0.242 0.000 2.539 319 V HA -0.062 4.111 4.120 0.089 0.000 0.300 319 V C 0.408 176.580 176.094 0.131 0.000 1.019 319 V CA 0.393 62.615 62.300 -0.129 0.000 1.160 319 V CB -0.483 31.237 31.823 -0.171 0.000 0.901 319 V HN 0.429 nan 8.190 nan 0.000 0.481 320 H N 5.205 124.317 119.070 0.069 0.000 2.551 320 H HA 0.485 5.129 4.556 0.146 0.000 0.358 320 H C -1.026 174.364 175.328 0.103 0.000 1.151 320 H CA -0.038 56.111 56.048 0.168 0.000 1.374 320 H CB 0.612 30.484 29.762 0.184 0.000 1.473 320 H HN 0.538 nan 8.280 nan 0.000 0.574 321 Y N 1.532 121.527 120.300 -0.508 0.000 2.512 321 Y HA 0.312 4.904 4.550 0.071 0.000 0.348 321 Y C -0.195 175.434 175.900 -0.450 0.000 0.990 321 Y CA -1.023 56.887 58.100 -0.317 0.000 1.033 321 Y CB 1.439 39.802 38.460 -0.162 0.000 1.259 321 Y HN 0.661 nan 8.280 nan 0.000 0.461 322 R N 0.775 121.251 120.500 -0.040 0.000 2.532 322 R HA 0.769 5.162 4.340 0.089 0.000 0.295 322 R C -0.722 175.634 176.300 0.093 0.000 0.968 322 R CA -0.705 55.413 56.100 0.030 0.000 0.916 322 R CB 1.419 31.745 30.300 0.044 0.000 1.124 322 R HN 0.555 nan 8.270 nan 0.000 0.463 323 S N 0.404 116.180 115.700 0.126 0.000 2.589 323 S HA 0.464 4.987 4.470 0.089 0.000 0.265 323 S C 0.088 174.798 174.600 0.185 0.000 1.342 323 S CA 0.157 58.458 58.200 0.168 0.000 1.005 323 S CB 1.220 64.525 63.200 0.175 0.000 0.909 323 S HN 0.776 nan 8.310 nan 0.000 0.555 324 G N 0.815 109.777 108.800 0.270 0.000 2.668 324 G HA2 0.529 4.542 3.960 0.089 0.000 0.284 324 G HA3 0.529 4.542 3.960 0.089 0.000 0.284 324 G C -1.203 173.956 174.900 0.431 0.000 1.456 324 G CA -0.440 44.874 45.100 0.356 0.000 1.214 324 G HN 0.559 nan 8.290 nan 0.000 0.568 325 T N 2.073 116.846 114.554 0.365 0.000 2.881 325 T HA 0.525 4.929 4.350 0.089 0.000 0.290 325 T C -0.431 174.360 174.700 0.153 0.000 1.000 325 T CA -0.588 61.643 62.100 0.217 0.000 0.978 325 T CB 1.783 70.732 68.868 0.135 0.000 0.997 325 T HN 0.411 nan 8.240 nan 0.000 0.443 326 K N 2.885 123.291 120.400 0.009 0.000 2.345 326 K HA 0.614 4.987 4.320 0.089 0.000 0.255 326 K C -0.918 175.458 176.600 -0.373 0.000 0.934 326 K CA -0.672 55.467 56.287 -0.247 0.000 0.801 326 K CB 2.203 34.480 32.500 -0.372 0.000 1.137 326 K HN 0.491 nan 8.250 nan 0.000 0.424 327 I N 3.927 124.167 120.570 -0.549 0.000 2.355 327 I HA 0.325 4.548 4.170 0.089 0.000 0.288 327 I C -0.889 174.895 176.117 -0.555 0.000 0.999 327 I CA -0.766 60.256 61.300 -0.463 0.000 1.163 327 I CB 0.628 38.311 38.000 -0.528 0.000 1.316 327 I HN 0.355 nan 8.210 nan 0.000 0.454 328 F N 6.473 126.275 119.950 -0.247 0.000 2.420 328 F HA 0.545 5.122 4.527 0.083 0.000 0.342 328 F C -0.062 175.554 175.800 -0.306 0.000 1.113 328 F CA -0.673 57.187 58.000 -0.234 0.000 1.059 328 F CB 1.160 40.068 39.000 -0.153 0.000 1.128 328 F HN 0.123 nan 8.300 nan 0.000 0.475 329 L N 3.058 124.179 121.223 -0.170 0.000 2.333 329 L HA 0.477 4.870 4.340 0.089 0.000 0.280 329 L C -0.385 176.309 176.870 -0.293 0.000 1.004 329 L CA -0.543 54.145 54.840 -0.252 0.000 0.820 329 L CB 1.950 43.883 42.059 -0.209 0.000 1.247 329 L HN 0.570 nan 8.230 nan 0.000 0.416 330 T N 2.000 116.222 114.554 -0.552 0.000 2.744 330 T HA 0.378 4.781 4.350 0.089 0.000 0.291 330 T C -0.277 174.267 174.700 -0.260 0.000 0.957 330 T CA -0.246 61.461 62.100 -0.655 0.000 1.002 330 T CB 0.500 68.632 68.868 -1.227 0.000 0.919 330 T HN 0.538 nan 8.240 nan 0.000 0.468 331 c N 2.888 121.470 118.600 -0.029 0.000 2.456 331 c HA 0.540 5.163 4.570 0.089 0.000 0.325 331 c C 1.948 176.111 174.090 0.121 0.000 1.217 331 c CA -0.816 55.615 56.329 0.170 0.000 1.687 331 c CB 1.137 43.861 42.510 0.356 0.000 2.270 331 c HN 1.016 nan 8.230 nan 0.000 0.499 332 T N -2.226 112.418 114.554 0.151 0.000 3.060 332 T HA 0.088 4.492 4.350 0.089 0.000 0.249 332 T C 0.454 175.154 174.700 -0.001 0.000 1.079 332 T CA 0.433 62.590 62.100 0.095 0.000 1.013 332 T CB -0.133 68.813 68.868 0.131 0.000 0.975 332 T HN 0.643 nan 8.240 nan 0.000 0.518 333 T N 2.620 117.143 114.554 -0.052 0.000 2.892 333 T HA 0.339 4.743 4.350 0.089 0.000 0.311 333 T C -0.421 174.004 174.700 -0.458 0.000 1.033 333 T CA -0.737 61.170 62.100 -0.322 0.000 0.991 333 T CB 1.389 69.833 68.868 -0.707 0.000 0.981 333 T HN 0.167 nan 8.240 nan 0.000 0.457 334 K N 3.518 123.492 120.400 -0.710 0.000 2.480 334 K HA 0.126 4.499 4.320 0.089 0.000 0.241 334 K C 1.139 176.790 176.600 -1.581 0.000 1.261 334 K CA -0.258 55.059 56.287 -1.616 0.000 1.193 334 K CB -0.456 31.266 32.500 -1.296 0.000 1.598 334 K HN 0.689 nan 8.250 nan 0.000 0.278 335 F N -0.618 118.757 119.950 -0.958 0.000 2.236 335 F HA -0.220 4.360 4.527 0.087 0.000 0.302 335 F C 1.554 177.133 175.800 -0.368 0.000 1.073 335 F CA 0.479 58.161 58.000 -0.530 0.000 1.336 335 F CB -0.876 38.003 39.000 -0.201 0.000 1.040 335 F HN 0.407 nan 8.300 nan 0.000 0.507 336 W N 1.397 122.235 121.300 -0.771 0.000 2.421 336 W HA 0.043 4.759 4.660 0.093 0.000 0.270 336 W C 1.553 177.865 176.519 -0.346 0.000 1.233 336 W CA 0.972 58.013 57.345 -0.507 0.000 1.226 336 W CB -1.279 27.767 29.460 -0.689 0.000 1.121 336 W HN 0.107 nan 8.180 nan 0.000 0.579 337 E N 0.911 120.675 120.200 -0.727 0.000 2.268 337 E HA -0.177 4.227 4.350 0.089 0.000 0.195 337 E C 1.274 177.711 176.600 -0.271 0.000 0.995 337 E CA 1.269 57.344 56.400 -0.541 0.000 0.836 337 E CB -0.363 29.015 29.700 -0.536 0.000 0.763 337 E HN 0.351 nan 8.360 nan 0.000 0.491 338 D N 1.080 121.374 120.400 -0.177 0.000 2.310 338 D HA -0.096 4.597 4.640 0.089 0.000 0.212 338 D C 0.803 177.124 176.300 0.035 0.000 0.965 338 D CA 0.818 54.792 54.000 -0.044 0.000 0.879 338 D CB -0.028 40.778 40.800 0.009 0.000 0.921 338 D HN 0.117 nan 8.370 nan 0.000 0.510 339 D N -0.652 119.784 120.400 0.060 0.000 2.340 339 D HA 0.154 4.847 4.640 0.089 0.000 0.217 339 D C 1.417 177.680 176.300 -0.061 0.000 1.081 339 D CA 0.239 54.306 54.000 0.113 0.000 0.842 339 D CB 0.638 41.635 40.800 0.329 