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 1wbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLAIIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGAENRGA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 E N -0.456 119.778 120.200 0.057 0.000 4.230 2 E HA 0.423 4.773 4.350 -0.000 0.000 0.218 2 E C 0.072 176.707 176.600 0.058 0.000 1.140 2 E CA -0.345 56.106 56.400 0.085 0.000 1.405 2 E CB 0.743 30.492 29.700 0.083 0.000 1.193 2 E HN 0.545 nan 8.360 nan 0.000 0.423 3 R N -0.077 120.430 120.500 0.012 0.000 2.092 3 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 3 R C 0.903 177.114 176.300 -0.150 0.000 1.119 3 R CA 1.423 57.463 56.100 -0.100 0.000 0.970 3 R CB -0.255 29.926 30.300 -0.198 0.000 0.864 3 R HN 0.299 nan 8.270 nan 0.000 0.440 4 Y N 1.331 121.626 120.300 -0.008 0.000 2.200 4 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 4 Y C 2.298 178.205 175.900 0.011 0.000 1.137 4 Y CA 1.304 59.363 58.100 -0.069 0.000 1.163 4 Y CB -0.120 38.426 38.460 0.142 0.000 0.988 4 Y HN 0.002 nan 8.280 nan 0.000 0.518 5 E N -0.072 120.296 120.200 0.279 0.000 2.077 5 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 5 E C 1.806 178.498 176.600 0.153 0.000 0.989 5 E CA 1.295 57.847 56.400 0.253 0.000 0.800 5 E CB -0.356 29.455 29.700 0.184 0.000 0.746 5 E HN 0.379 nan 8.360 nan 0.000 0.452 6 N N 0.125 118.865 118.700 0.067 0.000 2.142 6 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 6 N C 1.728 177.231 175.510 -0.011 0.000 1.023 6 N CA 0.582 53.646 53.050 0.024 0.000 0.852 6 N CB -0.429 38.054 38.487 -0.006 0.000 0.998 6 N HN 0.113 nan 8.380 nan 0.000 0.424 7 L N 0.230 121.391 121.223 -0.104 0.000 1.989 7 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 7 L C 1.770 178.577 176.870 -0.106 0.000 1.071 7 L CA 1.625 56.353 54.840 -0.188 0.000 0.749 7 L CB -0.797 41.009 42.059 -0.421 0.000 0.890 7 L HN -0.039 nan 8.230 nan 0.000 0.431 8 F N -0.027 119.969 119.950 0.077 0.000 2.216 8 F HA -0.083 4.444 4.527 0.000 0.000 0.300 8 F C 2.501 178.332 175.800 0.051 0.000 1.085 8 F CA 0.917 58.960 58.000 0.071 0.000 1.326 8 F CB -1.456 37.602 39.000 0.096 0.000 1.027 8 F HN 0.216 nan 8.300 nan 0.000 0.497 9 A N -0.164 122.784 122.820 0.212 0.000 1.877 9 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 9 A C 2.154 179.792 177.584 0.090 0.000 1.186 9 A CA 1.828 53.942 52.037 0.129 0.000 0.620 9 A CB -0.864 18.194 19.000 0.095 0.000 0.822 9 A HN 0.436 nan 8.150 nan 0.000 0.443 10 Q N -0.376 119.462 119.800 0.063 0.000 2.050 10 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 10 Q C 2.090 178.119 176.000 0.049 0.000 0.980 10 Q CA 1.545 57.371 55.803 0.038 0.000 0.840 10 Q CB -0.352 28.391 28.738 0.009 0.000 0.898 10 Q HN 0.667 nan 8.270 nan 0.000 0.424 11 L N 0.545 121.811 121.223 0.071 0.000 2.093 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 11 L C 2.218 179.141 176.870 0.087 0.000 1.085 11 L CA 0.979 55.868 54.840 0.083 0.000 0.755 11 L CB -0.409 41.730 42.059 0.133 0.000 0.904 11 L HN 0.305 nan 8.230 nan 0.000 0.435 12 N N 0.249 119.013 118.700 0.106 0.000 2.166 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 12 N C 1.433 176.977 175.510 0.056 0.000 1.019 12 N CA 1.468 54.566 53.050 0.080 0.000 0.856 12 N CB -0.051 38.487 38.487 0.085 0.000 0.993 12 N HN 0.203 nan 8.380 nan 0.000 0.426 13 D N -0.299 120.133 120.400 0.052 0.000 2.263 13 D HA -0.085 4.554 4.640 -0.000 0.000 0.208 13 D C 0.991 177.309 176.300 0.030 0.000 0.971 13 D CA 0.794 54.816 54.000 0.037 0.000 0.867 13 D CB -0.029 40.791 40.800 0.033 0.000 0.929 13 D HN 0.454 nan 8.370 nan 0.000 0.492 14 R N 0.110 120.630 120.500 0.033 0.000 2.427 14 R HA 0.261 4.601 4.340 -0.000 0.000 0.262 14 R C -0.044 176.272 176.300 0.027 0.000 0.943 14 R CA -0.352 55.763 56.100 0.026 0.000 1.081 14 R CB 0.557 30.871 30.300 0.023 0.000 1.166 14 R HN -0.032 nan 8.270 nan 0.000 0.534 15 R N 1.594 122.113 120.500 0.033 0.000 3.251 15 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 15 R C -0.875 175.445 176.300 0.033 0.000 0.949 15 R CA 0.824 56.943 56.100 0.032 0.000 0.645 15 R CB -1.486 28.828 30.300 0.023 0.000 1.065 15 R HN 0.402 nan 8.270 nan 0.000 0.452 16 E N -0.992 119.235 120.200 0.046 0.000 2.256 16 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 16 E C 0.403 177.046 176.600 0.072 0.000 0.892 16 E CA -0.496 55.933 56.400 0.048 0.000 0.775 16 E CB 1.815 31.542 29.700 0.045 0.000 1.207 16 E HN 0.309 nan 8.360 nan 0.000 0.420 17 G N 0.416 109.258 108.800 0.070 0.000 2.504 17 G HA2 0.530 4.490 3.960 -0.000 0.000 0.288 17 G HA3 0.530 4.490 3.960 -0.000 0.000 0.288 17 G C -0.711 174.261 174.900 0.120 0.000 1.182 17 G CA -0.395 44.763 45.100 0.098 0.000 0.894 17 G HN 0.507 nan 8.290 nan 0.000 0.521 18 A N -0.095 122.821 122.820 0.159 0.000 2.327 18 A HA 0.608 4.928 4.320 -0.000 0.000 0.283 18 A C -1.064 176.606 177.584 0.142 0.000 1.127 18 A CA -0.423 51.689 52.037 0.125 0.000 0.810 18 A CB 0.590 19.677 19.000 0.145 0.000 1.066 18 A HN 0.794 nan 8.150 nan 0.000 0.492 19 F N 3.102 123.036 119.950 -0.026 0.000 2.426 19 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 19 F C -0.869 174.906 175.800 -0.043 0.000 1.124 19 F CA -0.997 56.979 58.000 -0.039 0.000 1.008 19 F CB 1.733 40.698 39.000 -0.058 0.000 1.139 19 F HN 0.242 nan 8.300 nan 0.000 0.452 20 V N 8.528 127.859 119.914 -0.971 0.000 2.357 20 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 20 V C -2.284 173.348 176.094 -0.769 0.000 1.015 20 V CA -1.590 60.292 62.300 -0.696 0.000 0.827 20 V CB 1.326 32.927 31.823 -0.369 0.000 1.018 20 V HN 0.617 nan 8.190 nan 0.000 0.432 21 P HA 0.306 nan 4.420 nan 0.000 0.278 21 P C -0.980 176.290 177.300 -0.049 0.000 1.238 21 P CA -0.317 62.610 63.100 -0.289 0.000 0.794 21 P CB 1.160 32.787 31.700 -0.122 0.000 0.955 22 F N 3.789 123.702 119.950 -0.062 0.000 2.443 22 F HA 0.528 5.055 4.527 -0.000 0.000 0.335 22 F C -0.773 175.025 175.800 -0.004 0.000 1.104 22 F CA -0.535 57.454 58.000 -0.018 0.000 1.013 22 F CB 1.307 40.322 39.000 0.024 0.000 1.136 22 F HN 0.267 nan 8.300 nan 0.000 0.470 23 V N 1.314 120.653 119.914 -0.958 0.000 3.130 23 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 23 V C -0.607 174.804 176.094 -1.138 0.000 1.158 23 V CA -0.829 61.012 62.300 -0.765 0.000 1.029 23 V CB 1.338 32.969 31.823 -0.320 0.000 1.057 23 V HN 0.757 nan 8.190 nan 0.000 0.436 24 T N 3.733 117.976 114.554 -0.519 0.000 2.749 24 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 24 T C 0.102 174.666 174.700 -0.227 0.000 0.936 24 T CA -0.105 61.824 62.100 -0.285 0.000 1.060 24 T CB 0.433 69.276 68.868 -0.041 0.000 0.904 24 T HN 0.609 nan 8.240 nan 0.000 0.500 25 L N 2.921 124.017 121.223 -0.211 0.000 2.525 25 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 25 L C 1.604 178.391 176.870 -0.138 0.000 1.218 25 L CA 0.576 55.315 54.840 -0.168 0.000 0.878 25 L CB 0.058 42.021 42.059 -0.160 0.000 1.127 25 L HN 1.043 nan 8.230 nan 0.000 0.492 26 G N 1.781 110.513 108.800 -0.113 0.000 2.179 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 26 G C -0.028 174.820 174.900 -0.087 0.000 0.977 26 G CA 0.208 45.252 45.100 -0.093 0.000 0.641 26 G HN 0.717 nan 8.290 nan 0.000 0.533 27 D N 0.609 120.955 120.400 -0.090 0.000 2.280 27 D HA 0.530 5.170 4.640 -0.000 0.000 0.243 27 D C -0.689 175.581 176.300 -0.051 0.000 1.129 27 D CA -2.047 51.913 54.000 -0.066 0.000 0.848 27 D CB 1.504 42.267 40.800 -0.061 0.000 1.107 27 D HN 0.123 nan 8.370 nan 0.000 0.471 28 P HA 0.276 nan 4.420 nan 0.000 0.267 28 P C 0.059 177.345 177.300 -0.025 0.000 1.289 28 P CA -0.117 62.966 63.100 -0.027 0.000 0.866 28 P CB 0.838 32.528 31.700 -0.016 0.000 1.309 29 G N -0.563 108.220 108.800 -0.029 0.000 2.576 29 G HA2 0.335 4.295 3.960 -0.000 0.000 0.290 29 G HA3 0.335 4.295 3.960 -0.000 0.000 0.290 29 G C 0.321 175.203 174.900 -0.029 0.000 1.442 29 G CA -0.538 44.547 45.100 -0.024 0.000 0.792 29 G HN -0.245 nan 8.290 nan 0.000 0.491 30 I N 0.282 120.837 120.570 -0.024 0.000 2.127 30 I HA -0.153 4.017 4.170 -0.000 0.000 0.241 30 I C 2.530 178.633 176.117 -0.023 0.000 1.075 30 I CA 2.172 63.456 61.300 -0.026 0.000 1.334 30 I CB -0.679 37.310 38.000 -0.017 0.000 1.040 30 I HN 0.907 nan 8.210 nan 0.000 0.405 31 E N 0.757 120.948 120.200 -0.015 0.000 2.077 31 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 31 E C 2.203 178.796 176.600 -0.013 0.000 0.989 31 E CA 1.528 57.921 56.400 -0.011 0.000 0.800 31 E CB -0.050 29.645 29.700 -0.007 0.000 0.746 31 E HN 0.362 nan 8.360 nan 0.000 0.452 32 Q N 0.526 120.317 119.800 -0.015 0.000 2.119 32 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 32 Q C 2.122 178.109 176.000 -0.023 0.000 0.972 32 Q CA 1.881 57.675 55.803 -0.015 0.000 0.847 32 Q CB -0.459 28.270 28.738 -0.014 0.000 0.903 32 Q HN 0.231 nan 8.270 nan 0.000 0.433 33 S N -0.827 114.853 115.700 -0.033 0.000 2.368 33 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 33 S C 1.787 176.362 174.600 -0.042 0.000 1.030 33 S CA 1.154 59.325 58.200 -0.049 0.000 0.999 33 S CB -0.315 62.846 63.200 -0.066 0.000 0.844 33 S HN 0.506 nan 8.310 nan 0.000 0.459 34 L N 0.856 122.061 121.223 -0.030 0.000 2.042 34 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 34 L C 2.684 179.554 176.870 -0.001 0.000 1.076 34 L CA 1.534 56.365 54.840 -0.015 0.000 0.749 34 L CB -0.463 41.592 42.059 -0.008 0.000 0.893 34 L HN 0.297 nan 8.230 nan 0.000 0.432 35 K N 0.081 120.479 120.400 -0.003 0.000 2.057 35 