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 3g7d_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 PADDQXXGVG DATA SEQUENCE KTWTTIEDSR RSRRTFGTYE AASXASAAHL PDLVGSFLRV DXXXXXXDLI DATA SEQUENCE DHAENHYVVT EGRLTLEWDG PDGPASVELE PDGSAWTGPF VRHRWHGTGT DATA SEQUENCE VLKFGSGAHL GYQDWLELTN TFEPAATLRR GRR 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 0.000 176.325 176.300 0.042 0.000 0.893 2 R CA 0.000 56.119 56.100 0.032 0.000 0.921 2 R CB 0.000 30.320 30.300 0.032 0.000 0.687 3 I N 1.835 122.434 120.570 0.048 0.000 2.336 3 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 3 I C -0.418 175.746 176.117 0.077 0.000 0.991 3 I CA -0.731 60.607 61.300 0.062 0.000 1.227 3 I CB 1.939 39.974 38.000 0.059 0.000 1.366 3 I HN 0.692 nan 8.210 nan 0.000 0.466 4 D N 9.509 129.968 120.400 0.098 0.000 2.358 4 D HA 0.091 4.730 4.640 -0.001 0.000 0.258 4 D C -1.474 174.909 176.300 0.138 0.000 1.223 4 D CA -1.866 52.208 54.000 0.123 0.000 0.886 4 D CB 1.581 42.471 40.800 0.151 0.000 1.120 4 D HN 0.264 nan 8.370 nan 0.000 0.482 5 P HA -0.134 nan 4.420 nan 0.000 0.221 5 P C 1.490 178.887 177.300 0.163 0.000 1.150 5 P CA 0.528 63.705 63.100 0.128 0.000 0.800 5 P CB 0.045 31.812 31.700 0.111 0.000 0.787 6 F N 1.795 121.770 119.950 0.042 0.000 2.234 6 F HA 0.007 4.533 4.527 -0.001 0.000 0.296 6 F C 2.041 177.872 175.800 0.052 0.000 1.089 6 F CA 1.366 59.384 58.000 0.029 0.000 1.343 6 F CB -0.303 38.697 39.000 0.000 0.000 1.040 6 F HN -0.259 nan 8.300 nan 0.000 0.498 7 K N -0.129 120.307 120.400 0.059 0.000 2.103 7 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 7 K C 1.935 178.630 176.600 0.159 0.000 1.052 7 K CA 1.323 57.643 56.287 0.056 0.000 0.945 7 K CB -0.494 32.131 32.500 0.208 0.000 0.722 7 K HN 0.264 nan 8.250 nan 0.000 0.443 8 L N 1.349 122.660 121.223 0.147 0.000 2.017 8 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 8 L C 2.240 179.165 176.870 0.092 0.000 1.073 8 L CA 1.810 56.745 54.840 0.157 0.000 0.745 8 L CB -0.690 41.440 42.059 0.117 0.000 0.894 8 L HN 0.111 nan 8.230 nan 0.000 0.432 9 A N -1.271 121.559 122.820 0.016 0.000 1.940 9 A HA -0.319 4.000 4.320 -0.001 0.000 0.219 9 A C 2.271 179.782 177.584 -0.121 0.000 1.176 9 A CA 1.855 53.871 52.037 -0.036 0.000 0.631 9 A CB -1.139 17.839 19.000 -0.037 0.000 0.814 9 A HN 0.776 nan 8.150 nan 0.000 0.446 10 H N -1.995 116.873 119.070 -0.338 0.000 2.319 10 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 10 H C 0.838 175.903 175.328 -0.437 0.000 1.092 10 H CA 1.525 57.271 56.048 -0.503 0.000 1.302 10 H CB -0.255 29.047 29.762 -0.766 0.000 1.373 10 H HN 0.625 nan 8.280 nan 0.000 0.497 14 A N 0.944 123.554 122.820 -0.351 0.000 1.908 14 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 14 A C 1.719 179.171 177.584 -0.220 0.000 1.181 14 A CA 1.440 53.285 52.037 -0.320 0.000 0.627 14 A CB -0.410 18.311 19.000 -0.464 0.000 0.818 14 A HN 0.319 nan 8.150 nan 0.000 0.445 15 R N -0.936 119.388 120.500 -0.293 0.000 2.297 15 R HA 0.063 4.402 4.340 -0.001 0.000 0.197 15 R C -0.164 175.778 176.300 -0.597 0.000 0.943 15 R CA 0.337 56.112 56.100 -0.542 0.000 1.038 15 R CB -0.196 29.517 30.300 -0.979 0.000 0.957 15 R HN 0.483 nan 8.270 nan 0.000 0.484 16 K N 0.424 120.625 120.400 -0.332 0.000 3.125 16 K HA -0.197 4.122 4.320 -0.001 0.000 0.268 16 K C -0.933 175.652 176.600 -0.025 0.000 1.078 16 K CA 0.817 57.012 56.287 -0.152 0.000 0.775 16 K CB -2.324 30.120 32.500 -0.092 0.000 1.253 16 K HN 0.412 nan 8.250 nan 0.000 0.486 17 Y N -0.006 120.291 120.300 -0.004 0.000 2.342 17 Y HA 0.201 4.750 4.550 -0.001 0.000 0.334 17 Y C 1.552 177.451 175.900 -0.001 0.000 1.067 17 Y CA -0.905 57.196 58.100 0.001 0.000 1.128 17 Y CB 1.516 39.980 38.460 0.008 0.000 1.200 17 Y HN 0.027 nan 8.280 nan 0.000 0.464 18 T N 0.968 115.621 114.554 0.165 0.000 2.766 18 T HA 0.238 4.588 4.350 -0.001 0.000 0.295 18 T C 1.286 176.035 174.700 0.081 0.000 1.024 18 T CA 0.149 62.302 62.100 0.090 0.000 1.018 18 T CB 0.938 69.839 68.868 0.054 0.000 1.002 18 T HN 0.846 nan 8.240 nan 0.000 0.532 19 A N 2.390 125.243 122.820 0.054 0.000 1.892 19 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 19 A C 2.682 180.280 177.584 0.024 0.000 1.188 19 A CA 2.413 54.476 52.037 0.042 0.000 0.631 19 A CB -1.530 17.490 19.000 0.033 0.000 0.822 19 A HN 1.134 nan 8.150 nan 0.000 0.447 20 A N -0.977 121.852 122.820 0.015 0.000 1.883 20 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 20 A C 2.146 179.716 177.584 -0.024 0.000 1.186 20 A CA 1.840 53.876 52.037 -0.002 0.000 0.624 20 A CB -0.625 18.375 19.000 -0.000 0.000 0.822 20 A HN 0.668 nan 8.150 nan 0.000 0.444 21 Q N -1.083 118.699 119.800 -0.030 0.000 2.079 21 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 21 Q C 2.241 178.142 176.000 -0.166 0.000 0.974 21 Q CA 1.907 57.649 55.803 -0.101 0.000 0.840 21 Q CB -0.330 28.349 28.738 -0.098 0.000 0.898 21 Q HN 0.707 nan 8.270 nan 0.000 0.430 22 T N 0.838 115.343 114.554 -0.082 0.000 2.674 22 T HA -0.174 4.176 4.350 -0.001 0.000 0.265 22 T C 1.925 176.596 174.700 -0.049 0.000 1.039 22 T CA 1.283 63.351 62.100 -0.053 0.000 1.150 22 T CB -0.393 68.519 68.868 0.074 0.000 0.864 22 T HN 0.398 nan 8.240 nan 0.000 0.427 23 A N 1.937 124.743 122.820 -0.024 0.000 1.908 23 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 23 A C 2.196 179.756 177.584 -0.039 0.000 1.181 23 A CA 1.842 53.867 52.037 -0.020 0.000 0.627 23 A CB -0.823 18.171 19.000 -0.009 0.000 0.818 23 A HN 0.426 nan 8.150 nan 0.000 0.445 24 D N -0.330 120.036 120.400 -0.056 0.000 2.092 24 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 24 D C 1.905 178.156 176.300 -0.082 0.000 0.994 24 D CA 1.241 55.202 54.000 -0.065 0.000 0.828 24 D CB -0.126 40.629 40.800 -0.074 0.000 0.963 24 D HN 0.215 nan 8.370 nan 0.000 0.450 25 L N 0.805 121.951 121.223 -0.127 0.000 2.046 25 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 25 L C 2.456 179.278 176.870 -0.080 0.000 1.077 25 L CA 1.128 55.886 54.840 -0.137 0.000 0.747 25 L CB -1.363 40.547 42.059 -0.248 0.000 0.896 25 L HN -0.067 nan 8.230 nan 0.000 0.432 26 A N -1.178 121.606 122.820 -0.060 0.000 2.169 26 A HA 0.257 4.576 4.320 -0.001 0.000 0.212 26 A C 1.634 179.203 177.584 -0.026 0.000 1.153 26 A CA 0.823 52.841 52.037 -0.032 0.000 0.756 26 A CB -0.498 18.494 19.000 -0.015 0.000 0.813 26 A HN 0.536 nan 8.150 nan 0.000 0.471 27 G N -0.749 108.032 108.800 -0.030 0.000 2.246 27 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.273 27 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.273 27 G C -0.128 174.763 174.900 -0.015 0.000 1.055 27 G CA 0.646 45.732 45.100 -0.023 0.000 0.851 27 G HN 1.432 nan 8.290 nan 0.000 0.500 28 L N -3.480 117.736 121.223 -0.013 0.000 2.309 28 L HA 0.994 5.333 4.340 -0.001 0.000 0.261 28 L C -2.469 174.399 176.870 -0.004 0.000 1.021 28 L CA -3.115 51.722 54.840 -0.006 0.000 0.823 28 L CB 0.529 42.587 42.059 -0.001 0.000 1.366 28 L HN -0.141 nan 8.230 nan 0.000 0.423 29 P HA 0.090 nan 4.420 nan 0.000 0.265 29 P C 0.478 177.780 177.300 0.003 0.000 1.193 29 P CA -0.252 62.849 63.100 0.001 0.000 0.765 29 P CB 0.695 32.397 31.700 0.003 0.000 0.823 30 L N 4.142 125.366 121.223 0.003 0.000 2.093 30 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 30 L C 1.791 178.667 176.870 0.010 0.000 1.085 30 L CA 1.907 56.751 54.840 0.006 0.000 0.755 30 L CB -1.095 40.966 42.059 0.004 0.000 0.904 30 L HN 0.475 nan 8.230 nan 0.000 0.435 31 D N -1.726 118.679 120.400 0.009 0.000 2.144 31 D HA -0.253 4.387 4.640 -0.001 0.000 0.199 31 D C 1.282 177.591 176.300 0.014 0.000 0.984 31 D CA 1.443 55.450 54.000 0.011 0.000 0.834 31 D CB -0.323 40.482 40.800 0.010 0.000 0.955 31 D HN 0.328 nan 8.370 nan 0.000 0.465 32 D N 0.524 120.932 120.400 0.013 0.000 2.117 32 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 32 D C 2.178 178.490 176.300 0.020 0.000 0.987 32 D CA 0.462 54.471 54.000 0.016 0.000 0.829 32 D CB -0.398 40.410 40.800 0.013 0.000 0.961 32 D HN 0.212 nan 8.370 nan 0.000 0.460 33 L N 0.957 122.193 121.223 0.021 0.000 2.056 33 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 33 L C 2.183 179.072 176.870 0.031 0.000 1.078 33 L CA 1.554 56.410 54.840 0.027 0.000 0.749 33 L CB -0.177 41.898 42.059 0.026 0.000 0.901 33 L HN -0.122 nan 8.230 nan 0.000 0.433 34 R N -0.766 119.750 120.500 0.026 0.000 2.096 34 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 34 R C 2.429 178.745 176.300 0.028 0.000 1.127 34 R CA 1.567 57.683 56.100 0.027 0.000 0.968 34 R CB -0.533 29.780 30.300 0.022 0.000 0.861 34 R HN 0.467 nan 8.270 nan 0.000 0.440 35 R N 1.254 121.770 120.500 0.026 0.000 2.075 35 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 35 R C 2.203 178.523 176.300 0.032 0.000 1.126 35 R CA 1.348 57.464 56.100 0.027 0.000 0.963 35 R CB -1.414 28.900 30.300 0.023 0.000 0.858 35 R HN 0.196 nan 8.270 nan 0.000 0.435 36 L N 0.185 121.430 121.223 0.035 0.000 2.362 36 L HA 0.101 4.440 4.340 -0.001 0.000 0.219 36 L C 1.003 177.904 176.870 0.052 0.000 1.134 36 L CA 0.304 55.170 54.840 0.043 0.000 0.807 36 L CB -0.405 41.680 42.059 0.043 0.000 0.927 36 L HN 0.239 nan 8.230 nan 0.000 0.447 47 A N 0.018 122.842 122.820 0.005 0.000 2.067 47 A HA 0.399 4.718 4.320 -0.001 0.000 0.219 47 A C 2.401 179.986 177.584 0.003 0.000 1.158 47 A CA 2.386 54.424 52.037 0.003 0.000 0.661 47 A CB -0.752 18.249 19.000 0.002 0.000 0.801 47 A HN 1.247 nan 8.150 nan 0.000 0.452 48 A N 0.115 122.938 122.820 0.006 0.000 1.898 48 A HA 0.186 4.506 4.320 -0.001 0.000 0.216 48 A C 2.485 180.075 177.584 0.009 0.000 1.181 48 A CA 1.834 53.876 52.037 0.008 0.000 0.620 48 A CB -0.968 18.040 19.000 0.013 0.000 0.819 48 A HN 0.986 nan 8.150 nan 0.000 0.442 49 A N -1.219 121.607 122.820 0.010 0.000 1.908 49 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 49 A C 2.408 179.992 177.584 0.000 0.000 1.181 49 A CA 2.571 54.614 52.037 0.010 0.000 0.627 49 A CB -1.356 17.651 19.000 0.012 0.000 0.818 49 A HN 0.494 nan 8.150 nan 0.000 0.445 50 T N -0.772 113.780 114.554 -0.003 0.000 2.777 50 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 50 T C 1.987 176.679 174.700 -0.012 0.000 1.040 50 T CA 2.033 64.127 62.100 -0.010 0.000 1.141 50 T CB -0.465 68.397 68.868 -0.009 0.000 0.868 50 T HN 0.556 nan 8.240 nan 0.000 0.444 51 A N 0.853 123.669 122.820 -0.008 0.000 1.902 51 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 51 A C 2.392 179.972 177.584 -0.006 0.000 1.181 51 A CA 1.281 53.312 52.037 -0.009 0.000 0.623 51 A CB -0.824 18.172 19.000 -0.007 0.000 0.818 51 A HN 0.575 nan 8.150 nan 0.000 0.443 52 L N -0.880 120.344 121.223 0.001 0.000 2.056 52 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 52 L C 3.130 180.000 176.870 -0.001 0.000 1.078 52 L CA 1.029 55.876 54.840 0.013 0.000 0.749 52 L CB -0.506 41.569 42.059 0.026 0.000 0.901 52 L HN 0.457 nan 8.230 nan 0.000 0.433 53 A N -0.303 122.503 122.820 -0.023 0.000 1.883 53 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 53 A C 2.228 179.774 177.584 -0.065 0.000 1.186 53 A CA 2.040 54.039 52.037 -0.062 0.000 0.624 53 A CB -0.530 18.433 19.000 -0.061 0.000 0.822 53 A HN 0.477 nan 8.150 nan 0.000 0.444 54 E N -0.382 119.796 120.200 -0.038 0.000 2.072 54 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 54 E C 2.136 178.728 176.600 -0.013 0.000 0.985 54 E CA 0.902 57.283 56.400 -0.031 0.000 0.801 54 E CB -0.242 29.445 29.700 -0.023 0.000 0.750 54 E HN 0.537 nan 8.360 nan 0.000 0.452 55 A N 0.652 123.473 122.820 0.001 0.000 1.933 55 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 55 A C 1.957 179.610 177.584 0.114 0.000 1.175 55 A CA 0.975 53.029 52.037 0.029 0.000 0.628 55 A CB -0.323 18.681 19.000 0.005 0.000 0.814 55 A HN 0.307 nan 8.150 nan 0.000 0.444 56 L N -0.480 120.788 121.223 0.075 0.000 2.628 56 L HA 0.103 4.442 4.340 -0.001 0.000 0.229 56 L C 0.466 177.292 176.870 -0.072 0.000 1.137 56 L CA 0.226 55.112 54.840 0.077 0.000 0.909 56 L CB 0.027 42.122 42.059 0.060 0.000 1.137 56 L HN 0.298 nan 8.230 nan 0.000 0.470 57 S N -0.183 115.474 115.700 -0.072 0.000 3.641 57 S HA -0.129 4.341 4.470 -0.001 0.000 0.346 57 S C 0.077 174.528 174.600 -0.248 0.000 1.074 57 S CA 0.797 58.927 58.200 -0.116 0.000 1.026 57 S CB -2.042 61.119 63.200 -0.066 0.000 0.908 57 S HN 0.408 nan 8.310 nan 0.000 0.479 58 V N -2.782 116.945 119.914 -0.312 0.000 3.113 58 V HA 0.834 4.953 4.120 -0.001 0.000 0.316 58 V C 0.057 176.003 176.094 -0.248 0.000 1.125 58 V CA -1.281 60.759 62.300 -0.434 0.000 1.026 58 V CB 1.640 32.964 31.823 -0.832 0.000 1.080 58 V HN 0.095 nan 8.190 nan 0.000 0.444 59 E N 1.994 122.069 120.200 -0.209 0.000 2.366 59 E HA 0.297 4.646 4.350 -0.001 0.000 0.266 59 E C -1.949 174.593 176.600 -0.096 0.000 1.051 59 E CA -2.100 54.230 56.400 -0.115 0.000 0.884 59 E CB 1.322 30.977 29.700 -0.075 0.000 1.006 59 E HN 0.517 nan 8.360 nan 0.000 0.417 60 P HA -0.214 nan 4.420 nan 0.000 0.217 60 P C 1.410 178.704 177.300 -0.010 0.000 1.151 60 P CA 1.865 64.947 63.100 -0.031 0.000 0.849 60 P CB 0.151 31.840 31.700 -0.018 0.000 0.787 61 S N -0.859 114.837 115.700 -0.006 0.000 2.419 61 S HA -0.223 4.247 4.470 -0.001 0.000 0.233 61 S C 1.885 176.510 174.600 0.043 0.000 1.016 61 S CA 1.028 59.239 58.200 0.018 0.000 0.974 61 S CB -1.184 62.026 63.200 0.016 0.000 0.786 61 S HN 0.267 nan 8.310 nan 0.000 0.492 62 Q N 0.165 119.980 119.800 0.025 0.000 2.435 62 Q HA 0.259 4.598 4.340 -0.001 0.000 0.207 62 Q C 1.471 177.567 176.000 0.160 0.000 0.956 62 Q CA 0.680 56.536 55.803 0.088 0.000 0.917 62 Q CB -0.163 28.553 28.738 -0.036 0.000 0.997 62 Q HN 0.591 nan 8.270 nan 0.000 0.497 63 L N -0.671 120.607 121.223 0.091 0.000 2.731 63 L HA 0.322 4.661 4.340 -0.001 0.000 0.240 63 L C 0.481 177.412 176.870 0.103 0.000 1.120 63 L CA -0.570 54.344 54.840 0.124 0.000 0.913 63 L CB 0.464 42.570 42.059 0.077 0.000 1.213 63 L HN -0.068 nan 8.230 nan 0.000 0.515 64 A N 1.261 124.129 122.820 0.081 0.000 2.454 64 A HA 0.600 4.919 4.320 -0.001 0.000 0.260 64 A C 0.563 178.191 177.584 0.074 0.000 1.106 64 A CA -0.060 52.016 52.037 0.064 0.000 0.780 