0.000 0.934 339 D HN 0.195 nan 8.370 nan 0.000 0.511 340 G N 1.307 110.041 108.800 -0.110 0.000 2.136 340 G HA2 -0.284 3.729 3.960 0.089 0.000 0.242 340 G HA3 -0.284 3.729 3.960 0.089 0.000 0.242 340 G C 0.268 175.026 174.900 -0.237 0.000 0.989 340 G CA -0.248 44.781 45.100 -0.119 0.000 0.682 340 G HN 0.361 nan 8.290 nan 0.000 0.522 341 I N 1.498 121.836 120.570 -0.387 0.000 2.342 341 I HA 0.395 4.618 4.170 0.089 0.000 0.291 341 I C 0.080 175.829 176.117 -0.614 0.000 1.010 341 I CA -0.625 60.419 61.300 -0.426 0.000 1.308 341 I CB 0.893 38.601 38.000 -0.486 0.000 1.400 341 I HN 0.080 nan 8.210 nan 0.000 0.488 342 H N 5.356 124.387 119.070 -0.065 0.000 2.974 342 H HA 0.396 5.005 4.556 0.089 0.000 0.285 342 H C 0.304 175.599 175.328 -0.055 0.000 1.227 342 H CA -0.191 55.846 56.048 -0.019 0.000 1.569 342 H CB 1.380 31.120 29.762 -0.036 0.000 1.648 342 H HN 0.910 nan 8.280 nan 0.000 0.521 343 G N 1.182 109.987 108.800 0.009 0.000 2.796 343 G HA2 0.219 4.232 3.960 0.089 0.000 0.571 343 G HA3 0.219 4.232 3.960 0.089 0.000 0.571 343 G C 0.224 175.090 174.900 -0.057 0.000 1.370 343 G CA -0.173 44.884 45.100 -0.071 0.000 0.856 343 G HN 1.338 nan 8.290 nan 0.000 0.538 344 G N -0.802 107.928 108.800 -0.115 0.000 2.615 344 G HA2 0.499 4.512 3.960 0.089 0.000 0.218 344 G HA3 0.499 4.512 3.960 0.089 0.000 0.218 344 G C -0.195 174.683 174.900 -0.037 0.000 1.339 344 G CA 0.993 46.050 45.100 -0.071 0.000 0.884 344 G HN 2.616 nan 8.290 nan 0.000 0.559 345 K N -1.827 118.519 120.400 -0.090 0.000 2.556 345 K HA 0.774 5.147 4.320 0.089 0.000 0.274 345 K C -0.850 175.713 176.600 -0.062 0.000 0.966 345 K CA -0.668 55.490 56.287 -0.215 0.000 0.865 345 K CB 1.623 33.656 32.500 -0.780 0.000 1.444 345 K HN 0.759 nan 8.250 nan 0.000 0.433 346 S N 0.481 116.180 115.700 -0.001 0.000 2.549 346 S HA 0.528 5.051 4.470 0.089 0.000 0.297 346 S C -0.964 173.567 174.600 -0.115 0.000 1.115 346 S CA -0.576 57.624 58.200 -0.001 0.000 1.059 346 S CB 1.721 65.042 63.200 0.201 0.000 1.046 346 S HN 0.548 nan 8.310 nan 0.000 0.506 347 T N 1.939 116.376 114.554 -0.196 0.000 2.841 347 T HA 0.698 5.101 4.350 0.089 0.000 0.283 347 T C -0.311 174.326 174.700 -0.105 0.000 1.000 347 T CA -0.494 61.462 62.100 -0.239 0.000 0.977 347 T CB 1.732 70.532 68.868 -0.112 0.000 0.979 347 T HN 0.565 nan 8.240 nan 0.000 0.446 348 T N 0.485 114.898 114.554 -0.235 0.000 2.843 348 T HA 0.414 4.817 4.350 0.089 0.000 0.302 348 T C -0.649 173.972 174.700 -0.133 0.000 1.232 348 T CA -0.730 61.341 62.100 -0.048 0.000 1.009 348 T CB 1.440 70.339 68.868 0.052 0.000 1.254 348 T HN 0.587 nan 8.240 nan 0.000 0.504 349 D N 1.555 121.933 120.400 -0.036 0.000 2.340 349 D HA 0.229 4.922 4.640 0.089 0.000 0.217 349 D C 0.768 177.020 176.300 -0.080 0.000 1.081 349 D CA -0.125 53.833 54.000 -0.070 0.000 0.842 349 D CB -0.242 40.535 40.800 -0.038 0.000 0.934 349 D HN 0.370 nan 8.370 nan 0.000 0.511 350 L N 0.201 121.400 121.223 -0.041 0.000 2.466 350 L HA 0.209 4.603 4.340 0.089 0.000 0.257 350 L C -1.096 175.680 176.870 -0.156 0.000 1.189 350 L CA -1.781 53.020 54.840 -0.064 0.000 0.813 350 L CB 0.543 42.605 42.059 0.005 0.000 1.118 350 L HN -0.245 nan 8.230 nan 0.000 0.471 351 P HA -0.159 nan 4.420 nan 0.000 0.217 351 P C 1.382 178.706 177.300 0.040 0.000 1.148 351 P CA 1.175 64.061 63.100 -0.357 0.000 0.834 351 P CB 0.212 31.525 31.700 -0.646 0.000 0.783 352 S N -1.468 114.293 115.700 0.102 0.000 2.419 352 S HA -0.151 4.373 4.470 0.089 0.000 0.233 352 S C 1.228 175.837 174.600 0.016 0.000 1.016 352 S CA 0.860 59.131 58.200 0.118 0.000 0.974 352 S CB -0.426 62.785 63.200 0.019 0.000 0.786 352 S HN 0.028 nan 8.310 nan 0.000 0.492 353 R N -1.008 119.417 120.500 -0.125 0.000 1.252 353 R HA -0.226 4.167 4.340 0.089 0.000 0.031 353 R C -0.505 175.324 176.300 -0.784 0.000 0.958 353 R CA 2.101 57.960 56.100 -0.402 0.000 1.965 353 R CB -1.473 28.693 30.300 -0.223 0.000 0.201 353 R HN 0.498 nan 8.270 nan 0.000 0.724 354 F N 0.492 120.427 119.950 -0.026 0.000 2.539 354 F HA 0.520 5.097 4.527 0.084 0.000 0.318 354 F C 0.174 175.920 175.800 -0.091 0.000 1.135 354 F CA -0.917 57.037 58.000 -0.076 0.000 0.915 354 F CB 1.628 40.619 39.000 -0.016 0.000 1.176 354 F HN -0.152 nan 8.300 nan 0.000 0.440 355 I N 4.022 124.524 120.570 -0.114 0.000 2.330 355 I HA 0.253 4.477 4.170 0.089 0.000 0.289 355 I C -0.848 174.896 176.117 -0.622 0.000 1.001 355 I CA -1.016 60.102 61.300 -0.302 0.000 1.193 355 I CB 0.856 38.661 38.000 -0.325 0.000 1.345 355 I HN 0.500 nan 8.210 nan 0.000 0.461 356 Y N 5.980 125.979 120.300 -0.502 0.000 2.330 356 Y HA 0.420 5.024 4.550 0.090 0.000 0.336 356 Y C -0.277 175.155 175.900 -0.781 0.000 1.036 356 Y CA -0.314 57.506 58.100 -0.467 0.000 1.125 356 Y CB 1.264 39.642 38.460 -0.137 0.000 1.194 356 Y HN 0.339 nan 8.280 nan 0.000 0.469 357 Y N 4.115 124.246 120.300 -0.282 0.000 2.361 357 Y HA 0.383 4.989 4.550 0.093 0.000 0.332 357 Y C -2.069 173.603 175.900 -0.380 0.000 1.101 357 Y CA -3.043 54.733 58.100 -0.541 0.000 1.137 357 Y CB 0.682 38.767 38.460 -0.624 0.000 1.207 357 Y HN 0.428 nan 8.280 nan 0.000 0.463 358 P HA -0.048 nan 4.420 nan 0.000 0.266 358 P C -0.403 176.742 177.300 -0.258 0.000 1.195 358 P CA 0.180 63.086 63.100 -0.323 0.000 0.768 358 P CB 0.992 32.437 31.700 -0.425 0.000 0.838 359 N N 0.737 119.270 118.700 -0.277 0.000 2.236 359 N HA 0.020 4.813 4.740 0.089 0.000 0.196 359 N C 0.507 176.002 175.510 -0.025 0.000 1.114 359 N CA 0.195 53.179 53.050 -0.111 0.000 0.859 359 N CB 0.160 38.611 38.487 -0.061 0.000 0.982 359 N HN 0.672 nan 8.380 nan 0.000 0.493 360 H N -1.457 117.563 119.070 -0.083 0.000 2.894 360 H HA 0.446 5.054 4.556 0.088 0.000 0.368 360 H C -0.910 174.255 175.328 -0.272 0.000 1.181 360 H CA -0.706 55.256 56.048 -0.143 0.000 1.146 360 H CB 0.951 30.623 29.762 -0.149 0.000 1.839 360 H HN -0.226 nan 8.280 nan 0.000 0.557 361 N N 0.447 119.070 118.700 -0.128 0.000 2.432 361 N HA 0.363 5.156 4.740 0.089 0.000 0.292 361 N C -1.112 174.286 175.510 -0.188 0.000 1.193 361 N CA -0.408 52.546 53.050 -0.161 0.000 0.878 361 N CB 2.045 40.523 38.487 -0.015 0.000 1.252 361 N HN 0.407 nan 8.380 nan 0.000 0.520 362 F N -0.025 120.015 119.950 0.150 0.000 2.507 362 F HA 0.215 4.794 4.527 0.087 0.000 0.325 362 F C 1.806 177.680 175.800 0.124 0.000 1.116 362 F CA -0.765 57.333 58.000 0.164 0.000 0.930 362 F CB 1.828 40.943 39.000 0.191 0.000 1.146 362 F HN 0.376 nan 8.300 nan 0.000 0.447 363 T N 0.790 115.537 114.554 0.322 0.000 2.653 363 T HA -0.319 4.084 4.350 0.089 0.000 0.267 363 T C 1.515 176.315 174.700 0.167 0.000 1.037 363 T CA 2.371 64.589 62.100 0.197 0.000 1.159 363 T CB -0.416 68.551 68.868 0.165 0.000 0.859 363 T HN 0.653 nan 8.240 nan 0.000 0.449 364 N N 1.119 119.933 118.700 0.190 0.000 2.575 364 N HA 0.196 4.989 4.740 0.089 0.000 0.192 364 N C 1.220 176.812 175.510 0.137 0.000 1.200 364 N CA 0.894 54.034 53.050 0.150 0.000 0.897 364 N CB -0.703 37.878 38.487 0.157 0.000 0.990 364 N HN 0.569 nan 8.380 nan 0.000 0.449 365 G N -1.438 107.452 108.800 0.149 0.000 2.159 365 G HA2 -0.279 3.734 3.960 0.089 0.000 0.256 365 G HA3 -0.279 3.734 3.960 0.089 0.000 0.256 365 G C -0.147 174.820 174.900 0.111 0.000 0.977 365 G CA 0.270 45.428 45.100 0.096 0.000 0.652 365 G HN 0.333 nan 8.290 nan 0.000 0.531 366 V N 0.583 120.619 119.914 0.205 0.000 2.715 366 V HA 0.598 4.771 4.120 0.089 0.000 0.299 366 V C 1.086 177.351 176.094 0.284 0.000 1.054 366 V CA 0.793 63.215 62.300 0.204 0.000 1.077 366 V CB 1.541 33.475 31.823 0.186 0.000 0.972 366 V HN 0.956 nan 8.190 nan 0.000 0.484 367 G N 3.095 112.023 108.800 0.213 0.000 2.617 367 G HA2 0.600 4.614 3.960 0.089 0.000 0.306 367 G HA3 0.600 4.614 3.960 0.089 0.000 0.306 367 G C -1.481 173.546 174.900 0.212 0.000 1.360 367 G CA -0.420 44.864 45.100 0.306 0.000 0.983 367 G HN 0.547 nan 8.290 nan 0.000 0.496 368 V N 3.486 123.449 119.914 0.081 0.000 2.384 368 V HA 0.497 4.670 4.120 0.089 0.000 0.287 368 V C 0.362 176.340 176.094 -0.193 0.000 1.020 368 V CA -0.641 61.625 62.300 -0.056 0.000 0.850 368 V CB 0.933 32.781 31.823 0.042 0.000 0.987 368 V HN 0.739 nan 8.190 nan 0.000 0.436 369 I N 3.147 123.526 120.570 -0.319 0.000 2.607 369 I HA 0.750 4.973 4.170 0.089 0.000 0.305 369 I C -0.750 175.148 176.117 -0.365 0.000 0.995 369 I CA -0.799 60.191 61.300 -0.515 0.000 1.148 369 I CB 1.921 39.465 38.000 -0.760 0.000 1.323 369 I HN 0.379 nan 8.210 nan 0.000 0.461 370 I N 3.421 123.750 120.570 -0.403 0.000 2.498 370 I HA 0.610 4.833 4.170 0.089 0.000 0.290 370 I C -0.170 175.769 176.117 -0.298 0.000 1.032 370 I CA -0.800 60.229 61.300 -0.451 0.000 1.073 370 I CB 2.058 39.768 38.000 -0.484 0.000 1.251 370 I HN 0.764 nan 8.210 nan 0.000 0.426 371 A N 5.577 128.202 122.820 -0.325 0.000 2.260 371 A HA 0.643 5.017 4.320 0.089 0.000 0.314 371 A C -1.465 176.078 177.584 -0.068 0.000 1.257 371 A CA -0.263 51.673 52.037 -0.167 0.000 0.871 371 A CB 0.467 19.322 19.000 -0.242 0.000 1.166 371 A HN 0.596 nan 8.150 nan 0.000 0.522 372 Y N 1.948 122.236 120.300 -0.019 0.000 2.346 372 Y HA 0.621 5.216 4.550 0.074 0.000 0.332 372 Y C 0.002 176.002 175.900 0.166 0.000 0.985 372 Y CA -1.106 57.002 58.100 0.014 0.000 1.112 372 Y CB 1.500 39.955 38.460 -0.008 0.000 1.170 372 Y HN 0.841 nan 8.280 nan 0.000 0.447 373 G N 5.981 114.849 108.800 0.113 0.000 2.574 373 G HA2 0.670 4.683 3.960 0.089 0.000 0.299 373 G HA3 0.670 4.683 3.960 0.089 0.000 0.299 373 G C -1.508 173.363 174.900 -0.050 0.000 1.298 373 G CA -1.005 44.101 45.100 0.009 0.000 0.952 373 G HN 0.864 nan 8.290 nan 0.000 0.477 374 I N -1.355 119.162 120.570 -0.088 0.000 3.002 374 I HA 0.901 5.124 4.170 0.089 0.000 0.310 374 I C 0.905 177.043 176.117 0.035 0.000 1.087 374 I CA -0.407 60.869 61.300 -0.040 0.000 1.017 374 I CB 1.899 39.797 38.000 -0.172 0.000 1.226 374 I HN 1.341 nan 8.210 nan 0.000 0.443 375 G N 2.850 111.694 108.800 0.074 0.000 2.582 375 G HA2 -0.301 3.712 3.960 0.089 0.000 0.288 375 G HA3 -0.301 3.712 3.960 0.089 0.000 0.288 375 G C 0.336 175.339 174.900 0.171 0.000 1.247 375 G CA 0.837 46.013 45.100 0.127 0.000 0.972 375 G HN 0.834 nan 8.290 nan 0.000 0.557 376 D N 0.754 121.270 120.400 0.194 0.000 2.265 376 D HA -0.021 4.672 4.640 0.089 0.000 0.208 376 D C 2.020 178.428 176.300 0.179 0.000 0.977 376 D CA 1.377 55.495 54.000 0.197 0.000 0.871 376 D CB -0.264 40.660 40.800 0.207 0.000 0.925 376 D HN 0.419 nan 8.370 nan 0.000 0.485 377 D N 0.158 120.645 120.400 0.145 0.000 2.144 377 D HA -0.081 4.613 4.640 0.089 0.000 0.200 377 D C 1.991 178.454 176.300 0.271 0.000 0.978 377 D CA 1.075 55.160 54.000 0.142 0.000 0.833 377 D CB -0.072 40.791 40.800 0.106 0.000 0.961 377 D HN 0.162 nan 8.370 nan 0.000 0.470 378 A N 1.198 124.176 122.820 0.264 0.000 1.897 378 A HA -0.134 4.239 4.320 0.089 0.000 0.215 378 A C 1.916 179.709 177.584 0.348 0.000 1.181 378 A CA 0.942 53.185 52.037 0.343 0.000 0.620 378 A CB -0.366 18.784 19.000 0.249 0.000 0.821 378 A HN 0.093 nan 8.150 nan 0.000 0.443 379 N N -0.715 118.136 118.700 0.252 0.000 2.348 379 N HA -0.155 4.638 4.740 0.089 0.000 0.185 379 N C 1.270 176.880 175.510 0.165 0.000 1.019 379 N CA 1.162 54.329 53.050 0.195 0.000 0.880 379 N CB -0.617 37.969 38.487 0.166 0.000 0.965 379 N HN 0.556 nan 8.380 nan 0.000 0.437 380 F N 0.785 120.742 119.950 0.013 0.000 2.126 380 F HA -0.161 4.414 4.527 0.081 0.000 0.299 380 F C 1.511 177.183 175.800 -0.213 0.000 1.096 380 F CA 1.422 59.322 58.000 -0.167 0.000 1.255 380 F CB -0.316 38.463 39.000 -0.369 0.000 0.997 380 F HN -0.091 nan 8.300 nan 0.000 0.479 381 F N -0.180 119.836 119.950 0.111 0.000 2.743 381 F HA 0.028 4.599 4.527 0.073 0.000 0.297 381 F C 2.369 178.153 175.800 -0.027 0.000 1.131 381 F CA 0.588 58.594 58.000 0.010 0.000 1.426 381 F CB -0.895 38.154 39.000 0.081 0.000 1.116 381 F HN 