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 1oiu_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 GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0.000 174.612 174.600 0.020 0.000 1.055 0 S CA 0.000 58.216 58.200 0.027 0.000 1.107 0 S CB 0.000 63.225 63.200 0.042 0.000 0.593 1 M N 1.840 121.421 119.600 -0.031 0.000 2.383 1 M HA 0.379 4.859 4.480 -0.000 0.000 0.247 1 M C 1.508 177.823 176.300 0.026 0.000 1.117 1 M CA 0.540 55.819 55.300 -0.035 0.000 0.995 1 M CB -0.449 31.971 32.600 -0.299 0.000 1.480 1 M HN 0.410 nan 8.290 nan 0.000 0.485 2 E N 1.890 122.085 120.200 -0.008 0.000 2.118 2 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 2 E C 1.286 177.843 176.600 -0.071 0.000 0.992 2 E CA 1.619 57.998 56.400 -0.035 0.000 0.804 2 E CB 0.032 29.710 29.700 -0.036 0.000 0.741 2 E HN 0.312 nan 8.360 nan 0.000 0.458 3 N N -0.580 118.041 118.700 -0.131 0.000 2.521 3 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 3 N C -0.806 174.416 175.510 -0.480 0.000 1.146 3 N CA 0.413 53.276 53.050 -0.312 0.000 0.893 3 N CB 0.048 38.279 38.487 -0.427 0.000 0.975 3 N HN 0.108 nan 8.380 nan 0.000 0.451 4 F N 0.484 120.372 119.950 -0.103 0.000 2.444 4 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 4 F C 0.505 176.240 175.800 -0.108 0.000 1.121 4 F CA -1.101 56.834 58.000 -0.108 0.000 0.997 4 F CB 1.511 40.429 39.000 -0.137 0.000 1.130 4 F HN -0.270 nan 8.300 nan 0.000 0.454 5 Q N 3.722 123.566 119.800 0.072 0.000 2.325 5 Q HA 0.318 4.658 4.340 -0.000 0.000 0.262 5 Q C -0.887 175.123 176.000 0.017 0.000 0.968 5 Q CA -0.775 55.036 55.803 0.014 0.000 0.877 5 Q CB 1.220 29.948 28.738 -0.016 0.000 1.253 5 Q HN 0.487 nan 8.270 nan 0.000 0.448 6 K N 2.252 122.638 120.400 -0.024 0.000 2.401 6 K HA 0.150 4.470 4.320 -0.000 0.000 0.278 6 K C 0.117 176.711 176.600 -0.010 0.000 1.018 6 K CA 0.020 56.283 56.287 -0.040 0.000 0.981 6 K CB 0.744 33.169 32.500 -0.126 0.000 0.933 6 K HN 0.583 nan 8.250 nan 0.000 0.477 7 V N 2.642 122.563 119.914 0.012 0.000 2.743 7 V HA 0.053 4.173 4.120 -0.000 0.000 0.237 7 V C 0.007 176.125 176.094 0.040 0.000 1.113 7 V CA 0.797 63.099 62.300 0.004 0.000 1.141 7 V CB -0.041 31.756 31.823 -0.043 0.000 0.873 7 V HN 0.957 nan 8.190 nan 0.000 0.486 8 E N -0.037 120.217 120.200 0.089 0.000 2.401 8 E HA 0.280 4.630 4.350 -0.000 0.000 0.280 8 E C -1.175 175.553 176.600 0.214 0.000 1.039 8 E CA -0.839 55.638 56.400 0.128 0.000 0.814 8 E CB 1.842 31.588 29.700 0.078 0.000 1.275 8 E HN 0.108 nan 8.360 nan 0.000 0.448 9 K N 2.209 122.725 120.400 0.194 0.000 2.298 9 K HA 0.223 4.543 4.320 -0.000 0.000 0.280 9 K C 0.154 176.738 176.600 -0.026 0.000 1.032 9 K CA -0.197 56.100 56.287 0.017 0.000 0.958 9 K CB 0.631 33.094 32.500 -0.062 0.000 0.978 9 K HN 0.617 nan 8.250 nan 0.000 0.472 10 I N 2.057 122.577 120.570 -0.084 0.000 2.556 10 I HA 0.171 4.341 4.170 -0.000 0.000 0.251 10 I C 1.121 177.186 176.117 -0.087 0.000 1.105 10 I CA 0.624 61.903 61.300 -0.035 0.000 1.436 10 I CB 0.415 38.421 38.000 0.010 0.000 1.139 10 I HN 0.902 nan 8.210 nan 0.000 0.438 11 G N 0.278 108.982 108.800 -0.160 0.000 2.317 11 G HA2 0.258 4.218 3.960 -0.000 0.000 0.293 11 G HA3 0.258 4.218 3.960 -0.000 0.000 0.293 11 G C -1.694 173.095 174.900 -0.185 0.000 1.287 11 G CA -0.700 44.312 45.100 -0.148 0.000 0.850 11 G HN 0.034 nan 8.290 nan 0.000 0.515 12 E N -0.266 119.847 120.200 -0.146 0.000 2.216 12 E HA 0.535 4.884 4.350 -0.000 0.000 0.260 12 E C 0.482 177.007 176.600 -0.125 0.000 0.880 12 E CA -0.508 55.806 56.400 -0.143 0.000 0.765 12 E CB 2.077 31.711 29.700 -0.109 0.000 1.174 12 E HN 0.707 nan 8.360 nan 0.000 0.417 13 G N 0.831 109.542 108.800 -0.149 0.000 2.829 13 G HA2 0.011 3.971 3.960 -0.000 0.000 0.173 13 G HA3 0.011 3.971 3.960 -0.000 0.000 0.173 13 G C 1.164 176.017 174.900 -0.079 0.000 1.476 13 G CA 0.387 45.410 45.100 -0.128 0.000 1.072 13 G HN 0.520 nan 8.290 nan 0.000 0.577 14 T N -2.143 112.386 114.554 -0.041 0.000 2.788 14 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 14 T C 0.642 175.436 174.700 0.156 0.000 1.044 14 T CA 1.715 63.852 62.100 0.062 0.000 1.139 14 T CB -0.533 68.411 68.868 0.127 0.000 0.867 14 T HN 0.880 nan 8.240 nan 0.000 0.454 15 Y N -1.290 118.992 120.300 -0.031 0.000 2.638 15 Y HA 0.612 5.162 4.550 0.000 0.000 0.335 15 Y C 0.401 176.285 175.900 -0.027 0.000 1.155 15 Y CA -1.489 56.595 58.100 -0.025 0.000 1.046 15 Y CB 0.960 39.411 38.460 -0.016 0.000 1.303 15 Y HN 0.505 nan 8.280 nan 0.000 0.460 16 G N 0.259 109.042 108.800 -0.028 0.000 2.692 16 G HA2 0.053 4.013 3.960 -0.000 0.000 0.248 16 G HA3 0.053 4.013 3.960 -0.000 0.000 0.248 16 G C -1.617 173.190 174.900 -0.156 0.000 1.340 16 G CA -0.221 44.812 45.100 -0.112 0.000 0.896 16 G HN 1.377 nan 8.290 nan 0.000 0.570 17 V N -0.762 119.062 119.914 -0.151 0.000 2.760 17 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 17 V C 0.206 176.132 176.094 -0.280 0.000 1.077 17 V CA -0.699 61.459 62.300 -0.237 0.000 0.910 17 V CB 1.934 33.602 31.823 -0.258 0.000 1.008 17 V HN 1.014 nan 8.190 nan 0.000 0.424 18 V N 4.549 124.254 119.914 -0.349 0.000 2.398 18 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 18 V C -1.042 174.852 176.094 -0.332 0.000 1.026 18 V CA -0.600 61.566 62.300 -0.224 0.000 0.868 18 V CB 1.256 32.988 31.823 -0.151 0.000 0.982 18 V HN 0.754 nan 8.190 nan 0.000 0.443 19 Y N 2.377 122.703 120.300 0.043 0.000 2.468 19 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 19 Y C 0.317 176.256 175.900 0.064 0.000 1.021 19 Y CA -0.948 57.181 58.100 0.048 0.000 1.079 19 Y CB 1.624 40.108 38.460 0.040 0.000 1.226 19 Y HN 0.461 nan 8.280 nan 0.000 0.460 20 K N 1.899 122.424 120.400 0.210 0.000 2.276 20 K HA 0.743 5.063 4.320 -0.000 0.000 0.283 20 K C -1.023 175.597 176.600 0.033 0.000 1.044 20 K CA -0.127 56.194 56.287 0.057 0.000 0.944 20 K CB 0.374 32.824 32.500 -0.082 0.000 1.012 20 K HN 0.840 nan 8.250 nan 0.000 0.472 21 A N 3.954 126.771 122.820 -0.006 0.000 2.566 21 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 21 A C -1.505 176.107 177.584 0.047 0.000 1.112 21 A CA -1.095 50.965 52.037 0.037 0.000 0.707 21 A CB 1.261 20.309 19.000 0.080 0.000 1.302 21 A HN 0.915 nan 8.150 nan 0.000 0.409 22 R N 1.366 121.912 120.500 0.076 0.000 2.534 22 R HA 0.488 4.828 4.340 -0.000 0.000 0.301 22 R C -0.939 175.380 176.300 0.032 0.000 0.961 22 R CA -0.744 55.382 56.100 0.043 0.000 0.871 22 R CB 1.282 31.564 30.300 -0.030 0.000 1.170 22 R HN 0.571 nan 8.270 nan 0.000 0.446 23 N N 3.069 121.749 118.700 -0.033 0.000 2.427 23 N HA -0.021 4.719 4.740 -0.000 0.000 0.269 23 N C 0.098 175.477 175.510 -0.218 0.000 1.235 23 N CA 0.258 53.120 53.050 -0.315 0.000 0.934 23 N CB 1.010 39.346 38.487 -0.253 0.000 1.121 23 N HN 0.683 nan 8.380 nan 0.000 0.480 24 K N 3.064 123.314 120.400 -0.249 0.000 2.209 24 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 24 K C 1.445 177.964 176.600 -0.135 0.000 1.048 24 K CA 1.015 57.208 56.287 -0.157 0.000 0.940 24 K CB 0.256 32.668 32.500 -0.148 0.000 0.729 24 K HN 0.554 nan 8.250 nan 0.000 0.451 25 L N -0.148 120.975 121.223 -0.167 0.000 2.168 25 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 25 L C 2.429 179.243 176.870 -0.094 0.000 1.078 25 L CA 1.209 55.976 54.840 -0.122 0.000 0.780 25 L CB -0.204 41.776 42.059 -0.132 0.000 0.939 25 L HN 0.249 nan 8.230 nan 0.000 0.451 26 T N -4.685 109.808 114.554 -0.102 0.000 3.037 26 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 26 T C 1.513 176.185 174.700 -0.047 0.000 1.079 26 T CA 0.552 62.613 62.100 -0.065 0.000 1.067 26 T CB 0.772 69.606 68.868 -0.057 0.000 0.948 26 T HN 0.400 nan 8.240 nan 0.000 0.496 27 G N 1.531 110.296 108.800 -0.058 0.000 2.205 27 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 27 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 27 G C -0.099 174.788 174.900 -0.022 0.000 0.980 27 G CA 0.281 45.358 45.100 -0.039 0.000 0.632 27 G HN 0.889 nan 8.290 nan 0.000 0.533 28 E N 0.733 120.925 120.200 -0.013 0.000 2.415 28 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 28 E C 0.331 176.950 176.600 0.031 0.000 0.995 28 E CA -0.339 56.074 56.400 0.021 0.000 0.915 28 E CB 0.606 30.331 29.700 0.042 0.000 0.951 28 E HN 0.189 nan 8.360 nan 0.000 0.449 29 V N 5.902 125.826 119.914 0.017 0.000 2.465 29 V HA 0.264 4.384 4.120 -0.000 0.000 0.279 29 V C 0.359 176.484 176.094 0.051 0.000 1.045 29 V CA -0.360 61.913 62.300 -0.045 0.000 0.938 29 V CB 0.827 32.533 31.823 -0.194 0.000 0.986 29 V HN 0.569 nan 8.190 nan 0.000 0.467 30 V N 1.881 121.842 119.914 0.077 0.000 3.141 30 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 30 V C -0.089 176.141 176.094 0.226 0.000 1.157 30 V CA -1.097 61.315 62.300 0.188 0.000 1.041 30 V CB 1.977 33.907 31.823 0.178 0.000 1.071 30 V HN 1.002 nan 8.190 nan 0.000 0.441 31 A N 2.291 125.292 122.820 0.301 0.000 2.276 31 A HA 0.832 5.152 4.320 -0.000 0.000 0.316 31 A C -0.607 177.123 177.584 0.242 0.000 1.229 31 A CA -0.599 51.611 52.037 0.288 0.000 0.851 31 A CB 0.404 19.549 19.000 0.242 0.000 1.165 31 A HN 0.918 nan 8.150 nan 0.000 0.513 32 L N 2.618 123.958 121.223 0.195 0.000 2.280 32 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 32 L C 0.249 177.273 176.870 0.257 0.000 1.023 32 L CA -0.427 54.514 54.840 0.168 0.000 