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 3m4x_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLPQQFIKKY RLLLGEEASD FFSALEQGSV KKGFRWNPLK PAGLDXVQTY DATA SEQUENCE HSEELQPAPY SNEGFLGTVN GKSFLHQAGY EYSQEPSAXI VGTAAAAKPG DATA SEQUENCE EKVLDLCAAP GGKSTQLAAQ XKGKGLLVTN EIFPKRAKIL SENIERWGVS DATA SEQUENCE NAIVTNHAPA ELVPHFSGFF DRIVVDAPCS GEGXFRKDPN AIKEWTEESP DATA SEQUENCE LYCQKRQQEI LSSAIKXLKN KGQLIYSTCT FAPEENEEII SWLVENYPVT DATA SEQUENCE IEEIPLTQSV SSGRSEWGSV AGLEKTIRIW PHKDQGEGHF VAKLTFHGQN DATA SEQUENCE QXHXXXXXXX XXKVQXTKEQ EKLWTEFSND FHYEATGRLL VFNDHLWEVP DATA SEQUENCE ELAPSLDGLK VVRTGLHLGD FKKNRFEPSY ALALATKKIE NIPCLPITQK DATA SEQUENCE EWQSYTAGET FQRDGNQGWV LLVLDKIPVG FGKQVKGTVK NFFPKGLRF 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.566 174.700 -0.223 0.000 1.109 7 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 7 T CB 0.000 68.787 68.868 -0.135 0.000 0.612 8 L N 1.276 122.364 121.223 -0.225 0.000 2.439 8 L HA 0.468 4.810 4.340 0.004 0.000 0.269 8 L C -1.976 174.761 176.870 -0.222 0.000 1.179 8 L CA -1.979 52.689 54.840 -0.286 0.000 0.828 8 L CB 0.078 42.027 42.059 -0.184 0.000 1.106 8 L HN 0.165 nan 8.230 nan 0.000 0.467 9 P HA 0.085 nan 4.420 nan 0.000 0.271 9 P C -0.342 176.973 177.300 0.024 0.000 1.220 9 P CA -0.381 62.668 63.100 -0.084 0.000 0.768 9 P CB 0.771 32.431 31.700 -0.067 0.000 0.848 10 Q N 1.696 121.520 119.800 0.039 0.000 2.112 10 Q HA -0.251 4.091 4.340 0.004 0.000 0.206 10 Q C 1.696 177.763 176.000 0.112 0.000 0.987 10 Q CA 1.758 57.586 55.803 0.042 0.000 0.858 10 Q CB -0.770 27.989 28.738 0.037 0.000 0.905 10 Q HN 0.440 nan 8.270 nan 0.000 0.420 11 Q N -0.540 119.391 119.800 0.218 0.000 2.167 11 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 11 Q C 1.949 178.164 176.000 0.359 0.000 0.970 11 Q CA 1.033 57.023 55.803 0.311 0.000 0.855 11 Q CB -0.413 28.594 28.738 0.448 0.000 0.911 11 Q HN 0.494 nan 8.270 nan 0.000 0.438 12 F N 1.029 121.022 119.950 0.073 0.000 2.113 12 F HA -0.120 4.408 4.527 0.003 0.000 0.297 12 F C 2.023 177.946 175.800 0.204 0.000 1.103 12 F CA 0.908 58.884 58.000 -0.039 0.000 1.248 12 F CB -0.189 38.484 39.000 -0.546 0.000 0.999 12 F HN -0.066 nan 8.300 nan 0.000 0.475 13 I N 0.679 121.317 120.570 0.114 0.000 2.163 13 I HA -0.363 3.809 4.170 0.004 0.000 0.243 13 I C 2.305 178.468 176.117 0.078 0.000 1.085 13 I CA 1.731 62.964 61.300 -0.112 0.000 1.347 13 I CB -0.574 37.227 38.000 -0.331 0.000 1.044 13 I HN 0.169 nan 8.210 nan 0.000 0.408 14 K N 0.756 121.197 120.400 0.068 0.000 2.026 14 K HA -0.228 4.094 4.320 0.004 0.000 0.208 14 K C 2.160 178.791 176.600 0.051 0.000 1.048 14 K CA 1.331 57.661 56.287 0.072 0.000 0.929 14 K CB -0.262 32.276 32.500 0.064 0.000 0.713 14 K HN 0.219 nan 8.250 nan 0.000 0.439 15 K N 0.579 120.992 120.400 0.022 0.000 2.020 15 K HA -0.197 4.125 4.320 0.004 0.000 0.212 15 K C 1.890 178.330 176.600 -0.266 0.000 1.050 15 K CA 1.708 57.915 56.287 -0.133 0.000 0.929 15 K CB -0.147 32.260 32.500 -0.154 0.000 0.714 15 K HN 0.142 nan 8.250 nan 0.000 0.443 16 Y N 0.264 120.506 120.300 -0.097 0.000 2.475 16 Y HA 0.063 4.615 4.550 0.004 0.000 0.289 16 Y C 2.290 178.173 175.900 -0.029 0.000 1.121 16 Y CA 0.443 58.474 58.100 -0.114 0.000 1.257 16 Y CB 0.181 38.525 38.460 -0.194 0.000 1.026 16 Y HN 0.025 nan 8.280 nan 0.000 0.555 17 R N 0.120 120.770 120.500 0.249 0.000 2.080 17 R HA -0.188 4.154 4.340 0.004 0.000 0.236 17 R C 2.051 178.381 176.300 0.050 0.000 1.137 17 R CA 1.692 57.892 56.100 0.167 0.000 0.943 17 R CB -0.763 29.653 30.300 0.192 0.000 0.846 17 R HN 0.372 nan 8.270 nan 0.000 0.431 18 L N 0.380 121.615 121.223 0.020 0.000 2.046 18 L HA -0.207 4.135 4.340 0.004 0.000 0.208 18 L C 2.364 179.229 176.870 -0.008 0.000 1.077 18 L CA 0.750 55.587 54.840 -0.005 0.000 0.747 18 L CB -0.365 41.680 42.059 -0.024 0.000 0.896 18 L HN 0.172 nan 8.230 nan 0.000 0.432 19 L N -0.615 120.571 121.223 -0.062 0.000 2.056 19 L HA -0.134 4.208 4.340 0.004 0.000 0.207 19 L C 2.201 179.159 176.870 0.147 0.000 1.078 19 L CA 1.777 56.617 54.840 -0.001 0.000 0.749 19 L CB -0.669 41.227 42.059 -0.272 0.000 0.901 19 L HN 0.224 nan 8.230 nan 0.000 0.433 20 L N -2.355 118.877 121.223 0.014 0.000 2.463 20 L HA 0.253 4.595 4.340 0.004 0.000 0.219 20 L C 1.586 178.401 176.870 -0.092 0.000 1.088 20 L CA 0.469 55.258 54.840 -0.085 0.000 0.849 20 L CB -0.211 41.667 42.059 -0.301 0.000 1.012 20 L HN 0.430 nan 8.230 nan 0.000 0.468 21 G N 2.011 110.782 108.800 -0.048 0.000 2.561 21 G HA2 -0.416 3.546 3.960 0.004 0.000 0.289 21 G HA3 -0.416 3.546 3.960 0.004 0.000 0.289 21 G C 0.735 175.597 174.900 -0.063 0.000 1.169 21 G CA 0.563 45.640 45.100 -0.039 0.000 0.980 21 G HN 0.526 nan 8.290 nan 0.000 0.550 22 E N 0.740 120.901 120.200 -0.065 0.000 2.371 22 E HA 0.109 4.461 4.350 0.004 0.000 0.194 22 E C 2.014 178.548 176.600 -0.111 0.000 1.012 22 E CA 1.193 57.556 56.400 -0.063 0.000 0.860 22 E CB -0.100 29.575 29.700 -0.042 0.000 0.811 22 E HN 0.684 nan 8.360 nan 0.000 0.502 23 E N 1.075 121.181 120.200 -0.156 0.000 2.265 23 E HA -0.190 4.162 4.350 0.004 0.000 0.196 23 E C 1.953 178.326 176.600 -0.378 0.000 0.996 23 E CA 0.927 57.187 56.400 -0.234 0.000 0.832 23 E CB -0.130 29.414 29.700 -0.261 0.000 0.756 23 E HN 0.414 nan 8.360 nan 0.000 0.491 24 A N 0.449 123.054 122.820 -0.358 0.000 1.948 24 A HA -0.233 4.089 4.320 0.004 0.000 0.220 24 A C 2.337 179.533 177.584 -0.646 0.000 1.177 24 A CA 1.920 53.617 52.037 -0.566 0.000 0.636 24 A CB -0.603 18.173 19.000 -0.374 0.000 0.815 24 A HN 0.294 nan 8.150 nan 0.000 0.449 25 S N 0.277 115.819 115.700 -0.264 0.000 2.359 25 S HA -0.186 4.286 4.470 0.004 0.000 0.224 25 S C 1.538 176.069 174.600 -0.114 0.000 1.035 25 S CA 1.766 59.916 58.200 -0.082 0.000 1.018 25 S CB -0.581 62.616 63.200 -0.006 0.000 0.876 25 S HN 0.748 nan 8.310 nan 0.000 0.448 26 D N 0.673 120.973 120.400 -0.167 0.000 2.144 26 D HA -0.087 4.555 4.640 0.004 0.000 0.199 26 D C 1.533 177.717 176.300 -0.193 0.000 0.984 26 D CA 0.772 54.704 54.000 -0.113 0.000 0.834 26 D CB -0.217 40.565 40.800 -0.030 0.000 0.955 26 D HN 0.336 nan 8.370 nan 0.000 0.465 27 F N 0.522 120.027 119.950 -0.742 0.000 2.075 27 F HA -0.103 4.425 4.527 0.003 0.000 0.297 27 F C 1.661 177.298 175.800 -0.272 0.000 1.113 27 F CA 1.284 58.829 58.000 -0.760 0.000 1.218 27 F CB -0.605 37.754 39.000 -1.068 0.000 0.984 27 F HN -0.044 nan 8.300 nan 0.000 0.472 28 F N -0.663 119.123 119.950 -0.273 0.000 2.186 28 F HA -0.170 4.359 4.527 0.004 0.000 0.299 28 F C 2.915 178.618 175.800 -0.161 0.000 1.090 28 F CA 0.927 58.769 58.000 -0.264 0.000 1.307 28 F CB -0.937 38.002 39.000 -0.101 0.000 1.019 28 F HN 0.069 nan 8.300 nan 0.000 0.489 29 S N 0.307 116.052 115.700 0.073 0.000 2.402 29 S HA -0.142 4.330 4.470 0.004 0.000 0.229 29 S C 2.150 176.774 174.600 0.040 0.000 1.021 29 S CA 1.020 59.252 58.200 0.055 0.000 0.974 29 S CB -0.352 62.877 63.200 0.048 0.000 0.800 29 S HN 0.294 nan 8.310 nan 0.000 0.484 30 A N 1.204 124.044 122.820 0.034 0.000 1.898 30 A HA 0.118 4.440 4.320 0.004 0.000 0.216 30 A C 2.050 179.657 177.584 0.039 0.000 1.181 30 A CA 1.168 53.249 52.037 0.075 0.000 0.620 30 A CB -0.717 18.384 19.000 0.169 0.000 0.819 30 A HN 0.510 nan 8.150 nan 0.000 0.442 31 L N 0.515 121.714 121.223 -0.041 0.000 2.093 31 L HA -0.153 4.189 4.340 0.004 0.000 0.208 31 L C 2.522 179.394 176.870 0.003 0.000 1.085 31 L CA 2.418 57.237 54.840 -0.035 0.000 0.755 31 L CB -0.769 41.212 42.059 -0.130 0.000 0.904 31 L HN 0.765 nan 8.230 nan 0.000 0.435 32 E N -2.713 117.490 120.200 0.004 0.000 2.364 32 E HA -0.066 4.286 4.350 0.004 0.000 0.196 32 E C 1.413 178.018 176.600 0.009 0.000 0.990 32 E CA 0.221 56.619 56.400 -0.003 0.000 0.886 32 E CB -0.009 29.684 29.700 -0.010 0.000 0.866 32 E HN 0.378 nan 8.360 nan 0.000 0.493 33 Q N 0.749 120.564 119.800 0.024 0.000 2.245 33 Q HA 0.228 4.570 4.340 0.004 0.000 0.236 33 Q C 0.761 176.784 176.000 0.038 0.000 0.842 33 Q CA 0.542 56.361 55.803 0.027 0.000 0.945 33 Q CB 1.488 30.243 28.738 0.029 0.000 1.122 33 Q HN 0.244 nan 8.270 nan 0.000 0.506 34 G N 1.379 110.209 108.800 0.050 0.000 2.599 34 G HA2 0.314 4.276 3.960 0.004 0.000 0.264 34 G HA3 0.314 4.276 3.960 0.004 0.000 0.264 34 G C -0.251 174.686 174.900 0.062 0.000 1.200 34 G CA -0.234 44.904 45.100 0.065 0.000 0.896 34 G HN 0.144 nan 8.290 nan 0.000 0.536 35 S N -0.740 115.001 115.700 0.068 0.000 2.480 35 S HA 0.441 4.913 4.470 0.004 0.000 0.286 35 S C -0.102 174.545 174.600 0.079 0.000 1.180 35 S CA -0.813 57.426 58.200 0.065 0.000 1.075 35 S CB 1.801 65.037 63.200 0.061 0.000 0.996 35 S HN 0.476 nan 8.310 nan 0.000 0.487 36 V N 4.423 124.381 119.914 0.075 0.000 2.540 36 V HA 0.073 4.195 4.120 0.004 0.000 0.297 36 V C 0.543 176.690 176.094 0.087 0.000 1.024 36 V CA -0.018 62.333 62.300 0.084 0.000 1.105 36 V CB -0.289 31.578 31.823 0.073 0.000 0.938 36 V HN 0.743 nan 8.190 nan 0.000 0.482 37 K N 5.450 125.910 120.400 0.100 0.000 2.270 37 K HA 0.463 4.785 4.320 0.004 0.000 0.276 37 K C -0.385 176.278 176.600 0.105 0.000 1.023 37 K CA -0.272 56.076 56.287 0.101 0.000 0.955 37 K CB 0.949 33.516 32.500 0.110 0.000 0.975 37 K HN 0.578 nan 8.250 nan 0.000 0.471 38 K N 0.368 120.835 120.400 0.111 0.000 2.371 38 K HA 0.684 5.006 4.320 0.004 0.000 0.251 38 K C -0.211 176.488 176.600 0.165 0.000 0.934 38 K CA -0.864 55.502 56.287 0.133 0.000 0.798 38 K CB 2.327 34.904 32.500 0.129 0.000 1.204 38 K HN 0.773 nan 8.250 nan 0.000 0.427 39 G N 1.462 110.381 108.800 0.199 0.000 2.682 39 G HA2 0.779 4.741 3.960 0.004 0.000 0.290 39 G HA3 0.779 4.741 3.960 0.004 0.000 0.290 39 G C -1.707 173.407 174.900 0.356 0.000 1.425 39 G CA -0.801 44.428 45.100 0.215 0.000 0.807 39 G HN 0.530 nan 8.290 nan 0.000 0.482 40 F N -1.875 118.176 119.950 0.169 0.000 2.741 40 F HA 0.869 5.400 4.527 0.006 0.000 0.313 40 F C -0.949 174.988 175.800 0.228 0.000 1.153 40 F CA -1.549 56.574 58.000 0.206 0.000 0.931 40 F CB 1.468 40.611 39.000 0.239 0.000 1.335 40 F HN 0.547 nan 8.300 nan 0.000 0.460 41 R N 1.497 122.221 120.500 0.372 0.000 2.740 41 R HA 0.382 4.724 4.340 0.004 0.000 0.282 41 R C -0.979 175.669 176.300 0.581 0.000 0.969 41 R CA -0.908 55.322 56.100 0.217 0.000 0.918 41 R CB 2.041 32.379 30.300 0.063 0.000 1.175 41 R HN 0.857 nan 8.270 nan 0.000 0.464 42 W N 1.047 122.569 121.300 0.370 0.000 2.166 42 W HA 