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 3dog_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.606 174.600 0.011 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1 M N 2.318 121.899 119.600 -0.032 0.000 2.404 1 M HA 0.320 4.797 4.480 -0.004 0.000 0.271 1 M C 1.419 177.714 176.300 -0.009 0.000 1.128 1 M CA 0.305 55.598 55.300 -0.011 0.000 0.982 1 M CB -0.354 32.084 32.600 -0.270 0.000 1.445 1 M HN 0.499 nan 8.290 nan 0.000 0.495 2 E N 1.480 121.652 120.200 -0.047 0.000 2.130 2 E HA -0.245 4.103 4.350 -0.004 0.000 0.196 2 E C 1.141 177.673 176.600 -0.113 0.000 0.998 2 E CA 1.487 57.846 56.400 -0.067 0.000 0.806 2 E CB 0.170 29.832 29.700 -0.063 0.000 0.738 2 E HN 0.403 nan 8.360 nan 0.000 0.459 3 N N -0.312 118.262 118.700 -0.210 0.000 2.270 3 N HA -0.045 4.692 4.740 -0.004 0.000 0.181 3 N C -0.115 175.148 175.510 -0.411 0.000 1.016 3 N CA 0.621 53.450 53.050 -0.369 0.000 0.870 3 N CB -0.133 38.011 38.487 -0.572 0.000 0.979 3 N HN 0.058 nan 8.380 nan 0.000 0.431 4 F N 0.673 120.560 119.950 -0.105 0.000 2.384 4 F HA 0.325 4.851 4.527 -0.003 0.000 0.338 4 F C 0.749 176.485 175.800 -0.107 0.000 1.103 4 F CA -0.752 57.184 58.000 -0.107 0.000 1.157 4 F CB 0.923 39.842 39.000 -0.135 0.000 1.167 4 F HN -0.201 nan 8.300 nan 0.000 0.529 5 Q N 3.292 123.154 119.800 0.104 0.000 2.327 5 Q HA 0.303 4.640 4.340 -0.004 0.000 0.270 5 Q C -1.097 174.908 176.000 0.008 0.000 1.022 5 Q CA -0.680 55.135 55.803 0.020 0.000 0.773 5 Q CB 1.132 29.866 28.738 -0.007 0.000 1.251 5 Q HN 0.490 nan 8.270 nan 0.000 0.457 6 K N 2.352 122.731 120.400 -0.035 0.000 2.448 6 K HA 0.113 4.430 4.320 -0.004 0.000 0.278 6 K C 0.031 176.622 176.600 -0.014 0.000 1.009 6 K CA -0.019 56.236 56.287 -0.053 0.000 0.995 6 K CB 0.981 33.385 32.500 -0.161 0.000 0.917 6 K HN 0.509 nan 8.250 nan 0.000 0.481 7 V N 1.849 121.771 119.914 0.015 0.000 2.854 7 V HA -0.007 4.111 4.120 -0.004 0.000 0.236 7 V C 0.206 176.326 176.094 0.043 0.000 1.157 7 V CA 0.807 63.111 62.300 0.007 0.000 1.187 7 V CB 0.123 31.922 31.823 -0.039 0.000 0.949 7 V HN 0.956 nan 8.190 nan 0.000 0.488 8 E N -0.339 119.916 120.200 0.092 0.000 2.423 8 E HA 0.359 4.707 4.350 -0.004 0.000 0.280 8 E C -1.172 175.543 176.600 0.192 0.000 1.030 8 E CA -0.894 55.575 56.400 0.116 0.000 0.812 8 E CB 1.988 31.725 29.700 0.061 0.000 1.313 8 E HN 0.030 nan 8.360 nan 0.000 0.456 9 K N 1.821 122.295 120.400 0.124 0.000 2.276 9 K HA 0.276 4.594 4.320 -0.004 0.000 0.283 9 K C 0.296 176.851 176.600 -0.075 0.000 1.044 9 K CA -0.224 56.028 56.287 -0.060 0.000 0.944 9 K CB 0.723 33.162 32.500 -0.101 0.000 1.012 9 K HN 0.597 nan 8.250 nan 0.000 0.472 10 I N 2.171 122.662 120.570 -0.133 0.000 2.731 10 I HA 0.089 4.256 4.170 -0.004 0.000 0.260 10 I C 1.122 177.176 176.117 -0.104 0.000 1.138 10 I CA 0.763 62.026 61.300 -0.062 0.000 1.461 10 I CB 0.347 38.339 38.000 -0.013 0.000 1.128 10 I HN 0.954 nan 8.210 nan 0.000 0.438 11 G N 0.556 109.249 108.800 -0.178 0.000 2.332 11 G HA2 0.047 4.004 3.960 -0.004 0.000 0.265 11 G HA3 0.047 4.004 3.960 -0.004 0.000 0.265 11 G C -1.418 173.373 174.900 -0.182 0.000 1.329 11 G CA -0.777 44.230 45.100 -0.155 0.000 0.949 11 G HN 0.099 nan 8.290 nan 0.000 0.476 12 E N -0.070 120.045 120.200 -0.142 0.000 2.244 12 E HA 0.527 4.875 4.350 -0.004 0.000 0.260 12 E C 0.498 177.023 176.600 -0.125 0.000 0.884 12 E CA -0.357 55.960 56.400 -0.138 0.000 0.777 12 E CB 1.935 31.573 29.700 -0.105 0.000 1.197 12 E HN 0.803 nan 8.360 nan 0.000 0.416 13 G N 0.645 109.349 108.800 -0.159 0.000 2.546 13 G HA2 0.006 3.963 3.960 -0.004 0.000 0.239 13 G HA3 0.006 3.963 3.960 -0.004 0.000 0.239 13 G C 1.172 176.022 174.900 -0.084 0.000 1.476 13 G CA 0.411 45.425 45.100 -0.143 0.000 1.064 13 G HN 0.528 nan 8.290 nan 0.000 0.561 14 T N -2.639 111.896 114.554 -0.033 0.000 2.833 14 T HA 0.016 4.364 4.350 -0.004 0.000 0.269 14 T C 0.619 175.420 174.700 0.167 0.000 1.054 14 T CA 1.574 63.717 62.100 0.070 0.000 1.135 14 T CB -0.545 68.393 68.868 0.118 0.000 0.869 14 T HN 0.801 nan 8.240 nan 0.000 0.466 15 Y N -1.687 118.599 120.300 -0.024 0.000 2.597 15 Y HA 0.622 5.170 4.550 -0.004 0.000 0.340 15 Y C 0.381 176.268 175.900 -0.021 0.000 1.097 15 Y CA -1.117 56.972 58.100 -0.018 0.000 1.037 15 Y CB 1.070 39.526 38.460 -0.007 0.000 1.305 15 Y HN 0.427 nan 8.280 nan 0.000 0.463 16 G N 0.317 109.106 108.800 -0.018 0.000 2.750 16 G HA2 0.028 3.985 3.960 -0.004 0.000 0.228 16 G HA3 0.028 3.985 3.960 -0.004 0.000 0.228 16 G C -1.729 173.085 174.900 -0.142 0.000 1.367 16 G CA -0.399 44.640 45.100 -0.101 0.000 0.871 16 G HN 1.281 nan 8.290 nan 0.000 0.560 17 V N -0.489 119.348 119.914 -0.128 0.000 2.656 17 V HA 0.627 4.744 4.120 -0.004 0.000 0.307 17 V C 0.346 176.319 176.094 -0.203 0.000 1.051 17 V CA -0.718 61.475 62.300 -0.178 0.000 0.893 17 V CB 1.811 33.543 31.823 -0.152 0.000 0.999 17 V HN 0.996 nan 8.190 nan 0.000 0.426 18 V N 4.681 124.415 119.914 -0.301 0.000 2.435 18 V HA 0.555 4.672 4.120 -0.004 0.000 0.290 18 V C -1.085 174.807 176.094 -0.336 0.000 1.030 18 V CA -0.639 61.538 62.300 -0.205 0.000 0.881 18 V CB 1.463 33.193 31.823 -0.154 0.000 0.983 18 V HN 0.763 nan 8.190 nan 0.000 0.445 19 Y N 2.211 122.527 120.300 0.026 0.000 2.462 19 Y HA 0.483 5.031 4.550 -0.004 0.000 0.346 19 Y C 0.229 176.149 175.900 0.034 0.000 0.976 19 Y CA -0.877 57.241 58.100 0.029 0.000 1.044 19 Y CB 1.919 40.397 38.460 0.030 0.000 1.230 19 Y HN 0.489 nan 8.280 nan 0.000 0.455 20 K N 2.039 122.547 120.400 0.180 0.000 2.298 20 K HA 0.753 5.071 4.320 -0.004 0.000 0.280 20 K C -0.985 175.626 176.600 0.019 0.000 1.032 20 K CA -0.092 56.215 56.287 0.034 0.000 0.958 20 K CB 0.426 32.866 32.500 -0.099 0.000 0.978 20 K HN 0.813 nan 8.250 nan 0.000 0.472 21 A N 3.729 126.529 122.820 -0.033 0.000 2.594 21 A HA 0.574 4.891 4.320 -0.004 0.000 0.291 21 A C -1.550 176.044 177.584 0.016 0.000 1.105 21 A CA -1.022 51.018 52.037 0.005 0.000 0.694 21 A CB 1.326 20.343 19.000 0.028 0.000 1.291 21 A HN 0.900 nan 8.150 nan 0.000 0.410 22 R N 1.474 122.010 120.500 0.061 0.000 2.621 22 R HA 0.466 4.803 4.340 -0.004 0.000 0.292 22 R C -1.184 175.175 176.300 0.098 0.000 0.969 22 R CA -0.667 55.468 56.100 0.057 0.000 0.887 22 R CB 1.372 31.664 30.300 -0.014 0.000 1.180 22 R HN 0.633 nan 8.270 nan 0.000 0.450 23 N N 3.251 121.995 118.700 0.073 0.000 2.416 23 N HA 0.009 4.747 4.740 -0.004 0.000 0.265 23 N C -0.027 175.411 175.510 -0.121 0.000 1.195 23 N CA 0.191 53.168 53.050 -0.122 0.000 0.943 23 N CB 1.131 39.543 38.487 -0.126 0.000 1.115 23 N HN 0.704 nan 8.380 nan 0.000 0.481 24 K N 3.032 123.338 120.400 -0.156 0.000 2.209 24 K HA -0.047 4.270 4.320 -0.004 0.000 0.204 24 K C 1.450 177.988 176.600 -0.103 0.000 1.048 24 K CA 0.958 57.180 56.287 -0.108 0.000 0.940 24 K CB 0.312 32.748 32.500 -0.106 0.000 0.729 24 K HN 0.544 nan 8.250 nan 0.000 0.451 25 L N -0.089 121.053 121.223 -0.136 0.000 2.168 25 L HA -0.074 4.263 4.340 -0.004 0.000 0.203 25 L C 2.499 179.321 176.870 -0.080 0.000 1.078 25 L CA 1.270 56.045 54.840 -0.108 0.000 0.780 25 L CB -0.296 41.686 42.059 -0.129 0.000 0.939 25 L HN 0.277 nan 8.230 nan 0.000 0.451 26 T N -4.630 109.875 114.554 -0.082 0.000 3.037 26 T HA 0.213 4.561 4.350 -0.004 0.000 0.252 26 T C 1.512 176.194 174.700 -0.030 0.000 1.073 26 T CA 0.613 62.684 62.100 -0.048 0.000 1.091 26 T CB 0.736 69.580 68.868 -0.039 0.000 0.935 26 T HN 0.408 nan 8.240 nan 0.000 0.488 27 G N 1.426 110.205 108.800 -0.034 0.000 2.199 27 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.254 27 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.254 27 G C -0.116 174.783 174.900 -0.002 0.000 0.982 27 G CA 0.242 45.330 45.100 -0.019 0.000 0.632 27 G HN 0.876 nan 8.290 nan 0.000 0.529 28 E N 0.658 120.865 120.200 0.012 0.000 2.376 28 E HA 0.379 4.726 4.350 -0.004 0.000 0.266 28 E C 0.254 176.880 176.600 0.044 0.000 1.009 28 E CA -0.361 56.062 56.400 0.039 0.000 0.902 28 E CB 0.658 30.395 29.700 0.060 0.000 0.972 28 E HN 0.157 nan 8.360 nan 0.000 0.439 29 V N 6.198 126.124 119.914 0.020 0.000 2.406 29 V HA 0.223 4.340 4.120 -0.004 0.000 0.272 29 V C 0.369 176.486 176.094 0.037 0.000 1.043 29 V CA -0.324 61.947 62.300 -0.048 0.000 0.915 29 V CB 0.746 32.445 31.823 -0.207 0.000 0.988 29 V HN 0.557 nan 8.190 nan 0.000 0.466 30 V N 2.336 122.278 119.914 0.048 0.000 3.158 30 V HA 1.052 5.170 4.120 -0.004 0.000 0.315 30 V C -0.117 176.064 176.094 0.146 0.000 1.148 30 V CA -0.997 61.378 62.300 0.125 0.000 1.042 30 V CB 2.074 33.949 31.823 0.087 0.000 1.101 30 V HN 0.986 nan 8.190 nan 0.000 0.448 31 A N 2.098 125.046 122.820 0.212 0.000 2.318 31 A HA 0.853 5.171 4.320 -0.004 0.000 0.317 31 A C -0.785 176.912 177.584 0.188 0.000 1.159 31 A CA -0.670 51.497 52.037 0.216 0.000 0.799 31 A CB 0.804 19.940 19.000 0.227 0.000 1.194 31 A HN 0.952 nan 8.150 nan 0.000 0.479 32 L N 2.280 123.594 121.223 0.152 0.000 2.272 32 L HA 0.436 4.773 4.340 -0.004 0.000 0.289 32 L C 0.364 177.363 176.870 0.216 0.000 1.032 32 L CA -0.407 54.525 54.840 0.154 0.000 0.810 32 L CB 1.437 43.560 42.059 0.106 0.000 1.205 32 L HN 0.714 nan 8.230 nan 0.000 0.422 33 K N 4.453 124.987 120.400 0.223 0.000 2.263 33 K HA 0.163 4.480 4.320 -0.004 0.000 0.282 33 K C -0.321 176.311 176.600 0.054 0.000 1.089 33 K CA -0.544 55.809 56.287 0.110 0.000 0.907 33 K CB 0.554 33.143 32.500 0.149 0.000 1.148 33 K HN 0.306 nan 8.250 nan 0.000 0.470 34 K N 5.955 126.363 120.400 0.014 0.000 2.227 34 K HA 0.237 4.555 4.320 -0.004 0.000 0.280 34 K C -1.018 175.497 176.600 -0.142 0.000 1.041 34 K CA -0.347 55.841 56.287 -0.165 0.000 0.905 34 K CB 0.536 32.998 32.500 -0.063 0.000 1.068 34 K HN 0.579 nan 8.250 nan 0.000 0.470 35 I N 4.327 124.790 120.570 -0.178 0.000 2.410 35 I HA 0.323 4.490 4.170 -0.004 0.000 0.286 35 I C 0.127 176.199 176.117 -0.075 0.000 1.009 35 I CA -0.761 60.516 61.300 -0.037 0.000 1.111 35 I CB 1.845 39.897 38.000 0.087 0.000 1.262 35 I HN 0.470 nan 8.210 nan 0.000 0.443 36 R N 6.367 126.847 120.500 -0.035 0.000 2.410 36 R HA 0.718 5.056 4.340 -0.004 0.000 0.288 36 R C -1.379 174.920 176.300 -0.001 0.000 1.051 36 R CA -0.298 55.785 56.100 -0.028 0.000 1.021 36 R CB 0.736 31.028 30.300 -0.014 0.000 1.032 36 R HN 0.564 nan 8.270 nan 0.000 0.481 37 L N 3.283 124.506 121.223 0.000 0.000 2.385 37 L HA 0.425 4.762 4.340 -0.004 0.000 0.273 37 L C -0.291 176.586 176.870 0.011 0.000 0.990 37 L CA -0.713 54.133 54.840 0.010 0.000 0.821 37 L CB 2.038 44.107 42.059 0.017 0.000 1.279 37 L HN 0.783 nan 8.230 nan 0.000 0.412 38 D N 0.722 121.128 120.400 0.011 0.000 3.142 38 D HA -0.135 4.503 4.640 -0.004 0.000 0.211 38 D C 0.744 177.049 176.300 0.009 0.000 1.061 38 D CA 0.956 54.962 54.000 0.009 0.000 0.923 38 D CB -0.221 40.584 40.800 0.008 0.000 1.074 38 D HN 0.784 nan 8.370 nan 0.000 0.443 39 T N -0.445 114.115 114.554 0.011 0.000 3.081 39 T HA 0.024 4.372 4.350 -0.004 0.000 0.255 39 T C 1.545 176.250 174.700 0.008 0.000 1.113 39 T CA 0.817 62.923 62.100 0.011 0.000 1.082 39 T CB 0.296 69.172 68.868 0.013 0.000 0.939 39 T HN 0.135 nan 8.240 nan 0.000 0.506 40 E N 0.586 120.791 120.200 0.008 0.000 2.413 40 E HA 0.103 4.451 4.350 -0.004 0.000 0.203 40 E C 1.623 178.226 176.600 0.005 0.000 0.957 40 E CA 0.332 56.736 56.400 0.006 0.000 0.950 40 E CB 0.438 30.142 29.700 0.007 0.000 0.957 40 E HN 0.539 nan 8.360 nan 0.000 0.497 41 T N -1.891 112.666 114.554 0.005 0.000 3.030 41 T HA 0.375 4.722 4.350 -0.004 0.000 0.274 41 T C 0.713 175.415 174.700 0.004 0.000 1.187 41 T CA -0.415 61.687 62.100 0.004 0.000 0.949 41 T CB 0.571 69.442 68.868 0.004 0.000 2.268 41 T HN -0.232 nan 8.240 nan 0.000 0.554 42 E N -0.986 119.215 120.200 0.002 0.000 2.560 42 E HA 0.307 4.655 4.350 -0.004 0.000 0.190 42 E C 0.609 177.207 176.600 -0.002 0.000 0.956 42 E CA 0.831 57.231 56.400 0.000 0.000 1.515 42 E CB 0.769 30.469 29.700 -0.000 0.000 1.930 42 E HN 1.180 nan 8.360 nan 0.000 0.939 43 G N 0.581 109.381 108.800 0.001 0.000 2.545 43 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 43 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 43 G C -0.480 174.420 174.900 -0.001 0.000 1.314 43 G CA -0.375 44.726 45.100 0.001 0.000 0.906 43 G HN 0.139 nan 8.290 nan 0.000 0.563 44 V N 3.560 123.473 119.914 -0.001 0.000 2.470 44 V HA 0.408 4.525 4.120 -0.004 0.000 0.276 44 V C -1.062 175.011 176.094 -0.034 0.000 1.040 44 V CA -0.337 61.959 62.300 -0.007 0.000 1.008 44 V CB 0.892 32.718 31.823 0.006 0.000 0.990 44 V HN 0.711 nan 8.190 nan 0.000 0.477 45 P HA 0.087 nan 4.420 nan 0.000 0.268 45 P C 0.922 178.133 177.300 -0.148 0.000 1.205 45 P CA -0.038 63.000 63.100 -0.104 0.000 0.771 45 P CB 0.854 32.471 31.700 -0.138 0.000 0.858 46 S N 1.336 116.965 115.700 -0.120 0.000 2.419 46 S HA -0.183 4.285 4.470 -0.004 0.000 0.233 46 S C 1.699 176.197 174.600 -0.170 0.000 1.016 46 S CA 1.727 59.862 58.200 -0.109 0.000 0.974 46 S CB -1.713 61.447 63.200 -0.066 0.000 0.786 46 S HN 0.653 nan 8.310 nan 0.000 0.492 47 T N 0.451 114.834 114.554 -0.286 0.000 2.746 47 T HA 0.099 4.446 4.350 -0.004 0.000 0.267 47 T C 1.998 176.324 174.700 -0.623 0.000 1.039 47 T CA 1.101 62.933 62.100 -0.446 0.000 1.142 47 T CB -0.907 67.583 68.868 -0.630 0.000 0.866 47 T HN 0.556 nan 8.240 nan 0.000 0.444 48 A N 1.729 124.117 122.820 -0.720 0.000 1.855 48 A HA 0.145 4.462 4.320 -0.004 0.000 0.215 48 A C 2.419 179.943 177.584 -0.099 0.000 1.191 48 A CA 1.336 53.155 52.037 -0.363 0.000 0.613 48 A CB -0.918 17.981 19.000 -0.169 0.000 0.829 48 A HN 0.548 nan 8.150 nan 0.000 0.442 49 I N -0.720 119.791 120.570 -0.099 0.000 2.151 49 I HA -0.338 3.829 4.170 -0.004 0.000 0.243 49 I C 2.856 178.960 176.117 -0.023 0.000 1.080 49 I CA 1.749 63.025 61.300 -0.040 0.000 1.339 49 I CB -0.322 37.654 38.000 -0.040 0.000 1.039 49 I HN 0.303 nan 8.210 nan 0.000 0.409 50 R N 0.251 120.729 120.500 -0.037 0.000 2.062 50 R HA -0.196 4.142 4.340 -0.004 0.000 0.231 50 R C 2.302 178.631 176.300 0.048 0.000 1.136 50 R CA 1.676 57.776 56.100 -0.001 0.000 0.948 50 R CB -0.367 29.927 30.300 -0.010 0.000 0.845 50 R HN 0.399 nan 8.270 nan 0.000 0.430 51 E N 1.045 121.295 120.200 0.083 0.000 2.058 51 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 51 E C 1.868 178.533 176.600 0.108 0.000 0.997 51 E CA 1.449 57.958 56.400 0.180 0.000 0.801 51 E CB -0.072 29.831 29.700 0.338 0.000 0.746 51 E HN 0.276 nan 8.360 nan 0.000 0.450 52 I N 1.093 121.711 120.570 0.080 0.000 2.163 52 I HA -0.271 3.896 4.170 -0.004 0.000 0.240 52 I C 2.753 178.867 176.117 -0.005 0.000 1.081 52 I CA 1.325 62.640 61.300 0.024 0.000 1.353 52 I CB -0.479 37.530 38.000 0.015 0.000 1.054 52 I HN 0.212 nan 8.210 nan 0.000 0.407 53 S N 1.484 117.186 115.700 0.003 0.000 2.370 53 S HA -0.152 4.316 4.470 -0.004 0.000 0.226 53 S C 1.987 176.578 174.600 -0.014 0.000 1.033 53 S CA 1.142 59.340 58.200 -0.004 0.000 1.011 53 S CB -0.931 62.269 63.200 -0.001 0.000 0.852 53 S HN 0.398 nan 8.310 nan 0.000 0.457 54 L N -0.197 121.020 121.223 -0.010 0.000 2.068 54 L HA 0.091 4.429 4.340 -0.004 0.000 0.204 54 L C 2.520 179.330 176.870 -0.099 0.000 1.076 54 L CA 0.597 55.422 54.840 -0.024 0.000 0.753 54 L CB -0.534 41.546 42.059 0.035 0.000 0.910 54 L HN 0.271 nan 8.230 nan 0.000 0.439 55 L N 0.045 121.180 121.223 -0.146 0.000 2.275 55 L HA -0.134 4.203 4.340 -0.004 0.000 0.215 55 L C 2.420 179.213 176.870 -0.128 0.000 1.119 55 L CA 1.568 56.277 54.840 -0.219 0.000 0.790 55 L CB -0.657 41.295 42.059 -0.178 0.000 0.919 55 L HN 0.125 nan 8.230 nan 0.000 0.443 56 K N -0.765 119.584 120.400 -0.085 0.000 2.097 56 K HA -0.157 4.160 4.320 -0.004 0.000 0.205 56 K C 1.909 178.484 176.600 -0.042 0.000 1.050 56 K CA 1.317 57.567 56.287 -0.062 0.000 0.938 56 K CB 0.034 32.508 32.500 -0.043 0.000 0.718 56 K HN 0.430 nan 8.250 nan 0.000 0.442 57 E N 0.625 120.804 120.200 -0.036 0.000 2.028 57 E HA -0.068 4.279 4.350 -0.004 0.000 0.190 57 E C 0.213 176.813 176.600 -0.001 0.000 0.984 57 E CA 0.477 56.870 56.400 -0.012 0.000 0.800 57 E CB 0.036 29.732 29.700 -0.007 0.000 0.758 57 E HN 0.155 nan 8.360 nan 0.000 0.448 58 L N 2.553 123.761 121.223 -0.025 0.000 2.407 58 L HA 0.106 4.444 4.340 -0.004 0.000 0.282 58 L C 0.181 177.040 176.870 -0.018 0.000 1.110 58 L CA 0.054 54.921 54.840 0.045 0.000 0.863 58 L CB -0.038 42.011 42.059 -0.016 0.000 1.207 58 L HN 0.072 nan 8.230 nan 0.000 0.454 59 N N 3.061 121.754 118.700 -0.012 0.000 2.569 59 N HA 0.266 5.004 4.740 -0.004 0.000 0.254 59 N C -1.413 173.892 175.510 -0.341 0.000 1.004 59 N CA -0.580 52.393 53.050 -0.128 0.000 0.904 59 N CB 0.776 39.228 38.487 -0.058 0.000 1.165 59 N HN 0.591 nan 8.380 nan 0.000 0.513 60 H N 2.692 121.468 119.070 -0.490 0.000 2.974 60 H HA 0.332 4.885 4.556 -0.004 0.000 0.366 60 H C -1.862 173.277 175.328 -0.315 0.000 1.155 60 H CA -1.209 54.470 56.048 -0.615 0.000 1.186 60 H CB 1.991 31.167 29.762 -0.977 0.000 1.799 60 H HN 0.283 nan 8.280 nan 0.000 0.541 61 P HA -0.140 nan 4.420 nan 0.000 0.218 61 P C -0.229 176.991 177.300 -0.133 0.000 1.146 61 P CA 1.395 64.296 63.100 -0.330 0.000 0.813 61 P CB 0.263 31.731 31.700 -0.387 0.000 0.778 62 N N -1.137 117.596 118.700 0.056 0.000 2.238 62 N HA 0.237 4.975 4.740 -0.004 0.000 0.222 62 N C 0.013 175.579 175.510 0.093 0.000 1.133 62 N CA -0.181 52.935 53.050 0.110 0.000 0.854 62 N CB 0.287 38.854 38.487 0.134 0.000 1.041 62 N HN 0.146 nan 8.380 nan 0.000 0.510 63 I N 0.662 121.277 120.570 0.075 0.000 2.465 63 I HA 0.198 4.365 4.170 -0.004 0.000 0.291 63 I C -0.057 176.079 176.117 0.032 0.000 1.014 63 I CA -1.081 60.262 61.300 0.073 0.000 1.093 63 I CB 2.191 40.213 38.000 0.036 0.000 1.267 63 I HN -0.184 nan 8.210 nan 0.000 0.431 64 V N 6.839 126.793 119.914 0.068 0.000 2.720 64 V HA -0.049 4.068 4.120 -0.004 0.000 0.307 64 V C 0.356 176.516 176.094 0.109 0.000 1.071 64 V CA 0.463 62.805 62.300 0.070 0.000 1.199 64 V CB 0.790 32.639 31.823 0.043 0.000 0.900 64 V HN 0.714 nan 8.190 nan 0.000 0.494 65 K N 5.563 126.037 120.400 0.124 0.000 2.248 65 K HA 0.388 4.706 4.320 -0.004 0.000 0.281 65 K C -0.773 175.890 176.600 0.105 0.000 1.054 65 K CA -0.779 55.553 56.287 0.076 0.000 0.903 65 K CB 1.065 33.579 32.500 0.024 0.000 1.077 65 K HN 0.628 nan 8.250 nan 0.000 0.474 66 L N 6.466 127.661 121.223 -0.047 0.000 2.278 66 L HA 0.165 4.502 4.340 -0.004 0.000 0.287 66 L C 0.231 176.961 176.870 -0.233 0.000 1.072 66 L CA 0.366 54.996 54.840 -0.350 0.000 