0.819 32 L CB 1.595 43.700 42.059 0.077 0.000 1.212 32 L HN 0.754 nan 8.230 nan 0.000 0.420 33 K N 4.760 125.308 120.400 0.247 0.000 2.264 33 K HA 0.225 4.545 4.320 -0.000 0.000 0.277 33 K C -0.424 176.231 176.600 0.092 0.000 1.067 33 K CA -0.525 55.853 56.287 0.151 0.000 0.900 33 K CB 0.790 33.399 32.500 0.182 0.000 1.124 33 K HN 0.354 nan 8.250 nan 0.000 0.469 34 K N 5.693 126.139 120.400 0.077 0.000 2.201 34 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 34 K C -0.982 175.543 176.600 -0.125 0.000 1.027 34 K CA -0.494 55.720 56.287 -0.121 0.000 0.909 34 K CB 0.645 33.161 32.500 0.028 0.000 1.062 34 K HN 0.583 nan 8.250 nan 0.000 0.465 35 I N 4.842 125.296 120.570 -0.194 0.000 2.447 35 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 35 I C -0.127 175.942 176.117 -0.081 0.000 1.023 35 I CA -1.059 60.217 61.300 -0.040 0.000 1.083 35 I CB 1.602 39.649 38.000 0.078 0.000 1.245 35 I HN 0.381 nan 8.210 nan 0.000 0.434 36 R N 6.128 126.613 120.500 -0.025 0.000 2.442 36 R HA 0.432 4.772 4.340 -0.000 0.000 0.291 36 R C -0.714 175.578 176.300 -0.013 0.000 1.069 36 R CA -0.339 55.746 56.100 -0.026 0.000 1.022 36 R CB 0.411 30.710 30.300 -0.001 0.000 0.976 36 R HN 0.563 nan 8.270 nan 0.000 0.443 37 L N 3.181 124.393 121.223 -0.017 0.000 2.282 37 L HA 0.233 4.573 4.340 -0.000 0.000 0.288 37 L C 0.132 177.002 176.870 0.000 0.000 1.033 37 L CA -0.592 54.245 54.840 -0.006 0.000 0.807 37 L CB 1.346 43.406 42.059 0.001 0.000 1.209 37 L HN 0.315 nan 8.230 nan 0.000 0.423 38 D N 2.680 123.079 120.400 -0.000 0.000 2.671 38 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 38 D C 0.423 176.725 176.300 0.004 0.000 1.102 38 D CA 0.149 54.149 54.000 0.001 0.000 1.044 38 D CB 0.172 40.971 40.800 -0.002 0.000 1.113 38 D HN 0.442 nan 8.370 nan 0.000 0.480 39 T N 0.443 115.001 114.554 0.007 0.000 2.900 39 T HA 0.016 4.366 4.350 -0.000 0.000 0.307 39 T C 1.130 175.834 174.700 0.007 0.000 1.065 39 T CA -0.091 62.014 62.100 0.009 0.000 1.105 39 T CB 0.919 69.795 68.868 0.012 0.000 0.979 39 T HN 0.293 nan 8.240 nan 0.000 0.544 40 E N -1.204 119.000 120.200 0.007 0.000 3.991 40 E HA -0.222 4.128 4.350 -0.000 0.000 0.331 40 E C 0.904 177.507 176.600 0.004 0.000 0.628 40 E CA 2.156 58.559 56.400 0.005 0.000 1.192 40 E CB -1.961 27.742 29.700 0.006 0.000 1.683 40 E HN 0.770 nan 8.360 nan 0.000 0.416 41 T N -1.399 113.157 114.554 0.003 0.000 2.090 41 T HA 0.264 4.614 4.350 -0.000 0.000 0.179 41 T C 0.837 175.537 174.700 -0.000 0.000 0.687 41 T CA -0.184 61.917 62.100 0.002 0.000 1.523 41 T CB 0.093 68.963 68.868 0.002 0.000 3.135 41 T HN -0.089 nan 8.240 nan 0.000 0.403 42 E N 0.714 120.913 120.200 -0.002 0.000 2.526 42 E HA 0.371 4.721 4.350 -0.000 0.000 0.208 42 E C 1.107 177.702 176.600 -0.008 0.000 0.997 42 E CA 0.450 56.846 56.400 -0.006 0.000 0.961 42 E CB 0.467 30.162 29.700 -0.009 0.000 1.030 42 E HN 0.783 nan 8.360 nan 0.000 0.483 43 G N 1.023 109.821 108.800 -0.004 0.000 2.525 43 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 43 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 43 G C 0.016 174.911 174.900 -0.009 0.000 1.238 43 G CA -0.172 44.926 45.100 -0.002 0.000 0.926 43 G HN 0.081 nan 8.290 nan 0.000 0.574 44 V N 3.931 123.840 119.914 -0.008 0.000 2.521 44 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 44 V C -1.104 174.959 176.094 -0.051 0.000 1.034 44 V CA -0.312 61.976 62.300 -0.020 0.000 1.045 44 V CB 0.796 32.617 31.823 -0.003 0.000 0.974 44 V HN 0.699 nan 8.190 nan 0.000 0.480 45 P HA 0.070 nan 4.420 nan 0.000 0.266 45 P C 0.971 178.169 177.300 -0.170 0.000 1.195 45 P CA 0.060 63.077 63.100 -0.140 0.000 0.768 45 P CB 0.751 32.321 31.700 -0.217 0.000 0.838 46 S N 1.624 117.242 115.700 -0.137 0.000 2.400 46 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 46 S C 1.745 176.243 174.600 -0.169 0.000 1.025 46 S CA 1.852 59.983 58.200 -0.115 0.000 0.993 46 S CB -1.855 61.301 63.200 -0.072 0.000 0.808 46 S HN 0.635 nan 8.310 nan 0.000 0.478 47 T N 0.747 115.131 114.554 -0.284 0.000 2.720 47 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 47 T C 2.003 176.421 174.700 -0.469 0.000 1.037 47 T CA 1.319 63.181 62.100 -0.397 0.000 1.144 47 T CB -1.008 67.477 68.868 -0.638 0.000 0.864 47 T HN 0.604 nan 8.240 nan 0.000 0.444 48 A N 1.358 123.814 122.820 -0.607 0.000 1.898 48 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 48 A C 2.410 179.959 177.584 -0.058 0.000 1.181 48 A CA 1.199 53.094 52.037 -0.236 0.000 0.620 48 A CB -0.846 18.073 19.000 -0.134 0.000 0.819 48 A HN 0.553 nan 8.150 nan 0.000 0.442 49 I N -0.719 119.801 120.570 -0.083 0.000 2.208 49 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 49 I C 2.837 178.947 176.117 -0.011 0.000 1.097 49 I CA 1.509 62.790 61.300 -0.031 0.000 1.363 49 I CB -0.234 37.745 38.000 -0.036 0.000 1.051 49 I HN 0.298 nan 8.210 nan 0.000 0.413 50 R N 0.093 120.581 120.500 -0.019 0.000 2.066 50 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 50 R C 2.270 178.605 176.300 0.059 0.000 1.131 50 R CA 1.550 57.658 56.100 0.013 0.000 0.955 50 R CB -0.367 29.935 30.300 0.005 0.000 0.851 50 R HN 0.415 nan 8.270 nan 0.000 0.432 51 E N 1.083 121.342 120.200 0.098 0.000 2.051 51 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 51 E C 1.927 178.594 176.600 0.113 0.000 0.991 51 E CA 1.196 57.705 56.400 0.181 0.000 0.799 51 E CB -0.011 29.881 29.700 0.320 0.000 0.748 51 E HN 0.257 nan 8.360 nan 0.000 0.449 52 I N 1.193 121.814 120.570 0.084 0.000 2.163 52 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 52 I C 2.820 178.940 176.117 0.004 0.000 1.081 52 I CA 1.352 62.669 61.300 0.028 0.000 1.353 52 I CB -0.516 37.493 38.000 0.015 0.000 1.054 52 I HN 0.204 nan 8.210 nan 0.000 0.407 53 S N 1.549 117.255 115.700 0.012 0.000 2.374 53 S HA -0.181 4.288 4.470 -0.000 0.000 0.227 53 S C 1.982 176.579 174.600 -0.005 0.000 1.037 53 S CA 1.293 59.495 58.200 0.004 0.000 1.024 53 S CB -0.965 62.238 63.200 0.006 0.000 0.861 53 S HN 0.420 nan 8.310 nan 0.000 0.456 54 L N -0.223 121.000 121.223 0.000 0.000 2.131 54 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 54 L C 2.529 179.346 176.870 -0.087 0.000 1.087 54 L CA 0.380 55.212 54.840 -0.013 0.000 0.767 54 L CB -0.529 41.555 42.059 0.042 0.000 0.917 54 L HN 0.268 nan 8.230 nan 0.000 0.441 55 L N 0.326 121.470 121.223 -0.132 0.000 2.131 55 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 55 L C 2.441 179.243 176.870 -0.112 0.000 1.092 55 L CA 1.666 56.383 54.840 -0.205 0.000 0.759 55 L CB -0.779 41.196 42.059 -0.140 0.000 0.903 55 L HN 0.164 nan 8.230 nan 0.000 0.435 56 K N -0.801 119.559 120.400 -0.067 0.000 2.209 56 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 56 K C 1.885 178.472 176.600 -0.022 0.000 1.048 56 K CA 1.219 57.480 56.287 -0.042 0.000 0.940 56 K CB 0.048 32.532 32.500 -0.027 0.000 0.729 56 K HN 0.432 nan 8.250 nan 0.000 0.451 57 E N 0.250 120.440 120.200 -0.017 0.000 2.170 57 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 57 E C 0.052 176.672 176.600 0.032 0.000 0.981 57 E CA 0.255 56.663 56.400 0.014 0.000 0.830 57 E CB 0.289 30.002 29.700 0.021 0.000 0.775 57 E HN 0.141 nan 8.360 nan 0.000 0.470 58 L N 2.669 123.893 121.223 0.001 0.000 2.387 58 L HA 0.151 4.491 4.340 -0.000 0.000 0.267 58 L C 0.064 176.946 176.870 0.020 0.000 1.197 58 L CA -0.173 54.714 54.840 0.078 0.000 1.070 58 L CB -0.248 41.800 42.059 -0.018 0.000 1.349 58 L HN 0.047 nan 8.230 nan 0.000 0.422 59 N N 3.055 121.775 118.700 0.034 0.000 2.500 59 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 59 N C -1.101 174.212 175.510 -0.329 0.000 1.022 59 N CA -0.260 52.733 53.050 -0.095 0.000 0.935 59 N CB 0.520 38.984 38.487 -0.038 0.000 1.147 59 N HN 0.488 nan 8.380 nan 0.000 0.512 60 H N 4.029 122.811 119.070 -0.480 0.000 3.038 60 H HA 0.219 4.775 4.556 -0.000 0.000 0.362 60 H C -2.224 172.907 175.328 -0.329 0.000 1.167 60 H CA -1.224 54.442 56.048 -0.636 0.000 1.197 60 H CB 2.544 31.648 29.762 -1.097 0.000 1.840 60 H HN 0.379 nan 8.280 nan 0.000 0.540 61 P HA -0.067 nan 4.420 nan 0.000 0.223 61 P C -0.025 177.215 177.300 -0.100 0.000 1.144 61 P CA 1.135 64.058 63.100 -0.294 0.000 0.783 61 P CB 0.304 31.795 31.700 -0.348 0.000 0.771 62 N N -0.893 117.874 118.700 0.111 0.000 2.275 62 N HA 0.248 4.988 4.740 -0.000 0.000 0.236 62 N C -0.081 175.480 175.510 0.086 0.000 1.154 62 N CA -0.138 52.976 53.050 0.106 0.000 0.866 62 N CB 0.319 38.874 38.487 0.113 0.000 1.093 62 N HN 0.135 nan 8.380 nan 0.000 0.515 63 I N 0.643 121.260 120.570 0.079 0.000 2.436 63 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 63 I C -0.103 176.036 176.117 0.038 0.000 1.010 63 I CA -1.135 60.212 61.300 0.079 0.000 1.098 63 I CB 2.189 40.210 38.000 0.035 0.000 1.266 63 I HN -0.177 nan 8.210 nan 0.000 0.434 64 V N 6.879 126.837 119.914 0.074 0.000 2.644 64 V HA -0.074 4.046 4.120 -0.000 0.000 0.305 64 V C 0.434 176.595 176.094 0.112 0.000 1.053 64 V CA 0.489 62.829 62.300 0.067 0.000 1.186 64 V CB 0.705 32.547 31.823 0.032 0.000 0.895 64 V HN 0.716 nan 8.190 nan 0.000 0.490 65 K N 5.620 126.091 120.400 0.119 0.000 2.276 65 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 65 K C -0.645 176.037 176.600 0.136 0.000 1.062 65 K CA -0.687 55.650 56.287 0.083 0.000 0.918 65 K CB 0.889 33.410 