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 3e9q_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXHYQPKQ DLLNDRIILV TGASDGIGRE AAXTYARYGA TVILLGRNEE DATA SEQUENCE KLRQVASHIN EETGRQPQWF ILDLLTCTSE NCQQLAQRIV VNYPRLDGVL DATA SEQUENCE HNAGLLGDVC PXSEQNPQVW QDVXQINVNA TFXLTQALLP LLLKSDAGSL DATA SEQUENCE VFTSSSVGRQ GRANWGAYAA SKFATEGXXQ VLADEYQQRL RVNCINPGGT DATA SEQUENCE RTAXRASAFP TEDPQKLKTP ADIXPLYLWL XGDDSRRKTG XTFDAQPGRK DATA SEQUENCE PGISQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.782 175.800 -0.030 0.000 0.967 -2 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 -2 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 -1 Q N 1.699 121.504 119.800 0.008 0.000 2.973 -1 Q HA 0.562 4.895 4.340 -0.013 0.000 0.313 -1 Q C -0.032 175.575 176.000 -0.655 0.000 0.860 -1 Q CA -0.661 54.905 55.803 -0.394 0.000 0.780 -1 Q CB 2.214 30.668 28.738 -0.472 0.000 1.485 -1 Q HN 1.834 nan 8.270 nan 0.000 0.453 3 Y N 3.328 123.634 120.300 0.010 0.000 2.526 3 Y HA 0.199 4.742 4.550 -0.011 0.000 0.330 3 Y C 0.306 176.228 175.900 0.036 0.000 1.156 3 Y CA 0.541 58.657 58.100 0.027 0.000 1.419 3 Y CB 0.603 39.059 38.460 -0.005 0.000 1.250 3 Y HN 0.077 nan 8.280 nan 0.000 0.540 4 Q N 8.416 127.994 119.800 -0.370 0.000 2.571 4 Q HA 0.315 4.647 4.340 -0.013 0.000 0.243 4 Q C -2.385 173.257 176.000 -0.596 0.000 1.055 4 Q CA -2.070 53.511 55.803 -0.371 0.000 0.815 4 Q CB 1.012 29.606 28.738 -0.241 0.000 1.151 4 Q HN 0.527 nan 8.270 nan 0.000 0.519 5 P HA 0.128 nan 4.420 nan 0.000 0.274 5 P C -0.544 176.665 177.300 -0.152 0.000 1.231 5 P CA -0.373 62.366 63.100 -0.600 0.000 0.790 5 P CB 1.373 32.790 31.700 -0.472 0.000 0.951 6 K N 0.847 121.226 120.400 -0.034 0.000 2.202 6 K HA 0.100 4.412 4.320 -0.013 0.000 0.264 6 K C 0.878 177.596 176.600 0.198 0.000 1.010 6 K CA -0.353 55.971 56.287 0.062 0.000 0.940 6 K CB 0.425 32.957 32.500 0.053 0.000 0.983 6 K HN 0.500 nan 8.250 nan 0.000 0.475 7 Q N 1.035 120.915 119.800 0.134 0.000 2.432 7 Q HA -0.014 4.319 4.340 -0.013 0.000 0.264 7 Q C -0.336 175.730 176.000 0.111 0.000 1.035 7 Q CA 0.395 56.243 55.803 0.077 0.000 0.908 7 Q CB 0.107 28.819 28.738 -0.044 0.000 1.280 7 Q HN 0.763 nan 8.270 nan 0.000 0.455 8 D N -0.622 119.837 120.400 0.099 0.000 2.983 8 D HA -0.294 4.339 4.640 -0.013 0.000 0.225 8 D C 0.248 176.636 176.300 0.146 0.000 1.174 8 D CA 1.185 55.251 54.000 0.109 0.000 0.831 8 D CB -1.435 39.392 40.800 0.046 0.000 1.104 8 D HN 0.690 nan 8.370 nan 0.000 0.421 9 L N -0.867 120.493 121.223 0.229 0.000 2.089 9 L HA -0.183 4.149 4.340 -0.013 0.000 0.213 9 L C 1.730 178.666 176.870 0.110 0.000 1.079 9 L CA 1.876 56.816 54.840 0.168 0.000 0.758 9 L CB -0.126 42.044 42.059 0.185 0.000 0.891 9 L HN 0.464 nan 8.230 nan 0.000 0.433 10 L N -0.522 120.780 121.223 0.130 0.000 2.818 10 L HA 0.148 4.480 4.340 -0.013 0.000 0.243 10 L C 0.089 176.989 176.870 0.050 0.000 1.185 10 L CA -0.621 54.255 54.840 0.059 0.000 0.988 10 L CB -0.203 41.883 42.059 0.045 0.000 1.292 10 L HN 0.145 nan 8.230 nan 0.000 0.519 11 N N 1.518 120.254 118.700 0.060 0.000 2.293 11 N HA -0.085 4.647 4.740 -0.013 0.000 0.253 11 N C 0.271 175.796 175.510 0.025 0.000 1.248 11 N CA 0.791 53.867 53.050 0.043 0.000 0.845 11 N CB 0.167 38.677 38.487 0.038 0.000 1.073 11 N HN 0.133 nan 8.380 nan 0.000 0.464 12 D N -0.143 120.273 120.400 0.026 0.000 2.911 12 D HA -0.200 4.433 4.640 -0.013 0.000 0.227 12 D C -0.664 175.640 176.300 0.006 0.000 1.164 12 D CA 0.845 54.856 54.000 0.020 0.000 0.782 12 D CB -0.554 40.255 40.800 0.015 0.000 1.094 12 D HN 0.394 nan 8.370 nan 0.000 0.425 13 R N 0.243 120.740 120.500 -0.004 0.000 2.387 13 R HA 0.567 4.900 4.340 -0.013 0.000 0.314 13 R C 0.436 176.715 176.300 -0.036 0.000 0.958 13 R CA -0.682 55.395 56.100 -0.038 0.000 0.846 13 R CB 0.980 31.235 30.300 -0.075 0.000 1.147 13 R HN 0.152 nan 8.270 nan 0.000 0.447 14 I N 5.009 125.553 120.570 -0.043 0.000 2.304 14 I HA 0.373 4.535 4.170 -0.013 0.000 0.291 14 I C 0.143 176.193 176.117 -0.112 0.000 1.018 14 I CA -0.253 61.017 61.300 -0.051 0.000 1.260 14 I CB 0.751 38.736 38.000 -0.025 0.000 1.390 14 I HN 0.327 nan 8.210 nan 0.000 0.475 15 I N 7.285 127.791 120.570 -0.107 0.000 2.466 15 I HA 0.366 4.528 4.170 -0.013 0.000 0.289 15 I C -0.674 175.401 176.117 -0.070 0.000 1.026 15 I CA -0.613 60.615 61.300 -0.120 0.000 1.078 15 I CB 2.375 40.273 38.000 -0.170 0.000 1.249 15 I HN 0.440 nan 8.210 nan 0.000 0.429 16 L N 7.589 128.752 121.223 -0.099 0.000 2.295 16 L HA 0.668 5.000 4.340 -0.013 0.000 0.285 16 L C -1.116 175.737 176.870 -0.027 0.000 1.035 16 L CA -0.481 54.315 54.840 -0.075 0.000 0.806 16 L CB 1.408 43.386 42.059 -0.136 0.000 1.214 16 L HN 0.344 nan 8.230 nan 0.000 0.426 17 V N 3.466 123.400 119.914 0.033 0.000 2.487 17 V HA 0.441 4.553 4.120 -0.013 0.000 0.298 17 V C 0.262 176.386 176.094 0.050 0.000 1.028 17 V CA -0.467 61.867 62.300 0.057 0.000 0.860 17 V CB 1.902 33.782 31.823 0.095 0.000 0.991 17 V HN 0.891 nan 8.190 nan 0.000 0.427 18 T N 0.588 115.169 114.554 0.044 0.000 2.927 18 T HA 0.604 4.946 4.350 -0.013 0.000 0.281 18 T C 0.990 175.740 174.700 0.084 0.000 0.998 18 T CA 0.207 62.353 62.100 0.077 0.000 1.019 18 T CB 1.481 70.417 68.868 0.114 0.000 1.061 18 T HN 1.971 nan 8.240 nan 0.000 0.518 19 G N 0.190 109.041 108.800 0.085 0.000 2.356 19 G HA2 -0.070 3.883 3.960 -0.013 0.000 0.296 19 G HA3 -0.070 3.883 3.960 -0.013 0.000 0.296 19 G C 0.805 175.732 174.900 0.044 0.000 1.022 19 G CA 0.176 45.317 45.100 0.069 0.000 0.961 19 G HN 1.513 nan 8.290 nan 0.000 0.510 20 A N -0.639 122.205 122.820 0.041 0.000 2.235 20 A HA 0.456 4.769 4.320 -0.013 0.000 0.208 20 A C 2.372 179.954 177.584 -0.002 0.000 1.172 20 A CA 1.796 53.846 52.037 0.022 0.000 0.786 20 A CB -0.119 18.907 19.000 0.043 0.000 0.804 20 A HN 0.736 nan 8.150 nan 0.000 0.479 21 S N -0.027 115.668 115.700 -0.007 0.000 2.436 21 S HA 0.026 4.489 4.470 -0.013 0.000 0.228 21 S C 0.341 174.928 174.600 -0.021 0.000 1.014 21 S CA 0.642 58.824 58.200 -0.030 0.000 0.950 21 S CB -0.024 63.155 63.200 -0.034 0.000 0.784 21 S HN 0.642 nan 8.310 nan 0.000 0.504 22 D N -2.390 118.002 120.400 -0.013 0.000 2.626 22 D HA 0.505 5.138 4.640 -0.013 0.000 0.278 22 D C 0.691 176.979 176.300 -0.019 0.000 1.211 22 D CA 0.279 54.271 54.000 -0.014 0.000 0.903 22 D CB 1.220 42.016 40.800 -0.006 0.000 1.408 22 D HN 0.201 nan 8.370 nan 0.000 0.454 23 G N 0.419 109.205 108.800 -0.024 0.000 2.672 23 G HA2 -0.352 3.600 3.960 -0.013 0.000 0.324 23 G HA3 -0.352 3.600 3.960 -0.013 0.000 0.324 23 G C 1.242 176.103 174.900 -0.065 0.000 1.286 23 G CA 0.773 45.854 45.100 -0.031 0.000 1.004 23 G HN 0.548 nan 8.290 nan 0.000 0.548 24 I N 1.801 122.331 120.570 -0.066 0.000 2.315 24 I HA -0.008 4.154 4.170 -0.013 0.000 0.248 24 I C 3.082 179.098 176.117 -0.168 0.000 1.117 24 I CA 1.593 62.806 61.300 -0.145 0.000 1.404 24 I CB -0.722 37.212 38.000 -0.110 0.000 1.071 24 I HN 0.592 nan 8.210 nan 0.000 0.419 25 G N 0.859 109.614 108.800 -0.074 0.000 2.418 25 G HA2 -0.277 3.676 3.960 -0.013 0.000 0.217 25 G HA3 -0.277 3.676 3.960 -0.013 0.000 0.217 25 G C 1.766 176.617 174.900 -0.081 0.000 1.158 25 G CA 0.699 45.765 45.100 -0.056 0.000 0.771 25 G HN 0.305 nan 8.290 nan 0.000 0.545 26 R N 0.409 120.869 120.500 -0.067 0.000 2.081 26 R HA -0.103 4.229 4.340 -0.013 0.000 0.235 26 R C 2.358 178.599 176.300 -0.099 0.000 1.131 26 R CA 1.913 57.977 56.100 -0.059 0.000 0.960 26 R CB -0.298 29.978 30.300 -0.040 0.000 0.856 26 R HN 0.350 nan 8.270 nan 0.000 0.436 27 E N 0.392 120.505 120.200 -0.144 0.000 2.106 27 E HA -0.075 4.267 4.350 -0.013 0.000 0.192 27 E C 1.697 178.138 176.600 -0.264 0.000 0.984 27 E CA 1.580 57.874 56.400 -0.178 0.000 0.806 27 E CB -0.164 29.419 29.700 -0.197 0.000 0.750 27 E HN 0.460 nan 8.360 nan 0.000 0.458 28 A N 1.071 123.668 122.820 -0.371 0.000 