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 3gbf_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIDPFKLAHW XNARKYTAAQ TADLAGLPLD DLRRLLXXXX XXXXPAAATA DATA SEQUENCE LAEALSVEPS QLAADAHRNL TVVHKSAEEX HASRRPIQRD GIHFYNYYTL DATA SEQUENCE AAPEGRVAPV VLDILCPSDR LPALNNGHLE PAITVNLGPG DINGRWGEEI DATA SEQUENCE TPQTWRVLHA NHGGDRWITG DSYVEPSYCP HSYSLAGDAP ARIVSYTAQS DATA SEQUENCE NISPLXTEAN NWSTGAFEEA LKALSGKVSA GSVLDLFLAR RAHTRTSAAE DATA SEQUENCE AAGVPPADLE AALRSPASET GLTVLRTLGR ALGFDYRVLL PADDQXXXVG DATA SEQUENCE KTWTTIEDSR RSRRTFGTYE AASXASAAHL PDLVGSFLRV XXXXXXXDLI DATA SEQUENCE DHAENHYVVT EGRLTLEWDG PDGPASVELE PDGSAWTGPF VRHRWHGTGT DATA SEQUENCE VLKFGSGAHL GYQDWLELTN TFEPAATLRR GR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.322 176.300 0.037 0.000 0.893 2 R CA 0.000 56.116 56.100 0.027 0.000 0.921 2 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 I N 1.650 122.247 120.570 0.044 0.000 2.377 3 I HA 0.308 4.478 4.170 -0.001 0.000 0.293 3 I C -0.575 175.586 176.117 0.072 0.000 0.987 3 I CA -0.729 60.605 61.300 0.058 0.000 1.185 3 I CB 1.981 40.014 38.000 0.055 0.000 1.341 3 I HN 0.687 nan 8.210 nan 0.000 0.455 4 D N 9.287 129.743 120.400 0.094 0.000 2.325 4 D HA 0.145 4.784 4.640 -0.001 0.000 0.251 4 D C -1.533 174.848 176.300 0.136 0.000 1.196 4 D CA -1.996 52.074 54.000 0.118 0.000 0.866 4 D CB 1.750 42.637 40.800 0.144 0.000 1.101 4 D HN 0.241 nan 8.370 nan 0.000 0.476 5 P HA -0.166 nan 4.420 nan 0.000 0.218 5 P C 1.545 178.945 177.300 0.167 0.000 1.148 5 P CA 0.658 63.834 63.100 0.128 0.000 0.822 5 P CB 0.043 31.809 31.700 0.111 0.000 0.784 6 F N 1.703 121.676 119.950 0.039 0.000 2.146 6 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 6 F C 2.119 177.950 175.800 0.052 0.000 1.096 6 F CA 1.527 59.544 58.000 0.027 0.000 1.275 6 F CB -0.439 38.560 39.000 -0.002 0.000 1.008 6 F HN -0.243 nan 8.300 nan 0.000 0.480 7 K N -0.167 120.282 120.400 0.081 0.000 2.057 7 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 7 K C 1.953 178.652 176.600 0.165 0.000 1.050 7 K CA 1.453 57.784 56.287 0.075 0.000 0.935 7 K CB -0.569 32.062 32.500 0.219 0.000 0.715 7 K HN 0.268 nan 8.250 nan 0.000 0.439 8 L N 1.254 122.570 121.223 0.155 0.000 2.017 8 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 8 L C 2.217 179.144 176.870 0.095 0.000 1.073 8 L CA 1.890 56.827 54.840 0.161 0.000 0.745 8 L CB -0.715 41.415 42.059 0.119 0.000 0.894 8 L HN 0.117 nan 8.230 nan 0.000 0.432 9 A N -1.233 121.600 122.820 0.023 0.000 1.902 9 A HA -0.315 4.004 4.320 -0.001 0.000 0.217 9 A C 2.274 179.784 177.584 -0.123 0.000 1.181 9 A CA 1.848 53.867 52.037 -0.032 0.000 0.623 9 A CB -1.151 17.832 19.000 -0.028 0.000 0.818 9 A HN 0.785 nan 8.150 nan 0.000 0.443 10 H N -1.865 117.000 119.070 -0.342 0.000 2.290 10 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 10 H C 0.848 175.900 175.328 -0.459 0.000 1.087 10 H CA 1.558 57.295 56.048 -0.518 0.000 1.291 10 H CB -0.310 28.981 29.762 -0.785 0.000 1.369 10 H HN 0.616 nan 8.280 nan 0.000 0.492 14 A N 0.766 123.371 122.820 -0.357 0.000 1.933 14 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 14 A C 1.726 179.172 177.584 -0.229 0.000 1.175 14 A CA 1.268 53.108 52.037 -0.329 0.000 0.628 14 A CB -0.342 18.354 19.000 -0.507 0.000 0.814 14 A HN 0.260 nan 8.150 nan 0.000 0.444 15 R N -1.620 118.697 120.500 -0.305 0.000 2.299 15 R HA 0.090 4.429 4.340 -0.001 0.000 0.197 15 R C 0.299 176.239 176.300 -0.599 0.000 0.971 15 R CA 0.570 56.322 56.100 -0.579 0.000 1.030 15 R CB -0.606 29.036 30.300 -1.096 0.000 0.932 15 R HN 0.462 nan 8.270 nan 0.000 0.477 16 K N -0.008 120.198 120.400 -0.325 0.000 3.071 16 K HA -0.190 4.129 4.320 -0.001 0.000 0.265 16 K C -1.209 175.387 176.600 -0.006 0.000 1.060 16 K CA 0.522 56.723 56.287 -0.143 0.000 0.767 16 K CB -1.931 30.516 32.500 -0.089 0.000 1.241 16 K HN 0.341 nan 8.250 nan 0.000 0.486 17 Y N -0.370 119.927 120.300 -0.005 0.000 2.310 17 Y HA 0.273 4.823 4.550 -0.001 0.000 0.326 17 Y C 1.540 177.439 175.900 -0.002 0.000 1.151 17 Y CA -0.891 57.209 58.100 -0.000 0.000 1.195 17 Y CB 1.549 40.014 38.460 0.007 0.000 1.210 17 Y HN 0.067 nan 8.280 nan 0.000 0.483 18 T N 0.715 115.370 114.554 0.168 0.000 2.754 18 T HA 0.276 4.625 4.350 -0.001 0.000 0.286 18 T C 1.218 175.965 174.700 0.079 0.000 0.997 18 T CA 0.109 62.262 62.100 0.089 0.000 0.982 18 T CB 0.946 69.846 68.868 0.053 0.000 1.027 18 T HN 0.826 nan 8.240 nan 0.000 0.529 19 A N 1.755 124.606 122.820 0.052 0.000 1.902 19 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 19 A C 2.633 180.229 177.584 0.021 0.000 1.181 19 A CA 2.146 54.208 52.037 0.041 0.000 0.623 19 A CB -1.433 17.586 19.000 0.032 0.000 0.818 19 A HN 1.048 nan 8.150 nan 0.000 0.443 20 A N -0.708 122.120 122.820 0.012 0.000 1.865 20 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 20 A C 2.149 179.715 177.584 -0.030 0.000 1.191 20 A CA 1.845 53.879 52.037 -0.005 0.000 0.623 20 A CB -0.676 18.322 19.000 -0.003 0.000 0.826 20 A HN 0.645 nan 8.150 nan 0.000 0.444 21 Q N -1.087 118.689 119.800 -0.039 0.000 2.084 21 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 21 Q C 2.270 178.159 176.000 -0.185 0.000 0.978 21 Q CA 1.960 57.693 55.803 -0.117 0.000 0.844 21 Q CB -0.376 28.290 28.738 -0.121 0.000 0.898 21 Q HN 0.708 nan 8.270 nan 0.000 0.426 22 T N 0.871 115.369 114.554 -0.094 0.000 2.674 22 T HA -0.195 4.154 4.350 -0.001 0.000 0.265 22 T C 1.919 176.588 174.700 -0.051 0.000 1.039 22 T CA 1.325 63.391 62.100 -0.055 0.000 1.150 22 T CB -0.430 68.482 68.868 0.074 0.000 0.864 22 T HN 0.414 nan 8.240 nan 0.000 0.427 23 A N 1.943 124.746 122.820 -0.028 0.000 1.883 23 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 23 A C 2.204 179.762 177.584 -0.042 0.000 1.186 23 A CA 1.927 53.950 52.037 -0.023 0.000 0.624 23 A CB -0.862 18.131 19.000 -0.011 0.000 0.822 23 A HN 0.425 nan 8.150 nan 0.000 0.444 24 D N -0.338 120.026 120.400 -0.061 0.000 2.092 24 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 24 D C 1.933 178.181 176.300 -0.087 0.000 0.994 24 D CA 1.244 55.202 54.000 -0.070 0.000 0.828 24 D CB -0.152 40.601 40.800 -0.079 0.000 0.963 24 D HN 0.210 nan 8.370 nan 0.000 0.450 25 L N 0.742 121.884 121.223 -0.135 0.000 2.079 25 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 25 L C 2.375 179.196 176.870 -0.081 0.000 1.081 25 L CA 1.188 55.943 54.840 -0.142 0.000 0.752 25 L CB -1.343 40.564 42.059 -0.252 0.000 0.896 25 L HN -0.059 nan 8.230 nan 0.000 0.433 26 A N -1.333 121.450 122.820 -0.061 0.000 2.218 26 A HA 0.326 4.646 4.320 -0.001 0.000 0.209 26 A C 1.615 179.183 177.584 -0.026 0.000 1.168 26 A CA 0.691 52.709 52.037 -0.032 0.000 0.804 26 A CB -0.444 18.548 19.000 -0.015 0.000 0.834 26 A HN 0.509 nan 8.150 nan 0.000 0.482 27 G N -0.300 108.481 108.800 -0.032 0.000 2.305 27 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.287 27 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.287 27 G C -0.010 174.880 174.900 -0.016 0.000 1.036 27 G CA 0.799 45.885 45.100 -0.024 0.000 0.887 27 G HN 1.441 nan 8.290 nan 0.000 0.505 28 L N -3.654 117.561 121.223 -0.014 0.000 2.279 28 L HA 0.991 5.331 4.340 -0.001 0.000 0.262 28 L C -2.455 174.411 176.870 -0.005 0.000 1.019 28 L CA -3.043 51.793 54.840 -0.007 0.000 0.823 28 L CB 0.885 42.943 42.059 -0.002 0.000 1.358 28 L HN -0.148 nan 8.230 nan 0.000 0.432 29 P HA 0.087 nan 4.420 nan 0.000 0.267 29 P C 0.373 177.674 177.300 0.003 0.000 1.205 29 P CA -0.297 62.803 63.100 -0.000 0.000 0.765 29 P CB 0.793 32.494 31.700 0.002 0.000 0.828 30 L N 4.062 125.286 121.223 0.002 0.000 2.191 30 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 30 L C 1.718 178.594 176.870 0.010 0.000 1.103 30 L CA 1.861 56.705 54.840 0.005 0.000 0.769 30 L CB -1.040 41.021 42.059 0.003 0.000 0.908 30 L HN 0.456 nan 8.230 nan 0.000 0.438 31 D N -1.835 118.571 120.400 0.009 0.000 2.144 31 D HA -0.234 4.406 4.640 -0.001 0.000 0.200 31 D C 1.229 177.537 176.300 0.013 0.000 0.978 31 D CA 1.284 55.290 54.000 0.011 0.000 0.833 31 D CB -0.266 40.539 40.800 0.009 0.000 0.961 31 D HN 0.320 nan 8.370 nan 0.000 0.470 32 D N 0.602 121.009 120.400 0.013 0.000 2.117 32 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 32 D C 2.200 178.512 176.300 0.020 0.000 0.987 32 D CA 0.446 54.455 54.000 0.015 0.000 0.829 32 D CB -0.368 40.439 40.800 0.013 0.000 0.961 32 D HN 0.210 nan 8.370 nan 0.000 0.460 33 L N 1.031 122.266 121.223 0.020 0.000 2.027 33 L HA -0.086 4.253 4.340 -0.001 0.000 0.206 33 L C 2.206 179.095 176.870 0.030 0.000 1.074 33 L CA 1.573 56.429 54.840 0.027 0.000 0.745 33 L CB -0.187 41.888 42.059 0.026 0.000 0.898 33 L HN -0.132 nan 8.230 nan 0.000 0.433 34 R N -0.729 119.786 120.500 0.025 0.000 2.127 34 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 34 R C 2.394 178.710 176.300 0.027 0.000 1.134 34 R CA 1.601 57.717 56.100 0.026 0.000 0.975 34 R CB -0.501 29.811 30.300 0.021 0.000 0.865 34 R HN 0.492 nan 8.270 nan 0.000 0.447 35 R N 1.041 121.556 120.500 0.025 0.000 2.093 35 R HA 0.034 4.373 4.340 -0.001 0.000 0.224 35 R C 2.216 178.535 176.300 0.031 0.000 1.101 35 R CA 0.960 57.076 56.100 0.026 0.000 0.979 35 R CB -1.277 29.036 30.300 0.022 0.000 0.877 35 R HN 0.163 nan 8.270 nan 0.000 0.441 36 L N 0.441 121.684 121.223 0.034 0.000 2.265 36 L HA 0.064 4.404 4.340 -0.001 0.000 0.215 36 L C 0.975 177.875 176.870 0.051 0.000 1.117 36 L CA 0.440 55.305 54.840 0.042 0.000 0.782 36 L CB -0.442 41.643 42.059 0.043 0.000 0.914 36 L HN 0.241 nan 8.230 nan 0.000 0.441 47 A N 0.133 122.954 122.820 0.003 0.000 2.015 47 A HA 0.359 4.679 4.320 -0.001 0.000 0.219 47 A C 2.444 180.029 177.584 0.002 0.000 1.163 47 A CA 2.513 54.551 52.037 0.001 0.000 0.646 47 A CB -0.832 18.169 19.000 0.001 0.000 0.806 47 A HN 1.261 nan 8.150 nan 0.000 0.448 48 A N 0.051 122.874 122.820 0.006 0.000 1.873 48 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 48 A C 2.512 180.101 177.584 0.009 0.000 1.186 48 A CA 1.941 53.983 52.037 0.009 0.000 0.616 48 A CB -1.040 17.968 19.000 0.014 0.000 0.823 48 A HN 0.993 nan 8.150 nan 0.000 0.442 49 A N -1.076 121.750 122.820 0.009 0.000 1.865 49 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 49 A C 2.442 180.024 177.584 -0.003 0.000 1.191 49 A CA 2.671 54.713 52.037 0.008 0.000 0.623 49 A CB -1.475 17.531 19.000 0.009 0.000 0.826 49 A HN 0.551 nan 8.150 nan 0.000 0.444 50 T N -0.669 113.882 114.554 -0.006 0.000 2.720 50 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 50 T C 1.937 176.629 174.700 -0.014 0.000 1.037 50 T CA 2.352 64.445 62.100 -0.012 0.000 1.144 50 T CB -0.492 68.369 68.868 -0.011 0.000 0.864 50 T HN 0.583 nan 8.240 nan 0.000 0.444 51 A N 0.785 123.600 122.820 -0.009 0.000 1.898 51 A HA 0.166 4.486 4.320 -0.001 0.000 0.216 51 A C 2.455 180.036 177.584 -0.007 0.000 1.181 51 A CA 1.291 53.322 52.037 -0.009 0.000 0.620 51 A CB -0.830 18.165 19.000 -0.007 0.000 0.819 51 A HN 0.576 nan 8.150 nan 0.000 0.442 52 L N -0.732 120.492 121.223 0.001 0.000 2.017 52 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 52 L C 3.163 180.032 176.870 -0.001 0.000 1.073 52 L CA 1.136 55.983 54.840 0.012 0.000 0.745 52 L CB -0.581 41.494 42.059 0.026 0.000 0.894 52 L HN 0.456 nan 8.230 nan 0.000 0.432 53 A N -0.334 122.471 122.820 -0.025 0.000 1.892 53 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 53 A C 2.237 179.782 177.584 -0.065 0.000 1.188 53 A CA 2.204 54.201 52.037 -0.067 0.000 0.631 53 A CB -0.653 18.307 19.000 -0.067 0.000 0.822 53 A HN 0.491 nan 8.150 nan 0.000 0.447 54 E N -0.538 119.639 120.200 -0.039 0.000 2.106 54 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 54 E C 2.167 178.761 176.600 -0.011 0.000 0.984 54 E CA 0.857 57.238 56.400 -0.031 0.000 0.806 54 E CB -0.220 29.465 29.700 -0.023 0.000 0.750 54 E HN 0.568 nan 8.360 nan 0.000 0.458 55 A N 0.591 123.413 122.820 0.003 0.000 1.933 55 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 55 A C 1.934 179.594 177.584 0.126 0.000 1.175 55 A CA 0.940 52.997 52.037 0.033 0.000 0.628 55 A CB -0.264 18.742 19.000 0.011 0.000 0.814 55 A HN 0.275 nan 8.150 nan 0.000 0.444 56 L N -0.438 120.834 121.223 0.083 0.000 2.628 56 L HA 0.111 4.451 4.340 -0.001 0.000 0.229 56 L C 0.484 177.311 176.870 -0.071 0.000 1.137 56 L CA 0.207 55.095 54.840 0.080 0.000 0.909 56 L CB 0.058 42.150 42.059 0.055 0.000 1.137 56 L HN 0.285 nan 8.230 nan 0.000 0.470 57 S N -0.174 115.485 115.700 -0.068 0.000 3.581 57 S HA -0.135 4.335 4.470 -0.001 0.000 0.354 57 S C 0.125 174.581 174.600 -0.240 0.000 1.059 57 S CA 0.822 58.955 58.200 -0.111 0.000 1.060 57 S CB -2.079 61.084 63.200 -0.061 0.000 0.908 57 S HN 0.412 nan 8.310 nan 0.000 0.475 58 V N -2.694 117.031 119.914 -0.316 0.000 3.019 58 V HA 0.815 4.935 4.120 -0.001 0.000 0.317 58 V C 0.096 176.038 176.094 -0.252 0.000 1.094 58 V CA -1.253 60.784 62.300 -0.438 0.000 1.000 58 V CB 1.613 32.936 31.823 -0.833 0.000 1.060 58 V HN 0.099 nan 8.190 nan 0.000 0.443 59 E N 2.262 122.334 120.200 -0.213 0.000 2.338 59 E HA 0.289 4.639 4.350 -0.001 0.000 0.272 59 E C -1.925 174.611 176.600 -0.106 0.000 1.029 59 E CA -2.111 54.216 56.400 -0.122 0.000 0.872 59 E CB 1.436 31.086 29.700 -0.083 0.000 1.015 59 E HN 0.517 nan 8.360 nan 0.000 0.417 60 P HA -0.222 nan 4.420 nan 0.000 0.218 60 P C 1.266 178.554 177.300 -0.019 0.000 1.150 60 P CA 1.742 64.818 63.100 -0.040 0.000 0.841 60 P CB 0.188 31.873 31.700 -0.025 0.000 0.784 61 S N -1.471 114.219 115.700 -0.016 0.000 2.481 61 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 61 S C 1.846 176.464 174.600 0.031 0.000 0.996 61 S CA 0.679 58.883 58.200 0.008 0.000 0.942 61 S CB -0.991 62.212 63.200 0.006 0.000 0.768 61 S HN 0.247 nan 8.310 nan 0.000 0.520 62 Q N 0.184 119.988 119.800 0.008 0.000 2.488 62 Q HA 0.264 4.604 4.340 -0.001 0.000 0.211 62 Q C 1.300 177.381 176.000 0.135 0.000 0.967 62 Q CA 0.641 56.483 55.803 0.065 0.000 0.926 62 Q CB -0.162 28.529 28.738 -0.078 0.000 0.992 62 Q HN 0.591 nan 8.270 nan 0.000 0.506 63 L N -0.983 120.285 