32.500 0.034 0.000 1.055 65 K HN 0.645 nan 8.250 nan 0.000 0.477 66 L N 6.488 127.712 121.223 0.002 0.000 2.313 66 L HA 0.169 4.509 4.340 -0.000 0.000 0.282 66 L C 0.131 176.891 176.870 -0.184 0.000 1.092 66 L CA 0.382 55.058 54.840 -0.273 0.000 0.831 66 L CB 0.637 42.492 42.059 -0.339 0.000 1.159 66 L HN 0.828 nan 8.230 nan 0.000 0.442 67 L N 2.750 123.858 121.223 -0.191 0.000 2.253 67 L HA 0.354 4.694 4.340 -0.000 0.000 0.205 67 L C 0.076 176.898 176.870 -0.081 0.000 1.078 67 L CA 0.268 55.057 54.840 -0.085 0.000 0.805 67 L CB -0.030 42.016 42.059 -0.022 0.000 0.963 67 L HN 0.621 nan 8.230 nan 0.000 0.459 68 D N -1.697 118.624 120.400 -0.133 0.000 2.623 68 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 68 D C -1.474 174.747 176.300 -0.132 0.000 1.241 68 D CA -0.214 53.735 54.000 -0.084 0.000 0.788 68 D CB 2.855 43.647 40.800 -0.014 0.000 1.413 68 D HN -0.330 nan 8.370 nan 0.000 0.429 69 V N 2.690 122.559 119.914 -0.076 0.000 2.443 69 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 69 V C -0.021 176.043 176.094 -0.049 0.000 1.021 69 V CA -0.604 61.635 62.300 -0.102 0.000 0.848 69 V CB 1.312 33.071 31.823 -0.108 0.000 0.998 69 V HN 0.431 nan 8.190 nan 0.000 0.424 70 I N 4.332 124.875 120.570 -0.045 0.000 2.339 70 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 70 I C -0.275 175.858 176.117 0.027 0.000 0.994 70 I CA -0.353 60.973 61.300 0.044 0.000 1.191 70 I CB 1.055 39.090 38.000 0.058 0.000 1.343 70 I HN 0.605 nan 8.210 nan 0.000 0.458 71 H N 3.574 122.694 119.070 0.084 0.000 2.489 71 H HA 0.512 5.068 4.556 -0.000 0.000 0.322 71 H C 0.095 175.473 175.328 0.083 0.000 1.091 71 H CA -0.125 55.966 56.048 0.071 0.000 1.291 71 H CB 1.348 31.135 29.762 0.040 0.000 1.436 71 H HN 0.630 nan 8.280 nan 0.000 0.480 72 T N -1.010 113.658 114.554 0.190 0.000 2.887 72 T HA 0.162 4.512 4.350 -0.000 0.000 0.292 72 T C 1.156 175.925 174.700 0.115 0.000 1.087 72 T CA -0.983 61.204 62.100 0.144 0.000 1.009 72 T CB 1.817 70.770 68.868 0.142 0.000 1.203 72 T HN 0.714 nan 8.240 nan 0.000 0.518 73 E N 0.521 120.771 120.200 0.082 0.000 2.097 73 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 73 E C 1.122 177.752 176.600 0.050 0.000 1.000 73 E CA 1.771 58.207 56.400 0.060 0.000 0.804 73 E CB -0.059 29.667 29.700 0.044 0.000 0.740 73 E HN 0.605 nan 8.360 nan 0.000 0.454 74 N N -0.314 118.412 118.700 0.044 0.000 2.250 74 N HA 0.112 4.852 4.740 -0.000 0.000 0.190 74 N C -0.495 175.012 175.510 -0.005 0.000 1.116 74 N CA 0.279 53.343 53.050 0.023 0.000 0.881 74 N CB 0.987 39.489 38.487 0.025 0.000 1.006 74 N HN -0.034 nan 8.380 nan 0.000 0.491 75 K N 0.251 120.642 120.400 -0.015 0.000 2.523 75 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 75 K C -1.597 174.918 176.600 -0.142 0.000 0.932 75 K CA -0.553 55.659 56.287 -0.125 0.000 0.812 75 K CB 2.476 34.848 32.500 -0.214 0.000 1.326 75 K HN -0.203 nan 8.250 nan 0.000 0.433 76 L N 2.966 124.054 121.223 -0.225 0.000 2.317 76 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 76 L C -1.440 175.237 176.870 -0.322 0.000 1.024 76 L CA -0.316 54.395 54.840 -0.215 0.000 0.810 76 L CB 0.795 42.758 42.059 -0.161 0.000 1.240 76 L HN 0.531 nan 8.230 nan 0.000 0.427 77 Y N 4.348 124.581 120.300 -0.111 0.000 2.328 77 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 77 Y C -0.377 175.431 175.900 -0.154 0.000 0.960 77 Y CA -0.644 57.393 58.100 -0.106 0.000 1.134 77 Y CB 1.412 39.791 38.460 -0.134 0.000 1.166 77 Y HN 0.282 nan 8.280 nan 0.000 0.464 78 L N 4.951 126.177 121.223 0.005 0.000 2.264 78 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 78 L C -0.638 176.113 176.870 -0.199 0.000 1.044 78 L CA -1.030 53.709 54.840 -0.169 0.000 0.807 78 L CB 0.944 42.892 42.059 -0.184 0.000 1.192 78 L HN 0.331 nan 8.230 nan 0.000 0.425 79 V N 4.266 123.999 119.914 -0.302 0.000 2.364 79 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 79 V C -0.133 175.790 176.094 -0.285 0.000 1.036 79 V CA -0.162 61.999 62.300 -0.232 0.000 0.880 79 V CB 0.665 32.370 31.823 -0.196 0.000 0.991 79 V HN 0.390 nan 8.190 nan 0.000 0.460 80 F N 2.326 122.270 119.950 -0.009 0.000 2.507 80 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 80 F C 0.827 176.650 175.800 0.039 0.000 1.068 80 F CA -1.034 56.971 58.000 0.009 0.000 0.965 80 F CB 1.376 40.378 39.000 0.005 0.000 1.192 80 F HN 0.626 nan 8.300 nan 0.000 0.476 81 E N 1.280 121.625 120.200 0.242 0.000 2.452 81 E HA -0.018 4.332 4.350 -0.000 0.000 0.261 81 E C -1.089 175.613 176.600 0.171 0.000 0.987 81 E CA -0.237 56.263 56.400 0.166 0.000 0.926 81 E CB 0.519 30.277 29.700 0.096 0.000 0.934 81 E HN 0.461 nan 8.360 nan 0.000 0.452 82 F N 3.678 123.627 119.950 -0.001 0.000 2.410 82 F HA 0.348 4.875 4.527 -0.000 0.000 0.348 82 F C -1.051 174.654 175.800 -0.159 0.000 1.106 82 F CA -0.622 57.337 58.000 -0.068 0.000 1.163 82 F CB 0.513 39.465 39.000 -0.079 0.000 1.129 82 F HN 0.419 nan 8.300 nan 0.000 0.516 83 L N 6.245 126.936 121.223 -0.887 0.000 2.330 83 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 83 L C 1.256 177.397 176.870 -1.215 0.000 1.013 83 L CA -0.584 53.779 54.840 -0.794 0.000 0.816 83 L CB 1.497 43.310 42.059 -0.409 0.000 1.287 83 L HN 0.613 nan 8.230 nan 0.000 0.435 84 H N 0.470 119.231 119.070 -0.516 0.000 2.462 84 H HA 0.049 4.605 4.556 -0.000 0.000 0.292 84 H C 0.219 175.420 175.328 -0.211 0.000 1.049 84 H CA 0.761 56.635 56.048 -0.290 0.000 1.334 84 H CB 0.688 30.422 29.762 -0.048 0.000 1.404 84 H HN 0.521 nan 8.280 nan 0.000 0.544 85 Q N 0.600 120.325 119.800 -0.126 0.000 2.756 85 Q HA 0.172 4.512 4.340 -0.000 0.000 0.295 85 Q C -1.845 174.086 176.000 -0.116 0.000 0.903 85 Q CA -0.828 54.930 55.803 -0.076 0.000 0.768 85 Q CB 1.940 30.693 28.738 0.025 0.000 1.472 85 Q HN 0.237 nan 8.270 nan 0.000 0.416 86 D N 0.182 120.539 120.400 -0.071 0.000 2.268 86 D HA 0.241 4.880 4.640 -0.000 0.000 0.249 86 D C 0.573 176.864 176.300 -0.014 0.000 1.008 86 D CA -0.709 53.242 54.000 -0.081 0.000 0.939 86 D CB 1.005 41.754 40.800 -0.085 0.000 1.170 86 D HN 0.465 nan 8.370 nan 0.000 0.468 87 L N 0.663 121.862 121.223 -0.039 0.000 2.131 87 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 87 L C 1.956 178.907 176.870 0.135 0.000 1.092 87 L CA 1.772 56.645 54.840 0.053 0.000 0.759 87 L CB -0.779 41.263 42.059 -0.027 0.000 0.903 87 L HN 0.561 nan 8.230 nan 0.000 0.435 88 K N 0.192 120.630 120.400 0.064 0.000 2.026 88 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 88 K C 2.027 178.677 176.600 0.083 0.000 1.048 88 K CA 1.799 58.130 56.287 0.073 0.000 0.929 88 K CB -0.159 32.365 32.500 0.039 0.000 0.713 88 K HN 0.323 nan 8.250 nan 0.000 0.439 89 K N -0.905 119.543 120.400 0.079 0.000 2.148 89 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 89 K C 2.034 178.704 176.600 0.117 0.000 1.050 89 K CA 1.139 57.472 56.287 0.077 0.000 0.942 89 K CB -0.261 32.276 32.500 0.060 0.000 0.724 89 K HN 0.125 nan 8.250 nan 0.000 0.446 90 F N 1.761 121.721 119.950 0.016 0.000 2.113 90 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 90 F C 2.057 177.887 175.800 0.049 0.000 1.103 90 F CA 1.404 59.425 58.000 0.036 0.000 1.248 90 F CB -0.126 38.913 39.000 0.064 0.000 0.999 90 F HN -0.110 nan 8.300 nan 0.000 0.475 91 M N -0.035 119.573 119.600 0.015 0.000 2.117 91 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 91 M C 1.789 178.029 176.300 -0.100 0.000 1.065 91 M CA 1.805 57.061 55.300 -0.075 0.000 1.114 91 M CB -0.566 32.072 32.600 0.062 0.000 1.361 91 M HN 0.053 nan 8.290 nan 0.000 0.408 92 D N 0.482 120.859 120.400 -0.039 0.000 2.097 92 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 92 D C 1.952 178.210 176.300 -0.071 0.000 0.989 92 D CA 1.675 55.656 54.000 -0.032 0.000 0.827 92 D CB -0.218 40.585 40.800 0.004 0.000 0.966 92 D HN 0.337 nan 8.370 nan 0.000 0.456 93 A N 0.188 122.950 122.820 -0.098 0.000 2.070 93 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 93 A C 2.041 179.511 177.584 -0.190 0.000 1.159 93 A CA 1.246 53.210 52.037 -0.122 0.000 0.656 93 A CB -0.103 18.839 19.000 -0.098 0.000 0.800 93 A HN 0.126 nan 8.150 nan 0.000 0.453 94 S N -0.580 114.950 115.700 -0.285 0.000 2.582 94 S HA 0.426 4.896 4.470 -0.000 0.000 0.234 94 S C 1.709 176.216 174.600 -0.155 0.000 0.961 94 S CA 0.283 58.315 58.200 -0.281 0.000 0.953 94 S CB 0.240 63.146 63.200 -0.489 0.000 0.800 94 S HN 0.718 nan 8.310 nan 0.000 0.471 95 A N 1.874 124.629 122.820 -0.109 0.000 1.917 95 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 95 A C 1.806 179.358 177.584 -0.053 0.000 1.182 95 A CA 1.483 53.480 52.037 -0.066 0.000 0.633 95 A CB -0.368 18.606 19.000 -0.044 0.000 0.819 95 A HN 0.428 nan 8.150 nan 0.000 0.448 96 L N -0.446 120.748 121.223 -0.049 0.000 2.145 96 L HA -0.024 4.316 4.340 -0.000 0.000 0.201 96 L C 2.871 179.722 176.870 -0.031 0.000 1.075 96 L CA 2.310 57.130 54.840 -0.033 0.000 0.773 96 L CB -2.001 40.044 42.059 -0.024 0.000 0.936 96 L HN 0.618 nan 8.230 nan 0.000 0.451 97 T N -2.370 112.164 114.554 -0.034 0.000 2.904 97 T HA 0.261 4.611 4.350 -0.000 0.000 0.267 97 T C 1.149 175.835 174.700 -0.024 0.000 1.059 97 T CA 0.626 62.715 62.100 -0.018 0.000 1.137 97 T CB -0.448 68.421 68.868 0.001 0.000 0.879 97 T HN 0.478 nan 8.240 nan 0.000 0.467 98 G N 0.906 109.677 108.800 -0.048 