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 4pgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE XKYVSLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.253 177.300 -0.078 0.000 1.155 1 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 P HA -0.130 nan 4.420 nan 0.000 0.219 2 P C -0.209 176.811 177.300 -0.466 0.000 1.146 2 P CA 1.389 64.255 63.100 -0.390 0.000 0.808 2 P CB 0.128 31.440 31.700 -0.647 0.000 0.779 3 Y N -1.034 119.257 120.300 -0.016 0.000 2.446 3 Y HA 0.501 5.050 4.550 -0.002 0.000 0.338 3 Y C 0.641 176.475 175.900 -0.110 0.000 1.055 3 Y CA -0.657 57.353 58.100 -0.149 0.000 1.101 3 Y CB 1.425 39.886 38.460 0.002 0.000 1.221 3 Y HN -0.379 nan 8.280 nan 0.000 0.460 4 T N 2.448 116.897 114.554 -0.175 0.000 2.848 4 T HA 0.550 4.899 4.350 -0.002 0.000 0.285 4 T C -1.175 173.471 174.700 -0.091 0.000 0.995 4 T CA -0.669 61.390 62.100 -0.068 0.000 0.970 4 T CB 1.254 70.069 68.868 -0.089 0.000 0.976 4 T HN 0.300 nan 8.240 nan 0.000 0.441 5 V N 3.897 123.909 119.914 0.162 0.000 2.350 5 V HA 0.411 4.530 4.120 -0.002 0.000 0.285 5 V C -0.296 175.899 176.094 0.169 0.000 1.014 5 V CA -0.731 61.704 62.300 0.224 0.000 0.831 5 V CB 1.575 33.563 31.823 0.275 0.000 1.000 5 V HN 0.744 nan 8.190 nan 0.000 0.433 6 V N 6.378 126.362 119.914 0.117 0.000 2.347 6 V HA 0.612 4.731 4.120 -0.002 0.000 0.280 6 V C -0.681 175.472 176.094 0.099 0.000 1.021 6 V CA -0.442 61.909 62.300 0.084 0.000 0.847 6 V CB 0.912 32.761 31.823 0.044 0.000 0.990 6 V HN 0.786 nan 8.190 nan 0.000 0.444 7 Y N 4.535 124.743 120.300 -0.154 0.000 2.741 7 Y HA 0.594 5.144 4.550 -0.001 0.000 0.339 7 Y C -0.954 174.757 175.900 -0.315 0.000 1.226 7 Y CA -1.855 56.055 58.100 -0.317 0.000 1.072 7 Y CB 1.302 39.699 38.460 -0.106 0.000 1.331 7 Y HN 0.480 nan 8.280 nan 0.000 0.453 8 F N 3.825 123.341 119.950 -0.723 0.000 2.444 8 F HA 0.363 4.888 4.527 -0.003 0.000 0.331 8 F C -1.636 174.011 175.800 -0.254 0.000 1.167 8 F CA -1.904 55.809 58.000 -0.479 0.000 1.262 8 F CB -0.003 38.634 39.000 -0.604 0.000 1.196 8 F HN 0.207 nan 8.300 nan 0.000 0.583 9 P HA 0.071 nan 4.420 nan 0.000 0.232 9 P C -0.739 176.608 177.300 0.079 0.000 1.738 9 P CA 0.389 63.540 63.100 0.084 0.000 0.948 9 P CB -0.375 31.365 31.700 0.067 0.000 1.943 10 V N -1.473 118.513 119.914 0.120 0.000 3.167 10 V HA 0.491 4.610 4.120 -0.002 0.000 0.310 10 V C 1.301 177.557 176.094 0.269 0.000 1.207 10 V CA -1.127 61.259 62.300 0.144 0.000 1.059 10 V CB 2.467 34.359 31.823 0.115 0.000 1.079 10 V HN -0.063 nan 8.190 nan 0.000 0.446 11 R N 1.014 121.629 120.500 0.191 0.000 2.048 11 R HA 0.274 4.613 4.340 -0.002 0.000 0.224 11 R C 1.807 178.264 176.300 0.261 0.000 1.163 11 R CA 1.049 57.262 56.100 0.189 0.000 0.956 11 R CB -0.995 29.334 30.300 0.048 0.000 0.849 11 R HN 1.373 nan 8.270 nan 0.000 0.435 12 G N 1.980 110.931 108.800 0.251 0.000 2.685 12 G HA2 -0.402 3.556 3.960 -0.002 0.000 0.357 12 G HA3 -0.402 3.556 3.960 -0.002 0.000 0.357 12 G C 0.642 175.631 174.900 0.149 0.000 1.272 12 G CA 1.043 46.310 45.100 0.279 0.000 0.972 12 G HN 0.409 nan 8.290 nan 0.000 0.550 13 R N -0.636 119.921 120.500 0.095 0.000 2.325 13 R HA 0.255 4.594 4.340 -0.002 0.000 0.214 13 R C 1.550 177.671 176.300 -0.298 0.000 0.961 13 R CA 0.532 56.583 56.100 -0.081 0.000 1.086 13 R CB -0.329 29.953 30.300 -0.030 0.000 1.037 13 R HN 0.367 nan 8.270 nan 0.000 0.493 14 C N -0.913 118.170 119.300 -0.363 0.000 3.230 14 C HA 0.290 4.748 4.460 -0.002 0.000 0.300 14 C C 2.449 177.369 174.990 -0.118 0.000 1.292 14 C CA -0.102 58.706 59.018 -0.350 0.000 1.707 14 C CB 0.185 27.648 27.740 -0.461 0.000 2.181 14 C HN 0.566 nan 8.230 nan 0.000 0.655 15 A N 1.245 124.069 122.820 0.006 0.000 1.865 15 A HA -0.039 4.279 4.320 -0.002 0.000 0.217 15 A C 2.345 179.960 177.584 0.053 0.000 1.191 15 A CA 2.285 54.403 52.037 0.136 0.000 0.623 15 A CB -0.911 18.204 19.000 0.192 0.000 0.826 15 A HN 0.559 nan 8.150 nan 0.000 0.444 16 A N 0.146 122.957 122.820 -0.016 0.000 1.877 16 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 16 A C 2.146 179.614 177.584 -0.194 0.000 1.186 16 A CA 1.755 53.767 52.037 -0.042 0.000 0.620 16 A CB -0.842 18.151 19.000 -0.012 0.000 0.822 16 A HN 1.088 nan 8.150 nan 0.000 0.443 17 L N -2.174 118.882 121.223 -0.279 0.000 2.201 17 L HA 0.064 4.403 4.340 -0.002 0.000 0.212 17 L C 2.167 178.672 176.870 -0.608 0.000 1.105 17 L CA 1.829 56.394 54.840 -0.457 0.000 0.775 17 L CB -0.575 41.178 42.059 -0.510 0.000 0.913 17 L HN 0.158 nan 8.230 nan 0.000 0.440 18 R N -0.182 120.021 120.500 -0.495 0.000 2.066 18 R HA 0.015 4.354 4.340 -0.002 0.000 0.232 18 R C 2.330 178.134 176.300 -0.827 0.000 1.131 18 R CA 2.031 57.748 56.100 -0.638 0.000 0.955 18 R CB -0.431 29.816 30.300 -0.088 0.000 0.851 18 R HN 0.392 nan 8.270 nan 0.000 0.432 19 M N 0.292 119.587 119.600 -0.508 0.000 2.149 19 M HA -0.202 4.277 4.480 -0.002 0.000 0.261 19 M C 2.291 178.155 176.300 -0.727 0.000 1.064 19 M CA 1.459 56.474 55.300 -0.475 0.000 1.102 19 M CB -0.229 32.324 32.600 -0.078 0.000 1.369 19 M HN 0.242 nan 8.290 nan 0.000 0.408 20 L N 0.205 120.834 121.223 -0.989 0.000 2.044 20 L HA -0.174 4.165 4.340 -0.002 0.000 0.205 20 L C 2.139 178.503 176.870 -0.844 0.000 1.075 20 L CA 1.228 55.222 54.840 -1.411 0.000 0.747 20 L CB -0.095 41.300 42.059 -1.106 0.000 0.903 20 L HN 0.225 nan 8.230 nan 0.000 0.435 21 L N -0.458 120.292 121.223 -0.788 0.000 2.056 21 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 21 L C 2.799 179.493 176.870 -0.293 0.000 1.078 21 L CA 1.072 55.551 54.840 -0.601 0.000 0.749 21 L CB -0.780 40.710 42.059 -0.947 0.000 0.901 21 L HN 0.334 nan 8.230 nan 0.000 0.433 22 A N -0.041 122.556 122.820 -0.372 0.000 1.858 22 A HA -0.306 4.013 4.320 -0.002 0.000 0.216 22 A C 1.990 179.516 177.584 -0.096 0.000 1.190 22 A CA 2.232 54.212 52.037 -0.096 0.000 0.617 22 A CB -0.779 17.999 19.000 -0.370 0.000 0.827 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 D N -0.951 119.332 120.400 -0.195 0.000 2.182 23 D HA -0.123 4.515 4.640 -0.002 0.000 0.201 23 D C 1.561 177.844 176.300 -0.028 0.000 0.986 23 D CA 1.066 55.035 54.000 -0.053 0.000 0.847 23 D CB -0.008 40.821 40.800 0.049 0.000 0.942 23 D HN 0.302 nan 8.370 nan 0.000 0.467 24 Q N -0.558 119.183 119.800 -0.098 0.000 2.282 24 Q HA 0.222 4.561 4.340 -0.002 0.000 0.205 24 Q C 1.198 177.203 176.000 0.008 0.000 0.915 24 Q CA 0.554 56.332 55.803 -0.041 0.000 0.949 24 Q CB 0.277 28.961 28.738 -0.090 0.000 1.035 24 Q HN 0.370 nan 8.270 nan 0.000 0.484 25 G N 1.304 110.121 108.800 0.028 0.000 2.258 25 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.274 25 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.274 25 G C 0.159 175.123 174.900 0.106 0.000 1.021 25 G CA 0.257 45.396 45.100 0.065 0.000 0.798 25 G HN 0.230 nan 8.290 nan 0.000 0.507 26 Q N -0.164 119.720 119.800 0.141 0.000 2.312 26 Q HA 0.619 4.958 4.340 -0.002 0.000 0.236 26 Q C 0.217 176.444 176.000 0.377 0.000 0.965 26 Q CA -0.070 55.882 55.803 0.249 0.000 0.894 26 Q CB 1.490 30.381 28.738 0.255 0.000 1.225 26 Q HN 0.249 nan 8.270 nan 0.000 0.478 27 S N 0.964 116.887 115.700 0.372 0.000 2.501 27 S HA 0.747 5.216 4.470 -0.002 0.000 0.301 27 S C -1.015 173.876 174.600 0.484 0.000 1.096 27 S CA -0.748 57.628 58.200 