0.012 nan 8.300 nan 0.000 0.583 382 Q N 1.035 120.928 119.800 0.154 0.000 2.118 382 Q HA -0.271 4.122 4.340 0.089 0.000 0.211 382 Q C 2.164 178.191 176.000 0.045 0.000 0.998 382 Q CA 2.207 58.067 55.803 0.096 0.000 0.872 382 Q CB -0.215 28.570 28.738 0.078 0.000 0.925 382 Q HN 0.409 nan 8.270 nan 0.000 0.414 383 A N -0.445 122.371 122.820 -0.007 0.000 2.251 383 A HA 0.214 4.587 4.320 0.089 0.000 0.209 383 A C 0.424 177.999 177.584 -0.016 0.000 1.187 383 A CA -0.159 51.867 52.037 -0.019 0.000 0.823 383 A CB 0.079 19.051 19.000 -0.047 0.000 0.846 383 A HN 0.282 nan 8.150 nan 0.000 0.486 384 L N 1.560 122.780 121.223 -0.005 0.000 2.350 384 L HA 0.293 4.687 4.340 0.089 0.000 0.275 384 L C -0.019 176.891 176.870 0.066 0.000 1.099 384 L CA -1.005 53.845 54.840 0.017 0.000 0.808 384 L CB 0.844 42.914 42.059 0.019 0.000 1.149 384 L HN 0.381 nan 8.230 nan 0.000 0.442 385 D N 0.858 121.302 120.400 0.073 0.000 2.384 385 D HA -0.061 4.632 4.640 0.089 0.000 0.244 385 D C 0.934 177.327 176.300 0.155 0.000 1.251 385 D CA -0.275 53.794 54.000 0.114 0.000 0.961 385 D CB 0.538 41.404 40.800 0.109 0.000 1.116 385 D HN 0.404 nan 8.370 nan 0.000 0.484 386 F N 0.580 120.555 119.950 0.041 0.000 2.043 386 F HA -0.273 4.306 4.527 0.086 0.000 0.297 386 F C 2.141 177.981 175.800 0.067 0.000 1.118 386 F CA 1.991 60.017 58.000 0.043 0.000 1.202 386 F CB -0.049 38.974 39.000 0.039 0.000 0.965 386 F HN 0.146 nan 8.300 nan 0.000 0.482 387 K N 0.102 120.685 120.400 0.305 0.000 2.063 387 K HA -0.181 4.192 4.320 0.089 0.000 0.208 387 K C 1.739 178.414 176.600 0.125 0.000 1.048 387 K CA 1.756 58.172 56.287 0.216 0.000 0.928 387 K CB -0.895 31.728 32.500 0.204 0.000 0.713 387 K HN 0.363 nan 8.250 nan 0.000 0.442 388 D N 0.548 121.013 120.400 0.109 0.000 2.144 388 D HA -0.100 4.593 4.640 0.089 0.000 0.200 388 D C 2.092 178.465 176.300 0.122 0.000 0.978 388 D CA 0.717 54.778 54.000 0.101 0.000 0.833 388 D CB -0.414 40.433 40.800 0.078 0.000 0.961 388 D HN 0.119 nan 8.370 nan 0.000 0.470 389 C N 1.109 120.466 119.300 0.095 0.000 2.429 389 C HA -0.031 4.483 4.460 0.089 0.000 0.277 389 C C 2.927 177.911 174.990 -0.010 0.000 1.262 389 C CA 0.813 59.912 59.018 0.135 0.000 1.733 389 C CB -0.968 26.740 27.740 -0.053 0.000 2.010 389 C HN 0.367 nan 8.230 nan 0.000 0.483 390 A N 0.397 123.132 122.820 -0.143 0.000 1.902 390 A HA -0.245 4.128 4.320 0.089 0.000 0.217 390 A C 1.816 179.412 177.584 0.020 0.000 1.181 390 A CA 2.329 54.249 52.037 -0.195 0.000 0.623 390 A CB -0.788 18.126 19.000 -0.144 0.000 0.818 390 A HN 0.597 nan 8.150 nan 0.000 0.443 391 D N -0.199 120.308 120.400 0.179 0.000 2.123 391 D HA -0.146 4.547 4.640 0.089 0.000 0.196 391 D C 1.687 178.109 176.300 0.203 0.000 0.992 391 D CA 1.481 55.635 54.000 0.258 0.000 0.833 391 D CB -0.216 40.688 40.800 0.173 0.000 0.954 391 D HN 0.507 nan 8.370 nan 0.000 0.455 392 I N -0.466 120.211 120.570 0.179 0.000 2.179 392 I HA -0.246 3.978 4.170 0.089 0.000 0.242 392 I C 2.355 178.551 176.117 0.131 0.000 1.088 392 I CA 0.599 62.016 61.300 0.195 0.000 1.357 392 I CB -0.179 38.035 38.000 0.357 0.000 1.051 392 I HN -0.002 nan 8.210 nan 0.000 0.409 393 V N 0.438 120.379 119.914 0.046 0.000 2.343 393 V HA -0.292 3.881 4.120 0.089 0.000 0.247 393 V C 2.229 178.277 176.094 -0.077 0.000 1.051 393 V CA 1.966 64.213 62.300 -0.088 0.000 1.036 393 V CB -0.730 30.920 31.823 -0.289 0.000 0.654 393 V HN 0.278 nan 8.190 nan 0.000 0.451 394 F N 0.477 120.430 119.950 0.005 0.000 2.134 394 F HA -0.167 4.416 4.527 0.092 0.000 0.299 394 F C 2.516 178.297 175.800 -0.030 0.000 1.097 394 F CA 1.567 59.560 58.000 -0.012 0.000 1.264 394 F CB -0.370 38.620 39.000 -0.017 0.000 1.001 394 F HN 0.201 nan 8.300 nan 0.000 0.479 395 N N 0.466 119.268 118.700 0.171 0.000 2.084 395 N HA -0.170 4.624 4.740 0.089 0.000 0.190 395 N C 1.362 176.869 175.510 -0.006 0.000 1.030 395 N CA 1.624 54.712 53.050 0.064 0.000 0.849 395 N CB -0.666 37.856 38.487 0.058 0.000 1.012 395 N HN 0.225 nan 8.380 nan 0.000 0.423 396 D N 0.830 121.227 120.400 -0.005 0.000 2.097 396 D HA -0.077 4.616 4.640 0.089 0.000 0.195 396 D C 2.187 178.430 176.300 -0.095 0.000 0.989 396 D CA 0.519 54.476 54.000 -0.072 0.000 0.827 396 D CB -0.415 40.367 40.800 -0.031 0.000 0.966 396 D HN 0.226 nan 8.370 nan 0.000 0.456 397 L N 0.415 121.645 121.223 0.013 0.000 2.083 397 L HA -0.154 4.240 4.340 0.089 0.000 0.209 397 L C 2.532 179.436 176.870 0.056 0.000 1.083 397 L CA 0.853 55.770 54.840 0.128 0.000 0.752 397 L CB -0.401 41.786 42.059 0.213 0.000 0.899 397 L HN 0.006 nan 8.230 nan 0.000 0.433 398 S N 0.071 115.758 115.700 -0.022 0.000 2.370 398 S HA -0.146 4.377 4.470 0.089 0.000 0.226 398 S C 1.953 176.448 174.600 -0.175 0.000 1.033 398 S CA 1.244 59.394 58.200 -0.082 0.000 1.011 398 S CB -0.105 63.051 63.200 -0.073 0.000 0.852 398 S HN 0.310 nan 8.310 nan 0.000 0.457 399 L N 0.541 121.587 121.223 -0.294 0.000 2.095 399 L HA 0.046 4.439 4.340 0.089 0.000 0.204 399 L C 2.363 178.781 176.870 -0.752 0.000 1.080 399 L CA 0.973 55.479 54.840 -0.557 0.000 0.759 399 L CB -0.465 41.101 42.059 -0.822 0.000 0.914 399 L HN 0.331 nan 8.230 nan 0.000 0.439 400 I N -0.786 119.393 120.570 -0.651 0.000 2.226 400 I HA -0.297 3.926 4.170 0.089 0.000 0.245 400 I C 2.032 177.682 176.117 -0.778 0.000 1.100 400 I CA 1.263 62.199 61.300 -0.606 0.000 1.374 400 I CB -0.298 37.514 38.000 -0.312 0.000 1.057 400 I HN 0.352 nan 8.210 nan 0.000 0.413 401 H N 0.300 119.188 119.070 -0.303 0.000 2.586 401 H HA 0.169 4.777 4.556 0.088 0.000 0.273 401 H C 0.197 175.392 175.328 -0.222 0.000 0.997 401 H CA -0.009 55.913 56.048 -0.210 0.000 1.177 401 H CB 0.378 30.255 29.762 0.191 0.000 1.471 401 H HN 0.342 nan 8.280 nan 0.000 0.538 402 Q N 0.934 120.607 119.800 -0.212 0.000 2.443 402 Q HA -0.173 4.221 4.340 0.089 0.000 0.337 402 Q C -1.133 174.827 176.000 -0.068 0.000 1.401 402 Q CA 0.218 55.927 55.803 -0.158 0.000 0.943 402 Q CB -1.092 27.538 28.738 -0.181 0.000 1.177 402 Q HN 0.420 nan 8.270 nan 0.000 0.394 403 L N 0.146 121.330 121.223 -0.065 0.000 2.388 403 L HA 0.620 5.013 4.340 0.089 0.000 0.264 403 L C -2.240 174.565 176.870 -0.108 0.000 0.998 403 L CA -2.435 52.364 54.840 -0.068 0.000 0.817 403 L CB 1.968 43.973 42.059 -0.089 0.000 1.338 403 L HN -0.014 nan 8.230 nan 0.000 0.414 404 P HA 0.021 nan 4.420 nan 0.000 0.265 404 P C 0.135 177.329 177.300 -0.176 0.000 1.193 404 P CA -0.060 62.962 63.100 -0.131 0.000 0.765 404 P CB 0.737 32.360 31.700 -0.128 0.000 0.823 405 K N 3.893 124.204 120.400 -0.149 0.000 2.074 405 K HA -0.232 4.142 4.320 0.089 0.000 0.209 405 K C 1.393 177.835 176.600 -0.264 0.000 1.048 405 K CA 1.707 57.897 56.287 -0.162 0.000 0.926 405 K CB -0.064 32.366 32.500 -0.116 0.000 0.713 405 K HN 0.269 nan 8.250 nan 0.000 0.444 406 K N 0.324 120.576 120.400 -0.248 0.000 2.103 406 K HA -0.166 4.207 4.320 0.089 0.000 0.207 406 K C 1.722 178.094 176.600 -0.379 0.000 1.048 406 K CA 1.779 57.896 56.287 -0.284 0.000 0.930 406 K CB -0.106 32.270 32.500 -0.207 0.000 0.716 406 K HN 0.239 nan 8.250 nan 0.000 0.444 407 D N 0.889 121.029 120.400 -0.432 0.000 2.097 407 D HA -0.118 4.575 4.640 0.089 0.000 0.195 407 D C 1.835 177.508 176.300 -1.045 0.000 0.989 407 D CA 1.034 54.580 54.000 -0.757 0.000 0.827 407 D CB -0.178 40.246 40.800 -0.626 0.000 0.966 407 D HN 0.162 nan 8.370 nan 0.000 0.456 408 I N 0.574 120.778 120.570 -0.610 0.000 2.286 408 I HA -0.249 3.975 4.170 0.089 0.000 0.248 408 I C 2.107 178.137 176.117 -0.146 0.000 1.115 408 I CA 1.009 62.118 61.300 -0.318 0.000 1.392 408 I CB -0.319 37.594 38.000 -0.144 0.000 1.065 408 I HN -0.004 nan 8.210 nan 0.000 0.418 409 Q N -0.285 119.257 119.800 -0.430 0.000 2.437 409 Q HA -0.140 4.254 4.340 0.089 0.000 0.210 409 Q C 2.252 178.119 176.000 -0.222 0.000 0.972 409 Q CA 1.247 56.708 55.803 -0.570 0.000 0.903 409 Q CB 0.013 28.305 28.738 -0.743 0.000 0.967 409 Q HN 0.395 nan 8.270 nan 0.000 0.486 410 S N -0.768 114.782 115.700 -0.250 0.000 2.460 410 S HA 0.010 4.533 4.470 0.089 0.000 0.226 410 S C 1.343 175.995 174.600 0.088 0.000 1.057 410 S CA 0.055 58.177 58.200 -0.131 0.000 0.948 410 S CB 0.089 63.141 63.200 -0.248 0.000 0.822 410 S HN 0.266 nan 8.310 nan 0.000 0.512 411 F N 2.186 122.186 119.950 0.083 0.000 2.234 411 F HA 0.228 4.808 4.527 0.088 0.000 0.299 411 F C 1.361 177.298 175.800 0.228 0.000 1.087 411 F CA -0.770 57.319 58.000 0.149 0.000 1.340 411 F CB -1.042 38.075 39.000 0.193 0.000 1.031 411 F HN 0.251 nan 8.300 nan 0.000 0.500 412 c N -1.972 116.904 118.600 0.459 0.000 3.044 412 c HA 0.728 5.351 4.570 0.089 0.000 0.315 412 c C -0.808 173.578 174.090 0.493 0.000 1.320 412 c CA -1.247 55.338 56.329 0.428 0.000 1.582 412 c CB 1.378 44.155 42.510 0.445 0.000 2.039 412 c HN 0.363 nan 8.230 nan 0.000 0.466 413 Y N -1.835 118.642 120.300 0.294 0.000 2.544 413 Y HA 0.676 5.280 4.550 0.090 0.000 0.342 413 Y C -3.328 172.707 175.900 0.224 0.000 1.062 413 Y CA -2.865 55.425 58.100 0.318 0.000 1.023 413 Y CB 0.559 39.152 38.460 0.223 0.000 1.308 413 Y HN 0.408 nan 8.280 nan 0.000 0.457 414 P HA 0.132 nan 4.420 nan 0.000 0.269 414 P C 0.336 177.801 177.300 0.276 0.000 1.263 414 P CA 0.270 63.408 63.100 0.063 0.000 0.813 414 P CB 1.194 32.913 31.700 0.030 0.000 0.868 415 S N 2.346 118.026 115.700 -0.034 0.000 2.441 415 S HA 0.173 4.696 4.470 0.089 0.000 0.224 415 S C 0.577 175.291 174.600 0.189 0.000 1.043 415 S CA 0.304 58.570 58.200 0.110 0.000 0.948 415 S CB -0.053 63.047 63.200 -0.167 0.000 0.810 415 S HN 0.214 nan 8.310 nan 0.000 0.504 416 V N 1.120 121.116 119.914 0.137 0.000 3.048 416 V HA 0.541 4.714 4.120 0.089 0.000 0.303 416 V C -1.328 174.892 176.094 0.209 0.000 1.214 416 V CA -0.846 61.485 62.300 0.052 0.000 0.984 416 V CB 1.971 33.533 31.823 -0.434 0.000 1.054 416 V HN 0.376 nan 8.190 nan 0.000 0.430 417 I N 2.782 123.476 120.570 0.205 0.000 2.512 417 I HA 0.498 4.721 4.170 0.089 0.000 0.287 417 I C -1.105 175.030 176.117 0.030 0.000 1.069 417 I CA -0.548 60.795 61.300 0.072 0.000 1.056 417 I CB 2.217 40.166 38.000 -0.085 0.000 1.229 417 I HN 0.642 nan 8.210 nan 0.000 0.429 418 Q N 6.502 126.302 119.800 -0.000 0.000 2.381 418 Q HA 0.363 4.757 4.340 0.089 0.000 0.263 418 Q C -1.368 174.485 176.000 -0.246 0.000 1.030 418 Q CA -0.444 55.235 55.803 -0.208 0.000 0.772 418 Q CB 1.236 29.818 28.738 -0.260 0.000 1.232 418 Q HN 0.393 nan 8.270 nan 0.000 0.476 419 K N 3.761 124.023 120.400 -0.230 0.000 2.300 419 K HA 0.149 4.523 4.320 0.089 0.000 0.264 419 K C -0.146 176.377 176.600 -0.128 0.000 1.083 419 K CA -0.232 56.002 56.287 -0.089 0.000 0.958 419 K CB 0.505 32.997 32.500 -0.013 0.000 1.318 419 K HN 0.701 nan 8.250 nan 0.000 0.448 420 W N 0.994 122.336 121.300 0.070 0.000 2.350 420 W HA -0.178 4.495 4.660 0.022 0.000 0.289 420 W C 1.879 178.420 176.519 0.037 0.000 1.215 420 W CA 0.844 58.224 57.345 0.057 0.000 1.236 420 W CB 0.077 29.577 29.460 0.066 0.000 1.130 420 W HN 0.464 nan 8.180 nan 0.000 0.541 421 S N 0.230 116.064 115.700 0.224 0.000 2.469 421 S HA -0.068 4.455 4.470 0.089 0.000 0.238 421 S C 1.463 176.103 174.600 0.066 0.000 0.998 421 S CA 0.742 59.021 58.200 0.131 0.000 0.957 421 S CB -0.278 62.991 63.200 0.115 0.000 0.764 421 S HN 0.220 nan 8.310 nan 0.000 0.514 422 L N 0.823 122.070 121.223 0.040 0.000 2.667 422 L HA 0.259 4.652 4.340 0.089 0.000 0.232 422 L C 0.207 177.053 176.870 -0.039 0.000 1.138 422 L CA -0.141 54.694 54.840 -0.008 0.000 0.921 422 L CB -0.202 41.846 42.059 -0.018 0.000 1.180 422 L HN 0.120 nan 8.230 nan 0.000 0.487 423 D N 1.316 121.713 120.400 -0.005 0.000 2.371 423 D HA -0.019 4.674 4.640 0.089 0.000 0.256 423 D C 1.488 177.760 176.300 -0.045 0.000 1.193 423 D CA -0.066 53.927 54.000 -0.012 0.000 0.881 423 D CB 0.988 41.884 40.800 0.159 0.000 1.143 423 D HN 0.178 nan 8.370 nan 0.000 