0.000 2.796 98 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.571 98 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.571 98 G C -0.810 174.066 174.900 -0.041 0.000 1.370 98 G CA -0.461 44.614 45.100 -0.042 0.000 0.856 98 G HN 0.684 nan 8.290 nan 0.000 0.538 99 I N 1.544 122.111 120.570 -0.006 0.000 2.418 99 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 99 I C -2.050 174.105 176.117 0.063 0.000 1.008 99 I CA -2.058 59.271 61.300 0.048 0.000 1.104 99 I CB 2.307 40.376 38.000 0.114 0.000 1.264 99 I HN 0.262 nan 8.210 nan 0.000 0.438 100 P HA -0.019 nan 4.420 nan 0.000 0.264 100 P C 0.852 178.176 177.300 0.039 0.000 1.183 100 P CA -0.286 62.835 63.100 0.036 0.000 0.763 100 P CB 0.721 32.434 31.700 0.022 0.000 0.807 101 L N 5.621 126.871 121.223 0.044 0.000 2.043 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 101 L C -0.766 176.125 176.870 0.036 0.000 1.075 101 L CA 2.710 57.594 54.840 0.073 0.000 0.752 101 L CB -2.265 39.838 42.059 0.075 0.000 0.891 101 L HN 0.371 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.883 179.140 177.300 -0.072 0.000 1.150 102 P CA 0.965 64.032 63.100 -0.056 0.000 0.837 102 P CB 0.023 31.688 31.700 -0.057 0.000 0.786 103 L N -0.920 120.243 121.223 -0.100 0.000 2.109 103 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 103 L C 2.150 178.862 176.870 -0.263 0.000 1.086 103 L CA 1.561 56.238 54.840 -0.271 0.000 0.760 103 L CB -1.034 40.849 42.059 -0.292 0.000 0.910 103 L HN -0.130 nan 8.230 nan 0.000 0.437 104 I N -0.635 119.930 120.570 -0.010 0.000 2.226 104 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 104 I C 2.522 178.788 176.117 0.248 0.000 1.100 104 I CA 1.436 62.845 61.300 0.181 0.000 1.374 104 I CB -0.418 37.752 38.000 0.283 0.000 1.057 104 I HN 0.289 nan 8.210 nan 0.000 0.413 105 K N 0.621 121.138 120.400 0.195 0.000 2.026 105 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 105 K C 2.413 179.184 176.600 0.284 0.000 1.048 105 K CA 1.845 58.260 56.287 0.213 0.000 0.929 105 K CB -0.117 32.312 32.500 -0.120 0.000 0.713 105 K HN 0.134 nan 8.250 nan 0.000 0.439 106 S N -0.425 115.355 115.700 0.133 0.000 2.348 106 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 106 S C 1.968 176.753 174.600 0.308 0.000 1.033 106 S CA 1.119 59.419 58.200 0.166 0.000 1.010 106 S CB -0.451 62.773 63.200 0.040 0.000 0.891 106 S HN 0.371 nan 8.310 nan 0.000 0.442 107 Y N 1.197 121.574 120.300 0.127 0.000 2.114 107 Y HA -0.088 4.462 4.550 0.000 0.000 0.282 107 Y C 2.415 178.371 175.900 0.093 0.000 1.165 107 Y CA 0.939 59.091 58.100 0.087 0.000 1.148 107 Y CB -1.376 37.134 38.460 0.082 0.000 0.972 107 Y HN 0.320 nan 8.280 nan 0.000 0.504 108 L N -0.936 120.479 121.223 0.320 0.000 2.046 108 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 108 L C 2.260 179.230 176.870 0.166 0.000 1.077 108 L CA 1.399 56.367 54.840 0.213 0.000 0.747 108 L CB -1.135 40.992 42.059 0.114 0.000 0.896 108 L HN 0.104 nan 8.230 nan 0.000 0.432 109 F N 0.356 120.292 119.950 -0.023 0.000 2.095 109 F HA -0.287 4.240 4.527 0.000 0.000 0.298 109 F C 2.519 178.173 175.800 -0.242 0.000 1.104 109 F CA 2.144 59.851 58.000 -0.488 0.000 1.232 109 F CB -0.426 38.333 39.000 -0.401 0.000 0.987 109 F HN 0.236 nan 8.300 nan 0.000 0.475 110 Q N -0.178 119.597 119.800 -0.041 0.000 2.119 110 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 110 Q C 2.372 178.301 176.000 -0.118 0.000 0.972 110 Q CA 1.591 57.339 55.803 -0.091 0.000 0.847 110 Q CB -0.257 28.507 28.738 0.043 0.000 0.903 110 Q HN 0.458 nan 8.270 nan 0.000 0.433 111 L N 0.170 121.343 121.223 -0.083 0.000 2.083 111 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 111 L C 2.157 178.943 176.870 -0.140 0.000 1.083 111 L CA 0.911 55.690 54.840 -0.101 0.000 0.752 111 L CB -0.264 41.755 42.059 -0.068 0.000 0.899 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -1.081 120.041 121.223 -0.169 0.000 2.156 112 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 112 L C 2.628 179.356 176.870 -0.236 0.000 1.095 112 L CA 0.931 55.662 54.840 -0.182 0.000 0.770 112 L CB -0.369 41.585 42.059 -0.175 0.000 0.914 112 L HN 0.310 nan 8.230 nan 0.000 0.439 113 Q N -0.263 119.347 119.800 -0.316 0.000 2.046 113 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 113 Q C 2.349 178.147 176.000 -0.337 0.000 0.975 113 Q CA 1.482 57.121 55.803 -0.273 0.000 0.836 113 Q CB -0.410 28.188 28.738 -0.233 0.000 0.896 113 Q HN 0.593 nan 8.270 nan 0.000 0.428 114 G N 1.095 109.720 108.800 -0.291 0.000 2.446 114 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 114 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 114 G C 1.370 176.150 174.900 -0.200 0.000 1.168 114 G CA 0.709 45.613 45.100 -0.326 0.000 0.771 114 G HN 0.214 nan 8.290 nan 0.000 0.551 115 L N 1.189 122.297 121.223 -0.191 0.000 2.056 115 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 115 L C 3.148 179.838 176.870 -0.301 0.000 1.078 115 L CA 1.983 56.661 54.840 -0.271 0.000 0.749 115 L CB -0.641 41.242 42.059 -0.292 0.000 0.901 115 L HN 0.245 nan 8.230 nan 0.000 0.433 116 A N -1.128 121.600 122.820 -0.154 0.000 1.940 116 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 116 A C 2.277 179.897 177.584 0.060 0.000 1.176 116 A CA 1.954 53.979 52.037 -0.020 0.000 0.631 116 A CB -1.153 17.845 19.000 -0.003 0.000 0.814 116 A HN 0.503 nan 8.150 nan 0.000 0.446 117 F N 0.280 120.140 119.950 -0.150 0.000 2.102 117 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 117 F C 2.572 178.401 175.800 0.049 0.000 1.105 117 F CA 1.705 59.649 58.000 -0.093 0.000 1.239 117 F CB -0.538 38.198 39.000 -0.441 0.000 0.991 117 F HN 0.319 nan 8.300 nan 0.000 0.474 118 C N -0.086 119.302 119.300 0.148 0.000 2.398 118 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 118 C C 2.723 177.901 174.990 0.314 0.000 1.222 118 C CA 1.412 60.559 59.018 0.214 0.000 1.746 118 C CB -1.552 26.332 27.740 0.240 0.000 2.039 118 C HN 0.511 nan 8.230 nan 0.000 0.470 119 H N 1.060 120.256 119.070 0.210 0.000 2.389 119 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 119 H C 2.502 177.941 175.328 0.186 0.000 1.081 119 H CA 1.860 58.077 56.048 0.282 0.000 1.345 119 H CB -0.758 29.139 29.762 0.225 0.000 1.393 119 H HN 0.612 nan 8.280 nan 0.000 0.520 120 S N -0.143 115.675 115.700 0.197 0.000 2.555 120 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 120 S C 0.813 175.261 174.600 -0.253 0.000 0.978 120 S CA 0.611 58.806 58.200 -0.009 0.000 0.934 120 S CB -0.274 62.896 63.200 -0.050 0.000 0.766 120 S HN 0.454 nan 8.310 nan 0.000 0.533 121 H N 1.502 120.461 119.070 -0.185 0.000 2.486 121 H HA 0.373 4.929 4.556 -0.000 0.000 0.284 121 H C 0.346 175.537 175.328 -0.228 0.000 1.103 121 H CA -0.137 55.770 56.048 -0.237 0.000 1.089 121 H CB 0.211 29.781 29.762 -0.321 0.000 1.603 121 H HN 0.452 nan 8.280 nan 0.000 0.557 122 R N -1.497 118.834 120.500 -0.282 0.000 3.416 122 R HA -0.149 4.191 4.340 -0.000 0.000 0.263 122 R C -1.566 174.434 176.300 -0.499 0.000 1.053 122 R CA 0.513 56.056 56.100 -0.928 0.000 0.705 122 R CB -3.278 26.448 30.300 -0.957 0.000 1.124 122 R HN 0.117 nan 8.270 nan 0.000 0.444 123 V N 1.266 121.249 119.914 0.115 0.000 2.448 123 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 123 V C 0.591 177.048 176.094 0.604 0.000 1.025 123 V CA -0.863 61.635 62.300 0.331 0.000 0.859 123 V CB 1.782 33.781 31.823 0.294 0.000 0.988 123 V HN 0.314 nan 8.190 nan 0.000 0.431 124 L N 4.237 125.768 121.223 0.513 0.000 2.292 124 L HA 0.445 4.784 4.340 -0.000 0.000 0.284 124 L C 1.393 178.434 176.870 0.285 0.000 1.065 124 L CA -0.552 54.524 54.840 0.394 0.000 0.806 124 L CB 1.077 43.282 42.059 0.243 0.000 1.175 124 L HN 0.756 nan 8.230 nan 0.000 0.431 125 H N 4.641 123.811 119.070 0.167 0.000 2.294 125 H HA 0.017 4.573 4.556 0.000 0.000 0.306 125 H C 0.717 176.012 175.328 -0.055 0.000 1.065 125 H CA 1.446 57.450 56.048 -0.073 0.000 1.343 125 H CB 0.538 30.157 29.762 -0.237 0.000 1.396 125 H HN 0.610 nan 8.280 nan 0.000 0.506 126 R N -0.262 120.353 120.500 0.193 0.000 3.963 126 R HA -0.177 4.163 4.340 -0.000 0.000 0.394 126 R C -0.596 175.765 176.300 0.101 0.000 1.131 126 R CA 1.050 57.219 56.100 0.115 0.000 1.059 126 R CB -1.667 28.676 30.300 0.072 0.000 1.614 126 R HN 0.344 nan 8.270 nan 0.000 0.546 127 D N 0.157 120.714 120.400 0.262 0.000 2.996 127 D HA 0.202 4.842 4.640 -0.000 0.000 0.343 127 D C -0.612 175.741 176.300 0.089 0.000 1.574 127 D CA -0.202 53.886 54.000 0.148 0.000 0.773 127 D CB 0.374 41.201 40.800 0.045 0.000 1.241 127 D HN 0.119 nan 8.370 nan 0.000 0.469 128 L N 2.089 123.285 121.223 -0.044 0.000 2.433 128 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 128 L C 0.472 177.134 176.870 -0.347 0.000 1.128 128 L CA 0.378 55.047 54.840 -0.285 0.000 0.875 128 L CB 0.168 42.071 42.059 -0.259 0.000 1.171 128 L HN 0.075 nan 8.230 nan 0.000 0.463 129 K N 2.543 122.680 120.400 -0.438 0.000 2.575 129 K HA 0.458 4.778 4.320 -0.000 0.000 0.279 129 K C -2.809 173.551 176.600 -0.401 0.000 0.969 129 K CA -1.646 54.209 56.287 -0.719 0.000 0.868 129 K CB 1.739 33.850 32.500 -0.648 0.000 1.457 129 K HN -0.132 nan 8.250 nan 0.000 0.426 130 P HA -0.152 nan 4.420 nan 0.000 0.219 130 P C 0.687 177.919 177.300 -0.114 0.000 1.146 130 P CA 1.213 64.235 63.100 -0.131 0.000 0.808 