1.898 28 A HA 0.191 4.503 4.320 -0.013 0.000 0.216 28 A C 1.662 178.910 177.584 -0.560 0.000 1.181 28 A CA 1.115 52.781 52.037 -0.619 0.000 0.620 28 A CB -1.060 17.581 19.000 -0.597 0.000 0.819 28 A HN 0.392 nan 8.150 nan 0.000 0.442 32 Y N 2.487 122.864 120.300 0.129 0.000 2.181 32 Y HA 0.223 4.766 4.550 -0.012 0.000 0.288 32 Y C 2.786 178.769 175.900 0.138 0.000 1.146 32 Y CA 0.752 58.931 58.100 0.132 0.000 1.164 32 Y CB -1.099 37.407 38.460 0.075 0.000 0.982 32 Y HN 0.418 nan 8.280 nan 0.000 0.515 33 A N 0.185 123.162 122.820 0.261 0.000 1.933 33 A HA -0.202 4.110 4.320 -0.013 0.000 0.218 33 A C 2.426 180.088 177.584 0.130 0.000 1.175 33 A CA 1.638 53.774 52.037 0.166 0.000 0.628 33 A CB -0.722 18.351 19.000 0.121 0.000 0.814 33 A HN 0.429 nan 8.150 nan 0.000 0.444 34 R N -1.881 118.696 120.500 0.128 0.000 2.115 34 R HA -0.129 4.204 4.340 -0.013 0.000 0.230 34 R C 0.663 176.909 176.300 -0.090 0.000 1.111 34 R CA 1.445 57.551 56.100 0.010 0.000 0.976 34 R CB -0.289 30.005 30.300 -0.010 0.000 0.870 34 R HN 0.542 nan 8.270 nan 0.000 0.445 35 Y N -0.607 119.747 120.300 0.089 0.000 2.495 35 Y HA 0.279 4.824 4.550 -0.008 0.000 0.293 35 Y C 1.240 177.180 175.900 0.068 0.000 1.186 35 Y CA 0.561 58.710 58.100 0.082 0.000 1.266 35 Y CB 1.092 39.621 38.460 0.116 0.000 1.101 35 Y HN 0.415 nan 8.280 nan 0.000 0.517 36 G N -0.766 108.121 108.800 0.146 0.000 2.184 36 G HA2 -0.157 3.796 3.960 -0.013 0.000 0.206 36 G HA3 -0.157 3.796 3.960 -0.013 0.000 0.206 36 G C 0.406 175.360 174.900 0.090 0.000 0.995 36 G CA -0.295 44.861 45.100 0.093 0.000 0.651 36 G HN 0.556 nan 8.290 nan 0.000 0.511 37 A N 0.225 123.114 122.820 0.115 0.000 2.386 37 A HA 0.667 4.979 4.320 -0.013 0.000 0.248 37 A C 0.665 178.299 177.584 0.084 0.000 1.082 37 A CA 1.025 53.109 52.037 0.078 0.000 0.789 37 A CB 0.369 19.410 19.000 0.069 0.000 1.025 37 A HN 0.715 nan 8.150 nan 0.000 0.490 38 T N 2.037 116.631 114.554 0.067 0.000 2.747 38 T HA 0.417 4.759 4.350 -0.013 0.000 0.301 38 T C -0.077 174.663 174.700 0.065 0.000 0.952 38 T CA -0.087 62.067 62.100 0.089 0.000 0.983 38 T CB 0.019 68.957 68.868 0.118 0.000 0.930 38 T HN 0.390 nan 8.240 nan 0.000 0.494 39 V N 5.543 125.510 119.914 0.089 0.000 2.539 39 V HA 0.475 4.587 4.120 -0.013 0.000 0.292 39 V C 0.219 176.348 176.094 0.058 0.000 1.045 39 V CA -0.778 61.571 62.300 0.082 0.000 0.945 39 V CB 1.429 33.331 31.823 0.132 0.000 0.993 39 V HN 0.750 nan 8.190 nan 0.000 0.464 40 I N 5.104 125.682 120.570 0.013 0.000 2.406 40 I HA 0.417 4.580 4.170 -0.013 0.000 0.290 40 I C -0.549 175.637 176.117 0.115 0.000 0.999 40 I CA -0.353 60.974 61.300 0.045 0.000 1.124 40 I CB 1.549 39.502 38.000 -0.077 0.000 1.289 40 I HN 0.336 nan 8.210 nan 0.000 0.441 41 L N 6.946 128.279 121.223 0.183 0.000 2.289 41 L HA 0.577 4.909 4.340 -0.013 0.000 0.285 41 L C -0.588 176.424 176.870 0.236 0.000 1.049 41 L CA -0.514 54.437 54.840 0.183 0.000 0.804 41 L CB 1.535 43.709 42.059 0.193 0.000 1.195 41 L HN 0.477 nan 8.230 nan 0.000 0.428 42 L N 2.303 123.631 121.223 0.174 0.000 2.365 42 L HA 0.932 5.265 4.340 -0.013 0.000 0.273 42 L C -0.144 176.807 176.870 0.136 0.000 1.000 42 L CA -0.008 54.946 54.840 0.190 0.000 0.819 42 L CB 1.886 44.032 42.059 0.145 0.000 1.284 42 L HN 0.760 nan 8.230 nan 0.000 0.418 43 G N 2.918 111.801 108.800 0.138 0.000 2.489 43 G HA2 0.218 4.171 3.960 -0.013 0.000 0.305 43 G HA3 0.218 4.171 3.960 -0.013 0.000 0.305 43 G C -0.517 174.437 174.900 0.089 0.000 1.311 43 G CA -0.351 44.802 45.100 0.089 0.000 0.813 43 G HN 0.693 nan 8.290 nan 0.000 0.480 44 R N -0.904 119.632 120.500 0.059 0.000 2.308 44 R HA 0.214 4.546 4.340 -0.013 0.000 0.202 44 R C 0.052 176.374 176.300 0.037 0.000 0.898 44 R CA -0.158 55.978 56.100 0.059 0.000 1.046 44 R CB 0.297 30.629 30.300 0.054 0.000 1.026 44 R HN 0.254 nan 8.270 nan 0.000 0.512 45 N N 2.296 120.998 118.700 0.003 0.000 2.546 45 N HA 0.006 4.738 4.740 -0.013 0.000 0.238 45 N C 0.106 175.559 175.510 -0.095 0.000 0.984 45 N CA -0.016 53.014 53.050 -0.032 0.000 0.935 45 N CB 1.582 40.044 38.487 -0.041 0.000 1.122 45 N HN 0.301 nan 8.380 nan 0.000 0.510 46 E N 2.277 122.436 120.200 -0.069 0.000 2.058 46 E HA -0.275 4.067 4.350 -0.013 0.000 0.194 46 E C 0.848 177.266 176.600 -0.304 0.000 0.997 46 E CA 1.433 57.748 56.400 -0.141 0.000 0.801 46 E CB 0.244 29.963 29.700 0.032 0.000 0.746 46 E HN 0.602 nan 8.360 nan 0.000 0.450 47 E N 0.768 120.856 120.200 -0.187 0.000 2.106 47 E HA -0.159 4.184 4.350 -0.013 0.000 0.192 47 E C 1.772 178.221 176.600 -0.251 0.000 0.984 47 E CA 1.489 57.767 56.400 -0.204 0.000 0.806 47 E CB 0.048 29.680 29.700 -0.113 0.000 0.750 47 E HN 0.173 nan 8.360 nan 0.000 0.458 48 K N -0.176 120.102 120.400 -0.205 0.000 2.097 48 K HA -0.045 4.267 4.320 -0.013 0.000 0.205 48 K C 2.232 178.676 176.600 -0.260 0.000 1.050 48 K CA 1.145 57.325 56.287 -0.180 0.000 0.938 48 K CB -0.141 32.294 32.500 -0.107 0.000 0.718 48 K HN 0.194 nan 8.250 nan 0.000 0.442 49 L N 0.674 121.670 121.223 -0.379 0.000 2.046 49 L HA -0.158 4.175 4.340 -0.013 0.000 0.208 49 L C 2.720 179.135 176.870 -0.758 0.000 1.077 49 L CA 1.177 55.715 54.840 -0.505 0.000 0.747 49 L CB -0.429 41.258 42.059 -0.620 0.000 0.896 49 L HN 0.172 nan 8.230 nan 0.000 0.432 50 R N 0.212 120.035 120.500 -1.129 0.000 2.105 50 R HA -0.230 4.102 4.340 -0.013 0.000 0.239 50 R C 2.240 178.266 176.300 -0.457 0.000 1.135 50 R CA 1.744 57.220 56.100 -1.041 0.000 0.967 50 R CB -0.153 29.677 30.300 -0.784 0.000 0.861 50 R HN 0.447 nan 8.270 nan 0.000 0.442 51 Q N -0.349 119.233 119.800 -0.365 0.000 2.079 51 Q HA -0.102 4.231 4.340 -0.013 0.000 0.200 51 Q C 2.184 178.020 176.000 -0.273 0.000 0.974 51 Q CA 1.653 57.271 55.803 -0.308 0.000 0.840 51 Q CB 0.152 28.752 28.738 -0.230 0.000 0.898 51 Q HN 0.223 nan 8.270 nan 0.000 0.430 52 V N 0.867 120.694 119.914 -0.145 0.000 2.307 52 V HA -0.271 3.841 4.120 -0.013 0.000 0.245 52 V C 2.269 178.366 176.094 0.005 0.000 1.045 52 V CA 1.806 64.105 62.300 -0.002 0.000 1.024 52 V CB -0.984 30.832 31.823 -0.011 0.000 0.651 52 V HN 0.393 nan 8.190 nan 0.000 0.449 53 A N -0.469 122.330 122.820 -0.035 0.000 1.940 53 A HA -0.262 4.050 4.320 -0.013 0.000 0.219 53 A C 2.573 180.181 177.584 0.041 0.000 1.176 53 A CA 2.355 54.432 52.037 0.066 0.000 0.631 53 A CB -0.800 18.326 19.000 0.210 0.000 0.814 53 A HN 0.510 nan 8.150 nan 0.000 0.446 54 S N -1.148 114.519 115.700 -0.055 0.000 2.383 54 S HA -0.211 4.252 4.470 -0.013 0.000 0.227 54 S C 1.826 176.399 174.600 -0.046 0.000 1.026 54 S CA 1.635 59.791 58.200 -0.074 0.000 0.981 54 S CB -0.564 62.535 63.200 -0.168 0.000 0.818 54 S HN 0.770 nan 8.310 nan 0.000 0.472 55 H N 0.270 119.335 119.070 -0.008 0.000 2.353 55 H HA 0.081 4.631 4.556 -0.010 0.000 0.300 55 H C 2.088 177.418 175.328 0.004 0.000 1.090 55 H CA 1.779 57.823 56.048 -0.008 0.000 1.327 55 H CB -0.078 29.672 29.762 -0.020 0.000 1.383 55 H HN 0.358 nan 8.280 nan 0.000 0.508 56 I N 0.440 121.094 120.570 0.139 0.000 2.252 56 I HA -0.263 3.899 4.170 -0.013 0.000 0.245 56 I C 2.323 178.486 176.117 0.075 0.000 1.102 56 I CA 1.268 62.625 61.300 0.094 0.000 1.385 56 I CB -0.216 37.839 38.000 0.091 0.000 1.064 56 I HN 0.309 nan 8.210 nan 0.000 0.414 57 N N 1.012 119.755 118.700 0.071 0.000 2.104 57 N HA -0.288 4.444 4.740 -0.013 0.000 0.190 57 N C 1.776 177.313 175.510 0.046 0.000 1.024 57 N CA 1.693 54.776 53.050 0.055 0.000 0.853 57 N CB -0.031 38.486 38.487 0.050 0.000 1.008 57 N HN 0.229 nan 8.380 nan 0.000 0.424 58 E N 0.565 120.797 120.200 0.053 0.000 2.077 58 E HA -0.185 4.157 4.350 -0.013 0.000 0.193 58 E C 1.799 178.423 176.600 0.040 0.000 0.989 58 E CA 1.341 57.770 56.400 0.048 0.000 0.800 58 E CB -0.259 29.484 29.700 0.072 0.000 0.746 58 E HN 0.565 nan 8.360 nan 0.000 0.452 59 E N -1.173 119.055 120.200 0.046 0.000 2.112 59 E HA -0.104 4.238 4.350 -0.013 0.000 0.190 59 E C 1.431 178.040 176.600 0.015 0.000 0.979 59 E CA 1.672 58.087 56.400 0.025 0.000 0.814 59 E CB 0.033 29.746 29.700 0.021 0.000 0.762 59 E HN 0.411 nan 8.360 nan 0.000 0.460 60 T N -4.701 109.868 114.554 0.025 0.000 2.975 60 T HA 0.354 4.696 4.350 -0.013 0.000 0.257 60 T C 1.401 176.113 174.700 0.020 0.000 1.003 60 T CA 0.501 62.613 62.100 0.019 0.000 0.932 60 T CB 0.999 69.885 68.868 0.030 0.000 1.087 60 T HN 0.302 nan 8.240 nan 0.000 0.512 61 G N 1.609 110.424 108.800 0.025 0.000 2.199 61 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.254 61 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.254 61 G C 0.072 174.989 174.900 0.027 0.000 0.982 61 G CA -0.090 45.023 45.100 0.022 0.000 0.632 61 G HN 0.719 nan 8.290 nan 0.000 0.529 62 R N -0.186 120.336 120.500 0.037 0.000 2.621 62 R HA 0.562 4.894 4.340 -0.013 0.000 0.292 62 R C -0.518 175.817 176.300 0.057 0.000 0.969 62 R CA -0.836 55.290 56.100 0.042 0.000 0.887 62 R CB 1.515 31.842 30.300 0.045 0.000 1.180 62 R HN 0.185 nan 8.270 nan 0.000 0.450 63 Q N 3.898 123.731 119.800 0.056 0.000 2.349 63 Q HA 0.287 4.620 4.340 -0.013 0.000 0.254 63 Q C -2.316 173.737 176.000 0.087 0.000 0.980 63 Q CA -1.790 54.057 55.803 0.073 0.000 0.924 63 Q CB 1.085 29.858 28.738 0.059 0.000 1.209 63 Q HN 0.208 nan 8.270 nan 0.000 0.445 64 P HA 0.045 nan 4.420 nan 0.000 0.274 64 P C -1.277 176.101 177.300 0.130 0.000 1.231 64 P CA -0.314 62.867 63.100 0.135 0.000 0.790 64 P CB 0.644 32.432 31.700 0.148 0.000 0.951 65 Q N 2.002 121.854 119.800 0.086 0.000 2.221 65 Q HA 0.549 4.882 4.340 -0.013 0.000 0.242 65 Q C -1.242 174.720 176.000 -0.063 0.000 0.940 65 Q CA -0.776 54.956 55.803 -0.119 0.000 0.896 65 Q CB 0.997 29.581 28.738 -0.257 0.000 1.226 65 Q HN 0.569 nan 8.270 nan 0.000 0.463 66 W N 0.780 121.884 121.300 -0.327 0.000 2.882 66 W HA 0.766 5.418 4.660 -0.013 0.000 0.345 66 W C -2.206 173.977 176.519 -0.560 0.000 1.125 66 W CA -1.170 56.017 57.345 -0.263 0.000 1.167 66 W CB 0.857 30.249 29.460 -0.113 0.000 1.431 66 W HN 0.479 nan 8.180 nan 0.000 0.543 67 F N 2.500 122.599 119.950 0.248 0.000 2.603 67 F HA 0.587 5.107 4.527 -0.012 0.000 0.317 67 F C -0.113 175.818 175.800 0.219 0.000 1.066 67 F CA -1.365 56.725 58.000 0.150 0.000 0.941 67 F CB 1.597 40.637 39.000 0.066 0.000 1.291 67 F HN 0.028 nan 8.300 nan 0.000 0.472 68 I N 3.328 124.114 120.570 0.359 0.000 2.336 68 I HA 0.488 4.651 4.170 -0.013 0.000 0.292 68 I C -0.953 175.276 176.117 0.187 0.000 0.991 68 I CA -0.620 60.829 61.300 0.248 0.000 1.227 68 I CB 1.238 39.358 38.000 0.200 0.000 1.366 68 I HN 0.416 nan 8.210 nan 0.000 0.466 69 L N 6.241 127.552 121.223 0.147 0.000 2.493 69 L HA 0.471 4.804 4.340 -0.013 0.000 0.265 69 L C -1.116 175.808 176.870 0.090 0.000 0.954 69 L CA -0.242 54.661 54.840 0.106 0.000 0.844 69 L CB 2.049 44.164 42.059 0.094 0.000 1.302 69 L HN 0.427 nan 8.230 nan 0.000 0.405 70 D N 4.250 124.694 120.400 0.074 0.000 2.412 70 D HA 0.283 4.916 4.640 -0.013 0.000 0.224 70 D C 0.878 177.216 176.300 0.062 0.000 1.093 70 D CA -0.121 53.919 54.000 0.066 0.000 0.850 70 D CB 1.138 41.973 40.800 0.058 0.000 1.046 70 D HN 0.642 nan 8.370 nan 0.000 0.507 71 L N 3.334 124.597 121.223 0.067 0.000 2.275 71 L HA -0.116 4.216 4.340 -0.013 0.000 0.215 71 L C 2.112 179.018 176.870 0.060 0.000 1.119 71 L CA 0.307 55.186 54.840 0.065 0.000 0.790 71 L CB -0.181 41.922 42.059 0.074 0.000 0.919 71 L HN 0.418 nan 8.230 nan 0.000 0.443 72 L N -0.085 121.173 121.223 0.058 0.000 2.141 72 L HA -0.147 4.185 4.340 -0.013 0.000 0.209 72 L C 2.229 179.131 176.870 0.052 0.000 1.094 72 L CA 2.327 57.200 54.840 0.055 0.000 0.763 72 L CB -0.445 41.646 42.059 0.052 0.000 0.908 72 L HN 0.392 nan 8.230 nan 0.000 0.437 73 T N -4.598 109.986 114.554 0.050 0.000 3.040 73 T HA 0.149 4.492 4.350 -0.013 0.000 0.266 73 T C 0.778 175.504 174.700 0.043 0.000 1.005 73 T CA 0.073 62.200 62.100 0.046 0.000 0.906 73 T CB -1.491 67.403 68.868 0.042 0.000 1.082 73 T HN 0.406 nan 8.240 nan 0.000 0.531 74 C N 3.875 123.201 119.300 0.044 0.000 2.662 74 C HA 0.670 5.122 4.460 -0.013 0.000 0.420 74 C C 1.148 176.158 174.990 0.032 0.000 1.314 74 C CA -0.522 58.519 59.018 0.037 0.000 1.963 74 C CB -0.519 27.244 27.740 0.037 0.000 2.686 74 C HN 0.607 nan 8.230 nan 0.000 0.609 75 T N 0.520 115.089 114.554 0.026 0.000 2.862 75 T HA 0.315 4.658 4.350 -0.013 0.000 0.276 75 T C 1.093 175.797 174.700 0.006 0.000 0.974 75 T CA 0.192 62.305 62.100 0.022 0.000 0.966 75 T CB 1.225 70.106 68.868 0.022 0.000 1.072 75 T HN 0.948 nan 8.240 nan 0.000 0.538 76 S N -0.300 115.400 115.700 0.000 0.000 2.370 76 S HA -0.166 4.296 4.470 -0.013 0.000 0.226 76 S C 1.831 176.416 174.600 -0.023 0.000 1.033 76 S CA 1.787 59.970 58.200 -0.027 0.000 1.011 76 S CB -0.777 62.412 63.200 -0.017 0.000 0.852 76 S HN 0.775 nan 8.310 nan 0.000 0.457 77 E N 0.781 120.977 120.200 -0.006 0.000 2.070 77 E HA -0.173 4.170 4.350 -0.013 0.000 0.197 77 E C 2.037 178.633 176.600 -0.007 0.000 1.004 77 E CA 1.492 57.889 56.400 -0.005 0.000 0.805 77 E CB -0.214 29.489 29.700 0.005 0.000 0.744 77 E HN 0.504 nan 8.360 nan 0.000 0.451 78 N N 0.394 119.094 118.700 -0.000 0.000 2.104 78 N HA -0.149 4.584 4.740 -0.013 0.000 0.190 78 N C 1.893 177.396 175.510 -0.011 0.000 1.024 78 N CA 1.122 54.174 53.050 0.004 0.000 0.853 78 N CB -0.712 37.786 38.487 0.017 0.000 1.008 78 N HN 0.236 nan 8.380 nan 0.000 0.424 79 C N 1.158 120.445 119.300 -0.022 0.000 2.429 79 C HA -0.081 4.372 4.460 -0.013 0.000 0.277 79 C C 2.726 177.683 174.990 -0.054 0.000 1.262 79 C CA 0.433 59.427 59.018 -0.040 0.000 1.733 79 C CB -1.069 26.636 27.740 -0.059 0.000 2.010 79 C HN 0.521 nan 8.230 nan 0.000 0.483 80 Q N 0.279 120.050 119.800 -0.048 0.000 2.084 80 Q HA -0.252 4.080 4.340 -0.013 0.000 0.202 80 Q C 2.271 178.243 176.000 -0.046 0.000 0.978 80 Q CA 1.608 57.383 55.803 -0.047 0.000 0.844 80 Q CB -0.237 28.480 28.738 -0.034 0.000 0.898 80 Q HN 0.724 nan 8.270 nan 0.000 0.426 81 Q N 0.240 120.019 119.800 -0.034 0.000 2.096 81 Q HA -0.186 4.146 4.340 -0.013 0.000 0.204 81 Q C 2.125 178.089 176.000 -0.059 0.000 0.982 81 Q CA 1.210 56.995 55.803 -0.031 0.000 0.850 81 Q CB -0.202 28.531 28.738 -0.009 0.000 0.901 81 Q HN 0.275 nan 8.270 nan 0.000 0.422 82 L N 0.535 121.713 121.223 -0.074 0.000 2.046 82 L HA -0.126 4.206 4.340 -0.013 0.000 0.208 82 L C 2.142 178.877 176.870 -0.225 0.000 1.077 82 L CA 2.067 56.818 54.840 -0.148 0.000 0.747 82 L CB -0.701 41.290 42.059 -0.113 0.000 0.896 82 L HN 0.139 nan 8.230 nan 0.000 0.432 83 A N -1.101 121.627 122.820 -0.153 0.000 1.933 83 A HA -0.243 4.070 4.320 -0.013 0.000 0.218 83 A C 2.173 179.680 177.584 -0.128 0.000 1.175 83 A CA 1.734 53.682 52.037 -0.148 0.000 0.628 83 A CB -0.566 18.373 19.000 -0.101 0.000 0.814 83 A HN 0.673 nan 8.150 nan 0.000 0.444 84 Q N -0.576 119.167 119.800 -0.095 0.000 2.061 84 Q HA -0.201 4.131 4.340 -0.013 0.000 0.204 84 Q C 2.391 178.346 176.000 -0.074 0.000 0.984 84 Q CA 1.737 57.501 55.803 -0.064 0.000 0.846 84 Q CB -0.236 28.477 28.738 -0.040 0.000 0.902 84 Q HN 0.615 nan 8.270 nan 0.000 0.421 85 R N 0.338 120.770 120.500 -0.113 0.000 2.083 85 R HA -0.170 4.163 4.340 -0.013 0.000 0.237 85 R C 2.555 178.772 176.300 -0.138 0.000 1.137 85 R CA 1.675 57.717 56.100 -0.096 0.000 0.951 85 R CB -0.687 29.551 30.300 -0.103 0.000 0.851 85 R HN 0.412 nan 8.270 nan 0.000 0.434 86 I N -1.193 119.176 120.570 -0.335 0.000 2.286 86 I HA -0.168 3.995 4.170 -0.013 0.000 0.248 86 I C 2.069 178.232 176.117 0.077 0.000 1.115 86 I CA 1.365 62.584 61.300 -0.134 0.000 1.392 86 I CB -0.283 37.562 38.000 -0.260 0.000 1.065 86 I HN -0.117 nan 8.210 nan 0.000 0.418 87 V N 0.767 120.676 119.914 -0.009 0.000 2.720 87 V HA -0.186 3.927 4.120 -0.013 0.000 0.256 87 V C 2.414 178.517 176.094 0.015 0.000 1.082 87 V CA 1.844 64.152 