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 1mg3_1_E DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDCYHI FPTAPDTFFM HCRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.593 176.600 -0.011 0.000 1.382 5 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 6 A N 3.038 125.849 122.820 -0.016 0.000 2.356 6 A HA 0.690 4.980 4.320 -0.050 0.000 0.323 6 A C -0.718 176.849 177.584 -0.028 0.000 1.119 6 A CA -0.709 51.318 52.037 -0.017 0.000 0.790 6 A CB 1.473 20.466 19.000 -0.011 0.000 1.273 6 A HN 0.610 nan 8.150 nan 0.000 0.452 7 E N 0.950 121.134 120.200 -0.026 0.000 2.176 7 E HA 0.419 4.739 4.350 -0.050 0.000 0.267 7 E C -0.310 176.268 176.600 -0.037 0.000 0.893 7 E CA -0.593 55.787 56.400 -0.034 0.000 0.761 7 E CB 1.720 31.404 29.700 -0.027 0.000 1.133 7 E HN 0.800 nan 8.360 nan 0.000 0.409 8 T N -0.170 114.351 114.554 -0.055 0.000 2.903 8 T HA -0.083 4.237 4.350 -0.050 0.000 0.314 8 T C 1.118 175.792 174.700 -0.044 0.000 1.078 8 T CA -0.257 61.807 62.100 -0.060 0.000 1.114 8 T CB 1.234 70.044 68.868 -0.096 0.000 0.987 8 T HN 0.602 nan 8.240 nan 0.000 0.548 9 Q N 1.146 120.925 119.800 -0.035 0.000 2.376 9 Q HA -0.165 4.145 4.340 -0.050 0.000 0.211 9 Q C 2.036 178.016 176.000 -0.032 0.000 0.986 9 Q CA 1.505 57.292 55.803 -0.027 0.000 0.886 9 Q CB -0.538 28.188 28.738 -0.021 0.000 0.927 9 Q HN 0.937 nan 8.270 nan 0.000 0.457 10 A N -0.758 122.037 122.820 -0.042 0.000 2.115 10 A HA -0.003 4.287 4.320 -0.050 0.000 0.211 10 A C 1.739 179.299 177.584 -0.040 0.000 1.169 10 A CA 0.164 52.176 52.037 -0.041 0.000 0.787 10 A CB 0.006 18.976 19.000 -0.049 0.000 0.858 10 A HN 0.378 nan 8.150 nan 0.000 0.474 11 Q N -0.041 119.732 119.800 -0.045 0.000 2.046 11 Q HA -0.173 4.136 4.340 -0.050 0.000 0.200 11 Q C 1.788 177.769 176.000 -0.031 0.000 0.975 11 Q CA 1.639 57.417 55.803 -0.042 0.000 0.836 11 Q CB -0.055 28.655 28.738 -0.048 0.000 0.896 11 Q HN 0.774 nan 8.270 nan 0.000 0.428 12 E N -0.578 119.605 120.200 -0.028 0.000 2.038 12 E HA -0.185 4.135 4.350 -0.050 0.000 0.195 12 E C 2.015 178.603 176.600 -0.020 0.000 1.000 12 E CA 1.705 58.092 56.400 -0.021 0.000 0.803 12 E CB -0.061 29.628 29.700 -0.019 0.000 0.750 12 E HN 0.292 nan 8.360 nan 0.000 0.448 13 T N 1.463 116.004 114.554 -0.021 0.000 2.570 13 T HA -0.272 4.048 4.350 -0.050 0.000 0.266 13 T C 1.855 176.544 174.700 -0.019 0.000 1.071 13 T CA 1.910 63.999 62.100 -0.019 0.000 1.172 13 T CB -0.391 68.465 68.868 -0.021 0.000 0.864 13 T HN 0.272 nan 8.240 nan 0.000 0.421 14 Q N 0.201 119.988 119.800 -0.021 0.000 2.226 14 Q HA -0.022 4.288 4.340 -0.050 0.000 0.204 14 Q C 2.698 178.687 176.000 -0.018 0.000 0.975 14 Q CA 1.245 57.035 55.803 -0.020 0.000 0.866 14 Q CB -0.425 28.298 28.738 -0.024 0.000 0.915 14 Q HN 0.619 nan 8.270 nan 0.000 0.440 15 G N 1.043 109.832 108.800 -0.019 0.000 2.394 15 G HA2 -0.248 3.681 3.960 -0.050 0.000 0.215 15 G HA3 -0.248 3.681 3.960 -0.050 0.000 0.215 15 G C 1.272 176.164 174.900 -0.013 0.000 1.165 15 G CA 0.417 45.508 45.100 -0.016 0.000 0.784 15 G HN 0.274 nan 8.290 nan 0.000 0.535 16 Q N 0.363 120.155 119.800 -0.013 0.000 2.079 16 Q HA 0.122 4.432 4.340 -0.050 0.000 0.200 16 Q C 2.980 178.974 176.000 -0.010 0.000 0.974 16 Q CA 1.182 56.979 55.803 -0.011 0.000 0.840 16 Q CB -0.286 28.446 28.738 -0.011 0.000 0.898 16 Q HN 0.429 nan 8.270 nan 0.000 0.430 17 A N 1.435 124.249 122.820 -0.011 0.000 1.892 17 A HA -0.232 4.058 4.320 -0.050 0.000 0.218 17 A C 2.347 179.926 177.584 -0.010 0.000 1.188 17 A CA 1.898 53.929 52.037 -0.010 0.000 0.631 17 A CB -1.081 17.912 19.000 -0.011 0.000 0.822 17 A HN 0.416 nan 8.150 nan 0.000 0.447 18 A N -0.394 122.420 122.820 -0.010 0.000 1.933 18 A HA 0.151 4.441 4.320 -0.050 0.000 0.218 18 A C 2.498 180.077 177.584 -0.008 0.000 1.175 18 A CA 2.250 54.282 52.037 -0.010 0.000 0.628 18 A CB -1.050 17.943 19.000 -0.011 0.000 0.814 18 A HN 1.071 nan 8.150 nan 0.000 0.444 19 A N -0.300 122.515 122.820 -0.009 0.000 1.828 19 A HA -0.150 4.140 4.320 -0.050 0.000 0.215 19 A C 2.131 179.712 177.584 -0.007 0.000 1.203 19 A CA 2.090 54.122 52.037 -0.007 0.000 0.614 19 A CB -0.644 18.351 19.000 -0.008 0.000 0.844 19 A HN 0.413 nan 8.150 nan 0.000 0.445 20 R N -0.340 120.156 120.500 -0.007 0.000 2.159 20 R HA -0.231 4.078 4.340 -0.050 0.000 0.252 20 R C 2.229 178.526 176.300 -0.005 0.000 1.144 20 R CA 2.219 58.315 56.100 -0.006 0.000 0.961 20 R CB -0.824 29.473 30.300 -0.006 0.000 0.877 20 R HN 0.537 nan 8.270 nan 0.000 0.444 21 A N -0.640 122.177 122.820 -0.006 0.000 1.898 21 A HA 0.010 4.300 4.320 -0.050 0.000 0.216 21 A C 2.295 179.876 177.584 -0.005 0.000 1.181 21 A CA 1.627 53.661 52.037 -0.005 0.000 0.620 21 A CB -0.895 18.102 19.000 -0.006 0.000 0.819 21 A HN 0.462 nan 8.150 nan 0.000 0.442 22 A N 0.092 122.908 122.820 -0.005 0.000 1.858 22 A HA 0.160 4.449 4.320 -0.050 0.000 0.216 22 A C 2.542 180.123 177.584 -0.004 0.000 1.190 22 A CA 2.188 54.222 52.037 -0.005 0.000 0.617 22 A CB -1.262 17.735 19.000 -0.005 0.000 0.827 22 A HN 1.169 nan 8.150 nan 0.000 0.443 23 A N -0.174 122.643 122.820 -0.004 0.000 1.958 23 A HA -0.009 4.281 4.320 -0.050 0.000 0.221 23 A C 2.465 180.046 177.584 -0.003 0.000 1.178 23 A CA 2.607 54.641 52.037 -0.004 0.000 0.642 23 A CB -1.026 17.972 19.000 -0.004 0.000 0.816 23 A HN 1.135 nan 8.150 nan 0.000 0.453 24 A N -0.192 122.626 122.820 -0.004 0.000 1.855 24 A HA -0.139 4.151 4.320 -0.050 0.000 0.215 24 A C 1.797 179.379 177.584 -0.003 0.000 1.191 24 A CA 1.727 53.762 52.037 -0.003 0.000 0.613 24 A CB -0.617 18.381 19.000 -0.003 0.000 0.829 24 A HN 0.451 nan 8.150 nan 0.000 0.442 25 D N 0.017 120.415 120.400 -0.003 0.000 2.149 25 D HA -0.156 4.454 4.640 -0.050 0.000 0.198 25 D C 1.905 178.203 176.300 -0.002 0.000 0.990 25 D CA 0.816 54.815 54.000 -0.003 0.000 0.839 25 D CB -0.394 40.404 40.800 -0.003 0.000 0.948 25 D HN 0.357 nan 8.370 nan 0.000 0.460 26 L N 0.769 121.990 121.223 -0.003 0.000 1.955 26 L HA -0.217 4.093 4.340 -0.050 0.000 0.213 26 L C 2.298 179.167 176.870 -0.002 0.000 1.072 26 L CA 1.742 56.581 54.840 -0.003 0.000 0.755 26 L CB -0.594 41.463 42.059 -0.003 0.000 0.888 26 L HN 0.001 nan 8.230 nan 0.000 0.432 27 A N -0.469 122.349 122.820 -0.002 0.000 2.032 27 A HA -0.180 4.110 4.320 -0.050 0.000 0.221 27 A C 1.960 179.543 177.584 -0.002 0.000 1.165 27 A CA 1.787 53.822 52.037 -0.002 0.000 0.645 27 A CB -0.649 18.350 19.000 -0.002 0.000 0.807 27 A HN 0.583 nan 8.150 nan 0.000 0.453 28 A N -1.773 121.046 122.820 -0.002 0.000 2.379 28 A HA 0.458 4.748 4.320 -0.050 0.000 0.236 28 A C 1.615 179.198 177.584 -0.001 0.000 1.272 28 A CA 0.940 52.976 52.037 -0.002 0.000 0.886 28 A CB -1.024 17.975 19.000 -0.002 0.000 0.962 28 A HN 1.849 nan 8.150 nan 0.000 0.504 29 G N -0.459 108.340 108.800 -0.002 0.000 2.203 29 G HA2 -0.250 3.680 3.960 -0.050 0.000 0.263 29 G HA3 -0.250 3.680 3.960 -0.050 0.000 0.263 29 G C -0.037 174.863 174.900 -0.001 0.000 1.012 29 G CA 0.285 45.384 45.100 -0.001 0.000 0.749 29 G HN 0.475 nan 8.290 nan 0.000 0.512 30 Q N 1.210 121.009 119.800 -0.002 0.000 2.344 30 Q HA 0.293 4.603 4.340 -0.050 0.000 0.253 30 Q C -0.006 175.993 176.000 -0.002 0.000 1.050 30 Q CA -0.109 55.693 55.803 -0.001 0.000 0.912 30 Q CB 0.679 29.416 28.738 -0.002 0.000 1.258 30 Q HN 0.447 nan 8.270 nan 0.000 0.443 31 D N 1.988 122.387 120.400 -0.001 0.000 2.455 31 D HA 0.001 4.611 4.640 -0.050 0.000 0.241 31 D C -0.417 175.882 176.300 -0.002 0.000 1.138 31 D CA 0.275 54.274 54.000 -0.001 0.000 0.877 31 D CB 0.567 41.366 40.800 -0.001 0.000 1.187 31 D HN 0.159 nan 8.370 nan 0.000 0.451 32 D N 2.260 122.659 120.400 -0.002 0.000 2.371 32 D HA 0.070 4.680 4.640 -0.050 0.000 0.256 32 D C 0.054 176.353 176.300 -0.002 0.000 1.193 32 D CA 0.403 54.401 54.000 -0.002 0.000 0.881 32 D CB 0.471 41.269 40.800 -0.003 0.000 1.143 32 D HN 0.305 nan 8.370 nan 0.000 0.473 33 E N 2.706 122.905 120.200 -0.002 0.000 2.675 33 E HA 0.244 4.564 4.350 -0.050 0.000 0.236 33 E C -2.187 174.412 176.600 -0.002 0.000 1.059 33 E CA -1.547 54.853 56.400 -0.001 0.000 0.775 33 E CB 1.096 30.795 29.700 -0.001 0.000 1.356 33 E HN 0.182 nan 8.360 nan 0.000 0.403 34 P HA -0.049 nan 4.420 nan 0.000 0.263 34 P C -0.445 176.854 177.300 -0.002 0.000 1.175 34 P CA 0.402 63.501 63.100 -0.002 0.000 0.761 34 P CB 0.514 32.212 31.700 -0.003 0.000 0.794 35 R N 1.183 121.682 120.500 -0.002 0.000 2.766 35 R HA 0.568 4.877 4.340 -0.050 0.000 0.270 35 R C -1.142 175.156 176.300 -0.002 0.000 1.035 35 R CA -1.058 55.041 56.100 -0.001 0.000 0.911 35 R CB 0.864 31.164 30.300 -0.000 0.000 1.243 35 R HN 0.189 nan 8.270 nan 0.000 0.460 36 I N 2.690 123.260 120.570 -0.001 0.000 2.294 36 I HA 0.122 4.262 4.170 -0.050 0.000 0.295 36 I C -0.001 176.115 176.117 -0.001 0.000 1.098 36 I CA -0.849 60.450 61.300 -0.002 0.000 1.277 36 I CB 0.511 38.512 38.000 0.001 0.000 1.434 36 I HN 0.318 nan 8.210 nan 0.000 0.498 37 L N 6.572 127.792 121.223 -0.005 0.000 2.503 37 L HA 0.030 4.340 4.340 -0.050 0.000 0.287 37 L C 0.634 177.502 176.870 -0.003 0.000 1.252 37 L CA 0.860 55.697 54.840 -0.005 0.000 0.835 37 L CB -0.154 41.899 42.059 -0.010 0.000 1.099 37 L HN 0.565 nan 8.230 nan 0.000 0.516 38 E N 0.192 120.391 120.200 -0.002 0.000 2.244 38 E HA 0.652 4.972 4.350 -0.050 0.000 0.266 38 E C -0.879 175.719 176.600 -0.003 0.000 0.914 38 E CA -1.049 55.353 56.400 0.002 0.000 0.794 38 E CB 1.752 31.458 29.700 0.009 0.000 1.210 38 E HN 0.694 nan 8.360 nan 0.000 0.414 39 A N 2.855 125.673 122.820 -0.004 0.000 2.304 39 A HA 0.463 4.753 4.320 -0.050 0.000 0.271 39 A C -2.162 175.418 177.584 -0.006 0.000 1.091 39 A CA -1.212 50.817 52.037 -0.014 0.000 0.812 39 A CB -0.135 18.849 19.000 -0.026 0.000 1.056 39 A HN 0.371 nan 8.150 nan 0.000 0.489 40 P HA 0.266 nan 4.420 nan 0.000 0.271 40 P C -0.154 177.148 177.300 0.003 0.000 1.218 40 P CA 0.129 63.226 63.100 -0.005 0.000 0.780 40 P CB 0.571 32.264 31.700 -0.011 0.000 0.901 41 A N 5.146 127.974 122.820 0.014 0.000 2.546 41 A HA 0.223 4.513 4.320 -0.050 0.000 0.243 41 A C -1.595 176.005 177.584 0.027 0.000 1.063 41 A CA -0.820 51.233 52.037 0.026 0.000 0.757 41 A CB -1.420 17.597 19.000 0.029 0.000 0.991 41 A HN 0.464 nan 8.150 nan 0.000 0.503 42 P HA 0.156 nan 4.420 nan 0.000 0.265 42 P C -0.824 176.504 177.300 0.047 0.000 1.187 42 P CA 0.400 63.531 63.100 0.052 0.000 0.766 42 P CB 0.628 32.385 31.700 0.094 0.000 0.820 43 D N 0.137 120.563 120.400 0.044 0.000 2.752 43 D HA 0.443 5.052 4.640 -0.050 0.000 0.313 43 D C 0.958 177.292 176.300 0.056 0.000 1.225 43 D CA -0.791 53.236 54.000 0.044 0.000 0.976 43 D CB 0.037 40.857 40.800 0.032 0.000 1.443 43 D HN 0.138 nan 8.370 nan 0.000 0.515 44 A N -0.521 122.331 122.820 0.054 0.000 1.978 44 A HA -0.161 4.129 4.320 -0.050 0.000 0.220 44 A C 1.840 179.480 177.584 0.093 0.000 1.170 44 A CA 1.186 53.263 52.037 0.066 0.000 0.636 44 A CB -0.613 18.419 19.000 0.054 0.000 0.810 44 A HN 0.387 nan 8.150 nan 0.000 0.448 45 R N -0.595 119.954 120.500 0.082 0.000 2.313 45 R HA 0.101 4.411 4.340 -0.050 0.000 0.199 45 R C 0.817 177.185 176.300 0.114 0.000 0.958 45 R CA 0.073 56.241 56.100 0.114 0.000 1.047 45 R CB -0.757 29.588 30.300 0.075 0.000 0.955 45 R HN 0.596 nan 8.270 nan 0.000 0.481 46 R N 0.606 121.142 120.500 0.060 0.000 2.594 46 R HA 0.221 4.531 4.340 -0.050 0.000 0.272 46 R C -0.808 175.472 176.300 -0.034 0.000 1.074 46 R CA 0.042 56.125 56.100 -0.029 0.000 1.105 46 R CB 0.862 31.133 30.300 -0.048 0.000 1.008 46 R HN -0.110 nan 8.270 nan 0.000 0.472 47 V N 5.601 125.390 119.914 -0.208 0.000 2.777 47 V HA 0.397 4.487 4.120 -0.050 0.000 0.306 47 V C -1.807 174.109 176.094 -0.297 0.000 1.112 47 V CA -0.668 61.478 62.300 -0.256 0.000 0.917 47 V CB 1.601 33.003 31.823 -0.701 0.000 1.018 47 V HN 0.757 nan 8.190 nan 0.000 0.426 48 Y N 4.519 124.729 120.300 -0.149 0.000 2.334 48 Y HA 0.714 5.234 4.550 -0.051 0.000 0.328 48 Y C 0.218 176.070 175.900 -0.081 0.000 1.130 48 Y CA -0.765 57.282 58.100 -0.088 0.000 1.163 48 Y CB 2.039 40.460 38.460 -0.065 0.000 1.207 48 Y HN 0.419 nan 8.280 nan 0.000 0.471 49 V N 3.791 123.770 119.914 0.108 0.000 2.409 49 V HA 0.325 4.415 4.120 -0.050 0.000 0.290 49 V C -0.891 175.301 176.094 0.163 0.000 1.017 49 V CA -1.124 61.222 62.300 0.076 0.000 0.841 49 V CB 1.283 33.093 31.823 -0.021 0.000 1.003 49 V HN 0.736 nan 8.190 nan 0.000 0.426 50 N N 2.675 121.447 118.700 0.120 0.000 2.456 50 N HA 0.454 5.164 4.740 -0.050 0.000 0.288 50 N C -0.921 174.637 175.510 0.081 0.000 1.059 50 N CA -0.490 52.630 53.050 0.118 0.000 0.946 50 N CB 1.408 39.947 38.487 0.088 0.000 1.150 50 N HN 0.675 nan 8.380 nan 0.000 0.479 51 D N 2.115 122.575 120.400 0.101 0.000 2.460 51 D HA 0.339 4.948 4.640 -0.050 0.000 0.232 51 D C -2.144 174.159 176.300 0.005 0.000 1.079 51 D CA -2.296 51.730 54.000 0.044 0.000 0.864 51 D CB 1.392 42.274 40.800 0.138 0.000 1.048 51 D HN 0.253 nan 8.370 nan 0.000 0.523 52 P HA 0.096 nan 4.420 nan 0.000 0.239 52 P C 0.102 177.369 177.300 -0.055 0.000 1.184 52 P CA 0.535 63.588 63.100 -0.078 0.000 0.760 52 P CB 0.055 31.669 31.700 -0.142 0.000 0.884 53 A N -0.034 122.749 122.820 -0.062 0.000 2.640 53 A HA -0.264 4.026 4.320 -0.050 0.000 0.300 53 A C 0.332 177.934 177.584 0.031 0.000 1.499 53 A CA 1.014 53.061 52.037 0.018 0.000 0.759 53 A CB -2.799 