64 A CB 0.183 19.211 19.000 0.046 0.000 1.044 64 A HN 0.228 nan 8.150 nan 0.000 0.498 65 A N 2.760 125.620 122.820 0.067 0.000 2.351 65 A HA 0.395 4.715 4.320 -0.001 0.000 0.257 65 A C 0.502 178.114 177.584 0.048 0.000 1.087 65 A CA -0.398 51.678 52.037 0.065 0.000 0.798 65 A CB 0.126 19.161 19.000 0.059 0.000 1.033 65 A HN 0.902 nan 8.150 nan 0.000 0.488 66 D N 1.186 121.613 120.400 0.044 0.000 2.472 66 D HA 0.152 4.791 4.640 -0.001 0.000 0.237 66 D C 1.285 177.597 176.300 0.021 0.000 1.141 66 D CA 0.789 54.807 54.000 0.031 0.000 0.875 66 D CB 0.965 41.782 40.800 0.029 0.000 1.192 66 D HN 0.511 nan 8.370 nan 0.000 0.450 67 A N 3.022 125.848 122.820 0.009 0.000 2.119 67 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 67 A C 1.110 178.690 177.584 -0.006 0.000 1.153 67 A CA 1.695 53.732 52.037 0.000 0.000 0.692 67 A CB -0.650 18.344 19.000 -0.009 0.000 0.799 67 A HN 0.764 nan 8.150 nan 0.000 0.458 68 H N -1.297 117.769 119.070 -0.007 0.000 2.708 68 H HA 0.772 5.327 4.556 -0.001 0.000 0.320 68 H C -0.232 175.106 175.328 0.017 0.000 0.991 68 H CA 0.084 56.127 56.048 -0.008 0.000 1.243 68 H CB 0.129 29.866 29.762 -0.042 0.000 1.446 68 H HN 0.846 nan 8.280 nan 0.000 0.502 69 R N 1.645 122.161 120.500 0.026 0.000 2.599 69 R HA 0.611 4.950 4.340 -0.001 0.000 0.295 69 R C 0.420 176.750 176.300 0.051 0.000 0.963 69 R CA -0.213 55.910 56.100 0.038 0.000 0.883 69 R CB -0.197 30.122 30.300 0.032 0.000 1.171 69 R HN 1.041 nan 8.270 nan 0.000 0.450 70 N N 0.381 119.119 118.700 0.062 0.000 2.741 70 N HA -0.138 4.601 4.740 -0.001 0.000 0.250 70 N C -0.329 175.244 175.510 0.104 0.000 1.115 70 N CA 0.880 53.976 53.050 0.077 0.000 0.724 70 N CB -1.298 37.228 38.487 0.065 0.000 1.090 70 N HN 0.707 nan 8.380 nan 0.000 0.558 71 L N 0.632 121.930 121.223 0.126 0.000 2.453 71 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 71 L C 1.967 178.961 176.870 0.207 0.000 1.182 71 L CA 0.817 55.767 54.840 0.184 0.000 0.858 71 L CB 0.691 42.885 42.059 0.225 0.000 1.120 71 L HN 0.352 nan 8.230 nan 0.000 0.474 72 T N -0.687 113.963 114.554 0.159 0.000 3.272 72 T HA 0.220 4.569 4.350 -0.001 0.000 0.247 72 T C 0.329 174.889 174.700 -0.233 0.000 0.990 72 T CA -0.109 61.989 62.100 -0.003 0.000 1.213 72 T CB 0.456 69.379 68.868 0.093 0.000 1.124 72 T HN 0.239 nan 8.240 nan 0.000 0.401 73 V N 1.839 121.559 119.914 -0.324 0.000 2.709 73 V HA 0.731 4.851 4.120 -0.001 0.000 0.308 73 V C -1.097 174.893 176.094 -0.175 0.000 1.062 73 V CA -0.843 61.132 62.300 -0.541 0.000 0.901 73 V CB 2.334 33.156 31.823 -1.669 0.000 1.003 73 V HN 0.415 nan 8.190 nan 0.000 0.425 74 V N 4.230 124.165 119.914 0.035 0.000 2.680 74 V HA 0.699 4.818 4.120 -0.001 0.000 0.309 74 V C -0.787 175.298 176.094 -0.015 0.000 1.052 74 V CA -0.606 61.665 62.300 -0.048 0.000 0.908 74 V CB 2.057 33.865 31.823 -0.024 0.000 1.001 74 V HN 1.181 nan 8.190 nan 0.000 0.431 75 H N 1.218 120.299 119.070 0.018 0.000 2.946 75 H HA 0.864 5.419 4.556 -0.001 0.000 0.365 75 H C -0.975 174.397 175.328 0.074 0.000 1.197 75 H CA -1.207 54.872 56.048 0.052 0.000 1.131 75 H CB 1.895 31.681 29.762 0.040 0.000 1.849 75 H HN 0.498 nan 8.280 nan 0.000 0.555 76 K N 1.377 121.933 120.400 0.260 0.000 2.581 76 K HA 0.371 4.691 4.320 -0.001 0.000 0.249 76 K C -0.823 175.889 176.600 0.186 0.000 0.966 76 K CA -0.562 55.833 56.287 0.180 0.000 0.811 76 K CB 1.742 34.313 32.500 0.118 0.000 1.223 76 K HN 0.938 nan 8.250 nan 0.000 0.438 77 S N 2.387 118.189 115.700 0.170 0.000 2.600 77 S HA 0.240 4.709 4.470 -0.001 0.000 0.265 77 S C 1.397 176.066 174.600 0.115 0.000 1.325 77 S CA 0.077 58.359 58.200 0.137 0.000 1.002 77 S CB 1.461 64.734 63.200 0.121 0.000 0.921 77 S HN 0.708 nan 8.310 nan 0.000 0.554 78 A N 1.175 124.052 122.820 0.095 0.000 1.908 78 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 78 A C 2.023 179.666 177.584 0.099 0.000 1.181 78 A CA 1.979 54.063 52.037 0.079 0.000 0.627 78 A CB -1.262 17.767 19.000 0.049 0.000 0.818 78 A HN 0.904 nan 8.150 nan 0.000 0.445 79 E N 0.644 120.901 120.200 0.094 0.000 2.051 79 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 79 E C 1.082 177.767 176.600 0.142 0.000 0.991 79 E CA 1.013 57.481 56.400 0.112 0.000 0.799 79 E CB -0.211 29.539 29.700 0.084 0.000 0.748 79 E HN 0.784 nan 8.360 nan 0.000 0.449 83 A N 0.547 123.470 122.820 0.172 0.000 2.070 83 A HA -0.053 4.267 4.320 -0.001 0.000 0.220 83 A C 2.129 179.724 177.584 0.018 0.000 1.159 83 A CA 1.812 53.898 52.037 0.081 0.000 0.656 83 A CB -0.648 18.406 19.000 0.090 0.000 0.800 83 A HN 0.569 nan 8.150 nan 0.000 0.453 84 S N -0.708 115.008 115.700 0.027 0.000 2.603 84 S HA 0.033 4.503 4.470 -0.001 0.000 0.220 84 S C 0.927 175.442 174.600 -0.141 0.000 0.967 84 S CA -0.205 57.976 58.200 -0.033 0.000 0.920 84 S CB -0.480 62.704 63.200 -0.026 0.000 0.773 84 S HN 0.548 nan 8.310 nan 0.000 0.529 85 R N 1.877 122.236 120.500 -0.234 0.000 2.494 85 R HA 0.068 4.407 4.340 -0.001 0.000 0.291 85 R C -0.214 175.920 176.300 -0.276 0.000 0.953 85 R CA 0.338 56.112 56.100 -0.543 0.000 1.098 85 R CB 0.209 30.177 30.300 -0.554 0.000 0.911 85 R HN 0.402 nan 8.270 nan 0.000 0.407 86 R N 6.206 126.576 120.500 -0.217 0.000 2.502 86 R HA 0.411 4.750 4.340 -0.001 0.000 0.300 86 R C -2.507 173.813 176.300 0.033 0.000 0.984 86 R CA -2.043 54.043 56.100 -0.024 0.000 0.882 86 R CB 1.872 32.245 30.300 0.123 0.000 1.180 86 R HN 0.465 nan 8.270 nan 0.000 0.444 87 P HA 0.155 nan 4.420 nan 0.000 0.275 87 P C -0.684 176.702 177.300 0.143 0.000 1.228 87 P CA -0.219 62.954 63.100 0.122 0.000 0.786 87 P CB 0.959 32.564 31.700 -0.158 0.000 0.927 88 I N 2.475 123.211 120.570 0.277 0.000 2.389 88 I HA 0.284 4.453 4.170 -0.001 0.000 0.288 88 I C 0.468 176.725 176.117 0.234 0.000 0.999 88 I CA -0.635 60.789 61.300 0.208 0.000 1.129 88 I CB 1.357 39.516 38.000 0.264 0.000 1.288 88 I HN 0.350 nan 8.210 nan 0.000 0.444 89 Q N 6.645 126.514 119.800 0.115 0.000 2.257 89 Q HA 0.480 4.820 4.340 -0.001 0.000 0.255 89 Q C -0.916 175.085 176.000 0.002 0.000 0.920 89 Q CA -0.356 55.504 55.803 0.093 0.000 0.927 89 Q CB 2.228 30.991 28.738 0.042 0.000 1.229 89 Q HN 0.630 nan 8.270 nan 0.000 0.433 90 R N 2.817 123.307 120.500 -0.017 0.000 2.566 90 R HA 0.117 4.456 4.340 -0.001 0.000 0.271 90 R C -1.038 175.211 176.300 -0.085 0.000 1.071 90 R CA -0.259 55.717 56.100 -0.206 0.000 0.915 90 R CB 0.917 30.790 30.300 -0.711 0.000 1.228 90 R HN 0.709 nan 8.270 nan 0.000 0.449 91 D N 2.331 122.673 120.400 -0.097 0.000 2.837 91 D HA -0.171 4.469 4.640 -0.001 0.000 0.230 91 D C 0.631 176.948 176.300 0.028 0.000 1.152 91 D CA 2.427 56.413 54.000 -0.024 0.000 0.736 91 D CB -0.940 39.865 40.800 0.009 0.000 1.084 91 D HN 1.046 nan 8.370 nan 0.000 0.429 92 G N -1.018 107.795 108.800 0.022 0.000 2.179 92 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 92 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 92 G C 0.515 175.450 174.900 0.058 0.000 0.977 92 G CA 0.611 45.729 45.100 0.031 0.000 0.641 92 G HN 1.175 nan 8.290 nan 0.000 0.533 93 I N -3.817 116.812 120.570 0.099 0.000 3.042 93 I HA 0.654 4.823 4.170 -0.001 0.000 0.310 93 I C 0.253 176.488 176.117 0.195 0.000 1.117 93 I CA -1.646 59.730 61.300 0.127 0.000 1.003 93 I CB 1.748 39.812 38.000 0.107 0.000 1.228 93 I HN 0.117 nan 8.210 nan 0.000 0.443 94 H N 2.844 121.952 119.070 0.063 0.000 3.017 94 H HA 0.129 4.684 4.556 -0.001 0.000 0.276 94 H C -0.789 174.587 175.328 0.079 0.000 1.062 94 H CA 0.133 56.225 56.048 0.072 0.000 1.486 94 H CB 0.646 30.438 29.762 0.049 0.000 1.507 94 H HN 0.742 nan 8.280 nan 0.000 0.508 95 F N 5.037 124.961 119.950 -0.044 0.000 2.453 95 F HA 0.144 4.670 4.527 -0.002 0.000 0.284 95 F C -0.631 174.943 175.800 -0.377 0.000 1.065 95 F CA 0.060 57.894 58.000 -0.276 0.000 1.411 95 F CB 0.576 39.363 39.000 -0.356 0.000 1.131 95 F HN 0.431 nan 8.300 nan 0.000 0.582 96 Y N -0.382 120.052 120.300 0.224 0.000 2.581 96 Y HA 0.388 4.937 4.550 -0.001 0.000 0.345 96 Y C -0.681 175.290 175.900 0.118 0.000 1.036 96 Y CA -2.046 56.135 58.100 0.134 0.000 1.042 96 Y CB 0.671 39.284 38.460 0.254 0.000 1.289 96 Y HN -0.288 nan 8.280 nan 0.000 0.471 97 N N 0.874 119.751 118.700 0.295 0.000 2.399 97 N HA 0.240 4.979 4.740 -0.001 0.000 0.295 97 N C -1.803 173.790 175.510 0.140 0.000 1.048 97 N CA -0.556 52.605 53.050 0.185 0.000 0.886 97 N CB 1.810 40.355 38.487 0.097 0.000 1.185 97 N HN 0.708 nan 8.380 nan 0.000 0.487 98 Y N 2.320 122.509 120.300 -0.184 0.000 2.328 98 Y HA 0.463 5.012 4.550 -0.001 0.000 0.336 98 Y C -1.479 174.244 175.900 -0.295 0.000 0.960 98 Y CA -0.702 57.326 58.100 -0.120 0.000 1.134 98 Y CB 0.637 39.074 38.460 -0.038 0.000 1.166 98 Y HN 0.455 nan 8.280 nan 0.000 0.464 99 Y N 2.714 122.769 120.300 -0.408 0.000 2.499 99 Y HA 0.551 5.100 4.550 -0.001 0.000 0.347 99 Y C -0.016 175.566 175.900 -0.531 0.000 0.987 99 Y CA -1.217 56.648 58.100 -0.393 0.000 1.044 99 Y CB 2.328 40.687 38.460 -0.167 0.000 1.245 99 Y HN 0.624 nan 8.280 nan 0.000 0.461 100 T N 0.820 115.224 114.554 -0.249 0.000 2.823 100 T HA 0.748 5.097 4.350 -0.001 0.000 0.279 100 T C -0.570 174.098 174.700 -0.054 0.000 0.998 100 T CA -0.831 61.146 62.100 -0.205 0.000 0.994 100 T CB 0.867 69.612 68.868 -0.204 0.000 0.960 100 T HN 0.505 nan 8.240 nan 0.000 0.448 101 L N 1.689 122.895 121.223 -0.029 0.000 2.416 101 L HA 0.694 5.033 4.340 -0.001 0.000 0.263 101 L C 1.150 178.066 176.870 0.076 0.000 1.065 101 L CA -1.615 53.252 54.840 0.045 0.000 0.798 101 L CB 0.494 42.595 42.059 0.070 0.000 1.267 101 L HN 0.916 nan 8.230 nan 0.000 0.467 102 A N 0.799 123.701 122.820 0.137 0.000 2.567 102 A HA 0.494 4.814 4.320 -0.001 0.000 0.240 102 A C -0.004 177.683 177.584 0.172 0.000 1.053 102 A CA 0.536 52.656 52.037 0.138 0.000 0.755 102 A CB -0.337 18.772 19.000 0.181 0.000 0.978 102 A HN 0.815 nan 8.150 nan 0.000 0.507 103 A N 3.829 126.659 122.820 0.017 0.000 2.604 103 A HA 0.746 5.065 4.320 -0.001 0.000 0.295 103 A C -3.125 174.264 177.584 -0.326 0.000 1.067 103 A CA -1.346 50.612 52.037 -0.132 0.000 0.683 103 A CB 0.706 19.673 19.000 -0.054 0.000 1.281 103 A HN 0.601 nan 8.150 nan 0.000 0.407 104 P HA 0.177 nan 4.420 nan 0.000 0.267 104 P C -0.207 176.913 177.300 -0.302 0.000 1.200 104 P CA 0.044 62.816 63.100 -0.547 0.000 0.772 104 P CB 0.409 31.625 31.700 -0.806 0.000 0.855 105 E N 1.249 121.324 120.200 -0.208 0.000 2.529 105 E HA 0.118 4.467 4.350 -0.001 0.000 0.259 105 E C 1.252 177.778 176.600 -0.123 0.000 0.966 105 E CA 1.246 57.566 56.400 -0.133 0.000 0.937 105 E CB -0.483 29.159 29.700 -0.096 0.000 0.923 105 E HN 0.737 nan 8.360 nan 0.000 0.468 106 G N 4.285 113.028 108.800 -0.095 0.000 2.268 106 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.240 106 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.240 106 G C 0.274 175.123 174.900 -0.085 0.000 1.010 106 G CA 0.084 45.137 45.100 -0.077 0.000 0.618 106 G HN 0.507 nan 8.290 nan 0.000 0.516 107 R N 0.430 120.857 120.500 -0.122 0.000 2.637 107 R HA 0.495 4.834 4.340 -0.001 0.000 0.269 107 R C 0.582 176.822 176.300 -0.100 0.000 1.089 107 R CA -0.364 55.665 56.100 -0.119 0.000 1.177 107 R CB 0.365 30.558 30.300 -0.179 0.000 1.091 107 R HN 0.212 nan 8.270 nan 0.000 0.540 108 V N 1.780 121.636 119.914 -0.097 0.000 2.479 108 V HA 0.125 4.245 4.120 -0.001 0.000 0.281 108 V C 0.724 176.738 176.094 -0.134 0.000 1.031 108 V CA -0.218 62.013 62.300 -0.115 0.000 1.038 108 V CB 0.639 32.371 31.823 -0.152 0.000 0.981 108 V HN 0.788 nan 8.190 nan 0.000 0.478 109 A N 7.917 130.671 122.820 -0.110 0.000 2.309 109 A HA 0.760 5.079 4.320 -0.001 0.000 0.298 109 A C -2.274 175.212 177.584 -0.164 0.000 1.165 109 A CA -1.678 50.293 52.037 -0.110 0.000 0.821 109 A CB 0.316 19.276 19.000 -0.067 0.000 1.102 109 A HN 0.696 nan 8.150 nan 0.000 0.500 110 P HA 0.265 nan 4.420 nan 0.000 0.268 110 P C -0.523 176.693 177.300 -0.140 0.000 1.208 110 P CA 0.032 63.010 63.100 -0.204 0.000 0.777 110 P CB 0.598 32.213 31.700 -0.141 0.000 0.875 111 V N 0.221 120.055 119.914 -0.132 0.000 2.680 111 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 111 V C -0.513 175.542 176.094 -0.065 0.000 1.052 111 V CA -0.891 61.355 62.300 -0.090 0.000 0.908 111 V CB 2.050 33.906 31.823 0.056 0.000 1.001 111 V HN 0.173 nan 8.190 nan 0.000 0.431 112 V N 5.126 125.026 119.914 -0.023 0.000 2.513 112 V HA 0.615 4.734 4.120 -0.001 0.000 0.299 112 V C -0.478 175.705 176.094 0.148 0.000 1.035 112 V CA -0.449 61.863 62.300 0.021 0.000 0.889 112 V CB 1.483 33.284 31.823 -0.036 0.000 0.988 112 V HN 0.781 nan 8.190 nan 0.000 0.440 113 L N 3.684 124.960 121.223 0.088 0.000 2.362 113 L HA 0.533 4.873 4.340 -0.001 0.000 0.275 113 L C -0.208 176.754 176.870 0.154 0.000 0.998 113 L CA -0.304 54.608 54.840 0.119 0.000 0.820 113 L CB 1.721 43.714 42.059 -0.110 0.000 1.270 113 L HN 0.502 nan 8.230 nan 0.000 0.415 114 D N 3.652 124.218 120.400 0.276 0.000 2.348 114 D HA 0.215 4.855 4.640 -0.001 0.000 0.253 114 D C -0.063 176.367 176.300 0.218 0.000 1.161 114 D CA -0.009 54.120 54.000 0.214 0.000 0.876 114 D CB 1.360 42.302 40.800 0.237 0.000 1.160 114 D HN 0.144 nan 8.370 nan 0.000 0.459 115 I N 3.954 124.614 120.570 0.150 0.000 2.301 115 I HA 0.069 4.238 4.170 -0.001 0.000 0.292 115 I C 1.257 177.381 176.117 0.012 0.000 1.046 115 I CA 0.002 61.401 61.300 0.164 0.000 1.282 115 I CB 0.675 38.746 38.000 0.119 0.000 1.409 115 I HN 0.307 nan 8.210 nan 0.000 0.484 116 L N 4.689 125.847 121.223 -0.109 0.000 2.701 116 L HA 0.217 4.556 4.340 -0.001 0.000 0.238 116 L C 1.106 177.793 176.870 -0.304 0.000 1.106 116 L CA 0.128 54.841 54.840 -0.212 0.000 0.898 116 L CB 0.366 42.238 42.059 -0.312 0.000 1.188 116 L HN 0.545 nan 8.230 nan 0.000 0.508 117 C N 4.091 123.073 119.300 -0.530 0.000 2.638 117 C HA 0.200 4.659 4.460 -0.001 0.000 0.410 117 C C -1.509 173.341 174.990 -0.233 0.000 1.404 117 C CA -1.345 57.355 59.018 -0.530 0.000 1.651 117 C CB -0.157 27.024 27.740 -0.932 0.000 2.495 117 C HN 0.089 nan 8.230 nan 0.000 0.606 118 P HA 0.120 nan 4.420 nan 0.000 0.274 118 P C 0.614 177.901 177.300 -0.021 0.000 1.246 118 P CA 0.163 63.227 