121.223 0.074 0.000 2.858 63 L HA 0.344 4.683 4.340 -0.001 0.000 0.251 63 L C 0.417 177.342 176.870 0.092 0.000 1.149 63 L CA -0.583 54.323 54.840 0.109 0.000 0.955 63 L CB 0.487 42.585 42.059 0.065 0.000 1.289 63 L HN -0.064 nan 8.230 nan 0.000 0.542 64 A N 1.195 124.058 122.820 0.071 0.000 2.440 64 A HA 0.607 4.926 4.320 -0.001 0.000 0.251 64 A C 0.573 178.198 177.584 0.068 0.000 1.089 64 A CA 0.037 52.108 52.037 0.057 0.000 0.779 64 A CB 0.264 19.287 19.000 0.038 0.000 1.022 64 A HN 0.230 nan 8.150 nan 0.000 0.492 65 A N 2.246 125.101 122.820 0.059 0.000 2.332 65 A HA 0.406 4.726 4.320 -0.001 0.000 0.258 65 A C 0.458 178.067 177.584 0.041 0.000 1.087 65 A CA -0.390 51.681 52.037 0.058 0.000 0.802 65 A CB 0.137 19.168 19.000 0.052 0.000 1.042 65 A HN 0.901 nan 8.150 nan 0.000 0.489 66 D N 0.785 121.207 120.400 0.037 0.000 2.443 66 D HA 0.226 4.866 4.640 -0.001 0.000 0.239 66 D C 1.327 177.635 176.300 0.013 0.000 1.136 66 D CA 0.689 54.703 54.000 0.023 0.000 0.879 66 D CB 1.166 41.978 40.800 0.020 0.000 1.195 66 D HN 0.495 nan 8.370 nan 0.000 0.443 67 A N 3.250 126.071 122.820 0.002 0.000 1.972 67 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 67 A C 1.207 178.785 177.584 -0.010 0.000 1.169 67 A CA 1.905 53.938 52.037 -0.007 0.000 0.635 67 A CB -0.842 18.147 19.000 -0.019 0.000 0.810 67 A HN 0.787 nan 8.150 nan 0.000 0.446 68 H N -1.322 117.740 119.070 -0.014 0.000 2.541 68 H HA 0.766 5.321 4.556 -0.001 0.000 0.316 68 H C -0.153 175.184 175.328 0.014 0.000 1.043 68 H CA 0.078 56.119 56.048 -0.012 0.000 1.232 68 H CB 0.124 29.860 29.762 -0.044 0.000 1.406 68 H HN 0.889 nan 8.280 nan 0.000 0.469 69 R N 1.767 122.281 120.500 0.024 0.000 2.621 69 R HA 0.592 4.931 4.340 -0.001 0.000 0.292 69 R C 0.408 176.737 176.300 0.049 0.000 0.969 69 R CA -0.180 55.941 56.100 0.035 0.000 0.887 69 R CB -0.257 30.061 30.300 0.029 0.000 1.180 69 R HN 1.071 nan 8.270 nan 0.000 0.450 70 N N 0.344 119.080 118.700 0.060 0.000 2.829 70 N HA -0.137 4.603 4.740 -0.001 0.000 0.250 70 N C -0.258 175.313 175.510 0.102 0.000 1.090 70 N CA 0.844 53.938 53.050 0.074 0.000 0.781 70 N CB -1.303 37.221 38.487 0.063 0.000 1.124 70 N HN 0.700 nan 8.380 nan 0.000 0.559 71 L N 1.037 122.335 121.223 0.125 0.000 2.490 71 L HA 0.041 4.381 4.340 -0.001 0.000 0.274 71 L C 1.992 178.977 176.870 0.191 0.000 1.201 71 L CA 1.038 55.990 54.840 0.187 0.000 0.869 71 L CB 0.597 42.804 42.059 0.246 0.000 1.123 71 L HN 0.351 nan 8.230 nan 0.000 0.484 72 T N -0.647 113.986 114.554 0.132 0.000 3.272 72 T HA 0.216 4.565 4.350 -0.001 0.000 0.247 72 T C 0.319 174.841 174.700 -0.296 0.000 0.990 72 T CA -0.126 61.947 62.100 -0.045 0.000 1.213 72 T CB 0.466 69.370 68.868 0.059 0.000 1.124 72 T HN 0.241 nan 8.240 nan 0.000 0.401 73 V N 1.973 121.674 119.914 -0.356 0.000 2.709 73 V HA 0.709 4.828 4.120 -0.001 0.000 0.308 73 V C -1.072 174.910 176.094 -0.185 0.000 1.062 73 V CA -0.854 61.099 62.300 -0.578 0.000 0.901 73 V CB 2.323 33.126 31.823 -1.700 0.000 1.003 73 V HN 0.409 nan 8.190 nan 0.000 0.425 74 V N 4.415 124.359 119.914 0.050 0.000 2.628 74 V HA 0.707 4.827 4.120 -0.001 0.000 0.306 74 V C -0.731 175.353 176.094 -0.017 0.000 1.045 74 V CA -0.617 61.663 62.300 -0.033 0.000 0.905 74 V CB 2.039 33.862 31.823 -0.000 0.000 0.997 74 V HN 1.175 nan 8.190 nan 0.000 0.436 75 H N 1.079 120.164 119.070 0.026 0.000 2.946 75 H HA 0.863 5.419 4.556 -0.001 0.000 0.365 75 H C -0.969 174.411 175.328 0.087 0.000 1.197 75 H CA -1.215 54.870 56.048 0.062 0.000 1.131 75 H CB 1.876 31.668 29.762 0.049 0.000 1.849 75 H HN 0.504 nan 8.280 nan 0.000 0.555 76 K N 1.428 121.985 120.400 0.262 0.000 2.581 76 K HA 0.383 4.703 4.320 -0.001 0.000 0.249 76 K C -0.756 175.966 176.600 0.204 0.000 0.966 76 K CA -0.556 55.846 56.287 0.192 0.000 0.811 76 K CB 1.675 34.258 32.500 0.140 0.000 1.223 76 K HN 0.925 nan 8.250 nan 0.000 0.438 77 S N 2.539 118.351 115.700 0.187 0.000 2.589 77 S HA 0.222 4.691 4.470 -0.001 0.000 0.265 77 S C 1.383 176.063 174.600 0.133 0.000 1.342 77 S CA 0.094 58.387 58.200 0.155 0.000 1.005 77 S CB 1.417 64.698 63.200 0.135 0.000 0.909 77 S HN 0.710 nan 8.310 nan 0.000 0.555 78 A N 1.059 123.946 122.820 0.111 0.000 1.940 78 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 78 A C 2.032 179.682 177.584 0.109 0.000 1.176 78 A CA 1.871 53.964 52.037 0.093 0.000 0.631 78 A CB -1.216 17.820 19.000 0.060 0.000 0.814 78 A HN 0.909 nan 8.150 nan 0.000 0.446 79 E N 0.682 120.943 120.200 0.103 0.000 2.051 79 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 79 E C 1.029 177.722 176.600 0.155 0.000 0.991 79 E CA 1.099 57.570 56.400 0.118 0.000 0.799 79 E CB -0.199 29.555 29.700 0.091 0.000 0.748 79 E HN 0.784 nan 8.360 nan 0.000 0.449 83 A N 0.616 123.566 122.820 0.215 0.000 2.019 83 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 83 A C 2.205 179.832 177.584 0.071 0.000 1.164 83 A CA 1.930 54.040 52.037 0.122 0.000 0.644 83 A CB -0.737 18.335 19.000 0.119 0.000 0.805 83 A HN 0.611 nan 8.150 nan 0.000 0.449 84 S N -0.584 115.179 115.700 0.105 0.000 2.555 84 S HA -0.027 4.442 4.470 -0.001 0.000 0.230 84 S C 0.982 175.571 174.600 -0.019 0.000 0.978 84 S CA 0.025 58.264 58.200 0.064 0.000 0.934 84 S CB -0.523 62.738 63.200 0.101 0.000 0.766 84 S HN 0.563 nan 8.310 nan 0.000 0.533 85 R N 1.918 122.368 120.500 -0.084 0.000 2.494 85 R HA 0.055 4.395 4.340 -0.001 0.000 0.291 85 R C -0.147 176.015 176.300 -0.230 0.000 0.953 85 R CA 0.329 56.191 56.100 -0.396 0.000 1.098 85 R CB 0.204 30.264 30.300 -0.399 0.000 0.911 85 R HN 0.391 nan 8.270 nan 0.000 0.407 86 R N 6.378 126.744 120.500 -0.223 0.000 2.483 86 R HA 0.401 4.740 4.340 -0.001 0.000 0.303 86 R C -2.495 173.802 176.300 -0.005 0.000 0.987 86 R CA -2.063 53.998 56.100 -0.065 0.000 0.881 86 R CB 1.773 32.077 30.300 0.007 0.000 1.177 86 R HN 0.472 nan 8.270 nan 0.000 0.451 87 P HA 0.175 nan 4.420 nan 0.000 0.275 87 P C -0.682 176.712 177.300 0.157 0.000 1.228 87 P CA -0.230 62.935 63.100 0.108 0.000 0.786 87 P CB 1.072 32.695 31.700 -0.129 0.000 0.927 88 I N 2.144 122.877 120.570 0.271 0.000 2.447 88 I HA 0.272 4.442 4.170 -0.001 0.000 0.287 88 I C 0.307 176.578 176.117 0.257 0.000 1.023 88 I CA -0.605 60.848 61.300 0.254 0.000 1.083 88 I CB 1.741 39.942 38.000 0.335 0.000 1.245 88 I HN 0.361 nan 8.210 nan 0.000 0.434 89 Q N 6.795 126.687 119.800 0.152 0.000 2.257 89 Q HA 0.470 4.810 4.340 -0.001 0.000 0.255 89 Q C -0.962 175.057 176.000 0.033 0.000 0.920 89 Q CA -0.431 55.444 55.803 0.121 0.000 0.927 89 Q CB 2.259 31.037 28.738 0.067 0.000 1.229 89 Q HN 0.645 nan 8.270 nan 0.000 0.433 90 R N 2.999 123.499 120.500 0.001 0.000 2.604 90 R HA 0.148 4.487 4.340 -0.001 0.000 0.281 90 R C -1.077 175.170 176.300 -0.089 0.000 1.020 90 R CA -0.187 55.787 56.100 -0.209 0.000 0.899 90 R CB 0.930 30.770 30.300 -0.767 0.000 1.205 90 R HN 0.736 nan 8.270 nan 0.000 0.450 91 D N 2.610 122.953 120.400 -0.095 0.000 2.800 91 D HA -0.154 4.485 4.640 -0.001 0.000 0.232 91 D C 0.687 177.005 176.300 0.029 0.000 1.137 91 D CA 2.282 56.268 54.000 -0.023 0.000 0.718 91 D CB -0.987 39.819 40.800 0.011 0.000 1.084 91 D HN 1.063 nan 8.370 nan 0.000 0.432 92 G N -0.856 107.956 108.800 0.021 0.000 2.168 92 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.263 92 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.263 92 G C 0.587 175.523 174.900 0.059 0.000 0.977 92 G CA 0.875 45.994 45.100 0.032 0.000 0.659 92 G HN 1.197 nan 8.290 nan 0.000 0.533 93 I N -4.093 116.537 120.570 0.100 0.000 2.957 93 I HA 0.648 4.818 4.170 -0.001 0.000 0.310 93 I C 0.414 176.645 176.117 0.189 0.000 1.063 93 I CA -1.671 59.704 61.300 0.124 0.000 1.033 93 I CB 1.643 39.703 38.000 0.099 0.000 1.230 93 I HN 0.115 nan 8.210 nan 0.000 0.447 94 H N 2.588 121.685 119.070 0.046 0.000 3.086 94 H HA 0.125 4.681 4.556 -0.001 0.000 0.265 94 H C -0.677 174.671 175.328 0.032 0.000 1.092 94 H CA 0.043 56.118 56.048 0.044 0.000 1.487 94 H CB 0.615 30.390 29.762 0.021 0.000 1.514 94 H HN 0.741 nan 8.280 nan 0.000 0.497 95 F N 5.031 124.926 119.950 -0.092 0.000 2.343 95 F HA 0.116 4.642 4.527 -0.001 0.000 0.286 95 F C -0.533 174.977 175.800 -0.483 0.000 1.057 95 F CA 0.271 58.067 58.000 -0.339 0.000 1.365 95 F CB 0.505 39.263 39.000 -0.403 0.000 1.114 95 F HN 0.442 nan 8.300 nan 0.000 0.545 96 Y N -0.510 119.803 120.300 0.021 0.000 2.581 96 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 96 Y C -0.693 175.104 175.900 -0.171 0.000 1.036 96 Y CA -2.164 55.829 58.100 -0.178 0.000 1.042 96 Y CB 0.611 38.893 38.460 -0.296 0.000 1.289 96 Y HN -0.273 nan 8.280 nan 0.000 0.471 97 N N 0.740 119.435 118.700 -0.009 0.000 2.399 97 N HA 0.276 5.015 4.740 -0.001 0.000 0.295 97 N C -1.674 173.666 175.510 -0.282 0.000 1.048 97 N CA -0.529 52.462 53.050 -0.099 0.000 0.886 97 N CB 1.200 39.617 38.487 -0.116 0.000 1.185 97 N HN 0.476 nan 8.380 nan 0.000 0.487 98 Y N 1.584 121.757 120.300 -0.211 0.000 2.330 98 Y HA 0.360 4.909 4.550 -0.001 0.000 0.336 98 Y C -0.413 175.254 175.900 -0.389 0.000 1.036 98 Y CA -0.338 57.655 58.100 -0.179 0.000 1.125 98 Y CB 0.776 39.189 38.460 -0.079 0.000 1.194 98 Y HN 0.386 nan 8.280 nan 0.000 0.469 99 Y N 0.160 120.557 120.300 0.162 0.000 2.485 99 Y HA 0.540 5.090 4.550 -0.001 0.000 0.345 99 Y C 0.069 176.010 175.900 0.070 0.000 0.998 99 Y CA -1.356 56.798 58.100 0.089 0.000 1.059 99 Y CB 1.992 40.490 38.460 0.062 0.000 1.234 99 Y HN 0.506 nan 8.280 nan 0.000 0.461 100 T N 1.173 115.841 114.554 0.190 0.000 2.824 100 T HA 0.715 5.065 4.350 -0.001 0.000 0.280 100 T C -0.404 174.363 174.700 0.110 0.000 0.995 100 T CA -0.835 61.324 62.100 0.099 0.000 1.009 100 T CB 0.783 69.672 68.868 0.035 0.000 0.955 100 T HN 0.484 nan 8.240 nan 0.000 0.452 101 L N 1.698 122.974 121.223 0.088 0.000 2.448 101 L HA 0.656 4.996 4.340 -0.001 0.000 0.258 101 L C 1.197 178.144 176.870 0.127 0.000 1.104 101 L CA -1.537 53.373 54.840 0.118 0.000 0.800 101 L CB 0.369 42.502 42.059 0.122 0.000 1.241 101 L HN 0.896 nan 8.230 nan 0.000 0.472 102 A N 0.741 123.666 122.820 0.176 0.000 2.546 102 A HA 0.509 4.829 4.320 -0.001 0.000 0.243 102 A C -0.044 177.654 177.584 0.190 0.000 1.063 102 A CA 0.459 52.595 52.037 0.165 0.000 0.757 102 A CB -0.276 18.844 19.000 0.200 0.000 0.991 102 A HN 0.796 nan 8.150 nan 0.000 0.503 103 A N 3.831 126.667 122.820 0.026 0.000 2.594 103 A HA 0.731 5.050 4.320 -0.001 0.000 0.296 103 A C -3.113 174.276 177.584 -0.325 0.000 1.061 103 A CA -1.341 50.611 52.037 -0.141 0.000 0.689 103 A CB 0.688 19.647 19.000 -0.069 0.000 1.280 103 A HN 0.601 nan 8.150 nan 0.000 0.406 104 P HA 0.135 nan 4.420 nan 0.000 0.265 104 P C -0.172 176.948 177.300 -0.300 0.000 1.187 104 P CA 0.149 62.928 63.100 -0.536 0.000 0.766 104 P CB 0.397 31.630 31.700 -0.780 0.000 0.820 105 E N 1.570 121.646 120.200 -0.207 0.000 2.558 105 E HA 0.110 4.459 4.350 -0.001 0.000 0.255 105 E C 1.258 177.778 176.600 -0.132 0.000 0.968 105 E CA 1.160 57.478 56.400 -0.138 0.000 0.939 105 E CB -0.558 29.082 29.700 -0.099 0.000 0.921 105 E HN 0.740 nan 8.360 nan 0.000 0.477 106 G N 4.336 113.068 108.800 -0.112 0.000 2.268 106 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.240 106 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.240 106 G C 0.333 175.166 174.900 -0.112 0.000 1.010 106 G CA 0.140 45.181 45.100 -0.099 0.000 0.618 106 G HN 0.512 nan 8.290 nan 0.000 0.516 107 R N 0.279 120.691 120.500 -0.148 0.000 2.649 107 R HA 0.497 4.837 4.340 -0.001 0.000 0.270 107 R C 0.593 176.811 176.300 -0.137 0.000 1.105 107 R CA -0.375 55.636 56.100 -0.149 0.000 1.193 107 R CB 0.223 30.396 30.300 -0.211 0.000 1.120 107 R HN 0.208 nan 8.270 nan 0.000 0.561 108 V N 1.822 121.654 119.914 -0.136 0.000 2.479 108 V HA 0.122 4.242 4.120 -0.001 0.000 0.281 108 V C 0.715 176.703 176.094 -0.177 0.000 1.031 108 V CA -0.304 61.897 62.300 -0.165 0.000 1.038 108 V CB 0.565 32.270 31.823 -0.198 0.000 0.981 108 V HN 0.768 nan 8.190 nan 0.000 0.478 109 A N 8.152 130.877 122.820 -0.158 0.000 2.331 109 A HA 0.723 5.043 4.320 -0.001 0.000 0.283 109 A C -2.222 175.249 177.584 -0.188 0.000 1.142 109 A CA -1.495 50.465 52.037 -0.129 0.000 0.812 109 A CB 0.182 19.139 19.000 -0.072 0.000 1.074 109 A HN 0.693 nan 8.150 nan 0.000 0.497 110 P HA 0.315 nan 4.420 nan 0.000 0.269 110 P C -0.621 176.618 177.300 -0.103 0.000 1.215 110 P CA -0.108 62.865 63.100 -0.211 0.000 0.780 110 P CB 0.733 32.343 31.700 -0.150 0.000 0.898 111 V N -0.024 119.832 119.914 -0.096 0.000 2.555 111 V HA 0.596 4.716 4.120 -0.001 0.000 0.302 111 V C -0.362 175.752 176.094 0.032 0.000 1.038 111 V CA -0.898 61.410 62.300 0.014 0.000 0.887 111 V CB 1.873 33.737 31.823 0.067 0.000 0.991 111 V HN 0.171 nan 8.190 nan 0.000 0.434 112 V N 5.273 125.261 119.914 0.123 0.000 2.483 112 V HA 0.608 4.728 4.120 -0.001 0.000 0.295 112 V C -0.409 175.810 176.094 0.208 0.000 1.035 112 V CA -0.409 61.962 62.300 0.118 0.000 0.896 112 V CB 1.410 33.283 31.823 0.083 0.000 0.986 112 V HN 0.762 nan 8.190 nan 0.000 0.447 113 L N 3.698 124.954 121.223 0.055 0.000 2.362 113 L HA 0.528 4.868 4.340 -0.001 0.000 0.275 113 L C -0.216 176.666 176.870 0.019 0.000 0.998 113 L CA -0.364 54.443 54.840 -0.055 0.000 0.820 113 L CB 1.711 43.532 42.059 -0.397 0.000 1.270 113 L HN 0.485 nan 8.230 nan 0.000 0.415 114 D N 3.571 124.046 120.400 0.125 0.000 2.383 114 D HA 0.213 4.852 4.640 -0.001 0.000 0.252 114 D C -0.075 176.261 176.300 0.061 0.000 1.166 114 D CA 0.023 54.081 54.000 0.097 0.000 0.879 114 D CB 1.365 42.248 40.800 0.139 0.000 1.164 114 D HN 0.154 nan 8.370 nan 0.000 0.462 115 I N 3.872 124.466 120.570 0.039 0.000 2.301 115 I HA 0.081 4.250 4.170 -0.001 0.000 0.292 115 I C 1.220 177.307 176.117 -0.049 0.000 1.046 115 I CA -0.020 61.320 61.300 0.067 0.000 1.282 115 I CB 0.792 38.820 38.000 0.047 0.000 1.409 115 I HN 0.311 nan 8.210 nan 0.000 0.484 116 L N 4.811 125.936 121.223 -0.164 0.000 2.781 116 L HA 0.234 4.573 4.340 -0.001 0.000 0.245 116 L C 1.025 177.704 176.870 -0.318 0.000 1.118 116 L CA 0.097 54.789 54.840 -0.246 