16.291 19.000 0.151 0.000 1.048 53 A HN 0.488 nan 8.150 nan 0.000 0.450 54 H N -3.007 116.051 119.070 -0.020 0.000 2.741 54 H HA -0.177 4.348 4.556 -0.051 0.000 0.305 54 H C 1.271 176.599 175.328 -0.000 0.000 1.169 54 H CA 1.907 57.931 56.048 -0.041 0.000 1.144 54 H CB -1.945 27.796 29.762 -0.036 0.000 1.397 54 H HN 2.402 nan 8.280 nan 0.000 0.409 55 A N -2.407 120.466 122.820 0.089 0.000 2.996 55 A HA -0.049 4.241 4.320 -0.050 0.000 0.257 55 A C 1.150 178.929 177.584 0.325 0.000 1.394 55 A CA 1.327 53.472 52.037 0.179 0.000 0.820 55 A CB -1.700 17.404 19.000 0.174 0.000 1.054 55 A HN 1.594 nan 8.150 nan 0.000 0.619 56 A N -0.760 122.187 122.820 0.213 0.000 2.332 56 A HA 0.789 5.078 4.320 -0.050 0.000 0.258 56 A C 1.656 179.374 177.584 0.223 0.000 1.087 56 A CA 0.620 52.746 52.037 0.149 0.000 0.802 56 A CB 0.073 19.123 19.000 0.083 0.000 1.042 56 A HN 1.992 nan 8.150 nan 0.000 0.489 57 A N 0.602 123.470 122.820 0.080 0.000 1.972 57 A HA 0.234 4.524 4.320 -0.050 0.000 0.219 57 A C 1.046 178.736 177.584 0.176 0.000 1.169 57 A CA 1.920 53.999 52.037 0.069 0.000 0.635 57 A CB -1.035 17.933 19.000 -0.054 0.000 0.810 57 A HN 1.893 nan 8.150 nan 0.000 0.446 58 V N -2.624 117.370 119.914 0.134 0.000 2.680 58 V HA 0.758 4.848 4.120 -0.050 0.000 0.309 58 V C -0.350 175.816 176.094 0.120 0.000 1.052 58 V CA -0.090 62.286 62.300 0.127 0.000 0.908 58 V CB 1.248 33.129 31.823 0.096 0.000 1.001 58 V HN 0.491 nan 8.190 nan 0.000 0.431 59 T N 1.629 116.242 114.554 0.097 0.000 2.888 59 T HA 0.790 5.110 4.350 -0.050 0.000 0.288 59 T C -0.763 173.961 174.700 0.040 0.000 1.063 59 T CA -0.811 61.336 62.100 0.077 0.000 1.010 59 T CB 2.186 71.085 68.868 0.051 0.000 1.214 59 T HN 0.858 nan 8.240 nan 0.000 0.533 60 Q N 0.008 119.824 119.800 0.027 0.000 2.379 60 Q HA 0.468 4.777 4.340 -0.050 0.000 0.278 60 Q C -1.492 174.475 176.000 -0.056 0.000 1.068 60 Q CA -0.812 54.938 55.803 -0.087 0.000 0.816 60 Q CB 3.121 31.732 28.738 -0.212 0.000 1.387 60 Q HN 0.754 nan 8.270 nan 0.000 0.413 61 Q N 1.858 121.554 119.800 -0.172 0.000 2.353 61 Q HA 0.527 4.837 4.340 -0.050 0.000 0.268 61 Q C -1.674 174.201 176.000 -0.208 0.000 1.045 61 Q CA -0.560 55.224 55.803 -0.032 0.000 0.811 61 Q CB 1.133 29.878 28.738 0.012 0.000 1.305 61 Q HN 0.511 nan 8.270 nan 0.000 0.447 62 F N 2.428 122.344 119.950 -0.055 0.000 2.402 62 F HA 0.339 4.838 4.527 -0.047 0.000 0.355 62 F C -0.256 175.446 175.800 -0.164 0.000 1.123 62 F CA -0.787 57.151 58.000 -0.104 0.000 1.021 62 F CB 1.716 40.649 39.000 -0.112 0.000 1.160 62 F HN 0.225 nan 8.300 nan 0.000 0.451 63 V N 5.767 125.625 119.914 -0.094 0.000 2.427 63 V HA 0.262 4.352 4.120 -0.050 0.000 0.268 63 V C 0.278 176.237 176.094 -0.226 0.000 1.046 63 V CA -0.227 61.878 62.300 -0.326 0.000 0.970 63 V CB 0.280 31.899 31.823 -0.339 0.000 1.001 63 V HN 0.545 nan 8.190 nan 0.000 0.476 64 I N 3.735 124.142 120.570 -0.272 0.000 2.530 64 I HA 0.373 4.513 4.170 -0.050 0.000 0.297 64 I C -0.432 175.581 176.117 -0.172 0.000 1.011 64 I CA -0.657 60.537 61.300 -0.177 0.000 1.107 64 I CB 2.254 40.160 38.000 -0.156 0.000 1.285 64 I HN 0.523 nan 8.210 nan 0.000 0.436 65 D N 4.469 124.806 120.400 -0.104 0.000 2.441 65 D HA 0.182 4.792 4.640 -0.050 0.000 0.221 65 D C 1.187 177.477 176.300 -0.016 0.000 1.156 65 D CA -0.378 53.586 54.000 -0.060 0.000 0.896 65 D CB 1.442 42.215 40.800 -0.045 0.000 1.028 65 D HN 0.681 nan 8.370 nan 0.000 0.509 66 G N 3.317 112.138 108.800 0.034 0.000 2.501 66 G HA2 -0.287 3.643 3.960 -0.050 0.000 0.220 66 G HA3 -0.287 3.643 3.960 -0.050 0.000 0.220 66 G C 1.266 176.222 174.900 0.094 0.000 1.114 66 G CA 0.579 45.763 45.100 0.140 0.000 0.757 66 G HN 0.505 nan 8.290 nan 0.000 0.559 67 E N 0.983 121.212 120.200 0.049 0.000 2.028 67 E HA 0.136 4.456 4.350 -0.050 0.000 0.190 67 E C 2.544 179.147 176.600 0.006 0.000 0.984 67 E CA 1.365 57.779 56.400 0.024 0.000 0.800 67 E CB -0.450 29.259 29.700 0.015 0.000 0.758 67 E HN 0.229 nan 8.360 nan 0.000 0.448 68 A N -0.683 122.136 122.820 -0.003 0.000 2.195 68 A HA 0.400 4.689 4.320 -0.050 0.000 0.210 68 A C 1.417 178.987 177.584 -0.023 0.000 1.165 68 A CA 0.702 52.730 52.037 -0.014 0.000 0.806 68 A CB -0.441 18.548 19.000 -0.017 0.000 0.847 68 A HN 0.451 nan 8.150 nan 0.000 0.482 69 G N -0.225 108.563 108.800 -0.020 0.000 2.324 69 G HA2 -0.238 3.691 3.960 -0.050 0.000 0.292 69 G HA3 -0.238 3.691 3.960 -0.050 0.000 0.292 69 G C -0.030 174.839 174.900 -0.052 0.000 1.079 69 G CA 0.523 45.601 45.100 -0.038 0.000 1.026 69 G HN 0.850 nan 8.290 nan 0.000 0.506 70 R N -0.457 120.014 120.500 -0.049 0.000 2.686 70 R HA 0.599 4.909 4.340 -0.050 0.000 0.283 70 R C -0.208 176.062 176.300 -0.051 0.000 0.978 70 R CA -0.838 55.233 56.100 -0.048 0.000 0.897 70 R CB 1.779 32.056 30.300 -0.038 0.000 1.192 70 R HN 0.164 nan 8.270 nan 0.000 0.457 71 V N 6.649 126.541 119.914 -0.037 0.000 2.427 71 V HA 0.133 4.222 4.120 -0.050 0.000 0.268 71 V C 1.296 177.370 176.094 -0.033 0.000 1.046 71 V CA -0.062 62.228 62.300 -0.016 0.000 0.970 71 V CB 0.860 32.709 31.823 0.043 0.000 1.001 71 V HN 0.759 nan 8.190 nan 0.000 0.476 72 I N 1.658 122.192 120.570 -0.059 0.000 4.018 72 I HA 0.719 4.859 4.170 -0.050 0.000 0.337 72 I C 0.687 176.761 176.117 -0.071 0.000 1.327 72 I CA 0.163 61.425 61.300 -0.063 0.000 1.100 72 I CB 0.477 38.433 38.000 -0.073 0.000 1.025 72 I HN 0.649 nan 8.210 nan 0.000 0.396 73 G N 1.107 109.857 108.800 -0.083 0.000 2.328 73 G HA2 0.571 4.500 3.960 -0.050 0.000 0.295 73 G HA3 0.571 4.500 3.960 -0.050 0.000 0.295 73 G C -1.628 173.184 174.900 -0.146 0.000 1.413 73 G CA -0.789 44.248 45.100 -0.104 0.000 0.817 73 G HN 0.067 nan 8.290 nan 0.000 0.546 74 M N -0.271 119.214 119.600 -0.192 0.000 2.603 74 M HA 0.576 5.026 4.480 -0.050 0.000 0.275 74 M C -1.488 174.644 176.300 -0.281 0.000 1.226 74 M CA -0.564 54.557 55.300 -0.298 0.000 0.870 74 M CB 3.049 35.404 32.600 -0.408 0.000 1.716 74 M HN 0.402 nan 8.290 nan 0.000 0.482 75 I N 1.086 121.466 120.570 -0.316 0.000 2.534 75 I HA 0.292 4.432 4.170 -0.050 0.000 0.288 75 I C -1.176 174.815 176.117 -0.210 0.000 1.077 75 I CA -0.845 60.250 61.300 -0.342 0.000 1.051 75 I CB 2.180 39.827 38.000 -0.590 0.000 1.234 75 I HN 0.541 nan 8.210 nan 0.000 0.425 76 D N 4.008 124.341 120.400 -0.112 0.000 2.362 76 D HA 0.525 5.135 4.640 -0.050 0.000 0.242 76 D C 0.240 176.620 176.300 0.134 0.000 1.132 76 D CA 0.402 54.400 54.000 -0.004 0.000 0.907 76 D CB 1.752 42.569 40.800 0.028 0.000 1.195 76 D HN 0.741 nan 8.370 nan 0.000 0.429 77 G N -1.131 107.736 108.800 0.112 0.000 2.725 77 G HA2 0.612 4.542 3.960 -0.050 0.000 0.288 77 G HA3 0.612 4.542 3.960 -0.050 0.000 0.288 77 G C -0.072 174.876 174.900 0.079 0.000 1.399 77 G CA -0.406 44.754 45.100 0.100 0.000 0.859 77 G HN 0.470 nan 8.290 nan 0.000 0.479 78 G N -1.028 107.788 108.800 0.026 0.000 3.075 78 G HA2 0.452 4.381 3.960 -0.050 0.000 0.156 78 G HA3 0.452 4.381 3.960 -0.050 0.000 0.156 78 G C -0.853 174.150 174.900 0.170 0.000 1.403 78 G CA -0.628 44.544 45.100 0.119 0.000 1.033 78 G HN 0.535 nan 8.290 nan 0.000 0.589 79 F N 1.093 121.067 119.950 0.039 0.000 2.438 79 F HA 0.424 4.919 4.527 -0.053 0.000 0.360 79 F C 0.359 176.145 175.800 -0.024 0.000 1.118 79 F CA -1.566 56.468 58.000 0.056 0.000 1.164 79 F CB 0.169 39.291 39.000 0.203 0.000 1.131 79 F HN 0.084 nan 8.300 nan 0.000 0.527 80 L N 6.494 127.540 121.223 -0.294 0.000 3.762 80 L HA -0.194 4.116 4.340 -0.050 0.000 0.460 80 L C -2.143 174.558 176.870 -0.283 0.000 1.255 80 L CA -0.015 54.584 54.840 -0.401 0.000 0.783 80 L CB -2.224 39.384 42.059 -0.752 0.000 1.600 80 L HN 0.459 nan 8.230 nan 0.000 0.862 81 P HA 0.091 nan 4.420 nan 0.000 0.275 81 P C -0.027 177.174 177.300 -0.166 0.000 1.228 81 P CA -0.217 62.730 63.100 -0.255 0.000 0.786 81 P CB 0.786 32.269 31.700 -0.362 0.000 0.927 82 N N 3.199 121.807 118.700 -0.153 0.000 2.426 82 N HA 0.288 4.998 4.740 -0.050 0.000 0.257 82 N C -2.259 173.248 175.510 -0.004 0.000 1.002 82 N CA -1.261 51.748 53.050 -0.068 0.000 0.942 82 N CB 1.289 39.744 38.487 -0.053 0.000 1.112 82 N HN 0.368 nan 8.380 nan 0.000 0.499 83 P HA 0.332 nan 4.420 nan 0.000 0.290 83 P C -0.814 176.440 177.300 -0.076 0.000 1.283 83 P CA -0.518 62.596 63.100 0.023 0.000 0.869 83 P CB 1.834 33.544 31.700 0.016 0.000 1.100 84 V N -0.776 119.079 119.914 -0.098 0.000 3.049 84 V HA 0.726 4.816 4.120 -0.050 0.000 0.309 84 V C -0.938 174.987 176.094 -0.281 0.000 1.148 84 V CA -1.043 61.153 62.300 -0.174 0.000 0.990 84 V CB 2.050 33.819 31.823 -0.090 0.000 1.039 84 V HN 0.264 nan 8.190 nan 0.000 0.430 85 V N 2.028 121.741 119.914 -0.335 0.000 2.524 85 V HA 0.754 4.844 4.120 -0.050 0.000 0.297 85 V C 0.602 176.467 176.094 -0.382 0.000 1.035 85 V CA -0.165 61.871 62.300 -0.440 0.000 0.867 85 V CB 1.519 33.028 31.823 -0.524 0.000 1.004 85 V HN 1.496 nan 8.190 nan 0.000 0.426 86 A N 2.827 125.302 122.820 -0.575 0.000 2.545 86 A HA 0.155 4.445 4.320 -0.050 0.000 0.253 86 A C 1.179 178.629 177.584 -0.224 0.000 1.074 86 A CA 0.073 51.807 52.037 -0.504 0.000 0.760 86 A CB -0.069 18.416 19.000 -0.859 0.000 1.005 86 A HN 0.876 nan 8.150 nan 0.000 0.506 87 D N 1.868 122.202 120.400 -0.111 0.000 2.221 87 D HA -0.175 4.435 4.640 -0.050 0.000 0.204 87 D C 1.120 177.410 176.300 -0.017 0.000 0.982 87 D CA 1.885 55.861 54.000 -0.041 0.000 0.857 87 D CB -0.010 40.786 40.800 -0.006 0.000 0.934 87 D HN 0.856 nan 8.370 nan 0.000 0.475 88 D N -0.776 119.618 120.400 -0.010 0.000 2.355 88 D HA 0.045 4.655 4.640 -0.050 0.000 0.218 88 D C 1.525 177.843 176.300 0.030 0.000 1.004 88 D CA 0.911 54.925 54.000 0.023 0.000 0.880 88 D CB -0.266 40.565 40.800 0.051 0.000 0.911 88 D HN 0.184 nan 8.370 nan 0.000 0.528 89 G N 0.123 108.925 108.800 0.003 0.000 2.143 89 G HA2 -0.348 3.582 3.960 -0.050 0.000 0.249 89 G HA3 -0.348 3.582 3.960 -0.050 0.000 0.249 89 G C 1.097 176.038 174.900 0.068 0.000 0.981 89 G CA 0.895 46.014 45.100 0.031 0.000 0.665 89 G HN 0.697 nan 8.290 nan 0.000 0.528 90 S N -0.795 114.963 115.700 0.098 0.000 2.496 90 S HA 0.549 4.988 4.470 -0.050 0.000 0.224 90 S C 0.603 175.411 174.600 0.346 0.000 0.996 90 S CA 1.094 59.420 58.200 0.209 0.000 0.927 90 S CB -0.207 63.154 63.200 0.268 0.000 0.774 90 S HN 1.997 nan 8.310 nan 0.000 0.524 91 F N -0.582 119.396 119.950 0.046 0.000 2.829 91 F HA 0.673 5.169 4.527 -0.051 0.000 0.319 91 F C -1.720 174.095 175.800 0.025 0.000 1.153 91 F CA -1.872 56.157 58.000 0.048 0.000 0.912 91 F CB 0.626 39.647 39.000 0.035 0.000 1.292 91 F HN 0.096 nan 8.300 nan 0.000 0.447 92 I N 0.376 121.019 120.570 0.122 0.000 2.934 92 I HA 1.079 5.218 4.170 -0.050 0.000 0.306 92 I C -0.826 175.430 176.117 0.232 0.000 1.110 92 I CA -1.101 60.175 61.300 -0.040 0.000 1.019 92 I CB 1.897 39.845 38.000 -0.085 0.000 1.227 92 I HN 1.264 nan 8.210 nan 0.000 0.434 93 A N 1.938 124.831 122.820 0.122 0.000 2.536 93 A HA 0.876 5.165 4.320 -0.050 0.000 0.293 93 A C -1.513 176.161 177.584 0.149 0.000 1.119 93 A CA -0.391 51.747 52.037 0.169 0.000 0.654 93 A CB 1.462 20.596 19.000 0.222 0.000 1.291 93 A HN 1.231 nan 8.150 nan 0.000 0.439 94 H N -1.848 117.293 119.070 0.119 0.000 3.060 94 H HA 0.725 5.249 4.556 -0.053 0.000 0.330 94 H C -0.788 174.488 175.328 -0.087 0.000 1.305 94 H CA -0.615 55.446 56.048 0.022 0.000 1.209 94 H CB 1.398 31.185 29.762 0.041 0.000 1.913 94 H HN 1.361 nan 8.280 nan 0.000 0.534 95 A N 2.162 124.946 122.820 -0.060 0.000 2.260 95 A HA 0.540 4.830 4.320 -0.050 0.000 0.308 95 A C -0.192 177.089 177.584 -0.505 0.000 1.254 95 A CA -0.073 51.791 52.037 -0.289 0.000 0.874 95 A CB 1.162 20.006 19.000 -0.260 0.000 1.153 95 A HN 0.650 nan 8.150 nan 0.000 0.527 96 S N 1.019 116.230 115.700 -0.814 0.000 2.709 96 S HA 0.890 5.330 4.470 -0.050 0.000 0.302 96 S C -0.495 173.700 174.600 -0.675 0.000 1.127 96 S CA -0.324 57.374 58.200 -0.837 0.000 0.905 96 S CB 1.762 64.329 63.200 -1.054 0.000 1.151 96 S HN 0.786 nan 8.310 nan 0.000 0.510 97 T N 1.328 115.720 114.554 -0.271 0.000 3.032 97 T HA 0.609 4.929 4.350 -0.050 0.000 0.312 97 T C -0.967 173.753 174.700 0.032 0.000 1.078 97 T CA -0.513 61.533 62.100 -0.090 0.000 1.028 97 T CB 1.210 70.029 68.868 -0.082 0.000 1.091 97 T HN 0.989 nan 8.240 nan 0.000 0.457 98 V N 0.328 120.202 119.914 -0.067 0.000 3.141 98 V HA 0.960 5.050 4.120 -0.050 0.000 0.312 98 V C -1.611 174.242 176.094 -0.401 0.000 1.157 98 V CA -1.160 61.114 62.300 -0.044 0.000 1.041 98 V CB 1.868 33.735 31.823 0.073 0.000 1.071 98 V HN 0.769 nan 8.190 nan 0.000 0.441 99 F N -0.063 119.896 119.950 0.014 0.000 2.620 99 F HA 0.621 5.120 4.527 -0.046 0.000 0.320 99 F C 1.435 177.223 175.800 -0.020 0.000 1.069 99 F CA -0.201 57.791 58.000 -0.013 0.000 0.953 99 F CB 2.451 41.425 39.000 -0.044 0.000 1.322 99 F HN 0.641 nan 8.300 nan 0.000 0.479 100 S N -0.210 115.584 115.700 0.157 0.000 2.522 100 S HA 0.132 4.571 4.470 -0.050 0.000 0.227 100 S C 0.709 175.346 174.600 0.061 0.000 0.986 100 S CA 0.405 58.649 58.200 0.074 0.000 0.929 100 S CB -0.134 63.092 63.200 0.044 0.000 0.769 100 S HN 0.483 nan 8.310 nan 0.000 0.529 101 R N 0.368 120.913 120.500 0.074 0.000 2.655 101 R HA 0.422 4.732 4.340 -0.050 0.000 0.261 101 R C -0.266 176.029 176.300 -0.009 0.000 1.624 101 R CA -0.269 55.844 56.100 0.021 0.000 1.655 101 R CB -0.541 29.760 30.300 0.001 0.000 