63.100 -0.061 0.000 0.795 118 P CB 0.622 32.299 31.700 -0.039 0.000 1.006 119 S N -0.181 115.523 115.700 0.006 0.000 2.419 119 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 119 S C 1.074 175.713 174.600 0.064 0.000 1.016 119 S CA 1.408 59.636 58.200 0.047 0.000 0.974 119 S CB -1.098 62.126 63.200 0.039 0.000 0.786 119 S HN 0.608 nan 8.310 nan 0.000 0.492 120 D N 0.606 121.024 120.400 0.031 0.000 2.328 120 D HA 0.076 4.715 4.640 -0.001 0.000 0.221 120 D C 0.553 176.858 176.300 0.009 0.000 1.072 120 D CA -0.225 53.788 54.000 0.022 0.000 0.850 120 D CB -0.245 40.562 40.800 0.011 0.000 0.922 120 D HN 0.451 nan 8.370 nan 0.000 0.516 121 R N 0.768 121.276 120.500 0.013 0.000 2.439 121 R HA 0.387 4.727 4.340 -0.001 0.000 0.310 121 R C -0.635 175.678 176.300 0.022 0.000 0.955 121 R CA -0.715 55.389 56.100 0.005 0.000 0.853 121 R CB 1.140 31.441 30.300 0.002 0.000 1.171 121 R HN -0.007 nan 8.270 nan 0.000 0.449 122 L N 6.581 127.793 121.223 -0.018 0.000 2.477 122 L HA 0.202 4.541 4.340 -0.001 0.000 0.272 122 L C -1.680 175.230 176.870 0.067 0.000 1.157 122 L CA -1.570 53.243 54.840 -0.044 0.000 0.889 122 L CB 0.609 42.565 42.059 -0.171 0.000 1.158 122 L HN 0.451 nan 8.230 nan 0.000 0.473 123 P HA 0.116 nan 4.420 nan 0.000 0.276 123 P C -0.456 177.001 177.300 0.262 0.000 1.253 123 P CA -0.386 62.907 63.100 0.321 0.000 0.766 123 P CB 1.013 32.897 31.700 0.307 0.000 0.845 124 A N 5.307 128.252 122.820 0.208 0.000 2.540 124 A HA 0.138 4.457 4.320 -0.001 0.000 0.239 124 A C 0.562 178.088 177.584 -0.096 0.000 1.061 124 A CA -0.153 51.861 52.037 -0.038 0.000 0.758 124 A CB -0.477 18.423 19.000 -0.166 0.000 0.991 124 A HN 0.574 nan 8.150 nan 0.000 0.502 125 L N 2.503 123.680 121.223 -0.078 0.000 2.439 125 L HA 0.142 4.481 4.340 -0.001 0.000 0.269 125 L C 1.076 177.868 176.870 -0.130 0.000 1.179 125 L CA -0.628 54.163 54.840 -0.082 0.000 0.828 125 L CB 0.282 42.310 42.059 -0.052 0.000 1.106 125 L HN 0.993 nan 8.230 nan 0.000 0.467 126 N N 1.304 119.914 118.700 -0.150 0.000 2.381 126 N HA 0.019 4.758 4.740 -0.001 0.000 0.289 126 N C 0.006 175.441 175.510 -0.125 0.000 1.288 126 N CA -0.330 52.629 53.050 -0.151 0.000 0.960 126 N CB 0.057 38.446 38.487 -0.163 0.000 1.116 126 N HN 0.502 nan 8.380 nan 0.000 0.557 127 N N -2.224 116.422 118.700 -0.090 0.000 2.353 127 N HA 0.254 4.993 4.740 -0.001 0.000 0.185 127 N C 0.156 175.653 175.510 -0.021 0.000 1.098 127 N CA 0.316 53.337 53.050 -0.049 0.000 0.872 127 N CB 0.174 38.645 38.487 -0.026 0.000 0.970 127 N HN 0.828 nan 8.380 nan 0.000 0.467 128 G N 1.013 109.771 108.800 -0.070 0.000 2.746 128 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.685 128 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.685 128 G C -1.233 173.726 174.900 0.097 0.000 1.350 128 G CA -0.558 44.519 45.100 -0.039 0.000 0.837 128 G HN 0.589 nan 8.290 nan 0.000 0.564 129 H N -1.647 117.577 119.070 0.257 0.000 3.046 129 H HA 0.656 5.211 4.556 -0.001 0.000 0.363 129 H C 0.746 176.029 175.328 -0.075 0.000 1.203 129 H CA -0.332 55.804 56.048 0.146 0.000 1.169 129 H CB 1.036 30.845 29.762 0.079 0.000 1.851 129 H HN 1.019 nan 8.280 nan 0.000 0.546 130 L N 0.142 121.239 121.223 -0.211 0.000 2.042 130 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 130 L C 0.076 176.793 176.870 -0.255 0.000 1.076 130 L CA 1.717 56.130 54.840 -0.711 0.000 0.749 130 L CB -0.580 41.143 42.059 -0.560 0.000 0.893 130 L HN 0.765 nan 8.230 nan 0.000 0.432 131 E N 1.070 121.244 120.200 -0.043 0.000 2.384 131 E HA 0.175 4.524 4.350 -0.001 0.000 0.266 131 E C -2.218 174.424 176.600 0.070 0.000 1.012 131 E CA -1.824 54.559 56.400 -0.029 0.000 0.901 131 E CB -0.129 29.510 29.700 -0.102 0.000 0.967 131 E HN 0.265 nan 8.360 nan 0.000 0.435 132 P HA 0.344 nan 4.420 nan 0.000 0.276 132 P C -1.419 175.853 177.300 -0.046 0.000 1.244 132 P CA -0.529 62.564 63.100 -0.012 0.000 0.801 132 P CB 1.178 32.846 31.700 -0.053 0.000 1.006 133 A N 1.806 124.589 122.820 -0.062 0.000 2.486 133 A HA 0.629 4.948 4.320 -0.001 0.000 0.300 133 A C -0.734 176.755 177.584 -0.158 0.000 1.048 133 A CA -0.748 51.222 52.037 -0.111 0.000 0.696 133 A CB 0.725 19.678 19.000 -0.078 0.000 1.278 133 A HN 0.424 nan 8.150 nan 0.000 0.405 134 I N 1.900 122.414 120.570 -0.093 0.000 2.416 134 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 134 I C 0.095 176.141 176.117 -0.119 0.000 1.051 134 I CA 0.337 61.576 61.300 -0.103 0.000 1.375 134 I CB 1.451 39.475 38.000 0.039 0.000 1.407 134 I HN 0.567 nan 8.210 nan 0.000 0.516 135 T N 6.237 120.671 114.554 -0.200 0.000 2.807 135 T HA 0.473 4.822 4.350 -0.001 0.000 0.279 135 T C -0.747 173.926 174.700 -0.046 0.000 0.993 135 T CA -0.434 61.596 62.100 -0.117 0.000 0.970 135 T CB 1.936 70.759 68.868 -0.076 0.000 0.950 135 T HN 0.310 nan 8.240 nan 0.000 0.441 136 V N 4.007 123.908 119.914 -0.023 0.000 2.656 136 V HA 0.576 4.695 4.120 -0.001 0.000 0.307 136 V C -0.776 175.312 176.094 -0.010 0.000 1.051 136 V CA -1.006 61.297 62.300 0.004 0.000 0.893 136 V CB 2.090 33.935 31.823 0.036 0.000 0.999 136 V HN 0.820 nan 8.190 nan 0.000 0.426 137 N N 4.880 123.573 118.700 -0.011 0.000 2.420 137 N HA 0.276 5.015 4.740 -0.001 0.000 0.262 137 N C 0.650 176.163 175.510 0.005 0.000 1.144 137 N CA 0.081 53.116 53.050 -0.025 0.000 0.952 137 N CB 1.043 39.512 38.487 -0.030 0.000 1.081 137 N HN 0.743 nan 8.380 nan 0.000 0.480 138 L N 2.503 123.728 121.223 0.002 0.000 2.492 138 L HA 0.219 4.558 4.340 -0.001 0.000 0.223 138 L C 1.461 178.330 176.870 -0.002 0.000 1.132 138 L CA 0.357 55.206 54.840 0.015 0.000 0.850 138 L CB -0.891 41.175 42.059 0.013 0.000 0.966 138 L HN 0.797 nan 8.230 nan 0.000 0.454 139 G N 0.772 109.568 108.800 -0.008 0.000 2.693 139 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.226 139 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.226 139 G C -2.069 172.840 174.900 0.015 0.000 1.354 139 G CA -0.149 44.952 45.100 0.002 0.000 0.873 139 G HN 0.079 nan 8.290 nan 0.000 0.562 140 P HA 0.175 nan 4.420 nan 0.000 0.231 140 P C 1.138 178.495 177.300 0.094 0.000 1.168 140 P CA 1.724 64.856 63.100 0.053 0.000 0.779 140 P CB 0.061 31.794 31.700 0.056 0.000 0.844 141 G N 0.278 109.122 108.800 0.072 0.000 2.425 141 G HA2 0.233 4.192 3.960 -0.001 0.000 0.302 141 G HA3 0.233 4.192 3.960 -0.001 0.000 0.302 141 G C -0.653 174.293 174.900 0.076 0.000 1.159 141 G CA -0.318 44.837 45.100 0.092 0.000 0.865 141 G HN -0.108 nan 8.290 nan 0.000 0.515 142 D N -0.100 120.361 120.400 0.102 0.000 2.423 142 D HA 0.274 4.913 4.640 -0.001 0.000 0.238 142 D C 0.796 177.073 176.300 -0.039 0.000 1.142 142 D CA 0.626 54.628 54.000 0.003 0.000 0.884 142 D CB 1.402 42.171 40.800 -0.052 0.000 1.199 142 D HN 0.475 nan 8.370 nan 0.000 0.438 143 I N -2.188 118.341 120.570 -0.069 0.000 2.934 143 I HA 0.460 4.629 4.170 -0.001 0.000 0.306 143 I C -0.740 175.301 176.117 -0.127 0.000 1.110 143 I CA -1.169 60.099 61.300 -0.054 0.000 1.019 143 I CB 2.012 40.018 38.000 0.010 0.000 1.227 143 I HN -0.014 nan 8.210 nan 0.000 0.434 144 N N 1.550 120.132 118.700 -0.196 0.000 2.455 144 N HA 0.575 5.314 4.740 -0.001 0.000 0.280 144 N C -0.334 174.966 175.510 -0.350 0.000 1.055 144 N CA -0.424 52.315 53.050 -0.518 0.000 0.961 144 N CB 1.742 39.672 38.487 -0.927 0.000 1.121 144 N HN 0.899 nan 8.380 nan 0.000 0.476 145 G N 1.020 109.524 108.800 -0.493 0.000 2.356 145 G HA2 0.441 4.401 3.960 -0.001 0.000 0.322 145 G HA3 0.441 4.401 3.960 -0.001 0.000 0.322 145 G C -0.787 173.288 174.900 -1.376 0.000 1.125 145 G CA -0.484 44.165 45.100 -0.752 0.000 0.885 145 G HN 0.455 nan 8.290 nan 0.000 0.467 146 R N 1.595 121.349 120.500 -1.243 0.000 2.534 146 R HA 0.388 4.728 4.340 -0.001 0.000 0.301 146 R C -0.736 175.034 176.300 -0.884 0.000 0.961 146 R CA -0.958 54.719 56.100 -0.705 0.000 0.871 146 R CB 1.130 31.416 30.300 -0.024 0.000 1.170 146 R HN 0.666 nan 8.270 nan 0.000 0.446 147 W N 3.361 124.754 121.300 0.155 0.000 2.252 147 W HA 0.349 5.007 4.660 -0.002 0.000 0.338 147 W C -0.035 176.545 176.519 0.102 0.000 0.914 147 W CA -0.437 56.987 57.345 0.132 0.000 1.754 147 W CB 1.700 31.238 29.460 0.129 0.000 1.135 147 W HN 0.739 nan 8.180 nan 0.000 0.531 148 G N 0.313 109.235 108.800 0.203 0.000 2.601 148 G HA2 0.230 4.189 3.960 -0.001 0.000 0.291 148 G HA3 0.230 4.189 3.960 -0.001 0.000 0.291 148 G C -0.214 174.718 174.900 0.054 0.000 1.456 148 G CA -0.407 44.772 45.100 0.131 0.000 0.804 148 G HN -0.184 nan 8.290 nan 0.000 0.499 149 E N -0.126 120.090 120.200 0.026 0.000 2.031 149 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 149 E C 0.922 177.498 176.600 -0.039 0.000 0.994 149 E CA 1.076 57.468 56.400 -0.013 0.000 0.800 149 E CB 0.106 29.798 29.700 -0.013 0.000 0.752 149 E HN 0.447 nan 8.360 nan 0.000 0.447 150 E N 0.454 120.640 120.200 -0.024 0.000 2.366 150 E HA 0.062 4.411 4.350 -0.001 0.000 0.266 150 E C -0.179 176.388 176.600 -0.055 0.000 1.051 150 E CA -0.307 56.065 56.400 -0.046 0.000 0.884 150 E CB 0.835 30.521 29.700 -0.024 0.000 1.006 150 E HN 0.163 nan 8.360 nan 0.000 0.417 151 I N 3.245 123.741 120.570 -0.124 0.000 2.281 151 I HA 0.091 4.260 4.170 -0.001 0.000 0.293 151 I C 0.729 176.811 176.117 -0.059 0.000 1.085 151 I CA -0.021 61.170 61.300 -0.182 0.000 1.257 151 I CB -0.422 37.290 38.000 -0.479 0.000 1.430 151 I HN 0.367 nan 8.210 nan 0.000 0.489 152 T N 3.640 118.229 114.554 0.059 0.000 2.887 152 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 152 T C -2.293 172.503 174.700 0.161 0.000 1.087 152 T CA -1.852 60.299 62.100 0.085 0.000 1.009 152 T CB 2.341 71.246 68.868 0.062 0.000 1.203 152 T HN 0.103 nan 8.240 nan 0.000 0.518 153 P HA -0.045 nan 4.420 nan 0.000 0.221 153 P C 1.158 178.513 177.300 0.091 0.000 1.145 153 P CA 0.985 64.146 63.100 0.102 0.000 0.795 153 P CB 0.043 31.768 31.700 0.041 0.000 0.775 154 Q N -1.571 118.286 119.800 0.095 0.000 2.311 154 Q HA -0.017 4.323 4.340 -0.001 0.000 0.203 154 Q C 1.670 177.794 176.000 0.208 0.000 0.954 154 Q CA 1.599 57.452 55.803 0.084 0.000 0.885 154 Q CB -0.933 27.839 28.738 0.057 0.000 0.963 154 Q HN 0.332 nan 8.270 nan 0.000 0.471 155 T N -4.211 110.525 114.554 0.303 0.000 3.084 155 T HA 0.144 4.494 4.350 -0.001 0.000 0.270 155 T C -0.310 174.709 174.700 0.531 0.000 1.008 155 T CA -0.516 61.856 62.100 0.453 0.000 0.900 155 T CB 0.074 69.105 68.868 0.270 0.000 1.084 155 T HN 0.318 nan 8.240 nan 0.000 0.538 156 W N 1.278 122.701 121.300 0.205 0.000 3.268 156 W HA 0.605 5.264 4.660 -0.001 0.000 0.330 156 W C -2.050 174.512 176.519 0.072 0.000 1.074 156 W CA -0.755 56.596 57.345 0.009 0.000 1.263 156 W CB 1.350 30.794 29.460 -0.026 0.000 1.250 156 W HN 0.083 nan 8.180 nan 0.000 0.425 157 R N 3.939 124.284 120.500 -0.259 0.000 2.643 157 R HA 0.465 4.805 4.340 -0.001 0.000 0.269 157 R C -1.670 174.484 176.300 -0.243 0.000 1.037 157 R CA -0.610 55.366 56.100 -0.206 0.000 0.894 157 R CB 2.334 32.539 30.300 -0.158 0.000 1.238 157 R HN 0.165 nan 8.270 nan 0.000 0.459 158 V N 4.391 124.195 119.914 -0.183 0.000 2.455 158 V HA 0.185 4.304 4.120 -0.001 0.000 0.273 158 V C -0.050 176.137 176.094 0.156 0.000 1.045 158 V CA -0.421 61.779 62.300 -0.167 0.000 0.976 158 V CB 1.071 32.682 31.823 -0.355 0.000 0.993 158 V HN 0.504 nan 8.190 nan 0.000 0.475 159 L N 7.020 128.344 121.223 0.168 0.000 2.312 159 L HA 0.349 4.688 4.340 -0.001 0.000 0.287 159 L C 0.420 177.309 176.870 0.030 0.000 1.091 159 L CA 0.350 55.312 54.840 0.202 0.000 0.846 159 L CB -0.221 41.923 42.059 0.142 0.000 1.219 159 L HN 0.582 nan 8.230 nan 0.000 0.439 160 H N 3.085 122.211 119.070 0.094 0.000 2.690 160 H HA 0.407 4.962 4.556 -0.001 0.000 0.365 160 H C -0.089 175.187 175.328 -0.087 0.000 1.142 160 H CA 0.151 56.207 56.048 0.014 0.000 1.417 160 H CB 1.246 31.015 29.762 0.012 0.000 1.446 160 H HN 0.728 nan 8.280 nan 0.000 0.599 161 A N 2.681 125.473 122.820 -0.048 0.000 2.295 161 A HA 0.123 4.443 4.320 -0.001 0.000 0.318 161 A C 0.479 177.784 177.584 -0.465 0.000 1.134 161 A CA -0.776 51.154 52.037 -0.180 0.000 0.827 161 A CB 0.541 19.485 19.000 -0.095 0.000 1.136 161 A HN 0.720 nan 8.150 nan 0.000 0.493 162 N N 0.751 119.246 118.700 -0.342 0.000 2.431 162 N HA 0.048 4.787 4.740 -0.001 0.000 0.265 162 N C 0.321 175.643 175.510 -0.313 0.000 1.184 162 N CA 0.118 52.957 53.050 -0.352 0.000 0.943 162 N CB 0.146 38.469 38.487 -0.274 0.000 1.080 162 N HN 0.604 nan 8.380 nan 0.000 0.477 163 H N 1.260 120.314 119.070 -0.027 0.000 2.575 163 H HA 0.206 4.761 4.556 -0.001 0.000 0.267 163 H C 1.217 176.531 175.328 -0.024 0.000 0.966 163 H CA 0.094 56.133 56.048 -0.014 0.000 1.165 163 H CB 0.205 29.968 29.762 0.003 0.000 1.433 163 H HN 0.511 nan 8.280 nan 0.000 0.544 164 G N -0.217 108.598 108.800 0.026 0.000 2.531 164 G HA2 0.289 4.248 3.960 -0.001 0.000 0.253 164 G HA3 0.289 4.248 3.960 -0.001 0.000 0.253 164 G C 1.175 176.069 174.900 -0.009 0.000 1.439 164 G CA 0.049 45.153 45.100 0.006 0.000 1.056 164 G HN 0.284 nan 8.290 nan 0.000 0.555 165 G N -0.908 107.886 108.800 -0.011 0.000 2.986 165 G HA2 0.190 4.150 3.960 -0.001 0.000 0.213 165 G HA3 0.190 4.150 3.960 -0.001 0.000 0.213 165 G C 0.026 174.940 174.900 0.024 0.000 1.156 165 G CA 0.574 45.679 45.100 0.008 0.000 0.763 165 G HN 0.543 nan 8.290 nan 0.000 0.547 166 D N -0.095 120.296 120.400 -0.016 0.000 2.736 166 D HA 0.265 4.904 4.640 -0.001 0.000 0.293 166 D C 1.297 177.509 176.300 -0.148 0.000 1.241 166 D CA -0.739 53.268 54.000 0.012 0.000 0.965 166 D CB 0.633 41.411 40.800 -0.036 0.000 0.992 166 D HN -0.130 nan 8.370 nan 0.000 0.510 167 R N 0.824 121.307 120.500 -0.029 0.000 2.316 167 R HA -0.031 4.309 4.340 -0.001 0.000 0.202 167 R C 1.414 177.664 176.300 -0.084 0.000 1.029 167 R CA 0.215 56.265 56.100 -0.084 0.000 1.018 167 R CB -0.383 29.910 30.300 -0.010 0.000 0.888 167 R HN 0.651 nan 8.270 nan 0.000 0.471 168 W N 0.685 121.900 121.300 -0.142 0.000 2.392 168 W HA -0.023 4.636 4.660 -0.001 0.000 0.279 168 W C 0.223 176.549 176.519 -0.321 0.000 1.225 168 W CA 0.068 57.327 57.345 -0.143 0.000 1.233 168 W CB -0.607 28.798 29.460 -0.092 0.000 1.122 168 W HN -0.159 nan 8.180 