0.387 5.048 4.660 0.002 0.000 0.364 42 W C -0.606 176.067 176.519 0.257 0.000 1.344 42 W CA -0.530 57.046 57.345 0.385 0.000 1.471 42 W CB 0.200 29.864 29.460 0.340 0.000 1.220 42 W HN 0.330 nan 8.180 nan 0.000 0.666 43 N N 1.835 120.663 118.700 0.213 0.000 2.569 43 N HA 0.296 5.038 4.740 0.004 0.000 0.254 43 N C -2.059 173.341 175.510 -0.183 0.000 1.004 43 N CA -2.492 50.324 53.050 -0.390 0.000 0.904 43 N CB 1.724 39.479 38.487 -1.221 0.000 1.165 43 N HN -0.048 nan 8.380 nan 0.000 0.513 44 P HA 0.027 nan 4.420 nan 0.000 0.230 44 P C 1.239 178.489 177.300 -0.083 0.000 1.158 44 P CA 0.657 63.757 63.100 -0.000 0.000 0.769 44 P CB 0.438 32.063 31.700 -0.126 0.000 0.807 45 L N -1.844 119.236 121.223 -0.239 0.000 2.291 45 L HA -0.029 4.313 4.340 0.004 0.000 0.214 45 L C 1.140 177.878 176.870 -0.219 0.000 1.120 45 L CA 0.830 55.537 54.840 -0.221 0.000 0.799 45 L CB -0.491 41.387 42.059 -0.302 0.000 0.925 45 L HN -0.054 nan 8.230 nan 0.000 0.446 46 K N 0.668 120.875 120.400 -0.322 0.000 2.118 46 K HA 0.328 4.650 4.320 0.004 0.000 0.267 46 K C -2.290 174.234 176.600 -0.126 0.000 0.991 46 K CA -2.229 53.849 56.287 -0.349 0.000 0.916 46 K CB 0.350 32.272 32.500 -0.963 0.000 1.041 46 K HN -0.262 nan 8.250 nan 0.000 0.455 47 P HA -0.049 nan 4.420 nan 0.000 0.260 47 P C -0.336 177.069 177.300 0.175 0.000 1.185 47 P CA 0.441 63.599 63.100 0.097 0.000 0.763 47 P CB 0.191 31.970 31.700 0.132 0.000 0.776 48 A N 3.654 126.549 122.820 0.124 0.000 2.745 48 A HA -0.200 4.122 4.320 0.004 0.000 0.296 48 A C 1.897 179.613 177.584 0.220 0.000 1.500 48 A CA 1.112 53.232 52.037 0.138 0.000 0.766 48 A CB -2.145 16.938 19.000 0.139 0.000 1.030 48 A HN 0.653 nan 8.150 nan 0.000 0.489 49 G N -0.538 108.351 108.800 0.149 0.000 2.491 49 G HA2 -0.091 3.872 3.960 0.004 0.000 0.218 49 G HA3 -0.091 3.872 3.960 0.004 0.000 0.218 49 G C 1.361 176.381 174.900 0.201 0.000 1.180 49 G CA 1.541 46.738 45.100 0.162 0.000 0.774 49 G HN 1.395 nan 8.290 nan 0.000 0.562 50 L N 0.909 122.017 121.223 -0.192 0.000 2.044 50 L HA 0.163 4.505 4.340 0.004 0.000 0.205 50 L C 1.351 178.100 176.870 -0.203 0.000 1.075 50 L CA 1.231 55.717 54.840 -0.591 0.000 0.747 50 L CB -0.662 40.613 42.059 -1.306 0.000 0.903 50 L HN 0.249 nan 8.230 nan 0.000 0.435 54 Q N 0.452 120.237 119.800 -0.025 0.000 2.119 54 Q HA -0.138 4.204 4.340 0.004 0.000 0.201 54 Q C 1.997 177.926 176.000 -0.118 0.000 0.972 54 Q CA 2.291 58.034 55.803 -0.099 0.000 0.847 54 Q CB -0.056 28.616 28.738 -0.110 0.000 0.903 54 Q HN 0.734 nan 8.270 nan 0.000 0.433 55 T N -0.624 113.823 114.554 -0.178 0.000 2.770 55 T HA -0.082 4.270 4.350 0.004 0.000 0.258 55 T C 1.075 175.488 174.700 -0.479 0.000 1.039 55 T CA 1.087 62.937 62.100 -0.416 0.000 1.143 55 T CB -0.180 68.279 68.868 -0.682 0.000 0.866 55 T HN 0.325 nan 8.240 nan 0.000 0.428 56 Y N -0.553 119.773 120.300 0.043 0.000 2.478 56 Y HA 0.240 4.794 4.550 0.006 0.000 0.261 56 Y C 2.384 178.249 175.900 -0.057 0.000 1.127 56 Y CA 0.009 58.123 58.100 0.023 0.000 1.288 56 Y CB 0.191 38.723 38.460 0.119 0.000 1.084 56 Y HN 0.278 nan 8.280 nan 0.000 0.530 57 H N -0.509 118.565 119.070 0.006 0.000 2.320 57 H HA 0.313 4.872 4.556 0.005 0.000 0.318 57 H C -0.015 175.273 175.328 -0.066 0.000 1.098 57 H CA 1.371 57.390 56.048 -0.048 0.000 1.569 57 H CB 0.913 30.660 29.762 -0.026 0.000 1.506 57 H HN 0.073 nan 8.280 nan 0.000 0.632 58 S N -0.611 115.165 115.700 0.127 0.000 2.669 58 S HA 0.086 4.558 4.470 0.004 0.000 0.304 58 S C -0.810 173.730 174.600 -0.100 0.000 1.021 58 S CA -0.537 57.672 58.200 0.014 0.000 0.854 58 S CB 0.750 63.996 63.200 0.077 0.000 1.048 58 S HN 0.444 nan 8.310 nan 0.000 0.452 59 E N 2.164 122.312 120.200 -0.087 0.000 2.437 59 E HA 0.135 4.487 4.350 0.004 0.000 0.189 59 E C 0.634 177.191 176.600 -0.072 0.000 1.054 59 E CA 0.064 56.407 56.400 -0.095 0.000 0.874 59 E CB 0.372 30.027 29.700 -0.075 0.000 1.011 59 E HN 0.655 nan 8.360 nan 0.000 0.474 60 E N 0.380 120.540 120.200 -0.066 0.000 2.372 60 E HA 0.020 4.372 4.350 0.004 0.000 0.201 60 E C 0.130 176.710 176.600 -0.035 0.000 0.938 60 E CA -0.226 56.154 56.400 -0.034 0.000 0.944 60 E CB 0.334 30.026 29.700 -0.014 0.000 0.937 60 E HN 0.058 nan 8.360 nan 0.000 0.495 61 L N 1.415 122.583 121.223 -0.091 0.000 2.554 61 L HA -0.016 4.326 4.340 0.004 0.000 0.293 61 L C 0.053 176.931 176.870 0.014 0.000 1.252 61 L CA 0.504 55.294 54.840 -0.083 0.000 0.862 61 L CB -0.410 41.498 42.059 -0.252 0.000 1.113 61 L HN -0.078 nan 8.230 nan 0.000 0.510 62 Q N 3.501 123.352 119.800 0.084 0.000 2.259 62 Q HA 0.402 4.744 4.340 0.004 0.000 0.249 62 Q C -2.149 173.972 176.000 0.201 0.000 0.914 62 Q CA -1.840 54.035 55.803 0.119 0.000 0.904 62 Q CB 0.922 29.700 28.738 0.067 0.000 1.213 62 Q HN 0.552 nan 8.270 nan 0.000 0.428 63 P HA 0.008 nan 4.420 nan 0.000 0.269 63 P C -1.118 176.153 177.300 -0.047 0.000 1.209 63 P CA 0.022 63.148 63.100 0.044 0.000 0.776 63 P CB 0.681 32.377 31.700 -0.006 0.000 0.876 64 A N 4.573 127.311 122.820 -0.137 0.000 2.322 64 A HA 0.426 4.748 4.320 0.004 0.000 0.269 64 A C -1.305 176.146 177.584 -0.221 0.000 1.094 64 A CA -1.188 50.755 52.037 -0.157 0.000 0.807 64 A CB -0.704 18.204 19.000 -0.152 0.000 1.047 64 A HN 0.378 nan 8.150 nan 0.000 0.487 65 P HA -0.043 nan 4.420 nan 0.000 0.221 65 P C 0.047 177.047 177.300 -0.501 0.000 1.150 65 P CA 1.483 64.249 63.100 -0.557 0.000 0.800 65 P CB -0.020 31.059 31.700 -1.035 0.000 0.787 66 Y N -1.655 118.604 120.300 -0.069 0.000 2.660 66 Y HA 0.432 4.986 4.550 0.006 0.000 0.254 66 Y C 0.672 176.506 175.900 -0.109 0.000 1.176 66 Y CA -0.560 57.490 58.100 -0.084 0.000 1.195 66 Y CB 0.732 39.139 38.460 -0.089 0.000 1.190 66 Y HN -0.151 nan 8.280 nan 0.000 0.535 67 S N -0.464 115.213 115.700 -0.038 0.000 2.543 67 S HA 0.203 4.675 4.470 0.004 0.000 0.271 67 S C -0.017 174.498 174.600 -0.141 0.000 1.148 67 S CA -0.706 57.438 58.200 -0.093 0.000 0.914 67 S CB 0.863 63.988 63.200 -0.126 0.000 1.096 67 S HN 0.392 nan 8.310 nan 0.000 0.471 68 N N 2.013 120.637 118.700 -0.126 0.000 2.322 68 N HA -0.112 4.631 4.740 0.004 0.000 0.189 68 N C 0.674 176.093 175.510 -0.151 0.000 1.012 68 N CA 1.549 54.534 53.050 -0.109 0.000 0.880 68 N CB 0.075 38.510 38.487 -0.087 0.000 0.967 68 N HN 0.708 nan 8.380 nan 0.000 0.439 69 E N -1.262 118.742 120.200 -0.326 0.000 2.660 69 E HA 0.197 4.549 4.350 0.004 0.000 0.216 69 E C 0.049 176.308 176.600 -0.568 0.000 0.986 69 E CA -0.404 55.608 56.400 -0.648 0.000 1.037 69 E CB 1.276 30.301 29.700 -1.125 0.000 1.041 69 E HN 0.147 nan 8.360 nan 0.000 0.480 70 G N 0.443 108.971 108.800 -0.455 0.000 2.389 70 G HA2 0.595 4.557 3.960 0.004 0.000 0.317 70 G HA3 0.595 4.557 3.960 0.004 0.000 0.317 70 G C -0.919 173.587 174.900 -0.657 0.000 1.137 70 G CA -0.327 44.508 45.100 -0.440 0.000 0.870 70 G HN 0.024 nan 8.290 nan 0.000 0.496 71 F N -0.301 119.404 119.950 -0.409 0.000 2.576 71 F HA 0.428 4.954 4.527 -0.002 0.000 0.313 71 F C 0.218 175.798 175.800 -0.367 0.000 1.078 71 F CA -0.985 56.739 58.000 -0.459 0.000 0.921 71 F CB 2.342 40.841 39.000 -0.834 0.000 1.232 71 F HN 0.078 nan 8.300 nan 0.000 0.459 72 L N 2.518 123.776 121.223 0.059 0.000 2.319 72 L HA 0.728 5.070 4.340 0.004 0.000 0.280 72 L C 0.458 177.443 176.870 0.192 0.000 1.099 72 L CA 0.028 54.922 54.840 0.090 0.000 0.828 72 L CB 0.468 42.573 42.059 0.076 0.000 1.150 72 L HN 0.902 nan 8.230 nan 0.000 0.442 73 G N 1.761 110.731 108.800 0.283 0.000 2.350 73 G HA2 0.217 4.179 3.960 0.004 0.000 0.282 73 G HA3 0.217 4.179 3.960 0.004 0.000 0.282 73 G C -0.921 174.230 174.900 0.418 0.000 1.314 73 G CA -0.196 45.124 45.100 0.368 0.000 0.915 73 G HN 0.635 nan 8.290 nan 0.000 0.499 74 T N -2.674 112.053 114.554 0.289 0.000 2.942 74 T HA 0.769 5.121 4.350 0.004 0.000 0.289 74 T C -0.686 174.009 174.700 -0.009 0.000 1.044 74 T CA -0.732 61.454 62.100 0.143 0.000 1.023 74 T CB 2.034 70.946 68.868 0.073 0.000 1.123 74 T HN 1.178 nan 8.240 nan 0.000 0.512 75 V N 2.552 122.414 119.914 -0.087 0.000 2.435 75 V HA 0.426 4.548 4.120 0.004 0.000 0.290 75 V C 0.187 176.178 176.094 -0.171 0.000 1.030 75 V CA -1.044 61.148 62.300 -0.181 0.000 0.881 75 V CB 1.486 33.231 31.823 -0.130 0.000 0.983 75 V HN 0.991 nan 8.190 nan 0.000 0.445 76 N N 3.667 122.244 118.700 -0.204 0.000 2.406 76 N HA 0.091 4.833 4.740 0.004 0.000 0.269 76 N C 1.261 176.647 175.510 -0.206 0.000 1.210 76 N CA 0.590 53.523 53.050 -0.196 0.000 0.966 76 N CB 1.420 39.776 38.487 -0.218 0.000 1.293 76 N HN 0.830 nan 8.380 nan 0.000 0.491 77 G N 2.971 111.592 108.800 -0.298 0.000 2.509 77 G HA2 -0.160 3.802 3.960 0.004 0.000 0.218 77 G HA3 -0.160 3.802 3.960 0.004 0.000 0.218 77 G C 1.055 175.795 174.900 -0.267 0.000 1.124 77 G CA 0.509 45.285 45.100 -0.541 0.000 0.776 77 G HN 0.506 nan 8.290 nan 0.000 0.547 78 K N 0.192 120.518 120.400 -0.124 0.000 2.387 78 K HA 0.243 4.566 4.320 0.004 0.000 0.203 78 K C 0.578 177.376 176.600 0.329 0.000 1.030 78 K CA -0.103 56.173 56.287 -0.019 0.000 1.099 78 K CB 0.995 33.395 32.500 -0.166 0.000 0.863 78 K HN 0.183 nan 8.250 nan 0.000 0.529 79 S N 0.076 115.876 115.700 0.167 0.000 2.745 79 S HA 0.327 4.799 4.470 0.004 0.000 0.292 79 S C 0.898 175.488 174.600 -0.016 0.000 1.127 79 S CA -0.718 57.495 58.200 0.022 0.000 1.007 79 S CB 0.426 63.400 63.200 -0.377 0.000 1.165 79 S HN 0.196 nan 8.310 nan 0.000 0.544 80 F N 0.084 119.725 119.950 -0.515 0.000 2.416 80 F HA 0.283 4.812 4.527 0.002 0.000 0.296 80 F C 1.587 177.283 175.800 -0.174 0.000 1.099 80 F CA 0.523 58.179 58.000 -0.575 0.000 1.427 80 F CB -0.747 37.304 39.000 -1.581 0.000 1.079 80 F HN 0.314 nan 8.300 nan 0.000 0.536 81 L N 0.343 121.327 121.223 -0.399 0.000 2.083 81 L HA -0.204 4.138 4.340 0.004 0.000 0.209 81 L C 2.940 179.939 176.870 0.215 0.000 1.083 81 L CA 1.754 56.576 54.840 -0.030 0.000 0.752 81 L CB -1.020 41.008 42.059 -0.052 0.000 0.899 81 L HN 0.392 nan 8.230 nan 0.000 0.433 82 H N 0.024 119.154 119.070 0.101 0.000 2.343 82 H HA -0.156 4.402 4.556 0.003 0.000 0.303 82 H C 2.183 177.708 175.328 0.329 0.000 1.068 82 H CA 1.502 57.675 56.048 0.208 0.000 1.359 82 H CB 0.111 29.943 29.762 0.116 0.000 1.402 82 H HN 0.308 nan 8.280 nan 0.000 0.515 83 Q N 1.206 121.281 119.800 0.458 0.000 2.112 83 Q HA -0.113 4.229 4.340 0.004 0.000 0.206 83 Q C 1.779 178.059 176.000 0.467 0.000 0.987 83 Q CA 1.819 57.961 55.803 0.564 0.000 