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 35 K C 2.096 178.697 176.600 0.002 0.000 1.050 35 K CA 1.154 57.444 56.287 0.005 0.000 0.935 35 K CB -0.156 32.344 32.500 0.002 0.000 0.715 35 K HN 0.222 nan 8.250 nan 0.000 0.439 36 I N 1.164 121.728 120.570 -0.010 0.000 2.163 36 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 36 I C 2.275 178.380 176.117 -0.020 0.000 1.085 36 I CA 1.449 62.741 61.300 -0.013 0.000 1.347 36 I CB -0.254 37.730 38.000 -0.028 0.000 1.044 36 I HN 0.126 nan 8.210 nan 0.000 0.408 37 I N 0.437 120.986 120.570 -0.035 0.000 2.226 37 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 37 I C 2.035 178.121 176.117 -0.053 0.000 1.100 37 I CA 1.361 62.626 61.300 -0.058 0.000 1.374 37 I CB -0.429 37.529 38.000 -0.070 0.000 1.057 37 I HN 0.233 nan 8.210 nan 0.000 0.413 38 D N 0.250 120.653 120.400 0.006 0.000 2.144 38 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 38 D C 2.213 178.522 176.300 0.015 0.000 0.984 38 D CA 1.444 55.474 54.000 0.050 0.000 0.834 38 D CB -0.322 40.544 40.800 0.109 0.000 0.955 38 D HN 0.251 nan 8.370 nan 0.000 0.465 39 T N 0.965 115.526 114.554 0.012 0.000 2.788 39 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 39 T C 2.177 176.886 174.700 0.014 0.000 1.044 39 T CA 0.488 62.598 62.100 0.017 0.000 1.139 39 T CB -0.170 68.712 68.868 0.022 0.000 0.867 39 T HN 0.137 nan 8.240 nan 0.000 0.454 40 L N 0.194 121.417 121.223 0.001 0.000 2.046 40 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 40 L C 2.412 179.272 176.870 -0.017 0.000 1.077 40 L CA 1.263 56.112 54.840 0.015 0.000 0.747 40 L CB -0.581 41.471 42.059 -0.010 0.000 0.896 40 L HN 0.281 nan 8.230 nan 0.000 0.432 41 I N -0.184 120.334 120.570 -0.086 0.000 2.233 41 I HA -0.268 3.901 4.170 -0.000 0.000 0.243 41 I C 2.154 178.238 176.117 -0.055 0.000 1.093 41 I CA 1.370 62.589 61.300 -0.135 0.000 1.380 41 I CB -0.289 37.505 38.000 -0.343 0.000 1.067 41 I HN 0.232 nan 8.210 nan 0.000 0.413 42 D N 1.065 121.454 120.400 -0.019 0.000 2.182 42 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 42 D C 1.965 178.272 176.300 0.011 0.000 0.986 42 D CA 1.255 55.261 54.000 0.011 0.000 0.847 42 D CB 0.130 40.946 40.800 0.027 0.000 0.942 42 D HN 0.310 nan 8.370 nan 0.000 0.467 43 A N -1.333 121.497 122.820 0.017 0.000 2.238 43 A HA 0.480 4.800 4.320 -0.000 0.000 0.208 43 A C 1.708 179.306 177.584 0.024 0.000 1.177 43 A CA 0.949 53.000 52.037 0.022 0.000 0.804 43 A CB -0.088 18.935 19.000 0.038 0.000 0.823 43 A HN 0.393 nan 8.150 nan 0.000 0.482 44 G N -2.335 106.481 108.800 0.026 0.000 2.227 44 G HA2 0.218 4.178 3.960 -0.000 0.000 0.168 44 G HA3 0.218 4.178 3.960 -0.000 0.000 0.168 44 G C 0.368 175.312 174.900 0.073 0.000 1.006 44 G CA -0.078 45.043 45.100 0.035 0.000 0.684 44 G HN 1.429 nan 8.290 nan 0.000 0.489 45 A N 0.594 123.456 122.820 0.070 0.000 2.567 45 A HA 0.440 4.760 4.320 -0.000 0.000 0.240 45 A C 1.193 178.746 177.584 -0.052 0.000 1.053 45 A CA 1.147 53.197 52.037 0.021 0.000 0.755 45 A CB 0.226 19.186 19.000 -0.067 0.000 0.978 45 A HN 0.244 nan 8.150 nan 0.000 0.507 46 D N 0.883 121.241 120.400 -0.069 0.000 2.271 46 D HA 0.295 4.935 4.640 -0.000 0.000 0.206 46 D C 0.760 176.949 176.300 -0.184 0.000 0.967 46 D CA 1.674 55.609 54.000 -0.109 0.000 0.867 46 D CB 0.336 41.085 40.800 -0.086 0.000 0.960 46 D HN 0.745 nan 8.370 nan 0.000 0.509 47 A N -0.134 122.563 122.820 -0.205 0.000 2.588 47 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 47 A C -1.659 175.805 177.584 -0.201 0.000 1.136 47 A CA -0.613 51.289 52.037 -0.226 0.000 0.681 47 A CB 0.999 19.860 19.000 -0.231 0.000 1.282 47 A HN 0.025 nan 8.150 nan 0.000 0.421 48 L N 0.130 121.256 121.223 -0.161 0.000 2.354 48 L HA 0.738 5.078 4.340 -0.000 0.000 0.269 48 L C -0.457 176.382 176.870 -0.051 0.000 1.005 48 L CA -0.607 54.155 54.840 -0.131 0.000 0.819 48 L CB 2.156 44.135 42.059 -0.133 0.000 1.311 48 L HN 0.865 nan 8.230 nan 0.000 0.423 49 E N 2.340 122.529 120.200 -0.018 0.000 2.199 49 E HA 0.694 5.044 4.350 -0.000 0.000 0.265 49 E C -1.712 174.901 176.600 0.021 0.000 0.882 49 E CA -0.336 56.142 56.400 0.131 0.000 0.759 49 E CB 1.523 31.392 29.700 0.281 0.000 1.148 49 E HN 0.410 nan 8.360 nan 0.000 0.412 50 L N 3.168 124.394 121.223 0.006 0.000 2.408 50 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 50 L C 0.268 177.094 176.870 -0.074 0.000 0.986 50 L CA -1.174 53.526 54.840 -0.233 0.000 0.820 50 L CB 2.298 44.251 42.059 -0.177 0.000 1.303 50 L HN 0.651 nan 8.230 nan 0.000 0.411 51 G N 1.505 110.190 108.800 -0.192 0.000 2.410 51 G HA2 0.608 4.568 3.960 -0.000 0.000 0.330 51 G HA3 0.608 4.568 3.960 -0.000 0.000 0.330 51 G C -0.991 173.921 174.900 0.020 0.000 1.142 51 G CA -0.428 44.762 45.100 0.150 0.000 0.902 51 G HN 0.261 nan 8.290 nan 0.000 0.491 52 V N 2.830 122.793 119.914 0.081 0.000 2.417 52 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 52 V C -1.985 174.171 176.094 0.103 0.000 1.024 52 V CA -1.474 60.847 62.300 0.036 0.000 0.861 52 V CB 1.920 33.773 31.823 0.049 0.000 0.985 52 V HN 0.580 nan 8.190 nan 0.000 0.436 53 P HA 0.121 nan 4.420 nan 0.000 0.262 53 P C -1.055 176.378 177.300 0.222 0.000 1.182 53 P CA 0.354 63.364 63.100 -0.150 0.000 0.761 53 P CB 0.121 31.355 31.700 -0.776 0.000 0.795 54 F N 1.799 121.876 119.950 0.212 0.000 2.588 54 F HA 0.307 4.834 4.527 0.000 0.000 0.310 54 F C 1.277 177.288 175.800 0.350 0.000 1.082 54 F CA -0.741 57.458 58.000 0.331 0.000 0.929 54 F CB 1.461 40.546 39.000 0.142 0.000 1.254 54 F HN 0.285 nan 8.300 nan 0.000 0.455 55 S N 0.604 115.909 115.700 -0.658 0.000 2.419 55 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 55 S C 0.013 174.205 174.600 -0.680 0.000 1.016 55 S CA 1.345 59.144 58.200 -0.668 0.000 0.974 55 S CB -0.221 62.547 63.200 -0.719 0.000 0.786 55 S HN 0.639 nan 8.310 nan 0.000 0.492 56 D N 2.253 121.991 120.400 -1.104 0.000 2.735 56 D HA 0.227 4.867 4.640 -0.000 0.000 0.291 56 D C -2.978 173.110 176.300 -0.353 0.000 1.205 56 D CA -0.991 52.684 54.000 -0.542 0.000 0.777 56 D CB 1.535 42.069 40.800 -0.443 0.000 1.234 56 D HN 0.306 nan 8.370 nan 0.000 0.520 57 P HA 0.075 nan 4.420 nan 0.000 0.244 57 P C 1.131 178.326 177.300 -0.176 0.000 1.769 57 P CA -0.426 62.335 63.100 -0.565 0.000 1.102 57 P CB 0.075 31.721 31.700 -0.091 0.000 1.937 58 L N -0.490 120.659 121.223 -0.124 0.000 2.622 58 L HA 0.233 4.573 4.340 -0.000 0.000 0.233 58 L C 1.644 178.625 176.870 0.186 0.000 1.156 58 L CA 1.182 56.067 54.840 0.076 0.000 0.866 58 L CB -1.261 40.844 42.059 0.078 0.000 0.980 58 L HN 0.120 nan 8.230 nan 0.000 0.448 59 A N -1.786 121.240 122.820 0.342 0.000 2.348 59 A HA 0.237 4.557 4.320 -0.000 0.000 0.224 59 A C 0.290 177.940 177.584 0.111 0.000 1.227 59 A CA -0.241 51.933 52.037 0.229 0.000 0.885 59 A CB -0.221 18.901 19.000 0.203 0.000 0.933 59 A HN 0.378 nan 8.150 nan 0.000 0.506 60 D N 0.025 120.486 120.400 0.101 0.000 2.248 60 D HA 0.461 5.101 4.640 -0.000 0.000 0.246 60 D C 0.450 176.733 176.300 -0.028 0.000 1.027 60 D CA 0.089 54.084 54.000 -0.009 0.000 0.853 60 D CB 1.927 42.754 40.800 0.046 0.000 1.243 60 D HN 0.194 nan 8.370 nan 0.000 0.462 61 G N 1.266 110.019 108.800 -0.078 0.000 2.588 61 G HA2 0.214 4.174 3.960 -0.000 0.000 0.278 61 G HA3 0.214 4.174 3.960 -0.000 0.000 0.278 61 G C -1.631 173.253 174.900 -0.028 0.000 1.307 61 G CA -0.761 44.309 45.100 -0.050 0.000 1.016 61 G HN 0.223 nan 8.290 nan 0.000 0.503 62 P HA -0.064 nan 4.420 nan 0.000 0.218 62 P C 1.964 179.262 177.300 -0.003 0.000 1.148 62 P CA 1.501 64.597 63.100 -0.007 0.000 0.822 62 P CB 0.007 31.702 31.700 -0.008 0.000 0.784 63 T N -0.260 114.288 114.554 -0.011 0.000 2.708 63 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 63 T C 1.789 176.502 174.700 0.022 0.000 1.037 63 T CA 1.195 63.295 62.100 -0.000 0.000 1.146 63 T CB -0.787 68.076 68.868 -0.009 0.000 0.865 63 T HN 0.090 nan 8.240 nan 0.000 0.435 64 I N 0.693 121.275 120.570 0.020 0.000 2.617 64 I HA -0.110 4.060 4.170 -0.000 0.000 0.256 64 I C 2.689 178.848 176.117 0.070 0.000 1.167 64 I CA 0.864 62.204 61.300 0.067 0.000 1.469 64 I CB -0.338 37.695 38.000 0.055 0.000 1.098 64 I HN 0.267 nan 8.210 nan 0.000 0.436 65 Q N 0.680 120.504 119.800 0.041 0.000 2.077 65 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 65 Q C 1.943 177.971 176.000 0.047 0.000 0.989 65 Q CA 1.640 57.467 55.803 0.041 0.000 0.853 65 Q CB -0.177 28.572 28.738 0.017 0.000 0.907 65 Q HN 0.484 nan 8.270 nan 0.000 0.418 66 N N 0.070 118.791 118.700 0.035 0.000 2.244 66 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 66 N C 1.536 177.067 175.510 0.035 0.000 1.016 66 N CA 1.200 54.269 53.050 0.032 0.000 0.866 66 N CB -0.213 38.286 38.487 0.019 0.000 0.980 66 N HN 0.248 nan 8.380 nan 0.000 0.430 67 A N 1.354 124.200 122.820 0.043 0.000 1.930 67 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 67 A C 2.076 179.666 177.584 0.010 0.000 1.175 67 A CA 1.047 53.103 52.037 0.032 0.000 0.627 67 A CB -0.424 18.616 19.000 0.067 0.000 0.815 67 A HN 0.300 nan 8.150 nan 0.000 0.443 68 N N 0.050 118.771 118.700 0.036 0.000 2.142 68 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 68 N C 1.790 177.331 175.510 0.052 0.000 1.023 68 N CA 1.312 54.361 53.050 -0.002 0.000 0.852 68 N CB -0.268 38.277 38.487 0.097 0.000 0.998 68 N HN 0.421 nan 8.380 nan 0.000 0.424 69 L N 2.427 123.720 121.223 0.118 0.000 2.012 69 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 69 L C 2.150 179.079 176.870 