130 P CB 0.192 31.887 31.700 -0.008 0.000 0.779 131 Q N -0.906 118.822 119.800 -0.120 0.000 2.226 131 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 131 Q C 1.223 177.147 176.000 -0.127 0.000 0.975 131 Q CA 1.141 56.882 55.803 -0.103 0.000 0.866 131 Q CB -0.717 27.964 28.738 -0.096 0.000 0.915 131 Q HN 0.272 nan 8.270 nan 0.000 0.440 132 N N -0.579 118.029 118.700 -0.154 0.000 2.270 132 N HA 0.137 4.877 4.740 -0.000 0.000 0.198 132 N C -0.791 174.616 175.510 -0.171 0.000 1.117 132 N CA 0.234 53.195 53.050 -0.149 0.000 0.845 132 N CB 0.617 39.029 38.487 -0.125 0.000 0.980 132 N HN 0.188 nan 8.380 nan 0.000 0.486 133 L N 1.310 122.426 121.223 -0.179 0.000 2.319 133 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 133 L C -0.544 176.206 176.870 -0.200 0.000 1.005 133 L CA -0.512 54.211 54.840 -0.195 0.000 0.828 133 L CB 1.638 43.574 42.059 -0.206 0.000 1.227 133 L HN -0.246 nan 8.230 nan 0.000 0.415 134 L N 5.131 126.230 121.223 -0.207 0.000 2.325 134 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 134 L C -0.215 176.505 176.870 -0.250 0.000 1.023 134 L CA -0.772 53.936 54.840 -0.219 0.000 0.811 134 L CB 2.037 43.965 42.059 -0.217 0.000 1.249 134 L HN 0.565 nan 8.230 nan 0.000 0.431 135 I N -0.226 120.195 120.570 -0.249 0.000 2.740 135 I HA 0.641 4.811 4.170 -0.000 0.000 0.303 135 I C -0.850 175.193 176.117 -0.123 0.000 1.044 135 I CA -0.671 60.478 61.300 -0.252 0.000 1.064 135 I CB 2.113 39.889 38.000 -0.374 0.000 1.249 135 I HN 0.626 nan 8.210 nan 0.000 0.433 136 N N 1.247 119.921 118.700 -0.044 0.000 2.619 136 N HA 0.343 5.083 4.740 -0.000 0.000 0.294 136 N C 0.619 176.152 175.510 0.038 0.000 1.279 136 N CA -0.167 52.953 53.050 0.116 0.000 0.867 136 N CB 0.736 39.314 38.487 0.152 0.000 1.329 136 N HN 0.762 nan 8.380 nan 0.000 0.557 137 T N -3.383 111.161 114.554 -0.018 0.000 3.035 137 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 137 T C 0.532 175.214 174.700 -0.030 0.000 1.109 137 T CA 1.014 63.047 62.100 -0.111 0.000 1.119 137 T CB -0.402 68.310 68.868 -0.260 0.000 0.900 137 T HN 0.663 nan 8.240 nan 0.000 0.503 138 E N 0.555 120.760 120.200 0.009 0.000 2.465 138 E HA 0.407 4.757 4.350 -0.000 0.000 0.195 138 E C 1.310 177.929 176.600 0.032 0.000 1.028 138 E CA 0.043 56.454 56.400 0.019 0.000 0.899 138 E CB 0.267 29.982 29.700 0.025 0.000 1.032 138 E HN 0.623 nan 8.360 nan 0.000 0.468 139 G N 1.070 109.901 108.800 0.052 0.000 2.179 139 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 139 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 139 G C 0.347 175.350 174.900 0.172 0.000 0.990 139 G CA -0.111 45.051 45.100 0.104 0.000 0.646 139 G HN 0.431 nan 8.290 nan 0.000 0.517 140 A N -0.183 122.690 122.820 0.088 0.000 2.340 140 A HA 0.829 5.149 4.320 -0.000 0.000 0.268 140 A C 0.044 177.600 177.584 -0.047 0.000 1.100 140 A CA 0.175 52.239 52.037 0.044 0.000 0.803 140 A CB 0.899 19.900 19.000 0.003 0.000 1.043 140 A HN 1.406 nan 8.150 nan 0.000 0.488 141 I N 0.446 120.948 120.570 -0.113 0.000 2.647 141 I HA 0.571 4.741 4.170 -0.000 0.000 0.295 141 I C -0.969 175.053 176.117 -0.158 0.000 1.078 141 I CA -0.678 60.458 61.300 -0.272 0.000 1.048 141 I CB 1.868 39.527 38.000 -0.568 0.000 1.239 141 I HN 0.700 nan 8.210 nan 0.000 0.421 142 K N 7.252 127.558 120.400 -0.157 0.000 2.464 142 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 142 K C -1.403 175.149 176.600 -0.081 0.000 0.933 142 K CA -0.846 55.390 56.287 -0.085 0.000 0.801 142 K CB 2.495 34.961 32.500 -0.057 0.000 1.271 142 K HN 0.518 nan 8.250 nan 0.000 0.430 143 L N 2.313 123.525 121.223 -0.018 0.000 2.455 143 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 143 L C 0.308 177.278 176.870 0.168 0.000 1.174 143 L CA 0.092 54.933 54.840 0.001 0.000 0.869 143 L CB 0.467 42.569 42.059 0.073 0.000 1.130 143 L HN 0.802 nan 8.230 nan 0.000 0.474 144 A N 2.160 125.020 122.820 0.067 0.000 2.504 144 A HA 0.508 4.828 4.320 -0.000 0.000 0.285 144 A C -0.482 177.181 177.584 0.131 0.000 1.261 144 A CA -0.465 51.647 52.037 0.125 0.000 0.741 144 A CB 1.035 19.983 19.000 -0.086 0.000 1.327 144 A HN 0.704 nan 8.150 nan 0.000 0.441 145 D N -1.393 119.034 120.400 0.045 0.000 3.205 145 D HA -0.156 4.484 4.640 -0.000 0.000 0.227 145 D C -0.594 175.693 176.300 -0.021 0.000 1.171 145 D CA 0.627 54.630 54.000 0.005 0.000 0.929 145 D CB -0.999 39.762 40.800 -0.065 0.000 0.900 145 D HN 0.422 nan 8.370 nan 0.000 0.404 146 F N 0.102 120.024 119.950 -0.046 0.000 2.676 146 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 146 F C 2.297 178.074 175.800 -0.038 0.000 1.160 146 F CA 0.421 58.345 58.000 -0.125 0.000 1.401 146 F CB 0.266 39.264 39.000 -0.004 0.000 1.037 146 F HN 0.357 nan 8.300 nan 0.000 0.522 147 G N -0.475 108.421 108.800 0.159 0.000 2.448 147 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 147 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 147 G C 1.394 176.342 174.900 0.079 0.000 1.127 147 G CA 0.519 45.776 45.100 0.262 0.000 0.766 147 G HN 0.280 nan 8.290 nan 0.000 0.552 148 L N 0.697 121.899 121.223 -0.034 0.000 2.667 148 L HA 0.562 4.902 4.340 -0.000 0.000 0.232 148 L C 1.563 178.388 176.870 -0.076 0.000 1.138 148 L CA -0.620 54.187 54.840 -0.054 0.000 0.921 148 L CB -0.087 41.934 42.059 -0.063 0.000 1.180 148 L HN 0.192 nan 8.230 nan 0.000 0.487 149 A N 0.556 123.323 122.820 -0.090 0.000 2.366 149 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 149 A C 0.307 177.910 177.584 0.032 0.000 1.084 149 A CA -0.207 51.813 52.037 -0.027 0.000 0.794 149 A CB 0.303 19.365 19.000 0.103 0.000 1.034 149 A HN 0.438 nan 8.150 nan 0.000 0.491 150 R N -0.463 120.068 120.500 0.051 0.000 2.710 150 R HA 0.680 5.020 4.340 -0.000 0.000 0.270 150 R C -0.831 175.485 176.300 0.027 0.000 1.021 150 R CA -0.061 56.039 56.100 -0.001 0.000 0.889 150 R CB 1.267 31.505 30.300 -0.103 0.000 1.243 150 R HN 1.061 nan 8.270 nan 0.000 0.464 151 A N 2.736 125.541 122.820 -0.026 0.000 2.354 151 A HA 0.515 4.835 4.320 -0.000 0.000 0.281 151 A C -0.448 177.084 177.584 -0.087 0.000 1.174 151 A CA -0.596 51.406 52.037 -0.058 0.000 0.828 151 A CB -0.406 18.550 19.000 -0.072 0.000 1.099 151 A HN 0.590 nan 8.150 nan 0.000 0.516 152 F N 1.714 121.602 119.950 -0.103 0.000 2.457 152 F HA 0.873 5.400 4.527 -0.000 0.000 0.330 152 F C 0.512 176.329 175.800 0.028 0.000 1.069 152 F CA -0.669 57.283 58.000 -0.080 0.000 1.009 152 F CB 0.943 39.935 39.000 -0.013 0.000 1.276 152 F HN 0.621 nan 8.300 nan 0.000 0.492 153 G N -0.086 108.926 108.800 0.353 0.000 2.597 153 G HA2 0.600 4.560 3.960 -0.000 0.000 0.317 153 G HA3 0.600 4.560 3.960 -0.000 0.000 0.317 153 G C -1.978 173.071 174.900 0.248 0.000 1.230 153 G CA -1.092 44.110 45.100 0.169 0.000 0.996 153 G HN 0.680 nan 8.290 nan 0.000 0.490 154 V N 2.515 122.493 119.914 0.107 0.000 2.407 154 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 154 V C -1.399 174.705 176.094 0.017 0.000 1.018 154 V CA -0.950 61.400 62.300 0.084 0.000 0.842 154 V CB 1.110 32.971 31.823 0.064 0.000 0.996 154 V HN 0.822 nan 8.190 nan 0.000 0.426 155 P HA 0.442 nan 4.420 nan 0.000 0.277 155 P C -0.285 176.979 177.300 -0.060 0.000 1.271 155 P CA -0.307 62.757 63.100 -0.060 0.000 0.795 155 P CB 1.032 32.638 31.700 -0.156 0.000 1.101 156 V N -1.087 118.756 119.914 -0.119 0.000 2.924 156 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 156 V C 0.679 176.553 176.094 -0.366 0.000 1.073 156 V CA -0.501 61.713 62.300 -0.142 0.000 1.098 156 V CB -0.043 31.657 31.823 -0.204 0.000 1.000 156 V HN 0.808 nan 8.190 nan 0.000 0.484 157 R N 1.811 122.066 120.500 -0.407 0.000 2.843 157 R HA 0.613 4.953 4.340 -0.000 0.000 0.232 157 R C -0.143 175.800 176.300 -0.595 0.000 1.305 157 R CA -0.715 55.211 56.100 -0.290 0.000 1.096 157 R CB 0.057 30.297 30.300 -0.099 0.000 1.455 157 R HN 0.602 nan 8.270 nan 0.000 0.520 158 T N 1.257 115.668 114.554 -0.239 0.000 2.902 158 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 158 T C -0.821 173.655 174.700 -0.373 0.000 1.012 158 T CA 0.489 62.402 62.100 -0.312 0.000 1.151 158 T CB -0.107 68.661 68.868 -0.166 0.000 0.946 158 T HN 0.228 nan 8.240 nan 0.000 0.542 162 E N 2.512 122.669 120.200 -0.071 0.000 1.858 162 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 162 E C -0.943 175.590 176.600 -0.112 0.000 1.172 162 E CA 0.127 56.441 56.400 -0.143 0.000 1.127 162 E CB 0.935 30.622 29.700 -0.022 0.000 1.084 162 E HN 0.116 nan 8.360 nan 0.000 0.455 163 V N 1.823 121.623 119.914 -0.190 0.000 2.851 163 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 163 V C -1.052 174.959 176.094 -0.139 0.000 1.129 163 V CA -0.947 61.277 62.300 -0.128 0.000 0.932 163 V CB 2.159 33.919 31.823 -0.104 0.000 1.024 163 V HN 0.304 nan 8.190 nan 0.000 0.426 164 V N 3.220 123.099 119.914 -0.058 0.000 3.478 164 V HA -0.162 3.958 4.120 -0.000 0.000 0.498 164 V C 0.248 176.354 176.094 0.020 0.000 0.682 164 V CA 0.573 62.876 62.300 0.004 0.000 2.047 164 V CB -1.214 30.624 31.823 0.024 0.000 2.481 164 V HN 1.062 nan 8.190 nan 0.000 0.507 165 T N 5.953 120.551 114.554 0.075 0.000 2.934 165 T HA 0.211 4.561 4.350 -0.000 0.000 0.306 165 T C 1.132 175.917 174.700 0.142 0.000 1.042 165 T CA 0.426 62.574 62.100 0.080 0.000 1.145 165 T CB 0.824 69.760 68.868 0.114 0.000 0.982 165 T HN 0.959 nan 