0.858 83 Q CB -0.348 28.880 28.738 0.817 0.000 0.905 83 Q HN 0.514 nan 8.270 nan 0.000 0.420 84 A N -0.673 122.397 122.820 0.416 0.000 2.278 84 A HA 0.366 4.688 4.320 0.004 0.000 0.212 84 A C 1.273 179.097 177.584 0.401 0.000 1.213 84 A CA 0.863 53.133 52.037 0.388 0.000 0.840 84 A CB -0.306 18.891 19.000 0.328 0.000 0.866 84 A HN 0.620 nan 8.150 nan 0.000 0.489 85 G N -2.151 106.861 108.800 0.353 0.000 2.160 85 G HA2 -0.314 3.648 3.960 0.004 0.000 0.244 85 G HA3 -0.314 3.648 3.960 0.004 0.000 0.244 85 G C 0.318 175.395 174.900 0.295 0.000 1.022 85 G CA 0.547 45.859 45.100 0.353 0.000 0.741 85 G HN 0.455 nan 8.290 nan 0.000 0.508 86 Y N 0.600 121.024 120.300 0.207 0.000 2.511 86 Y HA 0.362 4.914 4.550 0.002 0.000 0.279 86 Y C 1.364 177.523 175.900 0.432 0.000 1.157 86 Y CA 0.694 58.929 58.100 0.224 0.000 1.300 86 Y CB 0.625 39.218 38.460 0.222 0.000 1.052 86 Y HN 0.479 nan 8.280 nan 0.000 0.529 87 E N -1.180 119.411 120.200 0.653 0.000 2.308 87 E HA 0.242 4.595 4.350 0.004 0.000 0.275 87 E C -1.945 175.074 176.600 0.698 0.000 0.890 87 E CA -0.914 55.914 56.400 0.712 0.000 0.754 87 E CB 2.334 32.302 29.700 0.446 0.000 1.207 87 E HN -0.006 nan 8.360 nan 0.000 0.426 88 Y N 1.753 122.359 120.300 0.510 0.000 2.326 88 Y HA 0.219 4.771 4.550 0.003 0.000 0.329 88 Y C -0.419 175.624 175.900 0.238 0.000 0.973 88 Y CA -0.681 57.520 58.100 0.168 0.000 1.162 88 Y CB 1.393 39.606 38.460 -0.410 0.000 1.147 88 Y HN 0.532 nan 8.280 nan 0.000 0.456 89 S N 5.437 121.191 115.700 0.090 0.000 2.528 89 S HA 0.436 4.909 4.470 0.004 0.000 0.277 89 S C -0.665 174.052 174.600 0.194 0.000 1.297 89 S CA -0.577 57.742 58.200 0.199 0.000 1.052 89 S CB 1.494 64.753 63.200 0.099 0.000 0.917 89 S HN 0.782 nan 8.310 nan 0.000 0.492 90 Q N 1.264 121.202 119.800 0.230 0.000 2.327 90 Q HA 0.262 4.604 4.340 0.004 0.000 0.265 90 Q C -1.364 174.714 176.000 0.130 0.000 0.993 90 Q CA -0.568 55.342 55.803 0.178 0.000 0.885 90 Q CB 1.655 30.492 28.738 0.165 0.000 1.379 90 Q HN 0.908 nan 8.270 nan 0.000 0.408 91 E N 4.090 124.352 120.200 0.104 0.000 2.373 91 E HA 0.175 4.527 4.350 0.004 0.000 0.267 91 E C -2.118 174.533 176.600 0.084 0.000 1.032 91 E CA -1.034 55.427 56.400 0.101 0.000 0.889 91 E CB 0.869 30.631 29.700 0.104 0.000 0.984 91 E HN 0.341 nan 8.360 nan 0.000 0.425 92 P HA -0.262 nan 4.420 nan 0.000 0.216 92 P C 1.188 178.615 177.300 0.212 0.000 1.153 92 P CA 2.160 65.336 63.100 0.126 0.000 0.858 92 P CB 0.015 31.784 31.700 0.115 0.000 0.789 93 S N -1.343 114.456 115.700 0.165 0.000 2.428 93 S HA 0.105 4.577 4.470 0.004 0.000 0.230 93 S C 1.262 175.663 174.600 -0.332 0.000 1.014 93 S CA 0.379 58.589 58.200 0.016 0.000 0.957 93 S CB -1.123 62.123 63.200 0.077 0.000 0.784 93 S HN 0.140 nan 8.310 nan 0.000 0.499 97 V N 1.309 121.062 119.914 -0.268 0.000 2.270 97 V HA -0.054 4.069 4.120 0.004 0.000 0.245 97 V C 2.479 178.478 176.094 -0.158 0.000 1.043 97 V CA 2.391 64.567 62.300 -0.208 0.000 1.014 97 V CB -1.489 30.211 31.823 -0.204 0.000 0.645 97 V HN 0.506 nan 8.190 nan 0.000 0.447 98 G N -0.598 108.107 108.800 -0.158 0.000 2.422 98 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 98 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 98 G C 1.686 176.516 174.900 -0.116 0.000 1.146 98 G CA 1.585 46.603 45.100 -0.137 0.000 0.769 98 G HN 0.475 nan 8.290 nan 0.000 0.547 99 T N 1.518 116.004 114.554 -0.113 0.000 2.777 99 T HA 0.076 4.428 4.350 0.004 0.000 0.266 99 T C 2.847 177.499 174.700 -0.081 0.000 1.040 99 T CA 1.347 63.394 62.100 -0.088 0.000 1.141 99 T CB -0.359 68.469 68.868 -0.067 0.000 0.868 99 T HN 0.362 nan 8.240 nan 0.000 0.444 100 A N 1.558 124.319 122.820 -0.097 0.000 1.940 100 A HA 0.054 4.376 4.320 0.004 0.000 0.219 100 A C 2.618 180.158 177.584 -0.074 0.000 1.176 100 A CA 1.940 53.924 52.037 -0.089 0.000 0.631 100 A CB -1.080 17.851 19.000 -0.115 0.000 0.814 100 A HN 0.513 nan 8.150 nan 0.000 0.446 101 A N -0.706 122.066 122.820 -0.080 0.000 1.933 101 A HA 0.306 4.628 4.320 0.004 0.000 0.218 101 A C 1.747 179.298 177.584 -0.055 0.000 1.175 101 A CA 1.530 53.526 52.037 -0.068 0.000 0.628 101 A CB -1.168 17.784 19.000 -0.080 0.000 0.814 101 A HN 2.086 nan 8.150 nan 0.000 0.444 102 A N -1.371 121.415 122.820 -0.056 0.000 2.208 102 A HA 0.092 4.415 4.320 0.004 0.000 0.277 102 A C 0.751 178.314 177.584 -0.035 0.000 1.377 102 A CA 0.667 52.677 52.037 -0.044 0.000 0.758 102 A CB -2.194 16.785 19.000 -0.036 0.000 1.122 102 A HN 2.110 nan 8.150 nan 0.000 0.350 103 A N 0.930 123.728 122.820 -0.037 0.000 2.483 103 A HA 0.490 4.812 4.320 0.004 0.000 0.238 103 A C 0.620 178.194 177.584 -0.016 0.000 1.070 103 A CA 0.807 52.828 52.037 -0.025 0.000 0.770 103 A CB 0.201 19.185 19.000 -0.026 0.000 1.008 103 A HN 0.756 nan 8.150 nan 0.000 0.497 104 K N 1.791 122.187 120.400 -0.007 0.000 2.259 104 K HA 0.471 4.793 4.320 0.004 0.000 0.252 104 K C -2.839 173.764 176.600 0.005 0.000 0.936 104 K CA -1.905 54.380 56.287 -0.003 0.000 0.810 104 K CB 1.386 33.884 32.500 -0.003 0.000 1.143 104 K HN 0.348 nan 8.250 nan 0.000 0.427 105 P HA -0.103 nan 4.420 nan 0.000 0.260 105 P C 0.558 177.867 177.300 0.016 0.000 1.172 105 P CA 1.248 64.358 63.100 0.016 0.000 0.760 105 P CB 0.357 32.065 31.700 0.014 0.000 0.773 106 G N 1.874 110.687 108.800 0.023 0.000 2.194 106 G HA2 -0.215 3.747 3.960 0.004 0.000 0.236 106 G HA3 -0.215 3.747 3.960 0.004 0.000 0.236 106 G C 0.156 175.062 174.900 0.009 0.000 0.987 106 G CA -0.363 44.748 45.100 0.019 0.000 0.635 106 G HN 0.536 nan 8.290 nan 0.000 0.520 107 E N 0.628 120.836 120.200 0.012 0.000 2.392 107 E HA 0.412 4.764 4.350 0.004 0.000 0.259 107 E C 0.090 176.704 176.600 0.024 0.000 1.108 107 E CA -0.141 56.262 56.400 0.006 0.000 0.916 107 E CB 0.541 30.248 29.700 0.012 0.000 0.989 107 E HN 0.275 nan 8.360 nan 0.000 0.432 108 K N 1.384 121.785 120.400 0.000 0.000 2.262 108 K HA 0.322 4.644 4.320 0.004 0.000 0.282 108 K C -1.035 175.745 176.600 0.299 0.000 1.066 108 K CA -0.353 55.984 56.287 0.083 0.000 0.901 108 K CB 1.166 33.495 32.500 -0.284 0.000 1.089 108 K HN 0.129 nan 8.250 nan 0.000 0.476 109 V N 4.312 124.407 119.914 0.302 0.000 2.656 109 V HA 0.381 4.503 4.120 0.004 0.000 0.307 109 V C -1.053 174.932 176.094 -0.181 0.000 1.051 109 V CA -1.065 61.280 62.300 0.075 0.000 0.893 109 V CB 1.746 33.573 31.823 0.007 0.000 0.999 109 V HN 0.537 nan 8.190 nan 0.000 0.426 110 L N 3.349 124.215 121.223 -0.596 0.000 2.333 110 L HA 0.707 5.049 4.340 0.004 0.000 0.280 110 L C -0.773 175.841 176.870 -0.426 0.000 1.004 110 L CA 0.069 54.413 54.840 -0.826 0.000 0.820 110 L CB 1.714 42.789 42.059 -1.640 0.000 1.247 110 L HN 0.668 nan 8.230 nan 0.000 0.416 111 D N 3.940 124.162 120.400 -0.296 0.000 2.454 111 D HA 0.150 4.793 4.640 0.004 0.000 0.225 111 D C 0.574 176.766 176.300 -0.180 0.000 1.081 111 D CA -0.238 53.644 54.000 -0.197 0.000 0.864 111 D CB 1.224 41.940 40.800 -0.140 0.000 1.040 111 D HN 0.588 nan 8.370 nan 0.000 0.517 112 L N 3.171 124.292 121.223 -0.170 0.000 2.131 112 L HA 0.146 4.488 4.340 0.004 0.000 0.206 112 L C 0.376 177.198 176.870 -0.081 0.000 1.087 112 L CA 1.069 55.826 54.840 -0.138 0.000 0.767 112 L CB 0.273 42.257 42.059 -0.125 0.000 0.917 112 L HN 0.447 nan 8.230 nan 0.000 0.441 113 C N 0.231 119.493 119.300 -0.062 0.000 2.492 113 C HA 0.701 5.163 4.460 0.004 0.000 0.284 113 C C 1.410 176.387 174.990 -0.023 0.000 1.082 113 C CA -0.483 58.516 59.018 -0.032 0.000 1.555 113 C CB -0.465 27.265 27.740 -0.017 0.000 1.798 113 C HN 0.506 nan 8.230 nan 0.000 0.413 114 A N 1.383 124.192 122.820 -0.018 0.000 2.085 114 A HA 0.605 4.927 4.320 0.004 0.000 0.208 114 A C 1.379 178.964 177.584 0.002 0.000 1.191 114 A CA 0.618 52.639 52.037 -0.026 0.000 0.799 114 A CB -0.152 18.823 19.000 -0.042 0.000 0.877 114 A HN 0.856 nan 8.150 nan 0.000 0.473 115 A N 0.863 123.705 122.820 0.037 0.000 2.498 115 A HA 0.453 4.775 4.320 0.004 0.000 0.239 115 A C -0.947 176.673 177.584 0.060 0.000 1.068 115 A CA -0.514 51.560 52.037 0.061 0.000 0.766 115 A CB -0.157 18.896 19.000 0.089 0.000 1.003 115 A HN 0.239 nan 8.150 nan 0.000 0.497 116 P HA 0.184 nan 4.420 nan 0.000 0.231 116 P C 0.736 178.118 177.300 0.137 0.000 1.168 116 P CA 1.217 64.378 63.100 0.102 0.000 0.779 116 P CB 0.449 32.215 31.700 0.110 0.000 0.844 117 G N -1.977 106.874 108.800 0.085 0.000 2.200 117 G HA2 -0.107 3.855 3.960 0.004 0.000 0.145 117 G HA3 -0.107 3.855 3.960 0.004 0.000 0.145 117 G C 1.112 175.846 174.900 -0.275 0.000 1.021 117 G CA -0.072 45.011 45.100 -0.029 0.000 0.720 117 G HN 0.400 nan 8.290 nan 0.000 0.494 118 G N 1.024 109.745 108.800 -0.130 0.000 2.476 118 G HA2 -0.156 3.807 3.960 0.004 0.000 0.218 118 G HA3 -0.156 3.807 3.960 0.004 0.000 0.218 118 G C 1.650 176.326 174.900 -0.374 0.000 1.164 118 G CA 1.829 46.768 45.100 -0.267 0.000 0.768 118 G HN 0.545 nan 8.290 nan 0.000 0.560 119 K N 0.969 121.227 120.400 -0.236 0.000 2.116 119 K HA 0.139 4.461 4.320 0.004 0.000 0.203 119 K C 2.819 179.280 176.600 -0.230 0.000 1.052 119 K CA 0.988 57.146 56.287 -0.216 0.000 0.952 119 K CB -0.295 32.115 32.500 -0.151 0.000 0.729 119 K HN 0.237 nan 8.250 nan 0.000 0.446 120 S N 0.169 115.734 115.700 -0.225 0.000 2.399 120 S HA -0.145 4.327 4.470 0.004 0.000 0.231 120 S C 2.005 176.470 174.600 -0.225 0.000 1.022 120 S CA 1.680 59.772 58.200 -0.179 0.000 0.983 120 S CB -0.430 62.689 63.200 -0.135 0.000 0.803 120 S HN 0.335 nan 8.310 nan 0.000 0.480 121 T N 2.527 116.818 114.554 -0.439 0.000 2.857 121 T HA -0.086 4.266 4.350 0.004 0.000 0.266 121 T C 2.111 176.572 174.700 -0.397 0.000 1.048 121 T CA 1.217 62.903 62.100 -0.690 0.000 1.139 121 T CB -0.210 67.738 68.868 -1.533 0.000 0.874 121 T HN 0.674 nan 8.240 nan 0.000 0.455 122 Q N 0.419 120.011 119.800 -0.346 0.000 2.230 122 Q HA 0.045 4.387 4.340 0.004 0.000 0.202 122 Q C 2.218 178.163 176.000 -0.092 0.000 0.963 122 Q CA 0.986 56.685 55.803 -0.174 0.000 0.866 122 Q CB -0.581 28.042 28.738 -0.192 0.000 0.931 122 Q HN 0.427 nan 8.270 nan 0.000 0.452 123 L N 1.064 122.226 121.223 -0.101 0.000 2.027 123 L HA -0.125 4.217 4.340 0.004 0.000 0.206 123 L C 2.758 179.624 176.870 -0.008 0.000 1.074 123 L CA 1.129 55.933 54.840 -0.059 0.000 0.745 123 L CB -0.704 41.313 42.059 -0.070 0.000 0.898 123 L HN 0.316 nan 8.230 nan 0.000 0.433 124 A N 0.080 122.915 122.820 0.026 0.000 1.933 124 A HA -0.175 4.147 