0.099 0.000 1.073 69 L CA 1.632 56.561 54.840 0.148 0.000 0.748 69 L CB -0.747 41.362 42.059 0.083 0.000 0.891 69 L HN 0.121 nan 8.230 nan 0.000 0.431 70 R N -0.129 120.395 120.500 0.041 0.000 2.083 70 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 70 R C 2.299 178.595 176.300 -0.007 0.000 1.137 70 R CA 1.559 57.670 56.100 0.018 0.000 0.951 70 R CB -0.552 29.750 30.300 0.002 0.000 0.851 70 R HN 0.547 nan 8.270 nan 0.000 0.434 71 A N 0.797 123.573 122.820 -0.074 0.000 1.908 71 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 71 A C 1.884 179.382 177.584 -0.143 0.000 1.181 71 A CA 1.289 53.232 52.037 -0.156 0.000 0.627 71 A CB -0.573 18.258 19.000 -0.282 0.000 0.818 71 A HN 0.191 nan 8.150 nan 0.000 0.445 72 F N 0.095 120.052 119.950 0.013 0.000 2.186 72 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 72 F C 2.741 178.543 175.800 0.003 0.000 1.090 72 F CA 0.465 58.469 58.000 0.007 0.000 1.307 72 F CB -0.743 38.255 39.000 -0.004 0.000 1.019 72 F HN 0.260 nan 8.300 nan 0.000 0.489 73 A N -0.291 122.629 122.820 0.166 0.000 2.019 73 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 73 A C 2.265 179.890 177.584 0.068 0.000 1.164 73 A CA 1.463 53.557 52.037 0.095 0.000 0.644 73 A CB -1.071 17.966 19.000 0.061 0.000 0.805 73 A HN 0.245 nan 8.150 nan 0.000 0.449 74 A N -1.774 121.077 122.820 0.052 0.000 2.238 74 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 74 A C 1.727 179.338 177.584 0.046 0.000 1.177 74 A CA 1.130 53.186 52.037 0.031 0.000 0.804 74 A CB -0.906 18.096 19.000 0.004 0.000 0.823 74 A HN 1.851 nan 8.150 nan 0.000 0.482 75 G N -1.192 107.661 108.800 0.089 0.000 2.136 75 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 75 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 75 G C 0.162 175.121 174.900 0.098 0.000 0.989 75 G CA 0.111 45.276 45.100 0.108 0.000 0.682 75 G HN 0.752 nan 8.290 nan 0.000 0.522 76 V N 2.022 121.967 119.914 0.051 0.000 2.529 76 V HA 0.502 4.622 4.120 -0.000 0.000 0.292 76 V C 1.202 177.324 176.094 0.046 0.000 1.028 76 V CA 0.844 63.141 62.300 -0.004 0.000 1.074 76 V CB 0.837 32.600 31.823 -0.101 0.000 0.958 76 V HN 0.789 nan 8.190 nan 0.000 0.481 77 T N 3.047 117.645 114.554 0.074 0.000 2.950 77 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 77 T C -2.017 172.751 174.700 0.114 0.000 1.035 77 T CA -2.161 60.018 62.100 0.131 0.000 1.028 77 T CB 2.059 71.004 68.868 0.128 0.000 1.109 77 T HN 0.324 nan 8.240 nan 0.000 0.514 78 P HA -0.022 nan 4.420 nan 0.000 0.216 78 P C 1.642 179.086 177.300 0.240 0.000 1.150 78 P CA 1.450 64.667 63.100 0.195 0.000 0.837 78 P CB -0.261 31.609 31.700 0.283 0.000 0.786 79 A N -0.518 122.429 122.820 0.211 0.000 1.972 79 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 79 A C 2.220 179.897 177.584 0.155 0.000 1.169 79 A CA 1.564 53.721 52.037 0.200 0.000 0.635 79 A CB -1.196 17.875 19.000 0.118 0.000 0.810 79 A HN 0.208 nan 8.150 nan 0.000 0.446 80 Q N -1.193 118.666 119.800 0.098 0.000 2.123 80 Q HA -0.137 4.203 4.340 -0.000 0.000 0.199 80 Q C 2.267 178.281 176.000 0.023 0.000 0.966 80 Q CA 1.472 57.307 55.803 0.053 0.000 0.845 80 Q CB -0.396 28.362 28.738 0.033 0.000 0.907 80 Q HN 0.753 nan 8.270 nan 0.000 0.439 81 C N -0.025 119.270 119.300 -0.009 0.000 2.413 81 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 81 C C 2.300 177.191 174.990 -0.164 0.000 1.236 81 C CA 0.611 59.559 59.018 -0.116 0.000 1.735 81 C CB -1.042 26.588 27.740 -0.184 0.000 2.031 81 C HN 0.447 nan 8.230 nan 0.000 0.474 82 F N 1.332 121.267 119.950 -0.025 0.000 2.134 82 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 82 F C 2.332 178.107 175.800 -0.041 0.000 1.097 82 F CA 1.836 59.805 58.000 -0.051 0.000 1.264 82 F CB -0.731 38.224 39.000 -0.074 0.000 1.001 82 F HN 0.373 nan 8.300 nan 0.000 0.479 83 E N -0.274 120.008 120.200 0.137 0.000 2.077 83 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 83 E C 2.214 178.832 176.600 0.030 0.000 0.989 83 E CA 1.639 58.081 56.400 0.069 0.000 0.800 83 E CB -0.331 29.398 29.700 0.048 0.000 0.746 83 E HN 0.407 nan 8.360 nan 0.000 0.452 84 M N 0.494 120.094 119.600 0.001 0.000 2.080 84 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 84 M C 2.360 178.645 176.300 -0.024 0.000 1.068 84 M CA 1.460 56.747 55.300 -0.022 0.000 1.109 84 M CB -0.378 32.192 32.600 -0.051 0.000 1.342 84 M HN 0.120 nan 8.290 nan 0.000 0.405 85 L N -0.158 121.039 121.223 -0.044 0.000 2.042 85 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 85 L C 2.869 179.744 176.870 0.009 0.000 1.076 85 L CA 1.301 56.117 54.840 -0.039 0.000 0.749 85 L CB -0.891 41.118 42.059 -0.085 0.000 0.893 85 L HN 0.327 nan 8.230 nan 0.000 0.432 86 A N -0.090 122.752 122.820 0.036 0.000 1.908 86 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 86 A C 2.215 179.808 177.584 0.014 0.000 1.181 86 A CA 2.001 54.057 52.037 0.032 0.000 0.627 86 A CB -0.676 18.347 19.000 0.039 0.000 0.818 86 A HN 0.347 nan 8.150 nan 0.000 0.445 87 I N -0.067 120.508 120.570 0.009 0.000 2.252 87 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 87 I C 2.092 178.212 176.117 0.004 0.000 1.102 87 I CA 0.951 62.250 61.300 -0.001 0.000 1.385 87 I CB -0.377 37.622 38.000 -0.003 0.000 1.064 87 I HN 0.370 nan 8.210 nan 0.000 0.414 88 I N 0.089 120.674 120.570 0.025 0.000 2.226 88 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 88 I C 2.575 178.752 176.117 0.100 0.000 1.100 88 I CA 1.308 62.659 61.300 0.085 0.000 1.374 88 I CB -0.466 37.563 38.000 0.048 0.000 1.057 88 I HN 0.182 nan 8.210 nan 0.000 0.413 89 R N 1.461 121.988 120.500 0.044 0.000 2.096 89 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 89 R C 1.926 178.229 176.300 0.005 0.000 1.127 89 R CA 1.589 57.709 56.100 0.033 0.000 0.968 89 R CB -0.424 29.888 30.300 0.019 0.000 0.861 89 R HN 0.379 nan 8.270 nan 0.000 0.440 90 E N -0.124 120.067 120.200 -0.015 0.000 2.204 90 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 90 E C 1.578 178.121 176.600 -0.095 0.000 0.989 90 E CA 1.021 57.397 56.400 -0.041 0.000 0.824 90 E CB 0.088 29.766 29.700 -0.037 0.000 0.756 90 E HN 0.356 nan 8.360 nan 0.000 0.477 91 K N -0.256 120.045 120.400 -0.166 0.000 2.305 91 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 91 K C 0.201 176.470 176.600 -0.552 0.000 1.047 91 K CA 0.635 56.678 56.287 -0.407 0.000 0.976 91 K CB 0.352 32.484 32.500 -0.612 0.000 0.765 91 K HN 0.124 nan 8.250 nan 0.000 0.474 92 H N 0.034 119.084 119.070 -0.033 0.000 3.108 92 H HA 0.113 4.669 4.556 0.000 0.000 0.301 92 H C -2.176 173.125 175.328 -0.046 0.000 1.139 92 H CA -1.650 54.373 56.048 -0.041 0.000 1.552 92 H CB 1.597 31.329 29.762 -0.049 0.000 1.663 92 H HN -0.022 nan 8.280 nan 0.000 0.517 93 P HA -0.076 nan 4.420 nan 0.000 0.225 93 P C 1.176 178.470 177.300 -0.009 0.000 1.156 93 P CA 0.950 64.054 63.100 0.007 0.000 0.787 93 P CB 0.436 32.133 31.700 -0.006 0.000 0.802 94 T N -4.411 110.135 114.554 -0.015 0.000 2.959 94 T HA 0.206 4.556 4.350 -0.000 0.000 0.254 94 T C 0.827 175.465 174.700 -0.104 0.000 1.003 94 T CA -0.322 61.745 62.100 -0.054 0.000 0.950 94 T CB -0.512 68.328 68.868 -0.047 0.000 1.090 94 T HN -0.024 nan 8.240 nan 0.000 0.503 95 I N 3.795 124.307 120.570 -0.097 0.000 2.556 95 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 95 I C -2.606 173.371 176.117 -0.234 0.000 1.114 95 I CA -2.624 58.575 61.300 -0.168 0.000 1.418 95 I CB 1.250 39.152 38.000 -0.163 0.000 1.394 95 I HN -0.017 nan 8.210 nan 0.000 0.552 96 P HA 0.239 nan 4.420 nan 0.000 0.271 96 P C -1.053 176.045 177.300 -0.337 0.000 1.220 96 P CA 0.220 62.974 63.100 -0.577 0.000 0.768 96 P CB 0.449 31.391 31.700 -1.263 0.000 0.848 97 I N 2.825 123.281 120.570 -0.191 0.000 2.382 97 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 97 I C 0.666 176.845 176.117 0.104 0.000 1.002 97 I CA -0.295 60.976 61.300 -0.048 0.000 1.135 97 I CB 1.883 39.858 38.000 -0.041 0.000 1.288 97 I HN 0.343 nan 8.210 nan 0.000 0.448 98 G N 6.913 115.819 108.800 0.176 0.000 2.452 98 G HA2 0.729 4.689 3.960 -0.000 0.000 0.324 98 G HA3 0.729 4.689 3.960 -0.000 0.000 0.324 98 G C -0.832 174.187 174.900 0.198 0.000 1.214 98 G CA -0.560 44.719 45.100 0.297 0.000 0.947 98 G HN 0.384 nan 8.290 nan 0.000 0.478 99 L N 1.916 123.251 121.223 0.186 0.000 2.343 99 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 99 L C -0.406 176.563 176.870 0.165 0.000 1.056 99 L CA -1.035 53.889 54.840 0.140 0.000 0.804 99 L CB 1.874 44.005 42.059 0.120 0.000 1.203 99 L HN 0.188 nan 8.230 nan 0.000 0.440 100 L N 4.323 125.647 121.223 0.168 0.000 2.342 100 L HA 0.531 4.871 4.340 -0.000 0.000 0.276 100 L C -0.981 175.883 176.870 -0.010 0.000 0.997 100 L CA -0.162 54.733 54.840 0.092 0.000 0.838 100 L CB 1.471 43.642 42.059 0.187 0.000 1.224 100 L HN 0.615 nan 8.230 nan 0.000 0.416 101 M N 4.273 123.778 119.600 -0.158 0.000 2.662 101 M HA 0.413 4.893 4.480 -0.000 0.000 0.310 101 M C -1.073 174.950 176.300 -0.463 0.000 1.204 101 M CA -0.553 54.623 55.300 -0.206 0.000 0.891 101 M CB 2.036 34.518 32.600 -0.197 0.000 1.732 101 M HN 0.340 nan 8.290 nan 0.000 0.467 102 Y N -0.350 119.768 120.300 -0.304 0.000 2.320 102 Y HA 0.440 4.990 4.550 0.000 0.000 0.324 102 Y C 1.390 176.999 175.900 -0.485 0.000 1.190 102 Y CA 0.045 57.873 58.100 -0.453 0.000 1.215 102 Y CB 1.190 39.164 38.460 -0.810 0.000 1.221 102 Y HN 0.879 nan 8.280 nan 0.000 0.486 103 A N 1.940 124.622 122.820 -0.229 0.000 1.908 103 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 