8.240 nan 0.000 0.544 166 L N 3.120 124.374 121.223 0.052 0.000 2.034 166 L HA -0.148 4.192 4.340 -0.000 0.000 0.217 166 L C 1.831 178.849 176.870 0.247 0.000 1.077 166 L CA 2.052 56.954 54.840 0.103 0.000 0.769 166 L CB -0.697 41.416 42.059 0.090 0.000 0.890 166 L HN 0.758 nan 8.230 nan 0.000 0.435 167 W N -1.200 120.086 121.300 -0.023 0.000 2.421 167 W HA -0.134 4.526 4.660 0.000 0.000 0.270 167 W C 1.891 178.207 176.519 -0.339 0.000 1.233 167 W CA 0.777 57.981 57.345 -0.234 0.000 1.226 167 W CB -0.986 28.189 29.460 -0.474 0.000 1.121 167 W HN 0.303 nan 8.180 nan 0.000 0.579 168 Y N -1.150 119.381 120.300 0.385 0.000 2.531 168 Y HA 0.266 4.816 4.550 -0.000 0.000 0.249 168 Y C 1.209 177.343 175.900 0.390 0.000 1.168 168 Y CA -0.629 57.692 58.100 0.369 0.000 1.226 168 Y CB -0.258 38.344 38.460 0.238 0.000 1.177 168 Y HN -0.359 nan 8.280 nan 0.000 0.527 169 R N 1.844 122.533 120.500 0.314 0.000 2.298 169 R HA 0.550 4.890 4.340 -0.000 0.000 0.310 169 R C 0.107 176.280 176.300 -0.211 0.000 1.068 169 R CA -0.212 55.930 56.100 0.070 0.000 0.957 169 R CB 0.462 30.752 30.300 -0.017 0.000 1.003 169 R HN 0.213 nan 8.270 nan 0.000 0.454 170 A N 6.106 128.655 122.820 -0.452 0.000 2.386 170 A HA 0.247 4.567 4.320 -0.000 0.000 0.248 170 A C -1.704 175.434 177.584 -0.743 0.000 1.082 170 A CA -1.384 50.011 52.037 -1.071 0.000 0.789 170 A CB 0.181 18.868 19.000 -0.521 0.000 1.025 170 A HN 0.675 nan 8.150 nan 0.000 0.490 171 P HA -0.232 nan 4.420 nan 0.000 0.216 171 P C 1.300 178.466 177.300 -0.223 0.000 1.150 171 P CA 1.783 64.628 63.100 -0.425 0.000 0.843 171 P CB 0.072 31.607 31.700 -0.276 0.000 0.787 172 E N -0.035 120.057 120.200 -0.179 0.000 2.268 172 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 172 E C 1.845 178.421 176.600 -0.040 0.000 0.995 172 E CA 1.134 57.499 56.400 -0.059 0.000 0.836 172 E CB -1.044 28.663 29.700 0.010 0.000 0.763 172 E HN 0.303 nan 8.360 nan 0.000 0.491 173 I N 0.821 121.317 120.570 -0.124 0.000 2.277 173 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 173 I C 2.644 178.757 176.117 -0.008 0.000 1.094 173 I CA 0.530 61.769 61.300 -0.101 0.000 1.393 173 I CB -0.246 37.589 38.000 -0.274 0.000 1.078 173 I HN -0.024 nan 8.210 nan 0.000 0.417 174 L N 0.243 121.411 121.223 -0.091 0.000 2.079 174 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 174 L C 2.191 179.051 176.870 -0.016 0.000 1.081 174 L CA 1.400 56.203 54.840 -0.061 0.000 0.752 174 L CB -0.359 41.608 42.059 -0.154 0.000 0.896 174 L HN 0.261 nan 8.230 nan 0.000 0.433 175 L N -0.479 120.724 121.223 -0.032 0.000 2.591 175 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 175 L C 1.298 178.156 176.870 -0.020 0.000 1.133 175 L CA 0.511 55.338 54.840 -0.022 0.000 0.880 175 L CB -0.359 41.690 42.059 -0.017 0.000 1.033 175 L HN 0.343 nan 8.230 nan 0.000 0.450 176 G N -0.385 108.422 108.800 0.012 0.000 2.295 176 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 176 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 176 G C 0.354 175.237 174.900 -0.029 0.000 1.055 176 G CA 0.046 45.129 45.100 -0.029 0.000 0.922 176 G HN 0.309 nan 8.290 nan 0.000 0.503 177 C N -0.197 119.109 119.300 0.011 0.000 2.665 177 C HA 0.162 4.622 4.460 -0.000 0.000 0.416 177 C C 2.347 177.309 174.990 -0.047 0.000 1.305 177 C CA 0.579 59.592 59.018 -0.009 0.000 1.903 177 C CB 0.863 28.625 27.740 0.037 0.000 2.704 177 C HN 0.767 nan 8.230 nan 0.000 0.629 178 K N 1.016 121.309 120.400 -0.177 0.000 2.034 178 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 178 K C -0.225 176.111 176.600 -0.440 0.000 1.051 178 K CA 1.838 57.883 56.287 -0.404 0.000 0.931 178 K CB -0.067 32.024 32.500 -0.682 0.000 0.715 178 K HN 0.722 nan 8.250 nan 0.000 0.446 179 Y N -0.895 119.374 120.300 -0.052 0.000 2.468 179 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 179 Y C -0.398 175.503 175.900 0.002 0.000 1.021 179 Y CA -1.304 56.721 58.100 -0.126 0.000 1.079 179 Y CB 1.437 39.813 38.460 -0.141 0.000 1.226 179 Y HN 0.066 nan 8.280 nan 0.000 0.460 180 Y N -1.465 118.900 120.300 0.108 0.000 2.625 180 Y HA 0.847 5.397 4.550 -0.000 0.000 0.338 180 Y C -0.633 175.279 175.900 0.020 0.000 1.123 180 Y CA -1.180 56.954 58.100 0.057 0.000 1.046 180 Y CB 1.717 40.211 38.460 0.057 0.000 1.299 180 Y HN 0.581 nan 8.280 nan 0.000 0.464 181 S N -0.793 115.020 115.700 0.189 0.000 3.576 181 S HA 0.259 4.729 4.470 -0.000 0.000 0.321 181 S C 0.916 175.449 174.600 -0.111 0.000 1.174 181 S CA 0.027 58.180 58.200 -0.077 0.000 1.102 181 S CB 0.373 63.420 63.200 -0.253 0.000 1.467 181 S HN 1.172 nan 8.310 nan 0.000 0.701 182 T N 1.101 115.417 114.554 -0.396 0.000 2.778 182 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 182 T C 1.796 176.455 174.700 -0.069 0.000 1.050 182 T CA 1.871 63.676 62.100 -0.493 0.000 1.137 182 T CB -1.084 67.359 68.868 -0.709 0.000 0.860 182 T HN 0.807 nan 8.240 nan 0.000 0.468 183 A N 1.813 124.641 122.820 0.013 0.000 2.024 183 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 183 A C 2.740 180.442 177.584 0.198 0.000 1.164 183 A CA 1.833 53.947 52.037 0.129 0.000 0.643 183 A CB -1.166 17.905 19.000 0.119 0.000 0.806 183 A HN 0.908 nan 8.150 nan 0.000 0.451 184 V N -1.969 118.042 119.914 0.162 0.000 2.407 184 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 184 V C 1.712 177.950 176.094 0.240 0.000 1.055 184 V CA 2.512 64.909 62.300 0.162 0.000 1.049 184 V CB -0.758 31.088 31.823 0.039 0.000 0.662 184 V HN 0.410 nan 8.190 nan 0.000 0.455 185 D N 0.400 120.950 120.400 0.249 0.000 2.149 185 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 185 D C 2.243 178.684 176.300 0.236 0.000 0.972 185 D CA 1.348 55.502 54.000 0.256 0.000 0.835 185 D CB -0.067 40.945 40.800 0.353 0.000 0.966 185 D HN 0.418 nan 8.370 nan 0.000 0.476 186 I N 0.547 121.276 120.570 0.266 0.000 2.226 186 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 186 I C 2.386 178.643 176.117 0.232 0.000 1.100 186 I CA 0.723 62.154 61.300 0.218 0.000 1.374 186 I CB -0.929 37.201 38.000 0.217 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.291 123.671 121.300 0.134 0.000 2.315 187 W HA -0.291 4.369 4.660 -0.000 0.000 0.323 187 W C 2.637 179.260 176.519 0.173 0.000 1.233 187 W CA 2.253 59.685 57.345 0.145 0.000 1.267 187 W CB -0.452 29.087 29.460 0.131 0.000 1.160 187 W HN 0.117 nan 8.180 nan 0.000 0.474 188 S N 1.349 117.285 115.700 0.394 0.000 2.374 188 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 188 S C 1.958 176.658 174.600 0.167 0.000 1.037 188 S CA 1.739 60.133 58.200 0.323 0.000 1.024 188 S CB -0.907 62.439 63.200 0.243 0.000 0.861 188 S HN 0.314 nan 8.310 nan 0.000 0.456 189 L N 0.877 122.161 121.223 0.102 0.000 2.141 189 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 189 L C 2.642 179.555 176.870 0.073 0.000 1.094 189 L CA 0.986 55.865 54.840 0.064 0.000 0.763 189 L CB -0.966 41.118 42.059 0.042 0.000 0.908 189 L HN 0.458 nan 8.230 nan 0.000 0.437 190 G N -0.752 108.051 108.800 0.005 0.000 2.446 190 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 190 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 190 G C 1.598 176.426 174.900 -0.120 0.000 1.168 190 G CA 1.011 46.067 45.100 -0.073 0.000 0.771 190 G HN 0.438 nan 8.290 nan 0.000 0.551 191 C N 0.282 119.479 119.300 -0.172 0.000 2.425 191 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 191 C C 2.834 177.856 174.990 0.053 0.000 1.280 191 C CA 0.479 59.428 59.018 -0.115 0.000 1.744 191 C CB -0.993 26.772 27.740 0.042 0.000 1.989 191 C HN 0.466 nan 8.230 nan 0.000 0.491 192 I N -0.138 120.532 120.570 0.168 0.000 2.439 192 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 192 I C 2.424 178.661 176.117 0.200 0.000 1.139 192 I CA 1.120 62.532 61.300 0.187 0.000 1.438 192 I CB -0.487 37.581 38.000 0.113 0.000 1.085 192 I HN 0.236 nan 8.210 nan 0.000 0.427 193 F N 2.324 122.270 119.950 -0.007 0.000 2.069 193 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 193 F C 2.504 178.270 175.800 -0.058 0.000 1.113 193 F CA 1.455 59.442 58.000 -0.021 0.000 1.214 193 F CB -0.972 37.981 39.000 -0.078 0.000 0.978 193 F HN 0.047 nan 8.300 nan 0.000 0.474 194 A N -0.126 122.565 122.820 -0.215 0.000 1.917 194 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 194 A C 2.290 179.766 177.584 -0.180 0.000 1.182 194 A CA 1.950 53.780 52.037 -0.344 0.000 0.633 194 A CB -1.140 17.628 19.000 -0.387 0.000 0.819 194 A HN 0.585 nan 8.150 nan 0.000 0.448 195 E N -0.823 119.335 120.200 -0.070 0.000 2.110 195 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 195 E C 2.056 178.683 176.600 0.045 0.000 0.988 195 E CA 1.183 57.580 56.400 -0.005 0.000 0.804 195 E CB -0.176 29.576 29.700 0.088 0.000 0.745 195 E HN 0.676 nan 8.360 nan 0.000 0.458 196 M N -0.142 119.524 119.600 0.111 0.000 2.159 196 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 196 M C 2.223 178.581 176.300 0.097 0.000 1.063 196 M CA 0.915 56.313 55.300 0.163 0.000 1.110 196 M CB 0.047 32.816 32.600 0.281 0.000 1.374 196 M HN 0.091 nan 8.290 nan 0.000 0.411 197 V N 0.047 119.980 119.914 0.031 0.000 2.307 197 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 197 V C 2.496 178.561 176.094 -0.048 0.000 1.045 197 V CA 2.315 64.599 62.300 -0.026 0.000 1.024 197 V CB -1.116 30.626 31.823 -0.135 0.000 0.651 