4.320 0.004 0.000 0.218 124 A C 2.525 180.171 177.584 0.104 0.000 1.175 124 A CA 1.736 53.828 52.037 0.092 0.000 0.628 124 A CB -0.691 18.410 19.000 0.169 0.000 0.814 124 A HN 0.411 nan 8.150 nan 0.000 0.444 125 A N -0.763 122.142 122.820 0.141 0.000 1.933 125 A HA -0.066 4.256 4.320 0.004 0.000 0.218 125 A C 1.571 179.152 177.584 -0.005 0.000 1.175 125 A CA 1.162 53.242 52.037 0.072 0.000 0.628 125 A CB -0.355 18.696 19.000 0.085 0.000 0.814 125 A HN 0.693 nan 8.150 nan 0.000 0.444 129 G N 1.387 110.216 108.800 0.049 0.000 2.184 129 G HA2 -0.337 3.625 3.960 0.004 0.000 0.264 129 G HA3 -0.337 3.625 3.960 0.004 0.000 0.264 129 G C -0.129 174.813 174.900 0.071 0.000 0.975 129 G CA 0.586 45.727 45.100 0.068 0.000 0.642 129 G HN 0.217 nan 8.290 nan 0.000 0.536 130 K N 0.339 120.773 120.400 0.057 0.000 2.123 130 K HA 0.598 4.920 4.320 0.004 0.000 0.259 130 K C 0.904 177.539 176.600 0.057 0.000 0.960 130 K CA -0.026 56.293 56.287 0.055 0.000 0.872 130 K CB 1.723 34.247 32.500 0.040 0.000 1.079 130 K HN 1.288 nan 8.250 nan 0.000 0.440 131 G N 0.965 109.801 108.800 0.061 0.000 2.568 131 G HA2 -0.210 3.752 3.960 0.004 0.000 0.222 131 G HA3 -0.210 3.752 3.960 0.004 0.000 0.222 131 G C -1.675 173.283 174.900 0.097 0.000 1.321 131 G CA -0.460 44.678 45.100 0.065 0.000 0.893 131 G HN 0.506 nan 8.290 nan 0.000 0.569 132 L N -0.422 120.872 121.223 0.118 0.000 2.439 132 L HA 0.809 5.151 4.340 0.004 0.000 0.270 132 L C -0.621 176.361 176.870 0.186 0.000 0.972 132 L CA -0.766 54.176 54.840 0.171 0.000 0.836 132 L CB 1.689 43.892 42.059 0.239 0.000 1.255 132 L HN 0.924 nan 8.230 nan 0.000 0.404 133 L N 6.633 127.947 121.223 0.151 0.000 2.294 133 L HA 0.569 4.911 4.340 0.004 0.000 0.283 133 L C -0.936 175.995 176.870 0.102 0.000 1.015 133 L CA -0.697 54.207 54.840 0.107 0.000 0.831 133 L CB 1.684 43.783 42.059 0.068 0.000 1.217 133 L HN 0.632 nan 8.230 nan 0.000 0.420 134 V N 4.320 124.286 119.914 0.087 0.000 2.394 134 V HA 0.580 4.702 4.120 0.004 0.000 0.282 134 V C -0.237 175.798 176.094 -0.098 0.000 1.031 134 V CA 0.122 62.426 62.300 0.007 0.000 0.881 134 V CB 1.743 33.567 31.823 0.001 0.000 0.982 134 V HN 0.826 nan 8.190 nan 0.000 0.451 135 T N 6.176 120.696 114.554 -0.057 0.000 2.833 135 T HA 0.401 4.754 4.350 0.004 0.000 0.297 135 T C -0.493 174.178 174.700 -0.049 0.000 1.015 135 T CA -0.244 61.817 62.100 -0.065 0.000 0.963 135 T CB 0.665 69.516 68.868 -0.029 0.000 0.955 135 T HN 0.918 nan 8.240 nan 0.000 0.449 136 N N 2.265 120.924 118.700 -0.069 0.000 2.362 136 N HA 0.516 5.258 4.740 0.004 0.000 0.298 136 N C -1.029 174.465 175.510 -0.025 0.000 1.048 136 N CA -0.547 52.481 53.050 -0.038 0.000 0.858 136 N CB 1.350 39.807 38.487 -0.050 0.000 1.218 136 N HN 0.525 nan 8.380 nan 0.000 0.488 137 E N 3.162 123.357 120.200 -0.009 0.000 2.272 137 E HA 0.289 4.641 4.350 0.004 0.000 0.269 137 E C -0.374 176.205 176.600 -0.035 0.000 0.877 137 E CA -0.564 55.837 56.400 0.001 0.000 0.755 137 E CB 1.119 30.844 29.700 0.042 0.000 1.192 137 E HN 0.657 nan 8.360 nan 0.000 0.422 138 I N 3.104 123.614 120.570 -0.101 0.000 2.584 138 I HA 0.201 4.373 4.170 0.004 0.000 0.255 138 I C -0.146 175.795 176.117 -0.295 0.000 1.145 138 I CA 0.146 61.302 61.300 -0.240 0.000 1.462 138 I CB 0.257 38.034 38.000 -0.372 0.000 1.102 138 I HN 0.426 nan 8.210 nan 0.000 0.433 139 F N 2.266 122.208 119.950 -0.013 0.000 2.421 139 F HA 0.247 4.776 4.527 0.003 0.000 0.358 139 F C -1.447 174.342 175.800 -0.019 0.000 1.115 139 F CA -1.937 56.055 58.000 -0.014 0.000 1.160 139 F CB 0.227 39.225 39.000 -0.004 0.000 1.123 139 F HN -0.089 nan 8.300 nan 0.000 0.508 140 P HA -0.222 nan 4.420 nan 0.000 0.216 140 P C 1.117 178.461 177.300 0.073 0.000 1.150 140 P CA 1.840 64.976 63.100 0.060 0.000 0.837 140 P CB 0.067 31.788 31.700 0.034 0.000 0.786 141 K N -0.017 120.439 120.400 0.094 0.000 2.057 141 K HA -0.088 4.234 4.320 0.004 0.000 0.207 141 K C 2.157 178.796 176.600 0.064 0.000 1.049 141 K CA 1.247 57.569 56.287 0.059 0.000 0.931 141 K CB -0.612 31.907 32.500 0.031 0.000 0.714 141 K HN -0.001 nan 8.250 nan 0.000 0.440 142 R N 0.578 121.138 120.500 0.101 0.000 2.115 142 R HA 0.074 4.416 4.340 0.004 0.000 0.226 142 R C 2.537 178.890 176.300 0.088 0.000 1.100 142 R CA 0.930 57.087 56.100 0.094 0.000 0.980 142 R CB -0.363 30.020 30.300 0.138 0.000 0.875 142 R HN 0.354 nan 8.270 nan 0.000 0.445 143 A N 1.478 124.349 122.820 0.086 0.000 1.933 143 A HA -0.226 4.096 4.320 0.004 0.000 0.218 143 A C 2.031 179.649 177.584 0.057 0.000 1.175 143 A CA 1.552 53.624 52.037 0.058 0.000 0.628 143 A CB -0.257 18.762 19.000 0.032 0.000 0.814 143 A HN 0.083 nan 8.150 nan 0.000 0.444 144 K N 0.011 120.444 120.400 0.055 0.000 2.026 144 K HA -0.101 4.221 4.320 0.004 0.000 0.208 144 K C 1.653 178.296 176.600 0.071 0.000 1.048 144 K CA 1.574 57.895 56.287 0.056 0.000 0.929 144 K CB -0.332 32.195 32.500 0.046 0.000 0.713 144 K HN 0.378 nan 8.250 nan 0.000 0.439 145 I N 0.920 121.532 120.570 0.071 0.000 2.179 145 I HA -0.224 3.948 4.170 0.004 0.000 0.242 145 I C 2.225 178.403 176.117 0.101 0.000 1.088 145 I CA 0.941 62.290 61.300 0.082 0.000 1.357 145 I CB -1.288 36.753 38.000 0.069 0.000 1.051 145 I HN 0.243 nan 8.210 nan 0.000 0.409 146 L N 0.732 122.010 121.223 0.092 0.000 2.012 146 L HA -0.202 4.140 4.340 0.004 0.000 0.210 146 L C 2.783 179.716 176.870 0.105 0.000 1.073 146 L CA 2.226 57.123 54.840 0.094 0.000 0.748 146 L CB -0.938 41.161 42.059 0.067 0.000 0.891 146 L HN 0.200 nan 8.230 nan 0.000 0.431 147 S N -0.823 114.936 115.700 0.098 0.000 2.370 147 S HA -0.239 4.233 4.470 0.004 0.000 0.226 147 S C 1.895 176.585 174.600 0.149 0.000 1.033 147 S CA 1.693 59.963 58.200 0.116 0.000 1.011 147 S CB -0.388 62.872 63.200 0.100 0.000 0.852 147 S HN 0.677 nan 8.310 nan 0.000 0.457 148 E N 0.549 120.836 120.200 0.144 0.000 2.150 148 E HA -0.060 4.292 4.350 0.004 0.000 0.193 148 E C 2.008 178.732 176.600 0.208 0.000 0.985 148 E CA 0.868 57.371 56.400 0.171 0.000 0.814 148 E CB -0.114 29.674 29.700 0.146 0.000 0.752 148 E HN 0.495 nan 8.360 nan 0.000 0.466 149 N N 0.661 119.483 118.700 0.203 0.000 2.216 149 N HA -0.104 4.638 4.740 0.004 0.000 0.183 149 N C 1.791 177.469 175.510 0.280 0.000 1.017 149 N CA 0.726 53.932 53.050 0.261 0.000 0.861 149 N CB -0.025 38.647 38.487 0.308 0.000 0.986 149 N HN 0.084 nan 8.380 nan 0.000 0.428 150 I N 2.053 122.751 120.570 0.213 0.000 2.163 150 I HA -0.224 3.948 4.170 0.004 0.000 0.243 150 I C 2.475 178.749 176.117 0.263 0.000 1.085 150 I CA 1.164 62.595 61.300 0.218 0.000 1.347 150 I CB -0.550 37.546 38.000 0.160 0.000 1.044 150 I HN 0.234 nan 8.210 nan 0.000 0.408 151 E N 0.424 120.765 120.200 0.234 0.000 2.085 151 E HA -0.308 4.045 4.350 0.004 0.000 0.194 151 E C 2.496 179.214 176.600 0.197 0.000 0.994 151 E CA 1.359 57.886 56.400 0.212 0.000 0.801 151 E CB -0.137 29.696 29.700 0.221 0.000 0.743 151 E HN 0.356 nan 8.360 nan 0.000 0.453 152 R N -0.088 120.566 120.500 0.257 0.000 2.096 152 R HA -0.151 4.191 4.340 0.004 0.000 0.235 152 R C 2.203 178.681 176.300 0.297 0.000 1.127 152 R CA 1.504 57.759 56.100 0.259 0.000 0.968 152 R CB -0.482 29.993 30.300 0.291 0.000 0.861 152 R HN 0.468 nan 8.270 nan 0.000 0.440 153 W N 0.771 122.140 121.300 0.114 0.000 2.699 153 W HA 0.006 4.667 4.660 0.002 0.000 0.249 153 W C 0.334 176.883 176.519 0.051 0.000 1.280 153 W CA 1.026 58.428 57.345 0.093 0.000 1.345 153 W CB 0.311 29.823 29.460 0.086 0.000 1.128 153 W HN 0.477 nan 8.180 nan 0.000 0.642 154 G N 1.451 110.331 108.800 0.134 0.000 2.149 154 G HA2 -0.273 3.690 3.960 0.004 0.000 0.235 154 G HA3 -0.273 3.690 3.960 0.004 0.000 0.235 154 G C -0.394 174.547 174.900 0.069 0.000 1.018 154 G CA 0.068 45.188 45.100 0.034 0.000 0.728 154 G HN 0.043 nan 8.290 nan 0.000 0.508 155 V N 1.325 121.334 119.914 0.158 0.000 2.488 155 V HA 0.464 4.587 4.120 0.004 0.000 0.277 155 V C 1.495 177.685 176.094 0.160 0.000 1.046 155 V CA 0.791 63.191 62.300 0.166 0.000 0.986 155 V CB 1.410 33.360 31.823 0.213 0.000 0.989 155 V HN 0.846 nan 8.190 nan 0.000 0.475 156 S N 2.219 118.008 115.700 0.148 0.000 2.523 156 S HA 0.022 4.494 4.470 0.004 0.000 0.217 156 S C 0.895 175.602 174.600 0.178 0.000 0.996 156 S CA 0.111 58.413 58.200 0.170 0.000 0.921 156 S CB -0.102 63.200 63.200 0.170 0.000 0.829 156 S HN 0.835 nan 8.310 nan 0.000 0.495 157 N N 1.785 120.579 118.700 0.157 0.000 2.338 157 N HA 0.412 5.155 4.740 0.004 0.000 0.251 157 N C -0.329 175.269 175.510 0.147 0.000 1.199 157 N CA -0.249 52.891 53.050 0.150 0.000 0.879 157 N CB 0.395 38.959 38.487 0.128 0.000 1.159 157 N HN 0.385 nan 8.380 nan 0.000 0.514 158 A N 0.635 123.546 122.820 0.152 0.000 2.324 158 A HA 0.687 5.009 4.320 0.004 0.000 0.330 158 A C -0.561 177.096 177.584 0.121 0.000 1.165 158 A CA -0.647 51.468 52.037 0.130 0.000 0.813 158 A CB 0.900 19.972 19.000 0.120 0.000 1.197 158 A HN 0.218 nan 8.150 nan 0.000 0.484 159 I N 2.977 123.605 120.570 0.096 0.000 2.355 159 I HA 0.259 4.432 4.170 0.004 0.000 0.288 159 I C -0.309 175.830 176.117 0.037 0.000 0.999 159 I CA -0.526 60.809 61.300 0.058 0.000 1.163 159 I CB 1.076 39.123 38.000 0.079 0.000 1.316 159 I HN 0.261 nan 8.210 nan 0.000 0.454 160 V N 6.546 126.470 119.914 0.017 0.000 2.406 160 V HA 0.334 4.457 4.120 0.004 0.000 0.272 160 V C 0.576 176.671 176.094 0.002 0.000 1.043 160 V CA -0.079 62.230 62.300 0.016 0.000 0.915 160 V CB 1.429 33.272 31.823 0.034 0.000 0.988 160 V HN 0.778 nan 8.190 nan 0.000 0.466 161 T N 4.420 118.983 114.554 0.015 0.000 2.918 161 T HA 0.330 4.682 4.350 0.004 0.000 0.286 161 T C 0.160 174.878 174.700 0.030 0.000 1.026 161 T CA -0.507 61.623 62.100 0.051 0.000 1.031 161 T CB 0.940 69.862 68.868 0.089 0.000 1.046 161 T HN 0.751 nan 8.240 nan 0.000 0.479 162 N N 2.017 120.716 118.700 -0.002 0.000 2.844 162 N HA 0.239 4.981 4.740 0.004 0.000 0.268 162 N C -1.296 174.028 175.510 -0.309 0.000 1.574 162 N CA -0.223 52.751 53.050 -0.127 0.000 0.838 162 N CB 0.213 38.603 38.487 -0.160 0.000 1.177 162 N HN 0.609 nan 8.380 nan 0.000 0.495 163 H N -0.366 118.668 119.070 -0.060 0.000 2.980 163 H HA 0.513 5.071 4.556 0.003 0.000 0.367 163 H C -0.572 174.712 175.328 -0.073 0.000 1.206 163 H CA -0.525 55.488 56.048 -0.059 0.000 1.126 163 H CB 1.896 31.637 29.762 -0.036 0.000 1.838 163 H HN 0.376 nan 8.280 nan 0.000 0.552 164 A N 2.235 125.102 122.820 