0.819 66 L CB 0.611 42.438 42.059 -0.388 0.000 1.176 66 L HN 0.836 nan 8.230 nan 0.000 0.435 67 L N 2.731 123.810 121.223 -0.239 0.000 2.221 67 L HA 0.308 4.646 4.340 -0.004 0.000 0.202 67 L C 0.080 176.884 176.870 -0.109 0.000 1.074 67 L CA 0.405 55.176 54.840 -0.116 0.000 0.795 67 L CB 0.022 42.051 42.059 -0.050 0.000 0.960 67 L HN 0.630 nan 8.230 nan 0.000 0.458 68 D N -1.942 118.363 120.400 -0.159 0.000 2.609 68 D HA 0.392 5.029 4.640 -0.004 0.000 0.239 68 D C -1.419 174.783 176.300 -0.163 0.000 1.229 68 D CA -0.216 53.718 54.000 -0.110 0.000 0.808 68 D CB 2.847 43.629 40.800 -0.030 0.000 1.448 68 D HN -0.344 nan 8.370 nan 0.000 0.433 69 V N 2.912 122.746 119.914 -0.133 0.000 2.407 69 V HA 0.504 4.622 4.120 -0.004 0.000 0.291 69 V C -0.089 175.880 176.094 -0.210 0.000 1.018 69 V CA -0.573 61.613 62.300 -0.190 0.000 0.842 69 V CB 1.283 32.979 31.823 -0.212 0.000 0.996 69 V HN 0.427 nan 8.190 nan 0.000 0.426 70 I N 4.726 125.201 120.570 -0.158 0.000 2.355 70 I HA 0.450 4.618 4.170 -0.004 0.000 0.288 70 I C -0.200 175.880 176.117 -0.061 0.000 0.999 70 I CA -0.446 60.818 61.300 -0.061 0.000 1.163 70 I CB 1.189 39.212 38.000 0.037 0.000 1.316 70 I HN 0.636 nan 8.210 nan 0.000 0.454 71 H N 3.247 122.373 119.070 0.093 0.000 2.482 71 H HA 0.621 5.174 4.556 -0.005 0.000 0.344 71 H C 0.335 175.723 175.328 0.101 0.000 1.151 71 H CA -0.283 55.815 56.048 0.084 0.000 1.300 71 H CB 1.339 31.131 29.762 0.050 0.000 1.494 71 H HN 0.635 nan 8.280 nan 0.000 0.542 72 T N -1.925 112.762 114.554 0.221 0.000 2.716 72 T HA 0.216 4.563 4.350 -0.004 0.000 0.286 72 T C 0.870 175.641 174.700 0.118 0.000 1.052 72 T CA -0.979 61.214 62.100 0.156 0.000 1.024 72 T CB 1.527 70.486 68.868 0.151 0.000 1.349 72 T HN 0.589 nan 8.240 nan 0.000 0.525 73 E N 0.117 120.365 120.200 0.080 0.000 2.152 73 E HA -0.050 4.298 4.350 -0.004 0.000 0.192 73 E C 1.028 177.658 176.600 0.050 0.000 0.983 73 E CA 1.140 57.574 56.400 0.056 0.000 0.818 73 E CB -0.038 29.686 29.700 0.040 0.000 0.758 73 E HN 0.589 nan 8.360 nan 0.000 0.467 74 N N -0.799 117.933 118.700 0.053 0.000 2.257 74 N HA 0.053 4.791 4.740 -0.004 0.000 0.200 74 N C -0.367 175.154 175.510 0.018 0.000 1.163 74 N CA 0.041 53.112 53.050 0.035 0.000 0.891 74 N CB 0.887 39.393 38.487 0.032 0.000 1.067 74 N HN -0.204 nan 8.380 nan 0.000 0.497 75 K N 0.569 120.985 120.400 0.026 0.000 2.371 75 K HA 0.523 4.840 4.320 -0.004 0.000 0.251 75 K C -1.849 174.721 176.600 -0.050 0.000 0.934 75 K CA -0.624 55.626 56.287 -0.061 0.000 0.798 75 K CB 1.862 34.312 32.500 -0.082 0.000 1.204 75 K HN -0.156 nan 8.250 nan 0.000 0.427 76 L N 4.073 125.208 121.223 -0.146 0.000 2.325 76 L HA 0.473 4.810 4.340 -0.004 0.000 0.281 76 L C -1.735 175.021 176.870 -0.189 0.000 1.004 76 L CA -0.316 54.471 54.840 -0.089 0.000 0.823 76 L CB 0.849 42.891 42.059 -0.028 0.000 1.236 76 L HN 0.598 nan 8.230 nan 0.000 0.415 77 Y N 5.401 125.667 120.300 -0.056 0.000 2.356 77 Y HA 0.485 5.033 4.550 -0.003 0.000 0.334 77 Y C -0.361 175.467 175.900 -0.120 0.000 0.958 77 Y CA -0.652 57.406 58.100 -0.069 0.000 1.196 77 Y CB 1.226 39.630 38.460 -0.093 0.000 1.137 77 Y HN 0.327 nan 8.280 nan 0.000 0.485 78 L N 4.850 126.095 121.223 0.038 0.000 2.290 78 L HA 0.443 4.780 4.340 -0.004 0.000 0.284 78 L C -0.476 176.307 176.870 -0.144 0.000 1.078 78 L CA -0.985 53.791 54.840 -0.108 0.000 0.815 78 L CB 0.647 42.657 42.059 -0.081 0.000 1.162 78 L HN 0.279 nan 8.230 nan 0.000 0.435 79 V N 4.000 123.745 119.914 -0.282 0.000 2.364 79 V HA 0.376 4.494 4.120 -0.004 0.000 0.272 79 V C -0.141 175.766 176.094 -0.311 0.000 1.036 79 V CA -0.198 61.955 62.300 -0.244 0.000 0.880 79 V CB 0.821 32.506 31.823 -0.230 0.000 0.991 79 V HN 0.409 nan 8.190 nan 0.000 0.460 80 F N 2.217 122.144 119.950 -0.039 0.000 2.523 80 F HA 0.465 4.990 4.527 -0.004 0.000 0.329 80 F C 0.768 176.578 175.800 0.016 0.000 1.061 80 F CA -0.933 57.060 58.000 -0.012 0.000 0.967 80 F CB 1.476 40.469 39.000 -0.012 0.000 1.218 80 F HN 0.622 nan 8.300 nan 0.000 0.480 81 E N 1.449 121.796 120.200 0.245 0.000 2.392 81 E HA 0.082 4.429 4.350 -0.004 0.000 0.264 81 E C -1.148 175.555 176.600 0.173 0.000 1.024 81 E CA -0.397 56.104 56.400 0.168 0.000 0.903 81 E CB 0.788 30.553 29.700 0.108 0.000 0.963 81 E HN 0.470 nan 8.360 nan 0.000 0.432 82 F N 3.682 123.630 119.950 -0.002 0.000 2.412 82 F HA 0.365 4.889 4.527 -0.004 0.000 0.348 82 F C -1.234 174.477 175.800 -0.148 0.000 1.102 82 F CA -0.572 57.380 58.000 -0.080 0.000 1.196 82 F CB 0.552 39.483 39.000 -0.116 0.000 1.144 82 F HN 0.417 nan 8.300 nan 0.000 0.541 83 L N 5.921 126.551 121.223 -0.987 0.000 2.354 83 L HA 0.338 4.675 4.340 -0.004 0.000 0.269 83 L C 0.448 176.552 176.870 -1.277 0.000 1.005 83 L CA -0.472 53.871 54.840 -0.828 0.000 0.819 83 L CB 1.816 43.661 42.059 -0.356 0.000 1.311 83 L HN 0.641 nan 8.230 nan 0.000 0.423 84 H N -0.366 118.335 119.070 -0.615 0.000 2.395 84 H HA 0.041 4.594 4.556 -0.004 0.000 0.299 84 H C 0.071 175.279 175.328 -0.201 0.000 1.070 84 H CA 0.988 56.840 56.048 -0.326 0.000 1.356 84 H CB 0.138 29.882 29.762 -0.029 0.000 1.401 84 H HN 0.597 nan 8.280 nan 0.000 0.524 85 Q N 0.141 119.888 119.800 -0.088 0.000 2.737 85 Q HA 0.252 4.589 4.340 -0.004 0.000 0.307 85 Q C -1.725 174.208 176.000 -0.111 0.000 0.905 85 Q CA -1.085 54.672 55.803 -0.077 0.000 0.753 85 Q CB 1.697 30.449 28.738 0.024 0.000 1.463 85 Q HN 0.187 nan 8.270 nan 0.000 0.455 86 D N -0.093 120.266 120.400 -0.068 0.000 2.268 86 D HA 0.260 4.897 4.640 -0.004 0.000 0.249 86 D C 0.530 176.822 176.300 -0.014 0.000 1.008 86 D CA -0.845 53.108 54.000 -0.079 0.000 0.939 86 D CB 1.208 41.962 40.800 -0.077 0.000 1.170 86 D HN 0.483 nan 8.370 nan 0.000 0.468 87 L N 0.534 121.731 121.223 -0.044 0.000 2.127 87 L HA -0.137 4.200 4.340 -0.004 0.000 0.211 87 L C 1.977 178.926 176.870 0.131 0.000 1.089 87 L CA 1.775 56.644 54.840 0.049 0.000 0.757 87 L CB -0.652 41.394 42.059 -0.022 0.000 0.899 87 L HN 0.498 nan 8.230 nan 0.000 0.434 88 K N 0.094 120.533 120.400 0.066 0.000 2.026 88 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 88 K C 2.144 178.796 176.600 0.088 0.000 1.048 88 K CA 1.675 58.009 56.287 0.078 0.000 0.929 88 K CB -0.116 32.412 32.500 0.047 0.000 0.713 88 K HN 0.366 nan 8.250 nan 0.000 0.439 89 K N -0.631 119.818 120.400 0.083 0.000 2.148 89 K HA -0.126 4.191 4.320 -0.004 0.000 0.204 89 K C 2.066 178.740 176.600 0.122 0.000 1.050 89 K CA 1.102 57.439 56.287 0.083 0.000 0.942 89 K CB -0.240 32.301 32.500 0.070 0.000 0.724 89 K HN 0.054 nan 8.250 nan 0.000 0.446 90 F N 1.518 121.478 119.950 0.017 0.000 2.146 90 F HA -0.120 4.405 4.527 -0.004 0.000 0.298 90 F C 1.961 177.799 175.800 0.063 0.000 1.096 90 F CA 1.416 59.438 58.000 0.036 0.000 1.275 90 F CB -0.079 38.954 39.000 0.055 0.000 1.008 90 F HN -0.088 nan 8.300 nan 0.000 0.480 91 M N -0.200 119.414 119.600 0.024 0.000 2.132 91 M HA -0.202 4.276 4.480 -0.004 0.000 0.263 91 M C 1.767 178.023 176.300 -0.074 0.000 1.065 91 M CA 1.716 56.983 55.300 -0.054 0.000 1.122 91 M CB -0.591 32.049 32.600 0.067 0.000 1.365 91 M HN 0.008 nan 8.290 nan 0.000 0.411 92 D N 0.627 121.016 120.400 -0.019 0.000 2.144 92 D HA -0.082 4.556 4.640 -0.004 0.000 0.199 92 D C 1.950 178.222 176.300 -0.047 0.000 0.984 92 D CA 1.541 55.533 54.000 -0.014 0.000 0.834 92 D CB -0.147 40.664 40.800 0.018 0.000 0.955 92 D HN 0.330 nan 8.370 nan 0.000 0.465 93 A N 0.041 122.816 122.820 -0.076 0.000 2.067 93 A HA -0.053 4.264 4.320 -0.004 0.000 0.219 93 A C 1.997 179.488 177.584 -0.156 0.000 1.158 93 A CA 1.055 53.033 52.037 -0.099 0.000 0.661 93 A CB 0.008 18.957 19.000 -0.085 0.000 0.801 93 A HN 0.087 nan 8.150 nan 0.000 0.452 94 S N -0.707 114.855 115.700 -0.229 0.000 2.574 94 S HA 0.455 4.923 4.470 -0.004 0.000 0.242 94 S C 1.555 176.098 174.600 -0.095 0.000 0.982 94 S CA 0.236 58.324 58.200 -0.186 0.000 0.977 94 S CB 0.324 63.316 63.200 -0.347 0.000 0.814 94 S HN 0.691 nan 8.310 nan 0.000 0.464 95 A N 1.471 124.250 122.820 -0.069 0.000 1.902 95 A HA 0.005 4.322 4.320 -0.004 0.000 0.217 95 A C 1.818 179.383 177.584 -0.032 0.000 1.181 95 A CA 1.215 53.227 52.037 -0.042 0.000 0.623 95 A CB -0.356 18.627 19.000 -0.028 0.000 0.818 95 A HN 0.525 nan 8.150 nan 0.000 0.443 96 L N -0.909 120.300 121.223 -0.025 0.000 2.221 96 L HA -0.045 4.292 4.340 -0.004 0.000 0.202 96 L C 2.934 179.797 176.870 -0.013 0.000 1.074 96 L CA 1.528 56.358 54.840 -0.017 0.000 0.795 96 L CB -0.995 41.058 42.059 -0.010 0.000 0.960 96 L HN 0.591 nan 8.230 nan 0.000 0.458 97 T N -2.047 112.507 114.554 0.000 0.000 2.857 97 T HA 0.196 4.543 4.350 -0.004 0.000 0.266 97 T C 1.102 175.787 174.700 -0.025 0.000 1.048 97 T CA 0.594 62.701 62.100 0.011 0.000 1.139 97 T CB -0.290 68.630 68.868 0.087 0.000 0.874 97 T HN 0.494 nan 8.240 nan 0.000 0.455 98 G N 0.692 109.473 108.800 -0.031 0.000 2.699 98 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.686 98 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.686 98 G C -0.813 174.038 174.900 -0.081 0.000 1.301 98 G CA -0.543 44.525 45.100 -0.053 0.000 0.816 98 G HN 0.668 nan 8.290 nan 0.000 0.595 99 I N 2.048 122.588 120.570 -0.050 0.000 2.336 99 I HA 0.338 4.505 4.170 -0.004 0.000 