0.000 0.918 116 L CB 0.462 42.305 42.059 -0.360 0.000 1.246 116 L HN 0.544 nan 8.230 nan 0.000 0.526 117 C N 4.279 123.270 119.300 -0.515 0.000 2.648 117 C HA 0.196 4.656 4.460 -0.001 0.000 0.406 117 C C -1.502 173.349 174.990 -0.233 0.000 1.406 117 C CA -1.328 57.386 59.018 -0.507 0.000 1.610 117 C CB -0.205 27.018 27.740 -0.861 0.000 2.451 117 C HN 0.091 nan 8.230 nan 0.000 0.608 118 P HA 0.111 nan 4.420 nan 0.000 0.274 118 P C 0.639 177.924 177.300 -0.026 0.000 1.246 118 P CA 0.195 63.255 63.100 -0.068 0.000 0.795 118 P CB 0.591 32.265 31.700 -0.045 0.000 1.006 119 S N -0.151 115.549 115.700 0.000 0.000 2.442 119 S HA -0.181 4.288 4.470 -0.001 0.000 0.236 119 S C 1.108 175.745 174.600 0.062 0.000 1.007 119 S CA 1.453 59.679 58.200 0.042 0.000 0.965 119 S CB -1.087 62.132 63.200 0.033 0.000 0.773 119 S HN 0.610 nan 8.310 nan 0.000 0.504 120 D N 0.962 121.379 120.400 0.029 0.000 2.339 120 D HA 0.040 4.679 4.640 -0.001 0.000 0.217 120 D C 0.634 176.940 176.300 0.009 0.000 1.050 120 D CA -0.240 53.773 54.000 0.021 0.000 0.856 120 D CB -0.279 40.527 40.800 0.010 0.000 0.922 120 D HN 0.575 nan 8.370 nan 0.000 0.518 121 R N 0.723 121.230 120.500 0.012 0.000 2.437 121 R HA 0.399 4.738 4.340 -0.001 0.000 0.310 121 R C -0.618 175.696 176.300 0.024 0.000 0.955 121 R CA -0.730 55.373 56.100 0.005 0.000 0.851 121 R CB 0.978 31.279 30.300 0.001 0.000 1.161 121 R HN -0.062 nan 8.270 nan 0.000 0.446 122 L N 6.451 127.667 121.223 -0.011 0.000 2.534 122 L HA 0.196 4.535 4.340 -0.001 0.000 0.271 122 L C -1.659 175.252 176.870 0.069 0.000 1.178 122 L CA -1.590 53.229 54.840 -0.035 0.000 0.907 122 L CB 0.693 42.661 42.059 -0.151 0.000 1.164 122 L HN 0.560 nan 8.230 nan 0.000 0.482 123 P HA 0.105 nan 4.420 nan 0.000 0.275 123 P C -0.433 177.022 177.300 0.258 0.000 1.276 123 P CA -0.385 62.896 63.100 0.303 0.000 0.782 123 P CB 0.889 32.754 31.700 0.275 0.000 0.851 124 A N 5.482 128.430 122.820 0.214 0.000 2.567 124 A HA 0.089 4.409 4.320 -0.001 0.000 0.240 124 A C 0.584 178.110 177.584 -0.096 0.000 1.053 124 A CA -0.054 51.964 52.037 -0.031 0.000 0.755 124 A CB -0.497 18.405 19.000 -0.162 0.000 0.978 124 A HN 0.569 nan 8.150 nan 0.000 0.507 125 L N 2.487 123.664 121.223 -0.076 0.000 2.452 125 L HA 0.141 4.480 4.340 -0.001 0.000 0.267 125 L C 1.084 177.882 176.870 -0.120 0.000 1.188 125 L CA -0.621 54.173 54.840 -0.077 0.000 0.821 125 L CB 0.264 42.295 42.059 -0.046 0.000 1.102 125 L HN 0.989 nan 8.230 nan 0.000 0.470 126 N N 1.156 119.780 118.700 -0.127 0.000 2.366 126 N HA 0.015 4.754 4.740 -0.001 0.000 0.277 126 N C -0.010 175.448 175.510 -0.087 0.000 1.275 126 N CA -0.367 52.616 53.050 -0.112 0.000 0.964 126 N CB 0.070 38.495 38.487 -0.102 0.000 1.167 126 N HN 0.510 nan 8.380 nan 0.000 0.568 127 N N -2.034 116.640 118.700 -0.044 0.000 2.398 127 N HA 0.229 4.968 4.740 -0.001 0.000 0.188 127 N C 0.180 175.702 175.510 0.020 0.000 1.122 127 N CA 0.280 53.323 53.050 -0.011 0.000 0.866 127 N CB 0.064 38.556 38.487 0.008 0.000 0.970 127 N HN 0.833 nan 8.380 nan 0.000 0.462 128 G N 1.094 109.886 108.800 -0.013 0.000 2.781 128 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.683 128 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.683 128 G C -1.191 173.788 174.900 0.131 0.000 1.390 128 G CA -0.596 44.516 45.100 0.020 0.000 0.850 128 G HN 0.596 nan 8.290 nan 0.000 0.557 129 H N -1.385 117.851 119.070 0.277 0.000 3.012 129 H HA 0.663 5.219 4.556 -0.000 0.000 0.367 129 H C 0.806 176.074 175.328 -0.100 0.000 1.211 129 H CA -0.379 55.759 56.048 0.150 0.000 1.139 129 H CB 1.099 30.913 29.762 0.086 0.000 1.838 129 H HN 0.969 nan 8.280 nan 0.000 0.550 130 L N -0.018 121.064 121.223 -0.234 0.000 2.042 130 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 130 L C 0.060 176.770 176.870 -0.266 0.000 1.076 130 L CA 1.712 56.125 54.840 -0.713 0.000 0.749 130 L CB -0.552 41.186 42.059 -0.536 0.000 0.893 130 L HN 0.747 nan 8.230 nan 0.000 0.432 131 E N 0.773 120.950 120.200 -0.038 0.000 2.373 131 E HA 0.196 4.546 4.350 -0.001 0.000 0.267 131 E C -2.209 174.435 176.600 0.072 0.000 1.032 131 E CA -1.854 54.534 56.400 -0.021 0.000 0.889 131 E CB -0.013 29.636 29.700 -0.085 0.000 0.984 131 E HN 0.245 nan 8.360 nan 0.000 0.425 132 P HA 0.354 nan 4.420 nan 0.000 0.276 132 P C -1.453 175.842 177.300 -0.009 0.000 1.252 132 P CA -0.488 62.621 63.100 0.014 0.000 0.802 132 P CB 1.143 32.842 31.700 -0.002 0.000 1.035 133 A N 1.539 124.342 122.820 -0.028 0.000 2.486 133 A HA 0.618 4.938 4.320 -0.001 0.000 0.300 133 A C -0.790 176.723 177.584 -0.118 0.000 1.048 133 A CA -0.705 51.291 52.037 -0.068 0.000 0.696 133 A CB 0.661 19.634 19.000 -0.045 0.000 1.278 133 A HN 0.420 nan 8.150 nan 0.000 0.405 134 I N 1.803 122.347 120.570 -0.043 0.000 2.416 134 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 134 I C 0.137 176.205 176.117 -0.082 0.000 1.051 134 I CA 0.421 61.681 61.300 -0.068 0.000 1.375 134 I CB 1.448 39.486 38.000 0.064 0.000 1.407 134 I HN 0.566 nan 8.210 nan 0.000 0.516 135 T N 6.298 120.737 114.554 -0.192 0.000 2.792 135 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 135 T C -0.764 173.903 174.700 -0.055 0.000 0.990 135 T CA -0.420 61.608 62.100 -0.120 0.000 0.960 135 T CB 1.793 70.601 68.868 -0.100 0.000 0.939 135 T HN 0.313 nan 8.240 nan 0.000 0.439 136 V N 4.190 124.093 119.914 -0.019 0.000 2.656 136 V HA 0.590 4.709 4.120 -0.001 0.000 0.307 136 V C -0.722 175.369 176.094 -0.005 0.000 1.051 136 V CA -1.002 61.301 62.300 0.005 0.000 0.893 136 V CB 2.038 33.882 31.823 0.035 0.000 0.999 136 V HN 0.814 nan 8.190 nan 0.000 0.426 137 N N 4.987 123.683 118.700 -0.007 0.000 2.411 137 N HA 0.282 5.022 4.740 -0.001 0.000 0.259 137 N C 0.651 176.164 175.510 0.005 0.000 1.103 137 N CA 0.048 53.084 53.050 -0.024 0.000 0.954 137 N CB 1.018 39.487 38.487 -0.030 0.000 1.085 137 N HN 0.748 nan 8.380 nan 0.000 0.485 138 L N 2.502 123.727 121.223 0.002 0.000 2.418 138 L HA 0.219 4.559 4.340 -0.001 0.000 0.218 138 L C 1.456 178.323 176.870 -0.005 0.000 1.125 138 L CA 0.367 55.218 54.840 0.018 0.000 0.835 138 L CB -0.911 41.160 42.059 0.019 0.000 0.953 138 L HN 0.790 nan 8.230 nan 0.000 0.454 139 G N 0.735 109.526 108.800 -0.016 0.000 2.693 139 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.226 139 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.226 139 G C -2.151 172.752 174.900 0.005 0.000 1.354 139 G CA -0.165 44.929 45.100 -0.009 0.000 0.873 139 G HN 0.072 nan 8.290 nan 0.000 0.562 140 P HA 0.207 nan 4.420 nan 0.000 0.240 140 P C 1.063 178.415 177.300 0.086 0.000 1.190 140 P CA 1.633 64.760 63.100 0.045 0.000 0.781 140 P CB 0.209 31.939 31.700 0.051 0.000 0.931 141 G N 0.165 109.002 108.800 0.061 0.000 2.389 141 G HA2 0.262 4.222 3.960 -0.001 0.000 0.317 141 G HA3 0.262 4.222 3.960 -0.001 0.000 0.317 141 G C -0.749 174.184 174.900 0.054 0.000 1.137 141 G CA -0.298 44.851 45.100 0.081 0.000 0.870 141 G HN -0.133 nan 8.290 nan 0.000 0.496 142 D N 0.040 120.483 120.400 0.073 0.000 2.423 142 D HA 0.241 4.881 4.640 -0.001 0.000 0.238 142 D C 0.862 177.123 176.300 -0.064 0.000 1.142 142 D CA 0.603 54.580 54.000 -0.038 0.000 0.884 142 D CB 1.350 42.081 40.800 -0.115 0.000 1.199 142 D HN 0.480 nan 8.370 nan 0.000 0.438 143 I N -2.046 118.473 120.570 -0.084 0.000 3.002 143 I HA 0.472 4.641 4.170 -0.001 0.000 0.310 143 I C -0.686 175.351 176.117 -0.133 0.000 1.087 143 I CA -1.168 60.093 61.300 -0.064 0.000 1.017 143 I CB 1.941 39.944 38.000 0.005 0.000 1.226 143 I HN -0.011 nan 8.210 nan 0.000 0.443 144 N N 1.473 120.052 118.700 -0.202 0.000 2.438 144 N HA 0.549 5.289 4.740 -0.001 0.000 0.282 144 N C -0.327 174.960 175.510 -0.372 0.000 1.037 144 N CA -0.423 52.311 53.050 -0.526 0.000 0.942 144 N CB 1.725 39.627 38.487 -0.976 0.000 1.136 144 N HN 0.894 nan 8.380 nan 0.000 0.481 145 G N 1.175 109.679 108.800 -0.494 0.000 2.332 145 G HA2 0.390 4.350 3.960 -0.001 0.000 0.310 145 G HA3 0.390 4.350 3.960 -0.001 0.000 0.310 145 G C -0.658 173.424 174.900 -1.364 0.000 1.123 145 G CA -0.457 44.170 45.100 -0.787 0.000 0.873 145 G HN 0.453 nan 8.290 nan 0.000 0.460 146 R N 1.817 121.567 120.500 -1.250 0.000 2.534 146 R HA 0.398 4.737 4.340 -0.001 0.000 0.301 146 R C -0.564 175.177 176.300 -0.932 0.000 0.961 146 R CA -0.958 54.724 56.100 -0.697 0.000 0.871 146 R CB 1.082 31.355 30.300 -0.044 0.000 1.170 146 R HN 0.675 nan 8.270 nan 0.000 0.446 147 W N 3.006 124.398 121.300 0.153 0.000 2.304 147 W HA 0.328 4.987 4.660 -0.002 0.000 0.326 147 W C 0.052 176.634 176.519 0.104 0.000 0.920 147 W CA -0.357 57.069 57.345 0.134 0.000 1.518 147 W CB 1.695 31.230 29.460 0.125 0.000 1.112 147 W HN 0.715 nan 8.180 nan 0.000 0.528 148 G N 0.306 109.229 108.800 0.206 0.000 2.660 148 G HA2 0.276 4.235 3.960 -0.001 0.000 0.290 148 G HA3 0.276 4.235 3.960 -0.001 0.000 0.290 148 G C -0.196 174.737 174.900 0.054 0.000 1.432 148 G CA -0.359 44.821 45.100 0.132 0.000 0.807 148 G HN -0.178 nan 8.290 nan 0.000 0.485 149 E N -0.257 119.959 120.200 0.028 0.000 2.031 149 E HA -0.029 4.321 4.350 -0.001 0.000 0.193 149 E C 0.834 177.412 176.600 -0.038 0.000 0.994 149 E CA 1.012 57.406 56.400 -0.011 0.000 0.800 149 E CB 0.114 29.808 29.700 -0.011 0.000 0.752 149 E HN 0.405 nan 8.360 nan 0.000 0.447 150 E N 0.511 120.697 120.200 -0.023 0.000 2.366 150 E HA 0.071 4.421 4.350 -0.001 0.000 0.266 150 E C -0.220 176.346 176.600 -0.056 0.000 1.051 150 E CA -0.330 56.043 56.400 -0.046 0.000 0.884 150 E CB 0.807 30.493 29.700 -0.024 0.000 1.006 150 E HN 0.165 nan 8.360 nan 0.000 0.417 151 I N 3.068 123.563 120.570 -0.126 0.000 2.312 151 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 151 I C 0.774 176.855 176.117 -0.059 0.000 1.031 151 I CA -0.035 61.158 61.300 -0.178 0.000 1.293 151 I CB -0.176 37.547 38.000 -0.461 0.000 1.403 151 I HN 0.399 nan 8.210 nan 0.000 0.484 152 T N 3.666 118.254 114.554 0.057 0.000 2.841 152 T HA 0.486 4.836 4.350 -0.001 0.000 0.296 152 T C -2.427 172.367 174.700 0.158 0.000 1.166 152 T CA -1.635 60.515 62.100 0.083 0.000 1.007 152 T CB 2.158 71.064 68.868 0.063 0.000 1.253 152 T HN 0.126 nan 8.240 nan 0.000 0.511 153 P HA -0.043 nan 4.420 nan 0.000 0.221 153 P C 1.251 178.601 177.300 0.083 0.000 1.145 153 P CA 1.001 64.159 63.100 0.096 0.000 0.795 153 P CB 0.064 31.787 31.700 0.039 0.000 0.775 154 Q N -1.465 118.389 119.800 0.090 0.000 2.245 154 Q HA -0.034 4.305 4.340 -0.001 0.000 0.201 154 Q C 1.712 177.833 176.000 0.201 0.000 0.955 154 Q CA 1.715 57.567 55.803 0.081 0.000 0.870 154 Q CB -0.943 27.831 28.738 0.060 0.000 0.945 154 Q HN 0.337 nan 8.270 nan 0.000 0.461 155 T N -4.290 110.441 114.554 0.296 0.000 3.044 155 T HA 0.140 4.490 4.350 -0.001 0.000 0.260 155 T C -0.237 174.784 174.700 0.535 0.000 1.019 155 T CA -0.497 61.866 62.100 0.438 0.000 0.921 155 T CB 0.128 69.151 68.868 0.259 0.000 1.053 155 T HN 0.305 nan 8.240 nan 0.000 0.533 156 W N 1.208 122.634 121.300 0.210 0.000 3.268 156 W HA 0.605 5.265 4.660 -0.001 0.000 0.330 156 W C -2.129 174.438 176.519 0.081 0.000 1.074 156 W CA -0.735 56.624 57.345 0.024 0.000 1.263 156 W CB 1.347 30.793 29.460 -0.023 0.000 1.250 156 W HN 0.047 nan 8.180 nan 0.000 0.425 157 R N 3.992 124.373 120.500 -0.200 0.000 2.643 157 R HA 0.463 4.802 4.340 -0.001 0.000 0.269 157 R C -1.686 174.485 176.300 -0.216 0.000 1.037 157 R CA -0.609 55.385 56.100 -0.177 0.000 0.894 157 R CB 2.382 32.583 30.300 -0.165 0.000 1.238 157 R HN 0.176 nan 8.270 nan 0.000 0.459 158 V N 4.470 124.292 119.914 -0.153 0.000 2.432 158 V HA 0.219 4.339 4.120 -0.001 0.000 0.271 158 V C -0.049 176.169 176.094 0.207 0.000 1.046 158 V CA -0.491 61.732 62.300 -0.128 0.000 0.945 158 V CB 1.146 32.791 31.823 -0.296 0.000 0.992 158 V HN 0.519 nan 8.190 nan 0.000 0.471 159 L N 6.850 128.198 121.223 0.209 0.000 2.282 159 L HA 0.357 4.697 4.340 -0.001 0.000 0.287 159 L C 0.431 177.333 176.870 0.053 0.000 1.075 159 L CA 0.333 55.325 54.840 0.254 0.000 0.839 159 L CB -0.185 41.984 42.059 0.182 0.000 1.219 159 L HN 0.592 nan 8.230 nan 0.000 0.434 160 H N 3.210 122.339 119.070 0.099 0.000 2.707 160 H HA 0.376 4.932 4.556 -0.001 0.000 0.359 160 H C -0.041 175.230 175.328 -0.095 0.000 1.113 160 H CA 0.088 56.138 56.048 0.005 0.000 1.422 160 H CB 1.200 30.962 29.762 -0.001 0.000 1.443 160 H HN 0.735 nan 8.280 nan 0.000 0.591 161 A N 2.747 125.517 122.820 -0.083 0.000 2.303 161 A HA 0.096 4.415 4.320 -0.001 0.000 0.317 161 A C 0.524 177.831 177.584 -0.462 0.000 1.149 161 A CA -0.745 51.171 52.037 -0.202 0.000 0.822 161 A CB 0.433 19.355 19.000 -0.129 0.000 1.131 161 A HN 0.728 nan 8.150 nan 0.000 0.493 162 N N 0.725 119.225 118.700 -0.332 0.000 2.452 162 N HA 0.031 4.771 4.740 -0.001 0.000 0.266 162 N C 0.307 175.633 175.510 -0.306 0.000 1.175 162 N CA 0.222 53.072 53.050 -0.333 0.000 0.945 162 N CB 0.152 38.478 38.487 -0.269 0.000 1.063 162 N HN 0.595 nan 8.380 nan 0.000 0.472 163 H N 1.227 120.281 119.070 -0.026 0.000 2.622 163 H HA 0.233 4.789 4.556 -0.001 0.000 0.269 163 H C 1.134 176.447 175.328 -0.024 0.000 0.977 163 H CA 0.092 56.132 56.048 -0.014 0.000 1.179 163 H CB 0.251 30.016 29.762 0.004 0.000 1.458 163 H HN 0.523 nan 8.280 nan 0.000 0.531 164 G N -0.488 108.332 108.800 0.033 0.000 2.574 164 G HA2 0.319 4.279 3.960 -0.001 0.000 0.248 164 G HA3 0.319 4.279 3.960 -0.001 0.000 0.248 164 G C 1.222 176.117 174.900 -0.009 0.000 1.422 164 G CA 0.009 45.114 45.100 0.009 0.000 1.051 164 G HN 0.255 nan 8.290 nan 0.000 0.560 165 G N -0.732 108.063 108.800 -0.009 0.000 2.494 165 G HA2 0.061 4.020 3.960 -0.001 0.000 0.216 165 G HA3 0.061 4.020 3.960 -0.001 0.000 0.216 165 G C 0.329 175.241 174.900 0.021 0.000 1.140 165 G CA 0.855 45.960 45.100 0.009 0.000 0.801 165 G HN 0.597 nan 8.290 nan 0.000 0.536 166 D N 0.212 120.602 120.400 -0.017 0.000 2.767 166 D HA 0.265 4.905 4.640 -0.001 0.000 0.241 166 D C 1.391 177.589 176.300 -0.171 0.000 1.187 166 D CA -0.600 53.402 54.000 0.004 0.000 0.999 166 D CB 0.595 41.384 40.800 -0.018 0.000 1.042 166 D HN -0.085 nan 8.370 nan 0.000 0.510 167 R N 0.951 