0.077 0.000 2.371 164 A HA 0.254 4.576 4.320 0.004 0.000 0.257 164 A C -1.542 176.068 177.584 0.044 0.000 1.089 164 A CA -1.098 50.947 52.037 0.013 0.000 0.794 164 A CB -0.005 18.991 19.000 -0.006 0.000 1.029 164 A HN 0.630 nan 8.150 nan 0.000 0.488 165 P HA -0.283 nan 4.420 nan 0.000 0.217 165 P C 1.695 179.017 177.300 0.036 0.000 1.162 165 P CA 2.814 65.923 63.100 0.014 0.000 0.901 165 P CB 0.086 31.785 31.700 -0.001 0.000 0.793 166 A N -0.213 122.627 122.820 0.034 0.000 1.940 166 A HA -0.260 4.062 4.320 0.004 0.000 0.219 166 A C 2.070 179.685 177.584 0.051 0.000 1.176 166 A CA 1.827 53.889 52.037 0.042 0.000 0.631 166 A CB -1.308 17.711 19.000 0.032 0.000 0.814 166 A HN 0.255 nan 8.150 nan 0.000 0.446 167 E N -0.324 119.908 120.200 0.054 0.000 2.265 167 E HA -0.121 4.231 4.350 0.004 0.000 0.196 167 E C 1.628 178.232 176.600 0.007 0.000 0.996 167 E CA 0.864 57.291 56.400 0.044 0.000 0.832 167 E CB -0.239 29.531 29.700 0.116 0.000 0.756 167 E HN 0.665 nan 8.360 nan 0.000 0.491 168 L N -0.016 121.232 121.223 0.043 0.000 2.307 168 L HA -0.064 4.279 4.340 0.004 0.000 0.211 168 L C 2.256 179.284 176.870 0.265 0.000 1.099 168 L CA 0.085 55.013 54.840 0.146 0.000 0.816 168 L CB -0.071 42.087 42.059 0.165 0.000 0.952 168 L HN 0.023 nan 8.230 nan 0.000 0.455 169 V N 0.876 120.888 119.914 0.164 0.000 2.252 169 V HA -0.209 3.913 4.120 0.004 0.000 0.249 169 V C -0.106 176.038 176.094 0.083 0.000 1.056 169 V CA 2.181 64.565 62.300 0.140 0.000 1.022 169 V CB -1.666 30.209 31.823 0.086 0.000 0.641 169 V HN 0.342 nan 8.190 nan 0.000 0.445 170 P HA -0.158 nan 4.420 nan 0.000 0.217 170 P C 1.454 178.593 177.300 -0.269 0.000 1.148 170 P CA 1.557 64.576 63.100 -0.134 0.000 0.828 170 P CB -0.188 31.381 31.700 -0.218 0.000 0.783 171 H N -3.296 115.644 119.070 -0.216 0.000 2.512 171 H HA 0.172 4.730 4.556 0.004 0.000 0.279 171 H C 0.795 175.651 175.328 -0.787 0.000 0.999 171 H CA 0.922 56.651 56.048 -0.532 0.000 1.283 171 H CB 0.014 29.341 29.762 -0.726 0.000 1.421 171 H HN 0.251 nan 8.280 nan 0.000 0.554 172 F N 0.066 119.983 119.950 -0.055 0.000 2.817 172 F HA 0.150 4.680 4.527 0.004 0.000 0.319 172 F C 0.858 176.678 175.800 0.032 0.000 1.136 172 F CA -0.377 57.544 58.000 -0.132 0.000 1.177 172 F CB 0.855 39.844 39.000 -0.019 0.000 1.088 172 F HN -0.197 nan 8.300 nan 0.000 0.520 173 S N 0.707 116.499 115.700 0.152 0.000 2.575 173 S HA 0.293 4.765 4.470 0.004 0.000 0.295 173 S C 1.353 176.037 174.600 0.141 0.000 1.267 173 S CA 1.159 59.440 58.200 0.135 0.000 1.074 173 S CB 0.105 63.361 63.200 0.093 0.000 0.829 173 S HN 0.894 nan 8.310 nan 0.000 0.497 174 G N 4.355 113.238 108.800 0.137 0.000 2.233 174 G HA2 -0.319 3.643 3.960 0.004 0.000 0.270 174 G HA3 -0.319 3.643 3.960 0.004 0.000 0.270 174 G C 0.300 175.278 174.900 0.130 0.000 1.011 174 G CA 0.695 45.868 45.100 0.123 0.000 0.762 174 G HN 0.837 nan 8.290 nan 0.000 0.511 175 F N -0.101 119.826 119.950 -0.037 0.000 2.262 175 F HA 0.521 5.050 4.527 0.004 0.000 0.292 175 F C 1.177 176.822 175.800 -0.258 0.000 1.081 175 F CA -0.143 57.737 58.000 -0.200 0.000 1.355 175 F CB 0.185 38.996 39.000 -0.314 0.000 1.069 175 F HN 0.064 nan 8.300 nan 0.000 0.506 176 F N 1.388 121.378 119.950 0.066 0.000 2.385 176 F HA 0.187 4.716 4.527 0.003 0.000 0.336 176 F C 1.522 177.274 175.800 -0.081 0.000 1.100 176 F CA -0.620 57.344 58.000 -0.060 0.000 1.116 176 F CB 0.538 39.554 39.000 0.026 0.000 1.166 176 F HN -0.091 nan 8.300 nan 0.000 0.511 177 D N 0.964 121.421 120.400 0.095 0.000 2.224 177 D HA -0.065 4.578 4.640 0.004 0.000 0.205 177 D C 0.646 176.982 176.300 0.061 0.000 0.965 177 D CA 1.264 55.293 54.000 0.048 0.000 0.852 177 D CB 0.305 41.111 40.800 0.010 0.000 0.947 177 D HN 0.386 nan 8.370 nan 0.000 0.494 178 R N -0.061 120.488 120.500 0.082 0.000 2.536 178 R HA 0.437 4.779 4.340 0.004 0.000 0.269 178 R C -1.855 174.398 176.300 -0.078 0.000 1.113 178 R CA -0.355 55.746 56.100 0.003 0.000 0.948 178 R CB 1.345 31.639 30.300 -0.010 0.000 1.237 178 R HN -0.176 nan 8.270 nan 0.000 0.441 179 I N 4.238 124.745 120.570 -0.105 0.000 2.533 179 I HA 0.383 4.555 4.170 0.004 0.000 0.290 179 I C -0.728 175.311 176.117 -0.129 0.000 1.056 179 I CA -1.209 59.977 61.300 -0.191 0.000 1.057 179 I CB 2.369 40.250 38.000 -0.199 0.000 1.240 179 I HN 0.236 nan 8.210 nan 0.000 0.423 180 V N 6.789 126.614 119.914 -0.148 0.000 2.384 180 V HA 0.350 4.473 4.120 0.004 0.000 0.287 180 V C -0.143 175.897 176.094 -0.089 0.000 1.020 180 V CA -0.618 61.620 62.300 -0.103 0.000 0.850 180 V CB 1.925 33.681 31.823 -0.112 0.000 0.987 180 V HN 0.423 nan 8.190 nan 0.000 0.436 181 V N 3.837 123.730 119.914 -0.035 0.000 2.284 181 V HA 0.285 4.407 4.120 0.004 0.000 0.274 181 V C -0.230 175.830 176.094 -0.057 0.000 1.023 181 V CA -0.489 61.809 62.300 -0.003 0.000 0.808 181 V CB 1.369 33.261 31.823 0.115 0.000 1.035 181 V HN 0.934 nan 8.190 nan 0.000 0.445 182 D N 4.530 124.883 120.400 -0.080 0.000 2.494 182 D HA 0.466 5.108 4.640 0.004 0.000 0.217 182 D C 0.516 176.762 176.300 -0.089 0.000 1.153 182 D CA -0.020 53.914 54.000 -0.109 0.000 0.954 182 D CB 1.021 41.784 40.800 -0.062 0.000 1.034 182 D HN 0.665 nan 8.370 nan 0.000 0.518 183 A N 4.369 127.108 122.820 -0.135 0.000 2.425 183 A HA 0.473 4.795 4.320 0.004 0.000 0.249 183 A C -2.138 175.431 177.584 -0.025 0.000 1.084 183 A CA -1.194 50.824 52.037 -0.031 0.000 0.781 183 A CB 0.062 19.112 19.000 0.083 0.000 1.019 183 A HN 0.480 nan 8.150 nan 0.000 0.490 184 P HA 0.240 nan 4.420 nan 0.000 0.264 184 P C -0.251 177.067 177.300 0.031 0.000 1.183 184 P CA 0.073 63.194 63.100 0.035 0.000 0.763 184 P CB 0.079 31.818 31.700 0.065 0.000 0.807 185 C N -0.270 119.043 119.300 0.021 0.000 3.335 185 C HA 0.494 4.956 4.460 0.004 0.000 0.356 185 C C 1.851 176.868 174.990 0.045 0.000 1.570 185 C CA -0.053 58.977 59.018 0.019 0.000 1.271 185 C CB 1.087 28.801 27.740 -0.043 0.000 1.873 185 C HN 0.521 nan 8.230 nan 0.000 0.439 186 S N -0.071 115.669 115.700 0.067 0.000 2.474 186 S HA 0.313 4.785 4.470 0.004 0.000 0.235 186 S C 1.494 176.199 174.600 0.174 0.000 0.997 186 S CA 1.338 59.622 58.200 0.141 0.000 0.949 186 S CB -0.975 62.356 63.200 0.219 0.000 0.766 186 S HN 2.886 nan 8.310 nan 0.000 0.517 187 G N 1.386 110.201 108.800 0.025 0.000 2.212 187 G HA2 -0.251 3.711 3.960 0.004 0.000 0.255 187 G HA3 -0.251 3.711 3.960 0.004 0.000 0.255 187 G C 0.244 175.015 174.900 -0.215 0.000 1.062 187 G CA 0.311 45.382 45.100 -0.049 0.000 0.815 187 G HN 0.610 nan 8.290 nan 0.000 0.497 188 E N -0.324 119.619 120.200 -0.429 0.000 2.358 188 E HA 0.218 4.571 4.350 0.004 0.000 0.195 188 E C 1.998 178.117 176.600 -0.801 0.000 1.010 188 E CA 0.295 56.048 56.400 -1.077 0.000 0.856 188 E CB 0.227 29.677 29.700 -0.417 0.000 0.795 188 E HN 0.635 nan 8.360 nan 0.000 0.504 192 R N 1.069 121.679 120.500 0.182 0.000 2.081 192 R HA -0.119 4.223 4.340 0.004 0.000 0.235 192 R C 1.949 178.294 176.300 0.074 0.000 1.131 192 R CA 1.776 57.937 56.100 0.101 0.000 0.960 192 R CB -0.148 30.215 30.300 0.106 0.000 0.856 192 R HN 0.241 nan 8.270 nan 0.000 0.436 193 K N 0.153 120.603 120.400 0.084 0.000 2.044 193 K HA -0.094 4.228 4.320 0.004 0.000 0.204 193 K C 0.071 176.699 176.600 0.047 0.000 1.049 193 K CA 0.941 57.266 56.287 0.062 0.000 0.945 193 K CB 0.204 32.743 32.500 0.065 0.000 0.724 193 K HN -0.084 nan 8.250 nan 0.000 0.440 194 D N -0.117 120.317 120.400 0.058 0.000 2.454 194 D HA 0.187 4.829 4.640 0.004 0.000 0.247 194 D C -2.242 174.073 176.300 0.024 0.000 1.129 194 D CA -2.500 51.523 54.000 0.038 0.000 0.877 194 D CB 1.772 42.597 40.800 0.042 0.000 1.082 194 D HN -0.122 nan 8.370 nan 0.000 0.537 195 P HA -0.063 nan 4.420 nan 0.000 0.223 195 P C 0.813 178.075 177.300 -0.064 0.000 1.144 195 P CA 0.589 63.655 63.100 -0.057 0.000 0.783 195 P CB 0.372 32.041 31.700 -0.052 0.000 0.771 196 N N -0.244 118.439 118.700 -0.028 0.000 2.270 196 N HA -0.076 4.667 4.740 0.004 0.000 0.181 196 N C 1.701 177.212 175.510 0.002 0.000 1.016 196 N CA 1.275 54.313 53.050 -0.020 0.000 0.870 196 N CB -0.937 37.545 38.487 -0.010 0.000 0.979 196 N HN 0.070 nan 8.380 nan 0.000 0.431 197 A N 1.173 124.017 122.820 0.040 0.000 1.940 197 A HA -0.102 4.220 4.320 0.004 0.000 0.219 197 A C 2.268 179.912 177.584 0.100 0.000 1.176 197 A CA 0.962 53.084 52.037 0.141 0.000 0.631 197 A CB -0.627 18.524 19.000 0.251 0.000 0.814 197 A HN 0.222 nan 8.150 nan 0.000 0.446 198 I N -0.617 119.825 120.570 -0.213 0.000 2.233 198 I HA -0.232 3.940 4.170 0.004 0.000 0.243 198 I C 2.380 178.388 176.117 -0.182 0.000 1.093 198 I CA 1.251 62.213 61.300 -0.563 0.000 1.380 198 I CB -0.272 37.306 38.000 -0.703 0.000 1.067 198 I HN 0.227 nan 8.210 nan 0.000 0.413 199 K N 0.861 121.198 120.400 -0.106 0.000 2.074 199 K HA -0.203 4.119 4.320 0.004 0.000 0.209 199 K C 1.722 178.336 176.600 0.023 0.000 1.048 199 K CA 1.389 57.653 56.287 -0.038 0.000 0.926 199 K CB -0.287 32.189 32.500 -0.039 0.000 0.713 199 K HN 0.463 nan 8.250 nan 0.000 0.444 200 E N -0.521 119.711 120.200 0.053 0.000 2.435 200 E HA -0.096 4.256 4.350 0.004 0.000 0.195 200 E C 0.349 177.017 176.600 0.113 0.000 1.029 200 E CA -0.068 56.367 56.400 0.060 0.000 0.865 200 E CB -0.033 29.697 29.700 0.050 0.000 0.833 200 E HN 0.259 nan 8.360 nan 0.000 0.510 201 W N 3.336 124.647 121.300 0.018 0.000 2.266 201 W HA 0.060 4.722 4.660 0.004 0.000 0.317 201 W C 0.527 177.080 176.519 0.056 0.000 1.310 201 W CA 0.437 57.834 57.345 0.088 0.000 1.207 201 W CB 0.678 30.258 29.460 0.201 0.000 1.199 201 W HN -0.187 nan 8.180 nan 0.000 0.544 202 T N 0.825 115.030 114.554 -0.582 0.000 2.888 202 T HA 0.253 4.605 4.350 0.004 0.000 0.288 202 T C 0.523 174.437 174.700 -1.311 0.000 1.063 202 T CA -0.674 61.080 62.100 -0.577 0.000 1.010 202 T CB 1.712 70.395 68.868 -0.307 0.000 1.214 202 T HN 0.611 nan 8.240 nan 0.000 0.533 203 E N -0.299 119.519 120.200 -0.637 0.000 2.338 203 E HA -0.074 4.278 4.350 0.004 0.000 0.197 203 E C 1.372 177.773 176.600 -0.332 0.000 1.007 203 E CA 0.832 56.979 56.400 -0.421 0.000 0.849 203 E CB 0.086 29.762 29.700 -0.040 0.000 0.774 203 E HN 0.725 nan 8.360 nan 0.000 0.506 204 E N -0.740 119.266 120.200 -0.324 0.000 2.474 204 E HA 0.043 4.396 4.350 0.004 0.000 0.195 204 E C 1.664 178.152 176.600 -0.187 0.000 1.039 204 E CA -0.098 56.188 56.400 -0.189 0.000 0.881 204 E CB 0.522 30.146 29.700 -0.126 0.000 