0.294 0.000 1.063 27 S CB 0.798 64.057 63.200 0.099 0.000 1.042 27 S HN 0.567 nan 8.310 nan 0.000 0.494 28 W N 1.355 122.718 121.300 0.105 0.000 3.066 28 W HA 0.703 5.362 4.660 -0.000 0.000 0.330 28 W C -2.183 174.376 176.519 0.066 0.000 1.253 28 W CA -1.158 56.259 57.345 0.119 0.000 1.187 28 W CB 0.300 29.863 29.460 0.171 0.000 1.434 28 W HN 0.380 nan 8.180 nan 0.000 0.572 29 K N 1.786 122.295 120.400 0.181 0.000 2.159 29 K HA 0.352 4.670 4.320 -0.002 0.000 0.266 29 K C -0.557 176.172 176.600 0.214 0.000 0.975 29 K CA -0.788 55.540 56.287 0.068 0.000 0.865 29 K CB 1.608 34.134 32.500 0.044 0.000 1.087 29 K HN 0.206 nan 8.250 nan 0.000 0.446 30 E N 2.489 122.767 120.200 0.131 0.000 2.046 30 E HA 0.065 4.413 4.350 -0.002 0.000 0.279 30 E C -0.755 175.918 176.600 0.122 0.000 0.989 30 E CA -0.497 56.021 56.400 0.197 0.000 0.798 30 E CB 1.283 31.096 29.700 0.188 0.000 1.086 30 E HN 0.368 nan 8.360 nan 0.000 0.399 31 E N 2.447 122.720 120.200 0.120 0.000 1.963 31 E HA 0.147 4.496 4.350 -0.002 0.000 0.274 31 E C -0.919 175.727 176.600 0.077 0.000 1.061 31 E CA -0.584 55.864 56.400 0.080 0.000 0.847 31 E CB 0.452 30.189 29.700 0.061 0.000 1.083 31 E HN 0.111 nan 8.360 nan 0.000 0.402 32 V N 5.151 125.109 119.914 0.074 0.000 2.439 32 V HA 0.111 4.230 4.120 -0.002 0.000 0.271 32 V C 0.042 176.167 176.094 0.052 0.000 1.040 32 V CA -0.557 61.783 62.300 0.067 0.000 1.002 32 V CB 0.946 32.813 31.823 0.074 0.000 1.000 32 V HN 0.330 nan 8.190 nan 0.000 0.477 33 V N 4.594 124.517 119.914 0.016 0.000 2.364 33 V HA 0.402 4.520 4.120 -0.002 0.000 0.272 33 V C 0.654 176.843 176.094 0.158 0.000 1.036 33 V CA -0.500 61.833 62.300 0.055 0.000 0.880 33 V CB 1.141 32.917 31.823 -0.079 0.000 0.991 33 V HN 0.966 nan 8.190 nan 0.000 0.460 34 T N 1.054 115.715 114.554 0.177 0.000 2.899 34 T HA 0.376 4.725 4.350 -0.002 0.000 0.284 34 T C 1.412 176.264 174.700 0.254 0.000 1.004 34 T CA -0.040 62.167 62.100 0.179 0.000 1.043 34 T CB 1.692 70.630 68.868 0.116 0.000 1.013 34 T HN 0.677 nan 8.240 nan 0.000 0.518 35 V N 0.375 120.400 119.914 0.185 0.000 2.278 35 V HA -0.228 3.891 4.120 -0.002 0.000 0.251 35 V C 2.302 178.518 176.094 0.204 0.000 1.062 35 V CA 2.007 64.413 62.300 0.177 0.000 1.038 35 V CB -1.468 30.390 31.823 0.058 0.000 0.646 35 V HN 0.967 nan 8.190 nan 0.000 0.447 36 E N 0.942 121.224 120.200 0.136 0.000 2.021 36 E HA -0.216 4.132 4.350 -0.002 0.000 0.200 36 E C 2.357 179.035 176.600 0.130 0.000 1.015 36 E CA 2.270 58.734 56.400 0.107 0.000 0.824 36 E CB -0.743 29.001 29.700 0.074 0.000 0.762 36 E HN 0.737 nan 8.360 nan 0.000 0.454 37 T N 0.806 115.452 114.554 0.152 0.000 2.699 37 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 37 T C 1.307 176.128 174.700 0.202 0.000 1.036 37 T CA 1.269 63.460 62.100 0.152 0.000 1.147 37 T CB -0.392 68.572 68.868 0.161 0.000 0.862 37 T HN 0.404 nan 8.240 nan 0.000 0.446 38 W N 1.472 122.838 121.300 0.111 0.000 2.409 38 W HA -0.084 4.575 4.660 -0.002 0.000 0.299 38 W C 2.155 178.729 176.519 0.092 0.000 1.203 38 W CA 0.908 58.342 57.345 0.148 0.000 1.298 38 W CB -0.249 29.393 29.460 0.303 0.000 1.127 38 W HN 0.253 nan 8.180 nan 0.000 0.528 39 Q N 0.831 120.730 119.800 0.166 0.000 2.234 39 Q HA -0.275 4.064 4.340 -0.002 0.000 0.206 39 Q C 1.903 177.867 176.000 -0.060 0.000 0.980 39 Q CA 2.337 58.162 55.803 0.036 0.000 0.869 39 Q CB -0.265 28.515 28.738 0.071 0.000 0.912 39 Q HN 0.327 nan 8.270 nan 0.000 0.436 40 E N -0.933 119.235 120.200 -0.054 0.000 2.045 40 E HA -0.217 4.132 4.350 -0.002 0.000 0.212 40 E C 1.277 177.797 176.600 -0.134 0.000 1.039 40 E CA 2.579 58.936 56.400 -0.072 0.000 0.860 40 E CB -0.633 29.039 29.700 -0.047 0.000 0.776 40 E HN 0.312 nan 8.360 nan 0.000 0.467 41 G N -1.367 107.293 108.800 -0.233 0.000 2.545 41 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.195 41 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.195 41 G C 1.304 176.064 174.900 -0.234 0.000 1.009 41 G CA 0.997 45.941 45.100 -0.261 0.000 0.703 41 G HN 0.547 nan 8.290 nan 0.000 0.479 42 S N -0.012 115.588 115.700 -0.166 0.000 2.354 42 S HA -0.073 4.396 4.470 -0.002 0.000 0.219 42 S C 2.343 176.865 174.600 -0.130 0.000 1.035 42 S CA 2.246 60.376 58.200 -0.115 0.000 1.037 42 S CB -0.292 62.867 63.200 -0.067 0.000 0.956 42 S HN 0.916 nan 8.310 nan 0.000 0.428 43 L N 2.282 123.420 121.223 -0.141 0.000 1.970 43 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 43 L C 2.465 179.238 176.870 -0.162 0.000 1.071 43 L CA 2.695 57.486 54.840 -0.081 0.000 0.751 43 L CB -1.193 40.885 42.059 0.031 0.000 0.889 43 L HN 0.506 nan 8.230 nan 0.000 0.432 44 K N -0.574 119.490 120.400 -0.561 0.000 2.044 44 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 44 K C 1.935 178.411 176.600 -0.207 0.000 1.049 44 K CA 1.882 57.801 56.287 -0.613 0.000 0.927 44 K CB -0.441 31.356 32.500 -1.172 0.000 0.713 44 K HN 0.400 nan 8.250 nan 0.000 0.443 45 A N 0.689 123.386 122.820 -0.204 0.000 1.978 45 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 45 A C 2.122 179.657 177.584 -0.081 0.000 1.170 45 A CA 2.108 54.075 52.037 -0.116 0.000 0.636 45 A CB -0.766 18.170 19.000 -0.107 0.000 0.810 45 A HN 0.619 nan 8.150 nan 0.000 0.448 46 S N -1.854 113.809 115.700 -0.062 0.000 2.527 46 S HA 0.037 4.506 4.470 -0.002 0.000 0.222 46 S C 0.623 175.219 174.600 -0.006 0.000 0.985 46 S CA 0.217 58.405 58.200 -0.020 0.000 0.921 46 S CB -1.027 62.183 63.200 0.016 0.000 0.772 46 S HN 0.442 nan 8.310 nan 0.000 0.529 47 C N 2.198 121.493 119.300 -0.009 0.000 2.527 47 C HA 0.427 4.886 4.460 -0.002 0.000 0.396 47 C C 1.825 176.541 174.990 -0.457 0.000 1.289 47 C CA -0.764 58.184 59.018 -0.117 0.000 2.047 47 C CB 0.411 28.274 27.740 0.204 0.000 2.568 47 C HN 0.654 nan 8.230 nan 0.000 0.573 48 L N 3.087 123.653 121.223 -1.095 0.000 2.013 48 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 48 L C 1.284 177.729 176.870 -0.708 0.000 1.073 48 L CA 2.318 56.620 54.840 -0.896 0.000 0.753 48 L CB -0.543 40.844 42.059 -1.120 0.000 0.890 48 L HN 0.792 nan 8.230 nan 0.000 0.432 49 Y N -0.172 119.973 120.300 -0.258 0.000 2.607 49 Y HA 0.474 5.023 4.550 -0.002 0.000 0.266 49 Y C 1.598 177.507 175.900 0.014 0.000 1.178 49 Y CA -0.216 57.841 58.100 -0.072 0.000 1.226 49 Y CB -0.167 38.284 38.460 -0.015 0.000 1.144 49 Y HN 0.256 nan 8.280 nan 0.000 0.528 50 G N 0.614 109.471 108.800 0.095 0.000 2.198 50 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 50 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 50 G C -0.024 175.132 174.900 0.426 0.000 1.025 50 G CA 0.277 45.493 45.100 0.193 0.000 0.769 50 G HN 0.425 nan 8.290 nan 0.000 0.507 51 Q N -1.646 118.403 119.800 0.416 0.000 2.501 51 Q HA 0.749 5.088 4.340 -0.002 0.000 0.288 51 Q C -0.310 175.903 176.000 0.356 0.000 1.051 51 Q CA -0.997 55.053 55.803 0.412 0.000 0.788 51 Q CB 1.906 30.817 28.738 0.288 0.000 1.469 51 Q HN 0.227 nan 8.270 nan 0.000 0.416 52 L N 1.669 122.982 121.223 0.150 0.000 2.334 52 L HA 0.628 4.967 4.340 -0.002 0.000 0.270 52 L C -2.134 174.911 176.870 0.292 0.000 1.018 52 L CA -1.894 53.026 54.840 0.133 0.000 0.811 52 L CB 1.235 43.102 42.059 -0.320 0.000 1.271 52 L HN 0.440 nan 8.230 nan 0.000 0.443 53 P HA 0.226 nan 4.420 nan 0.000 0.278 53 P C -1.589 175.769 177.300 0.097 