121.428 120.500 -0.039 0.000 2.285 167 R HA -0.052 4.288 4.340 -0.001 0.000 0.213 167 R C 1.407 177.646 176.300 -0.101 0.000 1.068 167 R CA 0.279 56.324 56.100 -0.092 0.000 1.004 167 R CB -0.425 29.869 30.300 -0.011 0.000 0.873 167 R HN 0.681 nan 8.270 nan 0.000 0.467 168 W N 0.636 121.845 121.300 -0.152 0.000 2.392 168 W HA -0.016 4.644 4.660 -0.000 0.000 0.279 168 W C 0.234 176.531 176.519 -0.369 0.000 1.225 168 W CA 0.001 57.252 57.345 -0.157 0.000 1.233 168 W CB -0.673 28.730 29.460 -0.095 0.000 1.122 168 W HN -0.159 nan 8.180 nan 0.000 0.561 169 I N 3.502 123.321 120.570 -1.251 0.000 2.278 169 I HA -0.027 4.143 4.170 -0.001 0.000 0.296 169 I C 1.941 177.481 176.117 -0.962 0.000 1.121 169 I CA 0.383 60.687 61.300 -1.661 0.000 1.267 169 I CB 1.039 38.154 38.000 -1.475 0.000 1.447 169 I HN -0.085 nan 8.210 nan 0.000 0.509 170 T N 1.664 115.777 114.554 -0.735 0.000 2.985 170 T HA 0.259 4.609 4.350 -0.001 0.000 0.266 170 T C 0.856 175.446 174.700 -0.184 0.000 1.076 170 T CA 0.538 62.496 62.100 -0.236 0.000 1.135 170 T CB 0.197 69.078 68.868 0.022 0.000 0.890 170 T HN 0.723 nan 8.240 nan 0.000 0.480 171 G N 0.065 108.757 108.800 -0.180 0.000 2.313 171 G HA2 0.401 4.361 3.960 -0.001 0.000 0.295 171 G HA3 0.401 4.361 3.960 -0.001 0.000 0.295 171 G C -2.228 172.643 174.900 -0.049 0.000 1.322 171 G CA -0.843 44.194 45.100 -0.106 0.000 0.837 171 G HN 0.123 nan 8.290 nan 0.000 0.539 172 D N 0.318 120.684 120.400 -0.058 0.000 2.400 172 D HA 0.471 5.111 4.640 -0.001 0.000 0.238 172 D C 0.780 176.982 176.300 -0.164 0.000 1.157 172 D CA 1.010 54.925 54.000 -0.143 0.000 0.889 172 D CB 1.305 41.996 40.800 -0.183 0.000 1.199 172 D HN 0.775 nan 8.370 nan 0.000 0.436 173 S N 0.180 115.719 115.700 -0.268 0.000 2.564 173 S HA 0.769 5.239 4.470 -0.001 0.000 0.274 173 S C -1.075 173.374 174.600 -0.252 0.000 1.124 173 S CA -0.973 57.112 58.200 -0.191 0.000 0.869 173 S CB 1.784 64.913 63.200 -0.118 0.000 1.105 173 S HN 0.580 nan 8.310 nan 0.000 0.472 174 Y N -1.213 118.904 120.300 -0.306 0.000 2.670 174 Y HA 0.783 5.333 4.550 -0.000 0.000 0.334 174 Y C -2.014 173.845 175.900 -0.068 0.000 1.185 174 Y CA -1.596 56.377 58.100 -0.212 0.000 1.053 174 Y CB 0.713 39.040 38.460 -0.223 0.000 1.298 174 Y HN 0.532 nan 8.280 nan 0.000 0.459 175 V N 2.606 122.366 119.914 -0.257 0.000 2.383 175 V HA 0.221 4.341 4.120 -0.001 0.000 0.275 175 V C -0.492 175.367 176.094 -0.392 0.000 1.036 175 V CA -0.742 61.368 62.300 -0.317 0.000 0.889 175 V CB 1.048 32.810 31.823 -0.102 0.000 0.985 175 V HN 0.736 nan 8.190 nan 0.000 0.459 176 E N 7.003 126.908 120.200 -0.491 0.000 2.265 176 E HA 0.207 4.556 4.350 -0.001 0.000 0.272 176 E C -2.405 174.138 176.600 -0.095 0.000 1.067 176 E CA -1.489 54.753 56.400 -0.263 0.000 0.900 176 E CB 0.489 29.982 29.700 -0.345 0.000 1.017 176 E HN 0.480 nan 8.360 nan 0.000 0.431 177 P HA -0.039 nan 4.420 nan 0.000 0.274 177 P C -0.281 177.026 177.300 0.011 0.000 1.237 177 P CA -0.399 62.712 63.100 0.017 0.000 0.793 177 P CB 0.749 32.472 31.700 0.039 0.000 0.977 178 S N 2.110 117.812 115.700 0.003 0.000 2.575 178 S HA -0.022 4.448 4.470 -0.001 0.000 0.295 178 S C 0.355 174.999 174.600 0.074 0.000 1.267 178 S CA 0.573 58.749 58.200 -0.040 0.000 1.074 178 S CB -1.313 61.836 63.200 -0.086 0.000 0.829 178 S HN 0.613 nan 8.310 nan 0.000 0.497 179 Y N 0.136 120.438 120.300 0.004 0.000 4.174 179 Y HA -0.326 4.224 4.550 -0.001 0.000 0.342 179 Y C 0.921 176.840 175.900 0.031 0.000 1.178 179 Y CA 0.438 58.546 58.100 0.013 0.000 1.879 179 Y CB -1.740 36.737 38.460 0.029 0.000 0.896 179 Y HN 0.650 nan 8.280 nan 0.000 0.429 180 C N 3.036 122.469 119.300 0.222 0.000 2.576 180 C HA 0.251 4.710 4.460 -0.001 0.000 0.401 180 C C -1.525 173.637 174.990 0.286 0.000 1.314 180 C CA -1.061 58.088 59.018 0.219 0.000 1.855 180 C CB 0.132 28.004 27.740 0.219 0.000 2.537 180 C HN 0.001 nan 8.230 nan 0.000 0.578 181 P HA 0.165 nan 4.420 nan 0.000 0.268 181 P C -0.361 177.057 177.300 0.196 0.000 1.205 181 P CA 0.770 63.927 63.100 0.095 0.000 0.771 181 P CB 0.370 32.096 31.700 0.043 0.000 0.858 182 H N -0.611 118.507 119.070 0.079 0.000 3.017 182 H HA 0.786 5.342 4.556 -0.001 0.000 0.346 182 H C -1.124 174.161 175.328 -0.072 0.000 1.286 182 H CA -1.067 54.977 56.048 -0.007 0.000 1.120 182 H CB 1.401 31.255 29.762 0.152 0.000 1.860 182 H HN 0.451 nan 8.280 nan 0.000 0.542 183 S N -0.012 115.555 115.700 -0.221 0.000 2.611 183 S HA 0.616 5.085 4.470 -0.001 0.000 0.268 183 S C -2.093 172.247 174.600 -0.433 0.000 1.156 183 S CA -0.924 57.228 58.200 -0.080 0.000 0.817 183 S CB 1.716 64.999 63.200 0.138 0.000 1.122 183 S HN 0.602 nan 8.310 nan 0.000 0.466 184 Y N 0.492 121.000 120.300 0.347 0.000 2.524 184 Y HA 0.792 5.342 4.550 -0.000 0.000 0.347 184 Y C 0.303 176.238 175.900 0.058 0.000 1.005 184 Y CA -0.416 57.786 58.100 0.170 0.000 1.025 184 Y CB 2.543 41.123 38.460 0.200 0.000 1.275 184 Y HN 1.109 nan 8.280 nan 0.000 0.460 185 S N 1.061 116.831 115.700 0.117 0.000 2.618 185 S HA 0.733 5.202 4.470 -0.001 0.000 0.277 185 S C -1.350 173.244 174.600 -0.010 0.000 1.138 185 S CA -1.113 57.080 58.200 -0.011 0.000 0.844 185 S CB 1.089 64.298 63.200 0.015 0.000 1.127 185 S HN 0.600 nan 8.310 nan 0.000 0.474 186 L N 1.561 122.762 121.223 -0.038 0.000 2.453 186 L HA 0.401 4.741 4.340 -0.001 0.000 0.272 186 L C 1.540 178.392 176.870 -0.029 0.000 1.182 186 L CA -0.168 54.653 54.840 -0.032 0.000 0.858 186 L CB 0.499 42.538 42.059 -0.033 0.000 1.120 186 L HN 1.038 nan 8.230 nan 0.000 0.474 187 A N 2.531 125.322 122.820 -0.049 0.000 2.123 187 A HA 0.361 4.680 4.320 -0.001 0.000 0.214 187 A C 0.954 178.528 177.584 -0.016 0.000 1.152 187 A CA 1.034 53.038 52.037 -0.055 0.000 0.728 187 A CB -0.142 18.791 19.000 -0.112 0.000 0.814 187 A HN 0.874 nan 8.150 nan 0.000 0.464 188 G N -1.780 107.013 108.800 -0.012 0.000 2.846 188 G HA2 0.376 4.336 3.960 -0.001 0.000 0.299 188 G HA3 0.376 4.336 3.960 -0.001 0.000 0.299 188 G C -0.526 174.372 174.900 -0.005 0.000 1.242 188 G CA 0.305 45.403 45.100 -0.004 0.000 0.800 188 G HN -0.064 nan 8.290 nan 0.000 0.538 189 D N 0.402 120.800 120.400 -0.004 0.000 2.234 189 D HA 0.117 4.757 4.640 -0.001 0.000 0.205 189 D C 1.626 177.925 176.300 -0.002 0.000 0.962 189 D CA 0.902 54.899 54.000 -0.004 0.000 0.855 189 D CB 0.104 40.903 40.800 -0.003 0.000 0.951 189 D HN 0.480 nan 8.370 nan 0.000 0.500 190 A N 3.024 125.844 122.820 0.001 0.000 2.520 190 A HA 0.224 4.544 4.320 -0.001 0.000 0.245 190 A C -1.970 175.620 177.584 0.009 0.000 1.072 190 A CA -0.761 51.281 52.037 0.009 0.000 0.761 190 A CB 0.049 19.061 19.000 0.020 0.000 1.004 190 A HN -0.000 nan 8.150 nan 0.000 0.499 191 P HA 0.553 nan 4.420 nan 0.000 0.277 191 P C -0.570 176.736 177.300 0.010 0.000 1.271 191 P CA -0.088 63.016 63.100 0.007 0.000 0.795 191 P CB 1.191 32.898 31.700 0.013 0.000 1.101 192 A N 0.295 123.117 122.820 0.004 0.000 2.577 192 A HA 0.620 4.939 4.320 -0.001 0.000 0.297 192 A C -0.903 176.677 177.584 -0.008 0.000 1.060 192 A CA -0.737 51.298 52.037 -0.002 0.000 0.697 192 A CB 1.342 20.337 19.000 -0.009 0.000 1.281 192 A HN 0.472 nan 8.150 nan 0.000 0.402 193 R N 0.528 121.019 120.500 -0.016 0.000 2.803 193 R HA 0.779 5.119 4.340 -0.001 0.000 0.276 193 R C -0.603 175.665 176.300 -0.053 0.000 0.978 193 R CA -0.658 55.427 56.100 -0.025 0.000 0.939 193 R CB 2.132 32.421 30.300 -0.019 0.000 1.179 193 R HN 0.832 nan 8.270 nan 0.000 0.472 194 I N -2.025 118.493 120.570 -0.088 0.000 2.846 194 I HA 0.624 4.793 4.170 -0.001 0.000 0.307 194 I C -0.770 175.301 176.117 -0.076 0.000 1.053 194 I CA -1.220 60.012 61.300 -0.113 0.000 1.050 194 I CB 2.164 40.013 38.000 -0.252 0.000 1.239 194 I HN 0.144 nan 8.210 nan 0.000 0.439 195 V N 2.787 122.669 119.914 -0.054 0.000 2.435 195 V HA 0.414 4.534 4.120 -0.001 0.000 0.290 195 V C 0.026 176.051 176.094 -0.115 0.000 1.030 195 V CA -0.320 61.935 62.300 -0.075 0.000 0.881 195 V CB 1.408 33.203 31.823 -0.047 0.000 0.983 195 V HN 0.802 nan 8.190 nan 0.000 0.445 196 S N 4.177 119.799 115.700 -0.129 0.000 2.530 196 S HA 0.578 5.047 4.470 -0.001 0.000 0.322 196 S C -1.346 173.149 174.600 -0.175 0.000 1.085 196 S CA -0.421 57.710 58.200 -0.114 0.000 1.096 196 S CB 0.414 63.593 63.200 -0.035 0.000 0.988 196 S HN 0.618 nan 8.310 nan 0.000 0.466 197 Y N 4.674 124.759 120.300 -0.359 0.000 2.345 197 Y HA 0.458 5.007 4.550 -0.001 0.000 0.331 197 Y C 0.240 175.976 175.900 -0.272 0.000 0.959 197 Y CA -0.590 57.236 58.100 -0.456 0.000 1.204 197 Y CB 1.029 39.026 38.460 -0.772 0.000 1.135 197 Y HN 0.651 nan 8.280 nan 0.000 0.477 198 T N 2.819 116.938 114.554 -0.724 0.000 2.837 198 T HA 0.844 5.194 4.350 -0.001 0.000 0.285 198 T C 0.093 174.416 174.700 -0.627 0.000 0.984 198 T CA -0.682 61.108 62.100 -0.516 0.000 1.049 198 T CB 1.450 70.070 68.868 -0.414 0.000 0.947 198 T HN 0.807 nan 8.240 nan 0.000 0.472 199 A N 3.426 126.056 122.820 -0.316 0.000 2.264 199 A HA 0.595 4.914 4.320 -0.001 0.000 0.304 199 A C 0.673 178.169 177.584 -0.147 0.000 1.100 199 A CA -0.951 50.970 52.037 -0.194 0.000 0.839 199 A CB 0.493 19.462 19.000 -0.052 0.000 1.121 199 A HN 0.977 nan 8.150 nan 0.000 0.496 200 Q N 0.918 120.662 119.800 -0.094 0.000 2.386 200 Q HA 0.084 4.424 4.340 -0.001 0.000 0.282 200 Q C -0.054 175.918 176.000 -0.047 0.000 1.050 200 Q CA 0.525 56.287 55.803 -0.068 0.000 0.918 200 Q CB 0.390 29.104 28.738 -0.040 0.000 1.266 200 Q HN 0.565 nan 8.270 nan 0.000 0.423 201 S N 2.125 117.795 115.700 -0.050 0.000 2.499 201 S HA 0.144 4.614 4.470 -0.001 0.000 0.275 201 S C 0.467 175.063 174.600 -0.007 0.000 1.257 201 S CA -0.319 57.860 58.200 -0.035 0.000 1.050 201 S CB -0.060 63.103 63.200 -0.062 0.000 0.937 201 S HN 0.703 nan 8.310 nan 0.000 0.490 202 N N 3.761 122.477 118.700 0.028 0.000 2.463 202 N HA 0.148 4.887 4.740 -0.001 0.000 0.181 202 N C 1.286 176.819 175.510 0.038 0.000 1.078 202 N CA 0.348 53.427 53.050 0.049 0.000 0.902 202 N CB 0.057 38.623 38.487 0.131 0.000 0.970 202 N HN 0.669 nan 8.380 nan 0.000 0.451 203 I N -0.546 120.041 120.570 0.027 0.000 3.603 203 I HA 0.000 4.170 4.170 -0.001 0.000 0.297 203 I C 1.911 178.033 176.117 0.008 0.000 1.269 203 I CA 0.174 61.489 61.300 0.025 0.000 1.361 203 I CB 0.085 38.103 38.000 0.030 0.000 1.063 203 I HN 0.040 nan 8.210 nan 0.000 0.448 204 S N 2.018 117.715 115.700 -0.005 0.000 2.353 204 S HA -0.091 4.378 4.470 -0.001 0.000 0.222 204 S C -0.298 174.295 174.600 -0.011 0.000 1.035 204 S CA 1.863 60.056 58.200 -0.012 0.000 1.025 204 S CB -0.938 62.249 63.200 -0.021 0.000 0.902 204 S HN 0.301 nan 8.310 nan 0.000 0.440 205 P HA -0.028 nan 4.420 nan 0.000 0.216 205 P C 0.798 178.092 177.300 -0.010 0.000 1.153 205 P CA 0.536 63.638 63.100 0.004 0.000 0.858 205 P CB -0.128 31.585 31.700 0.021 0.000 0.789 209 E N 2.073 122.158 120.200 -0.191 0.000 2.046 209 E HA 0.210 4.560 4.350 -0.001 0.000 0.190 209 E C 2.474 178.611 176.600 -0.772 0.000 0.982 209 E CA 1.418 57.658 56.400 -0.267 0.000 0.800 209 E CB -0.450 29.195 29.700 -0.092 0.000 0.756 209 E HN 0.693 nan 8.360 nan 0.000 0.449 210 A N 2.002 124.193 122.820 -1.047 0.000 1.972 210 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 210 A C 1.846 179.057 177.584 -0.622 0.000 1.169 210 A CA 1.368 52.496 52.037 -1.515 0.000 0.635 210 A CB -0.508 17.985 19.000 -0.845 0.000 0.810 210 A HN 0.131 nan 8.150 nan 0.000 0.446 211 N N 0.473 118.928 118.700 -0.408 0.000 2.272 211 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 211 N C 0.956 176.336 175.510 -0.217 0.000 1.014 211 N CA 1.567 54.431 53.050 -0.310 0.000 0.870 211 N CB -0.575 37.789 38.487 -0.205 0.000 0.975 211 N HN 0.731 nan 8.380 nan 0.000 0.433 212 N N -1.080 117.512 118.700 -0.180 0.000 2.280 212 N HA 0.017 4.756 4.740 -0.001 0.000 0.192 212 N C -0.355 175.252 175.510 0.162 0.000 1.109 212 N CA -0.320 52.719 53.050 -0.018 0.000 0.855 212 N CB 0.251 38.743 38.487 0.009 0.000 0.974 212 N HN 0.126 nan 8.380 nan 0.000 0.482 213 W N 2.379 123.701 121.300 0.037 0.000 2.126 213 W HA 0.173 4.832 4.660 -0.001 0.000 0.346 213 W C 1.082 177.629 176.519 0.046 0.000 1.279 213 W CA -1.636 55.749 57.345 0.068 0.000 1.259 213 W CB -0.204 29.341 29.460 0.142 0.000 1.133 213 W HN -0.108 nan 8.180 nan 0.000 0.592 214 S N -0.056 115.811 115.700 0.277 0.000 2.566 214 S HA -0.019 4.450 4.470 -0.001 0.000 0.280 214 S C 1.047 175.772 174.600 0.209 0.000 1.343 214 S CA 0.293 58.595 58.200 0.170 0.000 1.036 214 S CB 0.794 64.058 63.200 0.107 0.000 0.866 214 S HN 0.430 nan 8.310 nan 0.000 0.526 215 T N 2.881 117.520 114.554 0.143 0.000 2.759 215 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 215 T C 2.113 176.937 174.700 0.208 0.000 1.042 215 T CA 1.632 63.834 62.100 0.170 0.000 1.140 215 T CB -1.149 67.778 68.868 0.100 0.000 0.864 215 T HN 0.880 nan 8.240 nan 0.000 0.455 216 G N 1.290 110.172 108.800 0.137 0.000 2.476 216 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.218 216 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.218 216 G C 1.826 176.794 174.900 0.114 0.000 1.164 216 G CA 1.001 46.164 45.100 0.104 0.000 0.768 216 G HN 0.600 nan 8.290 nan 0.000 0.560 217 A N 0.018 122.913 122.820 0.126 0.000 1.930 217 A HA 0.137 4.456 4.320 -0.001 0.000 0.217 217 A C 2.177 179.897 177.584 0.226 0.000 1.175 217 A CA 1.487 53.572 52.037 0.081 0.000 0.627 217 A CB -0.496 18.484 19.000 -0.032 0.000 0.815 217 A HN 0.385 nan 8.150 nan 0.000 0.443 218 F N 0.997 121.092 119.950 0.242 0.000 2.134 218 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 218 F C 2.250 178.154 175.800 0.175 0.000 1.097 218 F CA 2.014 60.195 58.000 0.301 0.000 1.264 218 F CB -0.001 39.137 39.000 0.230 0.000 1.001 218 F HN 0.204 nan 8.300 nan 0.000 0.479 219 E N 0.426 120.729 120.200 0.173 0.000 2.110 219 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 219 E C 2.156 178.744 176.600 -0.019 0.000 0.988 219 E CA 1.167 57.594 56.400 0.046 0.000 0.804 219 E CB -0.452 29.306 29.700 0.096 0.000 0.745 219 E HN 0.535 nan 8.360 nan 0.000 0.458 220 E N 0.749 120.953 120.200 0.007 