0.292 99 I C -1.814 174.275 176.117 -0.045 0.000 0.991 99 I CA -2.085 59.206 61.300 -0.015 0.000 1.227 99 I CB 1.956 40.042 38.000 0.144 0.000 1.366 99 I HN 0.253 nan 8.210 nan 0.000 0.466 100 P HA -0.034 nan 4.420 nan 0.000 0.266 100 P C 0.803 178.090 177.300 -0.020 0.000 1.195 100 P CA -0.225 62.822 63.100 -0.089 0.000 0.768 100 P CB 0.764 32.391 31.700 -0.122 0.000 0.838 101 L N 6.042 127.261 121.223 -0.006 0.000 2.012 101 L HA -0.082 4.256 4.340 -0.004 0.000 0.210 101 L C -0.785 176.092 176.870 0.011 0.000 1.073 101 L CA 2.515 57.378 54.840 0.038 0.000 0.748 101 L CB -1.960 40.124 42.059 0.041 0.000 0.891 101 L HN 0.341 nan 8.230 nan 0.000 0.431 102 P HA -0.196 nan 4.420 nan 0.000 0.219 102 P C 1.934 179.183 177.300 -0.085 0.000 1.146 102 P CA 1.086 64.140 63.100 -0.077 0.000 0.808 102 P CB -0.117 31.535 31.700 -0.081 0.000 0.779 103 L N -0.456 120.709 121.223 -0.096 0.000 2.056 103 L HA -0.066 4.272 4.340 -0.004 0.000 0.207 103 L C 2.502 179.252 176.870 -0.200 0.000 1.078 103 L CA 1.498 56.206 54.840 -0.220 0.000 0.749 103 L CB -1.203 40.739 42.059 -0.196 0.000 0.901 103 L HN -0.194 nan 8.230 nan 0.000 0.433 104 I N -0.498 120.088 120.570 0.027 0.000 2.163 104 I HA -0.359 3.809 4.170 -0.004 0.000 0.243 104 I C 2.567 178.849 176.117 0.275 0.000 1.085 104 I CA 1.622 63.053 61.300 0.219 0.000 1.347 104 I CB -0.416 37.769 38.000 0.308 0.000 1.044 104 I HN 0.296 nan 8.210 nan 0.000 0.408 105 K N 0.521 121.043 120.400 0.204 0.000 2.020 105 K HA -0.257 4.060 4.320 -0.004 0.000 0.212 105 K C 2.393 179.165 176.600 0.287 0.000 1.050 105 K CA 2.084 58.478 56.287 0.179 0.000 0.929 105 K CB -0.197 32.201 32.500 -0.170 0.000 0.714 105 K HN 0.147 nan 8.250 nan 0.000 0.443 106 S N -0.569 115.204 115.700 0.121 0.000 2.353 106 S HA -0.185 4.282 4.470 -0.004 0.000 0.222 106 S C 1.962 176.738 174.600 0.293 0.000 1.035 106 S CA 1.330 59.617 58.200 0.145 0.000 1.025 106 S CB -0.420 62.763 63.200 -0.027 0.000 0.902 106 S HN 0.380 nan 8.310 nan 0.000 0.440 107 Y N 1.043 121.442 120.300 0.165 0.000 2.181 107 Y HA -0.015 4.532 4.550 -0.004 0.000 0.288 107 Y C 2.304 178.282 175.900 0.130 0.000 1.146 107 Y CA 0.606 58.779 58.100 0.123 0.000 1.164 107 Y CB -1.252 37.276 38.460 0.114 0.000 0.982 107 Y HN 0.285 nan 8.280 nan 0.000 0.515 108 L N -0.958 120.482 121.223 0.361 0.000 2.017 108 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 108 L C 2.279 179.266 176.870 0.196 0.000 1.073 108 L CA 1.497 56.489 54.840 0.253 0.000 0.745 108 L CB -1.174 40.993 42.059 0.180 0.000 0.894 108 L HN 0.130 nan 8.230 nan 0.000 0.432 109 F N 0.268 120.244 119.950 0.044 0.000 2.091 109 F HA -0.309 4.215 4.527 -0.004 0.000 0.299 109 F C 2.504 178.192 175.800 -0.188 0.000 1.103 109 F CA 2.182 59.944 58.000 -0.396 0.000 1.228 109 F CB -0.405 38.429 39.000 -0.276 0.000 0.984 109 F HN 0.259 nan 8.300 nan 0.000 0.477 110 Q N -0.133 119.678 119.800 0.019 0.000 2.046 110 Q HA -0.158 4.179 4.340 -0.004 0.000 0.200 110 Q C 2.387 178.340 176.000 -0.079 0.000 0.975 110 Q CA 1.760 57.536 55.803 -0.045 0.000 0.836 110 Q CB -0.371 28.422 28.738 0.091 0.000 0.896 110 Q HN 0.445 nan 8.270 nan 0.000 0.428 111 L N 0.409 121.612 121.223 -0.034 0.000 2.079 111 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 111 L C 2.287 179.095 176.870 -0.104 0.000 1.081 111 L CA 1.007 55.809 54.840 -0.062 0.000 0.752 111 L CB -0.398 41.642 42.059 -0.032 0.000 0.896 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -1.087 120.055 121.223 -0.136 0.000 2.093 112 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 112 L C 2.747 179.494 176.870 -0.204 0.000 1.085 112 L CA 1.123 55.868 54.840 -0.159 0.000 0.755 112 L CB -0.433 41.514 42.059 -0.186 0.000 0.904 112 L HN 0.312 nan 8.230 nan 0.000 0.435 113 Q N -0.345 119.282 119.800 -0.289 0.000 2.050 113 Q HA -0.168 4.169 4.340 -0.004 0.000 0.202 113 Q C 2.288 178.148 176.000 -0.235 0.000 0.980 113 Q CA 1.610 57.268 55.803 -0.243 0.000 0.840 113 Q CB -0.414 28.181 28.738 -0.239 0.000 0.898 113 Q HN 0.623 nan 8.270 nan 0.000 0.424 114 G N 1.074 109.760 108.800 -0.190 0.000 2.421 114 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.216 114 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.216 114 G C 1.388 176.192 174.900 -0.160 0.000 1.171 114 G CA 0.665 45.627 45.100 -0.231 0.000 0.775 114 G HN 0.255 nan 8.290 nan 0.000 0.543 115 L N 1.208 122.339 121.223 -0.152 0.000 2.093 115 L HA 0.234 4.572 4.340 -0.004 0.000 0.208 115 L C 3.040 179.750 176.870 -0.268 0.000 1.085 115 L CA 1.964 56.669 54.840 -0.224 0.000 0.755 115 L CB -0.543 41.384 42.059 -0.220 0.000 0.904 115 L HN 0.226 nan 8.230 nan 0.000 0.435 116 A N -1.013 121.732 122.820 -0.124 0.000 1.902 116 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 116 A C 2.263 179.875 177.584 0.046 0.000 1.181 116 A CA 1.813 53.844 52.037 -0.011 0.000 0.623 116 A CB -1.152 17.846 19.000 -0.004 0.000 0.818 116 A HN 0.520 nan 8.150 nan 0.000 0.443 117 F N 0.177 120.027 119.950 -0.167 0.000 2.171 117 F HA -0.225 4.299 4.527 -0.004 0.000 0.300 117 F C 2.488 178.316 175.800 0.046 0.000 1.090 117 F CA 1.552 59.489 58.000 -0.106 0.000 1.293 117 F CB -0.358 38.345 39.000 -0.495 0.000 1.013 117 F HN 0.318 nan 8.300 nan 0.000 0.486 118 C N -0.116 119.265 119.300 0.135 0.000 2.442 118 C HA -0.218 4.239 4.460 -0.004 0.000 0.279 118 C C 2.739 177.861 174.990 0.220 0.000 1.237 118 C CA 1.251 60.366 59.018 0.162 0.000 1.722 118 C CB -1.480 26.341 27.740 0.135 0.000 2.056 118 C HN 0.489 nan 8.230 nan 0.000 0.469 119 H N 0.651 119.845 119.070 0.207 0.000 2.422 119 H HA -0.072 4.482 4.556 -0.004 0.000 0.298 119 H C 2.435 177.855 175.328 0.154 0.000 1.098 119 H CA 1.641 57.839 56.048 0.250 0.000 1.315 119 H CB -0.860 29.016 29.762 0.191 0.000 1.382 119 H HN 0.393 nan 8.280 nan 0.000 0.523 120 S N 0.107 115.899 115.700 0.154 0.000 2.469 120 S HA -0.121 4.346 4.470 -0.004 0.000 0.238 120 S C 0.514 174.894 174.600 -0.366 0.000 0.998 120 S CA 0.932 59.074 58.200 -0.096 0.000 0.957 120 S CB -0.139 62.946 63.200 -0.193 0.000 0.764 120 S HN 0.607 nan 8.310 nan 0.000 0.514 121 H N 0.170 119.132 119.070 -0.181 0.000 2.505 121 H HA 0.318 4.872 4.556 -0.004 0.000 0.260 121 H C 0.244 175.430 175.328 -0.236 0.000 1.168 121 H CA -0.509 55.404 56.048 -0.226 0.000 0.945 121 H CB -0.009 29.580 29.762 -0.288 0.000 1.800 121 H HN 0.231 nan 8.280 nan 0.000 0.586 122 R N -1.394 118.926 120.500 -0.300 0.000 3.405 122 R HA -0.154 4.184 4.340 -0.004 0.000 0.258 122 R C -1.531 174.350 176.300 -0.697 0.000 1.030 122 R CA 0.610 56.090 56.100 -1.033 0.000 0.691 122 R CB -3.204 26.498 30.300 -0.997 0.000 1.093 122 R HN 0.136 nan 8.270 nan 0.000 0.448 123 V N 1.420 121.350 119.914 0.028 0.000 2.407 123 V HA 0.406 4.524 4.120 -0.004 0.000 0.291 123 V C 0.556 176.980 176.094 0.549 0.000 1.018 123 V CA -0.857 61.605 62.300 0.270 0.000 0.842 123 V CB 1.675 33.648 31.823 0.251 0.000 0.996 123 V HN 0.304 nan 8.190 nan 0.000 0.426 124 L N 4.166 125.706 121.223 0.529 0.000 2.326 124 L HA 0.409 4.747 4.340 -0.004 0.000 0.278 124 L C 1.467 178.482 176.870 0.241 0.000 1.092 124 L CA -0.452 54.635 54.840 0.412 0.000 0.810 124 L CB 0.820 43.060 42.059 0.301 0.000 1.153 124 L HN 0.743 nan 8.230 nan 0.000 0.439 125 H N 4.272 123.387 119.070 0.075 0.000 2.370 125 H HA 0.050 4.603 4.556 -0.004 0.000 0.304 125 H C 0.791 176.061 175.328 -0.096 0.000 1.055 125 H CA 1.141 57.086 56.048 -0.171 0.000 1.373 125 H CB 0.566 30.128 29.762 -0.333 0.000 1.423 125 H HN 0.616 nan 8.280 nan 0.000 0.533 126 R N -0.223 120.382 120.500 0.174 0.000 3.994 126 R HA -0.190 4.147 4.340 -0.004 0.000 0.403 126 R C -0.591 175.773 176.300 0.107 0.000 1.126 126 R CA 1.171 57.340 56.100 0.116 0.000 1.143 126 R CB -1.705 28.643 30.300 0.080 0.000 1.695 126 R HN 0.357 nan 8.270 nan 0.000 0.555 127 D N 0.216 120.767 120.400 0.251 0.000 3.078 127 D HA 0.214 4.851 4.640 -0.004 0.000 0.363 127 D C -0.752 175.628 176.300 0.132 0.000 1.391 127 D CA -0.233 53.862 54.000 0.159 0.000 0.754 127 D CB 0.363 41.190 40.800 0.045 0.000 1.238 127 D HN 0.114 nan 8.370 nan 0.000 0.500 128 L N 2.206 123.426 121.223 -0.004 0.000 2.407 128 L HA 0.307 4.645 4.340 -0.004 0.000 0.282 128 L C 0.542 177.223 176.870 -0.316 0.000 1.110 128 L CA 0.191 54.886 54.840 -0.242 0.000 0.863 128 L CB 0.091 42.004 42.059 -0.243 0.000 1.207 128 L HN 0.069 nan 8.230 nan 0.000 0.454 129 K N 3.164 123.326 120.400 -0.397 0.000 2.443 129 K HA 0.557 4.874 4.320 -0.004 0.000 0.251 129 K C -2.497 173.866 176.600 -0.395 0.000 0.972 129 K CA -1.866 54.004 56.287 -0.696 0.000 0.833 129 K CB 2.010 34.168 32.500 -0.570 0.000 1.317 129 K HN -0.099 nan 8.250 nan 0.000 0.441 130 P HA -0.179 nan 4.420 nan 0.000 0.221 130 P C 0.641 177.875 177.300 -0.111 0.000 1.145 130 P CA 1.298 64.316 63.100 -0.136 0.000 0.795 130 P CB 0.234 31.925 31.700 -0.015 0.000 0.775 131 Q N -0.270 119.460 119.800 -0.116 0.000 2.224 131 Q HA -0.056 4.282 4.340 -0.004 0.000 0.203 131 Q C 1.374 177.306 176.000 -0.113 0.000 0.970 131 Q CA 1.071 56.818 55.803 -0.093 0.000 0.865 131 Q CB -0.648 28.041 28.738 -0.081 0.000 0.922 131 Q HN 0.288 nan 8.270 nan 0.000 0.445 132 N N -0.369 118.251 118.700 -0.132 