62.300 0.013 0.000 1.101 87 V CB -0.196 31.616 31.823 -0.017 0.000 0.693 87 V HN 0.488 nan 8.190 nan 0.000 0.479 88 V N 0.508 120.428 119.914 0.010 0.000 2.809 88 V HA -0.075 4.038 4.120 -0.013 0.000 0.256 88 V C 1.811 177.880 176.094 -0.041 0.000 1.080 88 V CA 1.805 64.101 62.300 -0.007 0.000 1.102 88 V CB -0.583 31.242 31.823 0.002 0.000 0.705 88 V HN 0.642 nan 8.190 nan 0.000 0.475 89 N N -1.882 116.786 118.700 -0.052 0.000 2.257 89 N HA 0.144 4.876 4.740 -0.013 0.000 0.200 89 N C -0.532 174.647 175.510 -0.551 0.000 1.163 89 N CA 0.208 53.086 53.050 -0.286 0.000 0.891 89 N CB 1.156 39.444 38.487 -0.331 0.000 1.067 89 N HN 0.446 nan 8.380 nan 0.000 0.497 90 Y N 0.420 120.722 120.300 0.004 0.000 2.457 90 Y HA 0.365 4.906 4.550 -0.014 0.000 0.343 90 Y C -1.719 174.170 175.900 -0.017 0.000 0.994 90 Y CA -1.585 56.514 58.100 -0.003 0.000 1.031 90 Y CB 2.220 40.679 38.460 -0.000 0.000 1.246 90 Y HN -0.155 nan 8.280 nan 0.000 0.449 91 P HA 0.020 nan 4.420 nan 0.000 0.227 91 P C -0.441 176.886 177.300 0.045 0.000 1.161 91 P CA 0.934 64.067 63.100 0.055 0.000 0.788 91 P CB 1.055 32.775 31.700 0.033 0.000 0.822 92 R N -1.664 118.869 120.500 0.056 0.000 2.747 92 R HA 0.633 4.965 4.340 -0.013 0.000 0.272 92 R C -1.605 174.685 176.300 -0.016 0.000 1.032 92 R CA -1.039 55.065 56.100 0.007 0.000 0.896 92 R CB 0.564 30.861 30.300 -0.005 0.000 1.253 92 R HN -0.180 nan 8.270 nan 0.000 0.461 93 L N 1.293 122.479 121.223 -0.063 0.000 2.325 93 L HA 0.356 4.689 4.340 -0.013 0.000 0.281 93 L C -0.072 176.735 176.870 -0.105 0.000 1.004 93 L CA -0.707 54.071 54.840 -0.104 0.000 0.823 93 L CB 2.096 44.072 42.059 -0.139 0.000 1.236 93 L HN 0.738 nan 8.230 nan 0.000 0.415 94 D N 2.210 122.546 120.400 -0.107 0.000 2.289 94 D HA 0.101 4.734 4.640 -0.013 0.000 0.207 94 D C 0.734 176.941 176.300 -0.155 0.000 0.966 94 D CA 0.560 54.490 54.000 -0.117 0.000 0.868 94 D CB 1.026 41.764 40.800 -0.104 0.000 0.943 94 D HN 0.653 nan 8.370 nan 0.000 0.514 95 G N -0.313 108.383 108.800 -0.174 0.000 2.718 95 G HA2 0.493 4.446 3.960 -0.013 0.000 0.295 95 G HA3 0.493 4.446 3.960 -0.013 0.000 0.295 95 G C -1.587 173.192 174.900 -0.201 0.000 1.421 95 G CA -0.358 44.622 45.100 -0.200 0.000 0.902 95 G HN -0.069 nan 8.290 nan 0.000 0.501 96 V N 1.426 121.199 119.914 -0.234 0.000 2.569 96 V HA 0.483 4.595 4.120 -0.013 0.000 0.301 96 V C -0.986 174.919 176.094 -0.314 0.000 1.044 96 V CA -0.698 61.420 62.300 -0.303 0.000 0.874 96 V CB 1.575 33.145 31.823 -0.423 0.000 1.002 96 V HN 0.755 nan 8.190 nan 0.000 0.424 97 L N 5.198 126.303 121.223 -0.198 0.000 2.276 97 L HA 0.567 4.899 4.340 -0.013 0.000 0.286 97 L C -0.197 176.598 176.870 -0.124 0.000 1.024 97 L CA 0.051 54.841 54.840 -0.083 0.000 0.826 97 L CB 0.746 42.902 42.059 0.161 0.000 1.211 97 L HN 0.574 nan 8.230 nan 0.000 0.422 98 H N 5.460 124.475 119.070 -0.092 0.000 2.969 98 H HA 0.280 4.828 4.556 -0.012 0.000 0.269 98 H C 0.034 175.404 175.328 0.070 0.000 1.223 98 H CA -0.016 56.012 56.048 -0.033 0.000 1.400 98 H CB 0.617 30.325 29.762 -0.090 0.000 1.500 98 H HN 0.672 nan 8.280 nan 0.000 0.486 99 N N 1.763 120.579 118.700 0.193 0.000 2.432 99 N HA 0.003 4.735 4.740 -0.013 0.000 0.174 99 N C 0.877 176.487 175.510 0.166 0.000 1.037 99 N CA 0.037 53.194 53.050 0.179 0.000 0.892 99 N CB 0.488 39.054 38.487 0.132 0.000 1.049 99 N HN 0.489 nan 8.380 nan 0.000 0.442 100 A N 0.730 123.645 122.820 0.158 0.000 2.561 100 A HA 0.478 4.791 4.320 -0.013 0.000 0.234 100 A C 0.762 178.434 177.584 0.147 0.000 1.055 100 A CA 0.818 52.937 52.037 0.137 0.000 0.756 100 A CB -0.119 18.960 19.000 0.132 0.000 0.986 100 A HN 0.305 nan 8.150 nan 0.000 0.505 101 G N -0.424 108.459 108.800 0.139 0.000 2.489 101 G HA2 0.561 4.513 3.960 -0.013 0.000 0.291 101 G HA3 0.561 4.513 3.960 -0.013 0.000 0.291 101 G C -1.848 173.145 174.900 0.155 0.000 1.487 101 G CA -0.527 44.673 45.100 0.168 0.000 0.795 101 G HN 1.411 nan 8.290 nan 0.000 0.513 102 L N 0.978 122.305 121.223 0.174 0.000 2.362 102 L HA 0.686 5.019 4.340 -0.013 0.000 0.275 102 L C 0.797 177.769 176.870 0.170 0.000 0.998 102 L CA -0.830 54.087 54.840 0.128 0.000 0.820 102 L CB 1.893 44.008 42.059 0.092 0.000 1.270 102 L HN 0.642 nan 8.230 nan 0.000 0.415 103 L N 4.716 125.959 121.223 0.033 0.000 2.095 103 L HA 0.518 4.850 4.340 -0.013 0.000 0.204 103 L C 1.110 177.979 176.870 -0.001 0.000 1.080 103 L CA 1.722 56.484 54.840 -0.131 0.000 0.759 103 L CB -0.785 41.154 42.059 -0.199 0.000 0.914 103 L HN 0.987 nan 8.230 nan 0.000 0.439 104 G N -0.639 108.160 108.800 -0.001 0.000 2.593 104 G HA2 -0.258 3.695 3.960 -0.013 0.000 0.237 104 G HA3 -0.258 3.695 3.960 -0.013 0.000 0.237 104 G C -0.859 174.013 174.900 -0.046 0.000 1.312 104 G CA -0.067 45.036 45.100 0.005 0.000 0.896 104 G HN 0.363 nan 8.290 nan 0.000 0.574 105 D N 0.037 120.419 120.400 -0.029 0.000 2.304 105 D HA 0.467 5.100 4.640 -0.013 0.000 0.250 105 D C 0.313 176.509 176.300 -0.174 0.000 1.107 105 D CA 0.013 53.968 54.000 -0.075 0.000 0.885 105 D CB 1.634 42.424 40.800 -0.017 0.000 1.192 105 D HN 0.447 nan 8.370 nan 0.000 0.436 106 V N 3.154 122.896 119.914 -0.286 0.000 2.277 106 V HA 0.401 4.513 4.120 -0.013 0.000 0.269 106 V C 0.141 176.032 176.094 -0.338 0.000 1.036 106 V CA -0.385 61.619 62.300 -0.494 0.000 0.821 106 V CB 0.100 31.474 31.823 -0.748 0.000 1.052 106 V HN 0.862 nan 8.190 nan 0.000 0.462 107 C N 4.200 123.350 119.300 -0.250 0.000 3.253 107 C HA 0.657 5.110 4.460 -0.013 0.000 0.342 107 C C -3.117 171.824 174.990 -0.082 0.000 1.306 107 C CA -1.315 57.615 59.018 -0.145 0.000 1.207 107 C CB 1.529 29.211 27.740 -0.096 0.000 1.479 107 C HN 0.509 nan 8.230 nan 0.000 0.469 111 E N 1.001 121.194 120.200 -0.011 0.000 2.539 111 E HA 0.249 4.592 4.350 -0.013 0.000 0.215 111 E C -0.322 176.282 176.600 0.005 0.000 0.965 111 E CA -0.302 56.092 56.400 -0.010 0.000 1.019 111 E CB 0.292 29.981 29.700 -0.018 0.000 1.059 111 E HN 0.383 nan 8.360 nan 0.000 0.496 112 Q N 1.907 121.725 119.800 0.029 0.000 2.286 112 Q HA -0.010 4.322 4.340 -0.013 0.000 0.290 112 Q C -0.005 176.038 176.000 0.071 0.000 1.049 112 Q CA 0.350 56.204 55.803 0.085 0.000 0.923 112 Q CB 0.340 29.192 28.738 0.191 0.000 1.183 112 Q HN 0.171 nan 8.270 nan 0.000 0.383 113 N N 4.207 122.957 118.700 0.084 0.000 2.470 113 N HA 0.047 4.780 4.740 -0.013 0.000 0.268 113 N C -2.004 173.575 175.510 0.114 0.000 1.136 113 N CA -1.429 51.662 53.050 0.069 0.000 0.961 113 N CB 1.113 39.634 38.487 0.056 0.000 1.067 113 N HN 0.191 nan 8.380 nan 0.000 0.468 114 P HA -0.050 nan 4.420 nan 0.000 0.225 114 P C 0.993 178.367 177.300 0.125 0.000 1.156 114 P CA 0.768 63.906 63.100 0.064 0.000 0.787 114 P CB 0.443 32.126 31.700 -0.030 0.000 0.802 115 Q N 0.250 120.107 119.800 0.095 0.000 2.083 115 Q HA -0.081 4.252 4.340 -0.013 0.000 0.198 115 Q C 1.916 177.990 176.000 0.125 0.000 0.969 115 Q CA 1.538 57.399 55.803 0.096 0.000 0.838 115 Q CB -1.344 27.431 28.738 0.062 0.000 0.900 115 Q HN -0.032 nan 8.270 nan 0.000 0.436 116 V N 0.356 120.344 119.914 0.123 0.000 2.332 116 V HA -0.239 3.874 4.120 -0.013 0.000 0.248 116 V C 1.993 178.188 176.094 0.168 0.000 1.055 116 V CA 1.905 64.276 62.300 0.119 0.000 1.038 116 V CB -0.955 30.924 31.823 0.093 0.000 0.651 116 V HN 0.605 nan 8.190 nan 0.000 0.450 117 W N 1.076 122.395 121.300 0.032 0.000 2.335 117 W HA -0.227 4.426 4.660 -0.012 0.000 0.311 117 W C 2.286 178.831 176.519 0.044 0.000 1.213 117 W CA 2.145 59.515 57.345 0.041 0.000 1.274 117 W CB -0.482 28.995 29.460 0.028 0.000 1.148 117 W HN 0.332 nan 8.180 nan 0.000 0.498 118 Q N -0.087 119.943 119.800 0.383 0.000 2.124 118 Q HA -0.201 4.132 4.340 -0.013 0.000 0.202 118 Q C 1.740 177.817 176.000 0.128 0.000 0.977 118 Q CA 1.902 57.862 55.803 0.261 0.000 0.850 118 Q CB -0.301 28.557 28.738 0.200 0.000 0.901 118 Q HN 0.141 nan 8.270 nan 0.000 0.429 