nan 0.000 0.561 169 I N 3.540 123.399 120.570 -1.184 0.000 2.294 169 I HA -0.021 4.148 4.170 -0.001 0.000 0.295 169 I C 1.908 177.492 176.117 -0.888 0.000 1.098 169 I CA 0.322 60.664 61.300 -1.596 0.000 1.277 169 I CB 1.105 38.208 38.000 -1.495 0.000 1.434 169 I HN -0.091 nan 8.210 nan 0.000 0.498 170 T N 1.700 115.880 114.554 -0.624 0.000 2.942 170 T HA 0.253 4.602 4.350 -0.001 0.000 0.265 170 T C 0.871 175.467 174.700 -0.172 0.000 1.062 170 T CA 0.560 62.538 62.100 -0.204 0.000 1.139 170 T CB 0.265 69.149 68.868 0.026 0.000 0.883 170 T HN 0.711 nan 8.240 nan 0.000 0.468 171 G N 0.093 108.797 108.800 -0.161 0.000 2.321 171 G HA2 0.420 4.380 3.960 -0.001 0.000 0.296 171 G HA3 0.420 4.380 3.960 -0.001 0.000 0.296 171 G C -2.220 172.647 174.900 -0.056 0.000 1.287 171 G CA -0.813 44.222 45.100 -0.107 0.000 0.846 171 G HN 0.123 nan 8.290 nan 0.000 0.508 172 D N 0.396 120.759 120.400 -0.063 0.000 2.400 172 D HA 0.486 5.125 4.640 -0.001 0.000 0.238 172 D C 0.732 176.927 176.300 -0.176 0.000 1.157 172 D CA 0.912 54.822 54.000 -0.150 0.000 0.889 172 D CB 1.339 42.026 40.800 -0.188 0.000 1.199 172 D HN 0.741 nan 8.370 nan 0.000 0.436 173 S N 0.097 115.630 115.700 -0.278 0.000 2.588 173 S HA 0.779 5.249 4.470 -0.001 0.000 0.275 173 S C -1.084 173.369 174.600 -0.245 0.000 1.130 173 S CA -0.979 57.108 58.200 -0.187 0.000 0.855 173 S CB 1.833 64.973 63.200 -0.099 0.000 1.116 173 S HN 0.596 nan 8.310 nan 0.000 0.472 174 Y N -1.428 118.688 120.300 -0.307 0.000 2.725 174 Y HA 0.774 5.324 4.550 -0.001 0.000 0.333 174 Y C -2.043 173.813 175.900 -0.074 0.000 1.242 174 Y CA -1.625 56.352 58.100 -0.205 0.000 1.059 174 Y CB 0.689 39.026 38.460 -0.205 0.000 1.306 174 Y HN 0.537 nan 8.280 nan 0.000 0.454 175 V N 2.459 122.204 119.914 -0.281 0.000 2.383 175 V HA 0.223 4.342 4.120 -0.001 0.000 0.275 175 V C -0.446 175.364 176.094 -0.472 0.000 1.036 175 V CA -0.729 61.360 62.300 -0.352 0.000 0.889 175 V CB 1.054 32.796 31.823 -0.135 0.000 0.985 175 V HN 0.727 nan 8.190 nan 0.000 0.459 176 E N 6.822 126.691 120.200 -0.551 0.000 2.265 176 E HA 0.194 4.544 4.350 -0.001 0.000 0.272 176 E C -2.385 174.144 176.600 -0.118 0.000 1.067 176 E CA -1.467 54.737 56.400 -0.325 0.000 0.900 176 E CB 0.544 30.023 29.700 -0.367 0.000 1.017 176 E HN 0.489 nan 8.360 nan 0.000 0.431 177 P HA -0.039 nan 4.420 nan 0.000 0.275 177 P C -0.312 177.008 177.300 0.034 0.000 1.228 177 P CA -0.362 62.758 63.100 0.034 0.000 0.786 177 P CB 0.833 32.568 31.700 0.058 0.000 0.927 178 S N 2.818 118.541 115.700 0.038 0.000 2.626 178 S HA -0.059 4.410 4.470 -0.001 0.000 0.303 178 S C 0.453 175.112 174.600 0.098 0.000 1.256 178 S CA 0.576 58.773 58.200 -0.005 0.000 1.069 178 S CB -1.266 61.910 63.200 -0.041 0.000 0.807 178 S HN 0.625 nan 8.310 nan 0.000 0.500 179 Y N 0.136 120.446 120.300 0.016 0.000 4.167 179 Y HA -0.338 4.211 4.550 -0.001 0.000 0.343 179 Y C 0.984 176.897 175.900 0.022 0.000 1.160 179 Y CA 0.527 58.636 58.100 0.015 0.000 1.963 179 Y CB -1.806 36.675 38.460 0.034 0.000 0.922 179 Y HN 0.676 nan 8.280 nan 0.000 0.443 180 C N 3.000 122.428 119.300 0.214 0.000 2.629 180 C HA 0.232 4.692 4.460 -0.001 0.000 0.410 180 C C -1.464 173.680 174.990 0.256 0.000 1.339 180 C CA -1.050 58.090 59.018 0.203 0.000 1.810 180 C CB 0.082 27.944 27.740 0.203 0.000 2.549 180 C HN 0.010 nan 8.230 nan 0.000 0.589 181 P HA 0.156 nan 4.420 nan 0.000 0.268 181 P C -0.325 177.080 177.300 0.176 0.000 1.205 181 P CA 0.787 63.923 63.100 0.061 0.000 0.771 181 P CB 0.364 32.076 31.700 0.020 0.000 0.858 182 H N -0.844 118.262 119.070 0.061 0.000 3.017 182 H HA 0.763 5.319 4.556 -0.001 0.000 0.346 182 H C -1.194 174.075 175.328 -0.098 0.000 1.286 182 H CA -1.044 54.995 56.048 -0.015 0.000 1.120 182 H CB 1.323 31.170 29.762 0.142 0.000 1.860 182 H HN 0.460 nan 8.280 nan 0.000 0.542 183 S N 0.068 115.637 115.700 -0.218 0.000 2.611 183 S HA 0.623 5.092 4.470 -0.001 0.000 0.268 183 S C -2.127 172.206 174.600 -0.446 0.000 1.156 183 S CA -0.929 57.211 58.200 -0.101 0.000 0.817 183 S CB 1.758 65.038 63.200 0.135 0.000 1.122 183 S HN 0.604 nan 8.310 nan 0.000 0.466 184 Y N 0.437 120.953 120.300 0.360 0.000 2.524 184 Y HA 0.789 5.338 4.550 -0.001 0.000 0.347 184 Y C 0.245 176.198 175.900 0.088 0.000 1.005 184 Y CA -0.401 57.813 58.100 0.190 0.000 1.025 184 Y CB 2.519 41.121 38.460 0.237 0.000 1.275 184 Y HN 1.124 nan 8.280 nan 0.000 0.460 185 S N 1.149 116.935 115.700 0.143 0.000 2.651 185 S HA 0.744 5.214 4.470 -0.001 0.000 0.279 185 S C -1.373 173.233 174.600 0.009 0.000 1.148 185 S CA -1.107 57.096 58.200 0.004 0.000 0.837 185 S CB 1.128 64.344 63.200 0.028 0.000 1.138 185 S HN 0.603 nan 8.310 nan 0.000 0.478 186 L N 1.550 122.760 121.223 -0.022 0.000 2.426 186 L HA 0.418 4.757 4.340 -0.001 0.000 0.271 186 L C 1.544 178.406 176.870 -0.013 0.000 1.169 186 L CA -0.209 54.623 54.840 -0.014 0.000 0.836 186 L CB 0.595 42.644 42.059 -0.018 0.000 1.112 186 L HN 1.041 nan 8.230 nan 0.000 0.465 187 A N 2.493 125.294 122.820 -0.031 0.000 2.123 187 A HA 0.361 4.681 4.320 -0.001 0.000 0.214 187 A C 0.958 178.539 177.584 -0.004 0.000 1.152 187 A CA 1.076 53.090 52.037 -0.039 0.000 0.728 187 A CB -0.135 18.809 19.000 -0.092 0.000 0.814 187 A HN 0.891 nan 8.150 nan 0.000 0.464 188 G N -1.802 106.998 108.800 -0.000 0.000 2.772 188 G HA2 0.359 4.319 3.960 -0.001 0.000 0.284 188 G HA3 0.359 4.319 3.960 -0.001 0.000 0.284 188 G C -0.525 174.377 174.900 0.004 0.000 1.217 188 G CA 0.368 45.471 45.100 0.005 0.000 0.831 188 G HN -0.089 nan 8.290 nan 0.000 0.523 189 D N 0.509 120.911 120.400 0.003 0.000 2.194 189 D HA 0.123 4.762 4.640 -0.001 0.000 0.204 189 D C 1.665 177.969 176.300 0.006 0.000 0.964 189 D CA 1.048 55.050 54.000 0.004 0.000 0.846 189 D CB -0.025 40.776 40.800 0.003 0.000 0.962 189 D HN 0.498 nan 8.370 nan 0.000 0.490 190 A N 2.866 125.692 122.820 0.009 0.000 2.511 190 A HA 0.250 4.570 4.320 -0.001 0.000 0.242 190 A C -2.009 175.587 177.584 0.020 0.000 1.069 190 A CA -0.806 51.242 52.037 0.018 0.000 0.763 190 A CB 0.013 19.029 19.000 0.027 0.000 1.001 190 A HN -0.007 nan 8.150 nan 0.000 0.498 191 P HA 0.514 nan 4.420 nan 0.000 0.274 191 P C -0.555 176.761 177.300 0.026 0.000 1.256 191 P CA -0.043 63.071 63.100 0.023 0.000 0.795 191 P CB 1.200 32.917 31.700 0.029 0.000 1.038 192 A N 0.951 123.786 122.820 0.025 0.000 2.589 192 A HA 0.673 4.992 4.320 -0.001 0.000 0.296 192 A C -0.837 176.760 177.584 0.022 0.000 1.062 192 A CA -0.771 51.278 52.037 0.020 0.000 0.686 192 A CB 1.520 20.527 19.000 0.012 0.000 1.282 192 A HN 0.488 nan 8.150 nan 0.000 0.404 193 R N 0.391 120.894 120.500 0.006 0.000 2.807 193 R HA 0.760 5.099 4.340 -0.001 0.000 0.276 193 R C -0.769 175.510 176.300 -0.035 0.000 0.979 193 R CA -0.651 55.448 56.100 -0.002 0.000 0.928 193 R CB 2.177 32.469 30.300 -0.013 0.000 1.191 193 R HN 0.829 nan 8.270 nan 0.000 0.471 194 I N -2.049 118.484 120.570 -0.063 0.000 2.846 194 I HA 0.640 4.809 4.170 -0.001 0.000 0.307 194 I C -0.726 175.347 176.117 -0.072 0.000 1.053 194 I CA -1.237 60.004 61.300 -0.099 0.000 1.050 194 I CB 2.165 40.027 38.000 -0.230 0.000 1.239 194 I HN 0.137 nan 8.210 nan 0.000 0.439 195 V N 2.827 122.706 119.914 -0.058 0.000 2.435 195 V HA 0.454 4.574 4.120 -0.001 0.000 0.290 195 V C -0.014 176.001 176.094 -0.131 0.000 1.030 195 V CA -0.336 61.913 62.300 -0.085 0.000 0.881 195 V CB 1.428 33.227 31.823 -0.040 0.000 0.983 195 V HN 0.809 nan 8.190 nan 0.000 0.445 196 S N 4.036 119.642 115.700 -0.156 0.000 2.596 196 S HA 0.582 5.051 4.470 -0.001 0.000 0.318 196 S C -1.399 173.070 174.600 -0.220 0.000 1.097 196 S CA -0.432 57.678 58.200 -0.150 0.000 1.080 196 S CB 0.489 63.650 63.200 -0.065 0.000 0.991 196 S HN 0.624 nan 8.310 nan 0.000 0.471 197 Y N 4.734 124.772 120.300 -0.435 0.000 2.356 197 Y HA 0.470 5.020 4.550 -0.001 0.000 0.334 197 Y C 0.280 175.985 175.900 -0.325 0.000 0.958 197 Y CA -0.596 57.183 58.100 -0.536 0.000 1.196 197 Y CB 1.034 38.927 38.460 -0.944 0.000 1.137 197 Y HN 0.662 nan 8.280 nan 0.000 0.485 198 T N 2.830 116.937 114.554 -0.746 0.000 2.882 198 T HA 0.843 5.192 4.350 -0.001 0.000 0.287 198 T C 0.073 174.354 174.700 -0.698 0.000 0.992 198 T CA -0.637 61.127 62.100 -0.560 0.000 1.076 198 T CB 1.448 70.061 68.868 -0.424 0.000 0.961 198 T HN 0.815 nan 8.240 nan 0.000 0.490 199 A N 3.222 125.816 122.820 -0.377 0.000 2.269 199 A HA 0.616 4.935 4.320 -0.001 0.000 0.319 199 A C 0.588 178.067 177.584 -0.175 0.000 1.110 199 A CA -0.980 50.910 52.037 -0.245 0.000 0.847 199 A CB 0.626 19.564 19.000 -0.103 0.000 1.161 199 A HN 0.978 nan 8.150 nan 0.000 0.497 200 Q N 0.862 120.593 119.800 -0.114 0.000 2.386 200 Q HA 0.080 4.419 4.340 -0.001 0.000 0.282 200 Q C -0.082 175.881 176.000 -0.062 0.000 1.050 200 Q CA 0.561 56.316 55.803 -0.081 0.000 0.918 200 Q CB 0.413 29.119 28.738 -0.053 0.000 1.266 200 Q HN 0.573 nan 8.270 nan 0.000 0.423 201 S N 2.307 117.971 115.700 -0.060 0.000 2.474 201 S HA 0.152 4.622 4.470 -0.001 0.000 0.276 201 S C 0.433 175.024 174.600 -0.015 0.000 1.227 201 S CA -0.351 57.822 58.200 -0.045 0.000 1.050 201 S CB -0.105 63.054 63.200 -0.068 0.000 0.939 201 S HN 0.700 nan 8.310 nan 0.000 0.490 202 N N 3.823 122.534 118.700 0.018 0.000 2.494 202 N HA 0.141 4.880 4.740 -0.001 0.000 0.182 202 N C 1.257 176.789 175.510 0.035 0.000 1.076 202 N CA 0.372 53.447 53.050 0.041 0.000 0.908 202 N CB 0.057 38.614 38.487 0.116 0.000 0.967 202 N HN 0.672 nan 8.380 nan 0.000 0.449 203 I N -0.599 119.986 120.570 0.026 0.000 3.860 203 I HA 0.015 4.184 4.170 -0.001 0.000 0.319 203 I C 1.903 178.025 176.117 0.009 0.000 1.279 203 I CA 0.145 61.461 61.300 0.027 0.000 1.220 203 I CB 0.106 38.128 38.000 0.036 0.000 1.027 203 I HN 0.034 nan 8.210 nan 0.000 0.428 204 S N 2.030 117.727 115.700 -0.005 0.000 2.359 204 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 204 S C -0.343 174.251 174.600 -0.010 0.000 1.035 204 S CA 1.735 59.928 58.200 -0.011 0.000 1.018 204 S CB -0.878 62.309 63.200 -0.021 0.000 0.876 204 S HN 0.309 nan 8.310 nan 0.000 0.448 205 P HA 0.022 nan 4.420 nan 0.000 0.217 205 P C 0.781 178.074 177.300 -0.011 0.000 1.150 205 P CA 0.373 63.474 63.100 0.002 0.000 0.832 205 P CB -0.120 31.591 31.700 0.019 0.000 0.787 209 E N 2.024 122.112 120.200 -0.186 0.000 2.046 209 E HA 0.174 4.523 4.350 -0.001 0.000 0.190 209 E C 2.485 178.635 176.600 -0.751 0.000 0.982 209 E CA 1.381 57.619 56.400 -0.271 0.000 0.800 209 E CB -0.399 29.228 29.700 -0.121 0.000 0.756 209 E HN 0.692 nan 8.360 nan 0.000 0.449 210 A N 2.105 124.331 122.820 -0.990 0.000 1.972 210 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 210 A C 1.844 179.107 177.584 -0.534 0.000 1.169 210 A CA 1.390 52.599 52.037 -1.379 0.000 0.635 210 A CB -0.516 18.040 19.000 -0.741 0.000 0.810 210 A HN 0.137 nan 8.150 nan 0.000 0.446 211 N N 0.487 118.983 118.700 -0.340 0.000 2.272 211 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 211 N C 0.994 176.395 175.510 -0.181 0.000 1.014 211 N CA 1.594 54.492 53.050 -0.254 0.000 0.870 211 N CB -0.612 37.773 38.487 -0.171 0.000 0.975 211 N HN 0.734 nan 8.380 nan 0.000 0.433 212 N N -1.002 117.604 118.700 -0.155 0.000 2.336 212 N HA 0.010 4.749 4.740 -0.001 0.000 0.189 212 N C -0.307 175.305 175.510 0.170 0.000 1.113 212 N CA -0.306 52.740 53.050 -0.007 0.000 0.858 212 N CB 0.236 38.733 38.487 0.016 0.000 0.970 212 N HN 0.129 nan 8.380 nan 0.000 0.471 213 W N 2.343 123.677 121.300 0.056 0.000 2.126 213 W HA 0.175 4.834 4.660 -0.002 0.000 0.346 213 W C 1.106 177.659 176.519 0.057 0.000 1.279 213 W CA -1.634 55.759 57.345 0.081 0.000 1.259 213 W CB -0.220 29.331 29.460 0.153 0.000 1.133 213 W HN -0.114 nan 8.180 nan 0.000 0.592 214 S N -0.144 115.729 115.700 0.288 0.000 2.569 214 S HA -0.002 4.467 4.470 -0.001 0.000 0.274 214 S C 1.039 175.763 174.600 0.207 0.000 1.353 214 S CA 0.257 58.560 58.200 0.173 0.000 1.023 214 S CB 0.798 64.064 63.200 0.110 0.000 0.876 214 S HN 0.426 nan 8.310 nan 0.000 0.540 215 T N 2.527 117.162 114.554 0.136 0.000 2.788 215 T HA -0.020 4.329 4.350 -0.001 0.000 0.268 215 T C 2.099 176.920 174.700 0.201 0.000 1.044 215 T CA 1.601 63.794 62.100 0.154 0.000 1.139 215 T CB -1.139 67.779 68.868 0.083 0.000 0.867 215 T HN 0.870 nan 8.240 nan 0.000 0.454 216 G N 1.297 110.178 108.800 0.136 0.000 2.446 216 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 216 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 216 G C 1.843 176.814 174.900 0.119 0.000 1.168 216 G CA 0.972 46.136 45.100 0.107 0.000 0.771 216 G HN 0.593 nan 8.290 nan 0.000 0.551 217 A N 0.134 123.032 122.820 0.129 0.000 1.898 217 A HA 0.094 4.413 4.320 -0.001 0.000 0.216 217 A C 2.192 179.913 177.584 0.229 0.000 1.181 217 A CA 1.547 53.636 52.037 0.086 0.000 0.620 217 A CB -0.552 18.432 19.000 -0.026 0.000 0.819 217 A HN 0.380 nan 8.150 nan 0.000 0.442 218 F N 0.983 121.081 119.950 0.247 0.000 2.095 218 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 218 F C 2.313 178.218 175.800 0.175 0.000 1.104 218 F CA 2.142 60.321 58.000 0.297 0.000 1.232 218 F CB -0.006 39.128 39.000 0.223 0.000 0.987 218 F HN 0.217 nan 8.300 nan 0.000 0.475 219 E N 0.346 120.682 120.200 0.227 0.000 2.110 219 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 219 E C 2.159 178.766 176.600 0.012 0.000 0.988 219 E CA 1.171 57.628 56.400 0.095 0.000 0.804 219 E CB -0.446 29.329 29.700 0.125 0.000 0.745 219 E HN 0.550 nan 8.360 nan 0.000 0.458 220 E N 0.723 120.939 120.200 0.027 0.000 2.077 220 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 220 E C 2.041 178.626 176.600 -0.025 0.000 0.989 220 E CA 0.980 57.378 56.400 -0.003 0.000 0.800 220 E CB -0.188 29.507 29.700 -0.009 0.000 0.746 220 E HN 0.192 nan 8.360 nan 0.000 0.452 221 A N 1.561 124.367 122.820 -0.024 0.000 1.877 221 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 221 A C 2.385 179.915 177.584 -0.090 0.000 1.186 221 A CA 1.124 53.151 52.037 -0.017 0.000 0.620 221 A CB -0.763 18.310 19.000 0.123 0.000 0.822 221 A HN 0.161 nan 8.150 nan 0.000 0.443 222 L N -1.227 119.878 121.223 -0.197 0.000 2.083 222 