0.000 2.077 220 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 220 E C 2.045 178.625 176.600 -0.035 0.000 0.989 220 E CA 1.015 57.406 56.400 -0.015 0.000 0.800 220 E CB -0.233 29.457 29.700 -0.017 0.000 0.746 220 E HN 0.199 nan 8.360 nan 0.000 0.452 221 A N 1.567 124.369 122.820 -0.030 0.000 1.883 221 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 221 A C 2.416 179.943 177.584 -0.095 0.000 1.186 221 A CA 1.287 53.314 52.037 -0.016 0.000 0.624 221 A CB -0.845 18.235 19.000 0.133 0.000 0.822 221 A HN 0.173 nan 8.150 nan 0.000 0.444 222 L N -1.233 119.864 121.223 -0.211 0.000 2.042 222 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 222 L C 2.617 179.431 176.870 -0.093 0.000 1.076 222 L CA 1.842 56.565 54.840 -0.194 0.000 0.749 222 L CB -0.472 41.437 42.059 -0.250 0.000 0.893 222 L HN 0.289 nan 8.230 nan 0.000 0.432 223 K N 0.315 120.674 120.400 -0.069 0.000 2.009 223 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 223 K C 2.153 178.731 176.600 -0.036 0.000 1.049 223 K CA 1.636 57.898 56.287 -0.040 0.000 0.929 223 K CB -0.450 32.033 32.500 -0.028 0.000 0.714 223 K HN 0.280 nan 8.250 nan 0.000 0.440 224 A N 0.110 122.909 122.820 -0.036 0.000 2.070 224 A HA -0.072 4.248 4.320 -0.001 0.000 0.220 224 A C 1.753 179.318 177.584 -0.032 0.000 1.159 224 A CA 1.211 53.229 52.037 -0.031 0.000 0.656 224 A CB -0.399 18.587 19.000 -0.023 0.000 0.800 224 A HN 0.237 nan 8.150 nan 0.000 0.453 225 L N -0.436 120.766 121.223 -0.034 0.000 2.607 225 L HA 0.139 4.479 4.340 -0.001 0.000 0.228 225 L C 0.406 177.258 176.870 -0.029 0.000 1.123 225 L CA -0.327 54.496 54.840 -0.029 0.000 0.890 225 L CB 0.185 42.228 42.059 -0.027 0.000 1.103 225 L HN 0.101 nan 8.230 nan 0.000 0.468 226 S N -0.026 115.655 115.700 -0.032 0.000 2.580 226 S HA 0.566 5.035 4.470 -0.001 0.000 0.274 226 S C 0.774 175.362 174.600 -0.021 0.000 1.329 226 S CA 0.323 58.508 58.200 -0.025 0.000 1.036 226 S CB 1.365 64.551 63.200 -0.024 0.000 0.919 226 S HN 0.537 nan 8.310 nan 0.000 0.515 227 G N 2.774 111.565 108.800 -0.015 0.000 2.512 227 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 227 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 227 G C -0.376 174.515 174.900 -0.015 0.000 1.199 227 G CA -0.287 44.805 45.100 -0.014 0.000 0.941 227 G HN 0.710 nan 8.290 nan 0.000 0.569 228 K N 0.376 120.767 120.400 -0.016 0.000 2.316 228 K HA 0.456 4.775 4.320 -0.001 0.000 0.289 228 K C 0.053 176.639 176.600 -0.024 0.000 1.070 228 K CA -0.292 55.985 56.287 -0.016 0.000 0.928 228 K CB 0.729 33.220 32.500 -0.014 0.000 1.039 228 K HN 0.381 nan 8.250 nan 0.000 0.480 229 V N 5.187 125.087 119.914 -0.024 0.000 2.299 229 V HA 0.028 4.148 4.120 -0.001 0.000 0.255 229 V C 0.362 176.434 176.094 -0.038 0.000 1.100 229 V CA -0.318 61.962 62.300 -0.035 0.000 0.938 229 V CB 0.069 31.876 31.823 -0.026 0.000 1.139 229 V HN 0.820 nan 8.190 nan 0.000 0.490 230 S N 3.730 119.401 115.700 -0.049 0.000 2.758 230 S HA 0.732 5.202 4.470 -0.001 0.000 0.292 230 S C 1.450 176.009 174.600 -0.068 0.000 1.131 230 S CA -0.056 58.118 58.200 -0.043 0.000 0.997 230 S CB 1.813 64.993 63.200 -0.034 0.000 1.111 230 S HN 0.639 nan 8.310 nan 0.000 0.552 231 A N 0.726 123.518 122.820 -0.047 0.000 1.883 231 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 231 A C 2.153 179.680 177.584 -0.096 0.000 1.186 231 A CA 1.911 53.914 52.037 -0.057 0.000 0.624 231 A CB -1.897 17.101 19.000 -0.004 0.000 0.822 231 A HN 1.126 nan 8.150 nan 0.000 0.444 232 G N -0.154 108.605 108.800 -0.068 0.000 2.418 232 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 232 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 232 G C 2.005 176.841 174.900 -0.107 0.000 1.158 232 G CA 1.875 46.931 45.100 -0.073 0.000 0.771 232 G HN 0.840 nan 8.290 nan 0.000 0.545 233 S N 0.396 116.032 115.700 -0.107 0.000 2.356 233 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 233 S C 2.309 176.793 174.600 -0.193 0.000 1.032 233 S CA 1.488 59.619 58.200 -0.115 0.000 1.005 233 S CB -0.634 62.514 63.200 -0.086 0.000 0.867 233 S HN 0.108 nan 8.310 nan 0.000 0.449 234 V N 2.162 121.914 119.914 -0.271 0.000 2.295 234 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 234 V C 2.535 178.153 176.094 -0.794 0.000 1.049 234 V CA 1.739 63.733 62.300 -0.510 0.000 1.024 234 V CB -1.035 30.474 31.823 -0.523 0.000 0.648 234 V HN 0.469 nan 8.190 nan 0.000 0.447 235 L N 0.554 121.436 121.223 -0.569 0.000 2.042 235 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 235 L C 2.072 178.783 176.870 -0.265 0.000 1.076 235 L CA 2.128 56.689 54.840 -0.464 0.000 0.749 235 L CB -0.958 40.980 42.059 -0.202 0.000 0.893 235 L HN 0.300 nan 8.230 nan 0.000 0.432 236 D N -0.617 119.674 120.400 -0.182 0.000 2.144 236 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 236 D C 2.308 178.573 176.300 -0.058 0.000 0.984 236 D CA 1.488 55.437 54.000 -0.084 0.000 0.834 236 D CB -0.121 40.641 40.800 -0.063 0.000 0.955 236 D HN 0.392 nan 8.370 nan 0.000 0.465 237 L N -0.180 120.979 121.223 -0.107 0.000 2.056 237 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 237 L C 2.341 179.285 176.870 0.124 0.000 1.078 237 L CA 0.583 55.413 54.840 -0.016 0.000 0.749 237 L CB -0.328 41.708 42.059 -0.038 0.000 0.901 237 L HN -0.038 nan 8.230 nan 0.000 0.433 238 F N 0.217 120.080 119.950 -0.145 0.000 2.171 238 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 238 F C 2.333 178.071 175.800 -0.104 0.000 1.090 238 F CA 0.976 58.855 58.000 -0.201 0.000 1.293 238 F CB -1.042 37.649 39.000 -0.516 0.000 1.013 238 F HN -0.001 nan 8.300 nan 0.000 0.486 239 L N -0.491 120.805 121.223 0.121 0.000 2.005 239 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 239 L C 2.764 179.717 176.870 0.138 0.000 1.072 239 L CA 1.263 56.188 54.840 0.141 0.000 0.744 239 L CB -1.253 40.870 42.059 0.106 0.000 0.895 239 L HN 0.077 nan 8.230 nan 0.000 0.433 240 A N 0.413 123.285 122.820 0.087 0.000 1.917 240 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 240 A C 2.333 179.952 177.584 0.058 0.000 1.182 240 A CA 2.201 54.274 52.037 0.060 0.000 0.633 240 A CB -0.615 18.405 19.000 0.033 0.000 0.819 240 A HN 0.326 nan 8.150 nan 0.000 0.448 241 R N -0.026 120.517 120.500 0.072 0.000 2.105 241 R HA -0.074 4.265 4.340 -0.001 0.000 0.239 241 R C 1.658 177.993 176.300 0.060 0.000 1.135 241 R CA 1.856 57.991 56.100 0.058 0.000 0.967 241 R CB -0.327 30.012 30.300 0.066 0.000 0.861 241 R HN 0.521 nan 8.270 nan 0.000 0.442 242 R N -0.587 119.975 120.500 0.104 0.000 2.426 242 R HA 0.331 4.671 4.340 -0.001 0.000 0.263 242 R C 0.068 176.401 176.300 0.054 0.000 0.961 242 R CA 0.499 56.675 56.100 0.126 0.000 1.086 242 R CB 0.551 31.007 30.300 0.259 0.000 1.186 242 R HN 0.271 nan 8.270 nan 0.000 0.537 243 A N 0.757 123.590 122.820 0.022 0.000 2.791 243 A HA -0.254 4.066 4.320 -0.001 0.000 0.292 243 A C -0.682 176.825 177.584 -0.127 0.000 1.487 243 A CA 1.027 53.036 52.037 -0.047 0.000 0.760 243 A CB -2.103 16.848 19.000 -0.082 0.000 1.031 243 A HN 0.629 nan 8.150 nan 0.000 0.503 244 H N -0.864 118.230 119.070 0.041 0.000 2.670 244 H HA 0.705 5.260 4.556 -0.001 0.000 0.361 244 H C 0.862 176.213 175.328 0.038 0.000 1.169 244 H CA 0.386 56.461 56.048 0.046 0.000 1.198 244 H CB 1.451 31.254 29.762 0.069 0.000 1.700 244 H HN 0.628 nan 8.280 nan 0.000 0.542 245 T N -1.418 113.252 114.554 0.193 0.000 2.937 245 T HA 0.300 4.650 4.350 -0.001 0.000 0.283 245 T C 1.231 175.996 174.700 0.109 0.000 1.012 245 T CA -1.010 61.158 62.100 0.113 0.000 0.997 245 T CB 1.542 70.455 68.868 0.075 0.000 1.136 245 T HN 0.560 nan 8.240 nan 0.000 0.551 246 R N -0.186 120.354 120.500 0.066 0.000 2.127 246 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 246 R C 2.453 178.783 176.300 0.050 0.000 1.134 246 R CA 1.934 58.064 56.100 0.050 0.000 0.975 246 R CB -0.929 29.390 30.300 0.032 0.000 0.865 246 R HN 0.741 nan 8.270 nan 0.000 0.447 247 T N 0.328 114.915 114.554 0.055 0.000 2.701 247 T HA -0.159 4.191 4.350 -0.001 0.000 0.263 247 T C 2.055 176.797 174.700 0.070 0.000 1.040 247 T CA 1.795 63.926 62.100 0.052 0.000 1.147 247 T CB -0.283 68.612 68.868 0.045 0.000 0.865 247 T HN 0.425 nan 8.240 nan 0.000 0.426 248 S N 2.149 117.919 115.700 0.116 0.000 2.382 248 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 248 S C 2.425 177.104 174.600 0.132 0.000 1.027 248 S CA 0.970 59.280 58.200 0.183 0.000 0.991 248 S CB -0.692 62.691 63.200 0.304 0.000 0.823 248 S HN 0.495 nan 8.310 nan 0.000 0.469 249 A N 2.409 125.243 122.820 0.024 0.000 1.877 249 A HA 0.256 4.575 4.320 -0.001 0.000 0.216 249 A C 2.599 180.141 177.584 -0.071 0.000 1.186 249 A CA 1.939 53.860 52.037 -0.193 0.000 0.620 249 A CB -1.598 17.336 19.000 -0.110 0.000 0.822 249 A HN 0.921 nan 8.150 nan 0.000 0.443 250 A N -0.500 122.316 122.820 -0.007 0.000 1.933 250 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 250 A C 1.958 179.544 177.584 0.004 0.000 1.175 250 A CA 1.691 53.731 52.037 0.005 0.000 0.628 250 A CB -0.446 18.564 19.000 0.017 0.000 0.814 250 A HN 0.524 nan 8.150 nan 0.000 0.444 251 E N -0.075 120.135 120.200 0.017 0.000 2.051 251 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 251 E C 2.382 178.993 176.600 0.019 0.000 0.991 251 E CA 1.290 57.704 56.400 0.024 0.000 0.799 251 E CB -0.590 29.137 29.700 0.045 0.000 0.748 251 E HN 0.579 nan 8.360 nan 0.000 0.449 252 A N 1.215 124.045 122.820 0.016 0.000 1.972 252 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 252 A C 2.256 179.833 177.584 -0.013 0.000 1.169 252 A CA 1.899 53.944 52.037 0.014 0.000 0.635 252 A CB -0.297 18.704 19.000 0.002 0.000 0.810 252 A HN 0.250 nan 8.150 nan 0.000 0.446 253 A N -2.131 120.672 122.820 -0.028 0.000 2.195 253 A HA 0.433 4.752 4.320 -0.001 0.000 0.210 253 A C 1.731 179.302 177.584 -0.023 0.000 1.165 253 A CA 1.136 53.153 52.037 -0.034 0.000 0.806 253 A CB -0.683 18.293 19.000 -0.041 0.000 0.847 253 A HN 1.883 nan 8.150 nan 0.000 0.482 254 G N -1.077 107.716 108.800 -0.011 0.000 2.160 254 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.244 254 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.244 254 G C -0.048 174.847 174.900 -0.007 0.000 1.022 254 G CA 0.241 45.337 45.100 -0.007 0.000 0.741 254 G HN 0.836 nan 8.290 nan 0.000 0.508 255 V N 1.041 120.952 119.914 -0.005 0.000 2.417 255 V HA 0.512 4.632 4.120 -0.001 0.000 0.291 255 V C -1.799 174.298 176.094 0.004 0.000 1.024 255 V CA -1.820 60.479 62.300 -0.002 0.000 0.861 255 V CB 2.046 33.868 31.823 -0.002 0.000 0.985 255 V HN 0.129 nan 8.190 nan 0.000 0.436 256 P HA 0.194 nan 4.420 nan 0.000 0.267 256 P C -2.126 175.180 177.300 0.010 0.000 1.205 256 P CA -1.199 61.905 63.100 0.007 0.000 0.765 256 P CB 0.279 31.982 31.700 0.005 0.000 0.828 257 P HA -0.278 nan 4.420 nan 0.000 0.217 257 P C 1.199 178.507 177.300 0.013 0.000 1.151 257 P CA 2.066 65.175 63.100 0.015 0.000 0.849 257 P CB -0.242 31.466 31.700 0.015 0.000 0.787 258 A N -0.710 122.117 122.820 0.011 0.000 1.968 258 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 258 A C 1.934 179.524 177.584 0.010 0.000 1.169 258 A CA 1.746 53.789 52.037 0.010 0.000 0.638 258 A CB -1.076 17.929 19.000 0.008 0.000 0.812 258 A HN 0.090 nan 8.150 nan 0.000 0.446 259 D N -0.423 119.983 120.400 0.010 0.000 2.149 259 D HA -0.089 4.551 4.640 -0.001 0.000 0.201 259 D C 1.829 178.137 176.300 0.014 0.000 0.972 259 D CA 0.884 54.890 54.000 0.010 0.000 0.835 259 D CB -0.335 40.468 40.800 0.006 0.000 0.966 259 D HN 0.334 nan 8.370 nan 0.000 0.476 260 L N 1.510 122.743 121.223 0.018 0.000 2.012 260 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 260 L C 1.911 178.795 176.870 0.024 0.000 1.073 260 L CA 1.804 56.660 54.840 0.026 0.000 0.748 260 L CB -0.458 41.619 42.059 0.029 0.000 0.891 260 L HN -0.147 nan 8.230 nan 0.000 0.431 261 E N -0.047 120.164 120.200 0.018 0.000 2.110 261 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 261 E C 2.200 178.809 176.600 0.014 0.000 0.988 261 E CA 1.331 57.739 56.400 0.014 0.000 0.804 261 E CB -0.531 29.175 29.700 0.011 0.000 0.745 261 E HN 0.639 nan 8.360 nan 0.000 0.458 262 A N 1.522 124.351 122.820 0.014 0.000 1.873 262 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 262 A C 2.459 180.053 177.584 0.018 0.000 1.186 262 A CA 2.017 54.062 52.037 0.014 0.000 0.616 262 A CB -0.657 18.350 19.000 0.011 0.000 0.823 262 A HN 0.265 nan 8.150 nan 0.000 0.442 263 A N -0.195 122.638 122.820 0.022 0.000 1.917 263 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 263 A C 2.135 179.740 177.584 0.035 0.000 1.182 263 A CA 1.704 53.759 52.037 0.030 0.000 0.633 263 A CB -0.638 18.384 19.000 0.037 0.000 0.819 263 A HN 0.494 nan 8.150 nan 0.000 0.448 264 L N -0.601 120.639 121.223 0.029 0.000 2.217 264 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 264 L C 2.742 179.621 176.870 0.016 0.000 1.107 264 L CA 1.290 56.143 54.840 0.022 0.000 0.783 264 L CB -0.417 41.649 42.059 0.012 0.000 0.919 264 L HN 0.580 nan 8.230 nan 0.000 0.442 265 R N -0.714 119.795 120.500 0.015 0.000 2.193 265 R HA 0.037 4.377 4.340 -0.001 0.000 0.213 265 R C 0.383 176.693 176.300 0.017 0.000 1.055 265 R CA 0.866 56.974 56.100 0.013 0.000 0.995 265 R CB -0.147 30.159 30.300 0.010 0.000 0.893 265 R HN 0.081 nan 8.270 nan 0.000 0.459 266 S N 1.409 117.122 115.700 0.022 0.000 2.359 266 S HA 0.240 4.710 4.470 -0.001 0.000 0.148 266 S C -2.257 172.365 174.600 0.037 0.000 1.610 266 S CA -1.076 57.140 58.200 0.027 0.000 1.274 266 S CB 1.864 65.078 63.200 0.022 0.000 1.380 266 S HN 0.105 nan 8.310 nan 0.000 0.380 267 P HA -0.052 nan 4.420 nan 0.000 0.218 267 P C 1.015 178.362 177.300 0.078 0.000 1.149 267 P CA 0.891 64.032 63.100 0.068 0.000 0.817 267 P CB 0.114 31.859 31.700 0.076 0.000 0.785 268 A N -0.203 122.656 122.820 0.066 0.000 2.307 268 A HA 0.174 4.494 4.320 -0.001 0.000 0.218 268 A C 1.000 178.615 177.584 0.051 0.000 1.228 268 A CA 0.026 52.103 52.037 0.068 0.000 0.857 268 A CB -0.877 18.160 19.000 0.061 0.000 0.897 268 A HN 0.310 nan 8.150 nan 0.000 0.495 269 S N 