1.356 101 R HN 0.265 nan 8.270 nan 0.000 0.684 102 I N -0.056 120.523 120.570 0.015 0.000 4.764 102 I HA -0.483 3.657 4.170 -0.050 0.000 0.043 102 I C 1.221 177.281 176.117 -0.095 0.000 0.630 102 I CA 2.647 63.937 61.300 -0.016 0.000 0.615 102 I CB -1.255 36.715 38.000 -0.050 0.000 0.591 102 I HN 0.472 nan 8.210 nan 0.000 0.155 103 A N 0.189 122.859 122.820 -0.250 0.000 2.551 103 A HA 0.571 4.861 4.320 -0.050 0.000 0.252 103 A C 0.830 177.986 177.584 -0.713 0.000 1.199 103 A CA 0.497 52.173 52.037 -0.602 0.000 0.972 103 A CB 0.204 18.909 19.000 -0.492 0.000 1.153 103 A HN 0.497 nan 8.150 nan 0.000 0.559 104 R N -1.064 119.229 120.500 -0.345 0.000 2.912 104 R HA 0.611 4.921 4.340 -0.050 0.000 0.262 104 R C 0.411 176.706 176.300 -0.009 0.000 1.057 104 R CA 0.372 56.351 56.100 -0.202 0.000 0.981 104 R CB 1.285 31.505 30.300 -0.133 0.000 1.201 104 R HN 1.091 nan 8.270 nan 0.000 0.484 105 G N 1.219 110.043 108.800 0.041 0.000 2.627 105 G HA2 -0.235 3.695 3.960 -0.050 0.000 0.214 105 G HA3 -0.235 3.695 3.960 -0.050 0.000 0.214 105 G C -1.000 173.999 174.900 0.167 0.000 1.331 105 G CA -0.167 44.987 45.100 0.089 0.000 0.891 105 G HN 0.793 nan 8.290 nan 0.000 0.539 106 E N 0.255 120.518 120.200 0.106 0.000 2.558 106 E HA 0.171 4.491 4.350 -0.050 0.000 0.255 106 E C 0.924 177.559 176.600 0.058 0.000 0.968 106 E CA -0.002 56.441 56.400 0.072 0.000 0.939 106 E CB 0.304 30.018 29.700 0.022 0.000 0.921 106 E HN 0.503 nan 8.360 nan 0.000 0.477 107 R N 2.830 123.330 120.500 -0.001 0.000 2.457 107 R HA 0.281 4.590 4.340 -0.050 0.000 0.284 107 R C -1.070 175.091 176.300 -0.231 0.000 1.024 107 R CA -0.109 55.828 56.100 -0.272 0.000 1.025 107 R CB 1.388 31.574 30.300 -0.191 0.000 1.063 107 R HN 0.460 nan 8.270 nan 0.000 0.493 108 T N 3.037 117.405 114.554 -0.309 0.000 3.050 108 T HA 0.191 4.511 4.350 -0.050 0.000 0.310 108 T C -1.439 173.223 174.700 -0.064 0.000 0.978 108 T CA -0.787 61.223 62.100 -0.151 0.000 1.013 108 T CB 1.379 70.174 68.868 -0.122 0.000 1.000 108 T HN 0.438 nan 8.240 nan 0.000 0.447 109 D N 2.693 123.052 120.400 -0.069 0.000 2.210 109 D HA 0.624 5.234 4.640 -0.050 0.000 0.249 109 D C -0.427 175.891 176.300 0.029 0.000 1.062 109 D CA 0.165 54.111 54.000 -0.089 0.000 0.891 109 D CB 0.954 41.625 40.800 -0.214 0.000 1.186 109 D HN 0.591 nan 8.370 nan 0.000 0.432 110 Y N -1.628 118.556 120.300 -0.193 0.000 2.677 110 Y HA 0.631 5.174 4.550 -0.012 0.000 0.334 110 Y C -1.824 174.020 175.900 -0.093 0.000 1.196 110 Y CA -1.292 56.729 58.100 -0.132 0.000 1.059 110 Y CB 0.527 38.935 38.460 -0.086 0.000 1.315 110 Y HN 0.088 nan 8.280 nan 0.000 0.455 111 V N 1.596 121.522 119.914 0.020 0.000 2.555 111 V HA 0.543 4.632 4.120 -0.050 0.000 0.302 111 V C -0.680 175.485 176.094 0.119 0.000 1.038 111 V CA -0.804 61.502 62.300 0.011 0.000 0.887 111 V CB 1.575 33.424 31.823 0.045 0.000 0.991 111 V HN 0.816 nan 8.190 nan 0.000 0.434 112 E N 2.243 122.513 120.200 0.118 0.000 2.238 112 E HA 0.698 5.018 4.350 -0.050 0.000 0.267 112 E C -1.616 174.752 176.600 -0.387 0.000 0.887 112 E CA -0.649 55.678 56.400 -0.122 0.000 0.769 112 E CB 2.807 32.457 29.700 -0.083 0.000 1.187 112 E HN 0.460 nan 8.360 nan 0.000 0.416 113 V N 3.508 123.095 119.914 -0.546 0.000 2.555 113 V HA 0.503 4.593 4.120 -0.050 0.000 0.302 113 V C -0.904 174.826 176.094 -0.606 0.000 1.038 113 V CA -0.689 61.389 62.300 -0.369 0.000 0.887 113 V CB 0.827 32.543 31.823 -0.178 0.000 0.991 113 V HN 0.511 nan 8.190 nan 0.000 0.434 114 F N 1.232 121.223 119.950 0.069 0.000 2.561 114 F HA 0.439 4.935 4.527 -0.053 0.000 0.321 114 F C 0.266 176.125 175.800 0.099 0.000 1.065 114 F CA -0.872 57.157 58.000 0.049 0.000 0.934 114 F CB 1.397 40.398 39.000 0.001 0.000 1.215 114 F HN 0.441 nan 8.300 nan 0.000 0.471 115 D N 4.255 124.816 120.400 0.269 0.000 2.325 115 D HA 0.121 4.730 4.640 -0.050 0.000 0.251 115 D C -1.646 174.764 176.300 0.184 0.000 1.196 115 D CA -1.764 52.349 54.000 0.188 0.000 0.866 115 D CB 1.702 42.578 40.800 0.125 0.000 1.101 115 D HN 0.213 nan 8.370 nan 0.000 0.476 116 P HA -0.122 nan 4.420 nan 0.000 0.229 116 P C 1.064 178.423 177.300 0.098 0.000 1.150 116 P CA 0.559 63.751 63.100 0.153 0.000 0.765 116 P CB 0.605 32.396 31.700 0.152 0.000 0.783 117 V N -0.341 119.623 119.914 0.083 0.000 2.996 117 V HA -0.040 4.049 4.120 -0.050 0.000 0.235 117 V C 2.680 178.798 176.094 0.041 0.000 1.205 117 V CA 1.840 64.170 62.300 0.051 0.000 1.225 117 V CB -0.967 30.884 31.823 0.047 0.000 0.995 117 V HN 0.193 nan 8.190 nan 0.000 0.484 118 T N -2.384 112.203 114.554 0.055 0.000 3.043 118 T HA 0.049 4.369 4.350 -0.050 0.000 0.263 118 T C 1.148 175.880 174.700 0.054 0.000 1.094 118 T CA 0.383 62.511 62.100 0.047 0.000 1.127 118 T CB 0.064 68.964 68.868 0.053 0.000 0.905 118 T HN 0.129 nan 8.240 nan 0.000 0.490 119 L N -0.649 120.622 121.223 0.080 0.000 4.429 119 L HA -0.101 4.209 4.340 -0.050 0.000 0.422 119 L C -0.250 176.716 176.870 0.161 0.000 1.149 119 L CA 0.175 55.061 54.840 0.077 0.000 0.972 119 L CB -2.013 40.030 42.059 -0.027 0.000 2.059 119 L HN 0.356 nan 8.230 nan 0.000 0.870 120 L N 1.604 122.934 121.223 0.178 0.000 2.395 120 L HA 0.476 4.786 4.340 -0.050 0.000 0.269 120 L C -1.577 175.447 176.870 0.258 0.000 1.133 120 L CA -1.512 53.440 54.840 0.187 0.000 0.812 120 L CB 0.162 42.280 42.059 0.099 0.000 1.125 120 L HN -0.105 nan 8.230 nan 0.000 0.452 121 P HA 0.140 nan 4.420 nan 0.000 0.282 121 P C 0.054 177.301 177.300 -0.087 0.000 1.262 121 P CA -0.275 62.784 63.100 -0.068 0.000 0.773 121 P CB 0.729 32.377 31.700 -0.086 0.000 0.879 122 T N 0.060 114.527 114.554 -0.145 0.000 3.040 122 T HA 0.488 4.808 4.350 -0.050 0.000 0.250 122 T C 0.553 175.180 174.700 -0.121 0.000 1.058 122 T CA -0.060 61.983 62.100 -0.096 0.000 0.988 122 T CB 0.132 68.955 68.868 -0.076 0.000 0.993 122 T HN 0.566 nan 8.240 nan 0.000 0.519 123 A N 0.546 123.261 122.820 -0.175 0.000 2.566 123 A HA 0.593 4.883 4.320 -0.050 0.000 0.297 123 A C -1.856 175.651 177.584 -0.128 0.000 1.059 123 A CA -0.708 51.250 52.037 -0.132 0.000 0.691 123 A CB 1.420 20.345 19.000 -0.124 0.000 1.282 123 A HN 0.161 nan 8.150 nan 0.000 0.401 124 D N 2.918 123.283 120.400 -0.058 0.000 2.405 124 D HA 0.347 4.956 4.640 -0.050 0.000 0.264 124 D C -1.076 175.242 176.300 0.029 0.000 1.240 124 D CA 0.011 54.008 54.000 -0.004 0.000 0.893 124 D CB 0.436 41.213 40.800 -0.038 0.000 1.198 124 D HN 0.481 nan 8.370 nan 0.000 0.514 125 I N 2.330 122.938 120.570 0.064 0.000 2.322 125 I HA 0.155 4.295 4.170 -0.050 0.000 0.292 125 I C 0.892 177.071 176.117 0.104 0.000 1.060 125 I CA -0.421 60.926 61.300 0.077 0.000 1.309 125 I CB 1.052 39.103 38.000 0.086 0.000 1.415 125 I HN 0.189 nan 8.210 nan 0.000 0.492 126 E N 7.036 127.277 120.200 0.069 0.000 2.373 126 E HA 0.323 4.643 4.350 -0.050 0.000 0.267 126 E C -1.140 175.447 176.600 -0.022 0.000 1.032 126 E CA -0.475 55.947 56.400 0.037 0.000 0.889 126 E CB 0.840 30.536 29.700 -0.006 0.000 0.984 126 E HN 0.510 nan 8.360 nan 0.000 0.425 127 L N 6.358 127.513 121.223 -0.113 0.000 2.298 127 L HA 0.407 4.717 4.340 -0.050 0.000 0.284 127 L C -2.173 174.481 176.870 -0.359 0.000 1.013 127 L CA -2.440 52.206 54.840 -0.324 0.000 0.824 127 L CB 1.369 43.228 42.059 -0.333 0.000 1.221 127 L HN 0.458 nan 8.230 nan 0.000 0.418 128 P HA -0.058 nan 4.420 nan 0.000 0.265 128 P C -0.632 176.532 177.300 -0.226 0.000 1.187 128 P CA 0.087 63.000 63.100 -0.311 0.000 0.766 128 P CB 0.263 31.769 31.700 -0.324 0.000 0.820 129 D N 1.718 122.043 120.400 -0.125 0.000 2.810 129 D HA -0.233 4.377 4.640 -0.050 0.000 0.224 129 D C 0.075 176.336 176.300 -0.064 0.000 1.222 129 D CA 1.336 55.292 54.000 -0.073 0.000 0.698 129 D CB -1.389 39.385 40.800 -0.045 0.000 0.961 129 D HN 0.683 nan 8.370 nan 0.000 0.403 130 A N 0.800 123.572 122.820 -0.080 0.000 1.991 130 A HA -0.174 4.116 4.320 -0.050 0.000 0.257 130 A C -0.379 177.191 177.584 -0.023 0.000 1.283 130 A CA 0.756 52.753 52.037 -0.068 0.000 0.762 130 A CB -0.504 18.476 19.000 -0.033 0.000 1.135 130 A HN 0.413 nan 8.150 nan 0.000 0.321 131 P HA -0.046 nan 4.420 nan 0.000 0.241 131 P C 0.444 177.867 177.300 0.205 0.000 1.191 131 P CA 0.393 63.565 63.100 0.120 0.000 0.771 131 P CB 0.206 32.055 31.700 0.249 0.000 0.929 132 R N 0.379 120.870 120.500 -0.014 0.000 2.543 132 R HA 0.157 4.467 4.340 -0.050 0.000 0.277 132 R C -0.057 176.365 176.300 0.202 0.000 1.074 132 R CA -0.443 55.659 56.100 0.004 0.000 1.076 132 R CB 0.108 30.286 30.300 -0.204 0.000 0.993 132 R HN 0.052 nan 8.270 nan 0.000 0.459 133 F N 4.806 124.814 119.950 0.097 0.000 2.405 133 F HA 0.172 4.668 4.527 -0.052 0.000 0.358 133 F C -0.274 175.534 175.800 0.014 0.000 1.151 133 F CA -1.051 57.021 58.000 0.120 0.000 1.161 133 F CB 0.036 39.188 39.000 0.254 0.000 1.245 133 F HN 0.298 nan 8.300 nan 0.000 0.545 134 L N 7.880 129.065 121.223 -0.063 0.000 2.433 134 L HA 0.387 4.697 4.340 -0.050 0.000 0.284 134 L C -0.079 176.415 176.870 -0.626 0.000 1.120 134 L CA -0.277 54.382 54.840 -0.303 0.000 0.879 134 L CB 0.193 42.218 42.059 -0.058 0.000 1.232 134 L HN 0.474 nan 8.230 nan 0.000 0.454 135 V N 2.242 121.685 119.914 -0.786 0.000 3.188 135 V HA 0.675 4.765 4.120 -0.050 0.000 0.305 135 V C 0.278 176.024 176.094 -0.580 0.000 1.232 135 V CA -0.490 61.307 62.300 -0.838 0.000 1.043 135 V CB 2.383 33.340 31.823 -1.442 0.000 1.068 135 V HN 0.676 nan 8.190 nan 0.000 0.439 136 G N 1.590 110.160 108.800 -0.383 0.000 2.353 136 G HA2 0.282 4.212 3.960 -0.050 0.000 0.239 136 G HA3 0.282 4.212 3.960 -0.050 0.000 0.239 136 G C 0.163 175.024 174.900 -0.064 0.000 1.295 136 G CA 0.459 45.531 45.100 -0.047 0.000 0.884 136 G HN 0.973 nan 8.290 nan 0.000 0.537 137 T N 3.028 117.685 114.554 0.172 0.000 2.708 137 T HA 0.027 4.347 4.350 -0.050 0.000 0.271 137 T C -0.600 174.396 174.700 0.494 0.000 0.985 137 T CA 0.804 63.037 62.100 0.222 0.000 1.229 137 T CB -0.318 68.685 68.868 0.224 0.000 0.934 137 T HN 0.281 nan 8.240 nan 0.000 0.522 138 Y N 4.247 124.566 120.300 0.032 0.000 2.334 138 Y HA 0.324 4.845 4.550 -0.048 0.000 0.336 138 Y C -1.708 174.124 175.900 -0.113 0.000 0.960 138 Y CA -3.550 54.443 58.100 -0.177 0.000 1.164 138 Y CB 1.150 39.487 38.460 -0.205 0.000 1.155 138 Y HN 0.425 nan 8.280 nan 0.000 0.478 139 P HA -0.182 nan 4.420 nan 0.000 0.215 139 P C 0.391 177.458 177.300 -0.388 0.000 1.157 139 P CA 1.997 64.941 63.100 -0.260 0.000 0.874 139 P CB 0.093 31.548 31.700 -0.409 0.000 0.790 140 W N -1.805 119.536 121.300 0.068 0.000 3.387 140 W HA 0.198 4.829 4.660 -0.049 0.000 0.403 140 W C 1.224 177.696 176.519 -0.078 0.000 1.073 140 W CA -0.161 57.169 57.345 -0.025 0.000 1.866 140 W CB -0.513 28.856 29.460 -0.152 0.000 0.981 140 W HN -0.071 nan 8.180 nan 0.000 0.802 141 M N -0.047 119.616 119.600 0.106 0.000 2.356 141 M HA 0.203 4.653 4.480 -0.050 0.000 0.262 141 M C -0.230 176.159 176.300 0.148 0.000 1.097 141 M CA 0.812 56.175 55.300 0.104 0.000 0.991 141 M CB -0.119 32.564 32.600 0.138 0.000 1.450 141 M HN -0.304 nan 8.290 nan 0.000 0.495 142 T N -0.144 114.468 114.554 0.097 0.000 4.054 142 T HA 0.338 4.658 4.350 -0.050 0.000 0.353 142 T C -0.763 173.976 174.700 0.064 0.000 0.979 142 T CA -0.459 61.706 62.100 0.107 0.000 1.047 142 T CB 1.494 70.417 68.868 0.093 0.000 1.121 142 T HN 0.017 nan 8.240 nan 0.000 0.469 143 S N 2.256 118.025 115.700 0.116 0.000 2.632 143 S HA 0.820 5.260 4.470 -0.050 0.000 0.289 143 S C -1.091 173.622 174.600 0.188 0.000 1.115 143 S CA -0.898 57.419 58.200 0.195 0.000 0.889 143 S CB 1.540 65.015 63.200 0.459 0.000 1.116 143 S HN 0.407 nan 8.310 nan 0.000 0.486 144 L N 2.241 123.600 121.223 0.227 0.000 2.360 144 L HA 0.555 4.864 4.340 -0.050 0.000 0.271 144 L C 0.886 177.913 176.870 0.261 0.000 1.057 144 L CA -0.108 54.861 54.840 0.216 0.000 0.803 144 L CB 1.063 43.221 42.059 0.165 0.000 1.207 144 L HN 0.952 nan 8.230 nan 0.000 0.445 145 T N -0.588 114.112 114.554 0.243 0.000 2.904 145 T HA 0.305 4.624 4.350 -0.050 0.000 0.290 145 T C -1.941 172.889 174.700 0.216 0.000 1.018 145 T CA -1.566 60.685 62.100 0.252 0.000 1.075 145 T CB 0.805 69.819 68.868 0.244 0.000 0.986 145 T HN 0.424 nan 8.240 nan 0.000 0.523 146 P HA -0.157 nan 4.420 nan 0.000 0.217 146 P C 0.792 178.171 177.300 0.133 0.000 1.148 146 P CA 1.433 64.625 63.100 0.153 0.000 0.834 146 P CB -0.128 31.654 31.700 0.136 0.000 0.783 147 D N -2.652 117.830 120.400 0.137 0.000 2.328 147 D HA 0.151 4.761 4.640 -0.050 0.000 0.221 147 D C 1.109 177.508 176.300 0.164 0.000 1.072 147 D CA 0.273 54.349 54.000 0.126 0.000 0.850 147 D CB -1.166 39.695 40.800 0.101 0.000 0.922 147 D HN 0.097 nan 8.370 nan 0.000 0.516 148 G N 0.784 109.708 108.800 0.206 0.000 2.356 148 G HA2 -0.375 3.555 3.960 -0.050 0.000 0.296 148 G HA3 -0.375 3.555 3.960 -0.050 0.000 0.296 148 G C 0.745 175.811 174.900 0.276 0.000 1.022 148 G CA 0.722 46.011 45.100 0.316 0.000 0.961 148 G HN 0.479 nan 8.290 nan 0.000 0.510 149 K N -1.220 119.290 120.400 0.183 0.000 2.425 149 K HA 0.142 4.432 4.320 -0.050 0.000 0.201 149 K C 0.531 177.200 176.600 0.115 0.000 1.128 149 K CA 0.665 57.017 56.287 0.108 0.000 1.000 149 K CB 0.900 33.449 32.500 0.081 0.000 0.961 149 K HN 0.333 nan 8.250 nan 0.000 0.555 150 T N 1.184 115.837 114.554 0.164 0.000 2.893 150 T HA 0.442 4.762 4.350 -0.050 0.000 0.291 150 T C -1.343 173.462 