103 A C 1.967 179.507 177.584 -0.073 0.000 1.181 103 A CA 2.333 54.267 52.037 -0.172 0.000 0.627 103 A CB -0.673 18.240 19.000 -0.145 0.000 0.818 103 A HN 0.903 nan 8.150 nan 0.000 0.445 104 N N -0.185 118.430 118.700 -0.141 0.000 2.223 104 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 104 N C 1.458 176.985 175.510 0.028 0.000 1.016 104 N CA 1.221 54.285 53.050 0.025 0.000 0.863 104 N CB -0.358 38.216 38.487 0.146 0.000 0.983 104 N HN 0.513 nan 8.380 nan 0.000 0.429 105 L N -0.828 120.299 121.223 -0.161 0.000 2.217 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 105 L C 1.869 178.627 176.870 -0.186 0.000 1.107 105 L CA 0.421 55.221 54.840 -0.066 0.000 0.783 105 L CB -0.151 41.875 42.059 -0.055 0.000 0.919 105 L HN 0.076 nan 8.230 nan 0.000 0.442 106 V N -0.896 118.780 119.914 -0.396 0.000 2.407 106 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 106 V C 2.078 178.134 176.094 -0.064 0.000 1.041 106 V CA 1.505 63.408 62.300 -0.661 0.000 1.040 106 V CB -0.428 31.089 31.823 -0.510 0.000 0.671 106 V HN 0.335 nan 8.190 nan 0.000 0.455 107 F N 1.611 121.545 119.950 -0.026 0.000 2.367 107 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 107 F C 2.110 177.928 175.800 0.029 0.000 1.094 107 F CA 1.184 59.198 58.000 0.023 0.000 1.409 107 F CB -0.351 38.699 39.000 0.083 0.000 1.064 107 F HN 0.203 nan 8.300 nan 0.000 0.528 108 N N 1.494 120.258 118.700 0.107 0.000 2.055 108 N HA -0.340 4.400 4.740 -0.000 0.000 0.200 108 N C 1.258 176.723 175.510 -0.075 0.000 1.037 108 N CA 2.817 55.901 53.050 0.056 0.000 0.881 108 N CB -1.079 37.483 38.487 0.125 0.000 1.075 108 N HN 0.425 nan 8.380 nan 0.000 0.470 109 N N -1.022 117.654 118.700 -0.039 0.000 2.279 109 N HA 0.448 5.188 4.740 -0.000 0.000 0.226 109 N C 0.355 175.801 175.510 -0.106 0.000 1.126 109 N CA 0.488 53.503 53.050 -0.059 0.000 0.846 109 N CB -0.114 38.372 38.487 -0.002 0.000 1.050 109 N HN 0.757 nan 8.380 nan 0.000 0.502 110 G N -0.333 108.342 108.800 -0.209 0.000 3.355 110 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 110 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 110 G C 0.530 175.384 174.900 -0.076 0.000 1.097 110 G CA -0.232 44.749 45.100 -0.198 0.000 0.881 110 G HN 0.303 nan 8.290 nan 0.000 0.550 111 I N 0.979 121.499 120.570 -0.085 0.000 2.179 111 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 111 I C 2.464 178.701 176.117 0.200 0.000 1.088 111 I CA 2.005 63.340 61.300 0.058 0.000 1.357 111 I CB -0.147 37.783 38.000 -0.118 0.000 1.051 111 I HN 0.750 nan 8.210 nan 0.000 0.409 112 D N 0.875 121.332 120.400 0.095 0.000 2.117 112 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 112 D C 2.184 178.489 176.300 0.009 0.000 0.987 112 D CA 1.510 55.584 54.000 0.123 0.000 0.829 112 D CB 0.069 40.938 40.800 0.114 0.000 0.961 112 D HN 0.305 nan 8.370 nan 0.000 0.460 113 A N -0.500 122.314 122.820 -0.009 0.000 1.940 113 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 113 A C 2.123 179.632 177.584 -0.124 0.000 1.176 113 A CA 1.196 53.184 52.037 -0.081 0.000 0.631 113 A CB -1.147 17.816 19.000 -0.063 0.000 0.814 113 A HN 0.454 nan 8.150 nan 0.000 0.446 114 F N -0.719 119.133 119.950 -0.163 0.000 2.102 114 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 114 F C 2.109 177.739 175.800 -0.283 0.000 1.105 114 F CA 1.869 59.736 58.000 -0.222 0.000 1.239 114 F CB -0.411 38.468 39.000 -0.203 0.000 0.991 114 F HN 0.305 nan 8.300 nan 0.000 0.474 115 Y N 0.053 120.345 120.300 -0.012 0.000 2.293 115 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 115 Y C 2.560 178.180 175.900 -0.467 0.000 1.137 115 Y CA 1.179 59.193 58.100 -0.144 0.000 1.202 115 Y CB -1.138 37.334 38.460 0.021 0.000 0.990 115 Y HN 0.159 nan 8.280 nan 0.000 0.537 116 A N 0.062 122.479 122.820 -0.672 0.000 1.933 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 116 A C 2.183 179.587 177.584 -0.301 0.000 1.175 116 A CA 1.917 53.612 52.037 -0.569 0.000 0.628 116 A CB -0.559 18.205 19.000 -0.393 0.000 0.814 116 A HN 0.352 nan 8.150 nan 0.000 0.444 117 R N -0.346 119.891 120.500 -0.438 0.000 2.075 117 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 117 R C 2.022 178.072 176.300 -0.417 0.000 1.126 117 R CA 2.087 57.844 56.100 -0.572 0.000 0.963 117 R CB -1.376 28.293 30.300 -1.050 0.000 0.858 117 R HN 0.511 nan 8.270 nan 0.000 0.435 118 C N 0.549 119.643 119.300 -0.343 0.000 2.413 118 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 118 C C 2.520 177.522 174.990 0.019 0.000 1.248 118 C CA 1.290 60.291 59.018 -0.028 0.000 1.742 118 C CB -0.857 26.848 27.740 -0.059 0.000 2.017 118 C HN 0.664 nan 8.230 nan 0.000 0.481 119 E N 0.311 120.515 120.200 0.008 0.000 2.072 119 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 119 E C 2.242 178.861 176.600 0.031 0.000 0.985 119 E CA 1.062 57.502 56.400 0.067 0.000 0.801 119 E CB -0.301 29.479 29.700 0.133 0.000 0.750 119 E HN 0.710 nan 8.360 nan 0.000 0.452 120 Q N 0.455 120.245 119.800 -0.017 0.000 2.135 120 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 120 Q C 2.128 178.129 176.000 0.000 0.000 0.981 120 Q CA 2.005 57.795 55.803 -0.021 0.000 0.856 120 Q CB 0.059 28.757 28.738 -0.068 0.000 0.902 120 Q HN 0.371 nan 8.270 nan 0.000 0.425 121 V N -4.223 115.702 119.914 0.020 0.000 3.608 121 V HA 0.399 4.519 4.120 -0.000 0.000 0.269 121 V C 1.070 177.193 176.094 0.049 0.000 1.245 121 V CA 0.869 63.202 62.300 0.055 0.000 1.138 121 V CB 0.204 32.107 31.823 0.134 0.000 0.841 121 V HN 0.435 nan 8.190 nan 0.000 0.451 122 G N -0.222 108.607 108.800 0.047 0.000 2.148 122 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 122 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 122 G C -0.001 174.925 174.900 0.044 0.000 0.993 122 G CA -0.074 45.050 45.100 0.040 0.000 0.661 122 G HN 0.668 nan 8.290 nan 0.000 0.518 123 V N 1.087 121.040 119.914 0.065 0.000 2.811 123 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 123 V C 1.164 177.327 176.094 0.115 0.000 1.063 123 V CA 0.741 63.088 62.300 0.078 0.000 1.088 123 V CB 1.387 33.264 31.823 0.090 0.000 0.982 123 V HN 0.326 nan 8.190 nan 0.000 0.485 124 D N 1.230 121.716 120.400 0.143 0.000 2.338 124 D HA 0.099 4.739 4.640 -0.000 0.000 0.208 124 D C 0.652 177.168 176.300 0.360 0.000 0.997 124 D CA 0.794 54.929 54.000 0.225 0.000 0.880 124 D CB 0.910 41.800 40.800 0.150 0.000 0.980 124 D HN 0.668 nan 8.370 nan 0.000 0.509 125 S N -0.441 115.479 115.700 0.367 0.000 2.570 125 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 125 S C -1.123 173.642 174.600 0.274 0.000 1.149 125 S CA -0.759 57.637 58.200 0.326 0.000 0.837 125 S CB 2.554 65.956 63.200 0.337 0.000 1.124 125 S HN -0.166 nan 8.310 nan 0.000 0.465 126 V N 1.851 121.901 119.914 0.225 0.000 2.668 126 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 126 V C -1.313 174.806 176.094 0.042 0.000 1.071 126 V CA -0.611 61.807 62.300 0.197 0.000 0.894 126 V CB 1.558 33.572 31.823 0.319 0.000 1.008 126 V HN 0.949 nan 8.190 nan 0.000 0.425 127 L N 6.628 127.848 121.223 -0.006 0.000 2.272 127 L HA 0.694 5.034 4.340 -0.000 0.000 0.289 127 L C -0.472 176.282 176.870 -0.194 0.000 1.032 127 L CA 0.033 54.784 54.840 -0.148 0.000 0.810 127 L CB 1.625 43.630 42.059 -0.090 0.000 1.205 127 L HN 0.451 nan 8.230 nan 0.000 0.422 128 V N 6.682 126.426 119.914 -0.283 0.000 2.333 128 V HA 0.419 4.539 4.120 -0.000 0.000 0.274 128 V C 1.287 177.158 176.094 -0.373 0.000 1.028 128 V CA 0.148 62.237 62.300 -0.351 0.000 0.851 128 V CB 0.540 32.089 31.823 -0.456 0.000 1.000 128 V HN 1.006 nan 8.190 nan 0.000 0.456 129 A N 3.894 126.448 122.820 -0.443 0.000 1.969 129 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 129 A C 1.424 178.862 177.584 -0.243 0.000 1.169 129 A CA 1.601 53.404 52.037 -0.390 0.000 0.635 129 A CB -0.173 18.475 19.000 -0.586 0.000 0.810 129 A HN 0.896 nan 8.150 nan 0.000 0.445 130 D N -0.834 119.436 120.400 -0.216 0.000 2.525 130 D HA 0.236 4.875 4.640 -0.000 0.000 0.229 130 D C -0.436 175.772 176.300 -0.153 0.000 1.202 130 D CA -0.160 53.780 54.000 -0.099 0.000 0.828 130 D CB -0.165 40.654 40.800 0.032 0.000 1.008 130 D HN 0.054 nan 8.370 nan 0.000 0.493 131 V N 2.780 122.554 119.914 -0.233 0.000 2.304 131 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 131 V C -2.015 174.025 176.094 -0.090 0.000 1.018 131 V CA -1.304 60.849 62.300 -0.245 0.000 0.814 131 V CB 1.622 33.105 31.823 -0.567 0.000 1.021 131 V HN 0.104 nan 8.190 nan 0.000 0.440 132 P HA 0.195 nan 4.420 nan 0.000 0.276 132 P C 1.295 178.652 177.300 0.095 0.000 1.261 132 P CA -0.207 62.914 63.100 0.035 0.000 0.800 132 P CB 1.466 33.171 31.700 0.009 0.000 1.066 133 V N -1.266 118.697 119.914 0.081 0.000 2.380 133 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 133 V C 1.916 178.048 176.094 0.064 0.000 1.063 133 V CA 2.057 64.373 62.300 0.027 0.000 1.055 133 V CB -1.821 29.931 31.823 -0.119 0.000 0.657 133 V HN 0.370 nan 8.190 nan 0.000 0.455 134 E N 0.557 120.784 120.200 0.046 0.000 2.265 134 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 134 E C 2.011 178.645 176.600 0.057 0.000 0.996 134 E CA 1.325 57.752 56.400 0.046 0.000 0.832 134 E CB -0.189 29.527 29.700 0.026 0.000 0.756 134 E HN 0.714 nan 8.360 nan 0.000 0.491 135 E N -0.705 119.539 120.200 0.073 0.000 2.501 135 E HA 0.081 4.431 4.350 -0.000 0.000 0.201 135 E C 1.100 177.820 176.600 0.200 0.000 1.016 135 E CA 0.259 56.723 56.400 0.107 0.000 0.920 135 E CB 0.723 30.471 29.700 