0.970 204 E HN 0.065 nan 8.360 nan 0.000 0.486 205 S N 1.565 117.050 115.700 -0.359 0.000 2.368 205 S HA -0.095 4.377 4.470 0.004 0.000 0.225 205 S C -0.891 173.669 174.600 -0.067 0.000 1.030 205 S CA 1.071 59.115 58.200 -0.259 0.000 0.999 205 S CB -0.906 62.020 63.200 -0.456 0.000 0.844 205 S HN 0.208 nan 8.310 nan 0.000 0.459 206 P HA -0.054 nan 4.420 nan 0.000 0.215 206 P C 1.370 178.676 177.300 0.009 0.000 1.157 206 P CA 0.824 63.940 63.100 0.027 0.000 0.868 206 P CB -0.047 31.689 31.700 0.060 0.000 0.788 207 L N -2.259 118.960 121.223 -0.006 0.000 2.109 207 L HA -0.143 4.200 4.340 0.004 0.000 0.207 207 L C 2.439 179.306 176.870 -0.005 0.000 1.086 207 L CA 1.768 56.596 54.840 -0.020 0.000 0.760 207 L CB -1.811 40.233 42.059 -0.025 0.000 0.910 207 L HN 0.037 nan 8.230 nan 0.000 0.437 208 Y N 0.153 120.400 120.300 -0.088 0.000 2.165 208 Y HA -0.306 4.246 4.550 0.003 0.000 0.286 208 Y C 2.818 178.675 175.900 -0.071 0.000 1.155 208 Y CA 1.977 60.030 58.100 -0.079 0.000 1.164 208 Y CB -0.208 38.203 38.460 -0.081 0.000 0.978 208 Y HN 0.133 nan 8.280 nan 0.000 0.513 209 C N 0.283 119.655 119.300 0.120 0.000 2.457 209 C HA -0.149 4.313 4.460 0.004 0.000 0.278 209 C C 2.695 177.647 174.990 -0.065 0.000 1.309 209 C CA 1.234 60.280 59.018 0.046 0.000 1.735 209 C CB -1.145 26.652 27.740 0.096 0.000 1.992 209 C HN 0.668 nan 8.230 nan 0.000 0.493 210 Q N 1.287 121.040 119.800 -0.078 0.000 2.077 210 Q HA -0.267 4.075 4.340 0.004 0.000 0.206 210 Q C 2.098 177.953 176.000 -0.242 0.000 0.989 210 Q CA 1.849 57.567 55.803 -0.142 0.000 0.853 210 Q CB -0.077 28.579 28.738 -0.136 0.000 0.907 210 Q HN 0.648 nan 8.270 nan 0.000 0.418 211 K N -0.153 120.096 120.400 -0.252 0.000 2.097 211 K HA -0.158 4.164 4.320 0.004 0.000 0.206 211 K C 2.284 178.713 176.600 -0.285 0.000 1.049 211 K CA 1.218 57.329 56.287 -0.293 0.000 0.933 211 K CB -0.189 32.149 32.500 -0.270 0.000 0.717 211 K HN 0.142 nan 8.250 nan 0.000 0.442 212 R N 1.289 121.622 120.500 -0.278 0.000 2.092 212 R HA -0.125 4.217 4.340 0.004 0.000 0.231 212 R C 2.214 178.431 176.300 -0.140 0.000 1.119 212 R CA 1.349 57.323 56.100 -0.211 0.000 0.970 212 R CB 0.065 30.244 30.300 -0.202 0.000 0.864 212 R HN 0.216 nan 8.270 nan 0.000 0.440 213 Q N -0.042 119.681 119.800 -0.128 0.000 2.096 213 Q HA -0.217 4.125 4.340 0.004 0.000 0.204 213 Q C 2.104 178.003 176.000 -0.168 0.000 0.982 213 Q CA 1.862 57.624 55.803 -0.067 0.000 0.850 213 Q CB 0.058 28.795 28.738 -0.003 0.000 0.901 213 Q HN 0.418 nan 8.270 nan 0.000 0.422 214 Q N 0.146 119.724 119.800 -0.369 0.000 2.124 214 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 214 Q C 1.842 177.733 176.000 -0.182 0.000 0.977 214 Q CA 1.347 56.785 55.803 -0.607 0.000 0.850 214 Q CB 0.034 28.142 28.738 -1.051 0.000 0.901 214 Q HN 0.426 nan 8.270 nan 0.000 0.429 215 E N 0.555 120.675 120.200 -0.133 0.000 2.072 215 E HA -0.158 4.194 4.350 0.004 0.000 0.191 215 E C 1.924 178.526 176.600 0.003 0.000 0.985 215 E CA 0.940 57.320 56.400 -0.034 0.000 0.801 215 E CB -0.044 29.619 29.700 -0.063 0.000 0.750 215 E HN 0.329 nan 8.360 nan 0.000 0.452 216 I N 0.808 121.369 120.570 -0.016 0.000 2.179 216 I HA -0.278 3.894 4.170 0.004 0.000 0.242 216 I C 2.247 178.377 176.117 0.022 0.000 1.088 216 I CA 1.062 62.364 61.300 0.004 0.000 1.357 216 I CB -0.199 37.808 38.000 0.011 0.000 1.051 216 I HN 0.119 nan 8.210 nan 0.000 0.409 217 L N 0.413 121.660 121.223 0.039 0.000 2.201 217 L HA -0.161 4.181 4.340 0.004 0.000 0.212 217 L C 2.749 179.637 176.870 0.029 0.000 1.105 217 L CA 1.400 56.266 54.840 0.043 0.000 0.775 217 L CB -0.509 41.609 42.059 0.100 0.000 0.913 217 L HN 0.370 nan 8.230 nan 0.000 0.440 218 S N -1.976 113.809 115.700 0.141 0.000 2.428 218 S HA -0.105 4.367 4.470 0.004 0.000 0.230 218 S C 2.047 176.688 174.600 0.069 0.000 1.014 218 S CA 1.104 59.409 58.200 0.176 0.000 0.957 218 S CB -0.129 63.258 63.200 0.312 0.000 0.784 218 S HN 0.285 nan 8.310 nan 0.000 0.499 219 S N 2.155 117.882 115.700 0.045 0.000 2.377 219 S HA 0.236 4.708 4.470 0.004 0.000 0.223 219 S C 2.384 176.979 174.600 -0.008 0.000 1.030 219 S CA 0.803 59.020 58.200 0.028 0.000 0.970 219 S CB -0.774 62.445 63.200 0.031 0.000 0.830 219 S HN 0.754 nan 8.310 nan 0.000 0.473 220 A N 1.972 124.770 122.820 -0.037 0.000 1.883 220 A HA -0.097 4.225 4.320 0.004 0.000 0.217 220 A C 2.024 179.526 177.584 -0.137 0.000 1.186 220 A CA 1.379 53.373 52.037 -0.072 0.000 0.624 220 A CB -0.877 18.079 19.000 -0.074 0.000 0.822 220 A HN 0.486 nan 8.150 nan 0.000 0.444 221 I N -0.372 120.057 120.570 -0.235 0.000 2.335 221 I HA -0.199 3.973 4.170 0.004 0.000 0.251 221 I C 1.120 176.982 176.117 -0.426 0.000 1.129 221 I CA 0.879 61.917 61.300 -0.436 0.000 1.402 221 I CB -0.434 37.180 38.000 -0.643 0.000 1.069 221 I HN 0.311 nan 8.210 nan 0.000 0.424 225 K N 1.376 121.853 120.400 0.128 0.000 2.120 225 K HA 0.242 4.564 4.320 0.004 0.000 0.245 225 K C 0.438 177.186 176.600 0.247 0.000 1.024 225 K CA -0.547 55.821 56.287 0.136 0.000 0.906 225 K CB 0.482 33.009 32.500 0.046 0.000 1.051 225 K HN 0.607 nan 8.250 nan 0.000 0.491 226 N N 1.936 120.741 118.700 0.174 0.000 2.411 226 N HA -0.105 4.637 4.740 0.004 0.000 0.261 226 N C -0.576 174.951 175.510 0.028 0.000 1.248 226 N CA 0.871 53.974 53.050 0.087 0.000 0.885 226 N CB 0.278 38.777 38.487 0.020 0.000 1.062 226 N HN 0.535 nan 8.380 nan 0.000 0.471 227 K N 0.007 120.371 120.400 -0.061 0.000 3.446 227 K HA -0.149 4.173 4.320 0.004 0.000 0.312 227 K C 0.602 177.180 176.600 -0.036 0.000 1.329 227 K CA 0.728 56.941 56.287 -0.122 0.000 0.935 227 K CB -1.654 30.807 32.500 -0.066 0.000 1.281 227 K HN 0.761 nan 8.250 nan 0.000 0.457 228 G N 0.951 109.786 108.800 0.059 0.000 2.594 228 G HA2 0.179 4.141 3.960 0.004 0.000 0.243 228 G HA3 0.179 4.141 3.960 0.004 0.000 0.243 228 G C -0.251 174.674 174.900 0.041 0.000 1.229 228 G CA -0.266 44.872 45.100 0.064 0.000 0.843 228 G HN 0.129 nan 8.290 nan 0.000 0.578 229 Q N -0.683 119.129 119.800 0.020 0.000 2.309 229 Q HA 0.470 4.812 4.340 0.004 0.000 0.264 229 Q C -1.255 174.743 176.000 -0.004 0.000 1.008 229 Q CA -0.868 54.938 55.803 0.005 0.000 0.853 229 Q CB 2.709 31.443 28.738 -0.006 0.000 1.314 229 Q HN 0.362 nan 8.270 nan 0.000 0.448 230 L N 2.776 123.999 121.223 0.000 0.000 2.325 230 L HA 0.510 4.852 4.340 0.004 0.000 0.281 230 L C -1.585 175.294 176.870 0.014 0.000 1.004 230 L CA -0.415 54.421 54.840 -0.006 0.000 0.823 230 L CB 1.220 43.273 42.059 -0.010 0.000 1.236 230 L HN 0.497 nan 8.230 nan 0.000 0.415 231 I N 6.028 126.602 120.570 0.005 0.000 2.339 231 I HA 0.340 4.512 4.170 0.004 0.000 0.290 231 I C -1.063 175.096 176.117 0.071 0.000 0.994 231 I CA -0.227 61.081 61.300 0.013 0.000 1.191 231 I CB 1.319 39.295 38.000 -0.039 0.000 1.343 231 I HN 0.536 nan 8.210 nan 0.000 0.458 232 Y N 6.877 127.161 120.300 -0.027 0.000 2.377 232 Y HA 0.775 5.327 4.550 0.004 0.000 0.339 232 Y C -0.079 175.836 175.900 0.025 0.000 1.011 232 Y CA -0.489 57.621 58.100 0.018 0.000 1.093 232 Y CB 1.552 40.061 38.460 0.081 0.000 1.201 232 Y HN 0.668 nan 8.280 nan 0.000 0.455 233 S N 3.562 118.882 115.700 -0.634 0.000 2.607 233 S HA 0.843 5.315 4.470 0.004 0.000 0.273 233 S C -1.164 173.133 174.600 -0.505 0.000 1.148 233 S CA -0.670 57.277 58.200 -0.423 0.000 0.833 233 S CB 2.143 65.252 63.200 -0.152 0.000 1.130 233 S HN 0.714 nan 8.310 nan 0.000 0.470 234 T N 0.406 114.812 114.554 -0.246 0.000 2.889 234 T HA 0.454 4.806 4.350 0.004 0.000 0.315 234 T C -0.389 174.032 174.700 -0.464 0.000 1.291 234 T CA -0.352 61.578 62.100 -0.284 0.000 1.028 234 T CB 1.057 69.807 68.868 -0.198 0.000 1.235 234 T HN 1.437 nan 8.240 nan 0.000 0.491 235 C N 1.511 120.491 119.300 -0.535 0.000 2.361 235 C HA 0.753 5.215 4.460 0.004 0.000 0.336 235 C C 0.604 175.241 174.990 -0.587 0.000 1.406 235 C CA -0.597 57.961 59.018 -0.766 0.000 1.763 235 C CB -2.035 25.322 27.740 -0.637 0.000 2.761 235 C HN 0.753 nan 8.230 nan 0.000 0.566 236 T N -1.149 113.087 114.554 -0.530 0.000 2.883 236 T HA 0.630 4.982 4.350 0.004 0.000 0.296 236 T C -0.126 174.265 174.700 -0.516 0.000 1.117 236 T CA -0.280 61.522 62.100 -0.498 0.000 1.006 236 T CB 1.001 69.766 68.868 -0.172 0.000 1.191 236 T HN 0.271 nan 8.240 nan 0.000 0.508 237 F N 1.208 121.137 119.950 -0.035 0.000 2.714 237 F HA 0.459 4.988 4.527 0.003 0.000 0.294 237 F C 1.730 177.573 175.800 0.072 0.000 1.120 237 F CA -0.430 57.538 58.000 -0.052 0.000 1.398 237 F CB 0.117 39.090 39.000 -0.045 0.000 1.120 237 F HN 0.570 nan 8.300 nan 0.000 0.589 238 A N 1.796 124.778 122.820 0.271 0.000 2.548 238 A HA 0.107 4.429 4.320 0.004 0.000 0.247 238 A C -1.545 175.993 177.584 -0.078 0.000 1.067 238 A CA -0.976 51.144 52.037 0.137 0.000 0.757 238 A CB -0.176 18.923 19.000 0.164 0.000 0.996 238 A HN 0.046 nan 8.150 nan 0.000 0.504 239 P HA -0.174 nan 4.420 nan 0.000 0.216 239 P C 0.915 178.139 177.300 -0.127 0.000 1.150 239 P CA 1.527 64.505 63.100 -0.204 0.000 0.843 239 P CB 0.180 31.651 31.700 -0.381 0.000 0.787 240 E N -0.344 119.790 120.200 -0.109 0.000 2.209 240 E HA -0.191 4.162 4.350 0.004 0.000 0.196 240 E C 1.543 178.104 176.600 -0.064 0.000 0.993 240 E CA 1.200 57.557 56.400 -0.071 0.000 0.819 240 E CB -0.590 29.077 29.700 -0.055 0.000 0.745 240 E HN 0.484 nan 8.360 nan 0.000 0.477 241 E N -0.937 119.225 120.200 -0.063 0.000 2.476 241 E HA 0.151 4.503 4.350 0.004 0.000 0.199 241 E C 0.715 177.295 176.600 -0.033 0.000 1.021 241 E CA -0.004 56.384 56.400 -0.021 0.000 0.907 241 E CB 0.343 30.047 29.700 0.007 0.000 0.974 241 E HN 0.267 nan 8.360 nan 0.000 0.489 242 N N 0.399 118.939 118.700 -0.268 0.000 2.871 242 N HA 0.005 4.748 4.740 0.004 0.000 0.204 242 N C 1.095 176.348 175.510 -0.428 0.000 1.233 242 N CA -0.238 52.319 53.050 -0.821 0.000 1.124 242 N CB 0.147 37.646 38.487 -1.648 0.000 1.414 242 N HN -0.163 nan 8.380 nan 0.000 0.511 243 E N 1.425 121.459 120.200 -0.277 0.000 2.160 243 E HA -0.148 4.204 4.350 0.004 0.000 0.195 243 E C 1.350 178.015 176.600 0.108 0.000 0.991 243 E CA 1.148 57.603 56.400 0.092 0.000 0.810 243 E CB 0.003 29.839 29.700 0.227 0.000 0.742 243 E HN 0.375 nan 8.360 nan 0.000 0.466 244 E N -0.164 120.065 120.200 0.049 0.000 2.112 244 E HA -0.104 4.248 4.350 0.004 0.000 0.190 244 E C 1.838 178.495 176.600 0.095 0.000 0.979 244 E CA 0.355 56.798 56.400 0.072 0.000 0.814 244 E CB 0.051 29.767 