174.700 0.175 0.000 1.028 150 T CA -0.632 61.566 62.100 0.164 0.000 0.995 150 T CB 2.225 71.219 68.868 0.210 0.000 1.051 150 T HN -0.000 nan 8.240 nan 0.000 0.470 151 L N 3.254 124.567 121.223 0.150 0.000 2.333 151 L HA 0.689 4.999 4.340 -0.050 0.000 0.280 151 L C -1.620 175.318 176.870 0.113 0.000 1.004 151 L CA -0.903 54.032 54.840 0.157 0.000 0.820 151 L CB 0.768 42.936 42.059 0.183 0.000 1.247 151 L HN 0.567 nan 8.230 nan 0.000 0.416 152 L N 6.036 127.295 121.223 0.060 0.000 2.325 152 L HA 0.523 4.833 4.340 -0.050 0.000 0.281 152 L C -0.840 176.033 176.870 0.006 0.000 1.004 152 L CA -0.588 54.192 54.840 -0.099 0.000 0.823 152 L CB 1.346 43.221 42.059 -0.308 0.000 1.236 152 L HN 0.533 nan 8.230 nan 0.000 0.415 153 F N 1.722 121.640 119.950 -0.053 0.000 2.546 153 F HA 0.599 5.100 4.527 -0.044 0.000 0.320 153 F C -0.826 175.006 175.800 0.053 0.000 1.076 153 F CA -1.263 56.747 58.000 0.016 0.000 0.928 153 F CB 0.881 39.902 39.000 0.035 0.000 1.189 153 F HN 0.275 nan 8.300 nan 0.000 0.465 154 Y N 2.303 122.691 120.300 0.146 0.000 2.307 154 Y HA 0.436 4.956 4.550 -0.050 0.000 0.324 154 Y C -0.535 175.487 175.900 0.204 0.000 1.238 154 Y CA -0.456 57.678 58.100 0.058 0.000 1.280 154 Y CB 1.197 39.713 38.460 0.093 0.000 1.248 154 Y HN 0.855 nan 8.280 nan 0.000 0.508 155 Q N 5.137 124.424 119.800 -0.855 0.000 2.304 155 Q HA 0.223 4.533 4.340 -0.050 0.000 0.270 155 Q C -1.112 174.251 176.000 -1.062 0.000 1.035 155 Q CA -0.556 54.916 55.803 -0.551 0.000 0.781 155 Q CB 1.195 29.770 28.738 -0.271 0.000 1.261 155 Q HN 0.855 nan 8.270 nan 0.000 0.444 156 F N 2.192 121.669 119.950 -0.789 0.000 2.243 156 F HA 0.336 4.832 4.527 -0.052 0.000 0.287 156 F C 0.490 176.139 175.800 -0.252 0.000 1.067 156 F CA 0.477 58.103 58.000 -0.622 0.000 1.304 156 F CB 0.680 39.160 39.000 -0.867 0.000 1.087 156 F HN 0.453 nan 8.300 nan 0.000 0.513 157 S N 0.633 116.258 115.700 -0.125 0.000 2.578 157 S HA 0.405 4.845 4.470 -0.050 0.000 0.301 157 S C -1.819 172.735 174.600 -0.077 0.000 1.091 157 S CA -1.518 56.594 58.200 -0.148 0.000 1.032 157 S CB 1.332 64.578 63.200 0.076 0.000 1.064 157 S HN 0.117 nan 8.310 nan 0.000 0.508 158 P HA 0.282 nan 4.420 nan 0.000 0.245 158 P C -0.293 176.899 177.300 -0.180 0.000 1.212 158 P CA 0.236 63.273 63.100 -0.105 0.000 0.774 158 P CB 0.025 31.692 31.700 -0.055 0.000 0.999 159 A N 0.200 122.882 122.820 -0.231 0.000 2.597 159 A HA 0.575 4.865 4.320 -0.050 0.000 0.292 159 A C -3.129 174.269 177.584 -0.310 0.000 1.057 159 A CA -1.406 50.477 52.037 -0.256 0.000 0.674 159 A CB 0.681 19.585 19.000 -0.160 0.000 1.278 159 A HN -0.208 nan 8.150 nan 0.000 0.416 160 P HA 0.438 nan 4.420 nan 0.000 0.265 160 P C -0.225 176.912 177.300 -0.271 0.000 1.193 160 P CA 0.767 63.675 63.100 -0.320 0.000 0.765 160 P CB 1.152 32.745 31.700 -0.177 0.000 0.823 161 A N 2.323 124.918 122.820 -0.376 0.000 2.567 161 A HA 0.567 4.857 4.320 -0.050 0.000 0.291 161 A C -1.106 176.288 177.584 -0.317 0.000 1.048 161 A CA -0.425 51.458 52.037 -0.256 0.000 0.661 161 A CB 1.253 20.124 19.000 -0.216 0.000 1.288 161 A HN 0.474 nan 8.150 nan 0.000 0.424 162 V N -0.607 119.147 119.914 -0.267 0.000 2.709 162 V HA 0.953 5.042 4.120 -0.050 0.000 0.308 162 V C 0.165 175.933 176.094 -0.543 0.000 1.062 162 V CA 0.188 62.237 62.300 -0.419 0.000 0.901 162 V CB 1.441 33.057 31.823 -0.345 0.000 1.003 162 V HN 2.021 nan 8.190 nan 0.000 0.425 163 G N 2.988 111.206 108.800 -0.970 0.000 2.377 163 G HA2 0.586 4.516 3.960 -0.050 0.000 0.299 163 G HA3 0.586 4.516 3.960 -0.050 0.000 0.299 163 G C -0.792 173.813 174.900 -0.492 0.000 1.150 163 G CA -0.674 44.008 45.100 -0.697 0.000 0.847 163 G HN 1.105 nan 8.290 nan 0.000 0.501 164 V N 2.029 121.716 119.914 -0.378 0.000 2.394 164 V HA 0.382 4.472 4.120 -0.050 0.000 0.282 164 V C -0.131 175.862 176.094 -0.168 0.000 1.031 164 V CA -0.564 61.559 62.300 -0.296 0.000 0.881 164 V CB 1.439 33.058 31.823 -0.341 0.000 0.982 164 V HN 0.501 nan 8.190 nan 0.000 0.451 165 V N 3.467 123.392 119.914 0.019 0.000 2.409 165 V HA 0.347 4.436 4.120 -0.050 0.000 0.291 165 V C -0.352 175.788 176.094 0.077 0.000 1.020 165 V CA -0.643 61.722 62.300 0.109 0.000 0.848 165 V CB 1.839 33.801 31.823 0.232 0.000 0.990 165 V HN 0.912 nan 8.190 nan 0.000 0.430 166 D N 4.041 124.471 120.400 0.050 0.000 2.393 166 D HA 0.300 4.909 4.640 -0.050 0.000 0.232 166 D C 0.956 177.274 176.300 0.031 0.000 1.192 166 D CA -0.036 53.989 54.000 0.042 0.000 0.882 166 D CB 0.910 41.724 40.800 0.023 0.000 1.038 166 D HN 0.443 nan 8.370 nan 0.000 0.499 167 L N 2.643 123.880 121.223 0.024 0.000 2.093 167 L HA -0.049 4.261 4.340 -0.050 0.000 0.208 167 L C 2.210 179.028 176.870 -0.087 0.000 1.085 167 L CA 0.817 55.635 54.840 -0.038 0.000 0.755 167 L CB -0.257 41.763 42.059 -0.066 0.000 0.904 167 L HN 0.520 nan 8.230 nan 0.000 0.435 168 E N 0.510 120.672 120.200 -0.063 0.000 2.077 168 E HA -0.179 4.141 4.350 -0.050 0.000 0.193 168 E C 1.973 178.547 176.600 -0.044 0.000 0.989 168 E CA 1.249 57.610 56.400 -0.066 0.000 0.800 168 E CB -0.068 29.613 29.700 -0.032 0.000 0.746 168 E HN 0.425 nan 8.360 nan 0.000 0.452 169 G N -0.160 108.628 108.800 -0.021 0.000 3.088 169 G HA2 -0.030 3.899 3.960 -0.050 0.000 0.217 169 G HA3 -0.030 3.899 3.960 -0.050 0.000 0.217 169 G C -0.074 174.822 174.900 -0.007 0.000 1.159 169 G CA -0.035 45.059 45.100 -0.011 0.000 0.760 169 G HN 0.169 nan 8.290 nan 0.000 0.550 170 K N -0.910 119.482 120.400 -0.013 0.000 3.257 170 K HA -0.105 4.185 4.320 -0.050 0.000 0.270 170 K C -0.068 176.550 176.600 0.030 0.000 0.984 170 K CA 0.293 56.578 56.287 -0.003 0.000 0.739 170 K CB -1.649 30.839 32.500 -0.021 0.000 1.351 170 K HN 0.691 nan 8.250 nan 0.000 0.463 171 A N 0.456 123.308 122.820 0.054 0.000 2.604 171 A HA 0.610 4.899 4.320 -0.050 0.000 0.295 171 A C -1.119 176.548 177.584 0.139 0.000 1.067 171 A CA -0.892 51.201 52.037 0.094 0.000 0.683 171 A CB 0.772 19.813 19.000 0.068 0.000 1.281 171 A HN 0.247 nan 8.150 nan 0.000 0.407 172 F N 2.124 122.102 119.950 0.047 0.000 2.538 172 F HA 0.376 4.877 4.527 -0.044 0.000 0.371 172 F C 1.069 176.900 175.800 0.052 0.000 1.087 172 F CA 0.244 58.284 58.000 0.066 0.000 1.250 172 F CB 0.790 39.834 39.000 0.074 0.000 1.110 172 F HN 0.589 nan 8.300 nan 0.000 0.570 173 K N 5.326 125.300 120.400 -0.710 0.000 2.102 173 K HA 0.178 4.468 4.320 -0.050 0.000 0.208 173 K C 0.008 176.128 176.600 -0.800 0.000 1.027 173 K CA 0.721 56.677 56.287 -0.552 0.000 0.958 173 K CB 0.037 32.352 32.500 -0.308 0.000 0.819 173 K HN 0.825 nan 8.250 nan 0.000 0.453 174 R N -1.141 118.709 120.500 -1.082 0.000 2.829 174 R HA 0.320 4.630 4.340 -0.050 0.000 0.283 174 R C -1.043 175.035 176.300 -0.369 0.000 1.013 174 R CA -0.771 54.956 56.100 -0.623 0.000 0.848 174 R CB 0.341 30.489 30.300 -0.253 0.000 1.291 174 R HN -0.180 nan 8.270 nan 0.000 0.496 175 M N 1.498 121.067 119.600 -0.052 0.000 2.264 175 M HA 0.404 4.854 4.480 -0.050 0.000 0.352 175 M C -0.964 175.274 176.300 -0.103 0.000 1.173 175 M CA -1.058 54.217 55.300 -0.043 0.000 1.075 175 M CB 1.061 33.696 32.600 0.058 0.000 1.621 175 M HN 0.454 nan 8.290 nan 0.000 0.457 176 L N 3.205 124.338 121.223 -0.150 0.000 2.296 176 L HA 0.355 4.665 4.340 -0.050 0.000 0.286 176 L C -0.196 176.628 176.870 -0.077 0.000 1.023 176 L CA -0.273 54.505 54.840 -0.104 0.000 0.812 176 L CB 0.974 42.965 42.059 -0.113 0.000 1.223 176 L HN 0.498 nan 8.230 nan 0.000 0.421 177 D N 2.785 123.154 120.400 -0.052 0.000 2.351 177 D HA 0.396 5.005 4.640 -0.050 0.000 0.251 177 D C -0.223 176.056 176.300 -0.035 0.000 1.137 177 D CA 0.169 54.139 54.000 -0.051 0.000 0.879 177 D CB 1.742 42.518 40.800 -0.040 0.000 1.181 177 D HN 0.111 nan 8.370 nan 0.000 0.448 178 V N 3.541 123.433 119.914 -0.037 0.000 3.102 178 V HA 0.397 4.487 4.120 -0.050 0.000 0.312 178 V C -2.073 174.012 176.094 -0.015 0.000 1.135 178 V CA -1.677 60.616 62.300 -0.011 0.000 1.022 178 V CB 2.181 34.029 31.823 0.040 0.000 1.056 178 V HN 0.391 nan 8.190 nan 0.000 0.436 179 P HA 0.163 nan 4.420 nan 0.000 0.282 179 P C -0.678 176.615 177.300 -0.012 0.000 1.286 179 P CA -0.402 62.721 63.100 0.038 0.000 0.777 179 P CB 0.313 32.103 31.700 0.150 0.000 1.184 180 D N 0.225 120.622 120.400 -0.004 0.000 2.662 180 D HA 0.074 4.684 4.640 -0.050 0.000 0.228 180 D C -0.351 175.862 176.300 -0.144 0.000 1.093 180 D CA 0.499 54.458 54.000 -0.068 0.000 1.075 180 D CB -0.993 39.837 40.800 0.051 0.000 1.122 180 D HN 0.172 nan 8.370 nan 0.000 0.475 181 C N 0.986 120.110 119.300 -0.292 0.000 2.719 181 C HA 0.626 5.056 4.460 -0.050 0.000 0.327 181 C C -0.343 174.283 174.990 -0.608 0.000 1.238 181 C CA -0.952 57.934 59.018 -0.220 0.000 1.727 181 C CB 0.863 28.631 27.740 0.046 0.000 2.256 181 C HN 0.360 nan 8.230 nan 0.000 0.489 182 Y N -1.054 119.312 120.300 0.109 0.000 2.545 182 Y HA 0.641 5.161 4.550 -0.051 0.000 0.348 182 Y C 0.052 176.062 175.900 0.184 0.000 1.002 182 Y CA -0.299 57.736 58.100 -0.110 0.000 1.039 182 Y CB 0.669 39.138 38.460 0.016 0.000 1.271 182 Y HN 0.953 nan 8.280 nan 0.000 0.467 183 H N -0.287 118.748 119.070 -0.059 0.000 4.861 183 H HA -0.059 4.467 4.556 -0.049 0.000 0.261 183 H C -1.687 173.517 175.328 -0.207 0.000 0.539 183 H CA 0.144 56.148 56.048 -0.074 0.000 0.738 183 H CB -0.358 29.433 29.762 0.047 0.000 0.876 183 H HN 0.644 nan 8.280 nan 0.000 0.310 184 I N 1.642 121.994 120.570 -0.365 0.000 2.512 184 I HA 0.314 4.454 4.170 -0.050 0.000 0.287 184 I C -0.924 174.838 176.117 -0.592 0.000 1.069 184 I CA -0.277 60.827 61.300 -0.327 0.000 1.056 184 I CB 1.133 38.988 38.000 -0.242 0.000 1.229 184 I HN 0.269 nan 8.210 nan 0.000 0.429 185 F N 6.666 126.674 119.950 0.096 0.000 2.552 185 F HA 0.428 4.926 4.527 -0.049 0.000 0.369 185 F C -2.494 173.378 175.800 0.120 0.000 1.112 185 F CA -2.495 55.333 58.000 -0.286 0.000 1.129 185 F CB 1.014 39.456 39.000 -0.930 0.000 1.360 185 F HN 0.134 nan 8.300 nan 0.000 0.473 186 P HA 0.128 nan 4.420 nan 0.000 0.271 186 P C 0.755 178.335 177.300 0.466 0.000 1.226 186 P CA 0.157 63.551 63.100 0.491 0.000 0.765 186 P CB 0.922 32.871 31.700 0.415 0.000 0.835 187 T N 0.231 115.034 114.554 0.416 0.000 3.010 187 T HA 0.609 4.929 4.350 -0.050 0.000 0.257 187 T C 0.426 175.261 174.700 0.224 0.000 1.020 187 T CA -0.078 62.210 62.100 0.312 0.000 0.938 187 T CB 0.253 69.299 68.868 0.298 0.000 1.049 187 T HN 0.445 nan 8.240 nan 0.000 0.522 188 A N 1.182 124.138 122.820 0.227 0.000 2.586 188 A HA 0.699 4.989 4.320 -0.050 0.000 0.290 188 A C -2.615 175.057 177.584 0.146 0.000 1.086 188 A CA -1.279 50.847 52.037 0.147 0.000 0.665 188 A CB 0.312 19.366 19.000 0.091 0.000 1.279 188 A HN -0.108 nan 8.150 nan 0.000 0.423 189 P HA -0.066 nan 4.420 nan 0.000 0.223 189 P C 0.126 177.399 177.300 -0.045 0.000 1.144 189 P CA 2.006 65.145 63.100 0.065 0.000 0.783 189 P CB 0.182 31.898 31.700 0.027 0.000 0.771 190 D N -4.322 115.971 120.400 -0.179 0.000 2.562 190 D HA 0.077 4.687 4.640 -0.050 0.000 0.246 190 D C -0.383 175.656 176.300 -0.435 0.000 1.347 190 D CA 0.046 53.623 54.000 -0.705 0.000 0.800 190 D CB -0.091 40.352 40.800 -0.594 0.000 1.111 190 D HN -0.119 nan 8.370 nan 0.000 0.508 191 T N 0.809 115.380 114.554 0.028 0.000 2.916 191 T HA 0.616 4.936 4.350 -0.050 0.000 0.298 191 T C -1.088 173.817 174.700 0.342 0.000 1.031 191 T CA -0.659 61.501 62.100 0.100 0.000 0.993 191 T CB 1.601 70.486 68.868 0.028 0.000 1.045 191 T HN 0.187 nan 8.240 nan 0.000 0.454 192 F N 0.662 120.718 119.950 0.176 0.000 2.678 192 F HA 0.865 5.363 4.527 -0.049 0.000 0.308 192 F C -2.297 173.554 175.800 0.086 0.000 1.118 192 F CA -1.815 56.329 58.000 0.239 0.000 0.959 192 F CB 0.776 39.910 39.000 0.223 0.000 1.305 192 F HN 0.384 nan 8.300 nan 0.000 0.443 193 F N 2.289 122.432 119.950 0.322 0.000 2.483 193 F HA 0.835 5.331 4.527 -0.051 0.000 0.329 193 F C 0.053 176.131 175.800 0.463 0.000 1.064 193 F CA -0.957 57.186 58.000 0.238 0.000 0.986 193 F CB 2.139 41.219 39.000 0.132 0.000 1.218 193 F HN 0.434 nan 8.300 nan 0.000 0.484 194 M N 0.766 120.676 119.600 0.517 0.000 2.631 194 M HA 0.308 4.758 4.480 -0.050 0.000 0.288 194 M C -1.221 175.441 176.300 0.604 0.000 1.260 194 M CA -0.733 54.887 55.300 0.533 0.000 0.842 194 M CB 2.885 35.697 32.600 0.352 0.000 1.743 194 M HN 0.585 nan 8.290 nan 0.000 0.461 195 H N 0.657 120.060 119.070 0.556 0.000 2.488 195 H HA 0.497 5.023 4.556 -0.051 0.000 0.322 195 H C -1.516 174.055 175.328 0.405 0.000 1.078 195 H CA -0.731 55.605 56.048 0.479 0.000 1.260 195 H CB 0.985 31.027 29.762 0.467 0.000 1.425 195 H HN 0.764 nan 8.280 nan 0.000 0.471 196 C N 4.649 124.028 119.300 0.131 0.000 2.399 196 C HA 0.254 4.684 4.460 -0.050 0.000 0.348 196 C C 2.039 176.974 174.990 -0.092 0.000 1.183 196 C CA -0.853 58.213 59.018 0.079 0.000 2.023 196 C CB 1.325 29.190 27.740 0.208 0.000 2.361 196 C HN 0.976 nan 8.230 nan 0.000 0.521 197 R N 1.061 121.613 120.500 0.087 0.000 2.105 197 R HA -0.166 4.144 4.340 -0.050 0.000 0.239 197 R C 1.360 177.636 176.300 -0.039 0.000 1.135 197 R CA 2.512 58.645 56.100 0.055 0.000 0.967 197 R CB -0.343 30.053 30.300 0.160 0.000 0.861 197 R HN 0.951 nan 8.270 nan 0.000 0.442 198 D N -1.679 118.695 120.400 -0.044 0.000 2.378 198 D HA 0.016 4.626 4.640 -0.050 0.000 0.227 198 D C 1.093 177.266 176.300 -0.212 0.000 1.012 198 D CA 0.983 54.923 