0.080 0.000 1.023 135 E HN 0.225 nan 8.360 nan 0.000 0.474 136 S N -0.026 115.787 115.700 0.187 0.000 2.527 136 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 136 S C 2.112 176.880 174.600 0.280 0.000 0.985 136 S CA 0.502 58.889 58.200 0.312 0.000 0.921 136 S CB 0.167 63.619 63.200 0.420 0.000 0.772 136 S HN 0.184 nan 8.310 nan 0.000 0.529 137 A N 3.755 126.640 122.820 0.109 0.000 1.869 137 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 137 A C 0.307 177.901 177.584 0.016 0.000 1.203 137 A CA 1.972 54.008 52.037 -0.002 0.000 0.638 137 A CB -1.941 17.037 19.000 -0.037 0.000 0.831 137 A HN 0.598 nan 8.150 nan 0.000 0.450 138 P HA -0.089 nan 4.420 nan 0.000 0.221 138 P C 1.092 178.273 177.300 -0.199 0.000 1.150 138 P CA 0.960 63.983 63.100 -0.128 0.000 0.800 138 P CB -0.236 31.330 31.700 -0.224 0.000 0.787 139 F N 1.427 121.388 119.950 0.019 0.000 2.098 139 F HA -0.070 4.456 4.527 -0.000 0.000 0.294 139 F C 2.787 178.454 175.800 -0.222 0.000 1.107 139 F CA 1.285 59.278 58.000 -0.012 0.000 1.234 139 F CB -0.992 38.064 39.000 0.094 0.000 1.002 139 F HN -0.143 nan 8.300 nan 0.000 0.472 140 R N 0.658 121.220 120.500 0.104 0.000 2.092 140 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 140 R C 1.807 178.053 176.300 -0.090 0.000 1.119 140 R CA 1.621 57.730 56.100 0.016 0.000 0.970 140 R CB -1.077 29.310 30.300 0.144 0.000 0.864 140 R HN 0.323 nan 8.270 nan 0.000 0.440 141 Q N 1.079 120.826 119.800 -0.089 0.000 2.084 141 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 141 Q C 2.400 178.334 176.000 -0.110 0.000 0.978 141 Q CA 1.866 57.616 55.803 -0.089 0.000 0.844 141 Q CB -0.205 28.489 28.738 -0.074 0.000 0.898 141 Q HN 0.538 nan 8.270 nan 0.000 0.426 142 A N 1.065 123.784 122.820 -0.169 0.000 1.933 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 142 A C 2.295 179.750 177.584 -0.215 0.000 1.175 142 A CA 1.511 53.477 52.037 -0.119 0.000 0.628 142 A CB -0.849 18.085 19.000 -0.110 0.000 0.814 142 A HN 0.394 nan 8.150 nan 0.000 0.444 143 A N 0.015 122.452 122.820 -0.639 0.000 1.865 143 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 143 A C 2.161 179.719 177.584 -0.044 0.000 1.191 143 A CA 1.613 53.388 52.037 -0.437 0.000 0.623 143 A CB -0.740 18.048 19.000 -0.353 0.000 0.826 143 A HN 0.476 nan 8.150 nan 0.000 0.444 144 L N -1.067 120.123 121.223 -0.056 0.000 2.083 144 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 144 L C 2.775 179.636 176.870 -0.016 0.000 1.083 144 L CA 1.356 56.194 54.840 -0.004 0.000 0.752 144 L CB -0.492 41.562 42.059 -0.009 0.000 0.899 144 L HN 0.343 nan 8.230 nan 0.000 0.433 145 R N -0.878 119.590 120.500 -0.054 0.000 2.152 145 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 145 R C 1.101 177.232 176.300 -0.282 0.000 1.117 145 R CA 0.813 56.809 56.100 -0.173 0.000 0.981 145 R CB -0.207 29.937 30.300 -0.260 0.000 0.870 145 R HN 0.517 nan 8.270 nan 0.000 0.451 146 H N 0.160 119.249 119.070 0.031 0.000 2.487 146 H HA 0.185 4.741 4.556 -0.000 0.000 0.290 146 H C -0.117 175.258 175.328 0.078 0.000 1.081 146 H CA -0.271 55.816 56.048 0.065 0.000 1.116 146 H CB 0.316 30.145 29.762 0.112 0.000 1.560 146 H HN 0.167 nan 8.280 nan 0.000 0.548 147 N N 1.012 119.788 118.700 0.127 0.000 2.735 147 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 147 N C -0.567 175.038 175.510 0.158 0.000 1.083 147 N CA 0.565 53.685 53.050 0.117 0.000 0.703 147 N CB -1.082 37.462 38.487 0.094 0.000 1.005 147 N HN 0.334 nan 8.380 nan 0.000 0.550 148 I N 0.152 120.833 120.570 0.185 0.000 2.474 148 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 148 I C 0.795 177.019 176.117 0.178 0.000 1.005 148 I CA -1.270 60.166 61.300 0.227 0.000 1.113 148 I CB 1.592 39.805 38.000 0.354 0.000 1.289 148 I HN 0.086 nan 8.210 nan 0.000 0.436 149 A N 8.885 131.817 122.820 0.187 0.000 2.354 149 A HA 0.612 4.932 4.320 -0.000 0.000 0.281 149 A C -2.364 175.255 177.584 0.057 0.000 1.174 149 A CA -1.114 50.992 52.037 0.115 0.000 0.828 149 A CB -0.278 18.785 19.000 0.105 0.000 1.099 149 A HN 0.407 nan 8.150 nan 0.000 0.516 150 P HA 0.344 nan 4.420 nan 0.000 0.287 150 P C -0.741 176.352 177.300 -0.345 0.000 1.281 150 P CA -0.131 62.884 63.100 -0.142 0.000 0.781 150 P CB 1.028 32.680 31.700 -0.080 0.000 0.903 151 I N 4.286 124.542 120.570 -0.525 0.000 2.392 151 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 151 I C 0.268 175.884 176.117 -0.836 0.000 0.985 151 I CA -0.667 60.278 61.300 -0.592 0.000 1.221 151 I CB 0.164 37.832 38.000 -0.553 0.000 1.366 151 I HN 0.224 nan 8.210 nan 0.000 0.467 152 F N 4.983 124.849 119.950 -0.140 0.000 2.546 152 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 152 F C 0.479 176.231 175.800 -0.080 0.000 1.076 152 F CA -0.733 57.212 58.000 -0.091 0.000 0.928 152 F CB 1.527 40.504 39.000 -0.039 0.000 1.189 152 F HN 0.178 nan 8.300 nan 0.000 0.465 153 I N 2.197 122.811 120.570 0.073 0.000 2.441 153 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 153 I C -0.452 175.685 176.117 0.033 0.000 1.049 153 I CA -0.244 61.055 61.300 -0.001 0.000 1.381 153 I CB 0.868 38.759 38.000 -0.181 0.000 1.409 153 I HN 0.542 nan 8.210 nan 0.000 0.523 154 C N 10.049 129.371 119.300 0.036 0.000 2.225 154 C HA 0.530 4.990 4.460 -0.000 0.000 0.323 154 C C -2.033 172.944 174.990 -0.022 0.000 1.164 154 C CA -1.913 57.109 59.018 0.006 0.000 1.565 154 C CB -0.059 27.687 27.740 0.011 0.000 2.124 154 C HN 0.505 nan 8.230 nan 0.000 0.461 155 P HA 0.366 nan 4.420 nan 0.000 0.278 155 P C -2.389 174.891 177.300 -0.034 0.000 1.258 155 P CA -1.311 61.753 63.100 -0.061 0.000 0.811 155 P CB 0.630 32.293 31.700 -0.062 0.000 1.063 156 P HA -0.095 nan 4.420 nan 0.000 0.221 156 P C 0.743 178.044 177.300 0.002 0.000 1.150 156 P CA 1.420 64.515 63.100 -0.008 0.000 0.800 156 P CB -0.364 31.334 31.700 -0.003 0.000 0.787 157 N N -0.529 118.168 118.700 -0.005 0.000 2.362 157 N HA 0.144 4.884 4.740 -0.000 0.000 0.204 157 N C 0.122 175.632 175.510 0.000 0.000 1.166 157 N CA -0.397 52.653 53.050 0.001 0.000 0.831 157 N CB -0.863 37.623 38.487 -0.001 0.000 1.008 157 N HN -0.064 nan 8.380 nan 0.000 0.472 158 A N 0.956 123.775 122.820 -0.001 0.000 2.488 158 A HA 0.267 4.587 4.320 -0.000 0.000 0.249 158 A C 0.196 177.787 177.584 0.012 0.000 1.083 158 A CA -0.383 51.653 52.037 -0.003 0.000 0.768 158 A CB -0.019 18.977 19.000 -0.007 0.000 1.017 158 A HN 0.575 nan 8.150 nan 0.000 0.496 159 D N 1.240 121.643 120.400 0.005 0.000 2.478 159 D HA 0.197 4.837 4.640 -0.000 0.000 0.263 159 D C 0.523 176.836 176.300 0.022 0.000 1.153 159 D CA -0.404 53.605 54.000 0.017 0.000 1.038 159 D CB 0.292 41.095 40.800 0.006 0.000 1.120 159 D HN 0.417 nan 8.370 nan 0.000 0.564 160 D N -1.041 119.382 120.400 0.038 0.000 2.123 160 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 160 D C 1.010 177.306 176.300 -0.007 0.000 0.992 160 D CA 1.318 55.354 54.000 0.060 0.000 0.833 160 D CB 0.040 40.886 40.800 0.077 0.000 0.954 160 D HN 0.317 nan 8.370 nan 0.000 0.455 161 D N -0.428 119.945 120.400 -0.044 0.000 2.123 161 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 161 D C 1.946 178.174 176.300 -0.119 0.000 0.992 161 D CA 0.469 54.413 54.000 -0.094 0.000 0.833 161 D CB -0.351 40.404 40.800 -0.075 0.000 0.954 161 D HN 0.225 nan 8.370 nan 0.000 0.455 162 L N 0.381 121.555 121.223 -0.083 0.000 2.056 162 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 162 L C 2.059 178.866 176.870 -0.106 0.000 1.078 162 L CA 1.294 56.073 54.840 -0.101 0.000 0.749 162 L CB -0.597 41.424 42.059 -0.063 0.000 0.901 162 L HN 0.021 nan 8.230 nan 0.000 0.433 163 L N -0.780 120.421 121.223 -0.037 0.000 2.042 163 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 163 L C 2.772 179.644 176.870 0.003 0.000 1.076 163 L CA 1.486 56.341 54.840 0.026 0.000 0.749 163 L CB -0.500 41.645 42.059 0.143 0.000 0.893 163 L HN 0.223 nan 8.230 nan 0.000 0.432 164 R N -0.615 119.808 120.500 -0.129 0.000 2.081 164 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 164 R C 2.359 178.442 176.300 -0.361 0.000 1.131 164 R CA 1.412 57.307 56.100 -0.341 0.000 0.960 164 R CB -0.264 29.756 30.300 -0.467 0.000 0.856 164 R HN 0.485 nan 8.270 nan 0.000 0.436 165 Q N -0.088 119.462 119.800 -0.416 0.000 2.046 165 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 165 Q C 2.232 177.793 176.000 -0.733 0.000 0.975 165 Q CA 1.472 56.830 55.803 -0.742 0.000 0.836 165 Q CB -0.009 28.347 28.738 -0.637 0.000 0.896 165 Q HN 0.155 nan 8.270 nan 0.000 0.428 166 V N 0.967 120.637 119.914 -0.406 0.000 2.332 166 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 166 V C 2.219 178.230 176.094 -0.137 0.000 1.055 166 V CA 1.946 64.096 62.300 -0.251 0.000 1.038 166 V CB -0.908 30.857 31.823 -0.096 0.000 0.651 166 V HN 0.418 nan 8.190 nan 0.000 0.450 167 A N -1.027 121.724 122.820 -0.115 0.000 1.930 167 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 167 A C 2.544 180.104 177.584 -0.040 0.000 1.175 167 A CA 2.041 54.062 52.037 -0.028 0.000 0.627 167 A CB -0.658 18.367 19.000 0.043 0.000 0.815 167 A HN 0.489 nan 8.150 nan 0.000 0.443 168 S N -1.789 113.815 115.700 -0.159 0.000 2.368 168 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 168 S C 1.898 176.556 174.600 0.097 0.000 1.029 168 S CA 1.450 59.595 58.200 -0.093 0.000 0.988 168 S CB -0.404 62.647 63.200 -0.248 0.000 0.838 168 S HN 0.580 nan 8.310 nan 0.000 0.462 169 Y N 1.384 121.635 120.300 -0.080 0.000 2.389 169 Y HA 0.381 4.931 4.550 0.000 0.000 0.292 169 