0.000 2.268 132 N HA 0.134 4.871 4.740 -0.004 0.000 0.204 132 N C -0.818 174.606 175.510 -0.144 0.000 1.124 132 N CA 0.225 53.204 53.050 -0.119 0.000 0.838 132 N CB 0.586 39.029 38.487 -0.072 0.000 0.994 132 N HN 0.194 nan 8.380 nan 0.000 0.489 133 L N 1.212 122.339 121.223 -0.160 0.000 2.319 133 L HA 0.495 4.833 4.340 -0.004 0.000 0.281 133 L C -0.494 176.264 176.870 -0.187 0.000 1.005 133 L CA -0.506 54.228 54.840 -0.177 0.000 0.828 133 L CB 1.585 43.530 42.059 -0.189 0.000 1.227 133 L HN -0.246 nan 8.230 nan 0.000 0.415 134 L N 5.228 126.337 121.223 -0.190 0.000 2.317 134 L HA 0.656 4.994 4.340 -0.004 0.000 0.281 134 L C -0.180 176.550 176.870 -0.233 0.000 1.024 134 L CA -0.726 53.992 54.840 -0.203 0.000 0.810 134 L CB 1.973 43.914 42.059 -0.195 0.000 1.240 134 L HN 0.568 nan 8.230 nan 0.000 0.427 135 I N -0.126 120.299 120.570 -0.242 0.000 2.603 135 I HA 0.623 4.790 4.170 -0.004 0.000 0.300 135 I C -0.730 175.317 176.117 -0.116 0.000 1.017 135 I CA -0.658 60.496 61.300 -0.244 0.000 1.098 135 I CB 2.005 39.766 38.000 -0.399 0.000 1.279 135 I HN 0.626 nan 8.210 nan 0.000 0.437 136 N N 1.595 120.259 118.700 -0.060 0.000 2.741 136 N HA 0.433 5.171 4.740 -0.004 0.000 0.310 136 N C 0.508 175.933 175.510 -0.143 0.000 1.295 136 N CA -0.149 52.895 53.050 -0.010 0.000 0.893 136 N CB 0.524 39.058 38.487 0.078 0.000 1.247 136 N HN 0.712 nan 8.380 nan 0.000 0.596 137 T N -3.551 110.826 114.554 -0.295 0.000 3.067 137 T HA 0.102 4.449 4.350 -0.004 0.000 0.257 137 T C 0.899 175.534 174.700 -0.109 0.000 1.105 137 T CA 0.376 62.343 62.100 -0.223 0.000 1.104 137 T CB -0.166 68.515 68.868 -0.311 0.000 0.925 137 T HN 0.425 nan 8.240 nan 0.000 0.498 138 E N 1.725 121.877 120.200 -0.080 0.000 2.150 138 E HA 0.081 4.428 4.350 -0.004 0.000 0.193 138 E C 1.800 178.394 176.600 -0.009 0.000 0.985 138 E CA 1.110 57.492 56.400 -0.031 0.000 0.814 138 E CB -0.261 29.432 29.700 -0.011 0.000 0.752 138 E HN 0.738 nan 8.360 nan 0.000 0.466 139 G N 0.173 108.978 108.800 0.008 0.000 2.234 139 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.153 139 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.153 139 G C 0.169 175.154 174.900 0.141 0.000 1.013 139 G CA -0.024 45.108 45.100 0.053 0.000 0.712 139 G HN 0.461 nan 8.290 nan 0.000 0.491 140 A N 0.009 122.883 122.820 0.089 0.000 2.293 140 A HA 0.876 5.193 4.320 -0.004 0.000 0.302 140 A C -0.208 177.383 177.584 0.013 0.000 1.119 140 A CA -0.362 51.720 52.037 0.075 0.000 0.823 140 A CB 1.112 20.123 19.000 0.017 0.000 1.097 140 A HN 1.166 nan 8.150 nan 0.000 0.491 141 I N 0.524 121.072 120.570 -0.037 0.000 2.608 141 I HA 0.541 4.708 4.170 -0.004 0.000 0.295 141 I C -0.784 175.262 176.117 -0.119 0.000 1.049 141 I CA -0.593 60.577 61.300 -0.217 0.000 1.063 141 I CB 1.734 39.447 38.000 -0.479 0.000 1.248 141 I HN 0.705 nan 8.210 nan 0.000 0.424 142 K N 7.057 127.380 120.400 -0.129 0.000 2.426 142 K HA 0.553 4.870 4.320 -0.004 0.000 0.251 142 K C -1.447 175.117 176.600 -0.062 0.000 0.941 142 K CA -0.786 55.463 56.287 -0.063 0.000 0.808 142 K CB 2.439 34.915 32.500 -0.040 0.000 1.265 142 K HN 0.491 nan 8.250 nan 0.000 0.432 143 L N 2.207 123.432 121.223 0.004 0.000 2.367 143 L HA 0.462 4.799 4.340 -0.004 0.000 0.275 143 L C 0.203 177.192 176.870 0.199 0.000 1.129 143 L CA -0.237 54.617 54.840 0.022 0.000 0.839 143 L CB 0.776 42.870 42.059 0.058 0.000 1.133 143 L HN 0.733 nan 8.230 nan 0.000 0.453 144 A N 1.930 124.825 122.820 0.125 0.000 2.437 144 A HA 0.542 4.860 4.320 -0.004 0.000 0.288 144 A C -0.590 177.133 177.584 0.232 0.000 1.201 144 A CA -0.498 51.633 52.037 0.157 0.000 0.795 144 A CB 1.018 19.977 19.000 -0.069 0.000 1.359 144 A HN 0.720 nan 8.150 nan 0.000 0.435 145 D N -1.369 119.101 120.400 0.116 0.000 3.478 145 D HA -0.152 4.486 4.640 -0.004 0.000 0.219 145 D C -0.732 175.610 176.300 0.069 0.000 1.143 145 D CA 0.721 54.769 54.000 0.081 0.000 1.047 145 D CB -0.751 40.035 40.800 -0.022 0.000 0.820 145 D HN 0.402 nan 8.370 nan 0.000 0.393 146 F N 0.663 120.595 119.950 -0.030 0.000 2.660 146 F HA 0.303 4.828 4.527 -0.004 0.000 0.297 146 F C 2.192 177.970 175.800 -0.036 0.000 1.132 146 F CA 0.216 58.139 58.000 -0.128 0.000 1.372 146 F CB 0.414 39.406 39.000 -0.013 0.000 1.003 146 F HN 0.376 nan 8.300 nan 0.000 0.524 147 G N -0.219 108.695 108.800 0.191 0.000 2.432 147 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.219 147 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.219 147 G C 1.411 176.341 174.900 0.049 0.000 1.135 147 G CA 0.639 45.885 45.100 0.243 0.000 0.767 147 G HN 0.235 nan 8.290 nan 0.000 0.550 148 L N 0.854 122.055 121.223 -0.037 0.000 2.628 148 L HA 0.539 4.876 4.340 -0.004 0.000 0.229 148 L C 1.632 178.451 176.870 -0.086 0.000 1.137 148 L CA -0.874 53.933 54.840 -0.055 0.000 0.909 148 L CB -0.338 41.693 42.059 -0.047 0.000 1.137 148 L HN 0.225 nan 8.230 nan 0.000 0.470 149 A N 0.417 123.169 122.820 -0.114 0.000 2.386 149 A HA 0.535 4.853 4.320 -0.004 0.000 0.246 149 A C 0.329 177.918 177.584 0.008 0.000 1.089 149 A CA -0.137 51.862 52.037 -0.063 0.000 0.790 149 A CB 0.280 19.307 19.000 0.046 0.000 1.042 149 A HN 0.345 nan 8.150 nan 0.000 0.497 150 R N -0.139 120.378 120.500 0.028 0.000 2.626 150 R HA 0.588 4.925 4.340 -0.004 0.000 0.274 150 R C -1.017 175.285 176.300 0.002 0.000 1.031 150 R CA 0.273 56.352 56.100 -0.034 0.000 0.898 150 R CB 1.351 31.553 30.300 -0.162 0.000 1.222 150 R HN 1.098 nan 8.270 nan 0.000 0.455 151 A N 5.124 127.914 122.820 -0.050 0.000 2.343 151 A HA 0.468 4.785 4.320 -0.004 0.000 0.305 151 A C -0.379 177.135 177.584 -0.117 0.000 1.308 151 A CA -0.620 51.365 52.037 -0.088 0.000 0.949 151 A CB -0.612 18.337 19.000 -0.085 0.000 1.148 151 A HN 0.615 nan 8.150 nan 0.000 0.545 152 F N 2.047 121.943 119.950 -0.089 0.000 2.368 152 F HA 0.801 5.326 4.527 -0.004 0.000 0.315 152 F C 0.641 176.473 175.800 0.052 0.000 1.145 152 F CA -0.602 57.375 58.000 -0.039 0.000 1.095 152 F CB 0.505 39.530 39.000 0.042 0.000 1.286 152 F HN 0.542 nan 8.300 nan 0.000 0.530 153 G N -0.448 108.578 108.800 0.376 0.000 2.568 153 G HA2 0.589 4.546 3.960 -0.004 0.000 0.313 153 G HA3 0.589 4.546 3.960 -0.004 0.000 0.313 153 G C -1.943 173.126 174.900 0.282 0.000 1.227 153 G CA -1.069 44.151 45.100 0.200 0.000 0.979 153 G HN 0.694 nan 8.290 nan 0.000 0.486 154 V N 2.553 122.549 119.914 0.136 0.000 2.349 154 V HA 0.399 4.516 4.120 -0.004 0.000 0.284 154 V C -1.534 174.571 176.094 0.019 0.000 1.014 154 V CA -1.042 61.317 62.300 0.098 0.000 0.826 154 V CB 0.744 32.620 31.823 0.088 0.000 1.009 154 V HN 0.786 nan 8.190 nan 0.000 0.431 155 P HA 0.477 nan 4.420 nan 0.000 0.276 155 P C -0.109 177.138 177.300 -0.087 0.000 1.252 155 P CA -0.343 62.709 63.100 -0.080 0.000 0.802 155 P CB 1.311 32.906 31.700 -0.174 0.000 1.035 156 V N -0.316 119.514 119.914 -0.141 0.000 3.287 156 V HA 0.289 4.406 4.120 -0.004 0.000 0.306 156 V C 0.534 176.392 176.094 -0.393 0.000 1.103 156 V CA -0.244 61.955 62.300 -0.169 0.000 1.159 156 V CB -0.287 31.391 31.823 -0.242 0.000 1.036 156 V HN 0.908 nan 8.190 nan 0.000 0.487 157 R N 1.060 121.241 120.500 -0.531 0.000 3.018 157 R HA 0.620 4.958 4.340 -0.004 0.000 0.243 157 R C -0.348 175.540 176.300 -0.686 0.000 1.315 157 R CA -0.661 55.212 56.100 -0.378 0.000 1.039 157 R CB 0.332 30.540 30.300 -0.153 0.000 1.315 157 R HN 0.596 nan 8.270 nan 0.000 0.492 158 T N 1.786 116.185 114.554 -0.258 0.000 2.831 158 T HA 0.065 4.412 4.350 -0.004 0.000 0.291 158 T C -0.764 173.745 174.700 -0.319 0.000 0.981 158 T CA 0.614 62.550 62.100 -0.273 0.000 1.174 158 T CB -0.347 68.449 68.868 -0.120 0.000 0.929 158 T HN 0.217 nan 8.240 nan 0.000 0.532 162 E N 2.286 122.684 120.200 0.329 0.000 1.896 162 E HA 0.180 4.528 4.350 -0.004 0.000 0.276 162 E C 0.695 177.356 176.600 0.101 0.000 1.171 162 E CA 0.435 56.962 56.400 0.211 0.000 1.118 162 E CB 0.550 30.322 29.700 0.120 0.000 1.077 162 E HN 0.256 nan 8.360 nan 0.000 0.452 163 V N 2.017 121.953 119.914 0.037 0.000 3.058 163 V HA 0.212 4.330 4.120 -0.004 0.000 0.233 163 V C 0.104 176.192 176.094 -0.008 0.000 1.255 163 V CA 0.359 62.659 62.300 0.001 0.000 1.267 163 V CB 1.131 32.940 31.823 -0.024 0.000 1.049 163 V HN 0.329 nan 8.190 nan 0.000 0.486 164 V N 1.166 121.063 119.914 -0.027 0.000 2.769 164 V HA 0.659 4.777 4.120 -0.004 0.000 0.312 164 V C 0.198 176.329 176.094 0.063 0.000 1.061 164 V CA 0.214 62.532 62.300 0.031 0.000 0.931 164 V CB 1.712 33.570 31.823 0.060 0.000 1.010 164 V HN 0.646 nan 8.190 nan 0.000 0.433 165 T N 3.655 118.266 114.554 0.094 0.000 2.946 165 T HA 0.037 4.384 4.350 -0.004 0.000 0.311 165 T C 1.097 175.883 174.700 0.142 0.000 1.063 165 T CA 0.692 62.844 62.100 0.087 0.000 1.139 165 T CB 0.691 69.597 68.868 0.065 0.000 0.994 165 T HN 1.046 nan 8.240 nan 0.000 0.547 166 L N 2.912 124.173 121.223 0.064 0.000 2.011 166 L HA -0.117 4.221 4.340 -0.004 0.000 0.225 166 L C 2.073 179.099 176.870 0.260 0.000 1.084 166 L CA 2.203 57.116 54.840 0.121 0.000 0.791 166 L CB -1.101 41.017 42.059 0.099 0.000 0.898 166 L HN 0.869 nan 8.230 nan 0.000 0.440 167 W N -1.328 119.966 121.300 -0.010 0.000 2.421 167 W HA -0.152 4.505 4.660 -0.004 0.000 0.270 167 W C 1.893 