119 D N -0.100 120.362 120.400 0.104 0.000 2.117 119 D HA -0.070 4.562 4.640 -0.013 0.000 0.198 119 D C 0.848 177.175 176.300 0.044 0.000 0.982 119 D CA 0.475 54.516 54.000 0.070 0.000 0.828 119 D CB -0.143 40.696 40.800 0.066 0.000 0.967 119 D HN -0.015 nan 8.370 nan 0.000 0.464 123 I N 1.195 121.797 120.570 0.053 0.000 2.193 123 I HA -0.105 4.057 4.170 -0.013 0.000 0.240 123 I C 1.163 177.314 176.117 0.058 0.000 1.084 123 I CA 1.331 62.668 61.300 0.061 0.000 1.365 123 I CB -0.167 37.874 38.000 0.069 0.000 1.064 123 I HN 0.208 nan 8.210 nan 0.000 0.410 124 N N -0.097 118.628 118.700 0.042 0.000 2.354 124 N HA -0.057 4.675 4.740 -0.013 0.000 0.179 124 N C 1.493 177.007 175.510 0.007 0.000 1.021 124 N CA 0.992 54.059 53.050 0.028 0.000 0.887 124 N CB 0.085 38.568 38.487 -0.007 0.000 0.974 124 N HN 0.191 nan 8.380 nan 0.000 0.437 125 V N 0.371 120.291 119.914 0.010 0.000 2.939 125 V HA 0.094 4.206 4.120 -0.013 0.000 0.228 125 V C 1.544 177.691 176.094 0.087 0.000 1.162 125 V CA 0.421 62.729 62.300 0.013 0.000 1.222 125 V CB -0.397 31.416 31.823 -0.018 0.000 1.053 125 V HN 0.074 nan 8.190 nan 0.000 0.504 126 N N 1.558 120.318 118.700 0.100 0.000 2.084 126 N HA -0.089 4.644 4.740 -0.013 0.000 0.190 126 N C 1.742 177.375 175.510 0.204 0.000 1.030 126 N CA 1.864 55.026 53.050 0.186 0.000 0.849 126 N CB -0.550 38.023 38.487 0.142 0.000 1.012 126 N HN 0.484 nan 8.380 nan 0.000 0.423 127 A N 0.138 123.026 122.820 0.113 0.000 2.016 127 A HA -0.009 4.304 4.320 -0.013 0.000 0.217 127 A C 2.292 179.904 177.584 0.047 0.000 1.162 127 A CA 1.406 53.484 52.037 0.070 0.000 0.662 127 A CB -0.823 18.214 19.000 0.061 0.000 0.812 127 A HN 0.260 nan 8.150 nan 0.000 0.450 128 T N -0.067 114.517 114.554 0.050 0.000 2.746 128 T HA -0.023 4.319 4.350 -0.013 0.000 0.267 128 T C 0.834 175.542 174.700 0.013 0.000 1.039 128 T CA 1.125 63.203 62.100 -0.037 0.000 1.142 128 T CB -0.455 68.381 68.868 -0.054 0.000 0.866 128 T HN 0.490 nan 8.240 nan 0.000 0.444 132 T N 0.131 114.733 114.554 0.080 0.000 2.665 132 T HA -0.269 4.074 4.350 -0.013 0.000 0.268 132 T C 1.487 176.193 174.700 0.009 0.000 1.035 132 T CA 2.300 64.479 62.100 0.132 0.000 1.151 132 T CB -0.214 68.820 68.868 0.276 0.000 0.862 132 T HN 0.475 nan 8.240 nan 0.000 0.438 133 Q N 0.440 120.174 119.800 -0.109 0.000 2.112 133 Q HA -0.157 4.176 4.340 -0.013 0.000 0.206 133 Q C 2.453 178.404 176.000 -0.081 0.000 0.987 133 Q CA 1.658 57.394 55.803 -0.112 0.000 0.858 133 Q CB -0.306 28.248 28.738 -0.306 0.000 0.905 133 Q HN 0.576 nan 8.270 nan 0.000 0.420 134 A N 0.010 122.767 122.820 -0.105 0.000 2.015 134 A HA -0.074 4.238 4.320 -0.013 0.000 0.219 134 A C 1.800 179.342 177.584 -0.069 0.000 1.163 134 A CA 0.910 52.900 52.037 -0.080 0.000 0.646 134 A CB -0.250 18.700 19.000 -0.084 0.000 0.806 134 A HN 0.433 nan 8.150 nan 0.000 0.448 135 L N -0.863 120.318 121.223 -0.069 0.000 2.554 135 L HA 0.132 4.464 4.340 -0.013 0.000 0.225 135 L C 2.026 178.842 176.870 -0.091 0.000 1.104 135 L CA -0.074 54.714 54.840 -0.086 0.000 0.866 135 L CB -0.225 41.772 42.059 -0.105 0.000 1.047 135 L HN 0.314 nan 8.230 nan 0.000 0.468 136 L N 0.654 121.831 121.223 -0.077 0.000 2.043 136 L HA -0.185 4.147 4.340 -0.013 0.000 0.212 136 L C -0.196 176.621 176.870 -0.088 0.000 1.075 136 L CA 1.769 56.544 54.840 -0.109 0.000 0.752 136 L CB -1.579 40.439 42.059 -0.068 0.000 0.891 136 L HN 0.243 nan 8.230 nan 0.000 0.432 137 P HA -0.162 nan 4.420 nan 0.000 0.217 137 P C 1.902 179.177 177.300 -0.042 0.000 1.150 137 P CA 1.307 64.391 63.100 -0.026 0.000 0.832 137 P CB 0.098 31.791 31.700 -0.012 0.000 0.787 138 L N -1.605 119.583 121.223 -0.057 0.000 2.093 138 L HA -0.125 4.208 4.340 -0.013 0.000 0.208 138 L C 2.408 179.233 176.870 -0.075 0.000 1.085 138 L CA 1.122 55.927 54.840 -0.059 0.000 0.755 138 L CB -0.776 41.241 42.059 -0.070 0.000 0.904 138 L HN -0.055 nan 8.230 nan 0.000 0.435 139 L N -0.646 120.514 121.223 -0.105 0.000 2.083 139 L HA -0.232 4.100 4.340 -0.013 0.000 0.209 139 L C 2.366 179.171 176.870 -0.107 0.000 1.083 139 L CA 1.092 55.856 54.840 -0.126 0.000 0.752 139 L CB -0.296 41.657 42.059 -0.176 0.000 0.899 139 L HN 0.265 nan 8.230 nan 0.000 0.433 140 L N -0.598 120.569 121.223 -0.093 0.000 2.275 140 L HA -0.187 4.146 4.340 -0.013 0.000 0.215 140 L C 2.309 179.161 176.870 -0.030 0.000 1.119 140 L CA 1.006 55.815 54.840 -0.052 0.000 0.790 140 L CB -0.355 41.698 42.059 -0.010 0.000 0.919 140 L HN 0.195 nan 8.230 nan 0.000 0.443 141 K N -0.679 119.701 120.400 -0.033 0.000 2.366 141 K HA -0.011 4.302 4.320 -0.013 0.000 0.198 141 K C 1.142 177.727 176.600 -0.025 0.000 1.044 141 K CA 0.030 56.304 56.287 -0.021 0.000 0.973 141 K CB 0.106 32.597 32.500 -0.016 0.000 0.767 141 K HN 0.116 nan 8.250 nan 0.000 0.475 142 S N 1.297 116.973 115.700 -0.040 0.000 2.585 142 S HA -0.028 4.435 4.470 -0.013 0.000 0.273 142 S C 0.453 175.030 174.600 -0.037 0.000 1.339 142 S CA -0.632 57.541 58.200 -0.044 0.000 1.028 142 S CB 0.790 63.950 63.200 -0.067 0.000 0.906 142 S HN 0.147 nan 8.310 nan 0.000 0.528 143 D N 2.486 122.866 120.400 -0.034 0.000 2.158 143 D HA 0.034 4.667 4.640 -0.013 0.000 0.197 143 D C 0.616 176.894 176.300 -0.037 0.000 0.995 143 D CA 1.556 55.538 54.000 -0.030 0.000 0.846 143 D CB -0.158 40.624 40.800 -0.030 0.000 0.941 143 D HN 0.628 nan 8.370 nan 0.000 0.456 144 A N 0.088 122.876 122.820 -0.053 0.000 3.068 144 A HA 0.562 4.875 4.320 -0.013 0.000 0.269 144 A C 0.375 177.906 177.584 -0.088 0.000 1.259 144 A CA -0.324 51.674 52.037 -0.064 0.000 0.938 144 A CB 0.041 19.000 19.000 -0.068 0.000 1.433 144 A HN 0.197 nan 8.150 nan 0.000 0.664 145 G N 0.398 109.144 108.800 -0.090 0.000 2.491 145 G HA2 0.448 4.401 3.960 -0.013 0.000 0.238 145 G HA3 0.448 4.401 3.960 -0.013 0.000 0.238 145 G C 0.161 174.982 174.900 -0.131 0.000 1.277 145 G CA 0.608 45.638 45.100 -0.117 0.000 0.851 145 G HN 1.071 nan 8.290 nan 0.000 0.573 146 S N 0.480 116.087 115.700 -0.154 0.000 2.605 146 S HA 0.479 4.941 4.470 -0.013 0.000 0.308 146 S C -0.986 173.512 174.600 -0.171 0.000 1.113 146 S CA -0.723 57.382 58.200 -0.159 0.000 1.049 146 S CB 1.019 64.104 63.200 -0.191 0.000 1.001 146 S HN 0.656 nan 8.310 nan 0.000 0.480 147 L N 6.658 127.792 121.223 -0.148 0.000 2.305 147 L HA 0.786 5.118 4.340 -0.013 0.000 0.284 147 L C -1.410 175.352 176.870 -0.180 0.000 1.013 147 L CA -0.342 54.375 54.840 -0.205 0.000 0.819 147 L CB 1.518 43.480 42.059 -0.160 0.000 1.227 147 L HN 0.453 nan 8.230 nan 0.000 0.417 148 V N 5.889 125.647 119.914 -0.260 0.000 2.531 148 V HA 0.498 4.610 4.120 -0.013 0.000 0.301 148 V C -0.427 175.556 176.094 -0.184 0.000 1.034 148 V CA -0.428 61.798 62.300 -0.122 0.000 0.865 148 V CB 1.386 33.175 31.823 -0.057 0.000 0.995 148 V HN 0.563 nan 8.190 nan 0.000 0.424 149 F N 1.256 121.274 119.950 0.113 0.000 2.440 149 F HA 0.596 5.116 4.527 -0.012 0.000 0.328 149 F C 0.905 176.753 175.800 0.080 0.000 1.070 149 F CA -0.547 57.529 58.000 0.126 0.000 1.011 149 F CB 1.725 40.763 39.000 0.064 0.000 1.226 149 F HN 0.300 nan 8.300 nan 0.000 0.491 150 T N 1.046 115.778 114.554 0.297 0.000 2.749 150 T HA 0.385 4.727 4.350 -0.013 0.000 0.287 150 T C -0.117 174.652 174.700 0.116 0.000 0.970 150 T CA -0.419 61.795 62.100 0.190 0.000 0.980 150 T CB 1.411 70.402 68.868 0.206 0.000 0.924 150 T HN 0.589 nan 8.240 nan 0.000 0.456 151 S N 2.274 118.010 115.700 0.059 0.000 2.694 151 S HA 0.889 5.351 4.470 -0.013 0.000 0.286 151 S C -0.347 174.233 174.600 -0.032 0.000 1.080 151 S CA -0.538 57.639 58.200 -0.037 0.000 0.953 151 S CB 1.418 64.575 63.200 -0.072 0.000 1.313 151 S HN 0.710 nan 8.310 nan 0.000 0.555 152 S N -0.972 114.673 115.700 -0.090 0.000 2.587 152 S HA 0.364 4.826 4.470 -0.013 0.000 0.269 152 S C 0.737 175.271 174.600 -0.110 0.000 1.154 152 S CA 0.252 58.419 58.200 -0.055 0.000 0.824 152 S CB 0.732 