Y C 1.803 177.808 175.900 0.174 0.000 1.117 169 Y CA -0.510 57.562 58.100 -0.047 0.000 1.195 169 Y CB -1.337 36.899 38.460 -0.373 0.000 1.076 169 Y HN 0.272 nan 8.280 nan 0.000 0.548 170 G N 1.332 110.344 108.800 0.355 0.000 2.569 170 G HA2 0.463 4.423 3.960 -0.000 0.000 0.249 170 G HA3 0.463 4.423 3.960 -0.000 0.000 0.249 170 G C -0.042 174.960 174.900 0.170 0.000 1.216 170 G CA -0.382 44.947 45.100 0.382 0.000 0.845 170 G HN -0.058 nan 8.290 nan 0.000 0.568 171 R N -0.553 119.995 120.500 0.080 0.000 2.799 171 R HA 0.646 4.986 4.340 -0.000 0.000 0.270 171 R C 0.779 177.060 176.300 -0.032 0.000 1.010 171 R CA 0.025 56.156 56.100 0.052 0.000 0.916 171 R CB 1.120 31.470 30.300 0.084 0.000 1.228 171 R HN 1.306 nan 8.270 nan 0.000 0.469 172 G N 0.740 109.558 108.800 0.030 0.000 5.426 172 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 172 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 172 G C -0.606 174.307 174.900 0.021 0.000 1.422 172 G CA 0.913 45.980 45.100 -0.055 0.000 0.938 172 G HN 0.729 nan 8.290 nan 0.000 0.754 173 Y N -1.116 119.046 120.300 -0.229 0.000 2.655 173 Y HA 0.790 5.340 4.550 -0.000 0.000 0.336 173 Y C -0.352 175.518 175.900 -0.050 0.000 1.154 173 Y CA -0.628 57.412 58.100 -0.100 0.000 1.055 173 Y CB 0.827 39.267 38.460 -0.033 0.000 1.295 173 Y HN 0.320 nan 8.280 nan 0.000 0.465 174 T N 2.113 116.657 114.554 -0.017 0.000 2.824 174 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 174 T C -1.699 173.074 174.700 0.122 0.000 0.995 174 T CA -0.330 61.751 62.100 -0.032 0.000 1.009 174 T CB 0.423 69.296 68.868 0.010 0.000 0.955 174 T HN 0.570 nan 8.240 nan 0.000 0.452 175 Y N 3.979 124.267 120.300 -0.020 0.000 2.477 175 Y HA 0.469 5.019 4.550 0.000 0.000 0.349 175 Y C -0.519 175.390 175.900 0.015 0.000 0.977 175 Y CA -1.525 56.639 58.100 0.107 0.000 1.214 175 Y CB 0.202 38.704 38.460 0.070 0.000 1.124 175 Y HN 0.453 nan 8.280 nan 0.000 0.521 176 L N 7.426 128.731 121.223 0.138 0.000 2.261 176 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 176 L C -1.016 175.908 176.870 0.090 0.000 1.059 176 L CA -0.063 54.823 54.840 0.078 0.000 0.816 176 L CB 0.207 42.266 42.059 0.000 0.000 1.191 176 L HN 0.589 nan 8.230 nan 0.000 0.431 177 L N 4.526 125.779 121.223 0.049 0.000 2.416 177 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 177 L C 1.462 178.312 176.870 -0.033 0.000 1.161 177 L CA -0.016 54.778 54.840 -0.077 0.000 0.845 177 L CB 1.154 43.045 42.059 -0.280 0.000 1.119 177 L HN 0.780 nan 8.230 nan 0.000 0.464 178 S N 2.605 118.318 115.700 0.023 0.000 2.428 178 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 178 S C 0.349 174.977 174.600 0.046 0.000 1.014 178 S CA 0.751 58.986 58.200 0.058 0.000 0.957 178 S CB -0.028 63.249 63.200 0.128 0.000 0.784 178 S HN 0.746 nan 8.310 nan 0.000 0.499 179 R N -0.286 120.235 120.500 0.036 0.000 2.780 179 R HA 0.442 4.782 4.340 -0.000 0.000 0.280 179 R C -0.629 175.692 176.300 0.036 0.000 1.016 179 R CA -0.654 55.476 56.100 0.050 0.000 0.854 179 R CB 0.432 30.791 30.300 0.099 0.000 1.293 179 R HN 0.076 nan 8.270 nan 0.000 0.483 180 S N -0.370 115.359 115.700 0.048 0.000 2.633 180 S HA 0.743 5.213 4.470 -0.000 0.000 0.257 180 S C 0.861 175.536 174.600 0.125 0.000 1.265 180 S CA 0.343 58.576 58.200 0.054 0.000 0.980 180 S CB 0.521 63.744 63.200 0.039 0.000 1.017 180 S HN 1.641 nan 8.310 nan 0.000 0.577 181 G N -1.154 107.720 108.800 0.124 0.000 2.587 181 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 181 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 181 G C -0.299 174.747 174.900 0.243 0.000 1.327 181 G CA -0.042 45.148 45.100 0.150 0.000 0.898 181 G HN 2.113 nan 8.290 nan 0.000 0.551 182 V N -2.983 117.024 119.914 0.155 0.000 3.181 182 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 182 V C 1.118 177.049 176.094 -0.272 0.000 1.173 182 V CA 0.321 62.657 62.300 0.059 0.000 1.052 182 V CB 1.117 32.946 31.823 0.009 0.000 1.123 182 V HN 2.350 nan 8.190 nan 0.000 0.454 183 T N -1.165 113.017 114.554 -0.619 0.000 2.903 183 T HA 0.576 4.926 4.350 -0.000 0.000 0.314 183 T C 0.319 174.819 174.700 -0.334 0.000 1.078 183 T CA 0.415 62.036 62.100 -0.798 0.000 1.114 183 T CB 0.436 68.879 68.868 -0.710 0.000 0.987 183 T HN 2.484 nan 8.240 nan 0.000 0.548 184 G N -0.287 108.367 108.800 -0.243 0.000 2.238 184 G HA2 0.560 4.520 3.960 -0.000 0.000 0.276 184 G HA3 0.560 4.520 3.960 -0.000 0.000 0.276 184 G C 0.205 175.077 174.900 -0.047 0.000 1.744 184 G CA -0.213 44.824 45.100 -0.105 0.000 0.912 184 G HN 0.987 nan 8.290 nan 0.000 0.744 185 A N 0.915 123.723 122.820 -0.021 0.000 2.067 185 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 185 A C 1.803 179.398 177.584 0.019 0.000 1.156 185 A CA 1.935 53.980 52.037 0.013 0.000 0.683 185 A CB -0.223 18.782 19.000 0.007 0.000 0.808 185 A HN 0.731 nan 8.150 nan 0.000 0.455 186 E N 0.139 120.343 120.200 0.007 0.000 2.051 186 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 186 E C 0.412 177.027 176.600 0.025 0.000 0.991 186 E CA 0.762 57.169 56.400 0.013 0.000 0.799 186 E CB -0.124 29.579 29.700 0.006 0.000 0.748 186 E HN 0.506 nan 8.360 nan 0.000 0.449 187 N N 1.414 120.130 118.700 0.028 0.000 2.439 187 N HA 0.030 4.770 4.740 -0.000 0.000 0.243 187 N C -1.151 174.397 175.510 0.062 0.000 1.088 187 N CA 0.111 53.186 53.050 0.042 0.000 0.940 187 N CB 0.292 38.805 38.487 0.042 0.000 1.180 187 N HN -0.033 nan 8.380 nan 0.000 0.505 188 R N 1.594 122.130 120.500 0.060 0.000 2.349 188 R HA 0.427 4.767 4.340 -0.000 0.000 0.299 188 R C 0.564 176.907 176.300 0.072 0.000 1.027 188 R CA -0.833 55.309 56.100 0.070 0.000 0.958 188 R CB 1.099 31.434 30.300 0.059 0.000 1.047 188 R HN 0.496 nan 8.270 nan 0.000 0.468 189 G N 0.462 109.312 108.800 0.084 0.000 2.432 189 G HA2 0.356 4.316 3.960 -0.000 0.000 0.257 189 G HA3 0.356 4.316 3.960 -0.000 0.000 0.257 189 G C 0.260 175.192 174.900 0.055 0.000 1.238 189 G CA -0.237 44.906 45.100 0.073 0.000 0.838 189 G HN 0.692 nan 8.290 nan 0.000 0.547 190 A N 2.230 125.078 122.820 0.047 0.000 2.551 190 A HA 0.403 4.723 4.320 -0.000 0.000 0.252 190 A C 0.600 178.208 177.584 0.040 0.000 1.199 190 A CA -0.252 51.810 52.037 0.041 0.000 0.972 190 A CB -0.034 18.989 19.000 0.039 0.000 1.153 190 A HN 0.674 nan 8.150 nan 0.000 0.559 191 L N 2.219 123.465 121.223 0.038 0.000 2.483 191 L HA 0.310 4.650 4.340 -0.000 0.000 0.276 191 L C -2.021 174.876 176.870 0.045 0.000 1.213 191 L CA -1.102 53.762 54.840 0.039 0.000 0.843 191 L CB 0.050 42.129 42.059 0.033 0.000 1.107 191 L HN 0.102 nan 8.230 nan 0.000 0.487 192 P HA 0.061 nan 4.420 nan 0.000 0.271 192 P C -0.081 177.266 177.300 0.079 0.000 1.233 192 P CA 0.079 63.255 63.100 0.127 0.000 0.764 192 P CB 0.628 32.428 31.700 0.167 0.000 0.825 193 L N 2.402 123.602 121.223 -0.039 0.000 2.667 193 L HA 0.076 4.416 4.340 -0.000 0.000 0.232 193 L C 2.270 179.099 176.870 -0.068 0.000 1.138 193 L CA -0.307 54.499 54.840 -0.056 0.000 0.921 193 L CB -0.693 41.314 42.059 -0.086 0.000 1.180 193 L HN 0.485 nan 8.230 nan 0.000 0.487 194 H N -0.504 118.579 119.070 0.021 0.000 2.321 194 H HA -0.275 4.282 4.556 0.000 0.000 0.295 194 H C 2.066 177.405 175.328 0.019 0.000 1.102 194 H CA 2.401 58.458 56.048 0.014 0.000 1.266 194 H CB -0.077 29.698 29.762 0.022 0.000 1.363 194 H HN 0.446 nan 8.280 nan 0.000 0.492 195 H N 0.914 120.036 119.070 0.088 0.000 2.321 195 H HA -0.057 4.498 4.556 -0.000 0.000 0.300 195 H C 2.471 177.778 175.328 -0.036 0.000 1.087 195 H CA 1.308 57.362 56.048 0.011 0.000 1.319 195 H CB -0.348 29.417 29.762 0.004 0.000 1.379 195 H HN 0.141 nan 8.280 nan 0.000 0.501 196 L N -0.347 120.820 121.223 -0.093 0.000 2.046 196 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 196 L C 2.546 179.301 176.870 -0.191 0.000 1.077 196 L CA 1.379 56.118 54.840 -0.168 0.000 0.747 196 L CB -0.436 41.585 42.059 -0.064 0.000 0.896 196 L HN 0.318 nan 8.230 nan 0.000 0.432 197 I N -0.235 120.256 120.570 -0.131 0.000 2.208 197 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 197 I C 2.444 178.466 176.117 -0.159 0.000 1.097 197 I CA 1.445 62.669 61.300 -0.126 0.000 1.363 197 I CB -0.292 37.648 38.000 -0.100 0.000 1.051 197 I HN 0.310 nan 8.210 nan 0.000 0.413 198 E N 0.490 120.587 120.200 -0.172 0.000 2.072 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 198 E C 2.160 178.560 176.600 -0.333 0.000 0.985 198 E CA 0.737 57.020 56.400 -0.196 0.000 0.801 198 E CB 0.040 29.654 29.700 -0.144 0.000 0.750 198 E HN 0.241 nan 8.360 nan 0.000 0.452 199 K N 0.859 120.977 120.400 -0.469 0.000 2.057 199 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 199 K C 2.200 178.405 176.600 -0.658 0.000 1.049 199 K CA 0.906 56.788 56.287 -0.674 0.000 0.931 199 K CB -0.477 31.625 32.500 -0.663 0.000 0.714 199 K HN 0.182 nan 8.250 nan 0.000 0.440 200 L N 0.843 121.850 121.223 -0.359 0.000 2.042 200 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 200 L C 2.433 179.185 176.870 -0.198 0.000 1.076 200 L CA 1.457 56.171 54.840 -0.210 0.000 0.749 200 L CB -0.327 41.657 42.059 -0.125 0.000 0.893 200 L HN 0.165 nan 8.230 nan 0.000 0.432 201 K N -0.291 119.983 120.400 -0.209 0.000 2.097 201 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 201 K C 2.064 178.508 176.600 -0.260 0.000 1.050 201 K CA 1.294 57.482 56.287 -0.165 0.000 0.938 201 K CB -0.102 32.321 32.500 -0.128 0.000 0.718 201 K HN 0.298 nan 8.250 nan 0.000 0.442 202 E N 0.137 120.114 120.200 -0.372 0.000 2.118 202 