54.000 -0.101 0.000 0.905 198 D CB 0.098 40.843 40.800 -0.092 0.000 0.895 198 D HN 0.438 nan 8.370 nan 0.000 0.532 199 G N -0.530 108.108 108.800 -0.271 0.000 2.176 199 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.232 199 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.232 199 G C 0.456 175.123 174.900 -0.388 0.000 0.986 199 G CA 0.403 45.119 45.100 -0.640 0.000 0.643 199 G HN 0.847 nan 8.290 nan 0.000 0.522 200 S N -0.753 114.939 115.700 -0.013 0.000 2.694 200 S HA 0.876 5.316 4.470 -0.050 0.000 0.278 200 S C -0.193 174.709 174.600 0.503 0.000 1.152 200 S CA -0.590 57.762 58.200 0.252 0.000 1.010 200 S CB 2.210 65.566 63.200 0.259 0.000 1.104 200 S HN 0.941 nan 8.310 nan 0.000 0.547 201 L N 0.182 121.722 121.223 0.529 0.000 2.333 201 L HA 0.809 5.119 4.340 -0.050 0.000 0.269 201 L C -0.360 176.671 176.870 0.269 0.000 1.010 201 L CA -0.531 54.608 54.840 0.499 0.000 0.818 201 L CB 1.712 44.065 42.059 0.489 0.000 1.306 201 L HN 1.032 nan 8.230 nan 0.000 0.430 202 A N 3.245 126.151 122.820 0.143 0.000 2.331 202 A HA 0.612 4.902 4.320 -0.050 0.000 0.320 202 A C -0.878 176.497 177.584 -0.347 0.000 1.138 202 A CA -0.647 51.263 52.037 -0.212 0.000 0.790 202 A CB 0.780 19.623 19.000 -0.263 0.000 1.206 202 A HN 0.600 nan 8.150 nan 0.000 0.470 203 K N 2.578 122.644 120.400 -0.556 0.000 2.240 203 K HA 0.584 4.874 4.320 -0.050 0.000 0.271 203 K C -1.459 174.715 176.600 -0.710 0.000 1.018 203 K CA -0.311 55.377 56.287 -0.997 0.000 0.874 203 K CB 1.100 33.068 32.500 -0.886 0.000 1.098 203 K HN 0.430 nan 8.250 nan 0.000 0.458 204 V N 3.213 122.605 119.914 -0.869 0.000 2.409 204 V HA 0.563 4.653 4.120 -0.050 0.000 0.291 204 V C -0.538 175.240 176.094 -0.526 0.000 1.020 204 V CA -0.926 60.929 62.300 -0.742 0.000 0.848 204 V CB 1.277 32.409 31.823 -1.150 0.000 0.990 204 V HN 0.891 nan 8.190 nan 0.000 0.430 205 A N 5.974 128.644 122.820 -0.249 0.000 2.304 205 A HA 0.940 5.230 4.320 -0.050 0.000 0.314 205 A C -0.878 176.703 177.584 -0.004 0.000 1.187 205 A CA -0.417 51.534 52.037 -0.144 0.000 0.810 205 A CB 0.670 19.575 19.000 -0.158 0.000 1.183 205 A HN 0.960 nan 8.150 nan 0.000 0.487 206 F N 1.088 120.996 119.950 -0.070 0.000 2.551 206 F HA 0.858 5.355 4.527 -0.049 0.000 0.316 206 F C 0.415 176.207 175.800 -0.013 0.000 1.089 206 F CA -0.753 57.229 58.000 -0.030 0.000 0.915 206 F CB 0.992 40.001 39.000 0.015 0.000 1.186 206 F HN 0.646 nan 8.300 nan 0.000 0.456 207 G N 0.340 109.161 108.800 0.036 0.000 2.695 207 G HA2 0.324 4.254 3.960 -0.050 0.000 0.213 207 G HA3 0.324 4.254 3.960 -0.050 0.000 0.213 207 G C 0.216 175.165 174.900 0.081 0.000 1.406 207 G CA 0.086 45.171 45.100 -0.026 0.000 1.049 207 G HN 0.829 nan 8.290 nan 0.000 0.573 208 T N -0.605 113.975 114.554 0.043 0.000 3.067 208 T HA 0.208 4.528 4.350 -0.050 0.000 0.257 208 T C 0.468 175.194 174.700 0.044 0.000 1.105 208 T CA 1.263 63.396 62.100 0.055 0.000 1.104 208 T CB -0.403 68.478 68.868 0.022 0.000 0.925 208 T HN 0.679 nan 8.240 nan 0.000 0.498 209 E N -1.339 118.884 120.200 0.039 0.000 2.437 209 E HA 0.538 4.858 4.350 -0.050 0.000 0.280 209 E C -0.241 176.374 176.600 0.025 0.000 1.044 209 E CA -0.932 55.483 56.400 0.024 0.000 0.826 209 E CB 0.947 30.654 29.700 0.011 0.000 1.358 209 E HN 0.199 nan 8.360 nan 0.000 0.459 210 G N 0.417 109.227 108.800 0.017 0.000 2.730 210 G HA2 -0.140 3.790 3.960 -0.050 0.000 0.686 210 G HA3 -0.140 3.790 3.960 -0.050 0.000 0.686 210 G C -0.378 174.533 174.900 0.018 0.000 1.343 210 G CA -0.416 44.691 45.100 0.013 0.000 0.826 210 G HN 0.614 nan 8.290 nan 0.000 0.582 211 T N 3.916 118.476 114.554 0.009 0.000 2.902 211 T HA 0.448 4.768 4.350 -0.050 0.000 0.301 211 T C -0.937 173.770 174.700 0.012 0.000 1.012 211 T CA 0.486 62.590 62.100 0.007 0.000 1.151 211 T CB 0.821 69.688 68.868 -0.002 0.000 0.946 211 T HN 0.713 nan 8.240 nan 0.000 0.542 212 P HA 0.163 nan 4.420 nan 0.000 0.275 212 P C -0.415 176.872 177.300 -0.022 0.000 1.228 212 P CA -0.479 62.637 63.100 0.026 0.000 0.786 212 P CB 0.768 32.499 31.700 0.052 0.000 0.927 213 E N 2.549 122.723 120.200 -0.043 0.000 2.180 213 E HA 0.269 4.589 4.350 -0.050 0.000 0.283 213 E C -0.653 175.878 176.600 -0.115 0.000 1.061 213 E CA -0.420 55.940 56.400 -0.066 0.000 0.861 213 E CB 0.085 29.746 29.700 -0.066 0.000 1.056 213 E HN 0.362 nan 8.360 nan 0.000 0.407 214 I N 4.136 124.643 120.570 -0.104 0.000 2.404 214 I HA 0.310 4.450 4.170 -0.050 0.000 0.293 214 I C -0.237 175.809 176.117 -0.120 0.000 0.992 214 I CA -0.704 60.501 61.300 -0.158 0.000 1.149 214 I CB 2.010 39.928 38.000 -0.138 0.000 1.315 214 I HN 0.504 nan 8.210 nan 0.000 0.446 215 T N 0.794 115.239 114.554 -0.182 0.000 2.952 215 T HA 0.472 4.792 4.350 -0.050 0.000 0.305 215 T C -0.728 173.890 174.700 -0.138 0.000 1.064 215 T CA -0.878 61.173 62.100 -0.082 0.000 1.008 215 T CB 1.515 70.351 68.868 -0.053 0.000 1.078 215 T HN 0.401 nan 8.240 nan 0.000 0.459 216 H N 1.539 120.617 119.070 0.014 0.000 2.472 216 H HA 0.556 5.081 4.556 -0.050 0.000 0.335 216 H C 0.870 176.264 175.328 0.110 0.000 1.136 216 H CA -0.432 55.655 56.048 0.064 0.000 1.264 216 H CB 2.055 31.850 29.762 0.054 0.000 1.486 216 H HN 0.944 nan 8.280 nan 0.000 0.517 217 T N -0.781 113.952 114.554 0.298 0.000 2.867 217 T HA 0.209 4.529 4.350 -0.050 0.000 0.286 217 T C 0.343 175.203 174.700 0.268 0.000 1.022 217 T CA -1.083 61.206 62.100 0.316 0.000 0.933 217 T CB 0.741 69.894 68.868 0.475 0.000 1.280 217 T HN 0.694 nan 8.240 nan 0.000 0.566 218 E N 0.015 120.358 120.200 0.238 0.000 2.392 218 E HA 0.411 4.731 4.350 -0.050 0.000 0.259 218 E C -0.708 175.906 176.600 0.023 0.000 1.108 218 E CA -1.060 55.390 56.400 0.083 0.000 0.916 218 E CB 0.340 30.055 29.700 0.024 0.000 0.989 218 E HN 0.363 nan 8.360 nan 0.000 0.432 219 V N 3.325 123.203 119.914 -0.061 0.000 2.421 219 V HA -0.062 4.028 4.120 -0.050 0.000 0.271 219 V C 0.287 176.229 176.094 -0.253 0.000 1.031 219 V CA 0.012 62.213 62.300 -0.165 0.000 1.032 219 V CB -1.003 30.688 31.823 -0.220 0.000 1.009 219 V HN 0.725 nan 8.190 nan 0.000 0.477 220 F N 3.537 123.202 119.950 -0.474 0.000 2.732 220 F HA 0.416 4.913 4.527 -0.051 0.000 0.303 220 F C 0.530 176.130 175.800 -0.333 0.000 1.110 220 F CA -0.609 57.061 58.000 -0.550 0.000 1.355 220 F CB -0.697 37.753 39.000 -0.917 0.000 1.081 220 F HN 0.685 nan 8.300 nan 0.000 0.565 221 H N -1.956 116.697 119.070 -0.695 0.000 3.085 221 H HA 0.555 5.081 4.556 -0.051 0.000 0.356 221 H C -3.338 171.753 175.328 -0.395 0.000 1.178 221 H CA -2.482 53.224 56.048 -0.569 0.000 1.214 221 H CB 0.588 29.785 29.762 -0.943 0.000 1.881 221 H HN -0.178 nan 8.280 nan 0.000 0.538 222 P HA -0.038 nan 4.420 nan 0.000 0.269 222 P C 0.378 177.580 177.300 -0.163 0.000 1.217 222 P CA -0.094 62.902 63.100 -0.173 0.000 0.783 222 P CB 1.281 32.903 31.700 -0.130 0.000 0.898 223 E N 0.361 120.463 120.200 -0.162 0.000 2.409 223 E HA -0.167 4.153 4.350 -0.050 0.000 0.198 223 E C 0.338 176.835 176.600 -0.171 0.000 1.024 223 E CA 0.814 57.142 56.400 -0.119 0.000 0.861 223 E CB 0.036 29.693 29.700 -0.073 0.000 0.788 223 E HN 0.442 nan 8.360 nan 0.000 0.521 224 D N -0.227 119.998 120.400 -0.292 0.000 2.501 224 D HA 0.059 4.669 4.640 -0.050 0.000 0.226 224 D C -0.314 175.442 176.300 -0.907 0.000 1.198 224 D CA -0.166 53.512 54.000 -0.538 0.000 0.830 224 D CB -0.056 40.599 40.800 -0.242 0.000 1.014 224 D HN 0.003 nan 8.370 nan 0.000 0.496 225 E N 0.292 120.024 120.200 -0.781 0.000 2.155 225 E HA 0.304 4.624 4.350 -0.050 0.000 0.264 225 E C -1.169 174.950 176.600 -0.803 0.000 0.886 225 E CA -0.755 55.251 56.400 -0.657 0.000 0.752 225 E CB 0.858 30.385 29.700 -0.287 0.000 1.133 225 E HN -0.079 nan 8.360 nan 0.000 0.414 226 F N 4.142 123.829 119.950 -0.438 0.000 2.361 226 F HA 0.293 4.790 4.527 -0.050 0.000 0.364 226 F C -0.272 175.175 175.800 -0.588 0.000 1.120 226 F CA -0.956 56.662 58.000 -0.636 0.000 1.102 226 F CB 0.460 38.792 39.000 -1.115 0.000 1.183 226 F HN 0.310 nan 8.300 nan 0.000 0.476 227 L N 5.423 126.447 121.223 -0.332 0.000 2.283 227 L HA 0.328 4.637 4.340 -0.050 0.000 0.287 227 L C 0.589 177.571 176.870 0.187 0.000 1.073 227 L CA -0.436 54.244 54.840 -0.266 0.000 0.822 227 L CB -0.031 41.373 42.059 -1.092 0.000 1.186 227 L HN 0.498 nan 8.230 nan 0.000 0.436 228 I N 0.038 120.820 120.570 0.354 0.000 3.058 228 I HA -0.088 4.052 4.170 -0.050 0.000 0.299 228 I C 0.921 177.226 176.117 0.313 0.000 1.238 228 I CA 0.244 61.769 61.300 0.374 0.000 1.423 228 I CB 0.465 38.661 38.000 0.327 0.000 1.330 228 I HN 0.565 nan 8.210 nan 0.000 0.589 229 N N 1.955 120.704 118.700 0.082 0.000 2.521 229 N HA -0.049 4.661 4.740 -0.050 0.000 0.188 229 N C -0.300 174.844 175.510 -0.611 0.000 1.146 229 N CA 0.782 53.641 53.050 -0.318 0.000 0.893 229 N CB -0.350 37.568 38.487 -0.949 0.000 0.975 229 N HN 0.667 nan 8.380 nan 0.000 0.451 230 H N -0.032 118.874 119.070 -0.274 0.000 2.317 230 H HA 0.277 4.802 4.556 -0.051 0.000 0.231 230 H C -2.181 173.041 175.328 -0.177 0.000 1.442 230 H CA -1.551 54.368 56.048 -0.215 0.000 1.336 230 H CB 0.772 30.391 29.762 -0.238 0.000 1.533 230 H HN 0.147 nan 8.280 nan 0.000 0.522 231 P HA 0.301 nan 4.420 nan 0.000 0.279 231 P C -0.422 176.816 177.300 -0.103 0.000 1.252 231 P CA -0.596 62.195 63.100 -0.514 0.000 0.811 231 P CB 1.641 32.394 31.700 -1.579 0.000 1.035 232 A N 2.093 124.886 122.820 -0.045 0.000 2.290 232 A HA 0.477 4.767 4.320 -0.050 0.000 0.310 232 A C -1.339 176.273 177.584 0.046 0.000 1.202 232 A CA -0.346 51.781 52.037 0.150 0.000 0.837 232 A CB 0.060 19.170 19.000 0.184 0.000 1.139 232 A HN 0.583 nan 8.150 nan 0.000 0.509 233 Y N 2.353 122.648 120.300 -0.009 0.000 2.329 233 Y HA 0.510 5.029 4.550 -0.051 0.000 0.328 233 Y C -0.159 175.724 175.900 -0.028 0.000 0.992 233 Y CA -0.977 56.931 58.100 -0.320 0.000 1.151 233 Y CB 1.880 39.747 38.460 -0.989 0.000 1.150 233 Y HN 0.519 nan 8.280 nan 0.000 0.450 234 S N 5.978 121.443 115.700 -0.391 0.000 2.464 234 S HA 0.136 4.575 4.470 -0.050 0.000 0.313 234 S C 1.067 175.269 174.600 -0.664 0.000 1.078 234 S CA -0.332 57.692 58.200 -0.293 0.000 1.096 234 S CB 0.504 63.768 63.200 0.106 0.000 1.032 234 S HN 1.005 nan 8.310 nan 0.000 0.498 235 Q N 4.554 123.852 119.800 -0.836 0.000 2.112 235 Q HA -0.184 4.125 4.340 -0.050 0.000 0.206 235 Q C 1.672 177.548 176.000 -0.208 0.000 0.987 235 Q CA 1.774 57.203 55.803 -0.623 0.000 0.858 235 Q CB -0.018 28.586 28.738 -0.224 0.000 0.905 235 Q HN 0.708 nan 8.270 nan 0.000 0.420 236 K N -0.298 120.029 120.400 -0.121 0.000 2.009 236 K HA -0.125 4.165 4.320 -0.050 0.000 0.210 236 K C 1.790 178.369 176.600 -0.036 0.000 1.049 236 K CA 1.339 57.600 56.287 -0.043 0.000 0.929 236 K CB -0.177 32.310 32.500 -0.023 0.000 0.714 236 K HN 0.244 nan 8.250 nan 0.000 0.440 237 A N 0.482 123.282 122.820 -0.034 0.000 2.259 237 A HA 0.189 4.479 4.320 -0.050 0.000 0.208 237 A C 1.206 178.766 177.584 -0.041 0.000 1.201 237 A CA 0.619 52.657 52.037 0.001 0.000 0.824 237 A CB -0.498 18.560 19.000 0.096 0.000 0.838 237 A HN 0.458 nan 8.150 nan 0.000 0.485 238 G N -0.223 108.527 108.800 -0.083 0.000 2.402 238 G HA2 -0.319 3.611 3.960 -0.050 0.000 0.300 238 G HA3 -0.319 3.611 3.960 -0.050 0.000 0.300 238 G C 0.329 175.192 174.900 -0.061 0.000 0.987 238 G CA 0.878 45.957 45.100 -0.036 0.000 0.881 238 G HN 0.706 nan 8.290 nan 0.000 0.512 239 R N -0.342 120.080 120.500 -0.129 0.000 2.265 239 R HA 0.679 4.988 4.340 -0.050 0.000 0.319 239 R C -0.292 175.874 176.300 -0.224 0.000 1.006 239 R CA -1.033 54.917 56.100 -0.250 0.000 0.880 239 R CB 0.644 30.669 30.300 -0.458 0.000 1.077 239 R HN 0.246 nan 8.270 nan 0.000 0.454 240 L N 5.556 126.607 121.223 -0.288 0.000 2.316 240 L HA 0.481 4.791 4.340 -0.050 0.000 0.280 240 L C -1.193 175.503 176.870 -0.291 0.000 1.006 240 L CA -0.965 53.664 54.840 -0.352 0.000 0.836 240 L CB 1.581 43.300 42.059 -0.567 0.000 1.221 240 L HN 0.423 nan 8.230 nan 0.000 0.418 241 V N 4.633 124.393 119.914 -0.256 0.000 2.333 241 V HA 0.300 4.390 4.120 -0.050 0.000 0.274 241 V C -0.729 175.348 176.094 -0.029 0.000 1.028 241 V CA -0.419 61.807 62.300 -0.122 0.000 0.851 241 V CB 1.341 33.104 31.823 -0.100 0.000 1.000 241 V HN 0.635 nan 8.190 nan 0.000 0.456 242 W N 8.479 129.741 121.300 -0.062 0.000 2.453 242 W HA 0.497 5.127 4.660 -0.050 0.000 0.310 242 W C -2.893 173.650 176.519 0.040 0.000 1.000 242 W CA -2.763 54.563 57.345 -0.032 0.000 1.367 242 W CB 2.277 31.688 29.460 -0.082 0.000 1.269 242 W HN 0.418 nan 8.180 nan 0.000 0.418 243 P HA 0.297 nan 4.420 nan 0.000 0.276 243 P C 0.028 177.483 177.300 0.258 0.000 1.252 243 P CA 0.277 63.532 63.100 0.258 0.000 0.802 243 P CB 1.389 33.211 31.700 0.202 0.000 1.035 244 T N -2.271 112.378 114.554 0.159 0.000 2.938 244 T HA 0.309 4.629 4.350 -0.050 0.000 0.285 244 T C 0.797 175.619 174.700 0.203 0.000 1.028 244 T CA -0.300 61.853 62.100 0.088 0.000 1.005 244 T CB 0.172 69.028 68.868 -0.020 0.000 1.157 244 T HN 0.137 nan 8.240 nan 0.000 0.550 245 Y N 1.187 121.500 120.300 0.022 0.000 2.193 245 Y HA -0.103 4.416 4.550 -0.051 0.000 0.285 245 Y C 3.139 179.027 175.900 -0.021 0.000 1.166 245 Y CA 1.881 59.971 58.100 -0.018 0.000 1.181 245 Y CB -1.562 36.839 38.460 -0.099 0.000 0.976 245 Y HN 0.914 nan 8.280 nan 0.000 0.520 246 T N -3.938 110.696 114.554 0.134 0.000 3.113 246 T HA 0.315 4.635 