0.221 115.945 115.700 0.041 0.000 2.523 269 S HA 0.283 4.752 4.470 -0.001 0.000 0.275 269 S C 0.769 175.385 174.600 0.026 0.000 1.281 269 S CA 0.241 58.458 58.200 0.029 0.000 1.050 269 S CB 1.328 64.542 63.200 0.023 0.000 0.937 269 S HN 0.499 nan 8.310 nan 0.000 0.492 270 E N 3.050 123.262 120.200 0.020 0.000 2.267 270 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 270 E C 1.445 178.044 176.600 -0.002 0.000 0.998 270 E CA 1.997 58.404 56.400 0.011 0.000 0.830 270 E CB -1.038 28.667 29.700 0.008 0.000 0.751 270 E HN 0.834 nan 8.360 nan 0.000 0.491 271 T N -2.363 112.193 114.554 0.002 0.000 2.737 271 T HA -0.014 4.335 4.350 -0.001 0.000 0.265 271 T C 2.108 176.809 174.700 0.001 0.000 1.038 271 T CA 0.956 63.055 62.100 -0.002 0.000 1.144 271 T CB -1.158 67.711 68.868 0.002 0.000 0.866 271 T HN 0.286 nan 8.240 nan 0.000 0.434 272 G N 1.638 110.447 108.800 0.015 0.000 2.459 272 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 272 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 272 G C 1.501 176.417 174.900 0.027 0.000 1.183 272 G CA 0.900 46.016 45.100 0.028 0.000 0.776 272 G HN 0.492 nan 8.290 nan 0.000 0.552 273 L N 0.024 121.261 121.223 0.023 0.000 2.042 273 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 273 L C 3.030 179.831 176.870 -0.116 0.000 1.076 273 L CA 2.123 56.960 54.840 -0.006 0.000 0.749 273 L CB -0.396 41.675 42.059 0.021 0.000 0.893 273 L HN 0.321 nan 8.230 nan 0.000 0.432 274 T N -1.673 112.830 114.554 -0.086 0.000 2.746 274 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 274 T C 1.790 176.433 174.700 -0.097 0.000 1.039 274 T CA 1.621 63.657 62.100 -0.107 0.000 1.142 274 T CB -0.105 68.724 68.868 -0.066 0.000 0.866 274 T HN 0.205 nan 8.240 nan 0.000 0.444 275 V N 1.441 121.325 119.914 -0.050 0.000 2.307 275 V HA -0.081 4.039 4.120 -0.001 0.000 0.245 275 V C 2.627 178.711 176.094 -0.016 0.000 1.045 275 V CA 1.588 63.873 62.300 -0.025 0.000 1.024 275 V CB -0.548 31.278 31.823 0.004 0.000 0.651 275 V HN 0.479 nan 8.190 nan 0.000 0.449 276 L N -0.527 120.703 121.223 0.011 0.000 2.093 276 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 276 L C 2.700 179.573 176.870 0.005 0.000 1.085 276 L CA 1.677 56.575 54.840 0.097 0.000 0.755 276 L CB -0.555 41.625 42.059 0.201 0.000 0.904 276 L HN 0.272 nan 8.230 nan 0.000 0.435 277 R N -0.367 119.998 120.500 -0.225 0.000 2.090 277 R HA -0.121 4.219 4.340 -0.001 0.000 0.228 277 R C 2.265 178.423 176.300 -0.237 0.000 1.110 277 R CA 1.721 57.581 56.100 -0.399 0.000 0.973 277 R CB -0.122 29.729 30.300 -0.747 0.000 0.869 277 R HN 0.216 nan 8.270 nan 0.000 0.440 278 T N 1.583 116.033 114.554 -0.174 0.000 2.684 278 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 278 T C 1.617 176.235 174.700 -0.137 0.000 1.036 278 T CA 1.323 63.346 62.100 -0.128 0.000 1.148 278 T CB -0.243 68.573 68.868 -0.086 0.000 0.863 278 T HN 0.115 nan 8.240 nan 0.000 0.436 279 L N 1.250 122.406 121.223 -0.113 0.000 2.046 279 L HA 0.077 4.416 4.340 -0.001 0.000 0.208 279 L C 2.598 179.227 176.870 -0.402 0.000 1.077 279 L CA 1.920 56.696 54.840 -0.107 0.000 0.747 279 L CB -1.152 40.959 42.059 0.086 0.000 0.896 279 L HN 0.322 nan 8.230 nan 0.000 0.432 280 G N -1.276 107.122 108.800 -0.669 0.000 2.422 280 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 280 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 280 G C 1.813 176.345 174.900 -0.614 0.000 1.146 280 G CA 0.570 44.907 45.100 -1.271 0.000 0.769 280 G HN 0.318 nan 8.290 nan 0.000 0.547 281 R N 0.202 120.510 120.500 -0.321 0.000 2.075 281 R HA 0.057 4.397 4.340 -0.001 0.000 0.232 281 R C 3.013 179.223 176.300 -0.149 0.000 1.126 281 R CA 1.079 57.071 56.100 -0.180 0.000 0.963 281 R CB -0.270 29.957 30.300 -0.121 0.000 0.858 281 R HN 0.360 nan 8.270 nan 0.000 0.435 282 A N 0.421 123.149 122.820 -0.154 0.000 1.898 282 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 282 A C 1.808 179.347 177.584 -0.074 0.000 1.181 282 A CA 1.155 53.136 52.037 -0.094 0.000 0.620 282 A CB -0.072 18.879 19.000 -0.082 0.000 0.819 282 A HN 0.146 nan 8.150 nan 0.000 0.442 283 L N -1.522 119.632 121.223 -0.115 0.000 2.585 283 L HA 0.336 4.676 4.340 -0.001 0.000 0.226 283 L C 1.321 178.224 176.870 0.055 0.000 1.113 283 L CA 1.104 55.948 54.840 0.006 0.000 0.876 283 L CB 0.240 42.373 42.059 0.123 0.000 1.072 283 L HN 0.570 nan 8.230 nan 0.000 0.468 284 G N 0.151 108.911 108.800 -0.067 0.000 2.303 284 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 284 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 284 G C -0.094 174.840 174.900 0.056 0.000 1.106 284 G CA 0.236 45.327 45.100 -0.014 0.000 0.900 284 G HN 0.258 nan 8.290 nan 0.000 0.495 285 F N -1.800 118.137 119.950 -0.021 0.000 2.664 285 F HA 0.818 5.345 4.527 -0.000 0.000 0.317 285 F C -0.741 175.072 175.800 0.022 0.000 1.108 285 F CA -2.311 55.646 58.000 -0.071 0.000 0.957 285 F CB 1.311 40.199 39.000 -0.187 0.000 1.365 285 F HN -0.010 nan 8.300 nan 0.000 0.475 286 D N 1.306 121.879 120.400 0.288 0.000 2.359 286 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 286 D C 0.612 177.117 176.300 0.342 0.000 1.118 286 D CA -0.397 53.718 54.000 0.191 0.000 0.844 286 D CB 0.598 41.439 40.800 0.068 0.000 1.059 286 D HN 0.667 nan 8.370 nan 0.000 0.493 287 Y N 3.397 123.848 120.300 0.250 0.000 2.403 287 Y HA -0.056 4.493 4.550 -0.001 0.000 0.291 287 Y C 1.806 177.850 175.900 0.240 0.000 1.143 287 Y CA 0.739 59.025 58.100 0.310 0.000 1.257 287 Y CB -0.237 38.314 38.460 0.151 0.000 0.984 287 Y HN 0.233 nan 8.280 nan 0.000 0.550 288 R N 0.930 121.018 120.500 -0.685 0.000 2.127 288 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 288 R C 2.243 178.494 176.300 -0.081 0.000 1.134 288 R CA 1.750 57.554 56.100 -0.493 0.000 0.975 288 R CB -0.544 29.455 30.300 -0.502 0.000 0.865 288 R HN 0.554 nan 8.270 nan 0.000 0.447 289 V N -1.705 118.230 119.914 0.035 0.000 3.217 289 V HA -0.005 4.114 4.120 -0.001 0.000 0.264 289 V C 1.584 177.742 176.094 0.107 0.000 1.135 289 V CA 1.264 63.629 62.300 0.108 0.000 1.142 289 V CB -0.428 31.504 31.823 0.182 0.000 0.754 289 V HN 0.195 nan 8.190 nan 0.000 0.484 290 L N -0.317 120.983 121.223 0.129 0.000 2.529 290 L HA 0.263 4.602 4.340 -0.001 0.000 0.223 290 L C 0.719 177.641 176.870 0.086 0.000 1.113 290 L CA -0.127 54.766 54.840 0.088 0.000 0.861 290 L CB 0.011 42.160 42.059 0.150 0.000 1.012 290 L HN 0.271 nan 8.230 nan 0.000 0.461 291 L N 1.142 122.423 121.223 0.098 0.000 2.417 291 L HA 0.226 4.565 4.340 -0.001 0.000 0.268 291 L C -1.686 175.224 176.870 0.066 0.000 1.158 291 L CA -1.852 53.044 54.840 0.094 0.000 0.819 291 L CB -0.526 41.594 42.059 0.101 0.000 1.112 291 L HN -0.135 nan 8.230 nan 0.000 0.458 292 P HA 0.267 nan 4.420 nan 0.000 0.271 292 P C -1.087 176.244 177.300 0.052 0.000 1.216 292 P CA -0.402 62.727 63.100 0.047 0.000 0.776 292 P CB 0.821 32.546 31.700 0.041 0.000 0.881 293 A N 2.582 125.433 122.820 0.052 0.000 2.299 293 A HA 0.465 4.785 4.320 -0.001 0.000 0.332 293 A C -0.256 177.361 177.584 0.055 0.000 1.131 293 A CA -0.761 51.311 52.037 0.059 0.000 0.844 293 A CB 0.276 19.319 19.000 0.072 0.000 1.251 293 A HN 0.619 nan 8.150 nan 0.000 0.486 294 D N 1.123 121.562 120.400 0.065 0.000 2.525 294 D HA 0.078 4.717 4.640 -0.001 0.000 0.235 294 D C -0.363 175.980 176.300 0.072 0.000 1.137 294 D CA 0.353 54.396 54.000 0.071 0.000 0.868 294 D CB 0.035 40.886 40.800 0.086 0.000 1.180 294 D HN 0.444 nan 8.370 nan 0.000 0.465 295 D N 0.347 120.776 120.400 0.049 0.000 2.362 295 D HA 0.139 4.779 4.640 -0.001 0.000 0.238 295 D C 0.280 176.598 176.300 0.031 0.000 1.212 295 D CA 0.372 54.389 54.000 0.029 0.000 0.902 295 D CB 0.654 41.466 40.800 0.020 0.000 1.180 295 D HN 0.301 nan 8.370 nan 0.000 0.445 301 G N 0.816 109.569 108.800 -0.077 0.000 2.422 301 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 301 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 301 G C 1.282 176.221 174.900 0.066 0.000 1.146 301 G CA 1.416 46.492 45.100 -0.041 0.000 0.769 301 G HN 0.520 nan 8.290 nan 0.000 0.547 302 K N 0.058 120.496 120.400 0.064 0.000 2.097 302 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 302 K C 2.722 179.373 176.600 0.084 0.000 1.050 302 K CA 1.659 57.987 56.287 0.070 0.000 0.938 302 K CB -0.138 32.404 32.500 0.070 0.000 0.718 302 K HN 0.506 nan 8.250 nan 0.000 0.442 303 T N -2.549 112.074 114.554 0.114 0.000 3.065 303 T HA -0.033 4.317 4.350 -0.001 0.000 0.252 303 T C 0.574 175.364 174.700 0.150 0.000 1.099 303 T CA -0.591 61.561 62.100 0.087 0.000 1.063 303 T CB -0.220 68.681 68.868 0.055 0.000 0.948 303 T HN 0.204 nan 8.240 nan 0.000 0.506 304 W N 3.653 124.970 121.300 0.028 0.000 2.476 304 W HA 0.162 4.823 4.660 0.001 0.000 0.338 304 W C -1.215 175.323 176.519 0.032 0.000 1.328 304 W CA 0.694 58.064 57.345 0.042 0.000 1.300 304 W CB -0.131 29.319 29.460 -0.017 0.000 1.252 304 W HN 0.088 nan 8.180 nan 0.000 0.568 305 T N 4.853 119.282 114.554 -0.209 0.000 2.833 305 T HA 0.152 4.501 4.350 -0.001 0.000 0.297 305 T C 0.417 175.010 174.700 -0.178 0.000 1.015 305 T CA -0.446 61.589 62.100 -0.110 0.000 0.963 305 T CB 1.208 70.020 68.868 -0.092 0.000 0.955 305 T HN 0.386 nan 8.240 nan 0.000 0.449 306 T N 0.776 115.317 114.554 -0.021 0.000 2.788 306 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 306 T C 1.779 176.442 174.700 -0.062 0.000 1.007 306 T CA -0.780 61.320 62.100 -0.000 0.000 1.005 306 T CB 0.452 69.373 68.868 0.088 0.000 1.012 306 T HN 0.366 nan 8.240 nan 0.000 0.530 307 I N 0.492 121.009 120.570 -0.088 0.000 2.151 307 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 307 I C 2.910 178.933 176.117 -0.156 0.000 1.080 307 I CA 2.015 63.216 61.300 -0.165 0.000 1.339 307 I CB -0.544 37.345 38.000 -0.186 0.000 1.039 307 I HN 0.901 nan 8.210 nan 0.000 0.409 308 E N 1.088 121.226 120.200 -0.102 0.000 2.058 308 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 308 E C 1.714 178.274 176.600 -0.066 0.000 0.997 308 E CA 1.860 58.211 56.400 -0.080 0.000 0.801 308 E CB -0.065 29.605 29.700 -0.050 0.000 0.746 308 E HN 0.437 nan 8.360 nan 0.000 0.450 309 D N 0.105 120.479 120.400 -0.043 0.000 2.116 309 D HA -0.136 4.504 4.640 -0.001 0.000 0.193 309 D C 2.167 178.438 176.300 -0.049 0.000 0.998 309 D CA 1.441 55.423 54.000 -0.029 0.000 0.836 309 D CB -0.351 40.444 40.800 -0.009 0.000 0.951 309 D HN 0.102 nan 8.370 nan 0.000 0.449 310 S N 0.125 115.778 115.700 -0.079 0.000 2.368 310 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 310 S C 1.906 176.411 174.600 -0.158 0.000 1.029 310 S CA 0.577 58.719 58.200 -0.096 0.000 0.988 310 S CB 0.077 63.212 63.200 -0.108 0.000 0.838 310 S HN 0.241 nan 8.310 nan 0.000 0.462 311 R N 0.935 121.318 120.500 -0.195 0.000 2.096 311 R HA -0.045 4.295 4.340 -0.001 0.000 0.240 311 R C 2.550 178.811 176.300 -0.065 0.000 1.139 311 R CA 1.422 57.425 56.100 -0.161 0.000 0.952 311 R CB -0.273 29.940 30.300 -0.145 0.000 0.854 311 R HN 0.275 nan 8.270 nan 0.000 0.436 312 R N 0.279 120.749 120.500 -0.049 0.000 2.120 312 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 312 R C 2.309 178.608 176.300 -0.002 0.000 1.123 312 R CA 1.732 57.821 56.100 -0.019 0.000 0.975 312 R CB -0.091 30.198 30.300 -0.018 0.000 0.866 312 R HN 0.273 nan 8.270 nan 0.000 0.446 313 S N 0.034 115.730 115.700 -0.006 0.000 2.603 313 S HA 0.055 4.525 4.470 -0.001 0.000 0.220 313 S C 0.562 175.190 174.600 0.048 0.000 0.967 313 S CA -0.269 57.938 58.200 0.011 0.000 0.920 313 S CB 0.016 63.215 63.200 -0.001 0.000 0.773 313 S HN 0.108 nan 8.310 nan 0.000 0.529 314 R N 2.750 123.292 120.500 0.071 0.000 2.523 314 R HA 0.120 4.460 4.340 -0.001 0.000 0.281 314 R C 0.445 176.827 176.300 0.136 0.000 0.969 314 R CA 0.536 56.732 56.100 0.160 0.000 1.093 314 R CB 0.168 30.592 30.300 0.206 0.000 0.917 314 R HN 0.540 nan 8.270 nan 0.000 0.408 315 R N 0.964 121.560 120.500 0.160 0.000 2.739 315 R HA 0.268 4.608 4.340 -0.001 0.000 0.271 315 R C -1.273 175.121 176.300 0.156 0.000 1.010 315 R CA -0.818 55.361 56.100 0.132 0.000 0.897 315 R CB 0.694 31.061 30.300 0.111 0.000 1.236 315 R HN 0.334 nan 8.270 nan 0.000 0.466 316 T N 2.098 116.729 114.554 0.128 0.000 2.834 316 T HA 0.267 4.617 4.350 -0.001 0.000 0.298 316 T C -0.890 173.947 174.700 0.228 0.000 0.966 316 T CA 0.317 62.494 62.100 0.127 0.000 1.141 316 T CB -0.156 68.749 68.868 0.062 0.000 0.905 316 T HN 0.359 nan 8.240 nan 0.000 0.535 317 F N 3.778 123.775 119.950 0.077 0.000 2.532 317 F HA 0.528 5.055 4.527 -0.000 0.000 0.365 317 F C 0.899 176.771 175.800 0.121 0.000 1.112 317 F CA -0.289 57.774 58.000 0.105 0.000 1.082 317 F CB -0.143 38.938 39.000 0.135 0.000 1.319 317 F HN 0.837 nan 8.300 nan 0.000 0.457 318 G N 3.961 112.562 108.800 -0.333 0.000 2.660 318 G HA2 -0.458 3.502 3.960 -0.001 0.000 0.321 318 G HA3 -0.458 3.502 3.960 -0.001 0.000 0.321 318 G C 1.078 175.823 174.900 -0.260 0.000 1.246 318 G CA 0.925 45.830 45.100 -0.326 0.000 1.000 318 G HN 1.164 nan 8.290 nan 0.000 0.550 319 T N -1.849 112.439 114.554 -0.443 0.000 3.113 319 T HA 0.381 4.731 4.350 -0.001 0.000 0.256 319 T C 0.835 175.244 174.700 -0.485 0.000 1.131 319 T CA 1.399 63.206 62.100 -0.489 0.000 1.074 319 T CB -0.077 68.439 68.868 -0.587 0.000 0.944 319 T HN 0.558 nan 8.240 nan 0.000 0.516 320 Y N 1.110 121.401 120.300 -0.015 0.000 2.453 320 Y HA 0.625 5.175 4.550 -0.001 0.000 0.326 320 Y C 0.507 176.405 175.900 -0.004 0.000 1.186 320 Y CA -1.973 56.128 58.100 0.003 0.000 1.200 320 Y CB 0.871 39.389 38.460 0.096 0.000 1.247 320 Y HN 0.061 nan 8.280 nan 0.000 0.482 321 E N 1.030 121.261 120.200 0.051 0.000 2.197 321 E HA 0.711 5.060 4.350 -0.001 0.000 0.281 321 E C -1.335 175.303 176.600 0.063 0.000 0.995 321 E CA -0.697 55.689 56.400 -0.023 0.000 0.808 321 E CB 0.905 30.440 29.700 -0.276 0.000 1.093 321 E HN 0.757 nan 8.360 nan 0.000 0.394 322 A N 2.763 125.727 122.820 0.240 0.000 2.374 322 A HA 0.841 5.161 4.320 -0.001 0.000 0.317 322 A C -1.259 176.553 177.584 0.379 0.000 1.094 322 A CA -0.322 51.894 52.037 0.298 