197 V HN 0.620 nan 8.190 nan 0.000 0.449 198 T N -2.689 111.821 114.554 -0.073 0.000 3.037 198 T HA 0.049 4.399 4.350 -0.000 0.000 0.251 198 T C 1.096 175.763 174.700 -0.053 0.000 1.079 198 T CA 0.241 62.295 62.100 -0.077 0.000 1.067 198 T CB -0.101 68.699 68.868 -0.114 0.000 0.948 198 T HN 0.462 nan 8.240 nan 0.000 0.496 199 R N 1.016 121.498 120.500 -0.030 0.000 3.741 199 R HA -0.182 4.158 4.340 -0.000 0.000 0.292 199 R C -0.510 175.780 176.300 -0.017 0.000 1.176 199 R CA 0.939 57.030 56.100 -0.015 0.000 0.794 199 R CB -2.260 28.020 30.300 -0.033 0.000 1.213 199 R HN 0.641 nan 8.270 nan 0.000 0.494 200 R N -0.500 119.974 120.500 -0.042 0.000 2.725 200 R HA 0.758 5.098 4.340 -0.000 0.000 0.277 200 R C -0.588 175.651 176.300 -0.103 0.000 0.987 200 R CA -0.699 55.366 56.100 -0.059 0.000 0.901 200 R CB 1.442 31.686 30.300 -0.092 0.000 1.207 200 R HN 0.088 nan 8.270 nan 0.000 0.463 201 A N 1.886 124.631 122.820 -0.126 0.000 2.540 201 A HA 0.049 4.369 4.320 -0.000 0.000 0.239 201 A C 0.948 178.308 177.584 -0.374 0.000 1.061 201 A CA -0.374 51.533 52.037 -0.217 0.000 0.758 201 A CB 0.172 18.960 19.000 -0.354 0.000 0.991 201 A HN 0.791 nan 8.150 nan 0.000 0.502 202 L N 1.937 122.896 121.223 -0.440 0.000 2.056 202 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 202 L C 0.041 176.434 176.870 -0.794 0.000 1.078 202 L CA 1.860 56.285 54.840 -0.692 0.000 0.749 202 L CB -0.259 41.234 42.059 -0.944 0.000 0.901 202 L HN 0.598 nan 8.230 nan 0.000 0.433 203 F N 0.818 120.566 119.950 -0.336 0.000 2.660 203 F HA 0.399 4.926 4.527 -0.000 0.000 0.352 203 F C -2.173 173.258 175.800 -0.615 0.000 1.257 203 F CA -2.725 55.080 58.000 -0.324 0.000 1.200 203 F CB 0.354 39.273 39.000 -0.136 0.000 1.473 203 F HN -0.015 nan 8.300 nan 0.000 0.561 204 P HA 0.163 nan 4.420 nan 0.000 0.225 204 P C 0.657 177.576 177.300 -0.635 0.000 1.813 204 P CA 0.166 62.304 63.100 -1.603 0.000 1.013 204 P CB 0.357 31.168 31.700 -1.482 0.000 1.961 205 G N 1.482 110.126 108.800 -0.259 0.000 2.491 205 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.238 205 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.238 205 G C 0.482 175.505 174.900 0.206 0.000 1.277 205 G CA -0.230 44.887 45.100 0.029 0.000 0.851 205 G HN 0.233 nan 8.290 nan 0.000 0.573 206 D N -0.820 119.647 120.400 0.112 0.000 2.367 206 D HA 0.102 4.742 4.640 -0.000 0.000 0.207 206 D C 1.195 177.538 176.300 0.071 0.000 1.034 206 D CA 1.015 55.088 54.000 0.121 0.000 0.861 206 D CB 0.552 41.396 40.800 0.073 0.000 0.943 206 D HN 0.490 nan 8.370 nan 0.000 0.515 207 S N -1.367 114.352 115.700 0.032 0.000 2.636 207 S HA 0.257 4.727 4.470 -0.000 0.000 0.268 207 S C 0.595 175.166 174.600 -0.048 0.000 1.159 207 S CA -0.786 57.407 58.200 -0.011 0.000 0.815 207 S CB 2.041 65.216 63.200 -0.042 0.000 1.130 207 S HN -0.189 nan 8.310 nan 0.000 0.471 208 E N -0.200 119.960 120.200 -0.066 0.000 2.085 208 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 208 E C 1.645 178.128 176.600 -0.194 0.000 0.994 208 E CA 1.460 57.800 56.400 -0.100 0.000 0.801 208 E CB -0.266 29.390 29.700 -0.073 0.000 0.743 208 E HN 0.556 nan 8.360 nan 0.000 0.453 209 I N 1.580 122.000 120.570 -0.250 0.000 2.202 209 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 209 I C 1.915 177.676 176.117 -0.593 0.000 1.091 209 I CA 1.693 62.705 61.300 -0.480 0.000 1.368 209 I CB -0.190 37.514 38.000 -0.493 0.000 1.058 209 I HN -0.030 nan 8.210 nan 0.000 0.410 210 D N -0.547 119.656 120.400 -0.330 0.000 2.123 210 D HA -0.286 4.354 4.640 -0.000 0.000 0.196 210 D C 2.152 178.374 176.300 -0.129 0.000 0.992 210 D CA 1.338 55.235 54.000 -0.172 0.000 0.833 210 D CB -0.120 40.643 40.800 -0.061 0.000 0.954 210 D HN 0.370 nan 8.370 nan 0.000 0.455 211 Q N -0.019 119.697 119.800 -0.140 0.000 2.045 211 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 211 Q C 2.231 178.075 176.000 -0.260 0.000 0.991 211 Q CA 1.515 57.236 55.803 -0.136 0.000 0.851 211 Q CB -0.533 28.152 28.738 -0.089 0.000 0.911 211 Q HN 0.427 nan 8.270 nan 0.000 0.418 212 L N -0.787 120.225 121.223 -0.352 0.000 2.046 212 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 212 L C 2.151 178.683 176.870 -0.562 0.000 1.077 212 L CA 0.859 55.351 54.840 -0.579 0.000 0.747 212 L CB -0.467 41.255 42.059 -0.563 0.000 0.896 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 F N 0.351 120.086 119.950 -0.358 0.000 2.171 213 F HA -0.154 4.373 4.527 0.000 0.000 0.300 213 F C 2.682 178.430 175.800 -0.086 0.000 1.090 213 F CA 1.122 59.046 58.000 -0.127 0.000 1.293 213 F CB -0.926 38.068 39.000 -0.011 0.000 1.013 213 F HN 0.022 nan 8.300 nan 0.000 0.486 214 R N 0.005 120.545 120.500 0.067 0.000 2.096 214 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 214 R C 2.269 178.524 176.300 -0.075 0.000 1.127 214 R CA 1.359 57.489 56.100 0.051 0.000 0.968 214 R CB -0.490 29.852 30.300 0.070 0.000 0.861 214 R HN 0.260 nan 8.270 nan 0.000 0.440 215 I N -0.013 120.318 120.570 -0.399 0.000 2.202 215 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 215 I C 1.749 177.897 176.117 0.052 0.000 1.091 215 I CA 1.170 62.150 61.300 -0.534 0.000 1.368 215 I CB -0.233 37.433 38.000 -0.557 0.000 1.058 215 I HN 0.016 nan 8.210 nan 0.000 0.410 216 F N 1.284 121.296 119.950 0.103 0.000 2.095 216 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 216 F C 2.699 178.561 175.800 0.104 0.000 1.104 216 F CA 1.443 59.528 58.000 0.141 0.000 1.232 216 F CB -1.225 37.814 39.000 0.065 0.000 0.987 216 F HN 0.121 nan 8.300 nan 0.000 0.475 217 R N 0.073 120.731 120.500 0.263 0.000 2.193 217 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 217 R C 1.267 177.657 176.300 0.150 0.000 1.110 217 R CA 1.954 58.148 56.100 0.156 0.000 0.988 217 R CB -0.875 29.492 30.300 0.112 0.000 0.871 217 R HN 0.269 nan 8.270 nan 0.000 0.458 218 T N 0.520 115.194 114.554 0.199 0.000 3.033 218 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 218 T C 1.666 176.457 174.700 0.152 0.000 1.040 218 T CA 0.524 62.741 62.100 0.194 0.000 1.133 218 T CB 0.177 69.263 68.868 0.363 0.000 0.895 218 T HN 0.146 nan 8.240 nan 0.000 0.465 219 L N 0.134 121.466 121.223 0.182 0.000 2.638 219 L HA 0.488 4.828 4.340 -0.000 0.000 0.232 219 L C 1.213 178.195 176.870 0.186 0.000 1.099 219 L CA -0.115 54.777 54.840 0.087 0.000 0.883 219 L CB 0.280 42.258 42.059 -0.135 0.000 1.136 219 L HN 0.458 nan 8.230 nan 0.000 0.492 253 P HA 0.049 nan 4.420 nan 0.000 0.216 253 P C -1.224 176.030 177.300 -0.076 0.000 1.153 253 P CA 1.162 64.210 63.100 -0.087 0.000 0.844 253 P CB -0.532 31.126 31.700 -0.070 0.000 0.787 254 P HA 0.053 nan 4.420 nan 0.000 0.242 254 P C -0.024 177.251 177.300 -0.042 0.000 1.197 254 P CA 0.283 63.352 63.100 -0.052 0.000 0.765 254 P CB -0.079 31.593 31.700 -0.047 0.000 0.936 255 L N 1.335 122.514 121.223 -0.074 0.000 2.334 255 L HA 0.250 4.590 4.340 -0.000 0.000 0.277 255 L C 0.337 177.194 176.870 -0.022 0.000 1.075 255 L CA -0.861 53.943 54.840 -0.060 0.000 0.804 255 L CB 0.512 42.460 42.059 -0.184 0.000 1.174 255 L HN -0.109 nan 8.230 nan 0.000 0.438 256 D N 1.507 121.934 120.400 0.046 0.000 2.372 256 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 256 D C 0.815 177.142 176.300 0.046 0.000 1.297 256 D CA 0.050 54.086 54.000 0.059 0.000 0.958 256 D CB 0.248 41.112 40.800 0.107 0.000 1.114 256 D HN 0.676 nan 8.370 nan 0.000 0.496 257 E N -0.785 119.448 120.200 0.055 0.000 2.077 257 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 257 E C 0.967 177.617 176.600 0.083 0.000 0.989 257 E CA 1.108 57.537 56.400 0.048 0.000 0.800 257 E CB 0.017 29.744 29.700 0.045 0.000 0.746 257 E HN 0.400 nan 8.360 nan 0.000 0.452 258 D N -0.213 120.279 120.400 0.153 0.000 2.117 258 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 258 D C 1.851 178.232 176.300 0.133 0.000 0.982 258 D CA 1.231 55.388 54.000 0.263 0.000 0.828 258 D CB -0.589 40.424 40.800 0.354 0.000 0.967 258 D HN 0.361 nan 8.370 nan 0.000 0.464 259 G N 0.947 109.766 108.800 0.032 0.000 2.446 259 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 259 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 259 G C 1.733 176.459 174.900 -0.290 0.000 1.168 259 G CA 0.478 45.323 45.100 -0.425 0.000 0.771 259 G HN 0.231 nan 8.290 nan 0.000 0.551 260 R N 0.200 120.600 120.500 -0.167 0.000 2.092 260 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 260 R C 2.962 179.203 176.300 -0.099 0.000 1.119 260 R CA 1.230 57.236 56.100 -0.157 0.000 0.970 260 R CB -0.419 29.816 30.300 -0.108 0.000 0.864 260 R HN 0.453 nan 8.270 nan 0.000 0.440 261 S N 1.295 116.979 115.700 -0.027 0.000 2.359 261 S HA -0.160 4.309 4.470 -0.000 0.000 0.224 261 S C 1.970 176.570 174.600 -0.000 0.000 1.035 261 S CA 1.242 59.478 58.200 0.060 0.000 1.018 261 S CB -0.176 63.151 63.200 0.211 0.000 0.876 261 S HN 0.260 nan 8.310 nan 0.000 0.448 262 L N 1.200 122.266 121.223 -0.263 0.000 2.017 262 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 262 L C 2.264 179.037 176.870 -0.162 0.000 1.073 262 L CA 1.863 56.408 54.840 -0.492 0.000 0.745 262 L CB -1.027 40.449 42.059 -0.972 0.000 0.894 262 L HN 0.461 nan 8.230 nan 0.000 0.432 263 L N -0.321 120.846 121.223 -0.095 0.000 2.043 263 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 263 L C 2.680 179.493 176.870 -0.095 