63.915 63.200 -0.029 0.000 1.118 152 S HN 0.957 nan 8.310 nan 0.000 0.462 153 S N 1.156 116.793 115.700 -0.104 0.000 2.399 153 S HA -0.114 4.348 4.470 -0.013 0.000 0.231 153 S C 1.830 176.354 174.600 -0.127 0.000 1.022 153 S CA 1.632 59.763 58.200 -0.115 0.000 0.983 153 S CB -1.225 61.915 63.200 -0.100 0.000 0.803 153 S HN 1.507 nan 8.310 nan 0.000 0.480 154 V N -0.696 119.128 119.914 -0.150 0.000 3.573 154 V HA 0.432 4.544 4.120 -0.013 0.000 0.270 154 V C 1.867 177.979 176.094 0.029 0.000 1.221 154 V CA 0.794 63.061 62.300 -0.056 0.000 1.163 154 V CB -1.125 30.628 31.823 -0.117 0.000 0.847 154 V HN 0.469 nan 8.190 nan 0.000 0.468 155 G N 0.318 109.008 108.800 -0.183 0.000 2.880 155 G HA2 0.068 4.020 3.960 -0.013 0.000 0.209 155 G HA3 0.068 4.020 3.960 -0.013 0.000 0.209 155 G C 1.540 175.805 174.900 -1.059 0.000 1.157 155 G CA 0.136 44.970 45.100 -0.443 0.000 0.779 155 G HN 0.513 nan 8.290 nan 0.000 0.539 156 R N -1.291 118.823 120.500 -0.642 0.000 2.310 156 R HA 0.309 4.642 4.340 -0.013 0.000 0.199 156 R C 0.713 176.882 176.300 -0.219 0.000 0.891 156 R CA 0.110 55.873 56.100 -0.562 0.000 1.060 156 R CB 0.431 30.565 30.300 -0.276 0.000 1.188 156 R HN 0.347 nan 8.270 nan 0.000 0.607 157 Q N 0.007 119.825 119.800 0.029 0.000 2.309 157 Q HA 0.452 4.784 4.340 -0.013 0.000 0.254 157 Q C -0.940 175.228 176.000 0.279 0.000 0.938 157 Q CA -0.645 55.293 55.803 0.224 0.000 0.789 157 Q CB 1.723 30.516 28.738 0.092 0.000 1.313 157 Q HN 0.259 nan 8.270 nan 0.000 0.438 158 G N 3.323 112.333 108.800 0.349 0.000 2.441 158 G HA2 0.400 4.353 3.960 -0.013 0.000 0.243 158 G HA3 0.400 4.353 3.960 -0.013 0.000 0.243 158 G C -0.609 174.392 174.900 0.169 0.000 1.281 158 G CA -0.237 44.997 45.100 0.224 0.000 0.854 158 G HN 0.598 nan 8.290 nan 0.000 0.560 159 R N 0.564 121.189 120.500 0.208 0.000 2.771 159 R HA 0.565 4.898 4.340 -0.013 0.000 0.274 159 R C -0.032 176.450 176.300 0.303 0.000 0.987 159 R CA -0.848 55.391 56.100 0.231 0.000 0.908 159 R CB 2.048 32.492 30.300 0.240 0.000 1.213 159 R HN 0.722 nan 8.270 nan 0.000 0.468 160 A N 1.416 124.369 122.820 0.222 0.000 2.587 160 A HA -0.001 4.311 4.320 -0.013 0.000 0.233 160 A C 0.250 177.930 177.584 0.159 0.000 1.049 160 A CA 0.925 53.059 52.037 0.161 0.000 0.754 160 A CB -0.409 18.651 19.000 0.102 0.000 0.977 160 A HN 1.062 nan 8.150 nan 0.000 0.509 161 N N -0.430 118.300 118.700 0.050 0.000 2.965 161 N HA -0.225 4.507 4.740 -0.013 0.000 0.232 161 N C -0.129 175.220 175.510 -0.269 0.000 0.913 161 N CA 1.711 54.682 53.050 -0.131 0.000 0.981 161 N CB -1.229 37.104 38.487 -0.257 0.000 1.077 161 N HN 0.791 nan 8.380 nan 0.000 0.589 162 W N 1.495 122.833 121.300 0.062 0.000 3.220 162 W HA 0.402 5.054 4.660 -0.013 0.000 0.328 162 W C 1.955 178.533 176.519 0.099 0.000 1.205 162 W CA 0.357 57.753 57.345 0.084 0.000 1.773 162 W CB -0.046 29.491 29.460 0.129 0.000 1.086 162 W HN 0.295 nan 8.180 nan 0.000 0.622 163 G N 2.159 111.109 108.800 0.249 0.000 2.738 163 G HA2 -0.498 3.455 3.960 -0.013 0.000 0.391 163 G HA3 -0.498 3.455 3.960 -0.013 0.000 0.391 163 G C 1.517 176.426 174.900 0.014 0.000 1.049 163 G CA 2.319 47.572 45.100 0.256 0.000 0.855 163 G HN 0.409 nan 8.290 nan 0.000 0.757 164 A N -1.863 120.812 122.820 -0.241 0.000 1.930 164 A HA 0.137 4.450 4.320 -0.013 0.000 0.217 164 A C 2.229 179.601 177.584 -0.354 0.000 1.175 164 A CA 2.219 53.708 52.037 -0.912 0.000 0.627 164 A CB -0.516 17.976 19.000 -0.846 0.000 0.815 164 A HN 0.913 nan 8.150 nan 0.000 0.443 165 Y N 0.712 120.938 120.300 -0.123 0.000 2.145 165 Y HA -0.146 4.396 4.550 -0.013 0.000 0.286 165 Y C 2.718 178.645 175.900 0.045 0.000 1.145 165 Y CA 1.154 59.268 58.100 0.023 0.000 1.148 165 Y CB -0.650 37.959 38.460 0.249 0.000 0.981 165 Y HN 0.322 nan 8.280 nan 0.000 0.507 166 A N 0.323 123.254 122.820 0.185 0.000 1.865 166 A HA -0.183 4.130 4.320 -0.013 0.000 0.217 166 A C 2.482 180.116 177.584 0.083 0.000 1.191 166 A CA 2.361 54.485 52.037 0.144 0.000 0.623 166 A CB -1.637 17.508 19.000 0.242 0.000 0.826 166 A HN 0.581 nan 8.150 nan 0.000 0.444 167 A N 0.186 122.980 122.820 -0.042 0.000 1.917 167 A HA -0.179 4.133 4.320 -0.013 0.000 0.219 167 A C 2.541 180.087 177.584 -0.064 0.000 1.182 167 A CA 2.806 54.803 52.037 -0.067 0.000 0.633 167 A CB -1.056 17.863 19.000 -0.134 0.000 0.819 167 A HN 1.143 nan 8.150 nan 0.000 0.448 168 S N -1.100 114.494 115.700 -0.176 0.000 2.406 168 S HA -0.076 4.386 4.470 -0.013 0.000 0.228 168 S C 1.773 176.271 174.600 -0.171 0.000 1.020 168 S CA 1.241 59.336 58.200 -0.176 0.000 0.965 168 S CB -0.120 62.953 63.200 -0.212 0.000 0.798 168 S HN 0.404 nan 8.310 nan 0.000 0.488 169 K N 0.599 120.864 120.400 -0.224 0.000 2.243 169 K HA 0.279 4.591 4.320 -0.013 0.000 0.201 169 K C 1.526 178.042 176.600 -0.140 0.000 1.051 169 K CA 0.440 56.582 56.287 -0.242 0.000 0.970 169 K CB -0.809 31.459 32.500 -0.387 0.000 0.755 169 K HN 0.477 nan 8.250 nan 0.000 0.465 170 F N 1.640 121.490 119.950 -0.166 0.000 2.095 170 F HA -0.241 4.278 4.527 -0.012 0.000 0.298 170 F C 2.356 178.079 175.800 -0.129 0.000 1.104 170 F CA 1.529 59.457 58.000 -0.120 0.000 1.232 170 F CB -0.352 38.600 39.000 -0.080 0.000 0.987 170 F HN 0.022 nan 8.300 nan 0.000 0.475 171 A N -0.799 122.056 122.820 0.058 0.000 1.972 171 A HA -0.184 4.129 4.320 -0.013 0.000 0.219 171 A C 2.158 179.663 177.584 -0.132 0.000 1.169 171 A CA 2.228 54.245 52.037 -0.034 0.000 0.635 171 A CB -1.244 17.728 19.000 -0.047 0.000 0.810 171 A HN 0.368 nan 8.150 nan 0.000 0.446 172 T N -0.026 114.427 114.554 -0.169 0.000 2.777 172 T HA -0.108 4.235 4.350 -0.013 0.000 0.266 172 T C 1.796 176.304 174.700 -0.320 0.000 1.040 172 T CA 1.392 63.326 62.100 -0.277 0.000 1.141 172 T CB -0.219 68.528 68.868 -0.201 0.000 0.868 172 T HN 0.519 nan 8.240 nan 0.000 0.444 173 E N 1.006 121.064 120.200 -0.236 0.000 2.077 173 E HA -0.019 4.323 4.350 -0.013 0.000 0.193 173 E C 1.593 178.078 176.600 -0.192 0.000 0.989 173 E CA 0.572 56.839 56.400 -0.221 0.000 0.800 173 E CB -0.635 28.913 29.700 -0.253 0.000 0.746 173 E HN 0.505 nan 8.360 nan 0.000 0.452 178 V N 2.017 121.916 119.914 -0.026 0.000 2.295 178 V HA -0.254 3.858 4.120 -0.013 0.000 0.246 178 V C 2.178 178.301 176.094 0.049 0.000 1.049 178 V CA 2.130 64.427 62.300 -0.005 0.000 1.024 178 V CB -0.496 31.314 31.823 -0.022 0.000 0.648 178 V HN 0.260 nan 8.190 nan 0.000 0.447 179 L N -0.039 121.243 121.223 0.099 0.000 2.046 179 L HA -0.168 4.164 4.340 -0.013 0.000 0.208 179 L C 2.696 179.721 176.870 0.258 0.000 1.077 179 L CA 1.593 56.578 54.840 0.242 0.000 0.747 179 L CB -0.745 41.495 42.059 0.302 0.000 0.896 179 L HN 0.363 nan 8.230 nan 0.000 0.432 180 A N -0.405 122.513 122.820 0.162 0.000 1.933 180 A HA -0.278 4.035 4.320 -0.013 0.000 0.218 180 A C 1.995 179.637 177.584 0.098 0.000 1.175 180 A CA 2.067 54.186 52.037 0.137 0.000 0.628 180 A CB -0.580 18.473 19.000 0.088 0.000 0.814 180 A HN 0.409 nan 8.150 nan 0.000 0.444 181 D N -0.353 120.079 120.400 0.053 0.000 2.117 181 D HA -0.133 4.500 4.640 -0.013 0.000 0.197 181 D C 1.915 178.202 176.300 -0.020 0.000 0.987 181 D CA 1.528 55.535 54.000 0.012 0.000 0.829 181 D CB -0.206 40.591 40.800 -0.006 0.000 0.961 181 D HN 0.617 nan 8.370 nan 0.000 0.460 182 E N -1.489 118.682 120.200 -0.050 0.000 2.208 182 E HA -0.140 4.202 4.350 -0.013 0.000 0.193 182 E C 0.701 177.066 176.600 -0.392 0.000 0.988 182 E CA 0.569 56.824 56.400 -0.241 0.000 0.828 182 E CB 0.053 29.542 29.700 -0.351 0.000 0.763 182 E HN 0.448 nan 8.360 nan 0.000 0.478 183 Y N 0.804 121.120 120.300 0.027 0.000 2.681 183 Y HA 0.187 4.730 4.550 -0.012 0.000 0.267 183 Y C 0.175 176.084 175.900 0.014 0.000 1.166 183 Y CA -0.398 57.716 58.100 0.023 0.000 1.209 183 Y CB 0.308 38.788 38.460 0.032 0.000 1.161 183 Y HN -0.151 nan 8.280 nan 0.000 0.534 184 Q N 1.767 121.621 119.800 0.090 0.000 2.269 