0.473 424 K N 2.383 122.675 120.400 -0.180 0.000 2.286 424 K HA -0.253 4.120 4.320 0.089 0.000 0.203 424 K C 0.733 177.102 176.600 -0.384 0.000 1.045 424 K CA 1.425 57.508 56.287 -0.339 0.000 0.935 424 K CB -0.208 31.963 32.500 -0.548 0.000 0.737 424 K HN 0.576 nan 8.250 nan 0.000 0.460 425 Y N 0.205 120.536 120.300 0.052 0.000 2.464 425 Y HA 0.256 4.860 4.550 0.090 0.000 0.288 425 Y C 2.736 178.666 175.900 0.050 0.000 1.133 425 Y CA 0.084 58.217 58.100 0.055 0.000 1.223 425 Y CB 0.118 38.622 38.460 0.073 0.000 1.187 425 Y HN 0.118 nan 8.280 nan 0.000 0.539 426 A N 0.328 123.281 122.820 0.221 0.000 1.898 426 A HA -0.136 4.237 4.320 0.089 0.000 0.216 426 A C 1.536 179.106 177.584 -0.023 0.000 1.181 426 A CA 1.666 53.783 52.037 0.133 0.000 0.620 426 A CB -0.667 18.469 19.000 0.227 0.000 0.819 426 A HN 0.554 nan 8.150 nan 0.000 0.442 427 M N -2.997 116.595 119.600 -0.014 0.000 2.856 427 M HA -0.204 4.329 4.480 0.089 0.000 0.189 427 M C 0.415 176.606 176.300 -0.183 0.000 0.612 427 M CA 0.725 55.969 55.300 -0.093 0.000 0.673 427 M CB -2.208 30.320 32.600 -0.120 0.000 2.440 427 M HN 0.907 nan 8.290 nan 0.000 0.437 428 G N -1.718 106.998 108.800 -0.141 0.000 2.489 428 G HA2 0.543 4.557 3.960 0.089 0.000 0.291 428 G HA3 0.543 4.557 3.960 0.089 0.000 0.291 428 G C 0.001 174.957 174.900 0.093 0.000 1.487 428 G CA -0.298 44.711 45.100 -0.151 0.000 0.795 428 G HN 0.263 nan 8.290 nan 0.000 0.513 429 G N -0.871 108.056 108.800 0.212 0.000 2.670 429 G HA2 0.433 4.446 3.960 0.089 0.000 0.219 429 G HA3 0.433 4.446 3.960 0.089 0.000 0.219 429 G C 0.325 175.317 174.900 0.154 0.000 1.342 429 G CA 0.288 45.517 45.100 0.216 0.000 0.902 429 G HN 0.695 nan 8.290 nan 0.000 0.553 430 I N 0.926 121.578 120.570 0.136 0.000 2.498 430 I HA 0.241 4.465 4.170 0.089 0.000 0.290 430 I C -0.470 175.559 176.117 -0.146 0.000 1.032 430 I CA -0.640 60.661 61.300 0.003 0.000 1.073 430 I CB 2.389 40.334 38.000 -0.091 0.000 1.251 430 I HN -0.016 nan 8.210 nan 0.000 0.426 431 T N 4.137 118.440 114.554 -0.418 0.000 2.822 431 T HA 0.073 4.476 4.350 0.089 0.000 0.288 431 T C 0.054 174.473 174.700 -0.468 0.000 0.991 431 T CA 0.487 62.044 62.100 -0.906 0.000 1.176 431 T CB -0.165 68.166 68.868 -0.896 0.000 0.951 431 T HN 0.579 nan 8.240 nan 0.000 0.526 432 T N 4.693 119.083 114.554 -0.273 0.000 3.078 432 T HA 0.317 4.720 4.350 0.089 0.000 0.328 432 T C -0.077 174.817 174.700 0.324 0.000 0.987 432 T CA -0.534 61.605 62.100 0.066 0.000 1.049 432 T CB 0.155 69.098 68.868 0.125 0.000 1.011 432 T HN 0.471 nan 8.240 nan 0.000 0.463 433 F N 3.275 123.235 119.950 0.016 0.000 2.538 433 F HA 0.204 4.777 4.527 0.077 0.000 0.371 433 F C 1.835 177.734 175.800 0.165 0.000 1.087 433 F CA -0.688 57.310 58.000 -0.003 0.000 1.250 433 F CB 0.823 39.587 39.000 -0.393 0.000 1.110 433 F HN 0.443 nan 8.300 nan 0.000 0.570 434 T N 1.840 116.580 114.554 0.310 0.000 2.824 434 T HA 0.302 4.705 4.350 0.089 0.000 0.277 434 T C -2.652 172.216 174.700 0.279 0.000 0.975 434 T CA -2.366 59.890 62.100 0.260 0.000 0.966 434 T CB 1.102 70.059 68.868 0.150 0.000 1.054 434 T HN 0.172 nan 8.240 nan 0.000 0.533 435 P HA 0.038 nan 4.420 nan 0.000 0.263 435 P C -0.314 177.180 177.300 0.323 0.000 1.175 435 P CA 0.523 63.783 63.100 0.266 0.000 0.761 435 P CB -0.259 31.600 31.700 0.266 0.000 0.794 436 Y N -0.461 119.907 120.300 0.113 0.000 4.894 436 Y HA -0.327 4.274 4.550 0.086 0.000 0.270 436 Y C 1.868 177.730 175.900 -0.064 0.000 0.930 436 Y CA 1.358 59.462 58.100 0.007 0.000 1.814 436 Y CB -2.180 36.209 38.460 -0.118 0.000 1.235 436 Y HN 0.460 nan 8.280 nan 0.000 0.480 437 Q N -0.563 119.282 119.800 0.074 0.000 2.167 437 Q HA -0.108 4.286 4.340 0.089 0.000 0.202 437 Q C 1.627 177.540 176.000 -0.145 0.000 0.970 437 Q CA 1.666 57.349 55.803 -0.199 0.000 0.855 437 Q CB -0.275 28.240 28.738 -0.372 0.000 0.911 437 Q HN 0.611 nan 8.270 nan 0.000 0.438 438 F N 1.849 121.959 119.950 0.267 0.000 2.075 438 F HA -0.237 4.347 4.527 0.095 0.000 0.297 438 F C 2.737 178.663 175.800 0.210 0.000 1.113 438 F CA 1.720 59.975 58.000 0.424 0.000 1.218 438 F CB -0.186 39.038 39.000 0.373 0.000 0.984 438 F HN 0.150 nan 8.300 nan 0.000 0.472 439 Q N -1.081 118.909 119.800 0.316 0.000 2.230 439 Q HA -0.215 4.178 4.340 0.089 0.000 0.202 439 Q C 1.621 177.699 176.000 0.130 0.000 0.963 439 Q CA 1.798 57.716 55.803 0.190 0.000 0.866 439 Q CB -0.659 28.159 28.738 0.133 0.000 0.931 439 Q HN 0.474 nan 8.270 nan 0.000 0.452 440 H N -0.401 118.596 119.070 -0.122 0.000 2.465 440 H HA 0.168 4.776 4.556 0.087 0.000 0.289 440 H C 0.702 175.842 175.328 -0.315 0.000 1.022 440 H CA 0.915 56.758 56.048 -0.341 0.000 1.340 440 H CB 0.197 29.547 29.762 -0.686 0.000 1.437 440 H HN 0.283 nan 8.280 nan 0.000 0.539 441 F N -1.471 118.404 119.950 -0.125 0.000 2.727 441 F HA 0.139 4.720 4.527 0.090 0.000 0.302 441 F C 2.343 178.108 175.800 -0.059 0.000 1.107 441 F CA -0.069 57.797 58.000 -0.222 0.000 1.277 441 F CB 0.427 39.209 39.000 -0.365 0.000 1.079 441 F HN -0.009 nan 8.300 nan 0.000 0.594 442 S N 0.672 116.525 115.700 0.255 0.000 2.359 442 S HA -0.223 4.301 4.470 0.089 0.000 0.223 442 S C 1.482 176.201 174.600 0.198 0.000 1.039 442 S CA 1.952 60.341 58.200 0.315 0.000 1.042 442 S CB -0.325 63.098 63.200 0.372 0.000 0.915 442 S HN 0.333 nan 8.310 nan 0.000 0.439 443 D N 0.982 121.465 120.400 0.139 0.000 2.117 443 D HA -0.028 4.665 4.640 0.089 0.000 0.197 443 D C -0.655 175.678 176.300 0.054 0.000 0.987 443 D CA 1.109 55.163 54.000 0.091 0.000 0.829 443 D CB -1.802 39.040 40.800 0.070 0.000 0.961 443 D HN 0.329 nan 8.370 nan 0.000 0.460 444 P HA -0.049 nan 4.420 nan 0.000 0.218 444 P C 1.671 178.937 177.300 -0.056 0.000 1.149 444 P CA 0.730 63.818 63.100 -0.021 0.000 0.817 444 P CB 0.031 31.716 31.700 -0.025 0.000 0.785 445 L N -1.134 120.099 121.223 0.017 0.000 2.072 445 L HA -0.096 4.297 4.340 0.089 0.000 0.205 445 L C 2.398 