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 222 L C 2.590 179.413 176.870 -0.078 0.000 1.083 222 L CA 1.764 56.499 54.840 -0.176 0.000 0.752 222 L CB -0.478 41.446 42.059 -0.226 0.000 0.899 222 L HN 0.312 nan 8.230 nan 0.000 0.433 223 K N 0.349 120.717 120.400 -0.054 0.000 2.032 223 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 223 K C 2.145 178.728 176.600 -0.027 0.000 1.048 223 K CA 1.583 57.852 56.287 -0.029 0.000 0.927 223 K CB -0.341 32.148 32.500 -0.018 0.000 0.712 223 K HN 0.279 nan 8.250 nan 0.000 0.441 224 A N 0.100 122.904 122.820 -0.027 0.000 2.067 224 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 224 A C 1.698 179.268 177.584 -0.022 0.000 1.158 224 A CA 1.106 53.129 52.037 -0.022 0.000 0.661 224 A CB -0.307 18.685 19.000 -0.014 0.000 0.801 224 A HN 0.221 nan 8.150 nan 0.000 0.452 225 L N -0.458 120.750 121.223 -0.025 0.000 2.640 225 L HA 0.150 4.489 4.340 -0.001 0.000 0.230 225 L C 0.381 177.239 176.870 -0.021 0.000 1.123 225 L CA -0.315 54.513 54.840 -0.020 0.000 0.900 225 L CB 0.226 42.274 42.059 -0.019 0.000 1.146 225 L HN 0.113 nan 8.230 nan 0.000 0.484 226 S N -0.220 115.466 115.700 -0.023 0.000 2.617 226 S HA 0.604 5.073 4.470 -0.001 0.000 0.269 226 S C 0.768 175.359 174.600 -0.015 0.000 1.292 226 S CA 0.275 58.465 58.200 -0.017 0.000 1.010 226 S CB 1.459 64.650 63.200 -0.016 0.000 0.944 226 S HN 0.513 nan 8.310 nan 0.000 0.536 227 G N 2.094 110.887 108.800 -0.011 0.000 2.539 227 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.256 227 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.256 227 G C -0.351 174.541 174.900 -0.013 0.000 1.233 227 G CA -0.112 44.981 45.100 -0.011 0.000 0.936 227 G HN 0.745 nan 8.290 nan 0.000 0.571 228 K N 0.263 120.654 120.400 -0.015 0.000 2.316 228 K HA 0.471 4.790 4.320 -0.001 0.000 0.289 228 K C 0.064 176.650 176.600 -0.024 0.000 1.070 228 K CA -0.397 55.880 56.287 -0.018 0.000 0.928 228 K CB 0.665 33.155 32.500 -0.017 0.000 1.039 228 K HN 0.403 nan 8.250 nan 0.000 0.480 229 V N 5.260 125.160 119.914 -0.024 0.000 2.338 229 V HA 0.041 4.160 4.120 -0.001 0.000 0.255 229 V C 0.296 176.366 176.094 -0.040 0.000 1.082 229 V CA -0.276 62.004 62.300 -0.033 0.000 0.951 229 V CB 0.086 31.895 31.823 -0.023 0.000 1.102 229 V HN 0.849 nan 8.190 nan 0.000 0.489 230 S N 3.915 119.583 115.700 -0.053 0.000 2.767 230 S HA 0.765 5.234 4.470 -0.001 0.000 0.300 230 S C 1.356 175.908 174.600 -0.080 0.000 1.123 230 S CA -0.087 58.083 58.200 -0.051 0.000 0.992 230 S CB 1.929 65.105 63.200 -0.040 0.000 1.138 230 S HN 0.670 nan 8.310 nan 0.000 0.550 231 A N 0.911 123.694 122.820 -0.062 0.000 1.892 231 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 231 A C 2.147 179.660 177.584 -0.119 0.000 1.188 231 A CA 2.089 54.078 52.037 -0.079 0.000 0.631 231 A CB -1.921 17.065 19.000 -0.024 0.000 0.822 231 A HN 1.192 nan 8.150 nan 0.000 0.447 232 G N -0.285 108.465 108.800 -0.082 0.000 2.418 232 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 232 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 232 G C 2.011 176.844 174.900 -0.112 0.000 1.158 232 G CA 1.909 46.959 45.100 -0.082 0.000 0.771 232 G HN 0.886 nan 8.290 nan 0.000 0.545 233 S N 0.290 115.925 115.700 -0.108 0.000 2.368 233 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 233 S C 2.305 176.797 174.600 -0.181 0.000 1.029 233 S CA 1.497 59.630 58.200 -0.111 0.000 0.988 233 S CB -0.541 62.611 63.200 -0.081 0.000 0.838 233 S HN 0.106 nan 8.310 nan 0.000 0.462 234 V N 1.963 121.720 119.914 -0.262 0.000 2.307 234 V HA -0.073 4.047 4.120 -0.001 0.000 0.245 234 V C 2.524 178.159 176.094 -0.764 0.000 1.045 234 V CA 1.640 63.651 62.300 -0.481 0.000 1.024 234 V CB -0.990 30.521 31.823 -0.519 0.000 0.651 234 V HN 0.469 nan 8.190 nan 0.000 0.449 235 L N 0.635 121.503 121.223 -0.592 0.000 2.012 235 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 235 L C 2.097 178.807 176.870 -0.267 0.000 1.073 235 L CA 2.156 56.695 54.840 -0.503 0.000 0.748 235 L CB -1.002 40.910 42.059 -0.245 0.000 0.891 235 L HN 0.300 nan 8.230 nan 0.000 0.431 236 D N -0.575 119.721 120.400 -0.173 0.000 2.149 236 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 236 D C 2.310 178.585 176.300 -0.041 0.000 0.990 236 D CA 1.565 55.520 54.000 -0.075 0.000 0.839 236 D CB -0.161 40.604 40.800 -0.058 0.000 0.948 236 D HN 0.399 nan 8.370 nan 0.000 0.460 237 L N -0.275 120.903 121.223 -0.075 0.000 2.056 237 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 237 L C 2.347 179.311 176.870 0.157 0.000 1.078 237 L CA 0.563 55.414 54.840 0.019 0.000 0.749 237 L CB -0.337 41.726 42.059 0.007 0.000 0.901 237 L HN -0.038 nan 8.230 nan 0.000 0.433 238 F N 0.332 120.198 119.950 -0.141 0.000 2.134 238 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 238 F C 2.346 178.087 175.800 -0.097 0.000 1.097 238 F CA 1.012 58.896 58.000 -0.194 0.000 1.264 238 F CB -1.001 37.700 39.000 -0.499 0.000 1.001 238 F HN -0.011 nan 8.300 nan 0.000 0.479 239 L N -0.634 120.665 121.223 0.126 0.000 2.027 239 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 239 L C 2.732 179.686 176.870 0.139 0.000 1.074 239 L CA 1.178 56.102 54.840 0.140 0.000 0.745 239 L CB -1.214 40.908 42.059 0.105 0.000 0.898 239 L HN 0.073 nan 8.230 nan 0.000 0.433 240 A N 0.444 123.318 122.820 0.089 0.000 1.908 240 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 240 A C 2.353 179.971 177.584 0.058 0.000 1.181 240 A CA 2.074 54.148 52.037 0.062 0.000 0.627 240 A CB -0.581 18.441 19.000 0.037 0.000 0.818 240 A HN 0.313 nan 8.150 nan 0.000 0.445 241 R N -0.100 120.442 120.500 0.071 0.000 2.105 241 R HA -0.074 4.265 4.340 -0.001 0.000 0.239 241 R C 1.692 178.026 176.300 0.056 0.000 1.135 241 R CA 1.833 57.965 56.100 0.053 0.000 0.967 241 R CB -0.285 30.046 30.300 0.050 0.000 0.861 241 R HN 0.504 nan 8.270 nan 0.000 0.442 242 R N -0.650 119.911 120.500 0.102 0.000 2.388 242 R HA 0.320 4.660 4.340 -0.001 0.000 0.247 242 R C 0.105 176.443 176.300 0.063 0.000 0.931 242 R CA 0.515 56.692 56.100 0.129 0.000 1.082 242 R CB 0.611 31.066 30.300 0.260 0.000 1.135 242 R HN 0.282 nan 8.270 nan 0.000 0.525 243 A N 0.649 123.486 122.820 0.028 0.000 2.791 243 A HA -0.253 4.066 4.320 -0.001 0.000 0.292 243 A C -0.661 176.854 177.584 -0.114 0.000 1.487 243 A CA 1.026 53.039 52.037 -0.040 0.000 0.760 243 A CB -2.169 16.785 19.000 -0.077 0.000 1.031 243 A HN 0.625 nan 8.150 nan 0.000 0.503 244 H N -0.833 118.261 119.070 0.040 0.000 2.621 244 H HA 0.700 5.255 4.556 -0.001 0.000 0.360 244 H C 0.840 176.190 175.328 0.038 0.000 1.163 244 H CA 0.412 56.487 56.048 0.045 0.000 1.194 244 H CB 1.454 31.257 29.762 0.068 0.000 1.649 244 H HN 0.636 nan 8.280 nan 0.000 0.532 245 T N -1.333 113.338 114.554 0.195 0.000 2.937 245 T HA 0.311 4.661 4.350 -0.001 0.000 0.283 245 T C 1.219 175.983 174.700 0.107 0.000 1.012 245 T CA -1.014 61.154 62.100 0.113 0.000 0.997 245 T CB 1.630 70.543 68.868 0.074 0.000 1.136 245 T HN 0.558 nan 8.240 nan 0.000 0.551 246 R N -0.132 120.406 120.500 0.064 0.000 2.105 246 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 246 R C 2.500 178.830 176.300 0.049 0.000 1.135 246 R CA 1.946 58.075 56.100 0.048 0.000 0.967 246 R CB -1.028 29.290 30.300 0.030 0.000 0.861 246 R HN 0.748 nan 8.270 nan 0.000 0.442 247 T N 0.580 115.166 114.554 0.053 0.000 2.652 247 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 247 T C 2.067 176.809 174.700 0.070 0.000 1.039 247 T CA 1.950 64.081 62.100 0.051 0.000 1.153 247 T CB -0.301 68.593 68.868 0.045 0.000 0.863 247 T HN 0.435 nan 8.240 nan 0.000 0.428 248 S N 1.912 117.681 115.700 0.115 0.000 2.402 248 S HA 0.088 4.557 4.470 -0.001 0.000 0.229 248 S C 2.410 177.100 174.600 0.149 0.000 1.021 248 S CA 0.852 59.160 58.200 0.181 0.000 0.974 248 S CB -0.604 62.763 63.200 0.277 0.000 0.800 248 S HN 0.499 nan 8.310 nan 0.000 0.484 249 A N 2.464 125.311 122.820 0.046 0.000 1.858 249 A HA 0.271 4.590 4.320 -0.001 0.000 0.216 249 A C 2.602 180.149 177.584 -0.061 0.000 1.190 249 A CA 1.884 53.820 52.037 -0.167 0.000 0.617 249 A CB -1.619 17.320 19.000 -0.102 0.000 0.827 249 A HN 0.900 nan 8.150 nan 0.000 0.443 250 A N -0.389 122.429 122.820 -0.002 0.000 1.940 250 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 250 A C 1.949 179.538 177.584 0.008 0.000 1.176 250 A CA 1.738 53.780 52.037 0.008 0.000 0.631 250 A CB -0.553 18.458 19.000 0.018 0.000 0.814 250 A HN 0.651 nan 8.150 nan 0.000 0.446 251 E N -0.474 119.739 120.200 0.020 0.000 2.106 251 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 251 E C 2.331 178.945 176.600 0.023 0.000 0.984 251 E CA 0.854 57.270 56.400 0.026 0.000 0.806 251 E CB -0.257 29.468 29.700 0.041 0.000 0.750 251 E HN 0.626 nan 8.360 nan 0.000 0.458 252 A N 1.309 124.141 122.820 0.021 0.000 1.933 252 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 252 A C 2.265 179.843 177.584 -0.010 0.000 1.175 252 A CA 1.595 53.642 52.037 0.017 0.000 0.628 252 A CB -0.301 18.702 19.000 0.006 0.000 0.814 252 A HN 0.264 nan 8.150 nan 0.000 0.444 253 A N -1.749 121.056 122.820 -0.025 0.000 2.218 253 A HA 0.421 4.741 4.320 -0.001 0.000 0.209 253 A C 1.694 179.267 177.584 -0.019 0.000 1.168 253 A CA 1.109 53.129 52.037 -0.030 0.000 0.804 253 A CB -0.892 18.088 19.000 -0.034 0.000 0.834 253 A HN 1.894 nan 8.150 nan 0.000 0.482 254 G N -0.941 107.854 108.800 -0.008 0.000 2.246 254 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.273 254 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.273 254 G C -0.101 174.796 174.900 -0.005 0.000 1.055 254 G CA 0.328 45.425 45.100 -0.005 0.000 0.851 254 G HN 0.860 nan 8.290 nan 0.000 0.500 255 V N 0.747 120.659 119.914 -0.003 0.000 2.495 255 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 255 V C -1.885 174.212 176.094 0.005 0.000 1.031 255 V CA -1.843 60.456 62.300 -0.001 0.000 0.871 255 V CB 2.258 34.080 31.823 -0.001 0.000 0.988 255 V HN 0.146 nan 8.190 nan 0.000 0.432 256 P HA 0.207 nan 4.420 nan 0.000 0.271 256 P C -2.152 175.154 177.300 0.010 0.000 1.220 256 P CA -1.248 61.856 63.100 0.007 0.000 0.768 256 P CB 0.294 31.997 31.700 0.005 0.000 0.848 257 P HA -0.275 nan 4.420 nan 0.000 0.217 257 P C 1.213 178.520 177.300 0.012 0.000 1.151 257 P CA 2.051 65.159 63.100 0.014 0.000 0.849 257 P CB -0.258 31.450 31.700 0.014 0.000 0.787 258 A N -0.587 122.239 122.820 0.010 0.000 1.969 258 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 258 A C 1.924 179.513 177.584 0.009 0.000 1.169 258 A CA 1.842 53.884 52.037 0.009 0.000 0.635 258 A CB -1.177 17.828 19.000 0.007 0.000 0.810 258 A HN 0.087 nan 8.150 nan 0.000 0.445 259 D N -0.594 119.812 120.400 0.009 0.000 2.224 259 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 259 D C 1.773 178.080 176.300 0.013 0.000 0.965 259 D CA 0.792 54.797 54.000 0.008 0.000 0.852 259 D CB -0.211 40.592 40.800 0.005 0.000 0.947 259 D HN 0.364 nan 8.370 nan 0.000 0.494 260 L N 1.183 122.415 121.223 0.016 0.000 2.027 260 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 260 L C 1.860 178.742 176.870 0.020 0.000 1.074 260 L CA 1.699 56.552 54.840 0.023 0.000 0.745 260 L CB -0.377 41.698 42.059 0.026 0.000 0.898 260 L HN -0.170 nan 8.230 nan 0.000 0.433 261 E N 0.213 120.421 120.200 0.014 0.000 2.118 261 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 261 E C 2.193 178.799 176.600 0.010 0.000 0.992 261 E CA 1.373 57.779 56.400 0.010 0.000 0.804 261 E CB -0.551 29.154 29.700 0.008 0.000 0.741 261 E HN 0.639 nan 8.360 nan 0.000 0.458 262 A N 1.452 124.279 122.820 0.011 0.000 1.930 262 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 262 A C 2.427 180.019 177.584 0.014 0.000 1.175 262 A CA 1.869 53.912 52.037 0.011 0.000 0.627 262 A CB -0.497 18.508 19.000 0.009 0.000 0.815 262 A HN 0.264 nan 8.150 nan 0.000 0.443 263 A N -0.263 122.568 122.820 0.018 0.000 1.933 263 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 263 A C 2.079 179.680 177.584 0.029 0.000 1.175 263 A CA 1.447 53.499 52.037 0.026 0.000 0.628 263 A CB -0.541 18.478 19.000 0.033 0.000 0.814 263 A HN 0.470 nan 8.150 nan 0.000 0.444 264 L N -0.465 120.771 121.223 0.022 0.000 2.291 264 L HA -0.109 4.230 4.340 -0.001 0.000 0.214 264 L C 2.668 179.543 176.870 0.008 0.000 1.120 264 L CA 1.257 56.105 54.840 0.013 0.000 0.799 264 L CB -0.343 41.718 42.059 0.003 0.000 0.925 264 L HN 0.569 nan 8.230 nan 0.000 0.446 265 R N -1.019 119.487 120.500 0.009 0.000 2.210 265 R HA 0.089 4.429 4.340 -0.001 0.000 0.203 265 R C 0.297 176.604 176.300 0.012 0.000 1.010 265 R CA 0.561 56.666 56.100 0.008 0.000 1.008 265 R CB -0.010 30.293 30.300 0.006 0.000 0.923 265 R HN 0.064 nan 8.270 nan 0.000 0.469 266 S N 1.409 117.119 115.700 0.017 0.000 2.317 266 S HA 0.270 4.739 4.470 -0.001 0.000 0.144 266 S C -2.377 172.242 174.600 0.032 0.000 1.660 266 S CA -1.051 57.162 58.200 0.022 0.000 1.273 266 S CB 1.953 65.164 63.200 0.018 0.000 1.330 266 S HN 0.046 nan 8.310 nan 0.000 0.395 267 P HA 0.028 nan 4.420 nan 0.000 0.221 267 P C 1.052 178.396 177.300 0.073 0.000 1.150 267 P CA 0.633 63.769 63.100 0.061 0.000 0.800 267 P CB 0.152 31.890 31.700 0.064 0.000 0.787 268 A N -0.681 122.175 122.820 0.059 0.000 2.307 268 A HA 0.195 4.514 4.320 -0.001 0.000 0.218 268 A C 0.829 178.442 177.584 0.048 0.000 1.228 268 A CA 0.008 52.082 52.037 0.062 0.000 0.857 268 A CB -0.869 18.163 19.000 0.054 0.000 0.897 268 A HN 0.257 nan 8.150 nan 0.000 0.495 269 S N 0.264 115.987 115.700 0.039 0.000 2.537 269 S HA 0.310 4.780 4.470 -0.001 0.000 0.275 269 S C 0.666 175.281 174.600 0.026 0.000 1.272 269 S CA 0.155 58.372 58.200 0.028 0.000 1.050 269 S CB 1.316 64.529 63.200 0.021 0.000 0.961 269 S HN 0.493 nan 8.310 nan 0.000 0.496 270 E N 2.287 122.499 120.200 0.020 0.000 2.396 270 E HA -0.167 4.182 4.350 -0.001 0.000 0.200 270 E C 1.369 177.967 176.600 -0.004 0.000 1.023 270 E CA 1.674 58.080 56.400 0.011 0.000 0.857 270 E CB -0.842 28.863 29.700 0.009 0.000 0.775 270 E HN 0.826 nan 8.360 nan 0.000 0.525 271 T N -2.942 111.612 114.554 0.001 0.000 2.894 271 T HA 0.092 4.441 4.350 -0.001 0.000 0.258 271 T C 2.110 