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 202 E C 0.837 177.153 176.600 -0.472 0.000 0.992 202 E CA 1.159 57.300 56.400 -0.432 0.000 0.804 202 E CB 0.104 29.501 29.700 -0.505 0.000 0.741 202 E HN 0.325 nan 8.360 nan 0.000 0.458 203 Y N -0.285 119.794 120.300 -0.369 0.000 2.461 203 Y HA 0.151 4.701 4.550 -0.000 0.000 0.277 203 Y C -0.112 175.640 175.900 -0.246 0.000 1.182 203 Y CA 0.487 58.394 58.100 -0.322 0.000 1.276 203 Y CB -0.763 37.590 38.460 -0.178 0.000 1.087 203 Y HN 0.178 nan 8.280 nan 0.000 0.519 204 H N -1.901 117.215 119.070 0.076 0.000 2.839 204 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 204 H C 0.822 176.166 175.328 0.026 0.000 1.224 204 H CA -0.105 55.964 56.048 0.034 0.000 1.144 204 H CB -1.309 28.476 29.762 0.038 0.000 1.372 204 H HN 0.385 nan 8.280 nan 0.000 0.408 205 A N 0.588 123.455 122.820 0.079 0.000 2.386 205 A HA 0.664 4.984 4.320 -0.000 0.000 0.246 205 A C 1.099 178.698 177.584 0.026 0.000 1.089 205 A CA 0.010 52.074 52.037 0.046 0.000 0.790 205 A CB 0.290 19.296 19.000 0.010 0.000 1.042 205 A HN 0.780 nan 8.150 nan 0.000 0.497 206 A N 1.584 124.416 122.820 0.020 0.000 2.466 206 A HA 0.500 4.819 4.320 -0.000 0.000 0.238 206 A C -2.240 175.300 177.584 -0.074 0.000 1.074 206 A CA -0.854 51.180 52.037 -0.004 0.000 0.774 206 A CB -0.831 18.173 19.000 0.006 0.000 1.015 206 A HN 0.619 nan 8.150 nan 0.000 0.498 207 P HA 0.235 nan 4.420 nan 0.000 0.266 207 P C -0.458 176.707 177.300 -0.224 0.000 1.195 207 P CA 0.473 63.363 63.100 -0.350 0.000 0.768 207 P CB 0.546 31.683 31.700 -0.938 0.000 0.838 208 A N 4.080 126.803 122.820 -0.162 0.000 2.366 208 A HA 0.443 4.763 4.320 -0.000 0.000 0.272 208 A C -0.377 177.182 177.584 -0.041 0.000 1.135 208 A CA -0.368 51.634 52.037 -0.060 0.000 0.804 208 A CB -0.311 18.651 19.000 -0.064 0.000 1.064 208 A HN 0.510 nan 8.150 nan 0.000 0.499 209 L N 2.688 123.926 121.223 0.025 0.000 2.305 209 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 209 L C 0.379 177.162 176.870 -0.145 0.000 1.013 209 L CA -0.336 54.466 54.840 -0.063 0.000 0.819 209 L CB 1.622 43.579 42.059 -0.170 0.000 1.227 209 L HN 0.874 nan 8.230 nan 0.000 0.417 210 Q N 2.010 121.745 119.800 -0.107 0.000 2.304 210 Q HA 0.533 4.873 4.340 -0.000 0.000 0.260 210 Q C -0.322 175.606 176.000 -0.120 0.000 0.965 210 Q CA -0.188 55.561 55.803 -0.091 0.000 0.898 210 Q CB 1.432 30.151 28.738 -0.031 0.000 1.196 210 Q HN 0.796 nan 8.270 nan 0.000 0.402 211 G N 2.178 110.930 108.800 -0.081 0.000 2.690 211 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 211 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 211 G C -1.668 173.520 174.900 0.481 0.000 1.399 211 G CA -0.488 44.678 45.100 0.110 0.000 0.890 211 G HN 0.576 nan 8.290 nan 0.000 0.485 212 F N -0.854 119.186 119.950 0.150 0.000 2.162 212 F HA 0.168 4.695 4.527 0.000 0.000 0.528 212 F C 1.172 177.020 175.800 0.079 0.000 1.298 212 F CA 0.655 58.720 58.000 0.109 0.000 1.692 212 F CB -0.879 38.184 39.000 0.105 0.000 2.719 212 F HN 2.095 nan 8.300 nan 0.000 0.721 213 G N 1.864 110.760 108.800 0.160 0.000 2.184 213 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 213 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 213 G C 0.066 175.041 174.900 0.125 0.000 0.975 213 G CA -0.022 45.149 45.100 0.118 0.000 0.642 213 G HN 0.792 nan 8.290 nan 0.000 0.536 214 I N 2.371 123.032 120.570 0.151 0.000 2.347 214 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 214 I C 1.317 177.559 176.117 0.208 0.000 1.090 214 I CA 1.092 62.489 61.300 0.162 0.000 1.314 214 I CB 0.693 38.798 38.000 0.175 0.000 1.423 214 I HN 0.385 nan 8.210 nan 0.000 0.503 215 S N 2.765 118.581 115.700 0.193 0.000 2.847 215 S HA 0.220 4.690 4.470 -0.000 0.000 0.254 215 S C 0.274 175.054 174.600 0.301 0.000 1.039 215 S CA -0.345 58.017 58.200 0.271 0.000 1.113 215 S CB 0.248 63.545 63.200 0.162 0.000 1.092 215 S HN 0.597 nan 8.310 nan 0.000 0.620 216 S N 0.094 115.891 115.700 0.161 0.000 2.556 216 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 216 S C -2.877 171.702 174.600 -0.036 0.000 1.135 216 S CA -1.196 57.052 58.200 0.081 0.000 0.858 216 S CB 1.491 64.734 63.200 0.072 0.000 1.114 216 S HN -0.101 nan 8.310 nan 0.000 0.468 217 P HA -0.148 nan 4.420 nan 0.000 0.216 217 P C 1.329 178.583 177.300 -0.076 0.000 1.150 217 P CA 1.632 64.644 63.100 -0.147 0.000 0.837 217 P CB -0.075 31.535 31.700 -0.150 0.000 0.786 218 E N 0.048 120.226 120.200 -0.036 0.000 2.268 218 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 218 E C 1.780 178.378 176.600 -0.003 0.000 0.995 218 E CA 0.833 57.223 56.400 -0.016 0.000 0.836 218 E CB -0.788 28.911 29.700 -0.001 0.000 0.763 218 E HN 0.332 nan 8.360 nan 0.000 0.491 219 Q N 0.714 120.517 119.800 0.006 0.000 2.245 219 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 219 Q C 2.316 178.327 176.000 0.019 0.000 0.955 219 Q CA 1.087 56.904 55.803 0.023 0.000 0.870 219 Q CB 0.264 29.032 28.738 0.049 0.000 0.945 219 Q HN 0.191 nan 8.270 nan 0.000 0.461 220 V N 0.944 120.858 119.914 0.000 0.000 2.307 220 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 220 V C 2.408 178.502 176.094 0.001 0.000 1.045 220 V CA 2.083 64.387 62.300 0.007 0.000 1.024 220 V CB -0.797 30.999 31.823 -0.045 0.000 0.651 220 V HN 0.461 nan 8.190 nan 0.000 0.449 221 S N 1.207 116.897 115.700 -0.016 0.000 2.383 221 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 221 S C 2.116 176.717 174.600 0.002 0.000 1.026 221 S CA 1.241 59.436 58.200 -0.009 0.000 0.981 221 S CB -0.568 62.623 63.200 -0.015 0.000 0.818 221 S HN 0.564 nan 8.310 nan 0.000 0.472 222 A N 2.265 125.088 122.820 0.004 0.000 1.902 222 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 222 A C 2.549 180.125 177.584 -0.014 0.000 1.181 222 A CA 1.826 53.867 52.037 0.007 0.000 0.623 222 A CB -1.495 17.513 19.000 0.012 0.000 0.818 222 A HN 0.861 nan 8.150 nan 0.000 0.443 223 A N -0.641 122.171 122.820 -0.013 0.000 1.902 223 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 223 A C 2.216 179.781 177.584 -0.033 0.000 1.181 223 A CA 1.786 53.804 52.037 -0.032 0.000 0.623 223 A CB -0.884 18.112 19.000 -0.008 0.000 0.818 223 A HN 0.399 nan 8.150 nan 0.000 0.443 224 V N -0.099 119.811 119.914 -0.007 0.000 2.427 224 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 224 V C 2.623 178.717 176.094 0.001 0.000 1.051 224 V CA 2.209 64.510 62.300 0.001 0.000 1.048 224 V CB -0.787 31.046 31.823 0.016 0.000 0.666 224 V HN 0.685 nan 8.190 nan 0.000 0.456 225 R N 0.584 121.089 120.500 0.008 0.000 2.115 225 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 225 R C 2.077 178.409 176.300 0.053 0.000 1.111 225 R CA 1.406 57.525 56.100 0.033 0.000 0.976 225 R CB -0.381 29.945 30.300 0.044 0.000 0.870 225 R HN 0.464 nan 8.270 nan 0.000 0.445 226 A N -0.584 122.228 122.820 -0.014 0.000 2.209 226 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 226 A C 1.463 179.010 177.584 -0.062 0.000 1.158 226 A CA 1.017 52.973 52.037 -0.135 0.000 0.742 226 A CB -0.278 18.419 19.000 -0.506 0.000 0.790 226 A HN 0.621 nan 8.150 nan 0.000 0.472 227 G N -2.640 106.141 108.800 -0.032 0.000 2.184 227 G HA2 0.164 4.124 3.960 -0.000 0.000 0.206 227 G HA3 0.164 4.124 3.960 -0.000 0.000 0.206 227 G C 0.435 175.302 174.900 -0.056 0.000 0.995 227 G CA 0.157 45.239 45.100 -0.030 0.000 0.651 227 G HN 1.486 nan 8.290 nan 0.000 0.511 228 A N 0.320 123.100 122.820 -0.066 0.000 2.366 228 A HA 0.793 5.113 4.320 -0.000 0.000 0.249 228 A C 1.675 179.228 177.584 -0.052 0.000 1.084 228 A CA 1.010 53.007 52.037 -0.067 0.000 0.794 228 A CB 0.615 19.579 19.000 -0.060 0.000 1.034 228 A HN 1.701 nan 8.150 nan 0.000 0.491 229 A N 0.580 123.352 122.820 -0.081 0.000 2.169 229 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 229 A C 1.150 178.778 177.584 0.073 0.000 1.153 229 A CA 1.500 53.501 52.037 -0.061 0.000 0.756 229 A CB -0.604 18.205 19.000 -0.319 0.000 0.813 229 A HN 2.328 nan 8.150 nan 0.000 0.471 230 G N -2.833 105.997 108.800 0.049 0.000 2.323 230 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 230 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 230 G C -1.334 173.588 174.900 0.035 0.000 1.278 230 G CA 0.051 45.199 45.100 0.079 0.000 0.860 230 G HN 1.283 nan 8.290 nan 0.000 0.504 231 A N -0.851 122.000 122.820 0.052 0.000 2.549 231 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 231 A C -1.138 176.434 177.584 -0.020 0.000 1.061 231 A CA -0.527 51.531 52.037 0.035 0.000 0.690 231 A CB 1.282 20.354 19.000 0.120 0.000 1.287 231 A HN 0.951 nan 8.150 nan 0.000 0.402 232 I N 1.076 121.602 120.570 -0.072 0.000 2.412 232 I HA 0.564 4.734 4.170 -0.000 0.000 0.296 232 I C 0.280 176.430 176.117 0.054 0.000 0.987 232 I CA -0.440 60.795 61.300 -0.109 0.000 1.180 232 I CB 2.145 40.050 38.000 -0.158 0.000 1.340 232 I HN 0.527 nan 8.210 nan 0.000 0.455 233 S N 3.205 118.950 115.700 0.074 0.000 2.647 233 S HA 0.693 5.163 4.470 -0.000 0.000 0.300 233 S C 0.197 174.938 174.600 0.235 0.000 1.129 233 S CA -0.291 58.055 58.200 0.243 0.000 1.029 233 S CB 1.379 64.885 63.200 0.509 0.000 1.007 233 S HN 0.855 nan 8.310 nan 0.000 0.484 234 G N 2.205 111.122 108.800 0.197 0.000 2.834 234 G HA2 0.088 4.048 3.960 -0.000 0.000 0.204 234 G HA3 0.088 4.048 3.960 -0.000 0.000 0.204 234 G C 1.286 176.303 174.900 0.195 0.000 1.176 234 G CA 0.384 45.648 45.100 0.273 0.000 0.818 234 G HN 0.637 nan 8.290 nan 0.000 0.638 235 S N 1.554 117.294 115.700 0.066 0.000 2.387 235 