29.700 0.026 0.000 0.762 244 E HN 0.189 nan 8.360 nan 0.000 0.460 245 I N 1.527 122.115 120.570 0.031 0.000 2.179 245 I HA -0.247 3.925 4.170 0.004 0.000 0.242 245 I C 2.264 178.452 176.117 0.118 0.000 1.088 245 I CA 1.123 62.428 61.300 0.008 0.000 1.357 245 I CB -0.766 37.119 38.000 -0.191 0.000 1.051 245 I HN 0.152 nan 8.210 nan 0.000 0.409 246 I N 0.410 121.054 120.570 0.124 0.000 2.286 246 I HA -0.207 3.965 4.170 0.004 0.000 0.248 246 I C 2.624 178.846 176.117 0.174 0.000 1.115 246 I CA 1.088 62.490 61.300 0.169 0.000 1.392 246 I CB -1.528 36.629 38.000 0.261 0.000 1.065 246 I HN 0.148 nan 8.210 nan 0.000 0.418 247 S N 0.147 115.956 115.700 0.182 0.000 2.348 247 S HA -0.234 4.238 4.470 0.004 0.000 0.221 247 S C 1.705 176.413 174.600 0.181 0.000 1.033 247 S CA 1.345 59.641 58.200 0.161 0.000 1.010 247 S CB -0.625 62.667 63.200 0.153 0.000 0.891 247 S HN 0.616 nan 8.310 nan 0.000 0.442 248 W N 2.507 123.832 121.300 0.040 0.000 2.318 248 W HA -0.162 4.500 4.660 0.003 0.000 0.313 248 W C 1.725 178.308 176.519 0.106 0.000 1.221 248 W CA 1.293 58.667 57.345 0.049 0.000 1.266 248 W CB -0.569 28.906 29.460 0.024 0.000 1.150 248 W HN 0.190 nan 8.180 nan 0.000 0.496 249 L N -0.408 120.925 121.223 0.184 0.000 1.989 249 L HA -0.286 4.056 4.340 0.004 0.000 0.211 249 L C 2.315 179.213 176.870 0.046 0.000 1.071 249 L CA 1.631 56.499 54.840 0.047 0.000 0.749 249 L CB -1.326 40.790 42.059 0.094 0.000 0.890 249 L HN -0.130 nan 8.230 nan 0.000 0.431 250 V N -0.426 119.523 119.914 0.057 0.000 2.515 250 V HA -0.245 3.878 4.120 0.004 0.000 0.250 250 V C 2.217 178.307 176.094 -0.007 0.000 1.058 250 V CA 1.636 63.966 62.300 0.050 0.000 1.064 250 V CB -0.437 31.424 31.823 0.064 0.000 0.675 250 V HN 0.456 nan 8.190 nan 0.000 0.461 251 E N 0.096 120.261 120.200 -0.058 0.000 2.216 251 E HA -0.097 4.255 4.350 0.004 0.000 0.192 251 E C 1.487 177.959 176.600 -0.213 0.000 0.988 251 E CA 1.137 57.475 56.400 -0.104 0.000 0.834 251 E CB -0.035 29.620 29.700 -0.074 0.000 0.772 251 E HN 0.681 nan 8.360 nan 0.000 0.479 252 N N -1.343 117.136 118.700 -0.369 0.000 2.205 252 N HA 0.105 4.847 4.740 0.004 0.000 0.201 252 N C -1.044 173.973 175.510 -0.822 0.000 1.128 252 N CA 0.032 52.697 53.050 -0.642 0.000 0.867 252 N CB 0.692 38.577 38.487 -1.004 0.000 0.996 252 N HN 0.003 nan 8.380 nan 0.000 0.503 253 Y N -0.567 119.624 120.300 -0.180 0.000 2.562 253 Y HA 0.368 4.920 4.550 0.004 0.000 0.345 253 Y C -2.338 173.570 175.900 0.012 0.000 1.045 253 Y CA -2.442 55.631 58.100 -0.045 0.000 1.028 253 Y CB 1.757 40.212 38.460 -0.009 0.000 1.297 253 Y HN -0.145 nan 8.280 nan 0.000 0.463 254 P HA 0.070 nan 4.420 nan 0.000 0.235 254 P C -0.782 176.620 177.300 0.170 0.000 1.765 254 P CA 0.270 63.426 63.100 0.093 0.000 1.034 254 P CB -0.413 31.271 31.700 -0.027 0.000 1.984 255 V N -0.283 119.757 119.914 0.210 0.000 2.769 255 V HA 0.827 4.950 4.120 0.004 0.000 0.312 255 V C -0.049 176.159 176.094 0.191 0.000 1.061 255 V CA -0.809 61.633 62.300 0.236 0.000 0.931 255 V CB 1.896 33.839 31.823 0.200 0.000 1.010 255 V HN 0.307 nan 8.190 nan 0.000 0.433 256 T N 1.442 116.128 114.554 0.221 0.000 2.823 256 T HA 0.727 5.079 4.350 0.004 0.000 0.279 256 T C -0.186 174.584 174.700 0.117 0.000 0.998 256 T CA -0.587 61.605 62.100 0.154 0.000 0.994 256 T CB 1.350 70.326 68.868 0.181 0.000 0.960 256 T HN 0.702 nan 8.240 nan 0.000 0.448 257 I N 2.061 122.683 120.570 0.086 0.000 2.556 257 I HA 0.352 4.524 4.170 0.004 0.000 0.284 257 I C 0.569 176.720 176.117 0.057 0.000 1.114 257 I CA -0.232 61.111 61.300 0.071 0.000 1.418 257 I CB 0.667 38.708 38.000 0.069 0.000 1.394 257 I HN 0.667 nan 8.210 nan 0.000 0.552 258 E N 4.855 125.081 120.200 0.043 0.000 2.263 258 E HA 0.332 4.684 4.350 0.004 0.000 0.264 258 E C -0.921 175.686 176.600 0.012 0.000 0.923 258 E CA -0.642 55.777 56.400 0.031 0.000 0.802 258 E CB 1.425 31.143 29.700 0.030 0.000 1.228 258 E HN 0.399 nan 8.360 nan 0.000 0.417 259 E N 1.630 121.835 120.200 0.009 0.000 2.383 259 E HA 0.231 4.583 4.350 0.004 0.000 0.264 259 E C -0.234 176.358 176.600 -0.013 0.000 1.050 259 E CA 0.016 56.415 56.400 -0.002 0.000 0.896 259 E CB 0.911 30.612 29.700 0.002 0.000 0.982 259 E HN 0.374 nan 8.360 nan 0.000 0.424 260 I N 4.157 124.712 120.570 -0.024 0.000 2.460 260 I HA 0.196 4.368 4.170 0.004 0.000 0.277 260 I C -2.207 173.895 176.117 -0.025 0.000 1.057 260 I CA -2.121 59.159 61.300 -0.034 0.000 1.179 260 I CB 0.913 38.877 38.000 -0.060 0.000 1.329 260 I HN 0.163 nan 8.210 nan 0.000 0.478 261 P HA 0.282 nan 4.420 nan 0.000 0.267 261 P C -0.792 176.503 177.300 -0.007 0.000 1.205 261 P CA 0.155 63.250 63.100 -0.009 0.000 0.765 261 P CB 0.694 32.390 31.700 -0.007 0.000 0.828 262 L N 1.614 122.838 121.223 0.002 0.000 2.465 262 L HA 0.293 4.635 4.340 0.004 0.000 0.257 262 L C 1.086 177.968 176.870 0.020 0.000 0.988 262 L CA -0.538 54.311 54.840 0.015 0.000 0.827 262 L CB 2.365 44.441 42.059 0.029 0.000 1.397 262 L HN 0.244 nan 8.230 nan 0.000 0.410 263 T N -1.055 113.512 114.554 0.021 0.000 2.814 263 T HA -0.082 4.270 4.350 0.004 0.000 0.254 263 T C 0.486 175.201 174.700 0.025 0.000 1.037 263 T CA 0.652 62.761 62.100 0.016 0.000 1.143 263 T CB -0.068 68.802 68.868 0.005 0.000 0.866 263 T HN 0.412 nan 8.240 nan 0.000 0.431 264 Q N 2.576 122.400 119.800 0.040 0.000 2.271 264 Q HA 0.184 4.526 4.340 0.004 0.000 0.273 264 Q C -0.445 175.611 176.000 0.094 0.000 1.051 264 Q CA 0.120 55.958 55.803 0.058 0.000 0.901 264 Q CB 0.242 29.017 28.738 0.063 0.000 1.174 264 Q HN 0.138 nan 8.270 nan 0.000 0.385 265 S N 2.322 118.065 115.700 0.072 0.000 2.585 265 S HA 0.541 5.013 4.470 0.004 0.000 0.273 265 S C -0.564 174.103 174.600 0.112 0.000 1.339 265 S CA -0.166 58.078 58.200 0.073 0.000 1.028 265 S CB 0.516 63.746 63.200 0.050 0.000 0.906 265 S HN 0.572 nan 8.310 nan 0.000 0.528 266 V N -0.226 119.743 119.914 0.091 0.000 3.202 266 V HA 0.670 4.792 4.120 0.004 0.000 0.306 266 V C -0.133 176.013 176.094 0.086 0.000 1.283 266 V CA -1.147 61.213 62.300 0.100 0.000 1.065 266 V CB 1.411 33.264 31.823 0.051 0.000 1.079 266 V HN 0.687 nan 8.190 nan 0.000 0.448 267 S N 1.279 117.050 115.700 0.119 0.000 2.624 267 S HA 0.687 5.159 4.470 0.004 0.000 0.263 267 S C 0.249 174.916 174.600 0.112 0.000 1.287 267 S CA 0.138 58.436 58.200 0.164 0.000 0.990 267 S CB 1.080 64.499 63.200 0.366 0.000 0.950 267 S HN 1.546 nan 8.310 nan 0.000 0.561 268 S N -0.079 115.700 115.700 0.133 0.000 2.634 268 S HA 0.751 5.223 4.470 0.004 0.000 0.296 268 S C 0.122 174.813 174.600 0.152 0.000 1.104 268 S CA -0.615 57.642 58.200 0.095 0.000 0.920 268 S CB 1.095 64.329 63.200 0.057 0.000 1.111 268 S HN 0.896 nan 8.310 nan 0.000 0.493 269 G N 0.990 109.897 108.800 0.178 0.000 2.630 269 G HA2 0.381 4.344 3.960 0.004 0.000 0.236 269 G HA3 0.381 4.344 3.960 0.004 0.000 0.236 269 G C -0.514 174.454 174.900 0.113 0.000 1.248 269 G CA -0.689 44.580 45.100 0.281 0.000 0.844 269 G HN 0.794 nan 8.290 nan 0.000 0.588 270 R N 1.121 121.640 120.500 0.032 0.000 2.265 270 R HA 0.228 4.570 4.340 0.004 0.000 0.328 270 R C 1.478 177.720 176.300 -0.097 0.000 0.969 270 R CA 0.025 55.990 56.100 -0.225 0.000 0.832 270 R CB 1.559 31.336 30.300 -0.871 0.000 1.139 270 R HN 0.683 nan 8.270 nan 0.000 0.457 271 S N 2.219 117.884 115.700 -0.059 0.000 2.387 271 S HA -0.232 4.240 4.470 0.004 0.000 0.230 271 S C 1.566 176.180 174.600 0.023 0.000 1.035 271 S CA 1.482 59.687 58.200 0.009 0.000 1.014 271 S CB -0.088 63.114 63.200 0.003 0.000 0.836 271 S HN 0.756 nan 8.310 nan 0.000 0.466 272 E N 0.036 120.204 120.200 -0.053 0.000 2.409 272 E HA -0.148 4.204 4.350 0.004 0.000 0.198 272 E C 0.811 177.545 176.600 0.222 0.000 1.024 272 E CA 0.593 57.008 56.400 0.025 0.000 0.861 272 E CB -0.468 29.214 29.700 -0.030 0.000 0.788 272 E HN 0.777 nan 8.360 nan 0.000 0.521 273 W N 1.675 123.007 121.300 0.053 0.000 3.290 273 W HA 0.438 5.100 4.660 0.004 0.000 0.287 273 W C 1.037 177.581 176.519 0.042 0.000 1.288 273 W CA 0.067 57.438 57.345 0.044 0.000 1.725 273 W CB -0.103 29.390 29.460 0.054 0.000 1.103 273 W HN 0.075 nan 8.180 nan 0.000 0.670 274 G N -0.243 108.704 108.800 0.246 0.000 3.209 274 G HA2 0.414 4.376 3.960 0.004 0.000 0.236 274 G HA3 0.414 4.376 3.960 0.004 0.000 0.236 274 G C -0.018 174.960 174.900 0.130 0.000 1.329 274 G CA -0.029 45.175 45.100 0.174 0.000 1.015 274 G HN -0.103 nan 8.290 nan 0.000 0.571 275 S N -1.769 113.997 115.700 0.111 0.000 3.009 275 S HA 0.442 4.914 4.470 0.004 0.000 0.254 275 S C 0.040 174.684 174.600 0.073 0.000 1.004 275 S CA 0.356 58.608 58.200 0.086 0.000 1.119 275 S CB -0.230 63.019 63.200 0.081 0.000 1.075 275 S HN 1.645 nan 8.310 nan 0.000 0.618 276 V N -2.099 117.862 119.914 0.078 0.000 3.160 276 V HA 1.012 5.134 4.120 0.004 0.000 0.310 276 V C 0.141 176.272 176.094 0.061 0.000 1.181 276 V CA -0.879 61.459 62.300 0.063 0.000 1.047 276 V CB 0.939 32.802 31.823 0.067 0.000 1.068 276 V HN 0.433 nan 8.190 nan 0.000 0.441 277 A N 0.614 123.462 122.820 0.047 0.000 2.327 277 A HA 0.657 4.979 4.320 0.004 0.000 0.255 277 A C 1.502 179.116 177.584 0.050 0.000 1.099 277 A CA 0.476 52.538 52.037 0.041 0.000 0.801 277 A CB -0.322 18.695 19.000 0.028 0.000 1.062 277 A HN 2.929 nan 8.150 nan 0.000 0.496 278 G N -1.311 107.515 108.800 0.044 0.000 2.179 278 G HA2 -0.197 3.765 3.960 0.004 0.000 0.260 278 G HA3 -0.197 3.765 3.960 0.004 0.000 0.260 278 G C 0.593 175.531 174.900 0.062 0.000 0.977 278 G CA 0.501 45.629 45.100 0.047 0.000 0.641 278 G HN 0.762 nan 8.290 nan 0.000 0.533 279 L N 1.887 123.157 121.223 0.079 0.000 2.187 279 L HA -0.008 4.334 4.340 0.004 0.000 0.213 279 L C 2.880 179.809 176.870 0.098 0.000 1.100 279 L CA 2.507 57.416 54.840 0.115 0.000 0.765 279 L CB -0.647 41.492 42.059 0.134 0.000 0.904 279 L HN 0.715 nan 8.230 nan 0.000 0.437 280 E N -0.201 120.034 120.200 0.059 0.000 2.333 280 E HA -0.237 4.115 4.350 0.004 0.000 0.198 280 E C 1.556 178.177 176.600 0.034 0.000 1.007 280 E CA 0.935 57.360 56.400 0.042 0.000 0.845 280 E CB -0.314 29.398 29.700 0.021 0.000 0.766 280 E HN 0.442 nan 8.360 nan 0.000 0.507 281 K N 1.228 121.647 120.400 0.032 0.000 2.432 281 K HA 0.011 4.333 4.320 0.004 0.000 0.196 281 K C 1.093 177.687 176.600 -0.011 0.000 1.038 281 K CA 0.897 57.192 56.287 0.013 0.000 0.986 281 K CB 0.072 32.583 32.500 0.018 0.000 0.782 281 K HN 0.304 nan 8.250 nan 