184 Q HA -0.102 4.230 4.340 -0.013 0.000 0.300 184 Q C 0.334 176.366 176.000 0.054 0.000 1.070 184 Q CA 0.890 56.729 55.803 0.060 0.000 0.957 184 Q CB 0.354 29.107 28.738 0.025 0.000 1.131 184 Q HN 0.485 nan 8.270 nan 0.000 0.377 185 Q N 0.457 120.285 119.800 0.046 0.000 2.374 185 Q HA -0.304 4.028 4.340 -0.013 0.000 0.218 185 Q C 0.404 176.432 176.000 0.047 0.000 0.691 185 Q CA 1.753 57.577 55.803 0.034 0.000 1.340 185 Q CB -0.942 27.810 28.738 0.024 0.000 1.498 185 Q HN 0.710 nan 8.270 nan 0.000 0.739 186 R N -0.653 119.896 120.500 0.082 0.000 2.306 186 R HA 0.437 4.770 4.340 -0.013 0.000 0.183 186 R C 0.647 176.983 176.300 0.060 0.000 0.937 186 R CA 0.314 56.473 56.100 0.098 0.000 1.118 186 R CB 0.738 31.164 30.300 0.209 0.000 1.224 186 R HN 0.045 nan 8.270 nan 0.000 0.597 187 L N 1.858 123.129 121.223 0.080 0.000 2.323 187 L HA 0.539 4.872 4.340 -0.013 0.000 0.265 187 L C -0.641 176.238 176.870 0.015 0.000 1.012 187 L CA -1.230 53.608 54.840 -0.003 0.000 0.820 187 L CB 1.940 43.943 42.059 -0.093 0.000 1.334 187 L HN 0.101 nan 8.230 nan 0.000 0.427 188 R N 1.207 121.689 120.500 -0.029 0.000 2.368 188 R HA 0.700 5.032 4.340 -0.013 0.000 0.302 188 R C -1.345 174.957 176.300 0.004 0.000 1.002 188 R CA -0.688 55.402 56.100 -0.016 0.000 0.929 188 R CB 1.513 31.769 30.300 -0.073 0.000 1.073 188 R HN 0.289 nan 8.270 nan 0.000 0.464 189 V N 3.155 123.108 119.914 0.065 0.000 2.525 189 V HA 0.442 4.554 4.120 -0.013 0.000 0.299 189 V C -0.602 175.588 176.094 0.160 0.000 1.034 189 V CA -0.877 61.500 62.300 0.127 0.000 0.863 189 V CB 1.641 33.582 31.823 0.197 0.000 0.999 189 V HN 0.843 nan 8.190 nan 0.000 0.423 190 N N 1.666 120.482 118.700 0.195 0.000 2.825 190 N HA 0.574 5.307 4.740 -0.013 0.000 0.253 190 N C -1.571 174.086 175.510 0.244 0.000 1.426 190 N CA -0.381 52.793 53.050 0.207 0.000 0.851 190 N CB 2.315 40.964 38.487 0.270 0.000 1.470 190 N HN 0.552 nan 8.380 nan 0.000 0.517 191 C N 0.890 120.302 119.300 0.188 0.000 2.435 191 C HA 0.642 5.094 4.460 -0.013 0.000 0.333 191 C C 0.256 175.333 174.990 0.146 0.000 1.202 191 C CA -0.523 58.594 59.018 0.165 0.000 1.830 191 C CB 0.522 28.303 27.740 0.068 0.000 2.326 191 C HN 0.511 nan 8.230 nan 0.000 0.507 192 I N 3.042 123.660 120.570 0.080 0.000 2.378 192 I HA 0.243 4.406 4.170 -0.013 0.000 0.291 192 I C -0.375 175.761 176.117 0.032 0.000 0.992 192 I CA -0.066 61.241 61.300 0.012 0.000 1.154 192 I CB 1.225 39.082 38.000 -0.238 0.000 1.315 192 I HN 0.629 nan 8.210 nan 0.000 0.448 193 N N 9.322 128.043 118.700 0.034 0.000 2.500 193 N HA 0.276 5.008 4.740 -0.013 0.000 0.236 193 N C -1.771 173.779 175.510 0.065 0.000 1.022 193 N CA -2.309 50.762 53.050 0.034 0.000 0.935 193 N CB 1.140 39.623 38.487 -0.008 0.000 1.147 193 N HN 0.254 nan 8.380 nan 0.000 0.512 194 P HA 0.085 nan 4.420 nan 0.000 0.223 194 P C 0.555 177.910 177.300 0.092 0.000 1.151 194 P CA 0.742 63.941 63.100 0.166 0.000 0.787 194 P CB -0.109 31.725 31.700 0.222 0.000 0.788 195 G N -0.442 108.390 108.800 0.054 0.000 2.855 195 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.352 195 G HA3 -0.026 3.926 3.960 -0.013 0.000 0.352 195 G C 0.145 175.053 174.900 0.013 0.000 1.415 195 G CA -0.659 44.450 45.100 0.015 0.000 0.871 195 G HN 0.440 nan 8.290 nan 0.000 0.543 196 G N 0.006 108.790 108.800 -0.026 0.000 2.334 196 G HA2 0.670 4.622 3.960 -0.013 0.000 0.261 196 G HA3 0.670 4.622 3.960 -0.013 0.000 0.261 196 G C 0.574 175.459 174.900 -0.024 0.000 1.257 196 G CA 1.563 46.639 45.100 -0.039 0.000 0.935 196 G HN 2.016 nan 8.290 nan 0.000 0.480 197 T N -0.112 114.444 114.554 0.002 0.000 2.901 197 T HA 0.467 4.809 4.350 -0.013 0.000 0.293 197 T C 0.115 174.817 174.700 0.003 0.000 1.084 197 T CA -1.026 61.074 62.100 -0.001 0.000 1.008 197 T CB 1.637 70.509 68.868 0.007 0.000 1.170 197 T HN 0.473 nan 8.240 nan 0.000 0.509 198 R N 2.224 122.720 120.500 -0.006 0.000 2.605 198 R HA 0.355 4.687 4.340 -0.013 0.000 0.271 198 R C -0.029 176.273 176.300 0.003 0.000 1.418 198 R CA 0.236 56.334 56.100 -0.002 0.000 1.102 198 R CB -0.959 29.334 30.300 -0.011 0.000 1.131 198 R HN 0.896 nan 8.270 nan 0.000 0.554 199 T N -0.789 113.777 114.554 0.020 0.000 2.865 199 T HA 0.675 5.018 4.350 -0.013 0.000 0.294 199 T C 0.075 174.795 174.700 0.034 0.000 1.119 199 T CA -0.784 61.329 62.100 0.021 0.000 1.007 199 T CB 1.627 70.510 68.868 0.026 0.000 1.225 199 T HN 0.368 nan 8.240 nan 0.000 0.515 203 A N 0.777 123.683 122.820 0.144 0.000 1.969 203 A HA -0.062 4.250 4.320 -0.013 0.000 0.218 203 A C 1.886 179.527 177.584 0.095 0.000 1.169 203 A CA 1.995 54.107 52.037 0.125 0.000 0.635 203 A CB -0.715 18.327 19.000 0.071 0.000 0.810 203 A HN 0.577 nan 8.150 nan 0.000 0.445 204 S N -0.013 115.720 115.700 0.055 0.000 2.402 204 S HA 0.094 4.556 4.470 -0.013 0.000 0.229 204 S C 1.962 176.525 174.600 -0.062 0.000 1.021 204 S CA 1.159 59.357 58.200 -0.003 0.000 0.974 204 S CB -0.467 62.721 63.200 -0.021 0.000 0.800 204 S HN 0.817 nan 8.310 nan 0.000 0.484 205 A N 0.317 123.096 122.820 -0.068 0.000 2.021 205 A HA 0.432 4.744 4.320 -0.013 0.000 0.216 205 A C 0.542 177.828 177.584 -0.495 0.000 1.163 205 A CA 0.217 52.052 52.037 -0.337 0.000 0.676 205 A CB -0.313 18.477 19.000 -0.349 0.000 0.818 205 A HN 0.543 nan 8.150 nan 0.000 0.453 206 F N -0.557 119.412 119.950 0.032 0.000 2.531 206 F HA 0.337 4.857 4.527 -0.012 0.000 0.333 206 F C -1.936 173.876 175.800 0.019 0.000 1.292 206 F CA -1.944 56.079 58.000 0.038 0.000 1.184 206 F CB 1.402 40.444 39.000 0.069 0.000 1.426 206 F HN 0.032 nan 8.300 nan 0.000 0.559 207 P HA -0.135 nan 4.420 nan 0.000 0.220 207 P C 1.651 178.999 177.300 0.081 0.000 1.148 207 P CA 1.446 64.590 63.100 0.073 0.000 0.803 207 P CB -0.131 31.584 31.700 0.024 0.000 0.782 208 T N -3.771 110.841 114.554 0.098 0.000 3.055 208 T HA -0.039 4.303 4.350 -0.013 0.000 0.265 208 T C 0.787 175.534 174.700 0.079 0.000 1.111 208 T CA -0.082 62.065 62.100 0.078 0.000 1.118 208 T CB -0.656 68.257 68.868 0.075 0.000 0.909 208 T HN 0.179 nan 8.240 nan 0.000 0.501 209 E N 2.075 122.340 120.200 0.108 0.000 2.344 209 E HA 0.052 4.394 4.350 -0.013 0.000 0.270 209 E C -0.731 175.891 176.600 0.036 0.000 1.021 209 E CA -0.598 55.839 56.400 0.061 0.000 0.887 209 E CB 0.385 30.113 29.700 0.046 0.000 0.997 209 E HN 0.153 nan 8.360 nan 0.000 0.429 210 D N 5.541 125.949 120.400 0.014 0.000 2.346 210 D HA 0.069 4.702 4.640 -0.013 0.000 0.260 210 D C -1.863 174.435 176.300 -0.003 0.000 1.252 210 D CA -2.258 51.746 54.000 0.007 0.000 0.895 210 D CB 1.381 42.182 40.800 0.002 0.000 1.097 210 D HN 0.288 nan 8.370 nan 0.000 0.489 211 P HA -0.063 nan 4.420 nan 0.000 0.230 211 P C 0.977 178.271 177.300 -0.010 0.000 1.158 211 P CA 0.582 63.680 63.100 -0.003 0.000 0.769 211 P CB 0.305 32.009 31.700 0.007 0.000 0.807 212 Q N -0.350 119.445 119.800 -0.009 0.000 2.435 212 Q HA -0.010 4.322 4.340 -0.013 0.000 0.207 212 Q C 1.445 177.436 176.000 -0.015 0.000 0.956 212 Q CA 0.897 56.694 55.803 -0.011 0.000 0.917 212 Q CB -0.183 28.550 28.738 -0.007 0.000 0.997 212 Q HN 0.416 nan 8.270 nan 0.000 0.497 213 K N 0.133 120.521 120.400 -0.019 0.000 2.487 213 K HA 0.127 4.439 4.320 -0.013 0.000 0.192 213 K C 0.448 177.028 176.600 -0.034 0.000 1.027 213 K CA 0.118 56.390 56.287 -0.025 0.000 1.054 213 K CB 0.303 32.785 32.500 -0.030 0.000 0.824 213 K HN 0.107 nan 8.250 nan 0.000 0.510 214 L N 1.455 122.657 121.223 -0.034 0.000 2.360 214 L HA 0.234 4.566 4.340 -0.013 0.000 0.271 214 L C 0.391 177.245 176.870 -0.027 0.000 1.057 214 L CA -1.025 53.792 54.840 -0.038 0.000 0.803 214 L CB 0.929 42.964 42.059 -0.040 0.000 1.207 214 L HN -0.093 nan 8.230 nan 0.000 0.445 215 K N 0.990 121.375 120.400 -0.026 0.000 2.319 215 K HA 0.169 4.482 4.320 -0.013 0.000 0.265 215 K C 0.151 176.739 176.600 -0.020 0.000 1.000 215 K CA -0.166 56.109 56.287 -0.020 0.000 