0.000 1.258 53 P CA -0.618 62.554 63.100 0.120 0.000 0.811 53 P CB 1.334 32.955 31.700 -0.132 0.000 1.063 54 K N 0.728 121.133 120.400 0.009 0.000 2.318 54 K HA 0.582 4.901 4.320 -0.002 0.000 0.249 54 K C -1.915 174.656 176.600 -0.049 0.000 0.942 54 K CA -0.685 55.467 56.287 -0.225 0.000 0.808 54 K CB 1.227 33.588 32.500 -0.232 0.000 1.189 54 K HN 0.386 nan 8.250 nan 0.000 0.428 55 F N 2.094 121.864 119.950 -0.299 0.000 2.591 55 F HA 0.337 4.863 4.527 -0.001 0.000 0.309 55 F C -1.473 174.257 175.800 -0.117 0.000 1.098 55 F CA -0.391 57.517 58.000 -0.152 0.000 0.937 55 F CB 2.210 41.130 39.000 -0.134 0.000 1.250 55 F HN 0.500 nan 8.300 nan 0.000 0.447 56 Q N 3.732 123.221 119.800 -0.518 0.000 2.340 56 Q HA 0.357 4.696 4.340 -0.002 0.000 0.268 56 Q C -1.830 173.918 176.000 -0.419 0.000 1.031 56 Q CA -0.957 54.646 55.803 -0.333 0.000 0.804 56 Q CB 2.443 31.055 28.738 -0.210 0.000 1.286 56 Q HN 0.475 nan 8.270 nan 0.000 0.448 57 D N 1.884 122.199 120.400 -0.142 0.000 2.389 57 D HA 0.386 5.025 4.640 -0.002 0.000 0.256 57 D C 0.513 176.795 176.300 -0.030 0.000 1.239 57 D CA 0.563 54.551 54.000 -0.021 0.000 0.925 57 D CB 0.661 41.659 40.800 0.329 0.000 1.145 57 D HN 0.716 nan 8.370 nan 0.000 0.542 58 G N 4.449 113.193 108.800 -0.093 0.000 2.574 58 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.286 58 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.286 58 G C 0.704 175.575 174.900 -0.048 0.000 1.212 58 G CA 0.436 45.497 45.100 -0.065 0.000 0.979 58 G HN 0.500 nan 8.290 nan 0.000 0.557 59 D N 0.251 120.634 120.400 -0.028 0.000 2.371 59 D HA 0.194 4.833 4.640 -0.002 0.000 0.221 59 D C 1.101 177.390 176.300 -0.018 0.000 0.986 59 D CA 0.384 54.371 54.000 -0.021 0.000 0.899 59 D CB 0.017 40.810 40.800 -0.012 0.000 0.902 59 D HN 0.337 nan 8.370 nan 0.000 0.530 60 L N 0.915 122.127 121.223 -0.018 0.000 2.281 60 L HA 0.277 4.615 4.340 -0.002 0.000 0.285 60 L C -0.284 176.564 176.870 -0.036 0.000 1.074 60 L CA 0.251 55.079 54.840 -0.020 0.000 0.817 60 L CB 1.090 43.141 42.059 -0.013 0.000 1.168 60 L HN -0.259 nan 8.230 nan 0.000 0.434 61 T N 6.475 121.010 114.554 -0.032 0.000 2.792 61 T HA 0.673 5.022 4.350 -0.002 0.000 0.280 61 T C -0.374 174.292 174.700 -0.057 0.000 0.990 61 T CA -0.361 61.701 62.100 -0.062 0.000 0.960 61 T CB 0.947 69.787 68.868 -0.046 0.000 0.939 61 T HN 0.414 nan 8.240 nan 0.000 0.439 62 L N 2.382 123.541 121.223 -0.107 0.000 2.301 62 L HA 0.740 5.079 4.340 -0.002 0.000 0.264 62 L C -1.194 175.506 176.870 -0.283 0.000 1.016 62 L CA -1.240 53.566 54.840 -0.057 0.000 0.821 62 L CB 1.481 43.532 42.059 -0.014 0.000 1.346 62 L HN 0.563 nan 8.230 nan 0.000 0.429 63 Y N -0.783 119.574 120.300 0.096 0.000 2.633 63 Y HA 0.601 5.149 4.550 -0.003 0.000 0.339 63 Y C -0.769 175.198 175.900 0.112 0.000 1.045 63 Y CA -0.980 57.198 58.100 0.130 0.000 1.098 63 Y CB 1.463 40.038 38.460 0.192 0.000 1.296 63 Y HN 0.416 nan 8.280 nan 0.000 0.494 64 Q N -0.020 119.928 119.800 0.247 0.000 2.554 64 Q HA -0.120 4.219 4.340 -0.002 0.000 0.224 64 Q C 0.752 176.745 176.000 -0.013 0.000 1.291 64 Q CA 0.552 56.418 55.803 0.105 0.000 0.526 64 Q CB -0.945 27.846 28.738 0.089 0.000 0.663 64 Q HN 1.005 nan 8.270 nan 0.000 0.319 65 S N 0.998 116.670 115.700 -0.047 0.000 2.383 65 S HA -0.157 4.311 4.470 -0.002 0.000 0.229 65 S C 1.153 175.661 174.600 -0.153 0.000 1.030 65 S CA 1.413 59.533 58.200 -0.134 0.000 1.002 65 S CB 0.076 63.201 63.200 -0.125 0.000 0.829 65 S HN 0.611 nan 8.310 nan 0.000 0.467 66 N N 1.118 119.760 118.700 -0.097 0.000 2.331 66 N HA 0.010 4.749 4.740 -0.002 0.000 0.180 66 N C 1.633 177.042 175.510 -0.169 0.000 1.019 66 N CA 1.410 54.393 53.050 -0.113 0.000 0.881 66 N CB -0.742 37.721 38.487 -0.040 0.000 0.972 66 N HN 0.466 nan 8.380 nan 0.000 0.435 67 T N 1.495 115.981 114.554 -0.113 0.000 2.821 67 T HA 0.053 4.401 4.350 -0.002 0.000 0.267 67 T C 2.055 176.651 174.700 -0.173 0.000 1.046 67 T CA 0.572 62.610 62.100 -0.103 0.000 1.139 67 T CB 0.028 68.885 68.868 -0.019 0.000 0.871 67 T HN 0.157 nan 8.240 nan 0.000 0.454 68 I N 0.434 120.857 120.570 -0.245 0.000 2.353 68 I HA -0.060 4.109 4.170 -0.002 0.000 0.248 68 I C 2.132 177.969 176.117 -0.466 0.000 1.119 68 I CA 0.883 61.940 61.300 -0.405 0.000 1.417 68 I CB -0.260 37.359 38.000 -0.635 0.000 1.078 68 I HN 0.188 nan 8.210 nan 0.000 0.421 69 L N 0.114 121.067 121.223 -0.451 0.000 2.046 69 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 69 L C 2.738 179.107 176.870 -0.835 0.000 1.077 69 L CA 1.429 55.958 54.840 -0.517 0.000 0.747 69 L CB -0.453 41.398 42.059 -0.348 0.000 0.896 69 L HN 0.148 nan 8.230 nan 0.000 0.432 70 R N -1.363 118.587 120.500 -0.917 0.000 2.115 70 R HA -0.188 4.150 4.340 -0.002 0.000 0.230 70 R C 2.314 178.404 176.300 -0.349 0.000 1.111 70 R CA 1.227 56.735 56.100 -0.986 0.000 0.976 70 R CB -0.311 29.675 30.300 -0.524 0.000 0.870 70 R HN 0.364 nan 8.270 nan 0.000 0.445 71 H N 0.704 119.588 119.070 -0.312 0.000 2.357 71 H HA -0.015 4.540 4.556 -0.003 0.000 0.301 71 H C 1.794 177.040 175.328 -0.136 0.000 1.082 71 H CA 1.515 57.474 56.048 -0.148 0.000 1.342 71 H CB -0.131 29.563 29.762 -0.115 0.000 1.389 71 H HN 0.052 nan 8.280 nan 0.000 0.511 72 L N -0.611 120.385 121.223 -0.380 0.000 2.093 72 L HA -0.019 4.319 4.340 -0.002 0.000 0.208 72 L C 2.816 179.551 176.870 -0.226 0.000 1.085 72 L CA 0.994 55.605 54.840 -0.382 0.000 0.755 72 L CB -0.702 41.091 42.059 -0.443 0.000 0.904 72 L HN 0.484 nan 8.230 nan 0.000 0.435 73 G N -0.143 108.534 108.800 -0.205 0.000 2.421 73 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.216 73 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.216 73 G C 1.735 176.723 174.900 0.147 0.000 1.171 73 G CA 0.794 45.906 45.100 0.021 0.000 0.775 73 G HN 0.252 nan 8.290 nan 0.000 0.543 74 R N 0.227 120.823 120.500 0.160 0.000 2.062 74 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 74 R C 2.927 179.249 176.300 0.037 0.000 1.136 74 R CA 2.191 58.398 56.100 0.179 0.000 0.948 74 R CB -0.595 29.801 30.300 0.160 0.000 0.845 74 R HN 0.471 nan 8.270 nan 0.000 0.430 75 T N -1.324 113.181 114.554 -0.082 0.000 2.904 75 T HA -0.004 4.345 4.350 -0.002 0.000 0.267 75 T C 1.718 176.398 174.700 -0.032 0.000 1.059 75 T CA 0.789 62.842 62.100 -0.077 0.000 1.137 75 T CB -0.040 68.726 68.868 -0.169 0.000 0.879 75 T HN 0.219 nan 8.240 nan 0.000 0.467 76 L N 0.750 121.950 121.223 -0.039 0.000 2.628 76 L HA 0.438 4.776 4.340 -0.002 0.000 0.229 76 L C 1.644 178.522 176.870 0.013 0.000 1.137 76 L CA 0.120 54.953 54.840 -0.012 0.000 0.909 76 L CB -0.342 41.694 42.059 -0.039 0.000 1.137 76 L HN 0.538 nan 8.230 nan 0.000 0.470 77 G N 1.373 110.196 108.800 0.038 0.000 2.225 77 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 77 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 77 G C 0.131 175.068 174.900 0.063 0.000 1.060 77 G CA -0.022 45.111 45.100 0.055 0.000 0.833 77 G HN 0.343 nan 8.290 nan 0.000 0.498 78 L N -0.882 120.402 121.223 0.102 0.000 2.935 78 L HA 0.464 4.803 4.340 -0.002 0.000 0.243 78 L C 0.237 177.222 176.870 0.191 0.000 1.313 78 L CA -0.724 54.172 54.840 0.094 0.000 0.969 78 L CB 0.263 42.379 42.059 0.095 0.000 1.320 78 L HN 0.167 nan 8.230 nan 0.000 0.511 79 Y N 1.058 121.405 120.300 0.078 0.000 2.734 