176.809 174.700 -0.001 0.000 1.043 271 T CA 0.606 62.704 62.100 -0.004 0.000 1.141 271 T CB -0.874 67.994 68.868 0.000 0.000 0.873 271 T HN 0.245 nan 8.240 nan 0.000 0.449 272 G N 1.674 110.481 108.800 0.012 0.000 2.446 272 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 272 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 272 G C 1.498 176.412 174.900 0.024 0.000 1.168 272 G CA 0.868 45.982 45.100 0.024 0.000 0.771 272 G HN 0.489 nan 8.290 nan 0.000 0.551 273 L N 0.051 121.286 121.223 0.021 0.000 2.042 273 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 273 L C 3.010 179.810 176.870 -0.117 0.000 1.076 273 L CA 2.104 56.939 54.840 -0.008 0.000 0.749 273 L CB -0.418 41.652 42.059 0.017 0.000 0.893 273 L HN 0.301 nan 8.230 nan 0.000 0.432 274 T N -1.554 112.948 114.554 -0.087 0.000 2.720 274 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 274 T C 1.783 176.426 174.700 -0.096 0.000 1.037 274 T CA 1.688 63.724 62.100 -0.106 0.000 1.144 274 T CB -0.114 68.716 68.868 -0.064 0.000 0.864 274 T HN 0.213 nan 8.240 nan 0.000 0.444 275 V N 1.385 121.269 119.914 -0.049 0.000 2.307 275 V HA -0.084 4.035 4.120 -0.001 0.000 0.245 275 V C 2.602 178.689 176.094 -0.012 0.000 1.045 275 V CA 1.592 63.878 62.300 -0.024 0.000 1.024 275 V CB -0.562 31.263 31.823 0.004 0.000 0.651 275 V HN 0.470 nan 8.190 nan 0.000 0.449 276 L N -0.496 120.734 121.223 0.013 0.000 2.093 276 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 276 L C 2.708 179.587 176.870 0.015 0.000 1.085 276 L CA 1.711 56.612 54.840 0.102 0.000 0.755 276 L CB -0.580 41.598 42.059 0.198 0.000 0.904 276 L HN 0.251 nan 8.230 nan 0.000 0.435 277 R N -0.265 120.098 120.500 -0.230 0.000 2.075 277 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 277 R C 2.254 178.412 176.300 -0.236 0.000 1.126 277 R CA 1.836 57.684 56.100 -0.420 0.000 0.963 277 R CB -0.171 29.661 30.300 -0.780 0.000 0.858 277 R HN 0.231 nan 8.270 nan 0.000 0.435 278 T N 1.506 115.958 114.554 -0.171 0.000 2.746 278 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 278 T C 1.583 176.207 174.700 -0.128 0.000 1.039 278 T CA 1.240 63.266 62.100 -0.124 0.000 1.142 278 T CB -0.221 68.598 68.868 -0.083 0.000 0.866 278 T HN 0.124 nan 8.240 nan 0.000 0.444 279 L N 1.408 122.572 121.223 -0.099 0.000 2.083 279 L HA 0.136 4.475 4.340 -0.001 0.000 0.209 279 L C 2.555 179.205 176.870 -0.367 0.000 1.083 279 L CA 1.838 56.629 54.840 -0.082 0.000 0.752 279 L CB -1.205 40.922 42.059 0.113 0.000 0.899 279 L HN 0.299 nan 8.230 nan 0.000 0.433 280 G N -1.024 107.382 108.800 -0.657 0.000 2.422 280 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 280 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 280 G C 1.778 176.309 174.900 -0.615 0.000 1.146 280 G CA 0.581 44.904 45.100 -1.294 0.000 0.769 280 G HN 0.344 nan 8.290 nan 0.000 0.547 281 R N 0.341 120.649 120.500 -0.320 0.000 2.075 281 R HA 0.025 4.364 4.340 -0.001 0.000 0.232 281 R C 3.022 179.232 176.300 -0.150 0.000 1.126 281 R CA 1.166 57.157 56.100 -0.181 0.000 0.963 281 R CB -0.351 29.876 30.300 -0.122 0.000 0.858 281 R HN 0.358 nan 8.270 nan 0.000 0.435 282 A N 0.501 123.230 122.820 -0.150 0.000 1.930 282 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 282 A C 1.843 179.386 177.584 -0.068 0.000 1.175 282 A CA 1.178 53.161 52.037 -0.090 0.000 0.627 282 A CB -0.069 18.885 19.000 -0.076 0.000 0.815 282 A HN 0.134 nan 8.150 nan 0.000 0.443 283 L N -1.693 119.468 121.223 -0.104 0.000 2.590 283 L HA 0.337 4.676 4.340 -0.001 0.000 0.227 283 L C 1.329 178.231 176.870 0.054 0.000 1.099 283 L CA 1.139 55.989 54.840 0.017 0.000 0.872 283 L CB 0.240 42.385 42.059 0.144 0.000 1.088 283 L HN 0.586 nan 8.230 nan 0.000 0.479 284 G N 0.102 108.857 108.800 -0.074 0.000 2.303 284 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 284 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 284 G C -0.079 174.847 174.900 0.043 0.000 1.106 284 G CA 0.264 45.348 45.100 -0.027 0.000 0.900 284 G HN 0.258 nan 8.290 nan 0.000 0.495 285 F N -1.757 118.183 119.950 -0.016 0.000 2.650 285 F HA 0.826 5.353 4.527 -0.001 0.000 0.320 285 F C -0.642 175.182 175.800 0.039 0.000 1.091 285 F CA -2.348 55.614 58.000 -0.063 0.000 0.962 285 F CB 1.309 40.202 39.000 -0.177 0.000 1.363 285 F HN -0.011 nan 8.300 nan 0.000 0.482 286 D N 1.239 121.827 120.400 0.313 0.000 2.347 286 D HA 0.113 4.752 4.640 -0.001 0.000 0.235 286 D C 0.626 177.154 176.300 0.381 0.000 1.149 286 D CA -0.387 53.745 54.000 0.219 0.000 0.850 286 D CB 0.582 41.435 40.800 0.089 0.000 1.061 286 D HN 0.669 nan 8.370 nan 0.000 0.487 287 Y N 3.431 123.897 120.300 0.276 0.000 2.403 287 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 287 Y C 1.794 177.840 175.900 0.244 0.000 1.143 287 Y CA 0.752 59.049 58.100 0.328 0.000 1.257 287 Y CB -0.222 38.339 38.460 0.169 0.000 0.984 287 Y HN 0.235 nan 8.280 nan 0.000 0.550 288 R N 0.941 121.049 120.500 -0.654 0.000 2.120 288 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 288 R C 2.274 178.522 176.300 -0.086 0.000 1.123 288 R CA 1.742 57.546 56.100 -0.492 0.000 0.975 288 R CB -0.567 29.440 30.300 -0.488 0.000 0.866 288 R HN 0.546 nan 8.270 nan 0.000 0.446 289 V N -1.449 118.484 119.914 0.033 0.000 3.305 289 V HA -0.012 4.107 4.120 -0.001 0.000 0.269 289 V C 1.555 177.700 176.094 0.085 0.000 1.157 289 V CA 1.299 63.659 62.300 0.101 0.000 1.157 289 V CB -0.465 31.468 31.823 0.184 0.000 0.772 289 V HN 0.197 nan 8.190 nan 0.000 0.498 290 L N -0.376 120.906 121.223 0.098 0.000 2.529 290 L HA 0.262 4.602 4.340 -0.001 0.000 0.223 290 L C 0.754 177.659 176.870 0.058 0.000 1.113 290 L CA -0.130 54.737 54.840 0.045 0.000 0.861 290 L CB -0.037 42.078 42.059 0.093 0.000 1.012 290 L HN 0.268 nan 8.230 nan 0.000 0.461 291 L N 0.975 122.245 121.223 0.078 0.000 2.436 291 L HA 0.259 4.598 4.340 -0.001 0.000 0.265 291 L C -1.719 175.183 176.870 0.054 0.000 1.168 291 L CA -1.927 52.960 54.840 0.079 0.000 0.815 291 L CB -0.522 41.593 42.059 0.092 0.000 1.109 291 L HN -0.131 nan 8.230 nan 0.000 0.462 292 P HA 0.315 nan 4.420 nan 0.000 0.275 292 P C -1.175 176.149 177.300 0.039 0.000 1.227 292 P CA -0.459 62.662 63.100 0.035 0.000 0.781 292 P CB 0.996 32.713 31.700 0.029 0.000 0.906 293 A N 2.736 125.578 122.820 0.036 0.000 2.281 293 A HA 0.448 4.767 4.320 -0.001 0.000 0.329 293 A C -0.062 177.535 177.584 0.023 0.000 1.122 293 A CA -0.760 51.300 52.037 0.039 0.000 0.850 293 A CB 0.269 19.300 19.000 0.052 0.000 1.207 293 A HN 0.641 nan 8.150 nan 0.000 0.495 294 D N 1.223 121.637 120.400 0.023 0.000 2.488 294 D HA 0.078 4.717 4.640 -0.001 0.000 0.238 294 D C -0.669 175.624 176.300 -0.012 0.000 1.138 294 D CA 0.083 54.089 54.000 0.010 0.000 0.873 294 D CB 0.180 40.991 40.800 0.018 0.000 1.183 294 D HN 0.347 nan 8.370 nan 0.000 0.458 295 D N 0.798 121.189 120.400 -0.016 0.000 2.472 295 D HA 0.050 4.689 4.640 -0.001 0.000 0.237 295 D C 0.378 176.645 176.300 -0.055 0.000 1.141 295 D CA 0.344 54.327 54.000 -0.029 0.000 0.875 295 D CB 0.647 41.435 40.800 -0.020 0.000 1.192 295 D HN 0.307 nan 8.370 nan 0.000 0.450 300 V N -1.814 117.987 119.914 -0.188 0.000 3.332 300 V HA 0.499 4.619 4.120 -0.001 0.000 0.263 300 V C 2.190 178.274 176.094 -0.016 0.000 1.562 300 V CA 1.634 63.817 62.300 -0.195 0.000 1.040 300 V CB 0.102 31.470 31.823 -0.760 0.000 0.857 300 V HN 0.577 nan 8.190 nan 0.000 0.428 301 G N 0.516 109.265 108.800 -0.085 0.000 2.448 301 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.219 301 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.219 301 G C 1.444 176.382 174.900 0.063 0.000 1.127 301 G CA 1.220 46.291 45.100 -0.048 0.000 0.766 301 G HN 0.490 nan 8.290 nan 0.000 0.552 302 K N 0.110 120.546 120.400 0.060 0.000 2.062 302 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 302 K C 2.765 179.432 176.600 0.112 0.000 1.051 302 K CA 1.663 57.994 56.287 0.073 0.000 0.941 302 K CB -0.116 32.416 32.500 0.053 0.000 0.719 302 K HN 0.467 nan 8.250 nan 0.000 0.440 303 T N -2.352 112.289 114.554 0.144 0.000 3.057 303 T HA -0.055 4.294 4.350 -0.001 0.000 0.254 303 T C 0.677 175.485 174.700 0.179 0.000 1.094 303 T CA -0.562 61.617 62.100 0.132 0.000 1.088 303 T CB -0.303 68.627 68.868 0.104 0.000 0.934 303 T HN 0.237 nan 8.240 nan 0.000 0.497 304 W N 3.620 124.948 121.300 0.048 0.000 2.513 304 W HA 0.100 4.761 4.660 0.001 0.000 0.339 304 W C -1.226 175.322 176.519 0.049 0.000 1.257 304 W CA 0.781 58.160 57.345 0.056 0.000 1.280 304 W CB -0.168 29.286 29.460 -0.010 0.000 1.214 304 W HN 0.107 nan 8.180 nan 0.000 0.567 305 T N 4.874 119.286 114.554 -0.237 0.000 2.864 305 T HA 0.161 4.510 4.350 -0.001 0.000 0.299 305 T C 0.355 174.948 174.700 -0.179 0.000 1.011 305 T CA -0.469 61.565 62.100 -0.111 0.000 0.975 305 T CB 1.265 70.087 68.868 -0.077 0.000 0.962 305 T HN 0.395 nan 8.240 nan 0.000 0.448 306 T N 0.758 115.304 114.554 -0.014 0.000 2.849 306 T HA 0.441 4.790 4.350 -0.001 0.000 0.284 306 T C 1.772 176.435 174.700 -0.062 0.000 1.004 306 T CA -0.787 61.316 62.100 0.005 0.000 1.021 306 T CB 0.443 69.368 68.868 0.095 0.000 1.013 306 T HN 0.381 nan 8.240 nan 0.000 0.527 307 I N 1.102 121.615 120.570 -0.094 0.000 2.194 307 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 307 I C 2.890 178.909 176.117 -0.164 0.000 1.093 307 I CA 2.234 63.428 61.300 -0.177 0.000 1.355 307 I CB -0.637 37.244 38.000 -0.198 0.000 1.046 307 I HN 0.955 nan 8.210 nan 0.000 0.413 308 E N 1.193 121.331 120.200 -0.104 0.000 2.058 308 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 308 E C 1.556 178.117 176.600 -0.065 0.000 0.997 308 E CA 1.801 58.153 56.400 -0.081 0.000 0.801 308 E CB -0.372 29.298 29.700 -0.049 0.000 0.746 308 E HN 0.434 nan 8.360 nan 0.000 0.450 309 D N 0.827 121.203 120.400 -0.040 0.000 2.106 309 D HA -0.143 4.497 4.640 -0.001 0.000 0.191 309 D C 2.263 178.536 176.300 -0.046 0.000 0.997 309 D CA 1.826 55.811 54.000 -0.024 0.000 0.834 309 D CB -0.389 40.411 40.800 -0.000 0.000 0.956 309 D HN 0.176 nan 8.370 nan 0.000 0.448 310 S N 0.187 115.841 115.700 -0.077 0.000 2.368 310 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 310 S C 1.914 176.416 174.600 -0.162 0.000 1.030 310 S CA 0.692 58.832 58.200 -0.100 0.000 0.999 310 S CB 0.011 63.130 63.200 -0.135 0.000 0.844 310 S HN 0.245 nan 8.310 nan 0.000 0.459 311 R N 0.852 121.233 120.500 -0.198 0.000 2.083 311 R HA -0.036 4.304 4.340 -0.001 0.000 0.237 311 R C 2.566 178.826 176.300 -0.067 0.000 1.137 311 R CA 1.391 57.392 56.100 -0.166 0.000 0.951 311 R CB -0.262 29.948 30.300 -0.150 0.000 0.851 311 R HN 0.282 nan 8.270 nan 0.000 0.434 312 R N 0.244 120.714 120.500 -0.049 0.000 2.120 312 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 312 R C 2.385 178.686 176.300 0.000 0.000 1.123 312 R CA 1.718 57.808 56.100 -0.016 0.000 0.975 312 R CB -0.158 30.134 30.300 -0.014 0.000 0.866 312 R HN 0.258 nan 8.270 nan 0.000 0.446 313 S N 0.306 116.004 115.700 -0.005 0.000 2.561 313 S HA 0.006 4.475 4.470 -0.001 0.000 0.225 313 S C 0.605 175.235 174.600 0.049 0.000 0.977 313 S CA -0.145 58.063 58.200 0.014 0.000 0.926 313 S CB -0.045 63.158 63.200 0.005 0.000 0.769 313 S HN 0.118 nan 8.310 nan 0.000 0.533 314 R N 2.514 123.056 120.500 0.070 0.000 2.583 314 R HA 0.175 4.514 4.340 -0.001 0.000 0.274 314 R C 0.486 176.866 176.300 0.134 0.000 0.998 314 R CA 0.482 56.676 56.100 0.157 0.000 1.081 314 R CB 0.174 30.598 30.300 0.206 0.000 0.940 314 R HN 0.553 nan 8.270 nan 0.000 0.413 315 R N 0.701 121.296 120.500 0.159 0.000 2.710 315 R HA 0.256 4.596 4.340 -0.001 0.000 0.270 315 R C -1.351 175.039 176.300 0.150 0.000 1.021 315 R CA -0.815 55.363 56.100 0.129 0.000 0.889 315 R CB 0.725 31.092 30.300 0.111 0.000 1.243 315 R HN 0.371 nan 8.270 nan 0.000 0.464 316 T N 2.012 116.642 114.554 0.125 0.000 2.834 316 T HA 0.311 4.660 4.350 -0.001 0.000 0.298 316 T C -0.929 173.907 174.700 0.227 0.000 0.966 316 T CA 0.262 62.439 62.100 0.128 0.000 1.141 316 T CB -0.114 68.792 68.868 0.063 0.000 0.905 316 T HN 0.362 nan 8.240 nan 0.000 0.535 317 F N 3.733 123.729 119.950 0.077 0.000 2.552 317 F HA 0.523 5.049 4.527 -0.001 0.000 0.369 317 F C 0.849 176.732 175.800 0.139 0.000 1.112 317 F CA -0.108 57.954 58.000 0.104 0.000 1.129 317 F CB -0.214 38.856 39.000 0.118 0.000 1.360 317 F HN 0.850 nan 8.300 nan 0.000 0.473 318 G N 3.623 112.264 108.800 -0.264 0.000 2.596 318 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.304 318 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.304 318 G C 1.018 175.794 174.900 -0.207 0.000 1.189 318 G CA 0.675 45.613 45.100 -0.270 0.000 0.986 318 G HN 1.097 nan 8.290 nan 0.000 0.548 319 T N -1.524 112.809 114.554 -0.368 0.000 3.113 319 T HA 0.394 4.743 4.350 -0.001 0.000 0.256 319 T C 0.856 175.270 174.700 -0.477 0.000 1.131 319 T CA 1.462 63.288 62.100 -0.457 0.000 1.074 319 T CB -0.099 68.418 68.868 -0.585 0.000 0.944 319 T HN 0.580 nan 8.240 nan 0.000 0.516 320 Y N 0.912 121.203 120.300 -0.016 0.000 2.488 320 Y HA 0.640 5.189 4.550 -0.001 0.000 0.325 320 Y C 0.494 176.387 175.900 -0.012 0.000 1.204 320 Y CA -1.806 56.291 58.100 -0.005 0.000 1.229 320 Y CB 0.937 39.445 38.460 0.080 0.000 1.274 320 Y HN 0.022 nan 8.280 nan 0.000 0.493 321 E N 0.873 121.105 120.200 0.053 0.000 2.179 321 E HA 0.740 5.089 4.350 -0.001 0.000 0.275 321 E C -1.455 175.174 176.600 0.048 0.000 0.945 321 E CA -0.796 55.589 56.400 -0.025 0.000 0.792 321 E CB 1.117 30.655 29.700 -0.270 0.000 1.125 321 E HN 0.754 nan 8.360 nan 0.000 0.397 322 A N 2.605 125.560 122.820 0.224 0.000 2.401 322 A HA 0.846 5.165 4.320 -0.001 0.000 0.310 322 A C -1.329 176.476 177.584 0.369 0.000 1.075 322 A CA -0.308 51.899 52.037 0.284 0.000 0.746 322 A CB 1.798 20.859 19.000 0.103 0.000 1.277 322 A HN 0.619 nan 8.150 nan 0.000 0.425 323 A N 0.945 123.986 122.820 0.369 0.000 2.475 323 A HA 0.803 5.122 4.320 -0.001 0.000 0.301 323 A C 0.091 177.770 177.584 0.158 0.000 1.059 323 A CA -0.373 51.787 52.037 0.205 0.000 0.710 323 A CB 1.178 20.175 19.000 -0.006 0.000 1.288 323 A HN 0.981 nan 8.150 nan 0.000 0.408 327 S N -0.130 115.526 115.700 -0.073 0.000 2.638 327 S HA 1.002 5.471 4.470 -0.001 0.000 0.274 327 S C -0.585 173.965 174.600 -0.084 0.000 1.157 327 S CA -0.175 57.971 58.200 -0.091 0.000 0.826 327 S CB 1.623 64.768 63.200 -0.091 0.000 1.139 327 S HN 2.565 nan 8.310 nan 0.000 0.474 328 A N 0.114 122.850 122.820 -0.140 0.000 2.459 328 A HA 0.874 5.193 4.320 -0.001 0.000 0.296 328 A C 0.650 178.116 177.584 -0.196 0.000 1.039 328 A CA -0.391 51.550 52.037 -0.161 0.000 0.698 328 A CB 1.005 19.796 19.000 -0.348 0.000 1.261 328 A HN 1.847 nan 8.150 nan 0.000 0.405 329 A N 1.332 124.112 122.820 -0.066 0.000 2.019 329 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 329 A C 1.559 179.089 177.584 -0.091 0.000 1.164 329 A CA 1.832 53.831 52.037 -0.064 0.000 0.644 329 A CB -0.835 18.166 19.000 0.002 0.000 0.805 329 A HN 1.182 nan 8.150 nan 0.000 0.449 330 H N -1.454 117.559 119.070 -0.095 0.000 2.547 330 H HA 0.292 4.848 4.556 -0.001 0.000 0.266 330 H C -0.031 175.209 175.328 -0.146 0.000 0.988 330 H CA 0.222 56.208 56.048 -0.103 0.000 1.147 330 H CB -0.356 29.379 29.762 -0.046 0.000 1.365 330 H HN 0.378 nan 8.280 nan 0.000 0.589 331 L N 1.994 122.910 121.223 -0.512 0.000 2.637 331 L HA 0.283 4.622 4.340 -0.001 0.000 0.241 331 L C -2.043 174.641 176.870 -0.310 0.000 1.398 331 L CA -1.583 53.020 54.840 -0.395 0.000 0.895 331 L CB 1.934 43.743 42.059 -0.417 0.000 1.183 331 L HN -0.062 nan 8.230 nan 0.000 0.497 332 P HA -0.064 nan 4.420 nan 0.000 0.223 332 P C 0.575 177.814 177.300 -0.100 0.000 1.151 332 P CA 0.915 63.842 63.100 -0.288 0.000 0.787 332 P CB 0.307 31.706 31.700 -0.500 0.000 0.788 333 D N -1.240 119.125 120.400 -0.059 0.000 2.349 333 D HA 0.042 4.681 4.640 -0.001 0.000 0.215 333 D C 0.424 176.737 176.300 0.022 0.000 1.016 333 D CA 0.349 54.380 54.000 0.052 0.000 0.870 333 D CB -0.052 40.813 40.800 0.108 0.000 0.917 333 D HN 0.149 nan 8.370 nan 0.000 0.524 334 L N 1.669 122.879 121.223 -0.022 0.000 2.280 334 L HA 0.360 4.699 4.340 -0.001 0.000 0.287 334 L C -0.638 176.224 176.870 -0.013 0.000 1.023 334 L CA -0.848 53.999 54.840 0.013 0.000 0.819 334 L CB 1.335 43.378 42.059 -0.028 0.000 1.212 334 L HN -0.162 nan 8.230 nan 0.000 0.420 335 V N 1.908 121.828 119.914 0.010 0.000 2.876 335 V HA 1.087 5.206 4.120 -0.001 0.000 0.312 335 V C -0.231 175.776 176.094 -0.144 0.000 1.085 335 V CA -0.069 62.178 62.300 -0.089 0.000 0.945 335 V CB 1.475 33.217 31.823 -0.134 0.000 1.017 335 V HN 0.962 nan 8.190 nan 0.000 0.428 336 G N 1.363 110.014 108.800 -0.249 0.000 2.731 336 G HA2 0.693 4.652 3.960 -0.001 0.000 0.298 336 G HA3 0.693 4.652 3.960 -0.001 0.000 0.298 336 G C -1.127 173.451 174.900 -0.537 0.000 1.424 336 G CA -0.488 44.328 45.100 -0.473 0.000 1.029 336 G HN 1.091 nan 8.290 nan 0.000 0.518 337 S N 0.125 115.411 115.700 -0.690 0.000 2.546 337 S HA 0.657 5.126 4.470 -0.001 0.000 0.274 337 S C -1.190 173.045 174.600 -0.608 0.000 1.121 337 S CA -0.604 57.277 58.200 -0.531 0.000 0.887 337 S CB 1.420 64.416 63.200 -0.339 0.000 1.094 337 S HN 0.449 nan 8.310 nan 0.000 0.474 338 F N 1.743 121.583 119.950 -0.183 0.000 2.410 338 F HA 0.512 5.038 4.527 -0.001 0.000 0.348 338 F C 0.105 175.990 175.800 0.142 0.000 1.106 338 F CA -0.593 57.382 58.000 -0.041 0.000 1.163 338 F CB 0.470 39.445 39.000 -0.042 0.000 1.129 338 F HN 0.186 nan 8.300 nan 0.000 0.516 339 L N 4.318 125.676 121.223 0.225 0.000 2.349 339 L HA 0.497 4.837 4.340 -0.001 0.000 0.278 339 L C -0.204 176.664 176.870 -0.004 0.000 0.996 339 L CA -0.739 54.144 54.840 0.072 0.000 0.825 339 L CB 1.991 43.959 42.059 -0.152 0.000 1.243 339 L HN 0.593 nan 8.230 nan 0.000 0.412 340 R N 2.537 122.912 120.500 -0.207 0.000 2.265 340 R HA 0.620 4.959 4.340 -0.001 0.000 0.319 340 R C -1.244 174.981 176.300 -0.125 0.000 1.006 340 R CA -0.498 55.371 56.100 -0.385 0.000 0.880 340 R CB 1.505 31.166 30.300 -1.065 0.000 1.077 340 R HN 0.370 nan 8.270 nan 0.000 0.454 341 V N 2.856 122.729 119.914 -0.069 0.000 2.459 341 V HA 0.642 4.761 4.120 -0.001 0.000 0.295 341 V C 0.227 176.304 176.094 -0.028 0.000 1.029 341 V CA -0.038 62.295 62.300 0.055 0.000 0.874 341 V CB 1.138 33.026 31.823 0.108 0.000 0.985 341 V HN 1.041 nan 8.190 nan 0.000 0.438 350 L N 1.736 122.849 121.223 -0.183 0.000 2.362 350 L HA 0.749 5.088 4.340 -0.001 0.000 0.275 350 L C -0.619 176.108 176.870 -0.239 0.000 0.998 350 L CA -0.800 53.892 54.840 -0.246 0.000 0.820 350 L CB 2.104 43.882 42.059 -0.468 0.000 1.270 350 L HN 0.355 nan 8.230 nan 0.000 0.415 351 I N 1.855 122.419 120.570 -0.009 0.000 2.610 351 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 351 I C -1.714 174.430 176.117 0.046 0.000 1.163 351 I CA -0.067 61.279 61.300 0.077 0.000 1.044 351 I CB 2.421 40.501 38.000 0.134 0.000 1.251 351 I HN 0.586 nan 8.210 nan 0.000 0.424 352 D N 3.355 123.720 120.400 -0.058 0.000 2.433 352 D HA 0.313 4.953 4.640 -0.001 0.000 0.236 352 D C 0.013 175.972 176.300 -0.569 0.000 1.026 352 D CA -0.205 53.666 54.000 -0.215 0.000 0.884 352 D CB 1.234 41.910 40.800 -0.206 0.000 1.384 352 D HN 0.661 nan 8.370 nan 0.000 0.477 353 H N 0.084 118.855 119.070 -0.499 0.000 2.547 353 H HA 0.589 5.144 4.556 -0.001 0.000 0.266 353 H C -0.141 174.925 175.328 -0.436 0.000 0.988 353 H CA 0.185 55.744 56.048 -0.815 0.000 1.147 353 H CB 0.152 29.896 29.762 -0.030 0.000 1.365 353 H HN 0.251 nan 8.280 nan 0.000 0.589 354 A N -0.072 122.459 122.820 -0.481 0.000 2.765 354 A HA 0.412 4.731 4.320 -0.001 0.000 0.305 354 A C -1.005 176.430 177.584 -0.247 0.000 1.229 354 A CA -1.023 50.876 52.037 -0.230 0.000 0.653 354 A CB 0.600 19.528 19.000 -0.120 0.000 1.375 354 A HN 0.349 nan 8.150 nan 0.000 0.540 355 E N 1.049 121.161 120.200 -0.147 0.000 2.383 355 E HA 0.305 4.654 4.350 -0.001 0.000 0.264 355 E C -0.917 175.522 176.600 -0.268 0.000 1.050 355 E CA -0.199 56.057 56.400 -0.240 0.000 0.896 355 E CB 0.405 30.119 29.700 0.024 0.000 0.982 355 E HN 0.432 nan 8.360 nan 0.000 0.424 356 N N 1.291 119.699 118.700 -0.488 0.000 2.319 356 N HA 0.348 5.088 4.740 -0.001 0.000 0.305 356 N C -1.344 173.860 175.510 -0.509 0.000 1.103 356 N CA -0.610 52.167 53.050 -0.455 0.000 0.815 356 N CB 1.345 39.529 38.487 -0.505 0.000 1.288 356 N HN 0.365 nan 8.380 nan 0.000 0.493 357 H N 0.433 119.363 119.070 -0.234 0.000 2.547 357 H HA 0.410 4.966 4.556 -0.001 0.000 0.342 357 H C -0.958 174.283 175.328 -0.144 0.000 1.048 357 H CA -0.280 55.760 56.048 -0.014 0.000 1.204 357 H CB 0.892 30.766 29.762 0.186 0.000 1.493 357 H HN 0.426 nan 8.280 nan 0.000 0.511 358 Y N 1.370 121.811 120.300 0.234 0.000 2.429 358 Y HA 0.502 5.052 4.550 -0.001 0.000 0.342 358 Y C -0.559 175.447 175.900 0.176 0.000 1.004 358 Y CA -0.966 57.237 58.100 0.173 0.000 1.075 358 Y CB 2.102 40.741 38.460 0.298 0.000 1.214 358 Y HN 0.390 nan 8.280 nan 0.000 0.455 359 V N 4.328 124.393 119.914 0.252 0.000 2.623 359 V HA 0.543 4.662 4.120 -0.001 0.000 0.304 359 V C -1.234 174.892 176.094 0.054 0.000 1.054 359 V CA -0.806 61.595 62.300 0.168 0.000 0.882 359 V CB 1.642 33.564 31.823 0.165 0.000 1.002 359 V HN 0.569 nan 8.190 nan 0.000 0.424 360 V N 6.231 126.164 119.914 0.032 0.000 2.555 360 V HA 0.278 4.397 4.120 -0.001 0.000 0.286 360 V C 1.453 177.548 176.094 0.003 0.000 1.044 360 V CA 0.860 63.139 62.300 -0.035 0.000 1.026 360 V CB 1.105 32.925 31.823 -0.004 0.000 0.981 360 V HN 1.079 nan 8.190 nan 0.000 0.480 361 T N 0.205 114.757 114.554 -0.003 0.000 2.969 361 T HA 0.280 4.629 4.350 -0.001 0.000 0.250 361 T C 0.305 175.018 174.700 0.022 0.000 1.021 361 T CA -0.016 62.098 62.100 0.023 0.000 1.003 361 T CB 0.488 69.388 68.868 0.052 0.000 1.040 361 T HN 0.635 nan 8.240 nan 0.000 0.492 362 E N -0.075 120.132 120.200 0.012 0.000 2.335 362 E HA 0.488 4.837 4.350 -0.001 0.000 0.280 362 E C -0.526 176.079 176.600 0.007 0.000 0.918 362 E CA -0.220 56.189 56.400 0.015 0.000 0.765 362 E CB 1.633 31.350 29.700 0.028 0.000 1.218 362 E HN 0.585 nan 8.360 nan 0.000 0.425 363 G N 2.733 111.543 108.800 0.016 0.000 2.707 363 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 363 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 363 G C -0.884 174.039 174.900 0.039 0.000 1.315 363 G CA -0.338 44.776 45.100 0.023 0.000 0.832 363 G HN 0.542 nan 8.290 nan 0.000 0.573 364 R N 0.284 120.813 120.500 0.049 0.000 2.233 364 R HA 0.565 4.904 4.340 -0.001 0.000 0.334 364 R C 0.092 176.451 176.300 0.100 0.000 1.037 364 R CA -0.603 55.538 56.100 0.068 0.000 0.920 364 R CB -0.080 30.252 30.300 0.053 0.000 1.137 364 R HN 0.474 nan 8.270 nan 0.000 0.492 365 L N 2.974 124.285 121.223 0.147 0.000 2.331 365 L HA 0.471 4.811 4.340 -0.001 0.000 0.275 365 L C -0.035 177.007 176.870 0.287 0.000 1.022 365 L CA -0.882 54.104 54.840 0.243 0.000 0.812 365 L CB 2.266 44.495 42.059 0.282 0.000 1.257 365 L HN 0.537 nan 8.230 nan 0.000 0.435 366 T N 3.218 117.938 114.554 0.276 0.000 2.771 366 T HA 0.450 4.799 4.350 -0.001 0.000 0.281 366 T C -0.561 174.138 174.700 -0.002 0.000 0.982 366 T CA -0.356 61.831 62.100 0.146 0.000 0.978 366 T CB 1.528 70.468 68.868 0.120 0.000 0.930 366 T HN 0.226 nan 8.240 nan 0.000 0.447 367 L N 3.851 124.923 121.223 -0.252 0.000 2.272 367 L HA 0.531 4.870 4.340 -0.001 0.000 0.289 367 L C -0.268 176.501 176.870 -0.168 0.000 1.032 367 L CA -0.060 54.368 54.840 -0.687 0.000 0.810 367 L CB 0.683 42.091 42.059 -1.085 0.000 1.205 367 L HN 0.580 nan 8.230 nan 0.000 0.422 368 E N 4.492 124.589 120.200 -0.171 0.000 2.207 368 E HA 0.595 4.944 4.350 -0.001 0.000 0.270 368 E C -1.732 174.959 176.600 0.153 0.000 0.927 368 E CA -0.490 55.884 56.400 -0.043 0.000 0.799 368 E CB 1.723 31.366 29.700 -0.094 0.000 1.172 368 E HN 0.682 nan 8.360 nan 0.000 0.404 369 W N 0.762 121.998 121.300 -0.107 0.000 3.074 369 W HA 0.451 5.111 4.660 -0.001 0.000 0.332 369 W C -1.620 174.882 176.519 -0.028 0.000 1.253 369 W CA -0.789 56.522 57.345 -0.057 0.000 1.180 369 W CB 0.771 30.191 29.460 -0.067 0.000 1.445 369 W HN 0.125 nan 8.180 nan 0.000 0.573 370 D N 1.501 121.987 120.400 0.143 0.000 2.349 370 D HA 0.484 5.123 4.640 -0.001 0.000 0.232 370 D C 0.003 176.403 176.300 0.168 0.000 1.071 370 D CA -0.096 53.929 54.000 0.041 0.000 0.832 370 D CB 1.831 42.656 40.800 0.041 0.000 1.086 370 D HN 0.720 nan 8.370 nan 0.000 0.504 371 G N 1.517 110.383 108.800 0.109 0.000 3.140 371 G HA2 0.412 4.371 3.960 -0.001 0.000 0.271 371 G HA3 0.412 4.371 3.960 -0.001 0.000 0.271 371 G C -1.957 173.002 174.900 0.098 0.000 1.370 371 G CA -0.978 44.241 45.100 0.198 0.000 1.014 371 G HN 0.099 nan 8.290 nan 0.000 0.541 372 P HA 0.036 nan 4.420 nan 0.000 0.221 372 P C 0.285 177.610 177.300 0.042 0.000 1.145 372 P CA 1.030 64.170 63.100 0.068 0.000 0.795 372 P CB 0.308 32.054 31.700 0.076 0.000 0.775 373 D N -1.058 119.363 120.400 0.035 0.000 2.463 373 D HA 0.304 4.943 4.640 -0.001 0.000 0.224 373 D C 1.243 177.525 176.300 -0.030 0.000 1.174 373 D CA 0.420 54.423 54.000 0.006 0.000 0.829 373 D CB 0.334 41.141 40.800 0.012 0.000 0.993 373 D HN 0.086 nan 8.370 nan 0.000 0.497 374 G N 1.763 110.543 108.800 -0.033 0.000 2.615 374 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 374 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 374 G C -2.597 172.225 174.900 -0.131 0.000 1.339 374 G CA -1.198 43.865 45.100 -0.063 0.000 0.884 374 G HN 0.038 nan 8.290 nan 0.000 0.559 375 P HA 0.463 nan 4.420 nan 0.000 0.264 375 P C 0.003 177.080 177.300 -0.371 0.000 1.193 375 P CA 1.222 64.182 63.100 -0.233 0.000 0.763 375 P CB 0.938 32.544 31.700 -0.157 0.000 0.810 376 A N 2.610 125.021 122.820 -0.681 0.000 2.515 376 A HA 0.834 5.153 4.320 -0.001 0.000 0.296 376 A C -0.634 176.268 177.584 -1.136 0.000 1.094 376 A CA -0.347 51.112 52.037 -0.964 0.000 0.718 376 A CB 1.584 19.786 19.000 -1.330 0.000 1.307 376 A HN 0.515 nan 8.150 nan 0.000 0.408 377 S N -0.768 114.441 115.700 -0.818 0.000 2.570 377 S HA 0.779 5.248 4.470 -0.001 0.000 0.270 377 S C -1.504 173.013 174.600 -0.138 0.000 1.149 377 S CA -0.453 57.496 58.200 -0.419 0.000 0.837 377 S CB 1.268 64.342 63.200 -0.210 0.000 1.124 377 S HN 2.137 nan 8.310 nan 0.000 0.465 378 V N 0.890 120.821 119.914 0.027 0.000 2.888 378 V HA 0.666 4.785 4.120 -0.001 0.000 0.309 378 V C -1.266 174.813 176.094 -0.026 0.000 1.114 378 V CA -0.491 61.774 62.300 -0.058 0.000 0.940 378 V CB 1.794 33.442 31.823 -0.292 0.000 1.021 378 V HN 1.133 nan 8.190 nan 0.000 0.426 379 E N 5.738 125.929 120.200 -0.015 0.000 2.175 379 E HA 0.631 4.980 4.350 -0.001 0.000 0.278 379 E C -1.837 174.804 176.600 0.068 0.000 0.969 379 E CA -0.601 55.826 56.400 0.045 0.000 0.796 379 E CB 1.572 31.295 29.700 0.039 0.000 1.104 379 E HN 0.684 nan 8.360 nan 0.000 0.395 380 L N 3.793 125.095 121.223 0.132 0.000 2.410 380 L HA 0.438 4.777 4.340 -0.001 0.000 0.270 380 L C -0.091 176.854 176.870 0.126 0.000 0.983 380 L CA -0.728 54.201 54.840 0.148 0.000 0.822 380 L CB 2.051 44.248 42.059 0.230 0.000 1.285 380 L HN 0.605 nan 8.230 nan 0.000 0.409 381 E N 2.854 123.109 120.200 0.091 0.000 2.267 381 E HA 0.389 4.738 4.350 -0.001 0.000 0.258 381 E C -2.409 174.225 176.600 0.056 0.000 1.074 381 E CA -2.009 54.430 56.400 0.065 0.000 0.915 381 E CB 0.815 30.544 29.700 0.047 0.000 1.186 381 E HN 0.282 nan 8.360 nan 0.000 0.439 382 P HA -0.090 nan 4.420 nan 0.000 0.263 382 P C -0.673 176.641 177.300 0.023 0.000 1.175 382 P CA 0.897 64.012 63.100 0.024 0.000 0.761 382 P CB 0.280 31.987 31.700 0.012 0.000 0.794 383 D N -0.336 120.079 120.400 0.024 0.000 2.439 383 D HA -0.123 4.516 4.640 -0.001 0.000 0.172 383 D C 0.876 177.213 176.300 0.060 0.000 1.026 383 D CA 2.005 56.017 54.000 0.020 0.000 1.043 383 D CB -1.818 38.975 40.800 -0.013 0.000 1.098 383 D HN 0.590 nan 8.370 nan 0.000 0.467 384 G N 0.233 109.083 108.800 0.084 0.000 2.491 384 G HA2 0.451 4.410 3.960 -0.001 0.000 0.238 384 G HA3 0.451 4.410 3.960 -0.001 0.000 0.238 384 G C 0.288 175.287 174.900 0.165 0.000 1.277 384 G CA 0.857 46.032 45.100 0.127 0.000 0.851 384 G HN 0.602 nan 8.290 nan 0.000 0.573 385 S N -0.381 115.442 115.700 0.205 0.000 2.638 385 S HA 0.889 5.359 4.470 -0.001 0.000 0.274 385 S C -0.515 174.264 174.600 0.298 0.000 1.157 