0.943 215 K CB 0.713 33.203 32.500 -0.016 0.000 0.950 215 K HN 0.739 nan 8.250 nan 0.000 0.485 216 T N -1.248 113.292 114.554 -0.023 0.000 2.847 216 T HA 0.173 4.515 4.350 -0.013 0.000 0.279 216 T C -1.821 172.855 174.700 -0.040 0.000 0.984 216 T CA -1.754 60.328 62.100 -0.030 0.000 0.988 216 T CB 0.979 69.828 68.868 -0.033 0.000 1.040 216 T HN 0.157 nan 8.240 nan 0.000 0.528 217 P HA -0.063 nan 4.420 nan 0.000 0.216 217 P C 1.696 178.931 177.300 -0.109 0.000 1.150 217 P CA 1.607 64.647 63.100 -0.100 0.000 0.843 217 P CB -0.352 31.277 31.700 -0.118 0.000 0.787 218 A N -0.048 122.724 122.820 -0.080 0.000 1.908 218 A HA -0.237 4.075 4.320 -0.013 0.000 0.218 218 A C 1.960 179.524 177.584 -0.034 0.000 1.181 218 A CA 2.079 54.080 52.037 -0.060 0.000 0.627 218 A CB -1.403 17.572 19.000 -0.042 0.000 0.818 218 A HN 0.120 nan 8.150 nan 0.000 0.445 219 D N -0.002 120.382 120.400 -0.026 0.000 2.218 219 D HA -0.031 4.602 4.640 -0.013 0.000 0.204 219 D C 1.279 177.582 176.300 0.006 0.000 0.976 219 D CA 1.250 55.245 54.000 -0.009 0.000 0.853 219 D CB -0.342 40.451 40.800 -0.011 0.000 0.939 219 D HN 0.750 nan 8.370 nan 0.000 0.481 223 L N -0.640 120.697 121.223 0.190 0.000 2.083 223 L HA -0.022 4.311 4.340 -0.013 0.000 0.209 223 L C 2.126 179.075 176.870 0.132 0.000 1.083 223 L CA 1.904 56.808 54.840 0.107 0.000 0.752 223 L CB -0.733 41.328 42.059 0.002 0.000 0.899 223 L HN 0.137 nan 8.230 nan 0.000 0.433 224 Y N -0.734 119.642 120.300 0.127 0.000 2.224 224 Y HA -0.210 4.333 4.550 -0.010 0.000 0.289 224 Y C 2.331 178.401 175.900 0.283 0.000 1.146 224 Y CA 1.698 59.904 58.100 0.175 0.000 1.182 224 Y CB -0.268 38.242 38.460 0.083 0.000 0.983 224 Y HN 0.152 nan 8.280 nan 0.000 0.524 225 L N -2.126 119.336 121.223 0.399 0.000 2.056 225 L HA -0.226 4.107 4.340 -0.013 0.000 0.207 225 L C 2.242 179.204 176.870 0.153 0.000 1.078 225 L CA 1.315 56.331 54.840 0.293 0.000 0.749 225 L CB -0.670 41.481 42.059 0.153 0.000 0.901 225 L HN 0.407 nan 8.230 nan 0.000 0.433 226 W N 1.012 122.227 121.300 -0.142 0.000 2.338 226 W HA -0.139 4.513 4.660 -0.015 0.000 0.304 226 W C 1.234 177.510 176.519 -0.404 0.000 1.212 226 W CA 0.984 57.947 57.345 -0.636 0.000 1.264 226 W CB -0.199 28.739 29.460 -0.870 0.000 1.142 226 W HN -0.125 nan 8.180 nan 0.000 0.512 230 D N -0.130 120.203 120.400 -0.111 0.000 2.348 230 D HA -0.002 4.630 4.640 -0.013 0.000 0.216 230 D C 1.366 177.581 176.300 -0.140 0.000 0.970 230 D CA 0.575 54.507 54.000 -0.113 0.000 0.889 230 D CB 0.298 41.071 40.800 -0.045 0.000 0.912 230 D HN 0.367 nan 8.370 nan 0.000 0.524 231 D N -0.318 119.990 120.400 -0.152 0.000 2.348 231 D HA -0.053 4.579 4.640 -0.013 0.000 0.216 231 D C 1.351 177.438 176.300 -0.355 0.000 0.970 231 D CA 0.492 54.429 54.000 -0.104 0.000 0.889 231 D CB 0.108 40.990 40.800 0.137 0.000 0.912 231 D HN 0.192 nan 8.370 nan 0.000 0.524 232 S N -0.716 114.534 115.700 -0.750 0.000 2.575 232 S HA 0.189 4.651 4.470 -0.013 0.000 0.237 232 S C 1.461 175.763 174.600 -0.495 0.000 0.975 232 S CA -0.549 57.046 58.200 -1.008 0.000 0.960 232 S CB 0.570 62.682 63.200 -1.813 0.000 0.822 232 S HN 0.002 nan 8.310 nan 0.000 0.472 233 R N 1.605 121.931 120.500 -0.291 0.000 2.159 233 R HA 0.100 4.432 4.340 -0.013 0.000 0.237 233 R C 1.739 177.970 176.300 -0.114 0.000 1.131 233 R CA 1.078 57.071 56.100 -0.179 0.000 0.982 233 R CB -0.044 30.186 30.300 -0.115 0.000 0.868 233 R HN 0.435 nan 8.270 nan 0.000 0.453 234 R N -0.054 120.396 120.500 -0.083 0.000 2.317 234 R HA 0.089 4.422 4.340 -0.013 0.000 0.208 234 R C -0.247 176.053 176.300 -0.000 0.000 0.914 234 R CA 0.264 56.349 56.100 -0.025 0.000 1.060 234 R CB 0.410 30.713 30.300 0.005 0.000 1.015 234 R HN -0.136 nan 8.270 nan 0.000 0.498 235 K N 1.334 121.716 120.400 -0.030 0.000 2.293 235 K HA 0.263 4.575 4.320 -0.013 0.000 0.267 235 K C -0.448 176.188 176.600 0.060 0.000 1.010 235 K CA -0.054 56.269 56.287 0.060 0.000 0.875 235 K CB 2.131 34.688 32.500 0.095 0.000 1.106 235 K HN -0.161 nan 8.250 nan 0.000 0.450 236 T N 0.266 114.873 114.554 0.087 0.000 2.868 236 T HA 0.649 4.992 4.350 -0.013 0.000 0.306 236 T C -0.540 174.202 174.700 0.069 0.000 1.224 236 T CA 0.536 62.683 62.100 0.079 0.000 1.012 236 T CB 1.322 70.223 68.868 0.055 0.000 1.221 236 T HN 0.862 nan 8.240 nan 0.000 0.499 240 F N 2.787 122.730 119.950 -0.013 0.000 2.508 240 F HA 0.566 5.086 4.527 -0.012 0.000 0.325 240 F C 0.349 176.122 175.800 -0.045 0.000 1.090 240 F CA -0.812 57.175 58.000 -0.021 0.000 0.945 240 F CB 1.596 40.605 39.000 0.015 0.000 1.156 240 F HN 0.391 nan 8.300 nan 0.000 0.463 241 D N 1.689 122.161 120.400 0.121 0.000 2.232 241 D HA 0.365 4.997 4.640 -0.013 0.000 0.242 241 D C 0.646 176.974 176.300 0.046 0.000 1.093 241 D CA -0.091 53.940 54.000 0.052 0.000 0.845 241 D CB 2.005 42.810 40.800 0.008 0.000 1.124 241 D HN 0.631 nan 8.370 nan 0.000 0.467 242 A N 2.874 125.720 122.820 0.044 0.000 2.066 242 A HA -0.106 4.207 4.320 -0.013 0.000 0.218 242 A C 0.863 178.449 177.584 0.003 0.000 1.157 242 A CA 0.986 53.047 52.037 0.040 0.000 0.670 242 A CB 0.057 19.124 19.000 0.111 0.000 0.804 242 A HN 0.550 nan 8.150 nan 0.000 0.453 243 Q N -0.883 118.915 119.800 -0.003 0.000 3.075 243 Q HA 0.181 4.513 4.340 -0.013 0.000 0.318 243 Q C -2.131 173.853 176.000 -0.027 0.000 0.907 243 Q CA -1.638 54.152 55.803 -0.022 0.000 0.882 243 Q CB 1.051 29.780 28.738 -0.015 0.000 1.386 243 Q HN 0.272 nan 8.270 nan 0.000 0.408 244 P HA -0.132 nan 4.420 nan 0.000 0.221 244 P C 0.992 178.280 177.300 -0.020 0.000 1.145 244 P CA 1.070 64.156 63.100 -0.024 0.000 0.795 244 P CB 0.245 31.930 31.700 -0.025 0.000 0.775 245 G N -1.082 107.704 108.800 -0.023 0.000 3.605 245 G HA2 0.076 4.028 3.960 -0.013 0.000 0.277 245 G HA3 0.076 4.028 3.960 -0.013 0.000 0.277 245 G C 0.208 175.097 174.900 -0.018 0.000 1.093 245 G CA -0.291 44.800 45.100 -0.015 0.000 0.821 245 G HN 0.187 nan 8.290 nan 0.000 0.532 246 R N 0.844 121.330 120.500 -0.023 0.000 2.460 246 R HA 0.442 4.775 4.340 -0.013 0.000 0.303 246 R C -0.111 176.172 176.300 -0.027 0.000 0.968 246 R CA -0.772 55.311 56.100 -0.029 0.000 0.889 246 R CB 0.899 31.177 30.300 -0.037 0.000 1.123 246 R HN 0.028 nan 8.270 nan 0.000 0.455 247 K N 5.461 125.845 120.400 -0.026 0.000 2.339 247 K HA 0.212 4.525 4.320 -0.013 0.000 0.286 247 K C -2.150 174.434 176.600 -0.027 0.000 1.050 247 K CA -1.450 54.826 56.287 -0.018 0.000 0.956 247 K CB 0.727 33.221 32.500 -0.009 0.000 0.990 247 K HN 0.370 nan 8.250 nan 0.000 0.475 248 P HA 0.127 nan 4.420 nan 0.000 0.267 248 P C -0.063 177.241 177.300 0.006 0.000 1.200 248 P CA 0.278 63.363 63.100 -0.024 0.000 0.772 248 P CB 0.813 32.501 31.700 -0.020 0.000 0.855 249 G N 1.330 110.134 108.800 0.007 0.000 2.548 249 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.208 249 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.208 249 G C -0.535 174.252 174.900 -0.188 0.000 1.308 249 G CA -0.580 44.596 45.100 0.126 0.000 0.924 249 G HN 0.709 nan 8.290 nan 0.000 0.540 250 I N 0.998 121.525 120.570 -0.073 0.000 2.813 250 I HA 0.321 4.483 4.170 -0.013 0.000 0.287 250 I C 1.242 177.247 176.117 -0.186 0.000 1.196 250 I CA 0.056 61.164 61.300 -0.319 0.000 1.421 250 I CB 0.458 38.546 38.000 0.148 0.000 1.365 250 I HN 0.659 nan 8.210 nan 0.000 0.591 251 S N 5.921 121.494 115.700 -0.213 0.000 2.573 251 S HA 0.053 4.516 4.470 -0.013 0.000 0.277 251 S C -0.022 174.550 174.600 -0.047 0.000 1.346 251 S CA -0.546 57.587 58.200 -0.112 0.000 1.034 251 S CB 0.763 63.903 63.200 -0.099 0.000 0.879 251 S HN 0.592 nan 8.310 nan 0.000 0.528 252 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 252 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 252 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 252 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 252 Q HN 0.000 nan 8.270 nan 0.000 0.481