79 Y HA 0.503 5.053 4.550 0.001 0.000 0.251 79 Y C 0.727 176.645 175.900 0.030 0.000 1.049 79 Y CA -0.517 57.656 58.100 0.122 0.000 1.103 79 Y CB 0.777 39.353 38.460 0.195 0.000 1.201 79 Y HN 0.397 nan 8.280 nan 0.000 0.618 80 G N 1.577 110.472 108.800 0.158 0.000 2.746 80 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.685 80 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.685 80 G C 0.558 175.493 174.900 0.058 0.000 1.350 80 G CA -0.141 45.011 45.100 0.087 0.000 0.837 80 G HN 0.471 nan 8.290 nan 0.000 0.564 81 K N -0.493 119.925 120.400 0.030 0.000 2.356 81 K HA 0.323 4.641 4.320 -0.002 0.000 0.195 81 K C 0.510 177.116 176.600 0.010 0.000 1.037 81 K CA 1.393 57.691 56.287 0.018 0.000 1.014 81 K CB 0.290 32.798 32.500 0.014 0.000 0.815 81 K HN 0.858 nan 8.250 nan 0.000 0.507 82 D N -1.004 119.402 120.400 0.009 0.000 2.664 82 D HA 0.020 4.659 4.640 -0.002 0.000 0.292 82 D C 0.352 176.645 176.300 -0.012 0.000 1.214 82 D CA -0.792 53.206 54.000 -0.004 0.000 0.932 82 D CB 0.694 41.493 40.800 -0.001 0.000 1.420 82 D HN -0.104 nan 8.370 nan 0.000 0.471 83 Q N -0.836 118.951 119.800 -0.022 0.000 2.181 83 Q HA -0.183 4.155 4.340 -0.002 0.000 0.205 83 Q C 1.713 177.708 176.000 -0.008 0.000 0.980 83 Q CA 1.506 57.291 55.803 -0.029 0.000 0.862 83 Q CB 0.020 28.741 28.738 -0.028 0.000 0.905 83 Q HN 0.499 nan 8.270 nan 0.000 0.429 84 Q N 0.336 120.136 119.800 0.000 0.000 2.046 84 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 84 Q C 1.819 177.830 176.000 0.017 0.000 0.975 84 Q CA 1.053 56.860 55.803 0.007 0.000 0.836 84 Q CB 0.181 28.922 28.738 0.004 0.000 0.896 84 Q HN 0.420 nan 8.270 nan 0.000 0.428 85 E N 0.012 120.224 120.200 0.021 0.000 2.106 85 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 85 E C 1.898 178.540 176.600 0.069 0.000 0.984 85 E CA 0.753 57.172 56.400 0.032 0.000 0.806 85 E CB -0.059 29.659 29.700 0.029 0.000 0.750 85 E HN 0.319 nan 8.360 nan 0.000 0.458 86 A N 1.779 124.652 122.820 0.088 0.000 1.908 86 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 86 A C 2.429 180.135 177.584 0.203 0.000 1.181 86 A CA 1.860 54.014 52.037 0.196 0.000 0.627 86 A CB -0.627 18.355 19.000 -0.029 0.000 0.818 86 A HN 0.296 nan 8.150 nan 0.000 0.445 87 A N -0.115 122.764 122.820 0.098 0.000 1.877 87 A HA -0.057 4.261 4.320 -0.002 0.000 0.216 87 A C 2.169 179.793 177.584 0.067 0.000 1.186 87 A CA 1.574 53.661 52.037 0.083 0.000 0.620 87 A CB -0.694 18.331 19.000 0.042 0.000 0.822 87 A HN 0.503 nan 8.150 nan 0.000 0.443 88 L N -0.545 120.702 121.223 0.040 0.000 2.046 88 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 88 L C 2.461 179.329 176.870 -0.004 0.000 1.077 88 L CA 1.042 55.890 54.840 0.013 0.000 0.747 88 L CB -0.888 41.170 42.059 -0.001 0.000 0.896 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 V N 0.047 119.957 119.914 -0.007 0.000 2.324 89 V HA -0.336 3.783 4.120 -0.002 0.000 0.250 89 V C 2.241 178.263 176.094 -0.121 0.000 1.060 89 V CA 2.087 64.305 62.300 -0.136 0.000 1.042 89 V CB -0.524 31.198 31.823 -0.167 0.000 0.650 89 V HN 0.456 nan 8.190 nan 0.000 0.450 90 D N -0.889 119.554 120.400 0.071 0.000 2.117 90 D HA -0.174 4.464 4.640 -0.002 0.000 0.198 90 D C 2.069 178.416 176.300 0.078 0.000 0.982 90 D CA 1.500 55.583 54.000 0.139 0.000 0.828 90 D CB -0.211 40.715 40.800 0.211 0.000 0.967 90 D HN 0.417 nan 8.370 nan 0.000 0.464 91 M N 0.277 119.907 119.600 0.049 0.000 2.117 91 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 91 M C 1.911 178.233 176.300 0.037 0.000 1.065 91 M CA 1.180 56.499 55.300 0.031 0.000 1.114 91 M CB 0.112 32.717 32.600 0.009 0.000 1.361 91 M HN -0.157 nan 8.290 nan 0.000 0.408 92 V N 0.899 120.830 119.914 0.028 0.000 2.307 92 V HA -0.277 3.841 4.120 -0.002 0.000 0.245 92 V C 2.036 178.196 176.094 0.109 0.000 1.045 92 V CA 2.280 64.636 62.300 0.093 0.000 1.024 92 V CB -1.080 30.760 31.823 0.028 0.000 0.651 92 V HN 0.572 nan 8.190 nan 0.000 0.449 93 N N 0.242 118.957 118.700 0.025 0.000 2.166 93 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 93 N C 1.428 177.002 175.510 0.107 0.000 1.019 93 N CA 1.484 54.573 53.050 0.066 0.000 0.856 93 N CB -0.200 38.373 38.487 0.144 0.000 0.993 93 N HN 0.441 nan 8.380 nan 0.000 0.426 94 D N -1.073 119.388 120.400 0.102 0.000 2.144 94 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 94 D C 1.832 178.193 176.300 0.102 0.000 0.984 94 D CA 1.255 55.309 54.000 0.091 0.000 0.834 94 D CB -0.754 40.089 40.800 0.071 0.000 0.955 94 D HN 0.425 nan 8.370 nan 0.000 0.465 95 G N 0.356 109.233 108.800 0.129 0.000 2.403 95 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 95 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 95 G C 1.828 176.920 174.900 0.321 0.000 1.154 95 G CA 0.453 45.650 45.100 0.162 0.000 0.784 95 G HN 0.217 nan 8.290 nan 0.000 0.538 96 V N 0.952 121.053 119.914 0.312 0.000 2.343 96 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 96 V C 2.683 178.850 176.094 0.121 0.000 1.051 96 V CA 2.361 64.748 62.300 0.145 0.000 1.036 96 V CB -0.241 31.567 31.823 -0.024 0.000 0.654 96 V HN 0.518 nan 8.190 nan 0.000 0.451 97 E N 0.544 120.811 120.200 0.112 0.000 2.077 97 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 97 E C 1.744 178.414 176.600 0.117 0.000 0.989 97 E CA 1.684 58.144 56.400 0.100 0.000 0.800 97 E CB -0.352 29.397 29.700 0.082 0.000 0.746 97 E HN 0.580 nan 8.360 nan 0.000 0.452 98 D N -0.314 120.157 120.400 0.117 0.000 2.123 98 D HA -0.151 4.487 4.640 -0.002 0.000 0.196 98 D C 1.789 178.175 176.300 0.143 0.000 0.992 98 D CA 0.986 55.052 54.000 0.110 0.000 0.833 98 D CB -0.265 40.583 40.800 0.080 0.000 0.954 98 D HN 0.233 nan 8.370 nan 0.000 0.455 99 L N 0.471 121.797 121.223 0.172 0.000 2.109 99 L HA 0.032 4.371 4.340 -0.002 0.000 0.207 99 L C 1.222 178.266 176.870 0.289 0.000 1.086 99 L CA 0.977 55.944 54.840 0.211 0.000 0.760 99 L CB -0.253 41.920 42.059 0.189 0.000 0.910 99 L HN -0.159 nan 8.230 nan 0.000 0.437 103 Y N 2.576 123.028 120.300 0.253 0.000 2.133 103 Y HA -0.193 4.356 4.550 -0.002 0.000 0.287 103 Y C 2.011 177.898 175.900 -0.022 0.000 1.134 103 Y CA 1.937 60.074 58.100 0.061 0.000 1.133 103 Y CB -0.036 38.493 38.460 0.115 0.000 0.987 103 Y HN -0.083 nan 8.280 nan 0.000 0.502 104 V N -1.508 118.498 119.914 0.154 0.000 2.759 104 V HA -0.141 3.978 4.120 -0.002 0.000 0.256 104 V C 2.217 178.371 176.094 0.100 0.000 1.080 104 V CA 2.067 64.445 62.300 0.130 0.000 1.101 104 V CB -1.087 30.937 31.823 0.335 0.000 0.698 104 V HN 0.498 nan 8.190 nan 0.000 0.477 105 S N 0.425 116.167 115.700 0.069 0.000 2.414 105 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 105 S C 1.848 176.440 174.600 -0.013 0.000 1.022 105 S CA 1.457 59.696 58.200 0.064 0.000 0.958 105 S CB -0.355 62.897 63.200 0.087 0.000 0.797 105 S HN 0.687 nan 8.310 nan 0.000 0.493 106 L N 1.802 122.941 121.223 -0.138 0.000 1.988 106 L HA 0.045 4.384 4.340 -0.002 0.000 0.207 106 L C 2.105 178.833 176.870 -0.236 0.000 1.071 106 L CA 1.762 56.441 54.840 -0.267 0.000 0.744 106 L CB -0.852 40.831 42.059 -0.627 0.000 0.893 106 L HN 0.247 nan 8.230 nan 0.000 0.433 107 I N -0.592 119.753 120.570 -0.375 0.000 2.118 107 I HA -0.334 3.835 4.170 -0.002 0.000 0.241 107 I C 2.503 178.454 176.117 -0.276 0.000 1.070 107 