179.281 176.870 0.023 0.000 1.079 445 L CA 2.064 56.937 54.840 0.055 0.000 0.752 445 L CB -1.494 40.706 42.059 0.236 0.000 0.906 445 L HN 0.120 nan 8.230 nan 0.000 0.436 446 T N -2.452 112.136 114.554 0.056 0.000 3.043 446 T HA 0.200 4.603 4.350 0.089 0.000 0.263 446 T C 0.986 175.737 174.700 0.085 0.000 1.094 446 T CA 0.260 62.401 62.100 0.069 0.000 1.127 446 T CB -0.225 68.693 68.868 0.084 0.000 0.905 446 T HN 0.188 nan 8.240 nan 0.000 0.490 447 A N 2.427 125.271 122.820 0.039 0.000 2.498 447 A HA 0.516 4.890 4.320 0.089 0.000 0.239 447 A C 0.848 178.469 177.584 0.061 0.000 1.068 447 A CA -0.215 51.841 52.037 0.031 0.000 0.766 447 A CB -0.037 18.960 19.000 -0.006 0.000 1.003 447 A HN 0.721 nan 8.150 nan 0.000 0.497 448 S N 1.442 117.141 115.700 -0.003 0.000 2.672 448 S HA 0.560 5.083 4.470 0.089 0.000 0.276 448 S C -0.293 174.258 174.600 -0.081 0.000 1.207 448 S CA -0.560 57.563 58.200 -0.127 0.000 1.002 448 S CB 1.245 64.033 63.200 -0.687 0.000 0.998 448 S HN 0.803 nan 8.310 nan 0.000 0.542 449 Q N 0.531 120.299 119.800 -0.054 0.000 2.414 449 Q HA 0.495 4.888 4.340 0.089 0.000 0.256 449 Q C 0.555 176.539 176.000 -0.026 0.000 0.974 449 Q CA 0.162 55.959 55.803 -0.010 0.000 0.723 449 Q CB 0.390 29.160 28.738 0.053 0.000 1.281 449 Q HN 1.317 nan 8.270 nan 0.000 0.470 450 G N 3.316 112.095 108.800 -0.034 0.000 2.565 450 G HA2 -0.383 3.630 3.960 0.089 0.000 0.295 450 G HA3 -0.383 3.630 3.960 0.089 0.000 0.295 450 G C 0.287 175.206 174.900 0.031 0.000 1.165 450 G CA 0.328 45.436 45.100 0.013 0.000 0.977 450 G HN 0.669 nan 8.290 nan 0.000 0.546 451 R N 0.129 120.691 120.500 0.103 0.000 2.359 451 R HA 0.398 4.792 4.340 0.089 0.000 0.231 451 R C 0.471 176.951 176.300 0.300 0.000 0.913 451 R CA 0.008 56.277 56.100 0.280 0.000 1.075 451 R CB 0.115 30.471 30.300 0.093 0.000 1.087 451 R HN 0.423 nan 8.270 nan 0.000 0.515 452 I N 1.308 121.923 120.570 0.076 0.000 2.312 452 I HA 0.231 4.455 4.170 0.089 0.000 0.290 452 I C -0.641 175.363 176.117 -0.187 0.000 1.008 452 I CA -0.750 60.558 61.300 0.014 0.000 1.226 452 I CB 0.678 38.700 38.000 0.036 0.000 1.371 452 I HN -0.084 nan 8.210 nan 0.000 0.468 453 Y N 5.584 125.764 120.300 -0.199 0.000 2.567 453 Y HA 0.621 5.223 4.550 0.088 0.000 0.333 453 Y C -0.452 175.188 175.900 -0.432 0.000 1.106 453 Y CA -0.853 57.168 58.100 -0.133 0.000 1.157 453 Y CB 1.471 39.899 38.460 -0.054 0.000 1.277 453 Y HN 0.264 nan 8.280 nan 0.000 0.490 454 F N 0.441 120.494 119.950 0.171 0.000 2.565 454 F HA 0.805 5.384 4.527 0.087 0.000 0.313 454 F C -0.072 175.739 175.800 0.019 0.000 1.091 454 F CA -0.850 57.212 58.000 0.103 0.000 0.915 454 F CB 1.886 40.943 39.000 0.094 0.000 1.208 454 F HN 0.532 nan 8.300 nan 0.000 0.453 455 A N 1.283 124.177 122.820 0.125 0.000 2.569 455 A HA 1.001 5.374 4.320 0.089 0.000 0.290 455 A C -0.379 177.161 177.584 -0.074 0.000 1.136 455 A CA -0.369 51.662 52.037 -0.010 0.000 0.710 455 A CB 1.720 20.717 19.000 -0.005 0.000 1.303 455 A HN 1.729 nan 8.150 nan 0.000 0.413 456 G N -0.843 107.888 108.800 -0.114 0.000 2.362 456 G HA2 0.266 4.279 3.960 0.089 0.000 0.656 456 G HA3 0.266 4.279 3.960 0.089 0.000 0.656 456 G C 0.312 175.146 174.900 -0.110 0.000 1.376 456 G CA 0.376 45.436 45.100 -0.067 0.000 0.971 456 G HN 1.161 nan 8.290 nan 0.000 0.636 457 E N -0.693 119.522 120.200 0.025 0.000 2.086 457 E HA -0.306 4.098 4.350 0.089 0.000 0.200 457 E C 2.097 178.740 176.600 0.072 0.000 1.012 457 E CA 2.653 59.090 56.400 0.063 0.000 0.812 457 E CB -0.312 29.440 29.700 0.087 0.000 0.743 457 E HN 0.866 nan 8.360 nan 0.000 0.453 458 Y N 0.247 120.573 120.300 0.043 0.000 2.483 458 Y HA -0.058 4.548 4.550 0.092 0.000 0.291 458 Y C 2.176 178.160 175.900 0.140 0.000 1.143 458 Y CA 1.382 59.476 58.100 -0.010 0.000 1.289 458 Y CB -0.833 37.657 38.460 0.050 0.000 0.983 458 Y HN 0.059 nan 8.280 nan 0.000 0.556 459 T N -2.049 112.246 114.554 -0.431 0.000 3.060 459 T HA 0.534 4.937 4.350 0.089 0.000 0.249 459 T C 0.885 175.559 174.700 -0.044 0.000 1.079 459 T CA 0.017 61.975 62.100 -0.237 0.000 1.013 459 T CB -0.504 68.151 68.868 -0.355 0.000 0.975 459 T HN 0.477 nan 8.240 nan 0.000 0.518 460 A N 1.246 124.059 122.820 -0.010 0.000 2.332 460 A HA 0.416 4.789 4.320 0.089 0.000 0.258 460 A C 1.361 178.943 177.584 -0.004 0.000 1.087 460 A CA -0.489 51.547 52.037 -0.002 0.000 0.802 460 A CB 0.359 19.364 19.000 0.008 0.000 1.042 460 A HN 0.432 nan 8.150 nan 0.000 0.489 461 Q N -0.382 119.399 119.800 -0.031 0.000 2.224 461 Q HA 0.047 4.441 4.340 0.089 0.000 0.203 461 Q C 0.557 176.467 176.000 -0.151 0.000 0.970 461 Q CA 1.245 57.023 55.803 -0.042 0.000 0.865 461 Q CB -0.034 28.694 28.738 -0.017 0.000 0.922 461 Q HN 0.785 nan 8.270 nan 0.000 0.445 462 A N 0.507 123.230 122.820 -0.162 0.000 2.386 462 A HA 0.519 4.892 4.320 0.089 0.000 0.311 462 A C -1.288 176.233 177.584 -0.106 0.000 1.068 462 A CA -0.799 51.120 52.037 -0.196 0.000 0.743 462 A CB 0.809 19.768 19.000 -0.068 0.000 1.258 462 A HN 0.134 nan 8.150 nan 0.000 0.429 463 H N 0.287 119.389 119.070 0.053 0.000 2.463 463 H HA 0.550 5.164 4.556 0.098 0.000 0.332 463 H C 1.118 176.485 175.328 0.064 0.000 1.127 463 H CA 0.208 56.264 56.048 0.013 0.000 1.238 463 H CB 1.554 31.260 29.762 -0.093 0.000 1.478 463 H HN 1.524 nan 8.280 nan 0.000 0.499 464 G N 1.538 110.362 108.800 0.039 0.000 2.132 464 G HA2 -0.220 3.793 3.960 0.089 0.000 0.234 464 G HA3 -0.220 3.793 3.960 0.089 0.000 0.234 464 G C -0.718 173.786 174.900 -0.661 0.000 0.989 464 G CA -0.292 44.637 45.100 -0.284 0.000 0.676 464 G HN 0.571 nan 8.290 nan 0.000 0.522 465 W N -0.985 120.378 121.300 0.104 0.000 2.900 465 W HA 0.663 5.386 4.660 0.106 0.000 0.336 465 W C 1.236 177.765 176.519 0.017 0.000 1.064 465 W CA -1.180 56.223 57.345 0.095 0.000 1.237 465 W CB 0.738 30.270 29.460 0.121 0.000 1.391 465 W HN -0.056 nan 8.180 nan 0.000 0.468 466 I N 1.027 121.748 120.570 0.251 0.000 