4.350 -0.050 0.000 0.256 246 T C 1.786 176.523 174.700 0.062 0.000 1.131 246 T CA 0.852 62.989 62.100 0.063 0.000 1.074 246 T CB -0.233 68.645 68.868 0.016 0.000 0.944 246 T HN 0.480 nan 8.240 nan 0.000 0.516 247 G N 1.130 109.979 108.800 0.081 0.000 2.179 247 G HA2 -0.236 3.694 3.960 -0.050 0.000 0.220 247 G HA3 -0.236 3.694 3.960 -0.050 0.000 0.220 247 G C -0.016 174.904 174.900 0.034 0.000 0.990 247 G CA 0.034 45.176 45.100 0.070 0.000 0.646 247 G HN 0.816 nan 8.290 nan 0.000 0.517 248 K N 0.754 121.158 120.400 0.006 0.000 2.401 248 K HA 0.487 4.777 4.320 -0.050 0.000 0.278 248 K C -0.008 176.568 176.600 -0.041 0.000 1.018 248 K CA -0.100 56.155 56.287 -0.054 0.000 0.981 248 K CB 0.076 32.515 32.500 -0.101 0.000 0.933 248 K HN 0.264 nan 8.250 nan 0.000 0.477 249 I N 5.209 125.733 120.570 -0.077 0.000 2.382 249 I HA 0.161 4.301 4.170 -0.050 0.000 0.286 249 I C -0.150 175.926 176.117 -0.068 0.000 1.002 249 I CA -0.810 60.482 61.300 -0.014 0.000 1.135 249 I CB 1.210 39.222 38.000 0.021 0.000 1.288 249 I HN 0.569 nan 8.210 nan 0.000 0.448 250 H N 6.269 125.392 119.070 0.088 0.000 2.548 250 H HA 0.385 4.911 4.556 -0.050 0.000 0.331 250 H C -0.605 174.766 175.328 0.073 0.000 1.093 250 H CA -0.158 55.959 56.048 0.116 0.000 1.367 250 H CB 1.629 31.528 29.762 0.228 0.000 1.455 250 H HN 0.500 nan 8.280 nan 0.000 0.519 251 Q N 2.783 122.660 119.800 0.129 0.000 2.340 251 Q HA 0.393 4.703 4.340 -0.050 0.000 0.268 251 Q C -0.892 175.069 176.000 -0.065 0.000 1.031 251 Q CA -1.011 54.789 55.803 -0.006 0.000 0.804 251 Q CB 2.416 31.123 28.738 -0.051 0.000 1.286 251 Q HN 0.428 nan 8.270 nan 0.000 0.448 252 I N 1.432 121.878 120.570 -0.207 0.000 2.436 252 I HA 0.172 4.312 4.170 -0.050 0.000 0.289 252 I C -0.611 175.277 176.117 -0.381 0.000 1.010 252 I CA -0.585 60.486 61.300 -0.382 0.000 1.098 252 I CB 1.761 39.425 38.000 -0.559 0.000 1.266 252 I HN 0.411 nan 8.210 nan 0.000 0.434 253 D N 5.793 125.969 120.400 -0.373 0.000 2.317 253 D HA 0.370 4.980 4.640 -0.050 0.000 0.234 253 D C -0.090 175.998 176.300 -0.353 0.000 1.112 253 D CA -0.140 53.684 54.000 -0.292 0.000 0.840 253 D CB 1.122 41.800 40.800 -0.203 0.000 1.078 253 D HN 0.270 nan 8.370 nan 0.000 0.486 254 L N 3.158 124.189 121.223 -0.321 0.000 2.818 254 L HA 0.137 4.447 4.340 -0.050 0.000 0.243 254 L C 2.030 178.788 176.870 -0.186 0.000 1.185 254 L CA 0.254 54.876 54.840 -0.363 0.000 0.988 254 L CB -0.558 41.228 42.059 -0.454 0.000 1.292 254 L HN 0.508 nan 8.230 nan 0.000 0.519 255 S N -1.331 114.291 115.700 -0.131 0.000 2.356 255 S HA -0.162 4.277 4.470 -0.050 0.000 0.223 255 S C 1.860 176.429 174.600 -0.052 0.000 1.032 255 S CA 1.265 59.424 58.200 -0.067 0.000 1.005 255 S CB -0.690 62.477 63.200 -0.054 0.000 0.867 255 S HN 0.497 nan 8.310 nan 0.000 0.449 256 S N 0.911 116.568 115.700 -0.071 0.000 2.595 256 S HA 0.368 4.808 4.470 -0.050 0.000 0.235 256 S C 1.686 176.270 174.600 -0.026 0.000 0.974 256 S CA 0.503 58.674 58.200 -0.047 0.000 0.942 256 S CB -0.909 62.256 63.200 -0.059 0.000 0.766 256 S HN 1.387 nan 8.310 nan 0.000 0.536 257 G N 0.569 109.356 108.800 -0.022 0.000 2.225 257 G HA2 -0.211 3.719 3.960 -0.050 0.000 0.254 257 G HA3 -0.211 3.719 3.960 -0.050 0.000 0.254 257 G C -0.352 174.606 174.900 0.098 0.000 0.988 257 G CA 0.342 45.470 45.100 0.047 0.000 0.625 257 G HN 0.567 nan 8.290 nan 0.000 0.527 258 D N 0.097 120.492 120.400 -0.008 0.000 2.601 258 D HA 0.621 5.231 4.640 -0.050 0.000 0.230 258 D C 0.297 176.462 176.300 -0.225 0.000 1.106 258 D CA 0.334 54.339 54.000 0.008 0.000 0.873 258 D CB 1.645 42.458 40.800 0.021 0.000 1.515 258 D HN 0.615 nan 8.370 nan 0.000 0.468 259 A N 1.708 124.350 122.820 -0.296 0.000 2.491 259 A HA 0.200 4.489 4.320 -0.050 0.000 0.261 259 A C 0.219 177.444 177.584 -0.599 0.000 1.101 259 A CA 0.297 51.967 52.037 -0.612 0.000 0.772 259 A CB 0.079 18.662 19.000 -0.695 0.000 1.043 259 A HN 0.385 nan 8.150 nan 0.000 0.501 260 K N 3.647 123.679 120.400 -0.612 0.000 2.507 260 K HA 0.457 4.747 4.320 -0.050 0.000 0.253 260 K C -1.640 174.679 176.600 -0.469 0.000 0.969 260 K CA -0.428 55.619 56.287 -0.400 0.000 0.908 260 K CB 0.451 32.819 32.500 -0.220 0.000 1.127 260 K HN 0.503 nan 8.250 nan 0.000 0.437 261 F N 5.012 124.896 119.950 -0.111 0.000 2.466 261 F HA 0.162 4.659 4.527 -0.051 0.000 0.363 261 F C 0.370 176.134 175.800 -0.061 0.000 1.109 261 F CA -0.527 57.409 58.000 -0.106 0.000 1.161 261 F CB 0.195 39.155 39.000 -0.067 0.000 1.117 261 F HN 0.309 nan 8.300 nan 0.000 0.539 262 L N 5.432 126.691 121.223 0.060 0.000 2.476 262 L HA 0.322 4.632 4.340 -0.050 0.000 0.255 262 L C -1.866 175.041 176.870 0.061 0.000 1.218 262 L CA -1.699 53.161 54.840 0.032 0.000 0.819 262 L CB -0.452 41.597 42.059 -0.016 0.000 1.119 262 L HN 0.366 nan 8.230 nan 0.000 0.485 263 P HA 0.188 nan 4.420 nan 0.000 0.267 263 P C -0.872 176.425 177.300 -0.005 0.000 1.205 263 P CA -0.270 62.840 63.100 0.016 0.000 0.765 263 P CB 0.587 32.288 31.700 0.001 0.000 0.828 264 A N 3.173 125.976 122.820 -0.028 0.000 2.448 264 A HA 0.404 4.694 4.320 -0.050 0.000 0.239 264 A C -0.099 177.432 177.584 -0.087 0.000 1.080 264 A CA 0.195 52.170 52.037 -0.104 0.000 0.779 264 A CB 0.098 18.969 19.000 -0.214 0.000 1.026 264 A HN 0.397 nan 8.150 nan 0.000 0.499 265 V N 0.508 120.362 119.914 -0.100 0.000 2.971 265 V HA 0.425 4.515 4.120 -0.050 0.000 0.309 265 V C -0.704 175.346 176.094 -0.074 0.000 1.130 265 V CA -0.671 61.587 62.300 -0.070 0.000 0.964 265 V CB 2.043 33.838 31.823 -0.046 0.000 1.029 265 V HN 0.954 nan 8.190 nan 0.000 0.427 266 E N 1.528 121.691 120.200 -0.062 0.000 2.109 266 E HA 0.666 4.986 4.350 -0.050 0.000 0.278 266 E C 0.650 177.223 176.600 -0.045 0.000 0.954 266 E CA 0.189 56.557 56.400 -0.054 0.000 0.779 266 E CB 1.653 31.321 29.700 -0.054 0.000 1.093 266 E HN 0.794 nan 8.360 nan 0.000 0.401 267 A N 5.195 127.998 122.820 -0.029 0.000 2.066 267 A HA 0.104 4.393 4.320 -0.050 0.000 0.218 267 A C 0.482 178.040 177.584 -0.043 0.000 1.157 267 A CA 0.566 52.586 52.037 -0.027 0.000 0.670 267 A CB -0.009 18.995 19.000 0.007 0.000 0.804 267 A HN 0.555 nan 8.150 nan 0.000 0.453 268 L N 0.794 121.996 121.223 -0.035 0.000 2.317 268 L HA 0.327 4.637 4.340 -0.050 0.000 0.281 268 L C 0.807 177.628 176.870 -0.083 0.000 1.024 268 L CA -0.727 54.078 54.840 -0.059 0.000 0.810 268 L CB 1.852 43.914 42.059 0.005 0.000 1.240 268 L HN 0.317 nan 8.230 nan 0.000 0.427 269 T N -1.915 112.559 114.554 -0.134 0.000 2.802 269 T HA 0.055 4.375 4.350 -0.050 0.000 0.305 269 T C 1.067 175.712 174.700 -0.091 0.000 1.053 269 T CA -0.586 61.442 62.100 -0.121 0.000 1.058 269 T CB 0.957 69.730 68.868 -0.158 0.000 0.988 269 T HN 0.564 nan 8.240 nan 0.000 0.539 270 E N 1.344 121.500 120.200 -0.072 0.000 2.085 270 E HA -0.161 4.158 4.350 -0.050 0.000 0.194 270 E C 2.476 179.048 176.600 -0.048 0.000 0.994 270 E CA 1.671 58.041 56.400 -0.050 0.000 0.801 270 E CB -1.042 28.631 29.700 -0.044 0.000 0.743 270 E HN 0.859 nan 8.360 nan 0.000 0.453 271 A N 1.527 124.305 122.820 -0.070 0.000 1.902 271 A HA -0.219 4.071 4.320 -0.050 0.000 0.217 271 A C 2.073 179.616 177.584 -0.067 0.000 1.181 271 A CA 1.604 53.601 52.037 -0.067 0.000 0.623 271 A CB -0.446 18.500 19.000 -0.090 0.000 0.818 271 A HN 0.243 nan 8.150 nan 0.000 0.443 272 E N -0.285 119.831 120.200 -0.140 0.000 2.051 272 E HA -0.177 4.142 4.350 -0.050 0.000 0.192 272 E C 2.173 178.836 176.600 0.104 0.000 0.991 272 E CA 1.115 57.410 56.400 -0.174 0.000 0.799 272 E CB -0.237 29.215 29.700 -0.413 0.000 0.748 272 E HN 0.528 nan 8.360 nan 0.000 0.449 273 R N 0.488 121.019 120.500 0.052 0.000 2.237 273 R HA -0.016 4.294 4.340 -0.050 0.000 0.219 273 R C 2.124 178.463 176.300 0.065 0.000 1.080 273 R CA 0.851 56.996 56.100 0.076 0.000 0.995 273 R CB -0.169 30.148 30.300 0.028 0.000 0.875 273 R HN 0.104 nan 8.270 nan 0.000 0.462 274 A N 1.349 124.201 122.820 0.052 0.000 1.930 274 A HA -0.083 4.207 4.320 -0.050 0.000 0.215 274 A C 1.296 178.920 177.584 0.067 0.000 1.176 274 A CA 0.990 53.052 52.037 0.042 0.000 0.632 274 A CB 0.081 19.093 19.000 0.020 0.000 0.819 274 A HN 0.076 nan 8.150 nan 0.000 0.445 275 D N -0.798 119.675 120.400 0.122 0.000 2.340 275 D HA 0.257 4.867 4.640 -0.050 0.000 0.220 275 D C 1.092 177.467 176.300 0.125 0.000 1.039 275 D CA 1.040 55.129 54.000 0.149 0.000 0.866 275 D CB 0.150 41.092 40.800 0.236 0.000 0.913 275 D HN 0.582 nan 8.370 nan 0.000 0.523 276 G N 0.794 109.661 108.800 0.112 0.000 2.140 276 G HA2 -0.234 3.696 3.960 -0.050 0.000 0.211 276 G HA3 -0.234 3.696 3.960 -0.050 0.000 0.211 276 G C -0.396 174.482 174.900 -0.037 0.000 1.013 276 G CA -0.629 44.482 45.100 0.018 0.000 0.705 276 G HN 0.108 nan 8.290 nan 0.000 0.508 277 W N 0.189 121.450 121.300 -0.064 0.000 2.272 277 W HA 0.803 5.433 4.660 -0.050 0.000 0.318 277 W C 0.980 177.469 176.519 -0.049 0.000 1.255 277 W CA -0.241 57.058 57.345 -0.076 0.000 1.200 277 W CB 0.734 30.128 29.460 -0.110 0.000 1.170 277 W HN 0.240 nan 8.180 nan 0.000 0.549 278 R N 3.032 123.598 120.500 0.110 0.000 2.710 278 R HA 0.349 4.659 4.340 -0.050 0.000 0.270 278 R C -2.547 173.811 176.300 0.096 0.000 1.021 278 R CA -1.869 54.281 56.100 0.084 0.000 0.889 278 R CB 2.308 32.614 30.300 0.011 0.000 1.243 278 R HN 0.126 nan 8.270 nan 0.000 0.464 279 P HA 0.311 nan 4.420 nan 0.000 0.274 279 P C -0.661 176.699 177.300 0.099 0.000 1.256 279 P CA -0.210 62.966 63.100 0.127 0.000 0.795 279 P CB 1.071 32.857 31.700 0.142 0.000 1.038 280 G N -1.923 106.944 108.800 0.111 0.000 2.596 280 G HA2 0.560 4.490 3.960 -0.050 0.000 0.296 280 G HA3 0.560 4.490 3.960 -0.050 0.000 0.296 280 G C -0.762 174.205 174.900 0.112 0.000 1.513 280 G CA 0.142 45.300 45.100 0.096 0.000 0.851 280 G HN 0.826 nan 8.290 nan 0.000 0.548 281 G N -0.242 108.630 108.800 0.120 0.000 2.247 281 G HA2 0.115 4.045 3.960 -0.050 0.000 0.229 281 G HA3 0.115 4.045 3.960 -0.050 0.000 0.229 281 G C 0.306 175.330 174.900 0.207 0.000 1.345 281 G CA 0.423 45.614 45.100 0.152 0.000 1.100 281 G HN 1.135 nan 8.290 nan 0.000 0.473 282 W N 0.228 121.469 121.300 -0.099 0.000 3.798 282 W HA 0.321 4.950 4.660 -0.052 0.000 0.219 282 W C 0.604 176.845 176.519 -0.464 0.000 1.353 282 W CA 0.564 57.718 57.345 -0.318 0.000 2.514 282 W CB 0.259 29.583 29.460 -0.226 0.000 1.337 282 W HN 0.457 nan 8.180 nan 0.000 0.595 283 Q N 2.460 122.213 119.800 -0.078 0.000 2.664 283 Q HA 0.006 4.315 4.340 -0.050 0.000 0.223 283 Q C 0.981 177.039 176.000 0.097 0.000 1.298 283 Q CA 0.127 55.937 55.803 0.011 0.000 0.965 283 Q CB 0.723 29.562 28.738 0.169 0.000 1.510 283 Q HN 0.395 nan 8.270 nan 0.000 0.567 284 Q N -0.034 119.816 119.800 0.085 0.000 2.297 284 Q HA -0.030 4.280 4.340 -0.050 0.000 0.204 284 Q C 0.583 176.681 176.000 0.163 0.000 0.962 284 Q CA 0.574 56.456 55.803 0.131 0.000 0.879 284 Q CB 0.268 29.085 28.738 0.132 0.000 0.947 284 Q HN 0.389 nan 8.270 nan 0.000 0.462 285 V N -2.964 117.052 119.914 0.170 0.000 2.823 285 V HA 0.905 4.994 4.120 -0.050 0.000 0.312 285 V C -0.875 175.357 176.094 0.230 0.000 1.072 285 V CA -1.220 61.200 62.300 0.199 0.000 0.937 285 V CB 1.713 33.639 31.823 0.172 0.000 1.013 285 V HN -0.000 nan 8.190 nan 0.000 0.430 286 A N 2.846 125.844 122.820 0.296 0.000 2.435 286 A HA 0.889 5.179 4.320 -0.050 0.000 0.304 286 A C -1.760 176.115 177.584 0.484 0.000 1.064 286 A CA -0.701 51.520 52.037 0.306 0.000 0.727 286 A CB 1.951 21.046 19.000 0.158 0.000 1.284 286 A HN 1.550 nan 8.150 nan 0.000 0.415 287 Y N 0.853 121.308 120.300 0.257 0.000 2.346 287 Y HA 0.543 5.062 4.550 -0.051 0.000 0.332 287 Y C -0.689 175.360 175.900 0.248 0.000 0.985 287 Y CA -0.554 57.709 58.100 0.272 0.000 1.112 287 Y CB 1.477 40.024 38.460 0.146 0.000 1.170 287 Y HN 0.859 nan 8.280 nan 0.000 0.447 288 H N 6.217 125.135 119.070 -0.253 0.000 2.690 288 H HA 0.334 4.860 4.556 -0.050 0.000 0.289 288 H C 1.273 176.203 175.328 -0.664 0.000 1.089 288 H CA -0.002 55.879 56.048 -0.278 0.000 1.299 288 H CB 0.723 30.501 29.762 0.027 0.000 1.405 288 H HN 0.901 nan 8.280 nan 0.000 0.463 289 R N 3.839 123.942 120.500 -0.662 0.000 2.127 289 R HA -0.233 4.076 4.340 -0.050 0.000 0.228 289 R C 2.057 178.265 176.300 -0.153 0.000 1.125 289 R CA 2.135 58.006 56.100 -0.383 0.000 0.904 289 R CB -0.649 29.550 30.300 -0.168 0.000 0.831 289 R HN 0.730 nan 8.270 nan 0.000 0.431 290 A N 0.812 123.594 122.820 -0.063 0.000 1.915 290 A HA -0.214 4.076 4.320 -0.050 0.000 0.220 290 A C 2.283 179.947 177.584 0.135 0.000 1.198 290 A CA 2.090 54.180 52.037 0.088 0.000 0.647 290 A CB -0.787 18.306 19.000 0.155 0.000 0.825 290 A HN 0.480 nan 8.150 nan 0.000 0.456 291 L N -1.846 119.545 121.223 0.281 0.000 2.418 291 L HA 0.023 4.333 4.340 -0.050 0.000 0.218 291 L C 0.644 177.520 176.870 0.010 0.000 1.125 291 L CA 0.640 55.519 54.840 0.065 0.000 0.835 291 L CB -0.439 41.564 42.059 -0.092 0.000 0.953 291 L HN 0.542 nan 8.230 nan 0.000 0.454 292 D N 1.269 121.644 120.400 -0.042 0.000 2.828 292 D HA -0.197 4.413 4.640 -0.050 0.000 0.241 292 D C 0.061 176.370 176.300 0.014 0.000 1.142 292 D CA 0.601 54.583 54.000 -0.030 0.000 0.755 292 D CB -0.234 40.617 40.800 0.084 0.000 1.014 292 D HN 0.296 nan 8.370 nan 0.000 0.420 293 R N 0.456 120.917 120.500 -0.066 0.000 2.888 293 R HA 0.803 5.112 4.340 -0.050 0.000 0.266 293 R C -0.196 176.106 176.300 