I CA 1.972 63.053 61.300 -0.365 0.000 1.327 107 I CB -1.406 36.135 38.000 -0.765 0.000 1.034 107 I HN 0.345 nan 8.210 nan 0.000 0.405 108 Y N 0.091 120.336 120.300 -0.092 0.000 2.509 108 Y HA -0.028 4.520 4.550 -0.003 0.000 0.270 108 Y C 2.449 178.326 175.900 -0.038 0.000 1.103 108 Y CA 1.128 59.190 58.100 -0.063 0.000 1.278 108 Y CB -0.251 38.173 38.460 -0.061 0.000 1.087 108 Y HN 0.292 nan 8.280 nan 0.000 0.542 109 T N -4.237 110.380 114.554 0.104 0.000 2.975 109 T HA 0.197 4.545 4.350 -0.002 0.000 0.257 109 T C 0.581 175.305 174.700 0.040 0.000 1.003 109 T CA 0.329 62.469 62.100 0.067 0.000 0.932 109 T CB -0.021 68.882 68.868 0.059 0.000 1.087 109 T HN 0.067 nan 8.240 nan 0.000 0.512 110 N N -0.014 118.701 118.700 0.025 0.000 2.550 110 N HA 0.214 4.953 4.740 -0.002 0.000 0.277 110 N C -0.227 175.287 175.510 0.005 0.000 1.595 110 N CA -0.509 52.551 53.050 0.017 0.000 0.888 110 N CB -0.191 38.301 38.487 0.009 0.000 1.424 110 N HN 0.226 nan 8.380 nan 0.000 0.501 111 Y N 0.951 121.188 120.300 -0.105 0.000 2.070 111 Y HA -0.127 4.422 4.550 -0.002 0.000 0.280 111 Y C 1.891 177.740 175.900 -0.086 0.000 1.148 111 Y CA 2.086 60.103 58.100 -0.138 0.000 1.125 111 Y CB 0.256 38.617 38.460 -0.164 0.000 0.975 111 Y HN 0.202 nan 8.280 nan 0.000 0.492 112 E N -0.314 119.999 120.200 0.189 0.000 2.106 112 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 112 E C 2.056 178.678 176.600 0.037 0.000 0.984 112 E CA 1.298 57.778 56.400 0.133 0.000 0.806 112 E CB -0.363 29.400 29.700 0.104 0.000 0.750 112 E HN 0.519 nan 8.360 nan 0.000 0.458 113 A N -0.841 121.990 122.820 0.019 0.000 2.095 113 A HA 0.241 4.560 4.320 -0.002 0.000 0.212 113 A C 1.999 179.581 177.584 -0.003 0.000 1.162 113 A CA 0.958 53.000 52.037 0.009 0.000 0.753 113 A CB 0.069 19.078 19.000 0.016 0.000 0.840 113 A HN 0.270 nan 8.150 nan 0.000 0.468 114 G N -0.597 108.189 108.800 -0.024 0.000 3.192 114 G HA2 0.149 4.108 3.960 -0.002 0.000 0.239 114 G HA3 0.149 4.108 3.960 -0.002 0.000 0.239 114 G C 1.206 176.092 174.900 -0.023 0.000 1.084 114 G CA 0.666 45.762 45.100 -0.007 0.000 0.784 114 G HN 0.475 nan 8.290 nan 0.000 0.540 115 K N 1.215 121.541 120.400 -0.124 0.000 2.026 115 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 115 K C 1.791 178.373 176.600 -0.029 0.000 1.048 115 K CA 1.888 58.059 56.287 -0.194 0.000 0.929 115 K CB -0.099 32.167 32.500 -0.390 0.000 0.713 115 K HN 0.060 nan 8.250 nan 0.000 0.439 116 D N 0.780 121.171 120.400 -0.016 0.000 2.092 116 D HA -0.158 4.480 4.640 -0.002 0.000 0.193 116 D C 1.581 177.908 176.300 0.045 0.000 0.994 116 D CA 1.618 55.629 54.000 0.019 0.000 0.828 116 D CB -0.595 40.213 40.800 0.013 0.000 0.963 116 D HN 0.325 nan 8.370 nan 0.000 0.450 117 D N -0.874 119.553 120.400 0.045 0.000 2.123 117 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 117 D C 1.838 178.181 176.300 0.072 0.000 0.992 117 D CA 0.697 54.726 54.000 0.048 0.000 0.833 117 D CB -0.325 40.501 40.800 0.043 0.000 0.954 117 D HN 0.246 nan 8.370 nan 0.000 0.455 118 Y N 0.623 120.910 120.300 -0.021 0.000 2.165 118 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 118 Y C 2.054 177.968 175.900 0.024 0.000 1.155 118 Y CA 1.166 59.265 58.100 -0.001 0.000 1.164 118 Y CB -0.147 38.295 38.460 -0.030 0.000 0.978 118 Y HN -0.143 nan 8.280 nan 0.000 0.513 119 V N 0.281 120.310 119.914 0.192 0.000 2.591 119 V HA -0.194 3.924 4.120 -0.002 0.000 0.249 119 V C 2.396 178.524 176.094 0.056 0.000 1.053 119 V CA 1.573 63.960 62.300 0.144 0.000 1.068 119 V CB -0.503 31.398 31.823 0.130 0.000 0.689 119 V HN 0.210 nan 8.190 nan 0.000 0.462 120 K N 0.780 121.201 120.400 0.035 0.000 2.152 120 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 120 K C 1.977 178.571 176.600 -0.010 0.000 1.048 120 K CA 1.647 57.943 56.287 0.015 0.000 0.933 120 K CB -0.318 32.190 32.500 0.012 0.000 0.721 120 K HN 0.491 nan 8.250 nan 0.000 0.447 121 A N 0.423 123.212 122.820 -0.053 0.000 2.195 121 A HA 0.075 4.394 4.320 -0.002 0.000 0.210 121 A C 2.060 179.571 177.584 -0.122 0.000 1.165 121 A CA -0.034 51.946 52.037 -0.094 0.000 0.806 121 A CB -0.137 18.780 19.000 -0.138 0.000 0.847 121 A HN 0.195 nan 8.150 nan 0.000 0.482 122 L N 0.221 121.374 121.223 -0.117 0.000 1.997 122 L HA -0.162 4.176 4.340 -0.002 0.000 0.216 122 L C -0.551 176.309 176.870 -0.017 0.000 1.074 122 L CA 2.312 57.098 54.840 -0.091 0.000 0.763 122 L CB -1.134 40.946 42.059 0.035 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.434 123 P HA -0.139 nan 4.420 nan 0.000 0.215 123 P C 1.480 178.849 177.300 0.114 0.000 1.157 123 P CA 1.775 65.014 63.100 0.232 0.000 0.868 123 P CB -0.336 31.518 31.700 0.257 0.000 0.788 124 G N -0.285 108.540 108.800 0.041 0.000 2.462 124 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.220 124 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.220 124 G C 1.574 176.422 174.900 -0.086 0.000 1.121 124 G CA 0.656 45.745 45.100 -0.018 0.000 0.758 124 G HN 0.246 nan 8.290 nan 0.000 0.559 125 Q N -0.396 119.341 119.800 -0.105 0.000 2.212 125 Q HA 0.215 4.553 4.340 -0.002 0.000 0.199 125 Q C 2.675 178.589 176.000 -0.142 0.000 0.950 125 Q CA 0.389 56.113 55.803 -0.132 0.000 0.863 125 Q CB -0.013 28.637 28.738 -0.145 0.000 0.944 125 Q HN 0.500 nan 8.270 nan 0.000 0.465 126 L N 0.071 121.183 121.223 -0.185 0.000 2.270 126 L HA -0.035 4.303 4.340 -0.002 0.000 0.210 126 L C 2.227 178.804 176.870 -0.487 0.000 1.104 126 L CA 0.441 55.113 54.840 -0.279 0.000 0.804 126 L CB -0.171 41.616 42.059 -0.454 0.000 0.937 126 L HN 0.100 nan 8.230 nan 0.000 0.450 127 K N 0.415 120.538 120.400 -0.462 0.000 2.089 127 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 127 K C -0.455 175.975 176.600 -0.284 0.000 1.048 127 K CA 1.914 58.007 56.287 -0.323 0.000 0.926 127 K CB -1.059 31.398 32.500 -0.072 0.000 0.714 127 K HN 0.244 nan 8.250 nan 0.000 0.448 128 P HA -0.155 nan 4.420 nan 0.000 0.218 128 P C 0.826 177.860 177.300 -0.442 0.000 1.148 128 P CA 1.292 64.134 63.100 -0.430 0.000 0.822 128 P CB 0.013 31.333 31.700 -0.634 0.000 0.784 129 F N -0.542 119.272 119.950 -0.227 0.000 2.293 129 F HA -0.010 4.515 4.527 -0.004 0.000 0.297 129 F C 2.386 178.042 175.800 -0.240 0.000 1.089 129 F CA 0.917 58.779 58.000 -0.228 0.000 1.377 129 F CB -0.890 37.969 39.000 -0.235 0.000 1.051 129 F HN -0.049 nan 8.300 nan 0.000 0.511 130 E N -0.025 120.111 120.200 -0.107 0.000 2.107 130 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 130 E C 2.041 178.605 176.600 -0.060 0.000 0.982 130 E CA 1.364 57.717 56.400 -0.078 0.000 0.809 130 E CB -0.089 29.598 29.700 -0.022 0.000 0.756 130 E HN 0.279 nan 8.360 nan 0.000 0.459 131 T N 1.590 116.095 114.554 -0.082 0.000 2.759 131 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 131 T C 1.970 176.623 174.700 -0.079 0.000 1.042 131 T CA 0.816 62.872 62.100 -0.073 0.000 1.140 131 T CB -0.124 68.688 68.868 -0.094 0.000 0.864 131 T HN 0.122 nan 8.240 nan 0.000 0.455 132 L N 0.224 121.389 121.223 -0.097 0.000 2.046 132 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 132 L C 2.458 179.275 176.870 -0.088 0.000 1.077 132 L CA 1.110 55.900 54.840 -0.085 0.000 0.747 132 L CB -0.512 41.507 42.059 -0.068 0.000 0.896 132 L HN 0.255 nan 8.230 nan 0.000 0.432 133 L N -0.500 120.653 121.223 -0.116 0.000 2.046 133 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 133 L C 2.864 179.687 176.870 -0.080 0.000 1.077 133 L CA 1.516 56.275 54.840 -0.135 0.000 0.747 133 L CB -0.646 41.300 42.059 -0.187 0.000 0.896 133 L HN 0.408 nan 8.230 nan 0.000 0.432 134 S N -0.441 115.225 115.700 -0.058 0.000 2.440 134 S HA -0.244 4.225 4.470 -0.002 0.000 0.238 134 S C 1.637 176.216 174.600 -0.035 0.000 1.010 134 S CA 1.161 59.340 58.200 -0.036 0.000 0.972 134 S CB -0.278 62.908 63.200 -0.023 0.000 0.774 134 S HN 0.582 nan 8.310 nan 0.000 0.501 135 Q N 0.436 120.211 119.800 -0.042 0.000 2.282 135 Q HA 0.306 4.644 4.340 -0.002 0.000 0.206 135 Q C -0.148 175.833 176.000 -0.031 0.000 0.878 135 Q CA -0.084 55.698 55.803 -0.034 0.000 0.944 135 Q CB 0.025 28.741 28.738 -0.036 0.000 1.100 135 Q HN 0.510 nan 8.270 nan 0.000 0.509 136 N N 1.157 119.834 118.700 -0.037 0.000 2.851 136 N HA 0.083 4.821 4.740 -0.002 0.000 0.248 136 N C -1.070 174.424 175.510 -0.027 0.000 1.221 136 N CA -0.083 52.949 53.050 -0.029 0.000 0.847 136 N CB 0.216 38.683 38.487 -0.033 0.000 1.150 136 N HN 0.031 nan 8.380 nan 0.000 0.507 137 Q N 1.509 121.297 119.800 -0.020 0.000 2.487 137 Q HA -0.176 4.163 4.340 -0.002 0.000 0.279 137 Q C 0.625 176.609 176.000 -0.026 0.000 1.228 137 Q CA 0.821 56.612 55.803 -0.019 0.000 0.873 137 Q CB -1.582 27.147 28.738 -0.015 0.000 1.260 137 Q HN 0.933 nan 8.270 nan 0.000 0.471 138 G N -1.558 107.226 108.800 -0.027 0.000 2.168 138 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.257 138 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.257 138 G C 0.661 175.541 174.900 -0.034 0.000 0.997 138 G CA 0.746 45.831 45.100 -0.026 0.000 0.708 138 G HN 1.653 nan 8.290 nan 0.000 0.520 139 G N -0.996 107.774 108.800 -0.049 0.000 2.246 139 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.273 139 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.273 139 G C 0.742 175.605 174.900 -0.062 0.000 1.055 139 G CA 1.348 46.406 45.100 -0.070 0.000 0.851 139 G HN 0.954 nan 8.290 nan 0.000 0.500 140 K N -0.762 119.597 120.400 -0.068 0.000 2.354 140 K HA 0.152 4.471 4.320 -0.002 0.000 0.194 140 K C 2.197 178.701 176.600 -0.160 0.000 1.038 140 K CA 1.104 57.341 56.287 -0.083 0.000 1.052 140 K CB 0.362 32.826 32.500 -0.061 0.000 0.861 140 K HN 0.594 nan 8.250 nan 0.000 0.535 141 T N -1.713 112.726 114.554 -0.193 0.000 2.435 141 T HA 0.312 4.660 4.350 -0.002 0.000 0.177 141 T C 0.220 174.523 174.700 -0.663 0.000 0.716 141 T CA -0.320 61.543 62.100 -0.396 0.000 1.523 141 T CB -0.080 68.731 68.868 -0.095 0.000 2.878 141 T HN -0.143 nan 8.240 nan 0.000 0.405 142 F N -0.806 119.168 119.950 0.040 0.000 2.661 142 F HA 0.636 5.161 4.527 -0.004 0.000 0.347 142 F C 1.189 176.963 175.800 -0.043 0.000 1.086 142 F CA -1.389 56.656 58.000 0.074 0.000 1.016 142 F CB 0.880 39.886 39.000 0.010 0.000 1.368 142 F HN 0.198 nan 8.300 nan 0.000 0.505 143 I N 0.643 121.286 120.570 0.123 0.000 2.286 143 I HA -0.038 4.131 4.170 -0.002 0.000 0.248 143 I C 0.088 176.181 176.117 -0.040 0.000 1.115 143 I CA 1.501 62.740 61.300 -0.101 0.000 1.392 143 I CB -0.062 37.871 38.000 -0.112 0.000 1.065 143 I HN 0.091 nan 8.210 nan 0.000 0.418 144 V N 1.044 120.964 119.914 0.011 0.000 2.525 144 V HA 0.709 4.828 4.120 -0.002 0.000 0.299 144 V C 0.346 176.464 176.094 0.041 0.000 1.034 144 V CA -0.336 61.965 62.300 0.001 0.000 0.863 144 V CB 0.535 32.337 31.823 -0.035 0.000 0.999 144 V HN 0.635 nan 8.190 nan 0.000 0.423 145 G N 4.878 113.703 108.800 0.043 0.000 2.645 145 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 145 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 145 G C 0.053 175.034 174.900 0.134 0.000 1.322 145 G CA 0.411 45.548 45.100 0.061 0.000 0.898 145 G HN 1.133 nan 8.290 nan 0.000 0.573 146 D N -0.208 120.276 120.400 0.141 0.000 2.462 146 D HA 0.225 4.864 4.640 -0.002 0.000 0.221 146 D C 0.691 177.161 176.300 0.283 0.000 1.173 146 D CA 0.337 54.481 54.000 0.240 0.000 0.831 146 D CB 0.191 41.072 40.800 0.135 0.000 1.001 146 D HN 0.687 nan 8.370 nan 0.000 0.499 147 Q N 0.166 120.016 119.800 0.083 0.000 2.377 147 Q HA 0.442 4.780 4.340 -0.002 0.000 0.271 147 Q C -0.547 175.032 176.000 -0.701 0.000 1.077 147 Q CA -1.088 54.576 55.803 -0.232 0.000 0.820 147 Q CB 3.035 31.698 28.738 -0.123 0.000 1.347 147 Q HN 0.174 nan 8.270 nan 0.000 0.444 148 I N 1.682 121.526 120.570 -1.210 0.000 2.696 148 I HA 0.053 4.222 4.170 -0.002 0.000 0.284 148 I C -0.098 175.738 176.117 -0.467 0.000 1.129 148 I CA 0.592 61.197 61.300 -1.159 0.000 1.410 148 I CB 0.617 37.980 38.000 -1.062 0.000 1.399 148 I HN 0.748 nan 8.210 nan 0.000 0.579 149 S N 5.035 120.521 115.700 -0.355 0.000 2.671 149 S HA 0.356 4.825 4.470 -0.002 0.000 0.299 149 S C 0.576 175.077 174.600 -0.166 0.000 1.116 149 S CA -0.713 57.349 58.200 -0.231 0.000 0.912 149 S CB 1.153 64.160 63.200 -0.321 0.000 1.130 149 S HN 0.629 nan 8.310 nan 0.000 0.501 150 F N 0.069 119.960 119.950 -0.099 0.000 2.269 150 F HA 0.200 4.724 4.527 -0.004 0.000 0.301 150 F C 2.122 177.900 175.800 -0.037 0.000 1.082 150 F CA 0.759 58.739 58.000 -0.034 0.000 1.360 150 F CB -1.044 37.839 39.000 -0.195 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.464 122.891 122.820 -0.655 0.000 2.014 151 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 151 A C 2.002 179.480 177.584 -0.178 0.000 1.163 151 A CA 1.476 53.262 52.037 -0.418 0.000 0.652 151 A CB -0.873 17.785 19.000 -0.570 0.000 0.808 151 A HN 0.433 nan 8.150 nan 0.000 0.449 152 D N -0.819 119.469 120.400 -0.187 0.000 2.104 152 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 152 D C 1.606 177.812 176.300 -0.156 0.000 0.994 152 D CA 1.578 55.505 54.000 -0.120 0.000 0.830 152 D CB -0.295 40.359 40.800 -0.244 0.000 0.959 152 D HN 0.615 nan 8.370 nan 0.000 0.452 153 Y N 0.854 121.120 120.300 -0.057 0.000 2.293 153 Y HA -0.116 4.433 4.550 -0.003 0.000 0.291 153 Y C 2.234 178.097 175.900 -0.061 0.000 1.137 153 Y CA 0.707 58.764 58.100 -0.071 0.000 1.202 153 Y CB -0.514 37.888 38.460 -0.097 0.000 0.990 153 Y HN -0.051 nan 8.280 nan 0.000 0.537 154 N N 0.555 119.309 118.700 0.090 0.000 2.142 154 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 154 N C 1.773 177.260 175.510 -0.039 0.000 1.023 154 N CA 1.005 54.072 53.050 0.028 0.000 0.852 154 N CB -0.395 38.115 38.487 0.039 0.000 0.998 154 N HN 0.340 nan 8.380 nan 0.000 0.424 155 L N 0.162 121.335 121.223 -0.084 0.000 2.109 155 L HA 0.049 4.387 4.340 -0.002 0.000 0.207 155 L C 2.041 178.855 176.870 -0.093 0.000 1.086 155 L CA 1.121 55.849 54.840 -0.186 0.000 0.760 155 L CB -0.899 41.005 42.059 -0.258 0.000 0.910 155 L HN 0.208 nan 8.230 nan 0.000 0.437 156 L N 0.171 121.376 121.223 -0.030 0.000 1.990 156 L HA -0.281 4.058 4.340 -0.002 0.000 0.213 156 L C 2.160 179.023 176.870 -0.012 0.000 1.072 156 L CA 2.502 57.314 54.840 -0.047 0.000 0.755 156 L CB -1.195 40.806 42.059 -0.097 0.000 0.889 156 L HN 0.561 nan 8.230 nan 0.000 0.432 157 D N -1.045 119.362 120.400 0.012 0.000 2.092 157 D HA -0.272 4.367 4.640 -0.002 0.000 0.193 157 D C 2.212 178.509 176.300 -0.005 0.000 0.994 157 D CA 1.742 55.762 54.000 0.033 0.000 0.828 157 D CB -0.271 40.555 40.800 0.043 0.000 0.963 157 D HN 0.345 nan 8.370 nan 0.000 0.450 158 L N -0.010 121.191 121.223 -0.036 0.000 2.081 158 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 158 L C 2.092 179.014 176.870 0.085 0.000 1.080 158 L CA 1.504 56.334 54.840 -0.016 0.000 0.754 158 L CB -0.331 41.676 42.059 -0.087 0.000 0.893 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 L N -1.571 119.656 121.223 0.005 0.000 2.044 159 L HA -0.192 4.146 4.340 -0.002 0.000 0.205 159 L C 2.478 179.400 176.870 0.087 0.000 1.075 159 L CA 1.101 55.966 54.840 0.042 0.000 0.747 159 L CB -0.595 41.472 42.059 0.013 0.000 0.903 159 L HN 0.261 nan 8.230 nan 0.000 0.435 160 L N 0.386 121.643 121.223 0.057 0.000 2.012 160 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 160 L C 2.568 179.473 176.870 0.059 0.000 1.073 160 L CA 1.624 56.506 54.840 0.071 0.000 0.748 160 L CB -0.604 41.510 42.059 0.092 0.000 0.891 160 L HN 0.371 nan 8.230 nan 0.000 0.431 161 I N -3.550 117.016 120.570 -0.006 0.000 2.676 161 I HA -0.214 3.955 4.170 -0.002 0.000 0.259 161 I C 2.060 178.106 176.117 -0.119 0.000 1.194 161 I CA 1.415 62.652 61.300 -0.106 0.000 1.473 161 I CB -0.650 37.144 38.000 -0.344 0.000 1.096 161 I HN 0.243 nan 8.210 nan 0.000 0.443 162 H N 1.300 120.365 119.070 -0.010 0.000 2.448 162 H HA 0.048 4.603 4.556 -0.002 0.000 0.292 162 H C 2.077 177.467 175.328 0.103 0.000 1.035 162 H CA 1.278 57.378 56.048 0.086 0.000 1.349 162 H CB 0.135 29.948 29.762 0.084 0.000 1.425 162 H HN 0.389 nan 8.280 nan 0.000 0.539 163 E N 0.025 120.333 120.200 0.180 0.000 2.118 163 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 163 E C 2.023 178.687 176.600 0.107 0.000 0.992 163 E CA 1.279 57.758 56.400 0.132 0.000 0.804 163 E CB 0.089 29.851 29.700 0.104 0.000 0.741 163 E HN 0.233 nan 8.360 nan 0.000 0.458 164 V N 0.922 120.891 119.914 0.092 0.000 2.323 164 V HA -0.220 3.898 4.120 -0.002 0.000 0.244 164 V C 2.241 178.391 176.094 0.093 0.000 1.041 164 V CA 1.267 63.614 62.300 0.078 0.000 1.025 164 V CB -0.292 31.568 31.823 0.062 0.000 0.656 164 V HN 0.230 nan 8.190 nan 0.000 0.451 165 L N 0.330 121.618 121.223 0.109 0.000 2.056 165 L HA 0.118 4.457 4.340 -0.002 0.000 0.207 165 L C 1.261 178.203 176.870 0.121 0.000 1.078 165 L CA 2.137 57.048 54.840 0.117 0.000 0.749 165 L CB -0.265 41.865 42.059 0.119 0.000 0.901 165 L HN 0.261 nan 8.230 nan 0.000 0.433 166 A N -0.764 122.147 122.820 0.151 0.000 3.266 166 A HA 0.547 4.866 4.320 -0.002 0.000 0.310 166 A C -2.569 175.092 177.584 0.129 0.000 1.066 166 A CA -1.073 51.050 52.037 0.144 0.000 0.839 166 A CB -0.335 18.778 19.000 0.189 0.000 1.192 166 A HN 0.046 nan 8.150 nan 0.000 0.496 167 P HA 0.216 nan 4.420 nan 0.000 0.263 167 P C 1.268 178.616 177.300 0.080 0.000 1.175 167 P CA 2.352 65.504 63.100 0.085 0.000 0.761 167 P CB 0.666 32.405 31.700 0.066 0.000 0.794 168 G N 2.167 111.013 108.800 0.078 0.000 2.184 168 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.264 168 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.264 168 G C 1.132 176.083 174.900 0.086 0.000 0.975 168 G CA 0.301 45.441 45.100 0.067 0.000 0.642 168 G HN 0.722 nan 8.290 nan 0.000 0.536 169 C N -1.276 118.099 119.300 0.124 0.000 2.419 169 C HA 0.347 4.806 4.460 -0.002 0.000 0.283 169 C C 2.333 177.472 174.990 0.248 0.000 1.373 169 C CA 1.120 60.240 59.018 0.170 0.000 1.781 169 C CB -0.932 26.924 27.740 0.194 0.000 1.886 169 C HN 0.286 nan 8.230 nan 0.000 0.520 170 L N 1.047 122.401 121.223 0.217 0.000 2.529 170 L HA 0.160 4.498 4.340 -0.002 0.000 0.223 170 L C 1.935 178.905 176.870 0.167 0.000 1.113 170 L CA 1.315 56.324 54.840 0.280 0.000 0.861 170 L CB -0.928 41.244 42.059 0.188 0.000 1.012 170 L HN 0.210 nan 8.230 nan 0.000 0.461 171 D N 0.160 120.596 120.400 0.059 0.000 2.221 171 D HA -0.108 4.531 4.640 -0.002 0.000 0.204 171 D C 1.980 178.215 176.300 -0.108 0.000 0.982 171 D CA 1.270 55.265 54.000 -0.010 0.000 0.857 171 D CB 0.220 41.010 40.800 -0.016 0.000 0.934 171 D HN 0.296 nan 8.370 nan 0.000 0.475 172 A N -0.605 122.042 122.820 -0.287 0.000 2.275 172 A HA 0.115 4.433 4.320 -0.002 0.000 0.212 172 A C 0.020 177.176 177.584 -0.713 0.000 1.201 172 A CA -0.110 51.599 52.037 -0.548 0.000 0.843 172 A CB -0.120 18.433 19.000 -0.745 0.000 0.873 172 A HN 0.024 nan 8.150 nan 0.000 0.492 173 F N -0.009 119.948 119.950 0.011 0.000 2.443 173 F HA 0.352 4.878 4.527 -0.001 0.000 0.369 173 F C -1.853 173.954 175.800 0.012 0.000 1.090 173 F CA -2.611 55.395 58.000 0.010 0.000 1.129 173 F CB 1.410 40.421 39.000 0.017 0.000 1.367 173 F HN -0.013 nan 8.300 nan 0.000 0.465 174 P HA -0.143 nan 4.420 nan 0.000 0.216 174 P C 1.770 179.121 177.300 0.085 0.000 1.153 174 P CA 1.422 64.566 63.100 0.074 0.000 0.848 174 P CB 0.553 32.275 31.700 0.037 0.000 0.787 175 L N -1.584 119.691 121.223 0.086 0.000 2.046 175 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 175 L C 2.555 179.472 176.870 0.078 0.000 1.077 175 L CA 1.020 55.892 54.840 0.053 0.000 0.747 175 L CB -1.190 40.878 42.059 0.014 0.000 0.896 175 L HN -0.049 nan 8.230 nan 0.000 0.432 176 L N -0.248 121.038 121.223 0.105 0.000 2.017 176 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 176 L C 2.766 179.739 176.870 0.171 0.000 1.073 176 L CA 1.596 56.513 54.840 0.128 0.000 0.745 176 L CB -1.071 41.053 42.059 0.108 0.000 0.894 176 L HN 0.125 nan 8.230 nan 0.000 0.432 177 S N -0.498 115.291 115.700 0.148 0.000 2.359 177 S HA -0.217 4.252 4.470 -0.002 0.000 0.224 177 S C 2.061 176.711 174.600 0.084 0.000 1.035 177 S CA 1.327 59.593 58.200 0.110 0.000 1.018 177 S CB -0.423 62.831 63.200 0.090 0.000 0.876 177 S HN 0.543 nan 8.310 nan 0.000 0.448 178 A N 0.018 122.886 122.820 0.081 0.000 2.015 178 A HA -0.053 4.265 4.320 -0.002 0.000 0.219 178 A C 1.924 179.546 177.584 0.064 0.000 1.163 178 A CA 1.295 53.364 52.037 0.053 0.000 0.646 178 A CB -0.763 18.260 19.000 0.038 0.000 0.806 178 A HN 0.619 nan 8.150 nan 0.000 0.448 179 Y N 0.390 120.662 120.300 -0.047 0.000 2.200 179 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 179 Y C 2.217 178.079 175.900 -0.063 0.000 1.137 179 Y CA 1.726 59.779 58.100 -0.078 0.000 1.163 179 Y CB -0.380 38.034 38.460 -0.076 0.000 0.988 179 Y HN 0.050 nan 8.280 nan 0.000 0.518 180 V N 0.344 120.230 119.914 -0.047 0.000 2.255 180 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 180 V C 2.637 178.665 176.094 -0.110 0.000 1.051 180 V CA 2.146 64.375 62.300 -0.119 0.000 1.018 180 V CB -1.546 30.275 31.823 -0.004 0.000 0.641 180 V HN 0.631 nan 8.190 nan 0.000 0.445 181 G N -0.915 107.855 108.800 -0.051 0.000 2.440 181 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.218 181 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.218 181 G C 1.746 176.606 174.900 -0.067 0.000 1.154 181 G CA 1.022 46.097 45.100 -0.042 0.000 0.767 181 G HN 0.412 nan 8.290 nan 0.000 0.552 182 R N -0.385 120.060 120.500 -0.091 0.000 2.066 182 R HA 0.119 4.458 4.340 -0.002 0.000 0.232 182 R C 2.649 178.869 176.300 -0.134 0.000 1.131 182 R CA 0.968 57.004 56.100 -0.108 0.000 0.955 182 R CB -0.338 29.886 30.300 -0.127 0.000 0.851 182 R HN 0.361 nan 8.270 nan 0.000 0.432 183 L N -0.078 121.012 121.223 -0.222 0.000 2.056 183 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 183 L C 2.268 179.072 176.870 -0.110 0.000 1.078 183 L CA 1.234 55.949 54.840 -0.208 