2.194 466 I HA -0.332 3.891 4.170 0.089 0.000 0.246 466 I C 2.002 178.181 176.117 0.102 0.000 1.093 466 I CA 1.877 63.257 61.300 0.133 0.000 1.355 466 I CB -0.206 37.872 38.000 0.129 0.000 1.046 466 I HN 0.575 nan 8.210 nan 0.000 0.413 467 D N 0.185 120.645 120.400 0.100 0.000 2.092 467 D HA -0.233 4.460 4.640 0.089 0.000 0.193 467 D C 2.312 178.587 176.300 -0.042 0.000 0.994 467 D CA 1.814 55.797 54.000 -0.029 0.000 0.828 467 D CB 0.027 40.612 40.800 -0.359 0.000 0.963 467 D HN 0.101 nan 8.370 nan 0.000 0.450 468 S N -1.686 113.974 115.700 -0.066 0.000 2.383 468 S HA -0.120 4.404 4.470 0.089 0.000 0.227 468 S C 1.949 176.536 174.600 -0.022 0.000 1.026 468 S CA 1.686 59.864 58.200 -0.037 0.000 0.981 468 S CB -0.511 62.680 63.200 -0.014 0.000 0.818 468 S HN 0.324 nan 8.310 nan 0.000 0.472 469 T N 2.391 116.952 114.554 0.011 0.000 2.746 469 T HA 0.017 4.420 4.350 0.089 0.000 0.267 469 T C 1.680 176.358 174.700 -0.037 0.000 1.039 469 T CA 1.449 63.546 62.100 -0.005 0.000 1.142 469 T CB -0.334 68.543 68.868 0.015 0.000 0.866 469 T HN 0.382 nan 8.240 nan 0.000 0.444 470 I N 0.698 121.252 120.570 -0.027 0.000 2.226 470 I HA -0.187 4.037 4.170 0.089 0.000 0.245 470 I C 2.687 178.757 176.117 -0.079 0.000 1.100 470 I CA 1.303 62.577 61.300 -0.043 0.000 1.374 470 I CB -0.317 37.681 38.000 -0.004 0.000 1.057 470 I HN 0.181 nan 8.210 nan 0.000 0.413 471 K N 0.843 121.177 120.400 -0.110 0.000 2.103 471 K HA -0.214 4.159 4.320 0.089 0.000 0.207 471 K C 2.334 178.705 176.600 -0.382 0.000 1.048 471 K CA 1.920 58.037 56.287 -0.283 0.000 0.930 471 K CB -0.057 32.293 32.500 -0.250 0.000 0.716 471 K HN 0.413 nan 8.250 nan 0.000 0.444 472 S N -0.602 114.967 115.700 -0.218 0.000 2.382 472 S HA -0.091 4.432 4.470 0.089 0.000 0.228 472 S C 2.118 176.635 174.600 -0.138 0.000 1.027 472 S CA 1.176 59.270 58.200 -0.177 0.000 0.991 472 S CB -0.565 62.567 63.200 -0.113 0.000 0.823 472 S HN 0.417 nan 8.310 nan 0.000 0.469 473 G N 1.755 110.490 108.800 -0.108 0.000 2.394 473 G HA2 0.053 4.067 3.960 0.089 0.000 0.215 473 G HA3 0.053 4.067 3.960 0.089 0.000 0.215 473 G C 1.476 176.344 174.900 -0.053 0.000 1.165 473 G CA 0.727 45.789 45.100 -0.064 0.000 0.784 473 G HN 0.507 nan 8.290 nan 0.000 0.535 474 L N -0.159 121.020 121.223 -0.074 0.000 2.093 474 L HA 0.008 4.401 4.340 0.089 0.000 0.208 474 L C 2.893 179.808 176.870 0.074 0.000 1.085 474 L CA 1.023 55.882 54.840 0.031 0.000 0.755 474 L CB -0.370 41.750 42.059 0.102 0.000 0.904 474 L HN 0.197 nan 8.230 nan 0.000 0.435 475 R N 0.628 121.022 120.500 -0.177 0.000 2.073 475 R HA -0.174 4.219 4.340 0.089 0.000 0.234 475 R C 2.358 178.701 176.300 0.072 0.000 1.134 475 R CA 1.552 57.645 56.100 -0.012 0.000 0.952 475 R CB -0.234 29.939 30.300 -0.211 0.000 0.850 475 R HN 0.308 nan 8.270 nan 0.000 0.433 476 A N 0.738 123.562 122.820 0.006 0.000 1.902 476 A HA -0.083 4.290 4.320 0.089 0.000 0.217 476 A C 2.361 179.860 177.584 -0.142 0.000 1.181 476 A CA 1.651 53.683 52.037 -0.007 0.000 0.623 476 A CB -0.744 18.265 19.000 0.015 0.000 0.818 476 A HN 0.561 nan 8.150 nan 0.000 0.443 477 A N -0.340 122.427 122.820 -0.089 0.000 1.902 477 A HA -0.177 4.197 4.320 0.089 0.000 0.217 477 A C 2.277 179.790 177.584 -0.118 0.000 1.181 477 A CA 1.727 53.692 52.037 -0.121 0.000 0.623 477 A CB -0.521 18.463 19.000 -0.027 0.000 0.818 477 A HN 0.543 nan 8.150 nan 0.000 0.443 478 R N -0.412 120.090 120.500 0.004 0.000 2.081 478 R HA -0.167 4.227 4.340 0.089 0.000 0.235 478 R C 1.356 177.620 176.300 -0.060 0.000 1.131 478 R CA 1.838 57.950 56.100 0.019 0.000 0.960 478 R CB -0.372 30.012 30.300 0.141 0.000 0.856 478 R HN 0.455 nan 8.270 nan 0.000 0.436 479 D N -0.086 120.272 120.400 -0.070 0.000 2.117 479 D HA -0.125 4.568 4.640 0.089 0.000 0.197 479 D C 1.933 178.025 176.300 -0.346 0.000 0.987 479 D CA 1.058 54.999 54.000 -0.097 0.000 0.829 479 D CB -0.122 40.711 40.800 0.055 0.000 0.961 479 D HN 0.097 nan 8.370 nan 0.000 0.460 480 V N 1.182 120.710 119.914 -0.643 0.000 2.358 480 V HA -0.217 3.956 4.120 0.089 0.000 0.246 480 V C 2.200 177.919 176.094 -0.626 0.000 1.047 480 V CA 1.509 63.248 62.300 -0.936 0.000 1.035 480 V CB -0.523 30.726 31.823 -0.957 0.000 0.658 480 V HN 0.133 nan 8.190 nan 0.000 0.452 481 N N 0.291 118.761 118.700 -0.384 0.000 2.120 481 N HA -0.141 4.653 4.740 0.089 0.000 0.188 481 N C 1.669 177.120 175.510 -0.098 0.000 1.024 481 N CA 1.616 54.554 53.050 -0.187 0.000 0.852 481 N CB -0.278 38.177 38.487 -0.054 0.000 1.003 481 N HN 0.433 nan 8.380 nan 0.000 0.424 482 L N -0.374 120.787 121.223 -0.103 0.000 2.056 482 L HA -0.058 4.336 4.340 0.089 0.000 0.207 482 L C 2.374 179.223 176.870 -0.035 0.000 1.078 482 L CA 1.192 56.005 54.840 -0.044 0.000 0.749 482 L CB -0.594 41.450 42.059 -0.024 0.000 0.901 482 L HN 0.208 nan 8.230 nan 0.000 0.433 483 A N 0.066 122.828 122.820 -0.098 0.000 1.972 483 A HA -0.195 4.179 4.320 0.089 0.000 0.219 483 A C 2.494 180.102 177.584 0.041 0.000 1.169 483 A CA 1.770 53.788 52.037 -0.031 0.000 0.635 483 A CB -0.591 18.351 19.000 -0.097 0.000 0.810 483 A HN 0.524 nan 8.150 nan 0.000 0.446 484 S N -0.241 115.442 115.700 -0.029 0.000 2.481 484 S HA -0.121 4.403 4.470 0.089 0.000 0.231 484 S C 1.488 176.166 174.600 0.131 0.000 0.996 484 S CA 1.193 59.476 58.200 0.139 0.000 0.942 484 S CB -0.298 63.011 63.200 0.182 0.000 0.768 484 S HN 0.698 nan 8.310 nan 0.000 0.520 485 E N 1.546 121.793 120.200 0.080 0.000 2.033 485 E HA 0.031 4.434 4.350 0.089 0.000 0.189 485 E C 1.074 177.713 176.600 0.065 0.000 0.979 485 E CA 0.364 56.803 56.400 0.064 0.000 0.802 485 E CB -0.250 29.474 29.700 0.041 0.000 0.763 485 E HN 0.618 nan 8.360 nan 0.000 0.449 486 N N 0.000 118.740 118.700 0.067 0.000 1.763 486 N HA 0.000 4.793 4.740 0.089 0.000 0.220 486 N CA 0.000 53.091 53.050 0.068 0.000 0.885 486 N CB 0.000 38.530 38.487 0.072 0.000 1.341 486 N HN 0.000 nan 8.380 nan 0.000 0.667