0.004 0.000 1.020 293 R CA -1.062 54.985 56.100 -0.088 0.000 0.963 293 R CB 1.517 31.659 30.300 -0.262 0.000 1.197 293 R HN 0.140 nan 8.270 nan 0.000 0.481 294 I N 1.572 122.052 120.570 -0.151 0.000 2.569 294 I HA 0.396 4.536 4.170 -0.050 0.000 0.296 294 I C -1.288 174.676 176.117 -0.255 0.000 1.028 294 I CA -0.912 60.401 61.300 0.022 0.000 1.082 294 I CB 1.660 39.712 38.000 0.086 0.000 1.264 294 I HN 0.449 nan 8.210 nan 0.000 0.429 295 Y N 5.767 126.138 120.300 0.119 0.000 2.361 295 Y HA 0.595 5.115 4.550 -0.050 0.000 0.337 295 Y C -0.709 175.255 175.900 0.106 0.000 0.965 295 Y CA -0.898 57.258 58.100 0.093 0.000 1.091 295 Y CB 1.749 40.277 38.460 0.113 0.000 1.182 295 Y HN 0.302 nan 8.280 nan 0.000 0.450 296 L N 4.256 125.603 121.223 0.207 0.000 2.376 296 L HA 0.553 4.863 4.340 -0.050 0.000 0.275 296 L C -1.234 175.748 176.870 0.187 0.000 0.987 296 L CA -0.631 54.316 54.840 0.179 0.000 0.828 296 L CB 1.344 43.481 42.059 0.130 0.000 1.249 296 L HN 0.678 nan 8.230 nan 0.000 0.409 297 L N 6.164 127.501 121.223 0.190 0.000 2.500 297 L HA 0.388 4.698 4.340 -0.050 0.000 0.272 297 L C -0.272 176.722 176.870 0.206 0.000 1.149 297 L CA -0.073 54.885 54.840 0.197 0.000 0.897 297 L CB 0.520 42.680 42.059 0.169 0.000 1.178 297 L HN 0.604 nan 8.230 nan 0.000 0.473 298 V N 0.341 120.418 119.914 0.272 0.000 3.130 298 V HA 0.795 4.884 4.120 -0.050 0.000 0.310 298 V C -0.888 175.389 176.094 0.304 0.000 1.158 298 V CA -0.744 61.730 62.300 0.290 0.000 1.029 298 V CB 2.471 34.508 31.823 0.357 0.000 1.057 298 V HN 0.668 nan 8.190 nan 0.000 0.436 299 D N -0.420 120.004 120.400 0.039 0.000 2.807 299 D HA 0.223 4.833 4.640 -0.050 0.000 0.279 299 D C -1.483 174.343 176.300 -0.789 0.000 1.247 299 D CA -0.490 53.235 54.000 -0.458 0.000 0.749 299 D CB 2.222 42.974 40.800 -0.080 0.000 1.264 299 D HN 0.797 nan 8.370 nan 0.000 0.421 300 Q N 1.085 120.231 119.800 -1.090 0.000 2.288 300 Q HA 0.486 4.796 4.340 -0.050 0.000 0.258 300 Q C -0.021 175.762 176.000 -0.363 0.000 0.957 300 Q CA -0.019 55.299 55.803 -0.809 0.000 0.919 300 Q CB 1.452 29.720 28.738 -0.784 0.000 1.185 300 Q HN 0.324 nan 8.270 nan 0.000 0.408 301 R N 0.494 120.854 120.500 -0.232 0.000 2.712 301 R HA 0.343 4.653 4.340 -0.050 0.000 0.272 301 R C -1.592 174.660 176.300 -0.080 0.000 1.032 301 R CA -0.953 55.072 56.100 -0.125 0.000 0.874 301 R CB 0.821 31.065 30.300 -0.094 0.000 1.256 301 R HN 0.532 nan 8.270 nan 0.000 0.468 302 D N -0.008 120.369 120.400 -0.040 0.000 2.360 302 D HA -0.039 4.571 4.640 -0.050 0.000 0.242 302 D C 0.957 177.224 176.300 -0.055 0.000 1.184 302 D CA -0.009 53.981 54.000 -0.016 0.000 0.930 302 D CB 1.130 41.957 40.800 0.045 0.000 1.161 302 D HN 0.619 nan 8.370 nan 0.000 0.447 303 E N 0.547 120.671 120.200 -0.127 0.000 2.338 303 E HA -0.141 4.179 4.350 -0.050 0.000 0.197 303 E C 0.330 176.618 176.600 -0.521 0.000 1.007 303 E CA 0.689 56.872 56.400 -0.363 0.000 0.849 303 E CB -0.167 29.222 29.700 -0.518 0.000 0.774 303 E HN 0.578 nan 8.360 nan 0.000 0.506 304 W N 0.935 122.298 121.300 0.105 0.000 2.616 304 W HA 0.348 4.978 4.660 -0.051 0.000 0.419 304 W C 0.391 176.953 176.519 0.071 0.000 0.835 304 W CA -0.876 56.573 57.345 0.174 0.000 2.483 304 W CB 0.814 30.348 29.460 0.124 0.000 1.289 304 W HN -0.172 nan 8.180 nan 0.000 0.755 305 R N 0.763 121.355 120.500 0.153 0.000 2.727 305 R HA 0.067 4.377 4.340 -0.050 0.000 0.410 305 R C 1.262 177.534 176.300 -0.047 0.000 1.101 305 R CA -0.072 56.034 56.100 0.009 0.000 1.045 305 R CB -0.432 29.878 30.300 0.017 0.000 1.380 305 R HN 0.472 nan 8.270 nan 0.000 0.587 306 H N -0.491 118.516 119.070 -0.105 0.000 2.561 306 H HA 0.066 4.591 4.556 -0.050 0.000 0.278 306 H C 0.416 175.728 175.328 -0.027 0.000 1.014 306 H CA 0.483 56.433 56.048 -0.163 0.000 1.211 306 H CB 0.269 29.742 29.762 -0.480 0.000 1.365 306 H HN 0.049 nan 8.280 nan 0.000 0.594 307 K N 1.471 121.780 120.400 -0.152 0.000 2.373 307 K HA 0.078 4.368 4.320 -0.050 0.000 0.202 307 K C 0.391 177.024 176.600 0.055 0.000 1.025 307 K CA 0.212 56.513 56.287 0.023 0.000 1.115 307 K CB 0.862 33.389 32.500 0.045 0.000 0.858 307 K HN 0.325 nan 8.250 nan 0.000 0.525 308 T N -1.272 113.293 114.554 0.019 0.000 2.913 308 T HA 0.542 4.862 4.350 -0.050 0.000 0.287 308 T C 0.512 175.243 174.700 0.051 0.000 1.008 308 T CA -0.966 61.151 62.100 0.029 0.000 1.067 308 T CB 1.673 70.546 68.868 0.008 0.000 0.996 308 T HN 0.096 nan 8.240 nan 0.000 0.513 309 A N 2.233 125.084 122.820 0.051 0.000 2.448 309 A HA 0.536 4.826 4.320 -0.050 0.000 0.239 309 A C 0.505 178.125 177.584 0.060 0.000 1.080 309 A CA -0.515 51.559 52.037 0.062 0.000 0.779 309 A CB -0.281 18.751 19.000 0.052 0.000 1.026 309 A HN 0.925 nan 8.150 nan 0.000 0.499 310 S N -0.535 115.213 115.700 0.080 0.000 2.568 310 S HA 0.544 4.983 4.470 -0.050 0.000 0.293 310 S C 0.350 175.008 174.600 0.097 0.000 1.089 310 S CA -0.740 57.528 58.200 0.112 0.000 0.945 310 S CB 1.891 65.186 63.200 0.158 0.000 1.077 310 S HN 0.630 nan 8.310 nan 0.000 0.485 311 R N -0.016 120.551 120.500 0.110 0.000 2.397 311 R HA 0.338 4.648 4.340 -0.050 0.000 0.241 311 R C -1.004 175.099 176.300 -0.329 0.000 0.914 311 R CA 0.335 56.346 56.100 -0.148 0.000 1.071 311 R CB 0.197 30.305 30.300 -0.321 0.000 1.116 311 R HN 0.427 nan 8.270 nan 0.000 0.524 312 F N -0.942 119.095 119.950 0.144 0.000 2.603 312 F HA 0.519 5.016 4.527 -0.050 0.000 0.317 312 F C -0.305 175.605 175.800 0.184 0.000 1.066 312 F CA -1.379 56.747 58.000 0.209 0.000 0.941 312 F CB 1.812 41.035 39.000 0.373 0.000 1.291 312 F HN -0.453 nan 8.300 nan 0.000 0.472 313 V N 2.574 122.706 119.914 0.363 0.000 2.567 313 V HA 0.526 4.616 4.120 -0.050 0.000 0.298 313 V C -0.941 175.222 176.094 0.114 0.000 1.047 313 V CA -0.890 61.560 62.300 0.249 0.000 0.880 313 V CB 1.904 33.882 31.823 0.258 0.000 1.009 313 V HN 0.682 nan 8.190 nan 0.000 0.429 314 V N 3.829 123.776 119.914 0.055 0.000 2.532 314 V HA 0.873 4.963 4.120 -0.050 0.000 0.295 314 V C -0.385 175.620 176.094 -0.147 0.000 1.041 314 V CA -0.574 61.663 62.300 -0.105 0.000 0.926 314 V CB 1.780 33.543 31.823 -0.100 0.000 0.992 314 V HN 0.487 nan 8.190 nan 0.000 0.457 315 V N 5.889 125.627 119.914 -0.294 0.000 2.513 315 V HA 0.707 4.797 4.120 -0.050 0.000 0.299 315 V C -0.014 175.902 176.094 -0.296 0.000 1.035 315 V CA -0.444 61.626 62.300 -0.384 0.000 0.889 315 V CB 1.137 32.680 31.823 -0.467 0.000 0.988 315 V HN 1.092 nan 8.190 nan 0.000 0.440 316 L N 0.126 121.184 121.223 -0.276 0.000 2.359 316 L HA 0.765 5.075 4.340 -0.050 0.000 0.256 316 L C -0.637 176.145 176.870 -0.147 0.000 1.026 316 L CA -0.767 53.968 54.840 -0.175 0.000 0.828 316 L CB 2.199 44.188 42.059 -0.116 0.000 1.406 316 L HN 0.482 nan 8.230 nan 0.000 0.413 317 D N 1.076 121.418 120.400 -0.096 0.000 2.338 317 D HA 0.270 4.879 4.640 -0.050 0.000 0.255 317 D C 0.999 177.289 176.300 -0.018 0.000 1.237 317 D CA 0.571 54.536 54.000 -0.057 0.000 0.883 317 D CB 2.159 42.931 40.800 -0.047 0.000 1.087 317 D HN 0.786 nan 8.370 nan 0.000 0.485 318 A N 5.651 128.489 122.820 0.030 0.000 1.917 318 A HA -0.223 4.067 4.320 -0.050 0.000 0.219 318 A C 2.077 179.684 177.584 0.039 0.000 1.182 318 A CA 1.368 53.452 52.037 0.079 0.000 0.633 318 A CB -0.238 18.899 19.000 0.229 0.000 0.819 318 A HN 0.662 nan 8.150 nan 0.000 0.448 319 K N -1.051 119.368 120.400 0.031 0.000 1.980 319 K HA -0.127 4.163 4.320 -0.050 0.000 0.208 319 K C 2.375 178.974 176.600 -0.003 0.000 1.043 319 K CA 1.999 58.294 56.287 0.014 0.000 0.938 319 K CB -0.369 32.139 32.500 0.014 0.000 0.724 319 K HN 0.642 nan 8.250 nan 0.000 0.438 320 T N -3.262 111.286 114.554 -0.011 0.000 2.937 320 T HA 0.087 4.407 4.350 -0.050 0.000 0.260 320 T C 1.363 176.047 174.700 -0.028 0.000 1.051 320 T CA 1.194 63.283 62.100 -0.020 0.000 1.141 320 T CB 0.021 68.875 68.868 -0.024 0.000 0.879 320 T HN 0.455 nan 8.240 nan 0.000 0.459 321 G N 1.396 110.177 108.800 -0.032 0.000 2.131 321 G HA2 -0.226 3.704 3.960 -0.050 0.000 0.223 321 G HA3 -0.226 3.704 3.960 -0.050 0.000 0.223 321 G C -0.216 174.652 174.900 -0.054 0.000 0.990 321 G CA 0.163 45.238 45.100 -0.042 0.000 0.671 321 G HN 0.957 nan 8.290 nan 0.000 0.521 322 E N 0.476 120.643 120.200 -0.055 0.000 2.290 322 E HA 0.465 4.785 4.350 -0.050 0.000 0.277 322 E C 0.871 177.420 176.600 -0.085 0.000 1.035 322 E CA -0.864 55.497 56.400 -0.064 0.000 0.873 322 E CB 0.435 30.101 29.700 -0.055 0.000 1.029 322 E HN 0.282 nan 8.360 nan 0.000 0.419 323 R N 4.186 124.629 120.500 -0.094 0.000 2.538 323 R HA -0.009 4.300 4.340 -0.050 0.000 0.282 323 R C 0.046 176.272 176.300 -0.123 0.000 1.009 323 R CA 0.692 56.720 56.100 -0.119 0.000 1.063 323 R CB 0.206 30.431 30.300 -0.124 0.000 0.945 323 R HN 0.776 nan 8.270 nan 0.000 0.414 324 L N 2.152 123.283 121.223 -0.155 0.000 2.609 324 L HA 0.495 4.805 4.340 -0.050 0.000 0.230 324 L C 0.377 177.144 176.870 -0.173 0.000 1.064 324 L CA 0.382 55.134 54.840 -0.147 0.000 0.873 324 L CB 0.183 42.149 42.059 -0.156 0.000 1.139 324 L HN 0.785 nan 8.230 nan 0.000 0.490 325 A N 0.277 122.944 122.820 -0.254 0.000 2.522 325 A HA 0.559 4.849 4.320 -0.050 0.000 0.291 325 A C -1.544 175.787 177.584 -0.422 0.000 1.039 325 A CA -0.546 51.285 52.037 -0.342 0.000 0.643 325 A CB 1.409 20.105 19.000 -0.507 0.000 1.310 325 A HN -0.047 nan 8.150 nan 0.000 0.436 326 K N 1.085 121.253 120.400 -0.387 0.000 2.716 326 K HA 0.566 4.856 4.320 -0.050 0.000 0.249 326 K C -1.879 174.717 176.600 -0.006 0.000 1.004 326 K CA -0.369 55.786 56.287 -0.219 0.000 0.968 326 K CB 0.522 32.947 32.500 -0.125 0.000 1.214 326 K HN 0.452 nan 8.250 nan 0.000 0.476 327 F N 1.775 121.808 119.950 0.138 0.000 2.379 327 F HA 0.339 4.836 4.527 -0.051 0.000 0.332 327 F C 0.577 176.453 175.800 0.125 0.000 1.096 327 F CA -0.754 57.316 58.000 0.117 0.000 1.105 327 F CB 1.166 40.212 39.000 0.076 0.000 1.189 327 F HN 0.361 nan 8.300 nan 0.000 0.515 328 E N 2.953 123.298 120.200 0.242 0.000 2.073 328 E HA 0.179 4.498 4.350 -0.050 0.000 0.269 328 E C 0.452 177.016 176.600 -0.060 0.000 0.917 328 E CA -0.368 55.993 56.400 -0.064 0.000 0.757 328 E CB 1.048 30.715 29.700 -0.055 0.000 1.111 328 E HN 0.466 nan 8.360 nan 0.000 0.410 329 M N 0.982 120.506 119.600 -0.127 0.000 2.374 329 M HA 0.005 4.454 4.480 -0.050 0.000 0.264 329 M C 1.600 177.892 176.300 -0.013 0.000 1.067 329 M CA 1.131 56.394 55.300 -0.061 0.000 1.103 329 M CB -1.000 31.536 32.600 -0.107 0.000 1.402 329 M HN 0.870 nan 8.290 nan 0.000 0.444 330 G N -0.067 108.627 108.800 -0.176 0.000 2.184 330 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.264 330 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.264 330 G C 0.041 174.569 174.900 -0.620 0.000 0.975 330 G CA 0.898 45.812 45.100 -0.309 0.000 0.642 330 G HN 0.561 nan 8.290 nan 0.000 0.536 331 H N -0.921 117.990 119.070 -0.265 0.000 2.990 331 H HA 0.579 5.105 4.556 -0.050 0.000 0.343 331 H C -0.863 174.351 175.328 -0.189 0.000 1.270 331 H CA -0.931 54.948 56.048 -0.281 0.000 1.118 331 H CB 0.806 30.219 29.762 -0.582 0.000 1.861 331 H HN 0.051 nan 8.280 nan 0.000 0.544 332 E N 1.845 122.060 120.200 0.025 0.000 2.070 332 E HA 0.140 4.460 4.350 -0.050 0.000 0.282 332 E C -0.214 176.413 176.600 0.044 0.000 1.104 332 E CA -0.100 56.315 56.400 0.024 0.000 0.876 332 E CB 0.484 30.206 29.700 0.036 0.000 1.055 332 E HN 0.259 nan 8.360 nan 0.000 0.401 333 I N 2.697 123.292 120.570 0.042 0.000 2.392 333 I HA 0.134 4.274 4.170 -0.050 0.000 0.295 333 I C 1.108 177.279 176.117 0.091 0.000 0.985 333 I CA -0.322 61.020 61.300 0.069 0.000 1.221 333 I CB 1.294 39.328 38.000 0.057 0.000 1.366 333 I HN 0.355 nan 8.210 nan 0.000 0.467 334 D N 2.688 123.149 120.400 0.102 0.000 2.379 334 D HA 0.087 4.697 4.640 -0.050 0.000 0.218 334 D C 0.065 176.463 176.300 0.164 0.000 1.006 334 D CA 0.769 54.842 54.000 0.122 0.000 0.893 334 D CB 1.027 41.879 40.800 0.086 0.000 1.019 334 D HN 0.390 nan 8.370 nan 0.000 0.503 335 S N 0.048 115.840 115.700 0.153 0.000 2.540 335 S HA 0.592 5.032 4.470 -0.050 0.000 0.275 335 S C -0.402 174.292 174.600 0.157 0.000 1.123 335 S CA -0.782 57.521 58.200 0.171 0.000 0.907 335 S CB 2.406 65.731 63.200 0.209 0.000 1.081 335 S HN 0.168 nan 8.310 nan 0.000 0.476 336 I N 0.211 120.878 120.570 0.162 0.000 3.042 336 I HA 0.821 4.961 4.170 -0.050 0.000 0.310 336 I C -0.817 175.402 176.117 0.169 0.000 1.117 336 I CA -0.675 60.722 61.300 0.161 0.000 1.003 336 I CB 2.408 40.491 38.000 0.139 0.000 1.228 336 I HN 0.565 nan 8.210 nan 0.000 0.443 337 N N 1.100 119.907 118.700 0.178 0.000 3.308 337 N HA 0.739 5.449 4.740 -0.050 0.000 0.276 337 N C -1.769 173.815 175.510 0.122 0.000 1.533 337 N CA -0.107 53.048 53.050 0.176 0.000 0.878 337 N CB 2.393 41.017 38.487 0.228 0.000 1.566 337 N HN 0.857 nan 8.380 nan 0.000 0.546 338 V N -1.773 118.198 119.914 0.095 0.000 3.188 338 V HA 0.800 4.890 4.120 -0.050 0.000 0.305 338 V C -0.335 175.804 176.094 0.076 0.000 1.232 338 V CA -0.833 61.431 62.300 -0.060 0.000 1.043 338 V CB 1.127 32.811 31.823 -0.231 0.000 1.068 338 V HN 0.771 nan 8.190 nan 0.000 0.439 339 S N 1.345 117.042 115.700 -0.003 0.000 2.562 339 S HA 0.431 4.871 4.470 -0.050 0.000 0.275 339 S C 0.154 174.786 174.600 0.054 0.000 1.281 339 S CA -0.646 57.611 58.200 0.095 0.000 1.045 339 S CB 1.372 64.612 63.200 0.066 0.000 0.962 339 S HN 