0.000 0.749 183 L CB -0.266 41.552 42.059 -0.401 0.000 0.901 183 L HN 0.222 nan 8.230 nan 0.000 0.433 184 S N -0.116 115.521 115.700 -0.105 0.000 2.469 184 S HA -0.116 4.353 4.470 -0.002 0.000 0.238 184 S C 1.826 176.409 174.600 -0.028 0.000 0.998 184 S CA 1.065 59.231 58.200 -0.056 0.000 0.957 184 S CB -0.132 63.038 63.200 -0.050 0.000 0.764 184 S HN 0.502 nan 8.310 nan 0.000 0.514 185 A N 0.969 123.771 122.820 -0.031 0.000 2.220 185 A HA 0.230 4.548 4.320 -0.002 0.000 0.211 185 A C 0.809 178.394 177.584 0.002 0.000 1.176 185 A CA -0.298 51.731 52.037 -0.013 0.000 0.834 185 A CB 0.023 19.012 19.000 -0.018 0.000 0.868 185 A HN 0.344 nan 8.150 nan 0.000 0.488 186 R N 0.755 121.259 120.500 0.007 0.000 2.538 186 R HA 0.135 4.474 4.340 -0.002 0.000 0.282 186 R C -1.864 174.460 176.300 0.040 0.000 1.009 186 R CA -0.981 55.139 56.100 0.032 0.000 1.063 186 R CB 0.063 30.395 30.300 0.053 0.000 0.945 186 R HN 0.161 nan 8.270 nan 0.000 0.414 187 P HA -0.234 nan 4.420 nan 0.000 0.212 187 P C 0.469 177.803 177.300 0.056 0.000 1.178 187 P CA 1.414 64.539 63.100 0.041 0.000 0.915 187 P CB 0.180 31.903 31.700 0.038 0.000 0.788 188 K N -1.003 119.435 120.400 0.063 0.000 2.074 188 K HA -0.174 4.144 4.320 -0.002 0.000 0.209 188 K C 2.029 178.694 176.600 0.109 0.000 1.048 188 K CA 1.240 57.576 56.287 0.080 0.000 0.926 188 K CB -1.001 31.540 32.500 0.067 0.000 0.713 188 K HN 0.044 nan 8.250 nan 0.000 0.444 189 L N 1.969 123.248 121.223 0.093 0.000 2.093 189 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 189 L C 2.235 179.168 176.870 0.105 0.000 1.085 189 L CA 1.794 56.701 54.840 0.111 0.000 0.755 189 L CB -0.502 41.616 42.059 0.098 0.000 0.904 189 L HN 0.040 nan 8.230 nan 0.000 0.435 190 K N -0.374 120.064 120.400 0.063 0.000 2.009 190 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 190 K C 2.001 178.623 176.600 0.036 0.000 1.049 190 K CA 1.839 58.145 56.287 0.033 0.000 0.929 190 K CB -0.398 32.117 32.500 0.026 0.000 0.714 190 K HN 0.402 nan 8.250 nan 0.000 0.440 191 A N 0.411 123.270 122.820 0.064 0.000 1.902 191 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 191 A C 2.063 179.698 177.584 0.085 0.000 1.181 191 A CA 1.395 53.471 52.037 0.064 0.000 0.623 191 A CB -0.868 18.176 19.000 0.074 0.000 0.818 191 A HN 0.558 nan 8.150 nan 0.000 0.443 192 F N 0.676 120.622 119.950 -0.007 0.000 2.095 192 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 192 F C 1.843 177.599 175.800 -0.073 0.000 1.104 192 F CA 1.850 59.849 58.000 -0.002 0.000 1.232 192 F CB -0.357 38.651 39.000 0.013 0.000 0.987 192 F HN 0.132 nan 8.300 nan 0.000 0.475 193 L N -0.159 120.933 121.223 -0.218 0.000 2.265 193 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 193 L C 2.446 179.187 176.870 -0.216 0.000 1.117 193 L CA 0.971 55.496 54.840 -0.524 0.000 0.782 193 L CB -0.890 40.951 42.059 -0.364 0.000 0.914 193 L HN 0.276 nan 8.230 nan 0.000 0.441 194 A N -0.771 121.986 122.820 -0.105 0.000 2.251 194 A HA 0.055 4.373 4.320 -0.002 0.000 0.209 194 A C 1.285 178.850 177.584 -0.033 0.000 1.187 194 A CA 0.347 52.366 52.037 -0.031 0.000 0.823 194 A CB -0.249 18.745 19.000 -0.010 0.000 0.846 194 A HN 0.382 nan 8.150 nan 0.000 0.486 195 S N -0.244 115.401 115.700 -0.092 0.000 2.580 195 S HA 0.357 4.826 4.470 -0.002 0.000 0.274 195 S C -1.661 172.906 174.600 -0.056 0.000 1.329 195 S CA -0.942 57.211 58.200 -0.078 0.000 1.036 195 S CB 1.076 64.208 63.200 -0.114 0.000 0.919 195 S HN 0.064 nan 8.310 nan 0.000 0.515 196 P HA -0.109 nan 4.420 nan 0.000 0.220 196 P C 1.041 178.330 177.300 -0.019 0.000 1.148 196 P CA 1.301 64.391 63.100 -0.017 0.000 0.803 196 P CB -0.184 31.511 31.700 -0.009 0.000 0.782 197 E N -2.185 118.004 120.200 -0.019 0.000 2.418 197 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 197 E C 1.642 178.251 176.600 0.015 0.000 1.026 197 E CA 0.645 57.057 56.400 0.019 0.000 0.862 197 E CB -0.758 28.986 29.700 0.073 0.000 0.799 197 E HN 0.310 nan 8.360 nan 0.000 0.518 198 Y N 0.928 121.083 120.300 -0.242 0.000 2.351 198 Y HA 0.065 4.614 4.550 -0.002 0.000 0.291 198 Y C 2.163 177.989 175.900 -0.125 0.000 1.153 198 Y CA 0.557 58.503 58.100 -0.257 0.000 1.193 198 Y CB -0.095 38.015 38.460 -0.583 0.000 1.187 198 Y HN -0.139 nan 8.280 nan 0.000 0.524 199 V N 1.632 121.543 119.914 -0.005 0.000 2.392 199 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 199 V C 0.947 176.983 176.094 -0.098 0.000 1.059 199 V CA 2.220 64.495 62.300 -0.043 0.000 1.051 199 V CB -0.624 31.217 31.823 0.029 0.000 0.658 199 V HN 0.460 nan 8.190 nan 0.000 0.455 200 N N -0.105 118.553 118.700 -0.071 0.000 2.276 200 N HA 0.200 4.938 4.740 -0.002 0.000 0.212 200 N C -0.324 175.152 175.510 -0.057 0.000 1.127 200 N CA 0.023 53.042 53.050 -0.053 0.000 0.834 200 N CB 0.511 38.983 38.487 -0.026 0.000 1.014 200 N HN 0.274 nan 8.380 nan 0.000 0.491 201 L N 2.252 123.417 121.223 -0.098 0.000 2.295 201 L HA 0.477 4.816 4.340 -0.002 0.000 0.285 201 L C -2.052 174.756 176.870 -0.103 0.000 1.035 201 L CA -2.119 52.676 54.840 -0.074 0.000 0.806 201 L CB 1.312 43.339 42.059 -0.053 0.000 1.214 201 L HN -0.040 nan 8.230 nan 0.000 0.426 202 P HA 0.172 nan 4.420 nan 0.000 0.272 202 P C 0.987 178.258 177.300 -0.049 0.000 1.230 202 P CA -0.115 62.949 63.100 -0.060 0.000 0.788 202 P CB 1.100 32.776 31.700 -0.040 0.000 0.949 203 I N -0.299 120.244 120.570 -0.045 0.000 2.233 203 I HA -0.113 4.055 4.170 -0.002 0.000 0.243 203 I C 1.254 177.406 176.117 0.058 0.000 1.093 203 I CA 1.344 62.643 61.300 -0.001 0.000 1.380 203 I CB -0.326 37.685 38.000 0.018 0.000 1.067 203 I HN 0.360 nan 8.210 nan 0.000 0.413 204 N N -0.017 118.692 118.700 0.014 0.000 2.815 204 N HA 0.263 5.002 4.740 -0.002 0.000 0.315 204 N C 0.644 176.176 175.510 0.035 0.000 1.320 204 N CA -0.081 52.989 53.050 0.032 0.000 0.846 204 N CB 0.873 39.238 38.487 -0.203 0.000 1.344 204 N HN 0.003 nan 8.380 nan 0.000 0.593 205 G N -0.462 108.425 108.800 0.145 0.000 3.042 205 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.212 205 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.212 205 G C 0.561 175.490 174.900 0.047 0.000 1.166 205 G CA 0.005 45.150 45.100 0.075 0.000 0.767 205 G HN 0.624 nan 8.290 nan 0.000 0.546 206 N N -0.502 118.203 118.700 0.009 0.000 2.235 206 N HA 0.197 4.935 4.740 -0.002 0.000 0.231 206 N C 1.348 176.781 175.510 -0.130 0.000 1.177 206 N CA 0.150 53.172 53.050 -0.046 0.000 0.874 206 N CB 0.107 38.577 38.487 -0.029 0.000 1.097 206 N HN 0.260 nan 8.380 nan 0.000 0.518 207 G N 0.423 109.145 108.800 -0.130 0.000 2.189 207 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.267 207 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.267 207 G C -0.272 174.500 174.900 -0.214 0.000 0.975 207 G CA 0.666 45.679 45.100 -0.144 0.000 0.644 207 G HN 0.533 nan 8.290 nan 0.000 0.537 208 K N 0.275 120.494 120.400 -0.301 0.000 2.118 208 K HA 0.689 5.007 4.320 -0.002 0.000 0.254 208 K C 0.406 176.846 176.600 -0.267 0.000 0.961 208 K CA -0.354 55.675 56.287 -0.430 0.000 0.876 208 K CB 1.363 33.425 32.500 -0.730 0.000 1.077 208 K HN 0.631 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.709 119.800 -0.151 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 209 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481