0.000 1.075 263 L CA 2.284 57.084 54.840 -0.066 0.000 0.752 263 L CB -0.894 41.011 42.059 -0.257 0.000 0.891 263 L HN 0.614 nan 8.230 nan 0.000 0.432 264 S N -1.896 113.753 115.700 -0.085 0.000 2.428 264 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 264 S C 1.818 176.424 174.600 0.010 0.000 1.014 264 S CA 0.950 59.112 58.200 -0.062 0.000 0.957 264 S CB -0.531 62.636 63.200 -0.054 0.000 0.784 264 S HN 0.659 nan 8.310 nan 0.000 0.499 265 Q N 0.435 120.269 119.800 0.057 0.000 2.187 265 Q HA 0.206 4.546 4.340 -0.000 0.000 0.199 265 Q C 2.085 178.170 176.000 0.142 0.000 0.957 265 Q CA 1.012 56.902 55.803 0.144 0.000 0.857 265 Q CB -0.320 28.507 28.738 0.149 0.000 0.929 265 Q HN 0.587 nan 8.270 nan 0.000 0.453 266 M N -0.054 119.588 119.600 0.071 0.000 2.394 266 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 266 M C 0.969 177.294 176.300 0.042 0.000 1.073 266 M CA 1.065 56.406 55.300 0.069 0.000 1.111 266 M CB 0.367 32.986 32.600 0.031 0.000 1.401 266 M HN 0.126 nan 8.290 nan 0.000 0.448 267 L N -1.455 119.752 121.223 -0.027 0.000 3.017 267 L HA 0.212 4.552 4.340 -0.000 0.000 0.255 267 L C 0.151 177.117 176.870 0.159 0.000 1.247 267 L CA -0.465 54.292 54.840 -0.138 0.000 1.038 267 L CB -0.567 41.228 42.059 -0.440 0.000 1.380 267 L HN 0.151 nan 8.230 nan 0.000 0.548 268 H N -1.014 118.147 119.070 0.152 0.000 3.001 268 H HA -0.074 4.482 4.556 -0.000 0.000 0.334 268 H C 0.766 176.254 175.328 0.267 0.000 1.034 268 H CA 0.407 56.546 56.048 0.151 0.000 1.420 268 H CB 0.715 30.567 29.762 0.150 0.000 1.405 268 H HN 0.048 nan 8.280 nan 0.000 0.593 269 Y N 1.209 121.739 120.300 0.383 0.000 2.145 269 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 269 Y C 1.393 177.463 175.900 0.283 0.000 1.145 269 Y CA 1.469 59.748 58.100 0.298 0.000 1.148 269 Y CB -0.181 38.398 38.460 0.199 0.000 0.981 269 Y HN 0.660 nan 8.280 nan 0.000 0.507 270 D N 0.551 121.302 120.400 0.585 0.000 2.358 270 D HA 0.029 4.669 4.640 -0.000 0.000 0.258 270 D C -1.927 174.470 176.300 0.163 0.000 1.223 270 D CA -1.714 52.451 54.000 0.275 0.000 0.886 270 D CB 1.406 42.300 40.800 0.157 0.000 1.120 270 D HN 0.056 nan 8.370 nan 0.000 0.482 271 P HA -0.081 nan 4.420 nan 0.000 0.218 271 P C 0.870 178.207 177.300 0.061 0.000 1.149 271 P CA 0.718 63.887 63.100 0.114 0.000 0.817 271 P CB 0.398 32.156 31.700 0.097 0.000 0.785 272 N N -0.428 118.288 118.700 0.028 0.000 2.331 272 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 272 N C 1.399 176.882 175.510 -0.045 0.000 1.019 272 N CA 1.000 54.049 53.050 -0.001 0.000 0.881 272 N CB -0.271 38.217 38.487 0.002 0.000 0.972 272 N HN 0.282 nan 8.380 nan 0.000 0.435 273 K N 0.460 120.775 120.400 -0.141 0.000 2.243 273 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 273 K C 0.784 177.249 176.600 -0.226 0.000 1.051 273 K CA -0.168 55.934 56.287 -0.309 0.000 0.970 273 K CB 0.315 32.356 32.500 -0.766 0.000 0.755 273 K HN 0.054 nan 8.250 nan 0.000 0.465 274 R N 2.093 122.551 120.500 -0.069 0.000 2.566 274 R HA -0.012 4.328 4.340 -0.000 0.000 0.273 274 R C -0.032 176.329 176.300 0.102 0.000 0.981 274 R CA 0.034 56.204 56.100 0.116 0.000 1.091 274 R CB 0.138 30.559 30.300 0.202 0.000 0.924 274 R HN 0.116 nan 8.270 nan 0.000 0.411 275 I N 3.510 124.160 120.570 0.134 0.000 2.710 275 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 275 I C 0.336 176.535 176.117 0.137 0.000 1.181 275 I CA 0.449 61.827 61.300 0.131 0.000 1.430 275 I CB 0.746 38.835 38.000 0.149 0.000 1.367 275 I HN 0.801 nan 8.210 nan 0.000 0.577 276 S N 5.826 121.604 115.700 0.129 0.000 2.603 276 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 276 S C 1.087 175.776 174.600 0.148 0.000 1.317 276 S CA -0.203 58.083 58.200 0.144 0.000 1.012 276 S CB 1.676 64.953 63.200 0.128 0.000 0.926 276 S HN 0.806 nan 8.310 nan 0.000 0.539 277 A N 1.841 124.755 122.820 0.157 0.000 1.908 277 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 277 A C 2.158 179.788 177.584 0.077 0.000 1.181 277 A CA 1.831 53.925 52.037 0.096 0.000 0.627 277 A CB -0.949 18.076 19.000 0.041 0.000 0.818 277 A HN 0.974 nan 8.150 nan 0.000 0.445 278 K N -0.266 120.190 120.400 0.094 0.000 2.009 278 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 278 K C 2.113 178.776 176.600 0.105 0.000 1.049 278 K CA 1.525 57.863 56.287 0.084 0.000 0.929 278 K CB -0.369 32.186 32.500 0.091 0.000 0.714 278 K HN 0.357 nan 8.250 nan 0.000 0.440 279 A N 0.749 123.643 122.820 0.124 0.000 1.968 279 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 279 A C 2.259 179.966 177.584 0.205 0.000 1.169 279 A CA 1.526 53.652 52.037 0.147 0.000 0.638 279 A CB -0.583 18.497 19.000 0.134 0.000 0.812 279 A HN 0.508 nan 8.150 nan 0.000 0.446 280 A N -0.083 122.863 122.820 0.211 0.000 1.972 280 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 280 A C 2.030 179.869 177.584 0.424 0.000 1.169 280 A CA 1.389 53.606 52.037 0.300 0.000 0.635 280 A CB -0.569 18.570 19.000 0.233 0.000 0.810 280 A HN 0.475 nan 8.150 nan 0.000 0.446 281 L N -1.128 120.239 121.223 0.240 0.000 2.275 281 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 281 L C 2.398 179.496 176.870 0.379 0.000 1.119 281 L CA 0.870 55.829 54.840 0.198 0.000 0.790 281 L CB -0.214 41.842 42.059 -0.006 0.000 0.919 281 L HN 0.404 nan 8.230 nan 0.000 0.443 282 A N -2.394 120.620 122.820 0.323 0.000 2.415 282 A HA 0.030 4.350 4.320 -0.000 0.000 0.248 282 A C 0.557 178.316 177.584 0.292 0.000 1.299 282 A CA -0.288 51.913 52.037 0.273 0.000 0.899 282 A CB -0.603 18.502 19.000 0.176 0.000 0.997 282 A HN 0.252 nan 8.150 nan 0.000 0.506 283 H N 1.408 120.677 119.070 0.332 0.000 2.683 283 H HA 0.124 4.680 4.556 -0.000 0.000 0.339 283 H C -1.496 173.958 175.328 0.210 0.000 1.081 283 H CA -1.227 54.970 56.048 0.249 0.000 1.432 283 H CB 1.398 31.300 29.762 0.234 0.000 1.462 283 H HN 0.093 nan 8.280 nan 0.000 0.557 284 P HA -0.234 nan 4.420 nan 0.000 0.217 284 P C 1.565 178.961 177.300 0.161 0.000 1.148 284 P CA 0.999 64.120 63.100 0.035 0.000 0.834 284 P CB -0.203 31.450 31.700 -0.080 0.000 0.783 285 F N 0.366 120.434 119.950 0.196 0.000 2.147 285 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 285 F C 1.633 177.282 175.800 -0.251 0.000 1.084 285 F CA 1.530 59.470 58.000 -0.101 0.000 1.268 285 F CB -0.778 38.004 39.000 -0.363 0.000 1.009 285 F HN -0.243 nan 8.300 nan 0.000 0.486 286 F N 0.927 120.909 119.950 0.054 0.000 2.765 286 F HA 0.038 4.565 4.527 -0.000 0.000 0.302 286 F C 2.370 178.025 175.800 -0.243 0.000 1.111 286 F CA 0.436 58.320 58.000 -0.193 0.000 1.359 286 F CB -1.138 37.829 39.000 -0.055 0.000 1.097 286 F HN 0.176 nan 8.300 nan 0.000 0.577 287 Q N 0.828 120.625 119.800 -0.004 0.000 2.197 287 Q HA -0.220 4.120 4.340 -0.000 0.000 0.207 287 Q C 0.593 176.540 176.000 -0.088 0.000 0.984 287 Q CA 2.006 57.792 55.803 -0.028 0.000 0.869 287 Q CB -0.681 28.052 28.738 -0.008 0.000 0.906 287 Q HN 0.481 nan 8.270 nan 0.000 0.426 288 D N 0.693 121.011 120.400 -0.136 0.000 2.424 288 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 288 D C 0.351 176.546 176.300 -0.175 0.000 1.150 288 D CA -0.435 53.482 54.000 -0.138 0.000 0.831 288 D CB 0.113 40.839 40.800 -0.123 0.000 0.981 288 D HN 0.091 nan 8.370 nan 0.000 0.500 289 V N 1.815 121.588 119.914 -0.235 0.000 2.694 289 V HA 0.205 4.325 4.120 -0.000 0.000 0.306 289 V C 0.555 176.529 176.094 -0.200 0.000 1.054 289 V CA 0.910 63.048 62.300 -0.269 0.000 1.161 289 V CB 0.710 32.234 31.823 -0.498 0.000 0.916 289 V HN 0.577 nan 8.190 nan 0.000 0.490 290 T N 3.515 117.987 114.554 -0.137 0.000 2.676 290 T HA 0.496 4.846 4.350 -0.000 0.000 0.269 290 T C -0.391 174.281 174.700 -0.048 0.000 0.952 290 T CA -0.804 61.245 62.100 -0.084 0.000 1.040 290 T CB 1.508 70.335 68.868 -0.068 0.000 1.352 290 T HN 0.590 nan 8.240 nan 0.000 0.554 291 K N 2.064 122.449 120.400 -0.026 0.000 2.753 291 K HA 0.391 4.711 4.320 -0.000 0.000 0.185 291 K C -2.711 173.878 176.600 -0.018 0.000 1.071 291 K CA -1.632 54.653 56.287 -0.003 0.000 0.999 291 K CB 0.561 33.075 32.500 0.024 0.000 1.244 291 K HN 0.417 nan 8.250 nan 0.000 0.594 292 P HA 0.080 nan 4.420 nan 0.000 0.272 292 P C -0.629 176.646 177.300 -0.041 0.000 1.230 292 P CA -0.607 62.464 63.100 -0.048 0.000 0.788 292 P CB 0.869 32.526 31.700 -0.071 0.000 0.949 293 V N 3.897 123.800 119.914 -0.020 0.000 2.465 293 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 293 V C -1.744 174.357 176.094 0.012 0.000 1.045 293 V CA -1.364 60.935 62.300 -0.002 0.000 0.938 293 V CB 0.814 32.642 31.823 0.008 0.000 0.986 293 V HN 0.661 nan 8.190 nan 0.000 0.467 294 P HA 0.106 nan 4.420 nan 0.000 0.274 294 P C -0.578 176.837 177.300 0.193 0.000 1.231 294 P CA -0.264 62.876 63.100 0.065 0.000 0.790 294 P CB 0.436 32.059 31.700 -0.128 0.000 0.951 295 H N 3.195 122.380 119.070 0.193 0.000 2.969 295 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 295 H C -0.391 175.066 175.328 0.215 0.000 1.223 295 H CA -0.439 55.701 56.048 0.155 0.000 1.400 295 H CB -0.135 29.697 29.762 0.117 0.000 1.500 295 H HN 0.256 nan 8.280 nan 0.000 0.486 296 L N 0.000 121.277 121.223 0.090 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.857 54.840 0.028 0.000 0.813 296 L CB 0.000 42.087 42.059 0.046 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502