0.785 nan 8.310 nan 0.000 0.503 340 Q N 1.621 121.408 119.800 -0.022 0.000 2.253 340 Q HA 0.151 4.461 4.340 -0.050 0.000 0.210 340 Q C -0.078 175.888 176.000 -0.056 0.000 0.907 340 Q CA 0.058 55.729 55.803 -0.219 0.000 0.948 340 Q CB -0.636 27.980 28.738 -0.204 0.000 1.033 340 Q HN 0.872 nan 8.270 nan 0.000 0.471 341 D N -1.376 119.090 120.400 0.109 0.000 2.564 341 D HA 0.096 4.705 4.640 -0.050 0.000 0.273 341 D C 1.059 177.459 176.300 0.165 0.000 1.192 341 D CA -0.663 53.405 54.000 0.113 0.000 1.080 341 D CB 0.776 41.617 40.800 0.069 0.000 1.160 341 D HN -0.323 nan 8.370 nan 0.000 0.607 342 E N 0.362 120.616 120.200 0.090 0.000 2.081 342 E HA -0.235 4.085 4.350 -0.050 0.000 0.235 342 E C 0.173 176.785 176.600 0.020 0.000 1.043 342 E CA 1.551 57.984 56.400 0.055 0.000 0.924 342 E CB -0.308 29.410 29.700 0.031 0.000 0.821 342 E HN 0.476 nan 8.360 nan 0.000 0.517 343 K N 2.045 122.448 120.400 0.005 0.000 2.290 343 K HA 0.227 4.517 4.320 -0.050 0.000 0.250 343 K C -2.269 174.317 176.600 -0.024 0.000 1.092 343 K CA -1.466 54.806 56.287 -0.024 0.000 1.006 343 K CB 1.177 33.666 32.500 -0.018 0.000 1.549 343 K HN 0.154 nan 8.250 nan 0.000 0.436 344 P HA -0.060 nan 4.420 nan 0.000 0.268 344 P C -0.634 176.605 177.300 -0.103 0.000 1.208 344 P CA -0.364 62.728 63.100 -0.015 0.000 0.777 344 P CB 0.725 32.446 31.700 0.034 0.000 0.875 345 L N 2.235 123.335 121.223 -0.205 0.000 2.307 345 L HA 0.340 4.650 4.340 -0.050 0.000 0.282 345 L C 0.346 176.919 176.870 -0.496 0.000 1.051 345 L CA -0.386 54.237 54.840 -0.361 0.000 0.804 345 L CB 0.810 42.546 42.059 -0.537 0.000 1.197 345 L HN 0.332 nan 8.230 nan 0.000 0.431 346 L N 4.685 125.713 121.223 -0.325 0.000 2.259 346 L HA 0.359 4.668 4.340 -0.050 0.000 0.288 346 L C -1.105 175.665 176.870 -0.167 0.000 1.051 346 L CA -0.578 54.116 54.840 -0.243 0.000 0.824 346 L CB 0.263 42.278 42.059 -0.074 0.000 1.206 346 L HN 0.472 nan 8.230 nan 0.000 0.429 347 Y N 3.436 123.745 120.300 0.015 0.000 2.335 347 Y HA 0.438 4.958 4.550 -0.049 0.000 0.331 347 Y C 0.597 176.531 175.900 0.057 0.000 1.094 347 Y CA -0.593 57.541 58.100 0.056 0.000 1.253 347 Y CB 1.330 39.815 38.460 0.043 0.000 1.203 347 Y HN 0.586 nan 8.280 nan 0.000 0.508 348 A N 4.734 127.713 122.820 0.266 0.000 2.375 348 A HA 0.609 4.899 4.320 -0.050 0.000 0.291 348 A C -1.708 176.024 177.584 0.246 0.000 1.160 348 A CA -0.636 51.510 52.037 0.183 0.000 0.747 348 A CB 0.546 19.576 19.000 0.050 0.000 1.170 348 A HN 0.649 nan 8.150 nan 0.000 0.458 349 L N 2.647 123.977 121.223 0.179 0.000 2.307 349 L HA 0.741 5.051 4.340 -0.050 0.000 0.284 349 L C 0.117 177.068 176.870 0.135 0.000 1.023 349 L CA 0.099 55.024 54.840 0.141 0.000 0.810 349 L CB 1.875 43.978 42.059 0.073 0.000 1.231 349 L HN 0.513 nan 8.230 nan 0.000 0.423 350 S N 2.337 118.128 115.700 0.152 0.000 2.438 350 S HA 0.356 4.796 4.470 -0.050 0.000 0.316 350 S C 0.839 175.467 174.600 0.046 0.000 1.084 350 S CA -0.318 57.958 58.200 0.127 0.000 1.107 350 S CB 0.925 64.261 63.200 0.228 0.000 0.981 350 S HN 0.839 nan 8.310 nan 0.000 0.466 351 T N 4.256 118.817 114.554 0.012 0.000 2.951 351 T HA 0.044 4.364 4.350 -0.050 0.000 0.268 351 T C 1.898 176.602 174.700 0.007 0.000 1.073 351 T CA 1.207 63.282 62.100 -0.041 0.000 1.134 351 T CB -0.342 68.469 68.868 -0.095 0.000 0.884 351 T HN 0.745 nan 8.240 nan 0.000 0.479 352 G N 1.732 110.557 108.800 0.042 0.000 2.395 352 G HA2 -0.120 3.810 3.960 -0.050 0.000 0.214 352 G HA3 -0.120 3.810 3.960 -0.050 0.000 0.214 352 G C 1.066 175.999 174.900 0.055 0.000 1.177 352 G CA 0.417 45.552 45.100 0.058 0.000 0.794 352 G HN 0.400 nan 8.290 nan 0.000 0.532 353 D N 0.745 121.187 120.400 0.070 0.000 2.349 353 D HA 0.071 4.681 4.640 -0.050 0.000 0.224 353 D C 0.597 176.889 176.300 -0.014 0.000 1.029 353 D CA 0.179 54.217 54.000 0.064 0.000 0.879 353 D CB 0.094 40.989 40.800 0.158 0.000 0.906 353 D HN 0.168 nan 8.370 nan 0.000 0.528 354 K N -0.064 120.314 120.400 -0.037 0.000 3.003 354 K HA -0.162 4.128 4.320 -0.050 0.000 0.257 354 K C -0.364 176.118 176.600 -0.197 0.000 0.958 354 K CA 0.694 56.909 56.287 -0.120 0.000 0.707 354 K CB -2.075 30.351 32.500 -0.125 0.000 1.279 354 K HN 0.082 nan 8.250 nan 0.000 0.479 355 T N 0.170 114.617 114.554 -0.178 0.000 2.863 355 T HA 0.582 4.902 4.350 -0.050 0.000 0.285 355 T C -0.946 173.534 174.700 -0.367 0.000 1.009 355 T CA -0.871 61.016 62.100 -0.355 0.000 0.989 355 T CB 1.586 70.135 68.868 -0.531 0.000 1.004 355 T HN 0.174 nan 8.240 nan 0.000 0.455 356 L N 3.753 124.721 121.223 -0.426 0.000 2.280 356 L HA 0.550 4.860 4.340 -0.050 0.000 0.287 356 L C -1.644 175.032 176.870 -0.324 0.000 1.023 356 L CA -0.542 54.152 54.840 -0.243 0.000 0.819 356 L CB 0.167 42.118 42.059 -0.180 0.000 1.212 356 L HN 0.574 nan 8.230 nan 0.000 0.420 357 Y N 5.688 125.994 120.300 0.011 0.000 2.326 357 Y HA 0.506 5.026 4.550 -0.050 0.000 0.337 357 Y C 0.096 176.128 175.900 0.221 0.000 1.023 357 Y CA -0.484 57.650 58.100 0.057 0.000 1.143 357 Y CB 0.999 39.519 38.460 0.100 0.000 1.183 357 Y HN 0.412 nan 8.280 nan 0.000 0.485 358 I N 4.854 125.562 120.570 0.231 0.000 2.312 358 I HA 0.279 4.418 4.170 -0.050 0.000 0.290 358 I C -0.079 176.088 176.117 0.084 0.000 1.008 358 I CA -0.329 61.099 61.300 0.214 0.000 1.226 358 I CB 0.475 38.554 38.000 0.132 0.000 1.371 358 I HN 0.637 nan 8.210 nan 0.000 0.468 359 H N 3.198 122.244 119.070 -0.039 0.000 2.710 359 H HA 0.247 4.773 4.556 -0.051 0.000 0.361 359 H C -1.078 174.163 175.328 -0.145 0.000 1.175 359 H CA -0.915 55.079 56.048 -0.090 0.000 1.206 359 H CB 2.456 32.155 29.762 -0.105 0.000 1.750 359 H HN 0.472 nan 8.280 nan 0.000 0.553 360 D N 0.279 120.656 120.400 -0.038 0.000 2.325 360 D HA 0.184 4.794 4.640 -0.050 0.000 0.251 360 D C 0.881 177.127 176.300 -0.091 0.000 1.196 360 D CA -0.116 53.836 54.000 -0.079 0.000 0.866 360 D CB 1.132 41.879 40.800 -0.088 0.000 1.101 360 D HN 0.593 nan 8.370 nan 0.000 0.476 361 A N 3.936 126.727 122.820 -0.048 0.000 1.940 361 A HA -0.213 4.076 4.320 -0.050 0.000 0.219 361 A C 1.938 179.631 177.584 0.181 0.000 1.176 361 A CA 1.666 53.741 52.037 0.064 0.000 0.631 361 A CB -0.569 18.441 19.000 0.017 0.000 0.814 361 A HN 0.672 nan 8.150 nan 0.000 0.446 362 E N 0.618 120.865 120.200 0.079 0.000 2.028 362 E HA -0.139 4.180 4.350 -0.050 0.000 0.191 362 E C 2.316 179.002 176.600 0.144 0.000 0.988 362 E CA 2.131 58.601 56.400 0.117 0.000 0.799 362 E CB -0.271 29.453 29.700 0.039 0.000 0.755 362 E HN 0.667 nan 8.360 nan 0.000 0.447 363 S N -1.952 113.724 115.700 -0.040 0.000 2.439 363 S HA 0.213 4.653 4.470 -0.050 0.000 0.224 363 S C 1.761 176.003 174.600 -0.597 0.000 1.029 363 S CA 0.562 58.689 58.200 -0.121 0.000 0.946 363 S CB 0.210 63.351 63.200 -0.099 0.000 0.797 363 S HN 0.560 nan 8.310 nan 0.000 0.504 364 G N 1.116 109.328 108.800 -0.981 0.000 2.157 364 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.248 364 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.248 364 G C -0.208 174.401 174.900 -0.485 0.000 0.979 364 G CA 0.230 44.341 45.100 -1.647 0.000 0.650 364 G HN 0.708 nan 8.290 nan 0.000 0.529 365 E N 0.604 120.643 120.200 -0.268 0.000 2.301 365 E HA 0.397 4.717 4.350 -0.050 0.000 0.275 365 E C 0.079 176.574 176.600 -0.175 0.000 1.030 365 E CA -0.561 55.761 56.400 -0.130 0.000 0.852 365 E CB 0.497 30.128 29.700 -0.116 0.000 1.060 365 E HN 0.357 nan 8.360 nan 0.000 0.401 366 E N 3.978 123.983 120.200 -0.326 0.000 2.217 366 E HA 0.002 4.322 4.350 -0.050 0.000 0.279 366 E C 0.297 176.720 176.600 -0.294 0.000 1.068 366 E CA -0.379 55.620 56.400 -0.669 0.000 0.882 366 E CB 0.589 29.949 29.700 -0.567 0.000 1.039 366 E HN 0.466 nan 8.360 nan 0.000 0.418 367 L N 5.122 126.203 121.223 -0.235 0.000 2.253 367 L HA 0.137 4.447 4.340 -0.050 0.000 0.205 367 L C 1.038 177.852 176.870 -0.093 0.000 1.078 367 L CA 1.111 55.877 54.840 -0.123 0.000 0.805 367 L CB -0.626 41.381 42.059 -0.086 0.000 0.963 367 L HN 0.624 nan 8.230 nan 0.000 0.459 368 R N -1.996 118.446 120.500 -0.097 0.000 2.921 368 R HA 0.624 4.934 4.340 -0.050 0.000 0.268 368 R C -1.236 175.012 176.300 -0.087 0.000 1.008 368 R CA -0.247 55.808 56.100 -0.074 0.000 0.876 368 R CB 1.220 31.486 30.300 -0.056 0.000 1.395 368 R HN -0.088 nan 8.270 nan 0.000 0.443 369 S N -0.677 114.947 115.700 -0.126 0.000 2.611 369 S HA 0.689 5.129 4.470 -0.050 0.000 0.268 369 S C -1.333 173.123 174.600 -0.240 0.000 1.156 369 S CA -0.718 57.335 58.200 -0.245 0.000 0.817 369 S CB 2.023 64.971 63.200 -0.422 0.000 1.122 369 S HN 0.535 nan 8.310 nan 0.000 0.466 370 V N 2.588 122.312 119.914 -0.317 0.000 2.668 370 V HA 0.592 4.682 4.120 -0.050 0.000 0.304 370 V C -0.787 175.112 176.094 -0.326 0.000 1.071 370 V CA -0.754 61.390 62.300 -0.261 0.000 0.894 370 V CB 1.335 33.031 31.823 -0.212 0.000 1.008 370 V HN 1.097 nan 8.190 nan 0.000 0.425 371 N N 2.217 120.756 118.700 -0.268 0.000 2.725 371 N HA 0.434 5.144 4.740 -0.050 0.000 0.312 371 N C -0.033 175.324 175.510 -0.254 0.000 1.295 371 N CA -0.924 51.969 53.050 -0.262 0.000 0.914 371 N CB 0.252 38.623 38.487 -0.193 0.000 1.177 371 N HN 0.604 nan 8.380 nan 0.000 0.601 372 Q N -1.863 117.807 119.800 -0.217 0.000 2.457 372 Q HA -0.144 4.166 4.340 -0.050 0.000 0.283 372 Q C -0.881 174.909 176.000 -0.349 0.000 1.234 372 Q CA 0.205 55.887 55.803 -0.203 0.000 0.877 372 Q CB -1.603 27.059 28.738 -0.125 0.000 1.250 372 Q HN 0.362 nan 8.270 nan 0.000 0.481 373 L N 0.662 121.576 121.223 -0.514 0.000 2.583 373 L HA 0.372 4.682 4.340 -0.050 0.000 0.239 373 L C 1.315 177.775 176.870 -0.683 0.000 1.347 373 L CA 1.807 56.033 54.840 -1.023 0.000 1.246 373 L CB -0.233 41.315 42.059 -0.852 0.000 1.496 373 L HN 0.476 nan 8.230 nan 0.000 0.413 374 G N -0.152 108.456 108.800 -0.321 0.000 2.615 374 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.218 374 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.218 374 G C 0.681 175.421 174.900 -0.268 0.000 1.339 374 G CA -0.131 44.889 45.100 -0.132 0.000 0.884 374 G HN 0.379 nan 8.290 nan 0.000 0.559 375 H N 0.505 119.585 119.070 0.017 0.000 2.553 375 H HA 0.333 4.858 4.556 -0.051 0.000 0.276 375 H C 1.820 177.129 175.328 -0.031 0.000 0.979 375 H CA 1.403 57.468 56.048 0.029 0.000 1.268 375 H CB 0.994 30.807 29.762 0.085 0.000 1.450 375 H HN 1.286 nan 8.280 nan 0.000 0.527 376 G N 2.375 111.112 108.800 -0.105 0.000 4.775 376 G HA2 0.111 4.041 3.960 -0.050 0.000 0.222 376 G HA3 0.111 4.041 3.960 -0.050 0.000 0.222 376 G C -2.976 171.738 174.900 -0.310 0.000 0.974 376 G CA -0.716 44.158 45.100 -0.377 0.000 0.614 376 G HN -0.081 nan 8.290 nan 0.000 0.427 377 P HA 0.017 nan 4.420 nan 0.000 0.264 377 P C -0.177 177.026 177.300 -0.162 0.000 1.183 377 P CA 0.695 63.708 63.100 -0.146 0.000 0.763 377 P CB 1.790 33.395 31.700 -0.158 0.000 0.807 378 Q N 1.021 120.741 119.800 -0.133 0.000 2.330 378 Q HA 0.158 4.468 4.340 -0.050 0.000 0.254 378 Q C -0.205 175.861 176.000 0.110 0.000 0.777 378 Q CA 0.113 55.828 55.803 -0.147 0.000 0.972 378 Q CB 0.965 29.395 28.738 -0.513 0.000 1.236 378 Q HN 0.257 nan 8.270 nan 0.000 0.508 379 V N 2.380 122.372 119.914 0.131 0.000 2.417 379 V HA 0.423 4.512 4.120 -0.050 0.000 0.291 379 V C -0.462 175.701 176.094 0.115 0.000 1.024 379 V CA -0.479 61.940 62.300 0.198 0.000 0.861 379 V CB 1.636 33.589 31.823 0.217 0.000 0.985 379 V HN 0.160 nan 8.190 nan 0.000 0.436 380 I N 4.011 124.648 120.570 0.113 0.000 2.336 380 I HA 0.522 4.662 4.170 -0.050 0.000 0.292 380 I C 0.027 176.179 176.117 0.058 0.000 0.991 380 I CA -0.015 61.319 61.300 0.056 0.000 1.227 380 I CB 1.811 39.843 38.000 0.053 0.000 1.366 380 I HN 0.519 nan 8.210 nan 0.000 0.466 381 T N 3.644 118.225 114.554 0.046 0.000 2.879 381 T HA 0.510 4.830 4.350 -0.050 0.000 0.290 381 T C -0.083 174.670 174.700 0.089 0.000 0.993 381 T CA -0.679 61.438 62.100 0.028 0.000 0.975 381 T CB 1.774 70.606 68.868 -0.060 0.000 0.981 381 T HN 0.749 nan 8.240 nan 0.000 0.439 382 T N -0.244 114.358 114.554 0.080 0.000 2.910 382 T HA 0.890 5.210 4.350 -0.050 0.000 0.287 382 T C -0.574 174.170 174.700 0.073 0.000 1.050 382 T CA -1.071 61.106 62.100 0.128 0.000 1.011 382 T CB 1.785 70.754 68.868 0.168 0.000 1.195 382 T HN 0.702 nan 8.240 nan 0.000 0.540 383 A N 0.625 123.498 122.820 0.088 0.000 2.342 383 A HA 0.605 4.895 4.320 -0.050 0.000 0.323 383 A C -0.568 177.037 177.584 0.035 0.000 1.125 383 A CA -0.688 51.371 52.037 0.038 0.000 0.785 383 A CB 0.976 20.002 19.000 0.044 0.000 1.221 383 A HN 0.844 nan 8.150 nan 0.000 0.463 384 D N 3.463 123.870 120.400 0.013 0.000 2.479 384 D HA 0.416 5.026 4.640 -0.050 0.000 0.218 384 D C -0.095 176.207 176.300 0.003 0.000 1.131 384 D CA 0.234 54.232 54.000 -0.003 0.000 0.916 384 D CB 0.123 40.914 40.800 -0.015 0.000 1.022 384 D HN 0.494 nan 8.370 nan 0.000 0.515 385 M N 1.134 120.741 119.600 0.012 0.000 2.494 385 M HA 0.521 4.970 4.480 -0.050 0.000 0.300 385 M C 0.992 177.301 176.300 0.016 0.000 1.189 385 M CA -0.362 54.949 55.300 0.019 0.000 0.982 385 M CB 1.619 34.237 32.600 0.030 0.000 1.534 385 M HN 0.464 nan 8.290 nan 0.000 0.488 386 G N 0.000 108.812 108.800 0.020 0.000 5.446 386 G HA2 0.000 3.930 3.960 -0.050 0.000 0.244 386 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 386 G CA 0.000 45.112 45.100 0.019 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925