178.217 176.519 -0.326 0.000 1.233 167 W CA 0.790 58.002 57.345 -0.222 0.000 1.226 167 W CB -1.017 28.163 29.460 -0.468 0.000 1.121 167 W HN 0.315 nan 8.180 nan 0.000 0.579 168 Y N -1.198 119.338 120.300 0.395 0.000 2.531 168 Y HA 0.281 4.829 4.550 -0.004 0.000 0.249 168 Y C 1.169 177.302 175.900 0.387 0.000 1.168 168 Y CA -0.743 57.578 58.100 0.369 0.000 1.226 168 Y CB -0.287 38.319 38.460 0.242 0.000 1.177 168 Y HN -0.361 nan 8.280 nan 0.000 0.527 169 R N 1.755 122.458 120.500 0.339 0.000 2.389 169 R HA 0.556 4.893 4.340 -0.004 0.000 0.295 169 R C 0.106 176.298 176.300 -0.180 0.000 1.075 169 R CA -0.184 55.970 56.100 0.090 0.000 1.005 169 R CB 0.495 30.796 30.300 0.002 0.000 0.987 169 R HN 0.228 nan 8.270 nan 0.000 0.452 170 A N 6.092 128.626 122.820 -0.476 0.000 2.351 170 A HA 0.267 4.584 4.320 -0.004 0.000 0.257 170 A C -1.587 175.519 177.584 -0.796 0.000 1.087 170 A CA -1.417 49.928 52.037 -1.152 0.000 0.798 170 A CB 0.248 18.866 19.000 -0.636 0.000 1.033 170 A HN 0.697 nan 8.150 nan 0.000 0.488 171 P HA -0.232 nan 4.420 nan 0.000 0.216 171 P C 1.036 178.189 177.300 -0.245 0.000 1.150 171 P CA 1.687 64.520 63.100 -0.444 0.000 0.837 171 P CB 0.025 31.553 31.700 -0.288 0.000 0.786 172 E N 0.414 120.478 120.200 -0.228 0.000 2.268 172 E HA -0.123 4.224 4.350 -0.004 0.000 0.195 172 E C 2.024 178.536 176.600 -0.147 0.000 0.995 172 E CA 0.946 57.277 56.400 -0.114 0.000 0.836 172 E CB -0.991 28.682 29.700 -0.044 0.000 0.763 172 E HN 0.330 nan 8.360 nan 0.000 0.491 173 I N 0.633 121.040 120.570 -0.272 0.000 2.480 173 I HA -0.133 4.034 4.170 -0.004 0.000 0.251 173 I C 2.581 178.520 176.117 -0.296 0.000 1.124 173 I CA 0.392 61.458 61.300 -0.390 0.000 1.444 173 I CB -0.166 37.526 38.000 -0.513 0.000 1.098 173 I HN -0.011 nan 8.210 nan 0.000 0.428 174 L N 0.392 121.489 121.223 -0.210 0.000 2.083 174 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 174 L C 2.125 178.977 176.870 -0.030 0.000 1.083 174 L CA 1.379 56.152 54.840 -0.112 0.000 0.752 174 L CB -0.223 41.741 42.059 -0.159 0.000 0.899 174 L HN 0.267 nan 8.230 nan 0.000 0.433 175 L N -0.666 120.535 121.223 -0.036 0.000 2.592 175 L HA 0.201 4.539 4.340 -0.004 0.000 0.227 175 L C 1.164 178.058 176.870 0.039 0.000 1.127 175 L CA 0.248 55.095 54.840 0.013 0.000 0.884 175 L CB -0.274 41.797 42.059 0.020 0.000 1.065 175 L HN 0.398 nan 8.230 nan 0.000 0.457 176 G N 0.098 108.933 108.800 0.058 0.000 2.295 176 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.287 176 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.287 176 G C 0.211 175.148 174.900 0.062 0.000 1.055 176 G CA -0.099 45.076 45.100 0.126 0.000 0.922 176 G HN 0.335 nan 8.290 nan 0.000 0.503 177 C N 0.517 119.834 119.300 0.027 0.000 2.633 177 C HA 0.284 4.742 4.460 -0.004 0.000 0.415 177 C C 2.313 177.304 174.990 0.002 0.000 1.393 177 C CA 0.362 59.386 59.018 0.011 0.000 1.700 177 C CB 0.537 28.293 27.740 0.028 0.000 2.541 177 C HN 0.838 nan 8.230 nan 0.000 0.603 178 K N 2.264 122.595 120.400 -0.116 0.000 2.160 178 K HA -0.172 4.146 4.320 -0.004 0.000 0.206 178 K C -0.351 176.072 176.600 -0.295 0.000 1.047 178 K CA 1.592 57.726 56.287 -0.255 0.000 0.930 178 K CB -0.128 32.098 32.500 -0.456 0.000 0.720 178 K HN 0.677 nan 8.250 nan 0.000 0.450 179 Y N 0.323 120.588 120.300 -0.057 0.000 2.409 179 Y HA 0.376 4.923 4.550 -0.004 0.000 0.339 179 Y C -0.449 175.436 175.900 -0.024 0.000 1.033 179 Y CA -1.640 56.376 58.100 -0.139 0.000 1.094 179 Y CB 1.303 39.677 38.460 -0.143 0.000 1.210 179 Y HN 0.113 nan 8.280 nan 0.000 0.456 180 Y N -1.080 119.263 120.300 0.072 0.000 2.588 180 Y HA 0.838 5.385 4.550 -0.004 0.000 0.343 180 Y C -0.650 175.243 175.900 -0.011 0.000 1.065 180 Y CA -1.179 56.930 58.100 0.015 0.000 1.038 180 Y CB 1.739 40.195 38.460 -0.006 0.000 1.297 180 Y HN 0.546 nan 8.280 nan 0.000 0.467 181 S N -0.635 115.151 115.700 0.144 0.000 3.144 181 S HA 0.306 4.774 4.470 -0.004 0.000 0.325 181 S C 0.865 175.394 174.600 -0.119 0.000 1.161 181 S CA -0.063 58.075 58.200 -0.104 0.000 0.920 181 S CB 0.569 63.648 63.200 -0.201 0.000 1.340 181 S HN 1.165 nan 8.310 nan 0.000 0.681 182 T N 0.538 114.877 114.554 -0.359 0.000 2.897 182 T HA 0.013 4.361 4.350 -0.004 0.000 0.271 182 T C 1.766 176.371 174.700 -0.159 0.000 1.084 182 T CA 1.544 63.337 62.100 -0.513 0.000 1.123 182 T CB -0.867 67.469 68.868 -0.887 0.000 0.865 182 T HN 0.751 nan 8.240 nan 0.000 0.496 183 A N 1.951 124.744 122.820 -0.045 0.000 1.978 183 A HA 0.035 4.352 4.320 -0.004 0.000 0.220 183 A C 2.721 180.402 177.584 0.160 0.000 1.170 183 A CA 1.822 53.904 52.037 0.076 0.000 0.636 183 A CB -1.161 17.882 19.000 0.072 0.000 0.810 183 A HN 0.879 nan 8.150 nan 0.000 0.448 184 V N -1.911 118.081 119.914 0.130 0.000 2.490 184 V HA -0.212 3.905 4.120 -0.004 0.000 0.250 184 V C 1.679 177.907 176.094 0.222 0.000 1.061 184 V CA 2.541 64.923 62.300 0.137 0.000 1.064 184 V CB -0.811 31.030 31.823 0.029 0.000 0.670 184 V HN 0.389 nan 8.190 nan 0.000 0.461 185 D N 0.307 120.847 120.400 0.233 0.000 2.183 185 D HA -0.003 4.635 4.640 -0.004 0.000 0.203 185 D C 2.195 178.639 176.300 0.240 0.000 0.969 185 D CA 1.232 55.383 54.000 0.252 0.000 0.842 185 D CB -0.056 40.958 40.800 0.356 0.000 0.957 185 D HN 0.416 nan 8.370 nan 0.000 0.484 186 I N 0.375 121.102 120.570 0.262 0.000 2.163 186 I HA -0.219 3.948 4.170 -0.004 0.000 0.240 186 I C 2.424 178.680 176.117 0.233 0.000 1.081 186 I CA 0.742 62.173 61.300 0.219 0.000 1.353 186 I CB -1.020 37.102 38.000 0.202 0.000 1.054 186 I HN 0.286 nan 8.210 nan 0.000 0.407 187 W N 2.167 123.534 121.300 0.113 0.000 2.290 187 W HA -0.330 4.328 4.660 -0.004 0.000 0.318 187 W C 2.602 179.215 176.519 0.157 0.000 1.248 187 W CA 2.352 59.771 57.345 0.123 0.000 1.263 187 W CB -0.386 29.136 29.460 0.103 0.000 1.147 187 W HN 0.122 nan 8.180 nan 0.000 0.494 188 S N 1.148 117.066 115.700 0.364 0.000 2.351 188 S HA -0.213 4.254 4.470 -0.004 0.000 0.220 188 S C 1.953 176.642 174.600 0.149 0.000 1.035 188 S CA 1.701 60.076 58.200 0.292 0.000 1.031 188 S CB -0.969 62.379 63.200 0.248 0.000 0.928 188 S HN 0.267 nan 8.310 nan 0.000 0.433 189 L N 1.046 122.328 121.223 0.097 0.000 2.129 189 L HA -0.147 4.191 4.340 -0.004 0.000 0.212 189 L C 2.666 179.586 176.870 0.083 0.000 1.087 189 L CA 1.244 56.124 54.840 0.068 0.000 0.757 189 L CB -1.319 40.768 42.059 0.047 0.000 0.896 189 L HN 0.456 nan 8.230 nan 0.000 0.434 190 G N -0.628 108.186 108.800 0.024 0.000 2.433 190 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.216 190 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.216 190 G C 1.610 176.453 174.900 -0.097 0.000 1.186 190 G CA 0.966 46.040 45.100 -0.045 0.000 0.779 190 G HN 0.424 nan 8.290 nan 0.000 0.543 191 C N 0.117 119.324 119.300 -0.155 0.000 2.425 191 C HA 0.089 4.547 4.460 -0.004 0.000 0.277 191 C C 2.805 177.820 174.990 0.042 0.000 1.280 191 C CA 0.331 59.272 59.018 -0.129 0.000 1.744 191 C CB -0.970 26.769 27.740 -0.003 0.000 1.989 191 C HN 0.454 nan 8.230 nan 0.000 0.491 192 I N -0.148 120.517 120.570 0.158 0.000 2.353 192 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 192 I C 2.378 178.615 176.117 0.200 0.000 1.119 192 I CA 1.140 62.547 61.300 0.179 0.000 1.417 192 I CB -0.436 37.633 38.000 0.115 0.000 1.078 192 I HN 0.224 nan 8.210 nan 0.000 0.421 193 F N 2.132 122.085 119.950 0.004 0.000 2.043 193 F HA -0.323 4.201 4.527 -0.004 0.000 0.297 193 F C 2.504 178.278 175.800 -0.043 0.000 1.121 193 F CA 1.546 59.544 58.000 -0.003 0.000 1.199 193 F CB -1.084 37.884 39.000 -0.053 0.000 0.968 193 F HN 0.074 nan 8.300 nan 0.000 0.478 194 A N -0.235 122.456 122.820 -0.215 0.000 1.927 194 A HA -0.307 4.010 4.320 -0.004 0.000 0.220 194 A C 2.281 179.741 177.584 -0.207 0.000 1.185 194 A CA 2.084 53.906 52.037 -0.357 0.000 0.639 194 A CB -1.174 17.602 19.000 -0.374 0.000 0.820 194 A HN 0.618 nan 8.150 nan 0.000 0.451 195 E N -0.892 119.258 120.200 -0.083 0.000 2.150 195 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 195 E C 2.041 178.659 176.600 0.029 0.000 0.985 195 E CA 1.096 57.485 56.400 -0.018 0.000 0.814 195 E CB -0.173 29.576 29.700 0.081 0.000 0.752 195 E HN 0.684 nan 8.360 nan 0.000 0.466 196 M N -0.209 119.445 119.600 0.090 0.000 2.213 196 M HA -0.147 4.330 4.480 -0.004 0.000 0.263 196 M C 2.130 178.475 176.300 0.074 0.000 1.062 196 M CA 0.851 56.241 55.300 0.150 0.000 1.105 196 M CB 0.123 32.893 32.600 0.283 0.000 1.385 196 M HN 0.091 nan 8.290 nan 0.000 0.417 197 V N -0.057 119.844 119.914 -0.022 0.000 2.302 197 V HA -0.182 3.935 4.120 -0.004 0.000 0.243 197 V C 2.523 178.573 176.094 -0.073 0.000 1.036 197 V CA 2.296 64.554 62.300 -0.071 0.000 1.020 197 V CB -0.858 30.849 31.823 -0.194 0.000 0.657 197 V HN 0.587 nan 8.190 nan 0.000 0.453 198 T N -2.777 111.718 114.554 -0.099 0.000 3.067 198 T HA 0.026 4.373 4.350 -0.004 0.000 0.257 198 T C 1.077 175.737 174.700 -0.067 0.000 1.105 198 T CA 0.282 62.325 62.100 -0.095 0.000 1.104 198 T CB -0.112 68.677 68.868 -0.131 0.000 0.925 198 T HN 0.424 nan 8.240 nan 0.000 0.498 199 R N 1.035 121.509 120.500 -0.044 0.000 3.651 199 R HA -0.151 4.186 4.340 -0.004 0.000 0.292 199 R C -0.273 176.012 176.300 -0.025 0.000 1.161 199 R CA 