0.000 0.765 322 A CB 1.769 20.847 19.000 0.130 0.000 1.268 322 A HN 0.623 nan 8.150 nan 0.000 0.438 323 A N 0.997 124.048 122.820 0.384 0.000 2.475 323 A HA 0.799 5.118 4.320 -0.001 0.000 0.301 323 A C 0.081 177.756 177.584 0.152 0.000 1.059 323 A CA -0.381 51.785 52.037 0.215 0.000 0.710 323 A CB 1.198 20.204 19.000 0.010 0.000 1.288 323 A HN 0.948 nan 8.150 nan 0.000 0.408 327 S N -0.001 115.635 115.700 -0.106 0.000 2.651 327 S HA 1.001 5.471 4.470 -0.001 0.000 0.279 327 S C -0.503 174.006 174.600 -0.151 0.000 1.148 327 S CA -0.223 57.904 58.200 -0.122 0.000 0.837 327 S CB 1.760 64.886 63.200 -0.122 0.000 1.138 327 S HN 2.533 nan 8.310 nan 0.000 0.478 328 A N 0.068 122.766 122.820 -0.203 0.000 2.427 328 A HA 0.867 5.186 4.320 -0.001 0.000 0.298 328 A C 0.665 178.041 177.584 -0.347 0.000 1.036 328 A CA -0.407 51.409 52.037 -0.368 0.000 0.701 328 A CB 1.006 19.692 19.000 -0.524 0.000 1.250 328 A HN 1.784 nan 8.150 nan 0.000 0.412 329 A N 1.251 123.869 122.820 -0.338 0.000 2.019 329 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 329 A C 1.504 178.978 177.584 -0.183 0.000 1.164 329 A CA 1.772 53.682 52.037 -0.212 0.000 0.644 329 A CB -0.993 17.930 19.000 -0.129 0.000 0.805 329 A HN 1.025 nan 8.150 nan 0.000 0.449 330 H N -1.564 117.454 119.070 -0.088 0.000 2.559 330 H HA 0.213 4.769 4.556 -0.001 0.000 0.273 330 H C 0.048 175.292 175.328 -0.140 0.000 1.000 330 H CA 0.529 56.523 56.048 -0.090 0.000 1.195 330 H CB -0.287 29.452 29.762 -0.039 0.000 1.368 330 H HN 0.393 nan 8.280 nan 0.000 0.592 331 L N 1.682 122.831 121.223 -0.123 0.000 2.551 331 L HA 0.248 4.588 4.340 -0.001 0.000 0.248 331 L C -2.116 174.644 176.870 -0.184 0.000 1.509 331 L CA -1.454 53.313 54.840 -0.121 0.000 0.842 331 L CB 1.961 43.995 42.059 -0.043 0.000 1.087 331 L HN -0.080 nan 8.230 nan 0.000 0.512 332 P HA -0.052 nan 4.420 nan 0.000 0.226 332 P C 0.571 177.827 177.300 -0.072 0.000 1.153 332 P CA 0.872 63.821 63.100 -0.252 0.000 0.777 332 P CB 0.305 31.728 31.700 -0.463 0.000 0.794 333 D N -1.199 119.186 120.400 -0.026 0.000 2.349 333 D HA 0.055 4.694 4.640 -0.001 0.000 0.215 333 D C 0.362 176.694 176.300 0.054 0.000 1.016 333 D CA 0.320 54.370 54.000 0.082 0.000 0.870 333 D CB 0.008 40.889 40.800 0.135 0.000 0.917 333 D HN 0.156 nan 8.370 nan 0.000 0.524 334 L N 1.578 122.812 121.223 0.019 0.000 2.280 334 L HA 0.377 4.716 4.340 -0.001 0.000 0.287 334 L C -0.658 176.217 176.870 0.009 0.000 1.023 334 L CA -0.823 54.047 54.840 0.050 0.000 0.819 334 L CB 1.426 43.504 42.059 0.032 0.000 1.212 334 L HN -0.158 nan 8.230 nan 0.000 0.420 335 V N 1.847 121.770 119.914 0.014 0.000 3.007 335 V HA 1.092 5.212 4.120 -0.001 0.000 0.311 335 V C -0.319 175.670 176.094 -0.175 0.000 1.120 335 V CA -0.025 62.218 62.300 -0.096 0.000 0.980 335 V CB 1.514 33.256 31.823 -0.135 0.000 1.033 335 V HN 0.960 nan 8.190 nan 0.000 0.429 336 G N 1.149 109.775 108.800 -0.290 0.000 2.746 336 G HA2 0.703 4.663 3.960 -0.001 0.000 0.297 336 G HA3 0.703 4.663 3.960 -0.001 0.000 0.297 336 G C -1.191 173.362 174.900 -0.578 0.000 1.426 336 G CA -0.490 44.280 45.100 -0.550 0.000 0.989 336 G HN 1.110 nan 8.290 nan 0.000 0.520 337 S N -0.132 115.140 115.700 -0.715 0.000 2.546 337 S HA 0.639 5.108 4.470 -0.001 0.000 0.274 337 S C -1.231 173.011 174.600 -0.597 0.000 1.121 337 S CA -0.578 57.301 58.200 -0.535 0.000 0.887 337 S CB 1.361 64.363 63.200 -0.329 0.000 1.094 337 S HN 0.455 nan 8.310 nan 0.000 0.474 338 F N 1.945 121.793 119.950 -0.170 0.000 2.420 338 F HA 0.490 5.016 4.527 -0.001 0.000 0.352 338 F C 0.115 176.008 175.800 0.156 0.000 1.108 338 F CA -0.616 57.369 58.000 -0.024 0.000 1.162 338 F CB 0.446 39.439 39.000 -0.011 0.000 1.118 338 F HN 0.174 nan 8.300 nan 0.000 0.510 339 L N 4.412 125.773 121.223 0.229 0.000 2.325 339 L HA 0.514 4.854 4.340 -0.001 0.000 0.281 339 L C -0.088 176.779 176.870 -0.005 0.000 1.004 339 L CA -0.753 54.136 54.840 0.082 0.000 0.823 339 L CB 1.903 43.880 42.059 -0.136 0.000 1.236 339 L HN 0.608 nan 8.230 nan 0.000 0.415 340 R N 2.286 122.653 120.500 -0.222 0.000 2.312 340 R HA 0.681 5.020 4.340 -0.001 0.000 0.311 340 R C -0.852 175.367 176.300 -0.134 0.000 1.004 340 R CA -0.396 55.460 56.100 -0.406 0.000 0.902 340 R CB 1.505 31.142 30.300 -1.105 0.000 1.073 340 R HN 0.436 nan 8.270 nan 0.000 0.457 350 L N 1.755 122.875 121.223 -0.172 0.000 2.341 350 L HA 0.738 5.078 4.340 -0.001 0.000 0.278 350 L C -0.620 176.134 176.870 -0.194 0.000 1.005 350 L CA -0.794 53.911 54.840 -0.225 0.000 0.818 350 L CB 2.022 43.805 42.059 -0.460 0.000 1.259 350 L HN 0.352 nan 8.230 nan 0.000 0.418 351 I N 1.982 122.561 120.570 0.014 0.000 2.610 351 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 351 I C -1.696 174.441 176.117 0.033 0.000 1.163 351 I CA -0.117 61.233 61.300 0.084 0.000 1.044 351 I CB 2.351 40.433 38.000 0.137 0.000 1.251 351 I HN 0.599 nan 8.210 nan 0.000 0.424 352 D N 3.520 123.875 120.400 -0.075 0.000 2.340 352 D HA 0.307 4.947 4.640 -0.001 0.000 0.240 352 D C 0.108 176.040 176.300 -0.614 0.000 1.001 352 D CA -0.220 53.636 54.000 -0.240 0.000 0.888 352 D CB 1.223 41.896 40.800 -0.212 0.000 1.310 352 D HN 0.659 nan 8.370 nan 0.000 0.474 353 H N -0.007 118.739 119.070 -0.540 0.000 2.547 353 H HA 0.584 5.140 4.556 -0.001 0.000 0.266 353 H C -0.127 174.996 175.328 -0.342 0.000 0.988 353 H CA 0.169 55.736 56.048 -0.802 0.000 1.147 353 H CB 0.189 29.930 29.762 -0.036 0.000 1.365 353 H HN 0.252 nan 8.280 nan 0.000 0.589 354 A N 0.023 122.589 122.820 -0.424 0.000 2.593 354 A HA 0.390 4.710 4.320 -0.001 0.000 0.304 354 A C -0.947 176.513 177.584 -0.206 0.000 1.233 354 A CA -1.025 50.904 52.037 -0.179 0.000 0.661 354 A CB 0.690 19.643 19.000 -0.078 0.000 1.338 354 A HN 0.346 nan 8.150 nan 0.000 0.495 355 E N 1.030 121.170 120.200 -0.100 0.000 2.398 355 E HA 0.255 4.605 4.350 -0.001 0.000 0.263 355 E C -0.948 175.523 176.600 -0.216 0.000 1.046 355 E CA -0.144 56.148 56.400 -0.179 0.000 0.908 355 E CB 0.364 30.140 29.700 0.127 0.000 0.963 355 E HN 0.420 nan 8.360 nan 0.000 0.431 356 N N 1.295 119.730 118.700 -0.441 0.000 2.314 356 N HA 0.336 5.076 4.740 -0.001 0.000 0.304 356 N C -1.361 173.891 175.510 -0.429 0.000 1.073 356 N CA -0.595 52.212 53.050 -0.406 0.000 0.822 356 N CB 1.322 39.529 38.487 -0.468 0.000 1.280 356 N HN 0.350 nan 8.380 nan 0.000 0.489 357 H N 0.574 119.542 119.070 -0.170 0.000 2.547 357 H HA 0.423 4.979 4.556 -0.000 0.000 0.342 357 H C -0.952 174.333 175.328 -0.071 0.000 1.048 357 H CA -0.258 55.818 56.048 0.046 0.000 1.204 357 H CB 0.880 30.782 29.762 0.234 0.000 1.493 357 H HN 0.429 nan 8.280 nan 0.000 0.511 358 Y N 1.242 121.707 120.300 0.275 0.000 2.429 358 Y HA 0.504 5.054 4.550 -0.000 0.000 0.342 358 Y C -0.583 175.447 175.900 0.217 0.000 1.004 358 Y CA -0.976 57.258 58.100 0.225 0.000 1.075 358 Y CB 2.163 40.832 38.460 0.348 0.000 1.214 358 Y HN 0.412 nan 8.280 nan 0.000 0.455 359 V N 4.245 124.340 119.914 0.302 0.000 2.577 359 V HA 0.562 4.682 4.120 -0.001 0.000 0.303 359 V C -1.308 174.833 176.094 0.077 0.000 1.042 359 V CA -0.797 61.624 62.300 0.201 0.000 0.872 359 V CB 1.707 33.645 31.823 0.193 0.000 0.998 359 V HN 0.560 nan 8.190 nan 0.000 0.423 360 V N 6.345 126.284 119.914 0.043 0.000 2.508 360 V HA 0.280 4.399 4.120 -0.001 0.000 0.281 360 V C 1.435 177.535 176.094 0.011 0.000 1.041 360 V CA 0.820 63.098 62.300 -0.036 0.000 1.016 360 V CB 1.095 32.912 31.823 -0.009 0.000 0.984 360 V HN 1.082 nan 8.190 nan 0.000 0.478 361 T N 0.478 115.034 114.554 0.004 0.000 2.971 361 T HA 0.284 4.634 4.350 -0.001 0.000 0.252 361 T C 0.305 175.021 174.700 0.027 0.000 1.022 361 T CA -0.004 62.115 62.100 0.032 0.000 0.980 361 T CB 0.468 69.374 68.868 0.064 0.000 1.044 361 T HN 0.641 nan 8.240 nan 0.000 0.501 362 E N -0.194 120.013 120.200 0.013 0.000 2.363 362 E HA 0.483 4.832 4.350 -0.001 0.000 0.281 362 E C -0.505 176.099 176.600 0.006 0.000 0.953 362 E CA -0.243 56.167 56.400 0.016 0.000 0.778 362 E CB 1.540 31.258 29.700 0.030 0.000 1.220 362 E HN 0.554 nan 8.360 nan 0.000 0.431 363 G N 2.556 111.365 108.800 0.016 0.000 2.746 363 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.685 363 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.685 363 G C -0.849 174.075 174.900 0.040 0.000 1.350 363 G CA -0.229 44.885 45.100 0.023 0.000 0.837 363 G HN 0.554 nan 8.290 nan 0.000 0.564 364 R N 0.305 120.836 120.500 0.051 0.000 2.230 364 R HA 0.568 4.908 4.340 -0.001 0.000 0.337 364 R C 0.126 176.488 176.300 0.103 0.000 1.063 364 R CA -0.617 55.526 56.100 0.072 0.000 0.935 364 R CB -0.057 30.278 30.300 0.058 0.000 1.121 364 R HN 0.476 nan 8.270 nan 0.000 0.486 365 L N 2.930 124.244 121.223 0.152 0.000 2.331 365 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 365 L C -0.040 177.012 176.870 0.304 0.000 1.022 365 L CA -0.883 54.106 54.840 0.250 0.000 0.812 365 L CB 2.296 44.520 42.059 0.274 0.000 1.257 365 L HN 0.545 nan 8.230 nan 0.000 0.435 366 T N 3.203 117.928 114.554 0.286 0.000 2.771 366 T HA 0.433 4.782 4.350 -0.001 0.000 0.281 366 T C -0.549 174.140 174.700 -0.018 0.000 0.982 366 T CA -0.343 61.843 62.100 0.144 0.000 0.978 366 T CB 1.430 70.362 68.868 0.106 0.000 0.930 366 T HN 0.237 nan 8.240 nan 0.000 0.447 367 L N 3.991 125.051 121.223 -0.272 0.000 2.264 367 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 367 L C -0.252 176.496 176.870 -0.204 0.000 1.044 367 L CA -0.005 54.401 54.840 -0.723 0.000 0.807 367 L CB 0.616 42.000 42.059 -1.125 0.000 1.192 367 L HN 0.569 nan 8.230 nan 0.000 0.425 368 E N 4.710 124.778 120.200 -0.220 0.000 2.183 368 E HA 0.540 4.890 4.350 -0.001 0.000 0.271 368 E C -1.711 174.950 176.600 0.103 0.000 0.919 368 E CA -0.480 55.864 56.400 -0.094 0.000 0.781 368 E CB 1.553 31.150 29.700 -0.172 0.000 1.140 368 E HN 0.690 nan 8.360 nan 0.000 0.402 369 W N 1.146 122.367 121.300 -0.131 0.000 3.047 369 W HA 0.496 5.156 4.660 -0.000 0.000 0.341 369 W C -1.476 175.019 176.519 -0.041 0.000 1.225 369 W CA -0.820 56.482 57.345 -0.073 0.000 1.150 369 W CB 0.817 30.230 29.460 -0.080 0.000 1.470 369 W HN 0.117 nan 8.180 nan 0.000 0.578 370 D N 1.342 121.821 120.400 0.131 0.000 2.349 370 D HA 0.482 5.122 4.640 -0.001 0.000 0.232 370 D C 0.003 176.404 176.300 0.168 0.000 1.071 370 D CA -0.080 53.939 54.000 0.031 0.000 0.832 370 D CB 1.739 42.563 40.800 0.040 0.000 1.086 370 D HN 0.723 nan 8.370 nan 0.000 0.504 371 G N 1.542 110.403 108.800 0.101 0.000 3.211 371 G HA2 0.412 4.372 3.960 -0.001 0.000 0.262 371 G HA3 0.412 4.372 3.960 -0.001 0.000 0.262 371 G C -1.770 173.191 174.900 0.101 0.000 1.352 371 G CA -0.876 44.347 45.100 0.206 0.000 1.004 371 G HN 0.116 nan 8.290 nan 0.000 0.559 372 P HA -0.017 nan 4.420 nan 0.000 0.221 372 P C 0.123 177.448 177.300 0.043 0.000 1.145 372 P CA 1.073 64.215 63.100 0.070 0.000 0.795 372 P CB 0.330 32.078 31.700 0.079 0.000 0.775 373 D N -0.564 119.857 120.400 0.036 0.000 2.424 373 D HA 0.275 4.914 4.640 -0.001 0.000 0.220 373 D C 1.307 177.588 176.300 -0.032 0.000 1.150 373 D CA 0.499 54.502 54.000 0.005 0.000 0.831 373 D CB 0.715 41.521 40.800 0.010 0.000 0.981 373 D HN 0.164 nan 8.370 nan 0.000 0.500 374 G N 1.976 110.755 108.800 -0.036 0.000 2.615 374 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 374 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 374 G C -2.640 172.176 174.900 -0.140 0.000 1.339 374 G CA -1.186 43.875 45.100 -0.065 0.000 0.884 374 G HN 0.002 nan 8.290 nan 0.000 0.559 375 P HA 0.456 nan 4.420 nan 0.000 0.261 375 P C 0.052 177.123 177.300 -0.383 0.000 1.183 375 P CA 1.241 64.196 63.100 -0.241 0.000 0.761 375 P CB 0.872 32.475 31.700 -0.161 0.000 0.785 376 A N 2.725 125.122 122.820 -0.705 0.000 2.479 376 A HA 0.859 5.178 4.320 -0.001 0.000 0.296 376 A C -0.586 176.320 177.584 -1.130 0.000 1.121 376 A CA -0.335 51.111 52.037 -0.985 0.000 0.743 376 A CB 1.621 19.791 19.000 -1.382 0.000 1.323 376 A HN 0.523 nan 8.150 nan 0.000 0.415 377 S N -0.932 114.264 115.700 -0.840 0.000 2.565 377 S HA 0.711 5.181 4.470 -0.001 0.000 0.269 377 S C -1.621 172.895 174.600 -0.140 0.000 1.153 377 S CA -0.317 57.629 58.200 -0.423 0.000 0.835 377 S CB 1.149 64.214 63.200 -0.225 0.000 1.122 377 S HN 2.167 nan 8.310 nan 0.000 0.462 378 V N 1.226 121.152 119.914 0.020 0.000 2.888 378 V HA 0.695 4.815 4.120 -0.001 0.000 0.309 378 V C -1.051 175.031 176.094 -0.019 0.000 1.114 378 V CA -0.492 61.774 62.300 -0.057 0.000 0.940 378 V CB 1.730 33.386 31.823 -0.279 0.000 1.021 378 V HN 1.136 nan 8.190 nan 0.000 0.426 379 E N 6.028 126.225 120.200 -0.004 0.000 2.175 379 E HA 0.617 4.967 4.350 -0.001 0.000 0.278 379 E C -1.834 174.815 176.600 0.081 0.000 0.969 379 E CA -0.585 55.849 56.400 0.056 0.000 0.796 379 E CB 1.544 31.272 29.700 0.048 0.000 1.104 379 E HN 0.696 nan 8.360 nan 0.000 0.395 380 L N 3.690 125.002 121.223 0.148 0.000 2.408 380 L HA 0.446 4.786 4.340 -0.001 0.000 0.268 380 L C -0.131 176.822 176.870 0.138 0.000 0.986 380 L CA -0.762 54.176 54.840 0.162 0.000 0.820 380 L CB 2.113 44.322 42.059 0.249 0.000 1.303 380 L HN 0.633 nan 8.230 nan 0.000 0.411 381 E N 2.558 122.820 120.200 0.102 0.000 2.254 381 E HA 0.416 4.766 4.350 -0.001 0.000 0.258 381 E C -2.460 174.179 176.600 0.065 0.000 1.033 381 E CA -2.053 54.391 56.400 0.073 0.000 0.893 381 E CB 0.814 30.547 29.700 0.055 0.000 1.204 381 E HN 0.288 nan 8.360 nan 0.000 0.425 382 P HA -0.070 nan 4.420 nan 0.000 0.264 382 P C -0.705 176.616 177.300 0.035 0.000 1.183 382 P CA 0.867 63.987 63.100 0.033 0.000 0.763 382 P CB 0.285 31.997 31.700 0.020 0.000 0.807 383 D N -0.371 120.053 120.400 0.040 0.000 2.439 383 D HA -0.123 4.517 4.640 -0.001 0.000 0.172 383 D C 0.862 177.213 176.300 0.085 0.000 1.026 383 D CA 2.003 56.028 54.000 0.041 0.000 1.043 383 D CB -1.855 38.949 40.800 0.005 0.000 1.098 383 D HN 0.589 nan 8.370 nan 0.000 0.467 384 G N 0.315 109.176 108.800 0.103 0.000 2.491 384 G HA2 0.452 4.411 3.960 -0.001 0.000 0.242 384 G HA3 0.452 4.411 3.960 -0.001 0.000 0.242 384 G C 0.274 175.286 174.900 0.188 0.000 1.266 384 G CA 0.847 46.035 