385 S CA -0.193 58.161 58.200 0.256 0.000 0.826 385 S CB 1.983 65.311 63.200 0.214 0.000 1.139 385 S HN 2.019 nan 8.310 nan 0.000 0.474 386 A N 0.051 123.083 122.820 0.353 0.000 2.594 386 A HA 0.823 5.142 4.320 -0.001 0.000 0.291 386 A C -2.124 175.649 177.584 0.315 0.000 1.105 386 A CA -0.780 51.436 52.037 0.297 0.000 0.694 386 A CB 1.073 20.202 19.000 0.214 0.000 1.291 386 A HN 1.366 nan 8.150 nan 0.000 0.410 387 W N 1.168 122.440 121.300 -0.048 0.000 2.883 387 W HA 0.629 5.288 4.660 -0.001 0.000 0.335 387 W C -0.528 175.825 176.519 -0.276 0.000 1.083 387 W CA -0.002 57.217 57.345 -0.210 0.000 1.233 387 W CB 2.044 31.356 29.460 -0.246 0.000 1.412 387 W HN 0.986 nan 8.180 nan 0.000 0.490 388 T N 2.586 116.432 114.554 -1.180 0.000 2.841 388 T HA 0.703 5.052 4.350 -0.001 0.000 0.283 388 T C 0.212 173.822 174.700 -1.817 0.000 1.000 388 T CA -0.519 60.808 62.100 -1.289 0.000 0.977 388 T CB 1.366 69.700 68.868 -0.890 0.000 0.979 388 T HN 0.810 nan 8.240 nan 0.000 0.446 389 G N 2.516 110.377 108.800 -1.564 0.000 2.634 389 G HA2 0.534 4.493 3.960 -0.001 0.000 0.255 389 G HA3 0.534 4.493 3.960 -0.001 0.000 0.255 389 G C -2.693 171.958 174.900 -0.415 0.000 1.205 389 G CA -1.558 43.002 45.100 -0.900 0.000 0.884 389 G HN 0.622 nan 8.290 nan 0.000 0.549 390 P HA 0.140 nan 4.420 nan 0.000 0.265 390 P C -0.236 177.103 177.300 0.064 0.000 1.193 390 P CA 0.212 63.251 63.100 -0.101 0.000 0.765 390 P CB 0.032 31.772 31.700 0.067 0.000 0.823 391 F N -0.399 119.551 119.950 0.001 0.000 3.034 391 F HA -0.195 4.332 4.527 -0.001 0.000 0.286 391 F C 0.255 176.074 175.800 0.032 0.000 0.804 391 F CA 0.318 58.343 58.000 0.040 0.000 1.161 391 F CB -2.195 36.835 39.000 0.049 0.000 1.317 391 F HN 0.042 nan 8.300 nan 0.000 0.453 392 V N 1.260 121.233 119.914 0.098 0.000 2.389 392 V HA 0.180 4.299 4.120 -0.001 0.000 0.264 392 V C 0.982 177.204 176.094 0.213 0.000 1.049 392 V CA -0.383 61.968 62.300 0.085 0.000 0.932 392 V CB 1.257 33.019 31.823 -0.101 0.000 1.011 392 V HN 0.214 nan 8.190 nan 0.000 0.475 393 R N 5.727 126.352 120.500 0.208 0.000 2.442 393 R HA 0.337 4.676 4.340 -0.001 0.000 0.291 393 R C -0.131 176.312 176.300 0.239 0.000 1.069 393 R CA -0.067 56.147 56.100 0.190 0.000 1.022 393 R CB 0.308 30.680 30.300 0.119 0.000 0.976 393 R HN 0.997 nan 8.270 nan 0.000 0.443 394 H N 2.247 121.331 119.070 0.023 0.000 2.948 394 H HA 0.527 5.082 4.556 -0.001 0.000 0.315 394 H C -1.495 173.786 175.328 -0.079 0.000 1.360 394 H CA -1.264 54.763 56.048 -0.035 0.000 1.125 394 H CB 1.253 30.951 29.762 -0.108 0.000 1.844 394 H HN 0.786 nan 8.280 nan 0.000 0.529 395 R N -0.190 120.191 120.500 -0.200 0.000 2.690 395 R HA 0.403 4.742 4.340 -0.001 0.000 0.269 395 R C -2.283 173.786 176.300 -0.385 0.000 1.037 395 R CA -0.901 55.068 56.100 -0.217 0.000 0.877 395 R CB 1.255 31.426 30.300 -0.216 0.000 1.255 395 R HN 0.476 nan 8.270 nan 0.000 0.467 396 W N 0.880 122.118 121.300 -0.104 0.000 2.573 396 W HA 0.502 5.161 4.660 -0.001 0.000 0.326 396 W C -0.117 176.280 176.519 -0.204 0.000 1.049 396 W CA -0.312 56.972 57.345 -0.102 0.000 1.220 396 W CB 1.739 31.216 29.460 0.028 0.000 1.373 396 W HN 0.533 nan 8.180 nan 0.000 0.507 397 H N 0.605 119.841 119.070 0.276 0.000 2.731 397 H HA 0.788 5.343 4.556 -0.001 0.000 0.368 397 H C 0.548 175.967 175.328 0.153 0.000 1.168 397 H CA -0.217 55.922 56.048 0.150 0.000 1.181 397 H CB 2.126 31.925 29.762 0.061 0.000 1.743 397 H HN 0.692 nan 8.280 nan 0.000 0.547 398 G N 0.136 109.073 108.800 0.228 0.000 2.362 398 G HA2 0.115 4.074 3.960 -0.001 0.000 0.517 398 G HA3 0.115 4.074 3.960 -0.001 0.000 0.517 398 G C -0.942 174.007 174.900 0.082 0.000 1.256 398 G CA -0.477 44.702 45.100 0.132 0.000 1.027 398 G HN 0.973 nan 8.290 nan 0.000 0.491 399 T N -3.244 111.339 114.554 0.049 0.000 3.050 399 T HA 0.772 5.122 4.350 -0.001 0.000 0.310 399 T C 0.111 174.813 174.700 0.004 0.000 0.978 399 T CA 0.345 62.452 62.100 0.011 0.000 1.013 399 T CB 1.402 70.267 68.868 -0.005 0.000 1.000 399 T HN 2.572 nan 8.240 nan 0.000 0.447 400 G N 2.012 110.803 108.800 -0.015 0.000 4.024 400 G HA2 0.433 4.392 3.960 -0.001 0.000 0.237 400 G HA3 0.433 4.392 3.960 -0.001 0.000 0.237 400 G C -0.658 174.197 174.900 -0.075 0.000 3.869 400 G CA -0.642 44.435 45.100 -0.037 0.000 0.560 400 G HN 0.903 nan 8.290 nan 0.000 0.230 401 T N 0.070 114.585 114.554 -0.065 0.000 2.928 401 T HA 0.696 5.045 4.350 -0.001 0.000 0.296 401 T C -1.086 173.543 174.700 -0.120 0.000 1.000 401 T CA -0.684 61.387 62.100 -0.049 0.000 0.989 401 T CB 2.609 71.525 68.868 0.080 0.000 1.005 401 T HN 0.813 nan 8.240 nan 0.000 0.442 402 V N 4.392 124.197 119.914 -0.182 0.000 2.841 402 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 402 V C -1.433 174.572 176.094 -0.148 0.000 1.090 402 V CA -1.080 61.060 62.300 -0.266 0.000 0.930 402 V CB 1.810 33.195 31.823 -0.730 0.000 1.014 402 V HN 0.820 nan 8.190 nan 0.000 0.425 403 L N 5.385 126.527 121.223 -0.134 0.000 2.292 403 L HA 0.578 4.918 4.340 -0.001 0.000 0.284 403 L C -0.074 176.538 176.870 -0.431 0.000 1.065 403 L CA -0.354 54.288 54.840 -0.330 0.000 0.806 403 L CB 1.227 43.085 42.059 -0.334 0.000 1.175 403 L HN 0.587 nan 8.230 nan 0.000 0.431 404 K N 3.622 123.620 120.400 -0.669 0.000 2.339 404 K HA 0.519 4.838 4.320 -0.001 0.000 0.264 404 K C -1.453 174.571 176.600 -0.961 0.000 0.986 404 K CA -0.400 55.453 56.287 -0.723 0.000 0.866 404 K CB 0.802 33.030 32.500 -0.454 0.000 1.103 404 K HN 0.236 nan 8.250 nan 0.000 0.441 405 F N 1.271 120.811 119.950 -0.682 0.000 2.492 405 F HA 0.606 5.132 4.527 -0.001 0.000 0.327 405 F C 0.775 176.194 175.800 -0.634 0.000 1.079 405 F CA -0.624 56.861 58.000 -0.858 0.000 0.967 405 F CB 2.431 40.454 39.000 -1.630 0.000 1.169 405 F HN 0.582 nan 8.300 nan 0.000 0.472 406 G N 0.427 109.108 108.800 -0.197 0.000 2.662 406 G HA2 0.625 4.584 3.960 -0.001 0.000 0.302 406 G HA3 0.625 4.584 3.960 -0.001 0.000 0.302 406 G C -1.445 173.613 174.900 0.264 0.000 1.389 406 G CA -0.622 44.481 45.100 0.006 0.000 0.998 406 G HN 0.845 nan 8.290 nan 0.000 0.502 407 S N -0.309 115.554 115.700 0.271 0.000 2.752 407 S HA 0.956 5.426 4.470 -0.001 0.000 0.284 407 S C -0.178 174.494 174.600 0.120 0.000 1.189 407 S CA -0.223 58.096 58.200 0.198 0.000 0.835 407 S CB 1.596 64.897 63.200 0.168 0.000 1.192 407 S HN 2.602 nan 8.310 nan 0.000 0.506 408 G N -0.812 108.034 108.800 0.078 0.000 2.764 408 G HA2 0.544 4.503 3.960 -0.001 0.000 0.678 408 G HA3 0.544 4.503 3.960 -0.001 0.000 0.678 408 G C 0.280 175.176 174.900 -0.007 0.000 1.341 408 G CA -0.195 44.939 45.100 0.056 0.000 0.836 408 G HN 1.685 nan 8.290 nan 0.000 0.632 409 A N 1.080 123.823 122.820 -0.128 0.000 2.119 409 A HA 0.423 4.742 4.320 -0.001 0.000 0.216 409 A C 0.883 178.150 177.584 -0.529 0.000 1.152 409 A CA 1.627 53.451 52.037 -0.355 0.000 0.708 409 A CB -0.115 18.555 19.000 -0.549 0.000 0.805 409 A HN 1.004 nan 8.150 nan 0.000 0.460 410 H N -0.778 118.328 119.070 0.059 0.000 3.013 410 H HA 0.504 5.060 4.556 -0.001 0.000 0.326 410 H C -1.087 174.284 175.328 0.072 0.000 0.973 410 H CA -0.749 55.321 56.048 0.036 0.000 1.369 410 H CB 1.155 30.930 29.762 0.021 0.000 1.598 410 H HN 0.138 nan 8.280 nan 0.000 0.518 411 L N 2.851 124.198 121.223 0.206 0.000 2.281 411 L HA 0.511 4.850 4.340 -0.001 0.000 0.285 411 L C 0.971 177.941 176.870 0.167 0.000 1.074 411 L CA -0.590 54.294 54.840 0.072 0.000 0.817 411 L CB 0.844 42.760 42.059 -0.239 0.000 1.168 411 L HN 0.680 nan 8.230 nan 0.000 0.434 412 G N 1.262 110.104 108.800 0.070 0.000 2.531 412 G HA2 0.214 4.174 3.960 -0.001 0.000 0.313 412 G HA3 0.214 4.174 3.960 -0.001 0.000 0.313 412 G C 0.336 175.415 174.900 0.298 0.000 1.238 412 G CA -0.460 44.763 45.100 0.205 0.000 0.994 412 G HN 0.776 nan 8.290 nan 0.000 0.493 413 Y N -1.574 118.866 120.300 0.233 0.000 2.352 413 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 413 Y C 2.529 178.546 175.900 0.195 0.000 1.136 413 Y CA 1.586 59.853 58.100 0.279 0.000 1.227 413 Y CB -0.112 38.453 38.460 0.176 0.000 0.991 413 Y HN 0.467 nan 8.280 nan 0.000 0.545 414 Q N 0.684 120.203 119.800 -0.469 0.000 2.119 414 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 414 Q C 1.576 177.491 176.000 -0.141 0.000 0.972 414 Q CA 1.560 57.117 55.803 -0.409 0.000 0.847 414 Q CB -0.119 28.391 28.738 -0.380 0.000 0.903 414 Q HN 0.506 nan 8.270 nan 0.000 0.433 415 D N -0.197 120.144 120.400 -0.098 0.000 2.123 415 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 415 D C 1.346 177.564 176.300 -0.137 0.000 0.992 415 D CA 0.928 54.854 54.000 -0.123 0.000 0.833 415 D CB -0.264 40.429 40.800 -0.178 0.000 0.954 415 D HN 0.335 nan 8.370 nan 0.000 0.455 416 W N 0.628 121.924 121.300 -0.007 0.000 2.338 416 W HA -0.131 4.528 4.660 -0.001 0.000 0.304 416 W C 2.270 178.779 176.519 -0.016 0.000 1.212 416 W CA -0.035 57.303 57.345 -0.011 0.000 1.264 416 W CB -0.530 28.922 29.460 -0.013 0.000 1.142 416 W HN 0.007 nan 8.180 nan 0.000 0.512 417 L N 0.966 122.295 121.223 0.176 0.000 1.990 417 L HA -0.262 4.077 4.340 -0.001 0.000 0.213 417 L C 2.364 179.269 176.870 0.058 0.000 1.072 417 L CA 2.494 57.383 54.840 0.081 0.000 0.755 417 L CB -1.070 40.989 42.059 -0.001 0.000 0.889 417 L HN -0.034 nan 8.230 nan 0.000 0.432 418 E N -0.522 119.693 120.200 0.024 0.000 2.077 418 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 418 E C 2.132 178.748 176.600 0.027 0.000 0.989 418 E CA 1.600 58.008 56.400 0.014 0.000 0.800 418 E CB -0.438 29.255 29.700 -0.012 0.000 0.746 418 E HN 0.566 nan 8.360 nan 0.000 0.452 419 L N 0.408 121.647 121.223 0.027 0.000 2.083 419 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 419 L C 2.537 179.465 176.870 0.097 0.000 1.083 419 L CA 1.718 56.579 54.840 0.035 0.000 0.752 419 L CB -0.805 41.245 42.059 -0.014 0.000 0.899 419 L HN 0.354 nan 8.230 nan 0.000 0.433 420 T N -4.343 110.293 114.554 0.136 0.000 2.962 420 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 420 T C 1.482 176.237 174.700 0.093 0.000 1.088 420 T CA 0.838 63.011 62.100 0.122 0.000 1.127 420 T CB -0.280 68.662 68.868 0.123 0.000 0.883 420 T HN 0.192 nan 8.240 nan 0.000 0.493 421 N N 1.324 120.070 118.700 0.077 0.000 2.322 421 N HA 0.113 4.852 4.740 -0.001 0.000 0.194 421 N C -0.368 175.188 175.510 0.077 0.000 1.126 421 N CA 0.243 53.334 53.050 0.069 0.000 0.845 421 N CB 0.389 38.906 38.487 0.049 0.000 0.976 421 N HN 0.465 nan 8.380 nan 0.000 0.475 422 T N 0.591 115.193 114.554 0.080 0.000 2.794 422 T HA 0.245 4.594 4.350 -0.001 0.000 0.280 422 T C -0.375 174.405 174.700 0.132 0.000 0.987 422 T CA -0.581 61.573 62.100 0.090 0.000 0.993 422 T CB 1.244 70.137 68.868 0.043 0.000 0.939 422 T HN -0.031 nan 8.240 nan 0.000 0.449 423 F N 3.608 123.565 119.950 0.011 0.000 2.506 423 F HA 0.193 4.719 4.527 -0.001 0.000 0.371 423 F C 1.021 176.825 175.800 0.007 0.000 1.078 423 F CA -0.797 57.209 58.000 0.011 0.000 1.195 423 F CB -0.244 38.761 39.000 0.008 0.000 1.099 423 F HN 0.788 nan 8.300 nan 0.000 0.548 424 E N 5.648 125.479 120.200 -0.615 0.000 2.246 424 E HA -0.213 4.136 4.350 -0.001 0.000 0.173 424 E C -1.970 174.501 176.600 -0.216 0.000 1.532 424 E CA 0.268 56.364 56.400 -0.506 0.000 0.672 424 E CB -0.812 28.441 29.700 -0.744 0.000 1.078 424 E HN 0.511 nan 8.360 nan 0.000 0.338 425 P HA -0.238 nan 4.420 nan 0.000 0.218 425 P C 1.311 178.553 177.300 -0.097 0.000 1.149 425 P CA 1.797 64.847 63.100 -0.082 0.000 0.817 425 P CB 0.170 31.835 31.700 -0.058 0.000 0.785 426 A N 0.656 123.412 122.820 -0.107 0.000 1.898 426 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 426 A C 2.495 180.021 177.584 -0.096 0.000 1.181 426 A CA 2.053 54.027 52.037 -0.105 0.000 0.620 426 A CB -1.496 17.445 19.000 -0.099 0.000 0.819 426 A HN 0.226 nan 8.150 nan 0.000 0.442 427 A N -1.023 121.736 122.820 -0.101 0.000 1.933 427 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 427 A C 2.287 179.840 177.584 -0.051 0.000 1.175 427 A CA 2.236 54.228 52.037 -0.076 0.000 0.628 427 A CB -1.172 17.776 19.000 -0.086 0.000 0.814 427 A HN 0.424 nan 8.150 nan 0.000 0.444 428 T N 0.185 114.708 114.554 -0.051 0.000 2.708 428 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 428 T C 1.759 176.430 174.700 -0.048 0.000 1.037 428 T CA 1.574 63.658 62.100 -0.027 0.000 1.146 428 T CB -0.327 68.530 68.868 -0.018 0.000 0.865 428 T HN 0.233 nan 8.240 nan 0.000 0.435 429 L N 0.692 121.865 121.223 -0.083 0.000 2.046 429 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 429 L C 2.602 179.407 176.870 -0.108 0.000 1.077 429 L CA 1.558 56.327 54.840 -0.118 0.000 0.747 429 L CB -0.545 41.431 42.059 -0.139 0.000 0.896 429 L HN 0.112 nan 8.230 nan 0.000 0.432 430 R N -1.012 119.439 120.500 -0.081 0.000 2.073 430 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 430 R C 2.519 178.794 176.300 -0.041 0.000 1.134 430 R CA 1.100 57.162 56.100 -0.063 0.000 0.952 430 R CB -0.130 30.139 30.300 -0.053 0.000 0.850 430 R HN 0.163 nan 8.270 nan 0.000 0.433 431 R N -0.280 120.207 120.500 -0.022 0.000 2.091 431 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 431 R C 2.120 178.440 176.300 0.033 0.000 1.136 431 R CA 1.700 57.807 56.100 0.012 0.000 0.959 431 R CB -0.715 29.601 30.300 0.027 0.000 0.856 431 R HN 0.414 nan 8.270 nan 0.000 0.437 432 G N 0.066 108.866 108.800 0.000 0.000 2.432 432 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 432 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 432 G C 1.618 176.454 174.900 -0.107 0.000 1.135 432 G CA 0.597 45.675 45.100 -0.036 0.000 0.767 432 G HN 0.308 nan 8.290 nan 0.000 0.550 433 R N -0.016 120.422 120.500 -0.103 0.000 2.210 433 R HA 0.321 4.661 4.340 -0.001 0.000 0.203 433 R C 1.497 177.787 176.300 -0.016 0.000 1.010 433 R CA 0.900 56.949 56.100 -0.085 0.000 1.008 433 R CB 0.082 30.323 30.300 -0.097 0.000 0.923 433 R HN 0.411 nan 8.270 nan 0.000 0.469 434 R N 0.000 120.502 120.500 0.004 0.000 2.786 434 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 434 R CA 0.000 56.112 56.100 0.020 0.000 0.921 434 R CB 0.000 30.304 30.300 0.007 0.000 0.687 434 R HN 0.000 nan 8.270 nan 0.000 0.535