0.999 57.086 56.100 -0.021 0.000 0.787 199 R CB -2.049 28.233 30.300 -0.028 0.000 1.249 199 R HN 0.831 nan 8.270 nan 0.000 0.476 200 R N -1.744 118.726 120.500 -0.050 0.000 2.643 200 R HA 0.723 5.061 4.340 -0.004 0.000 0.269 200 R C -0.763 175.465 176.300 -0.121 0.000 1.037 200 R CA -0.557 55.504 56.100 -0.066 0.000 0.894 200 R CB 1.329 31.575 30.300 -0.090 0.000 1.238 200 R HN 0.065 nan 8.270 nan 0.000 0.459 201 A N 2.178 124.913 122.820 -0.141 0.000 2.587 201 A HA 0.022 4.340 4.320 -0.004 0.000 0.233 201 A C 0.872 178.219 177.584 -0.396 0.000 1.049 201 A CA -0.251 51.633 52.037 -0.256 0.000 0.754 201 A CB 0.159 18.878 19.000 -0.469 0.000 0.977 201 A HN 0.764 nan 8.150 nan 0.000 0.509 202 L N 2.048 122.984 121.223 -0.479 0.000 2.068 202 L HA 0.205 4.543 4.340 -0.004 0.000 0.204 202 L C 0.249 176.625 176.870 -0.822 0.000 1.076 202 L CA 1.731 56.137 54.840 -0.723 0.000 0.753 202 L CB -0.244 41.227 42.059 -0.981 0.000 0.910 202 L HN 0.587 nan 8.230 nan 0.000 0.439 203 F N 1.425 121.176 119.950 -0.333 0.000 2.453 203 F HA 0.427 4.951 4.527 -0.004 0.000 0.358 203 F C -2.139 173.291 175.800 -0.618 0.000 1.129 203 F CA -2.907 54.897 58.000 -0.327 0.000 1.200 203 F CB 0.105 39.017 39.000 -0.147 0.000 1.431 203 F HN 0.014 nan 8.300 nan 0.000 0.503 204 P HA 0.163 nan 4.420 nan 0.000 0.231 204 P C 0.607 177.514 177.300 -0.656 0.000 1.811 204 P CA 0.148 62.303 63.100 -1.574 0.000 1.051 204 P CB 0.426 31.308 31.700 -1.363 0.000 1.951 205 G N 1.550 110.197 108.800 -0.255 0.000 2.483 205 G HA2 0.048 4.005 3.960 -0.004 0.000 0.248 205 G HA3 0.048 4.005 3.960 -0.004 0.000 0.248 205 G C 0.397 175.455 174.900 0.264 0.000 1.248 205 G CA -0.282 44.861 45.100 0.071 0.000 0.838 205 G HN 0.171 nan 8.290 nan 0.000 0.566 206 D N -0.755 119.728 120.400 0.140 0.000 2.346 206 D HA 0.104 4.742 4.640 -0.004 0.000 0.206 206 D C 1.269 177.616 176.300 0.078 0.000 1.001 206 D CA 1.004 55.084 54.000 0.132 0.000 0.871 206 D CB 0.519 41.367 40.800 0.079 0.000 0.943 206 D HN 0.469 nan 8.370 nan 0.000 0.518 207 S N -1.468 114.256 115.700 0.040 0.000 2.643 207 S HA 0.309 4.777 4.470 -0.004 0.000 0.270 207 S C 0.649 175.225 174.600 -0.041 0.000 1.166 207 S CA -0.834 57.362 58.200 -0.006 0.000 0.815 207 S CB 2.108 65.285 63.200 -0.038 0.000 1.139 207 S HN -0.181 nan 8.310 nan 0.000 0.472 208 E N -0.021 120.143 120.200 -0.061 0.000 2.051 208 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 208 E C 1.756 178.245 176.600 -0.185 0.000 0.991 208 E CA 1.414 57.760 56.400 -0.089 0.000 0.799 208 E CB -0.295 29.367 29.700 -0.064 0.000 0.748 208 E HN 0.574 nan 8.360 nan 0.000 0.449 209 I N 1.728 122.152 120.570 -0.243 0.000 2.163 209 I HA -0.303 3.864 4.170 -0.004 0.000 0.243 209 I C 1.974 177.722 176.117 -0.615 0.000 1.085 209 I CA 1.915 62.933 61.300 -0.471 0.000 1.347 209 I CB -0.136 37.585 38.000 -0.466 0.000 1.044 209 I HN -0.002 nan 8.210 nan 0.000 0.408 210 D N -0.584 119.606 120.400 -0.350 0.000 2.117 210 D HA -0.284 4.353 4.640 -0.004 0.000 0.197 210 D C 2.172 178.381 176.300 -0.151 0.000 0.987 210 D CA 1.390 55.270 54.000 -0.199 0.000 0.829 210 D CB -0.160 40.600 40.800 -0.066 0.000 0.961 210 D HN 0.429 nan 8.370 nan 0.000 0.460 211 Q N -0.000 119.713 119.800 -0.144 0.000 2.077 211 Q HA -0.128 4.209 4.340 -0.004 0.000 0.206 211 Q C 2.211 178.048 176.000 -0.271 0.000 0.989 211 Q CA 1.428 57.153 55.803 -0.131 0.000 0.853 211 Q CB -0.511 28.185 28.738 -0.071 0.000 0.907 211 Q HN 0.425 nan 8.270 nan 0.000 0.418 212 L N -0.783 120.218 121.223 -0.370 0.000 2.012 212 L HA -0.186 4.151 4.340 -0.004 0.000 0.210 212 L C 2.137 178.584 176.870 -0.704 0.000 1.073 212 L CA 1.060 55.529 54.840 -0.619 0.000 0.748 212 L CB -0.448 41.287 42.059 -0.540 0.000 0.891 212 L HN 0.279 nan 8.230 nan 0.000 0.431 213 F N 0.192 119.881 119.950 -0.436 0.000 2.134 213 F HA -0.167 4.357 4.527 -0.004 0.000 0.299 213 F C 2.703 178.411 175.800 -0.153 0.000 1.097 213 F CA 1.125 58.998 58.000 -0.211 0.000 1.264 213 F CB -0.995 37.977 39.000 -0.046 0.000 1.001 213 F HN -0.000 nan 8.300 nan 0.000 0.479 214 R N 0.104 120.622 120.500 0.030 0.000 2.105 214 R HA -0.158 4.180 4.340 -0.004 0.000 0.239 214 R C 2.253 178.495 176.300 -0.097 0.000 1.135 214 R CA 1.482 57.598 56.100 0.026 0.000 0.967 214 R CB -0.507 29.826 30.300 0.055 0.000 0.861 214 R HN 0.272 nan 8.270 nan 0.000 0.442 215 I N -0.243 120.078 120.570 -0.415 0.000 2.252 215 I HA -0.245 3.923 4.170 -0.004 0.000 0.245 215 I C 1.586 177.749 176.117 0.076 0.000 1.102 215 I CA 1.030 62.016 61.300 -0.523 0.000 1.385 215 I CB -0.202 37.472 38.000 -0.544 0.000 1.064 215 I HN 0.041 nan 8.210 nan 0.000 0.414 216 F N 1.197 121.224 119.950 0.129 0.000 2.146 216 F HA -0.097 4.428 4.527 -0.004 0.000 0.298 216 F C 2.612 178.484 175.800 0.120 0.000 1.096 216 F CA 0.882 58.989 58.000 0.178 0.000 1.275 216 F CB -1.212 37.852 39.000 0.108 0.000 1.008 216 F HN -0.048 nan 8.300 nan 0.000 0.480 217 R N -0.043 120.614 120.500 0.262 0.000 2.122 217 R HA -0.180 4.157 4.340 -0.004 0.000 0.236 217 R C 2.141 178.538 176.300 0.162 0.000 1.129 217 R CA 2.443 58.639 56.100 0.161 0.000 0.925 217 R CB -1.309 29.065 30.300 0.124 0.000 0.850 217 R HN 0.232 nan 8.270 nan 0.000 0.431 218 T N 1.753 116.422 114.554 0.191 0.000 2.643 218 T HA -0.101 4.247 4.350 -0.004 0.000 0.264 218 T C 1.813 176.603 174.700 0.150 0.000 1.045 218 T CA 1.331 63.538 62.100 0.179 0.000 1.155 218 T CB -0.187 68.872 68.868 0.318 0.000 0.863 218 T HN 0.152 nan 8.240 nan 0.000 0.420 219 L N 0.581 121.915 121.223 0.186 0.000 2.591 219 L HA 0.353 4.690 4.340 -0.004 0.000 0.228 219 L C 1.226 178.261 176.870 0.274 0.000 1.133 219 L CA -0.223 54.706 54.840 0.149 0.000 0.880 219 L CB -0.850 41.166 42.059 -0.071 0.000 1.033 219 L HN 0.465 nan 8.230 nan 0.000 0.450 220 G N -0.223 108.733 108.800 0.260 0.000 2.716 220 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.686 220 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.686 220 G C -0.503 174.483 174.900 0.144 0.000 1.337 220 G CA -0.225 44.980 45.100 0.174 0.000 0.829 220 G HN 0.113 nan 8.290 nan 0.000 0.599 253 P HA 0.026 nan 4.420 nan 0.000 0.215 253 P C -1.262 175.989 177.300 -0.081 0.000 1.157 253 P CA 1.163 64.210 63.100 -0.087 0.000 0.863 253 P CB -0.550 31.107 31.700 -0.071 0.000 0.787 254 P HA 0.121 nan 4.420 nan 0.000 0.256 254 P C -0.331 176.935 177.300 -0.057 0.000 1.335 254 P CA 0.170 63.233 63.100 -0.063 0.000 0.808 254 P CB -0.168 31.497 31.700 -0.058 0.000 1.305 255 L N 1.797 122.970 121.223 -0.083 0.000 2.309 255 L HA 0.316 4.654 4.340 -0.004 0.000 0.282 255 L C 0.347 177.199 176.870 -0.031 0.000 1.036 255 L CA -0.950 53.845 54.840 -0.075 0.000 0.806 255 L CB 0.781 42.724 42.059 -0.193 0.000 1.220 255 L HN -0.061 nan 8.230 nan 0.000 0.429 256 D N 2.795 123.216 120.400 0.036 0.000 2.369 256 D HA -0.078 4.560 4.640 -0.004 0.000 0.241 256 D C 0.542 176.867 176.300 0.043 0.000 1.271 256 D CA -0.215 53.818 54.000 0.056 0.000 0.942 256 D CB 0.572 41.439 40.800 0.112 0.000 1.129 256 D HN 0.720 nan 8.370 nan 0.000 0.476 257 E N -0.296 119.933 120.200 0.049 0.000 2.085 257 E HA -0.232 4.116 4.350 -0.004 0.000 0.194 257 E C 1.053 177.700 176.600 0.079 0.000 0.994 257 E CA 1.248 57.675 56.400 0.045 0.000 0.801 257 E CB 0.095 29.821 29.700 0.042 0.000 0.743 257 E HN 0.363 nan 8.360 nan 0.000 0.453 258 D N -0.467 120.018 120.400 0.142 0.000 2.097 258 D HA -0.117 4.520 4.640 -0.004 0.000 0.195 258 D C 1.837 178.219 176.300 0.136 0.000 0.989 258 D CA 1.385 55.535 54.000 0.251 0.000 0.827 258 D CB -0.731 40.282 40.800 0.356 0.000 0.966 258 D HN 0.354 nan 8.370 nan 0.000 0.456 259 G N 0.733 109.525 108.800 -0.013 0.000 2.446 259 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.217 259 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.217 259 G C 1.750 176.485 174.900 -0.275 0.000 1.168 259 G CA 0.617 45.432 45.100 -0.476 0.000 0.771 259 G HN 0.230 nan 8.290 nan 0.000 0.551 260 R N 0.080 120.488 120.500 -0.153 0.000 2.081 260 R HA -0.050 4.287 4.340 -0.004 0.000 0.235 260 R C 2.957 179.209 176.300 -0.080 0.000 1.131 260 R CA 1.337 57.360 56.100 -0.128 0.000 0.960 260 R CB -0.531 29.718 30.300 -0.086 0.000 0.856 260 R HN 0.419 nan 8.270 nan 0.000 0.436 261 S N 1.100 116.791 115.700 -0.015 0.000 2.359 261 S HA -0.174 4.294 4.470 -0.004 0.000 0.223 261 S C 1.933 176.521 174.600 -0.021 0.000 1.039 261 S CA 1.455 59.689 58.200 0.057 0.000 1.042 261 S CB -0.253 63.073 63.200 0.210 0.000 0.915 261 S HN 0.260 nan 8.310 nan 0.000 0.439 262 L N 1.307 122.364 121.223 -0.276 0.000 2.046 262 L HA 0.026 4.364 4.340 -0.004 0.000 0.208 262 L C 2.188 178.962 176.870 -0.160 0.000 1.077 262 L CA 1.785 56.336 54.840 -0.482 0.000 0.747 262 L CB -0.946 40.548 42.059 -0.942 0.000 0.896 262 L HN 0.454 nan 8.230 nan 0.000 0.432 263 L N -0.272 120.901 121.223 -0.083 0.000 1.989 263 L HA -0.222 4.115 4.340 -0.004 0.000 0.211 263 L C 2.730 179.564 176.870 -0.060 0.000 1.071 263 L CA 2.379 57.205 54.840 -0.024 0.000 0.749 263 L CB -1.124 40.850 42.059 -0.142 0.000 0.890 263 L HN 0.603 nan 8.230 nan 0.000 0.431 264 S N -1.817 113.846 115.700 -0.060 0.000 2.474 264 S HA -0.196 4.271 4.470 -0.004 0.000 0.235 264 