45.100 0.146 0.000 0.844 384 G HN 0.572 nan 8.290 nan 0.000 0.571 385 S N -0.124 115.713 115.700 0.228 0.000 2.618 385 S HA 0.890 5.360 4.470 -0.001 0.000 0.277 385 S C -0.471 174.319 174.600 0.317 0.000 1.138 385 S CA -0.221 58.146 58.200 0.278 0.000 0.844 385 S CB 2.066 65.408 63.200 0.238 0.000 1.127 385 S HN 1.921 nan 8.310 nan 0.000 0.474 386 A N 0.163 123.206 122.820 0.373 0.000 2.566 386 A HA 0.841 5.160 4.320 -0.001 0.000 0.292 386 A C -2.064 175.714 177.584 0.324 0.000 1.112 386 A CA -0.819 51.403 52.037 0.309 0.000 0.707 386 A CB 1.113 20.245 19.000 0.220 0.000 1.302 386 A HN 1.319 nan 8.150 nan 0.000 0.409 387 W N 1.067 122.341 121.300 -0.043 0.000 2.915 387 W HA 0.628 5.288 4.660 -0.001 0.000 0.337 387 W C -0.591 175.764 176.519 -0.273 0.000 1.102 387 W CA -0.014 57.206 57.345 -0.209 0.000 1.224 387 W CB 2.042 31.338 29.460 -0.273 0.000 1.416 387 W HN 0.966 nan 8.180 nan 0.000 0.503 388 T N 2.585 116.396 114.554 -1.237 0.000 2.824 388 T HA 0.679 5.028 4.350 -0.001 0.000 0.282 388 T C 0.277 173.874 174.700 -1.839 0.000 0.993 388 T CA -0.506 60.787 62.100 -1.345 0.000 0.967 388 T CB 1.311 69.617 68.868 -0.937 0.000 0.960 388 T HN 0.829 nan 8.240 nan 0.000 0.441 389 G N 2.647 110.486 108.800 -1.601 0.000 2.667 389 G HA2 0.495 4.455 3.960 -0.001 0.000 0.250 389 G HA3 0.495 4.455 3.960 -0.001 0.000 0.250 389 G C -2.637 172.015 174.900 -0.412 0.000 1.212 389 G CA -1.368 43.204 45.100 -0.879 0.000 0.874 389 G HN 0.625 nan 8.290 nan 0.000 0.561 390 P HA 0.141 nan 4.420 nan 0.000 0.264 390 P C -0.178 177.178 177.300 0.093 0.000 1.193 390 P CA 0.204 63.269 63.100 -0.058 0.000 0.763 390 P CB 0.035 31.805 31.700 0.116 0.000 0.810 391 F N -0.336 119.617 119.950 0.005 0.000 2.988 391 F HA -0.195 4.332 4.527 -0.001 0.000 0.287 391 F C 0.213 176.034 175.800 0.034 0.000 0.781 391 F CA 0.359 58.386 58.000 0.045 0.000 1.221 391 F CB -2.114 36.919 39.000 0.055 0.000 1.392 391 F HN 0.041 nan 8.300 nan 0.000 0.425 392 V N 1.229 121.202 119.914 0.098 0.000 2.389 392 V HA 0.205 4.324 4.120 -0.001 0.000 0.264 392 V C 0.938 177.160 176.094 0.214 0.000 1.049 392 V CA -0.438 61.910 62.300 0.079 0.000 0.932 392 V CB 1.315 33.068 31.823 -0.116 0.000 1.011 392 V HN 0.207 nan 8.190 nan 0.000 0.475 393 R N 5.741 126.371 120.500 0.216 0.000 2.442 393 R HA 0.343 4.682 4.340 -0.001 0.000 0.291 393 R C -0.186 176.265 176.300 0.251 0.000 1.069 393 R CA -0.059 56.163 56.100 0.203 0.000 1.022 393 R CB 0.297 30.672 30.300 0.125 0.000 0.976 393 R HN 0.994 nan 8.270 nan 0.000 0.443 394 H N 2.285 121.366 119.070 0.018 0.000 2.981 394 H HA 0.516 5.071 4.556 -0.001 0.000 0.327 394 H C -1.476 173.798 175.328 -0.091 0.000 1.342 394 H CA -1.291 54.732 56.048 -0.042 0.000 1.123 394 H CB 1.178 30.870 29.762 -0.116 0.000 1.851 394 H HN 0.784 nan 8.280 nan 0.000 0.531 395 R N -0.217 120.142 120.500 -0.235 0.000 2.692 395 R HA 0.418 4.757 4.340 -0.001 0.000 0.269 395 R C -2.183 173.879 176.300 -0.396 0.000 1.030 395 R CA -0.914 55.042 56.100 -0.240 0.000 0.882 395 R CB 1.397 31.564 30.300 -0.221 0.000 1.250 395 R HN 0.472 nan 8.270 nan 0.000 0.465 396 W N 1.064 122.321 121.300 -0.072 0.000 2.478 396 W HA 0.477 5.137 4.660 -0.001 0.000 0.318 396 W C -0.012 176.466 176.519 -0.069 0.000 1.062 396 W CA -0.263 57.040 57.345 -0.070 0.000 1.210 396 W CB 1.588 31.049 29.460 0.002 0.000 1.325 396 W HN 0.506 nan 8.180 nan 0.000 0.496 397 H N 0.791 120.032 119.070 0.284 0.000 2.670 397 H HA 0.785 5.341 4.556 -0.001 0.000 0.361 397 H C 0.599 176.027 175.328 0.167 0.000 1.169 397 H CA -0.284 55.864 56.048 0.167 0.000 1.198 397 H CB 2.074 31.879 29.762 0.071 0.000 1.700 397 H HN 0.683 nan 8.280 nan 0.000 0.542 398 G N 0.149 109.093 108.800 0.239 0.000 2.396 398 G HA2 0.064 4.023 3.960 -0.001 0.000 0.254 398 G HA3 0.064 4.023 3.960 -0.001 0.000 0.254 398 G C -0.892 174.062 174.900 0.090 0.000 1.248 398 G CA -0.470 44.713 45.100 0.138 0.000 1.033 398 G HN 0.963 nan 8.290 nan 0.000 0.502 399 T N -3.237 111.349 114.554 0.054 0.000 3.031 399 T HA 0.777 5.127 4.350 -0.001 0.000 0.305 399 T C 0.042 174.745 174.700 0.005 0.000 0.985 399 T CA 0.367 62.476 62.100 0.015 0.000 1.008 399 T CB 1.408 70.275 68.868 -0.002 0.000 1.005 399 T HN 2.577 nan 8.240 nan 0.000 0.444 400 G N 1.921 110.711 108.800 -0.017 0.000 3.716 400 G HA2 0.447 4.407 3.960 -0.001 0.000 0.243 400 G HA3 0.447 4.407 3.960 -0.001 0.000 0.243 400 G C -0.725 174.127 174.900 -0.079 0.000 3.921 400 G CA -0.658 44.419 45.100 -0.039 0.000 0.492 400 G HN 0.882 nan 8.290 nan 0.000 0.256 401 T N 0.364 114.876 114.554 -0.071 0.000 3.011 401 T HA 0.652 5.002 4.350 -0.001 0.000 0.303 401 T C -1.045 173.585 174.700 -0.116 0.000 0.997 401 T CA -0.601 61.469 62.100 -0.049 0.000 1.007 401 T CB 2.410 71.326 68.868 0.081 0.000 1.017 401 T HN 0.853 nan 8.240 nan 0.000 0.443 402 V N 4.714 124.519 119.914 -0.181 0.000 2.876 402 V HA 0.656 4.776 4.120 -0.001 0.000 0.312 402 V C -1.378 174.649 176.094 -0.111 0.000 1.085 402 V CA -1.116 61.031 62.300 -0.254 0.000 0.945 402 V CB 1.798 33.185 31.823 -0.727 0.000 1.017 402 V HN 0.813 nan 8.190 nan 0.000 0.428 403 L N 5.408 126.584 121.223 -0.078 0.000 2.276 403 L HA 0.571 4.911 4.340 -0.001 0.000 0.286 403 L C -0.038 176.636 176.870 -0.327 0.000 1.061 403 L CA -0.307 54.389 54.840 -0.241 0.000 0.807 403 L CB 1.163 43.112 42.059 -0.184 0.000 1.177 403 L HN 0.580 nan 8.230 nan 0.000 0.429 404 K N 3.869 123.919 120.400 -0.583 0.000 2.316 404 K HA 0.507 4.826 4.320 -0.001 0.000 0.267 404 K C -1.310 174.745 176.600 -0.908 0.000 1.025 404 K CA -0.397 55.501 56.287 -0.649 0.000 0.896 404 K CB 0.718 32.969 32.500 -0.414 0.000 1.124 404 K HN 0.243 nan 8.250 nan 0.000 0.451 405 F N 1.133 120.695 119.950 -0.647 0.000 2.483 405 F HA 0.644 5.171 4.527 -0.001 0.000 0.329 405 F C 0.864 176.311 175.800 -0.589 0.000 1.064 405 F CA -0.630 56.880 58.000 -0.818 0.000 0.986 405 F CB 2.344 40.381 39.000 -1.606 0.000 1.218 405 F HN 0.572 nan 8.300 nan 0.000 0.484 406 G N 0.177 108.869 108.800 -0.181 0.000 2.731 406 G HA2 0.592 4.551 3.960 -0.001 0.000 0.298 406 G HA3 0.592 4.551 3.960 -0.001 0.000 0.298 406 G C -1.611 173.451 174.900 0.270 0.000 1.424 406 G CA -0.665 44.452 45.100 0.029 0.000 1.029 406 G HN 0.835 nan 8.290 nan 0.000 0.518 407 S N -0.351 115.530 115.700 0.301 0.000 2.688 407 S HA 0.970 5.439 4.470 -0.001 0.000 0.275 407 S C -0.173 174.516 174.600 0.149 0.000 1.175 407 S CA -0.358 57.976 58.200 0.224 0.000 0.818 407 S CB 1.723 65.037 63.200 0.189 0.000 1.157 407 S HN 2.592 nan 8.310 nan 0.000 0.482 408 G N -0.857 108.004 108.800 0.101 0.000 2.801 408 G HA2 0.549 4.508 3.960 -0.001 0.000 0.648 408 G HA3 0.549 4.508 3.960 -0.001 0.000 0.648 408 G C 0.231 175.140 174.900 0.015 0.000 1.415 408 G CA -0.176 44.972 45.100 0.080 0.000 0.887 408 G HN 1.610 nan 8.290 nan 0.000 0.627 409 A N 1.198 123.957 122.820 -0.102 0.000 2.119 409 A HA 0.433 4.753 4.320 -0.001 0.000 0.216 409 A C 0.873 178.123 177.584 -0.557 0.000 1.152 409 A CA 1.593 53.424 52.037 -0.344 0.000 0.708 409 A CB -0.102 18.585 19.000 -0.523 0.000 0.805 409 A HN 1.012 nan 8.150 nan 0.000 0.460 410 H N -1.026 118.087 119.070 0.071 0.000 3.013 410 H HA 0.504 5.060 4.556 -0.000 0.000 0.326 410 H C -1.067 174.314 175.328 0.088 0.000 0.973 410 H CA -0.678 55.398 56.048 0.046 0.000 1.369 410 H CB 1.155 30.933 29.762 0.026 0.000 1.598 410 H HN 0.097 nan 8.280 nan 0.000 0.518 411 L N 3.206 124.561 121.223 0.221 0.000 2.281 411 L HA 0.463 4.802 4.340 -0.001 0.000 0.285 411 L C 0.985 177.961 176.870 0.177 0.000 1.074 411 L CA -0.373 54.515 54.840 0.081 0.000 0.817 411 L CB 0.870 42.836 42.059 -0.156 0.000 1.168 411 L HN 0.739 nan 8.230 nan 0.000 0.434 412 G N 1.305 110.143 108.800 0.064 0.000 2.613 412 G HA2 0.217 4.177 3.960 -0.001 0.000 0.303 412 G HA3 0.217 4.177 3.960 -0.001 0.000 0.303 412 G C 0.322 175.403 174.900 0.302 0.000 1.312 412 G CA -0.419 44.810 45.100 0.214 0.000 1.036 412 G HN 0.733 nan 8.290 nan 0.000 0.513 413 Y N -1.452 118.989 120.300 0.236 0.000 2.293 413 Y HA -0.059 4.491 4.550 -0.001 0.000 0.291 413 Y C 2.602 178.619 175.900 0.194 0.000 1.137 413 Y CA 1.626 59.896 58.100 0.282 0.000 1.202 413 Y CB -0.198 38.374 38.460 0.186 0.000 0.990 413 Y HN 0.461 nan 8.280 nan 0.000 0.537 414 Q N 0.759 120.235 119.800 -0.540 0.000 2.135 414 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 414 Q C 1.614 177.523 176.000 -0.150 0.000 0.981 414 Q CA 1.735 57.288 55.803 -0.416 0.000 0.856 414 Q CB -0.175 28.332 28.738 -0.384 0.000 0.902 414 Q HN 0.529 nan 8.270 nan 0.000 0.425 415 D N -0.337 119.994 120.400 -0.114 0.000 2.117 415 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 415 D C 1.374 177.585 176.300 -0.148 0.000 0.987 415 D CA 0.881 54.797 54.000 -0.139 0.000 0.829 415 D CB -0.263 40.418 40.800 -0.199 0.000 0.961 415 D HN 0.346 nan 8.370 nan 0.000 0.460 416 W N 0.691 121.985 121.300 -0.009 0.000 2.338 416 W HA -0.133 4.526 4.660 -0.001 0.000 0.304 416 W C 2.278 178.787 176.519 -0.017 0.000 1.212 416 W CA -0.043 57.296 57.345 -0.011 0.000 1.264 416 W CB -0.525 28.928 29.460 -0.011 0.000 1.142 416 W HN 0.003 nan 8.180 nan 0.000 0.512 417 L N 0.913 122.241 121.223 0.174 0.000 2.012 417 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 417 L C 2.337 179.240 176.870 0.054 0.000 1.073 417 L CA 2.437 57.324 54.840 0.079 0.000 0.748 417 L CB -0.972 41.087 42.059 -0.001 0.000 0.891 417 L HN -0.046 nan 8.230 nan 0.000 0.431 418 E N -0.581 119.632 120.200 0.022 0.000 2.072 418 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 418 E C 2.128 178.742 176.600 0.024 0.000 0.985 418 E CA 1.458 57.864 56.400 0.010 0.000 0.801 418 E CB -0.402 29.289 29.700 -0.015 0.000 0.750 418 E HN 0.555 nan 8.360 nan 0.000 0.452 419 L N 0.480 121.717 121.223 0.022 0.000 2.083 419 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 419 L C 2.537 179.464 176.870 0.095 0.000 1.083 419 L CA 1.765 56.624 54.840 0.032 0.000 0.752 419 L CB -0.864 41.187 42.059 -0.013 0.000 0.899 419 L HN 0.339 nan 8.230 nan 0.000 0.433 420 T N -4.287 110.348 114.554 0.135 0.000 3.007 420 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 420 T C 1.475 176.229 174.700 0.090 0.000 1.107 420 T CA 0.830 63.002 62.100 0.120 0.000 1.118 420 T CB -0.299 68.643 68.868 0.124 0.000 0.889 420 T HN 0.199 nan 8.240 nan 0.000 0.506 421 N N 1.371 120.115 118.700 0.074 0.000 2.322 421 N HA 0.107 4.846 4.740 -0.001 0.000 0.194 421 N C -0.362 175.194 175.510 0.076 0.000 1.126 421 N CA 0.247 53.337 53.050 0.067 0.000 0.845 421 N CB 0.367 38.882 38.487 0.046 0.000 0.976 421 N HN 0.468 nan 8.380 nan 0.000 0.475 422 T N 0.611 115.213 114.554 0.079 0.000 2.794 422 T HA 0.243 4.592 4.350 -0.001 0.000 0.280 422 T C -0.372 174.405 174.700 0.127 0.000 0.987 422 T CA -0.578 61.575 62.100 0.087 0.000 0.993 422 T CB 1.246 70.138 68.868 0.041 0.000 0.939 422 T HN -0.031 nan 8.240 nan 0.000 0.449 423 F N 3.755 123.712 119.950 0.011 0.000 2.472 423 F HA 0.196 4.723 4.527 -0.001 0.000 0.364 423 F C 0.988 176.792 175.800 0.008 0.000 1.090 423 F CA -0.894 57.113 58.000 0.011 0.000 1.188 423 F CB -0.271 38.734 39.000 0.008 0.000 1.105 423 F HN 0.778 nan 8.300 nan 0.000 0.536 424 E N 5.869 125.693 120.200 -0.627 0.000 2.246 424 E HA -0.212 4.138 4.350 -0.001 0.000 0.173 424 E C -1.999 174.473 176.600 -0.214 0.000 1.532 424 E CA 0.258 56.359 56.400 -0.499 0.000 0.672 424 E CB -0.833 28.440 29.700 -0.711 0.000 1.078 424 E HN 0.506 nan 8.360 nan 0.000 0.338 425 P HA -0.267 nan 4.420 nan 0.000 0.216 425 P C 1.377 178.620 177.300 -0.095 0.000 1.150 425 P CA 1.913 64.964 63.100 -0.082 0.000 0.837 425 P CB 0.129 31.795 31.700 -0.056 0.000 0.786 426 A N 0.697 123.454 122.820 -0.104 0.000 1.877 426 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 426 A C 2.518 180.045 177.584 -0.095 0.000 1.186 426 A CA 2.367 54.343 52.037 -0.103 0.000 0.620 426 A CB -1.582 17.361 19.000 -0.095 0.000 0.822 426 A HN 0.230 nan 8.150 nan 0.000 0.443 427 A N -1.106 121.654 122.820 -0.099 0.000 1.933 427 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 427 A C 2.288 179.843 177.584 -0.049 0.000 1.175 427 A CA 2.274 54.267 52.037 -0.074 0.000 0.628 427 A CB -1.186 17.765 19.000 -0.082 0.000 0.814 427 A HN 0.444 nan 8.150 nan 0.000 0.444 428 T N 0.121 114.645 114.554 -0.050 0.000 2.737 428 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 428 T C 1.766 176.439 174.700 -0.046 0.000 1.038 428 T CA 1.496 63.582 62.100 -0.024 0.000 1.144 428 T CB -0.327 68.532 68.868 -0.015 0.000 0.866 428 T HN 0.227 nan 8.240 nan 0.000 0.434 429 L N 0.799 121.973 121.223 -0.081 0.000 2.042 429 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 429 L C 2.623 179.428 176.870 -0.107 0.000 1.076 429 L CA 1.605 56.375 54.840 -0.117 0.000 0.749 429 L CB -0.537 41.440 42.059 -0.136 0.000 0.893 429 L HN 0.113 nan 8.230 nan 0.000 0.432 430 R N -1.128 119.323 120.500 -0.081 0.000 2.081 430 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 430 R C 2.502 178.777 176.300 -0.042 0.000 1.131 430 R CA 1.068 57.130 56.100 -0.063 0.000 0.960 430 R CB -0.115 30.154 30.300 -0.052 0.000 0.856 430 R HN 0.175 nan 8.270 nan 0.000 0.436 431 R N -0.357 120.129 120.500 -0.023 0.000 2.081 431 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 431 R C 2.112 178.432 176.300 0.033 0.000 1.131 431 R CA 1.681 57.789 56.100 0.012 0.000 0.960 431 R CB -0.718 29.600 30.300 0.030 0.000 0.856 431 R HN 0.401 nan 8.270 nan 0.000 0.436 432 G N 0.597 109.397 108.800 -0.001 0.000 2.448 432 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 432 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 432 G C 1.127 175.964 174.900 -0.107 0.000 1.127 432 G CA 0.188 45.268 45.100 -0.033 0.000 0.766 432 G HN 0.249 nan 8.290 nan 0.000 0.552 433 R N 0.000 120.436 120.500 -0.107 0.000 2.786 433 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 433 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 433 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 433 R HN 0.000 nan 8.270 nan 0.000 0.535