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 235 S C 2.693 177.303 174.600 0.016 0.000 1.035 235 S CA 1.580 59.797 58.200 0.029 0.000 1.014 235 S CB -0.385 62.797 63.200 -0.030 0.000 0.836 235 S HN 0.604 nan 8.310 nan 0.000 0.466 236 A N 1.585 124.423 122.820 0.029 0.000 1.933 236 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 236 A C 2.014 179.472 177.584 -0.209 0.000 1.175 236 A CA 1.175 53.158 52.037 -0.089 0.000 0.628 236 A CB -0.546 18.453 19.000 -0.002 0.000 0.814 236 A HN 0.434 nan 8.150 nan 0.000 0.444 237 I N -0.235 120.328 120.570 -0.013 0.000 2.202 237 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 237 I C 2.464 178.571 176.117 -0.017 0.000 1.091 237 I CA 1.140 62.443 61.300 0.005 0.000 1.368 237 I CB -1.251 36.846 38.000 0.163 0.000 1.058 237 I HN 0.138 nan 8.210 nan 0.000 0.410 238 V N 1.215 121.150 119.914 0.035 0.000 2.490 238 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 238 V C 2.437 178.523 176.094 -0.013 0.000 1.061 238 V CA 1.617 63.935 62.300 0.031 0.000 1.064 238 V CB -0.788 31.090 31.823 0.092 0.000 0.670 238 V HN 0.379 nan 8.190 nan 0.000 0.461 239 K N -0.061 120.313 120.400 -0.043 0.000 2.147 239 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 239 K C 1.916 178.470 176.600 -0.077 0.000 1.049 239 K CA 1.377 57.627 56.287 -0.061 0.000 0.936 239 K CB -0.272 32.179 32.500 -0.081 0.000 0.722 239 K HN 0.421 nan 8.250 nan 0.000 0.446 240 I N 0.618 121.121 120.570 -0.110 0.000 2.394 240 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 240 I C 1.994 178.081 176.117 -0.049 0.000 1.136 240 I CA 1.062 62.304 61.300 -0.096 0.000 1.425 240 I CB -0.225 37.698 38.000 -0.128 0.000 1.079 240 I HN 0.110 nan 8.210 nan 0.000 0.425 241 I N 0.639 121.187 120.570 -0.036 0.000 2.142 241 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 241 I C 2.659 178.764 176.117 -0.019 0.000 1.078 241 I CA 1.587 62.873 61.300 -0.022 0.000 1.343 241 I CB -0.442 37.548 38.000 -0.017 0.000 1.046 241 I HN 0.267 nan 8.210 nan 0.000 0.405 242 E N 1.296 121.484 120.200 -0.019 0.000 2.153 242 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 242 E C 1.854 178.444 176.600 -0.017 0.000 0.988 242 E CA 1.100 57.492 56.400 -0.014 0.000 0.811 242 E CB 0.200 29.892 29.700 -0.013 0.000 0.746 242 E HN 0.310 nan 8.360 nan 0.000 0.466 243 K N 0.123 120.509 120.400 -0.024 0.000 2.418 243 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 243 K C 0.744 177.334 176.600 -0.017 0.000 1.035 243 K CA 0.311 56.585 56.287 -0.022 0.000 1.003 243 K CB 0.214 32.696 32.500 -0.030 0.000 0.793 243 K HN 0.141 nan 8.250 nan 0.000 0.494 244 N N 0.883 119.573 118.700 -0.017 0.000 2.282 244 N HA 0.137 4.877 4.740 -0.000 0.000 0.240 244 N C 1.301 176.806 175.510 -0.009 0.000 1.182 244 N CA 0.010 53.053 53.050 -0.012 0.000 0.874 244 N CB 0.586 39.066 38.487 -0.012 0.000 1.126 244 N HN 0.061 nan 8.380 nan 0.000 0.516 245 L N 0.451 121.669 121.223 -0.008 0.000 2.079 245 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 245 L C 2.321 179.188 176.870 -0.004 0.000 1.081 245 L CA 1.365 56.201 54.840 -0.006 0.000 0.752 245 L CB -0.329 41.727 42.059 -0.005 0.000 0.896 245 L HN 0.144 nan 8.230 nan 0.000 0.433 246 A N -1.810 121.008 122.820 -0.004 0.000 2.167 246 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 246 A C 1.462 179.044 177.584 -0.002 0.000 1.151 246 A CA 0.827 52.862 52.037 -0.003 0.000 0.735 246 A CB -0.065 18.934 19.000 -0.002 0.000 0.802 246 A HN 0.251 nan 8.150 nan 0.000 0.467 247 S N -0.417 115.282 115.700 -0.003 0.000 2.395 247 S HA 0.481 4.951 4.470 -0.000 0.000 0.207 247 S C -2.217 172.382 174.600 -0.001 0.000 1.454 247 S CA -1.337 56.862 58.200 -0.001 0.000 1.211 247 S CB 0.873 64.072 63.200 -0.001 0.000 1.093 247 S HN 0.060 nan 8.310 nan 0.000 0.472 248 P HA -0.103 nan 4.420 nan 0.000 0.216 248 P C 1.075 178.376 177.300 0.001 0.000 1.150 248 P CA 1.146 64.246 63.100 -0.001 0.000 0.837 248 P CB 0.192 31.891 31.700 -0.002 0.000 0.786 249 K N -0.262 120.140 120.400 0.002 0.000 2.057 249 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 249 K C 2.341 178.945 176.600 0.006 0.000 1.050 249 K CA 1.357 57.646 56.287 0.004 0.000 0.935 249 K CB -0.415 32.087 32.500 0.004 0.000 0.715 249 K HN 0.183 nan 8.250 nan 0.000 0.439 250 Q N 1.090 120.892 119.800 0.004 0.000 2.167 250 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 250 Q C 2.165 178.169 176.000 0.006 0.000 0.970 250 Q CA 1.123 56.929 55.803 0.005 0.000 0.855 250 Q CB 0.013 28.753 28.738 0.003 0.000 0.911 250 Q HN 0.279 nan 8.270 nan 0.000 0.438 251 M N 0.104 119.705 119.600 0.003 0.000 2.080 251 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 251 M C 1.779 178.085 176.300 0.010 0.000 1.068 251 M CA 1.547 56.848 55.300 0.001 0.000 1.109 251 M CB -0.065 32.533 32.600 -0.003 0.000 1.342 251 M HN 0.370 nan 8.290 nan 0.000 0.405 252 L N -0.072 121.158 121.223 0.011 0.000 2.093 252 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 252 L C 2.778 179.663 176.870 0.026 0.000 1.085 252 L CA 1.051 55.902 54.840 0.019 0.000 0.755 252 L CB -1.139 40.928 42.059 0.014 0.000 0.904 252 L HN 0.398 nan 8.230 nan 0.000 0.435 253 A N 0.217 123.050 122.820 0.022 0.000 1.902 253 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 253 A C 2.194 179.800 177.584 0.037 0.000 1.181 253 A CA 1.629 53.682 52.037 0.025 0.000 0.623 253 A CB -0.390 18.621 19.000 0.018 0.000 0.818 253 A HN 0.462 nan 8.150 nan 0.000 0.443 254 E N -0.245 119.975 120.200 0.034 0.000 2.107 254 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 254 E C 1.963 178.613 176.600 0.083 0.000 0.982 254 E CA 0.885 57.313 56.400 0.046 0.000 0.809 254 E CB -0.271 29.440 29.700 0.018 0.000 0.756 254 E HN 0.627 nan 8.360 nan 0.000 0.459 255 L N 0.675 121.941 121.223 0.073 0.000 2.056 255 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 255 L C 2.793 179.749 176.870 0.144 0.000 1.078 255 L CA 1.068 55.978 54.840 0.118 0.000 0.749 255 L CB -0.360 41.746 42.059 0.078 0.000 0.901 255 L HN 0.065 nan 8.230 nan 0.000 0.433 256 R N -0.156 120.398 120.500 0.089 0.000 2.083 256 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 256 R C 2.446 178.786 176.300 0.068 0.000 1.137 256 R CA 1.942 58.084 56.100 0.069 0.000 0.951 256 R CB -0.171 30.154 30.300 0.043 0.000 0.851 256 R HN 0.190 nan 8.270 nan 0.000 0.434 257 S N 0.193 115.937 115.700 0.075 0.000 2.359 257 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 257 S C 1.458 176.107 174.600 0.083 0.000 1.035 257 S CA 1.530 59.769 58.200 0.064 0.000 1.018 257 S CB -0.419 62.823 63.200 0.071 0.000 0.876 257 S HN 0.403 nan 8.310 nan 0.000 0.448 258 F N 2.125 122.064 119.950 -0.018 0.000 2.113 258 F HA -0.063 4.464 4.527 0.000 0.000 0.297 258 F C 2.137 177.892 175.800 -0.074 0.000 1.103 258 F CA 0.938 58.916 58.000 -0.035 0.000 1.248 258 F CB -0.504 38.495 39.000 -0.001 0.000 0.999 258 F HN -0.046 nan 8.300 nan 0.000 0.475 259 V N -0.693 119.234 119.914 0.022 0.000 2.407 259 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 259 V C 2.641 178.605 176.094 -0.217 0.000 1.055 259 V CA 1.904 64.157 62.300 -0.079 0.000 1.049 259 V CB -0.995 30.937 31.823 0.183 0.000 0.662 259 V HN 0.496 nan 8.190 nan 0.000 0.455 260 S N -0.058 115.571 115.700 -0.118 0.000 2.370 260 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 260 S C 2.128 176.604 174.600 -0.206 0.000 1.033 260 S CA 1.748 59.878 58.200 -0.118 0.000 1.011 260 S CB -0.294 62.870 63.200 -0.059 0.000 0.852 260 S HN 0.623 nan 8.310 nan 0.000 0.457 261 A N 1.791 124.453 122.820 -0.263 0.000 1.873 261 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 261 A C 2.299 179.620 177.584 -0.438 0.000 1.186 261 A CA 1.601 53.464 52.037 -0.291 0.000 0.616 261 A CB -0.561 18.284 19.000 -0.259 0.000 0.823 261 A HN 0.556 nan 8.150 nan 0.000 0.442 262 M N -0.565 118.586 119.600 -0.749 0.000 2.132 262 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 262 M C 2.095 177.919 176.300 -0.793 0.000 1.065 262 M CA 1.940 56.638 55.300 -1.004 0.000 1.122 262 M CB -1.035 30.430 32.600 -1.892 0.000 1.365 262 M HN 0.434 nan 8.290 nan 0.000 0.411 263 K N 1.083 121.109 120.400 -0.623 0.000 2.097 263 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 263 K C 1.872 178.380 176.600 -0.154 0.000 1.049 263 K CA 1.690 57.836 56.287 -0.235 0.000 0.933 263 K CB -0.518 31.946 32.500 -0.060 0.000 0.717 263 K HN 0.202 nan 8.250 nan 0.000 0.442 264 A N 0.602 123.319 122.820 -0.172 0.000 1.940 264 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 264 A C 2.318 179.840 177.584 -0.102 0.000 1.176 264 A CA 1.885 53.855 52.037 -0.112 0.000 0.631 264 A CB -0.987 17.948 19.000 -0.108 0.000 0.814 264 A HN 0.432 nan 8.150 nan 0.000 0.446 265 A N 0.142 122.875 122.820 -0.146 0.000 2.172 265 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 265 A C 2.271 179.815 177.584 -0.067 0.000 1.154 265 A CA 1.847 53.818 52.037 -0.111 0.000 0.701 265 A CB -0.675 18.237 19.000 -0.147 0.000 0.789 265 A HN 0.975 nan 8.150 nan 0.000 0.465 266 S N -0.999 114.668 115.700 -0.055 0.000 2.528 266 S HA 0.171 4.641 4.470 -0.000 0.000 0.219 266 S C 1.031 175.634 174.600 0.005 0.000 0.985 266 S CA -0.412 57.786 58.200 -0.003 0.000 0.914 266 S CB 0.005 63.228 63.200 0.039 0.000 0.776 266 S HN 0.561 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.494 120.500 -0.010 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 267 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535