S C 1.789 176.403 174.600 0.023 0.000 0.997 264 S CA 1.051 59.227 58.200 -0.040 0.000 0.949 264 S CB -0.540 62.639 63.200 -0.035 0.000 0.766 264 S HN 0.674 nan 8.310 nan 0.000 0.517 265 Q N 0.111 119.942 119.800 0.051 0.000 2.331 265 Q HA 0.270 4.608 4.340 -0.004 0.000 0.203 265 Q C 1.927 178.002 176.000 0.124 0.000 0.944 265 Q CA 0.699 56.576 55.803 0.123 0.000 0.892 265 Q CB -0.209 28.601 28.738 0.120 0.000 0.983 265 Q HN 0.606 nan 8.270 nan 0.000 0.482 266 M N -0.267 119.371 119.600 0.063 0.000 2.506 266 M HA 0.020 4.497 4.480 -0.004 0.000 0.260 266 M C 0.794 177.127 176.300 0.055 0.000 1.104 266 M CA 0.895 56.235 55.300 0.067 0.000 1.112 266 M CB 0.555 33.173 32.600 0.030 0.000 1.401 266 M HN 0.097 nan 8.290 nan 0.000 0.473 267 L N -1.067 120.155 121.223 -0.000 0.000 3.141 267 L HA 0.233 4.571 4.340 -0.004 0.000 0.267 267 L C 0.046 177.004 176.870 0.146 0.000 1.281 267 L CA -0.397 54.392 54.840 -0.085 0.000 1.037 267 L CB -0.462 41.381 42.059 -0.360 0.000 1.407 267 L HN 0.170 nan 8.230 nan 0.000 0.566 268 H N -1.192 117.969 119.070 0.151 0.000 2.848 268 H HA -0.016 4.537 4.556 -0.004 0.000 0.341 268 H C 0.755 176.225 175.328 0.236 0.000 1.060 268 H CA 0.213 56.356 56.048 0.159 0.000 1.444 268 H CB 0.800 30.655 29.762 0.155 0.000 1.446 268 H HN 0.075 nan 8.280 nan 0.000 0.583 269 Y N 1.269 121.832 120.300 0.438 0.000 2.081 269 Y HA -0.244 4.304 4.550 -0.004 0.000 0.280 269 Y C 1.482 177.542 175.900 0.266 0.000 1.163 269 Y CA 1.697 59.987 58.100 0.317 0.000 1.135 269 Y CB -0.137 38.458 38.460 0.225 0.000 0.970 269 Y HN 0.663 nan 8.280 nan 0.000 0.498 270 D N 0.445 121.166 120.400 0.534 0.000 2.358 270 D HA 0.015 4.652 4.640 -0.004 0.000 0.258 270 D C -1.937 174.417 176.300 0.090 0.000 1.223 270 D CA -1.633 52.486 54.000 0.199 0.000 0.886 270 D CB 1.323 42.155 40.800 0.054 0.000 1.120 270 D HN 0.059 nan 8.370 nan 0.000 0.482 271 P HA -0.065 nan 4.420 nan 0.000 0.221 271 P C 0.810 178.118 177.300 0.014 0.000 1.150 271 P CA 0.617 63.754 63.100 0.061 0.000 0.800 271 P CB 0.386 32.116 31.700 0.051 0.000 0.787 272 N N -0.315 118.377 118.700 -0.013 0.000 2.216 272 N HA -0.091 4.647 4.740 -0.004 0.000 0.183 272 N C 1.474 176.942 175.510 -0.070 0.000 1.017 272 N CA 1.060 54.090 53.050 -0.034 0.000 0.861 272 N CB -0.404 38.066 38.487 -0.028 0.000 0.986 272 N HN 0.126 nan 8.380 nan 0.000 0.428 273 K N 1.025 121.325 120.400 -0.167 0.000 2.167 273 K HA 0.031 4.349 4.320 -0.004 0.000 0.203 273 K C 0.823 177.321 176.600 -0.170 0.000 1.052 273 K CA 0.003 56.113 56.287 -0.296 0.000 0.956 273 K CB -0.128 31.861 32.500 -0.851 0.000 0.735 273 K HN 0.182 nan 8.250 nan 0.000 0.451 274 R N 1.414 121.874 120.500 -0.067 0.000 2.638 274 R HA 0.000 4.338 4.340 -0.004 0.000 0.268 274 R C 0.253 176.604 176.300 0.086 0.000 1.006 274 R CA 0.004 56.160 56.100 0.094 0.000 1.088 274 R CB 0.084 30.480 30.300 0.159 0.000 0.950 274 R HN 0.059 nan 8.270 nan 0.000 0.419 275 I N 2.911 123.552 120.570 0.119 0.000 2.813 275 I HA -0.076 4.092 4.170 -0.004 0.000 0.287 275 I C 0.223 176.406 176.117 0.110 0.000 1.196 275 I CA 0.564 61.932 61.300 0.113 0.000 1.421 275 I CB 0.759 38.836 38.000 0.129 0.000 1.365 275 I HN 0.793 nan 8.210 nan 0.000 0.591 276 S N 5.667 121.428 115.700 0.102 0.000 2.632 276 S HA 0.467 4.935 4.470 -0.004 0.000 0.271 276 S C 0.972 175.649 174.600 0.128 0.000 1.260 276 S CA -0.256 58.010 58.200 0.108 0.000 1.010 276 S CB 1.715 64.967 63.200 0.087 0.000 0.965 276 S HN 0.806 nan 8.310 nan 0.000 0.534 277 A N 1.837 124.750 122.820 0.155 0.000 1.908 277 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 277 A C 2.150 179.782 177.584 0.080 0.000 1.181 277 A CA 1.863 53.969 52.037 0.115 0.000 0.627 277 A CB -0.939 18.129 19.000 0.113 0.000 0.818 277 A HN 0.940 nan 8.150 nan 0.000 0.445 278 K N -0.550 119.905 120.400 0.092 0.000 2.063 278 K HA -0.117 4.200 4.320 -0.004 0.000 0.208 278 K C 2.080 178.735 176.600 0.090 0.000 1.048 278 K CA 1.267 57.598 56.287 0.073 0.000 0.928 278 K CB -0.277 32.268 32.500 0.075 0.000 0.713 278 K HN 0.418 nan 8.250 nan 0.000 0.442 279 A N 0.503 123.389 122.820 0.109 0.000 2.016 279 A HA 0.052 4.369 4.320 -0.004 0.000 0.217 279 A C 2.175 179.872 177.584 0.189 0.000 1.162 279 A CA 1.315 53.432 52.037 0.134 0.000 0.662 279 A CB -0.411 18.663 19.000 0.123 0.000 0.812 279 A HN 0.421 nan 8.150 nan 0.000 0.450 280 A N -0.016 122.915 122.820 0.185 0.000 1.972 280 A HA -0.009 4.308 4.320 -0.004 0.000 0.219 280 A C 2.002 179.797 177.584 0.352 0.000 1.169 280 A CA 1.295 53.487 52.037 0.259 0.000 0.635 280 A CB -0.546 18.568 19.000 0.189 0.000 0.810 280 A HN 0.466 nan 8.150 nan 0.000 0.446 281 L N -1.143 120.183 121.223 0.171 0.000 2.362 281 L HA -0.104 4.234 4.340 -0.004 0.000 0.219 281 L C 2.460 179.521 176.870 0.319 0.000 1.134 281 L CA 0.765 55.675 54.840 0.117 0.000 0.807 281 L CB -0.232 41.798 42.059 -0.049 0.000 0.927 281 L HN 0.433 nan 8.230 nan 0.000 0.447 282 A N -2.486 120.512 122.820 0.297 0.000 2.345 282 A HA 0.013 4.331 4.320 -0.004 0.000 0.225 282 A C 0.756 178.512 177.584 0.287 0.000 1.243 282 A CA -0.272 51.919 52.037 0.257 0.000 0.875 282 A CB -0.474 18.627 19.000 0.168 0.000 0.929 282 A HN 0.268 nan 8.150 nan 0.000 0.502 283 H N 0.843 120.108 119.070 0.327 0.000 2.815 283 H HA 0.092 4.645 4.556 -0.004 0.000 0.350 283 H C -1.711 173.754 175.328 0.228 0.000 1.080 283 H CA -1.031 55.178 56.048 0.268 0.000 1.433 283 H CB 1.204 31.137 29.762 0.284 0.000 1.432 283 H HN 0.015 nan 8.280 nan 0.000 0.592 284 P HA -0.188 nan 4.420 nan 0.000 0.220 284 P C 1.300 178.671 177.300 0.118 0.000 1.144 284 P CA 0.912 63.995 63.100 -0.029 0.000 0.800 284 P CB -0.198 31.419 31.700 -0.139 0.000 0.772 285 F N -0.657 119.382 119.950 0.149 0.000 2.216 285 F HA -0.109 4.415 4.527 -0.004 0.000 0.300 285 F C 1.390 177.018 175.800 -0.287 0.000 1.085 285 F CA 1.355 59.297 58.000 -0.096 0.000 1.326 285 F CB -0.516 38.318 39.000 -0.276 0.000 1.027 285 F HN -0.192 nan 8.300 nan 0.000 0.497 286 F N 0.916 120.893 119.950 0.045 0.000 2.660 286 F HA 0.098 4.622 4.527 -0.004 0.000 0.302 286 F C 2.228 177.896 175.800 -0.220 0.000 1.103 286 F CA 0.174 58.062 58.000 -0.187 0.000 1.340 286 F CB -1.073 37.903 39.000 -0.040 0.000 1.048 286 F HN 0.151 nan 8.300 nan 0.000 0.551 287 Q N 0.757 120.552 119.800 -0.008 0.000 2.124 287 Q HA -0.209 4.129 4.340 -0.004 0.000 0.202 287 Q C 0.641 176.587 176.000 -0.090 0.000 0.977 287 Q CA 2.017 57.803 55.803 -0.028 0.000 0.850 287 Q CB -0.619 28.110 28.738 -0.014 0.000 0.901 287 Q HN 0.420 nan 8.270 nan 0.000 0.429 288 D N 0.657 120.974 120.400 -0.139 0.000 2.427 288 D HA 0.093 4.730 4.640 -0.004 0.000 0.224 288 D C 0.155 176.346 176.300 -0.182 0.000 1.157 288 D CA -0.474 53.441 54.000 -0.142 0.000 0.828 288 D CB 0.167 40.892 40.800 -0.125 0.000 0.974 288 D HN 0.108 nan 8.370 nan 0.000 0.498 289 V N 1.318 121.088 119.914 -0.240 0.000 2.763 289 V HA 0.327 4.444 4.120 -0.004 0.000 0.306 289 V C 0.666 176.629 176.094 -0.220 0.000 1.059 289 V CA 0.808 62.940 62.300 -0.281 0.000 1.138 289 V CB 0.885 32.424 31.823 -0.473 0.000 0.940 289 V HN 0.609 nan 8.190 nan 0.000 0.489 290 T N 3.203 117.663 114.554 -0.157 0.000 2.633 290 T HA 0.506 4.853 4.350 -0.004 0.000 0.262 290 T C -0.396 174.266 174.700 -0.063 0.000 0.920 290 T CA -0.753 61.288 62.100 -0.099 0.000 1.062 290 T CB 1.414 70.236 68.868 -0.077 0.000 1.390 290 T HN 0.584 nan 8.240 nan 0.000 0.549 291 K N 1.891 122.269 120.400 -0.037 0.000 2.753 291 K HA 0.428 4.745 4.320 -0.004 0.000 0.185 291 K C -2.763 173.818 176.600 -0.033 0.000 1.071 291 K CA -1.609 54.669 56.287 -0.016 0.000 0.999 291 K CB 0.504 33.015 32.500 0.019 0.000 1.244 291 K HN 0.403 nan 8.250 nan 0.000 0.594 292 P HA 0.052 nan 4.420 nan 0.000 0.272 292 P C -0.645 176.623 177.300 -0.053 0.000 1.223 292 P CA -0.604 62.461 63.100 -0.058 0.000 0.784 292 P CB 0.900 32.554 31.700 -0.076 0.000 0.923 293 V N 4.425 124.324 119.914 -0.024 0.000 2.530 293 V HA 0.193 4.310 4.120 -0.004 0.000 0.282 293 V C -1.747 174.357 176.094 0.016 0.000 1.048 293 V CA -1.260 61.035 62.300 -0.009 0.000 0.997 293 V CB 0.449 32.271 31.823 -0.001 0.000 0.987 293 V HN 0.640 nan 8.190 nan 0.000 0.477 294 P HA 0.103 nan 4.420 nan 0.000 0.271 294 P C -0.264 177.156 177.300 0.201 0.000 1.226 294 P CA -0.066 63.095 63.100 0.101 0.000 0.765 294 P CB 0.294 31.953 31.700 -0.068 0.000 0.835 295 H N 3.690 122.852 119.070 0.154 0.000 2.836 295 H HA 0.173 4.727 4.556 -0.004 0.000 0.368 295 H C 0.261 175.721 175.328 0.220 0.000 1.164 295 H CA -0.138 55.995 56.048 0.142 0.000 1.425 295 H CB -0.023 29.805 29.762 0.109 0.000 1.414 295 H HN 0.240 nan 8.280 nan 0.000 0.614 296 L N -0.389 120.763 121.223 -0.118 0.000 0.584 296 L HA -0.224 4.114 4.340 -0.004 0.000 0.356 296 L C 0.548 177.423 176.870 0.007 0.000 0.990 296 L CA 1.005 55.781 54.840 -0.107 0.000 1.223 296 L CB -0.647 41.288 42.059 -0.206 0.000 0.009 296 L HN 1.186 nan 8.230 nan 0.000 0.091 297 R N 0.000 120.511 120.500 0.019 0.000 2.786 297 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 297 R CA 0.000 56.115 56.100 0.025 0.000 0.921 297 R CB 0.000 30.320 30.300 0.033 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535