0.000 0.485 282 T N -1.236 113.318 114.554 -0.000 0.000 2.849 282 T HA 0.436 4.788 4.350 0.004 0.000 0.284 282 T C 0.204 174.838 174.700 -0.109 0.000 1.004 282 T CA -0.693 61.349 62.100 -0.096 0.000 1.021 282 T CB 1.090 69.917 68.868 -0.068 0.000 1.013 282 T HN -0.066 nan 8.240 nan 0.000 0.527 283 I N 1.336 121.750 120.570 -0.260 0.000 2.433 283 I HA 0.460 4.632 4.170 0.004 0.000 0.292 283 I C 0.471 176.498 176.117 -0.150 0.000 1.001 283 I CA -0.932 60.264 61.300 -0.172 0.000 1.119 283 I CB 1.818 39.695 38.000 -0.205 0.000 1.289 283 I HN 0.550 nan 8.210 nan 0.000 0.438 284 R N 6.057 126.542 120.500 -0.026 0.000 2.637 284 R HA 0.702 5.044 4.340 0.004 0.000 0.291 284 R C -1.086 175.149 176.300 -0.108 0.000 0.963 284 R CA -0.784 55.285 56.100 -0.052 0.000 0.901 284 R CB 2.390 32.665 30.300 -0.043 0.000 1.160 284 R HN 0.523 nan 8.270 nan 0.000 0.457 285 I N 2.430 122.906 120.570 -0.156 0.000 2.382 285 I HA 0.279 4.452 4.170 0.004 0.000 0.286 285 I C -0.981 175.161 176.117 0.042 0.000 1.002 285 I CA -0.494 60.782 61.300 -0.040 0.000 1.135 285 I CB 1.192 39.154 38.000 -0.062 0.000 1.288 285 I HN 0.405 nan 8.210 nan 0.000 0.448 286 W N 7.946 129.356 121.300 0.184 0.000 2.478 286 W HA 0.390 5.052 4.660 0.002 0.000 0.318 286 W C -1.799 174.816 176.519 0.160 0.000 1.062 286 W CA -1.528 55.931 57.345 0.190 0.000 1.210 286 W CB 1.054 30.459 29.460 -0.092 0.000 1.325 286 W HN 0.309 nan 8.180 nan 0.000 0.496 287 P HA -0.224 nan 4.420 nan 0.000 0.221 287 P C 1.245 178.740 177.300 0.325 0.000 1.150 287 P CA 1.693 65.036 63.100 0.406 0.000 0.800 287 P CB 0.033 31.986 31.700 0.422 0.000 0.787 288 H N -1.676 117.566 119.070 0.285 0.000 2.551 288 H HA 0.265 4.824 4.556 0.005 0.000 0.266 288 H C 1.326 176.738 175.328 0.140 0.000 0.977 288 H CA 0.655 56.806 56.048 0.172 0.000 1.163 288 H CB -0.022 29.819 29.762 0.131 0.000 1.381 288 H HN 0.136 nan 8.280 nan 0.000 0.581 289 K N -0.210 120.073 120.400 -0.194 0.000 2.485 289 K HA 0.094 4.416 4.320 0.004 0.000 0.200 289 K C -0.210 176.404 176.600 0.022 0.000 1.344 289 K CA -0.025 56.161 56.287 -0.168 0.000 0.948 289 K CB 1.134 33.450 32.500 -0.306 0.000 1.454 289 K HN 0.115 nan 8.250 nan 0.000 0.502 290 D N 0.472 120.935 120.400 0.105 0.000 2.592 290 D HA 0.170 4.812 4.640 0.004 0.000 0.259 290 D C -0.335 176.081 176.300 0.193 0.000 1.144 290 D CA -0.396 53.708 54.000 0.173 0.000 1.080 290 D CB 0.982 41.923 40.800 0.235 0.000 1.225 290 D HN -0.114 nan 8.370 nan 0.000 0.619 291 Q N -0.012 119.930 119.800 0.236 0.000 2.259 291 Q HA 0.535 4.877 4.340 0.004 0.000 0.249 291 Q C 0.601 176.784 176.000 0.306 0.000 0.914 291 Q CA -0.121 55.796 55.803 0.191 0.000 0.904 291 Q CB 1.095 29.844 28.738 0.017 0.000 1.213 291 Q HN 0.739 nan 8.270 nan 0.000 0.428 292 G N 2.126 111.061 108.800 0.226 0.000 2.631 292 G HA2 -0.180 3.782 3.960 0.004 0.000 0.504 292 G HA3 -0.180 3.782 3.960 0.004 0.000 0.504 292 G C 0.241 175.274 174.900 0.222 0.000 1.306 292 G CA -0.367 44.870 45.100 0.229 0.000 0.897 292 G HN 0.494 nan 8.290 nan 0.000 0.520 293 E N 0.310 120.632 120.200 0.203 0.000 2.122 293 E HA 0.335 4.687 4.350 0.004 0.000 0.190 293 E C 1.417 178.157 176.600 0.234 0.000 0.977 293 E CA 1.714 58.234 56.400 0.199 0.000 0.820 293 E CB 0.090 29.875 29.700 0.143 0.000 0.770 293 E HN 2.115 nan 8.360 nan 0.000 0.462 294 G N 0.433 109.337 108.800 0.174 0.000 2.621 294 G HA2 0.144 4.106 3.960 0.004 0.000 0.355 294 G HA3 0.144 4.106 3.960 0.004 0.000 0.355 294 G C -1.497 173.298 174.900 -0.175 0.000 1.509 294 G CA -0.822 44.303 45.100 0.042 0.000 1.000 294 G HN 0.169 nan 8.290 nan 0.000 0.646 295 H N -0.216 118.722 119.070 -0.221 0.000 3.046 295 H HA 0.702 5.260 4.556 0.005 0.000 0.361 295 H C -1.484 173.766 175.328 -0.130 0.000 1.235 295 H CA -0.492 55.431 56.048 -0.208 0.000 1.146 295 H CB 2.027 31.672 29.762 -0.194 0.000 1.859 295 H HN 0.710 nan 8.280 nan 0.000 0.548 296 F N 3.001 122.861 119.950 -0.151 0.000 2.507 296 F HA 0.692 5.222 4.527 0.005 0.000 0.325 296 F C -1.625 174.137 175.800 -0.063 0.000 1.116 296 F CA -0.499 57.439 58.000 -0.103 0.000 0.930 296 F CB 1.021 39.965 39.000 -0.092 0.000 1.146 296 F HN 0.270 nan 8.300 nan 0.000 0.447 297 V N 4.419 123.904 119.914 -0.716 0.000 2.841 297 V HA 0.917 5.039 4.120 0.004 0.000 0.310 297 V C -0.874 174.837 176.094 -0.639 0.000 1.090 297 V CA -0.694 61.286 62.300 -0.533 0.000 0.930 297 V CB 1.507 33.151 31.823 -0.299 0.000 1.014 297 V HN 1.067 nan 8.190 nan 0.000 0.425 298 A N 3.302 125.932 122.820 -0.318 0.000 2.449 298 A HA 0.864 5.186 4.320 0.004 0.000 0.302 298 A C -1.008 176.556 177.584 -0.034 0.000 1.048 298 A CA -0.758 51.185 52.037 -0.156 0.000 0.708 298 A CB 1.945 20.941 19.000 -0.007 0.000 1.274 298 A HN 0.786 nan 8.150 nan 0.000 0.410 299 K N 1.969 122.353 120.400 -0.027 0.000 2.323 299 K HA 0.739 5.061 4.320 0.004 0.000 0.259 299 K C -1.771 174.844 176.600 0.024 0.000 0.947 299 K CA -0.466 55.819 56.287 -0.003 0.000 0.819 299 K CB 0.892 33.379 32.500 -0.022 0.000 1.109 299 K HN 0.590 nan 8.250 nan 0.000 0.429 300 L N 1.892 123.136 121.223 0.036 0.000 2.354 300 L HA 0.476 4.818 4.340 0.004 0.000 0.264 300 L C -0.486 176.408 176.870 0.040 0.000 1.008 300 L CA -0.698 54.174 54.840 0.053 0.000 0.819 300 L CB 2.418 44.519 42.059 0.070 0.000 1.339 300 L HN 0.569 nan 8.230 nan 0.000 0.420 301 T N 1.205 115.784 114.554 0.042 0.000 2.794 301 T HA 0.455 4.807 4.350 0.004 0.000 0.280 301 T C -0.927 173.712 174.700 -0.102 0.000 0.987 301 T CA -0.175 61.890 62.100 -0.058 0.000 0.993 301 T CB 0.730 69.526 68.868 -0.120 0.000 0.939 301 T HN 0.280 nan 8.240 nan 0.000 0.449 302 F N 3.439 123.228 119.950 -0.268 0.000 2.404 302 F HA 0.338 4.867 4.527 0.003 0.000 0.345 302 F C 0.939 176.529 175.800 -0.350 0.000 1.110 302 F CA -0.591 57.291 58.000 -0.197 0.000 1.130 302 F CB 0.645 39.589 39.000 -0.094 0.000 1.129 302 F HN 0.683 nan 8.300 nan 0.000 0.500 303 H N 4.036 122.692 119.070 -0.690 0.000 2.755 303 H HA 0.242 4.800 4.556 0.003 0.000 0.273 303 H C 1.044 175.940 175.328 -0.720 0.000 1.055 303 H CA 0.280 56.007 56.048 -0.535 0.000 1.191 303 H CB 0.452 30.058 29.762 -0.260 0.000 1.536 303 H HN 0.745 nan 8.280 nan 0.000 0.529 304 G N 0.215 108.152 108.800 -1.437 0.000 2.508 304 G HA2 0.184 4.146 3.960 0.004 0.000 0.278 304 G HA3 0.184 4.146 3.960 0.004 0.000 0.278 304 G C -0.164 174.542 174.900 -0.324 0.000 1.389 304 G CA -0.232 44.408 45.100 -0.767 0.000 1.050 304 G HN 0.103 nan 8.290 nan 0.000 0.522 305 Q N 0.310 120.147 119.800 0.061 0.000 2.533 305 Q HA 0.181 4.523 4.340 0.004 0.000 0.251 305 Q C -0.753 175.374 176.000 0.212 0.000 0.966 305 Q CA -0.292 55.597 55.803 0.144 0.000 0.714 305 Q CB 0.811 29.580 28.738 0.052 0.000 1.284 305 Q HN 0.639 nan 8.270 nan 0.000 0.478 306 N N 1.555 120.422 118.700 0.279 0.000 2.482 306 N HA 0.070 4.812 4.740 0.004 0.000 0.260 306 N C 0.294 175.867 175.510 0.105 0.000 1.236 306 N CA -0.199 52.966 53.050 0.192 0.000 0.938 306 N CB 0.850 39.422 38.487 0.142 0.000 1.128 306 N HN 0.336 nan 8.380 nan 0.000 0.448 320 V N -0.126 119.826 119.914 0.063 0.000 3.071 320 V HA 0.275 4.398 4.120 0.004 0.000 0.244 320 V C 0.327 176.408 176.094 -0.022 0.000 1.644 320 V CA 0.305 62.635 62.300 0.050 0.000 1.090 320 V CB 0.875 32.773 31.823 0.124 0.000 0.981 320 V HN 0.482 nan 8.190 nan 0.000 0.422 324 K N 0.838 121.200 120.400 -0.064 0.000 2.063 324 K HA -0.177 4.145 4.320 0.004 0.000 0.208 324 K C 1.940 178.518 176.600 -0.037 0.000 1.048 324 K CA 1.887 58.152 56.287 -0.036 0.000 0.928 324 K CB 0.044 32.530 32.500 -0.023 0.000 0.713 324 K HN 0.669 nan 8.250 nan 0.000 0.442 325 E N 1.231 121.395 120.200 -0.061 0.000 2.152 325 E HA -0.198 4.154 4.350 0.004 0.000 0.192 325 E C 1.968 178.523 176.600 -0.075 0.000 0.983 325 E CA 0.923 57.293 56.400 -0.049 0.000 0.818 325 E CB 0.168 29.837 29.700 -0.051 0.000 0.758 325 E HN 0.302 nan 8.360 nan 0.000 0.467 326 Q N 0.171 119.841 119.800 -0.216 0.000 2.079 326 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 326 Q C 2.176 178.166 176.000 -0.018 0.000 0.974 326 Q CA 1.101 56.654 55.803 -0.417 0.000 0.840 326 Q CB 0.026 28.214 28.738 -0.917 0.000 0.898 326 Q HN 0.258 nan 8.270 nan 0.000 0.430 327 E N 1.074 121.274 120.200 0.001 0.000 2.049 327 E HA -0.245 4.107 4.350 0.004 0.000 0.198 327 E C 1.869 178.544 176.600 0.126 0.000 1.007 327 E CA 1.280 57.741 56.400 0.101 0.000 0.809 327 E CB -0.070 29.662 29.700 0.053 0.000 0.749 327 E HN 0.248 nan 8.360 nan 0.000 0.450 328 K N 0.362 120.805 120.400 0.071 0.000 1.985 328 K HA -0.186 4.136 4.320 0.004 0.000 0.210 328 K C 2.309 178.964 176.600 0.092 0.000 1.047 328 K CA 1.093 57.417 56.287 0.063 0.000 0.932 328 K CB -0.220 32.306 32.500 0.042 0.000 0.716 328 K HN -0.053 nan 8.250 nan 0.000 0.439 329 L N 1.238 122.546 121.223 0.142 0.000 1.997 329 L HA -0.254 4.089 4.340 0.004 0.000 0.216 329 L C 2.304 179.275 176.870 0.168 0.000 1.074 329 L CA 2.070 57.041 54.840 0.218 0.000 0.763 329 L CB -1.239 41.044 42.059 0.374 0.000 0.890 329 L HN 0.548 nan 8.230 nan 0.000 0.434 330 W N -0.239 121.042 121.300 -0.033 0.000 2.388 330 W HA -0.189 4.473 4.660 0.003 0.000 0.294 330 W C 1.946 178.388 176.519 -0.129 0.000 1.212 330 W CA 1.618 58.770 57.345 -0.321 0.000 1.271 330 W CB -0.236 29.053 29.460 -0.284 0.000 1.126 330 W HN 0.140 nan 8.180 nan 0.000 0.535 331 T N 1.607 116.051 114.554 -0.184 0.000 2.777 331 T HA -0.198 4.154 4.350 0.004 0.000 0.266 331 T C 1.511 176.050 174.700 -0.269 0.000 1.040 331 T CA 1.898 63.828 62.100 -0.284 0.000 1.141 331 T CB -0.267 68.558 68.868 -0.072 0.000 0.868 331 T HN 0.265 nan 8.240 nan 0.000 0.444 332 E N 0.799 120.921 120.200 -0.130 0.000 2.021 332 E HA -0.174 4.178 4.350 0.004 0.000 0.200 332 E C 1.976 178.497 176.600 -0.131 0.000 1.015 332 E CA 1.311 57.663 56.400 -0.080 0.000 0.824 332 E CB -0.550 29.165 29.700 0.025 0.000 0.762 332 E HN 0.498 nan 8.360 nan 0.000 0.454 333 F N 2.763 122.565 119.950 -0.247 0.000 2.091 333 F HA -0.265 4.264 4.527 0.003 0.000 0.299 333 F C 2.686 178.269 175.800 -0.360 0.000 1.103 333 F CA 2.243 60.090 58.000 -0.255 0.000 1.228 333 F CB -0.403 38.422 39.000 -0.292 0.000 0.984 333 F HN -0.003 nan 8.300 nan 0.000 0.477 334 S N -0.147 115.134 115.700 -0.699 0.000 2.447 334 S HA -0.157 4.316 4.470 0.004 0.000 0.233 334 S C 1.761 176.072 174.600 -0.482 0.000 1.006 334 S CA 1.089 58.840 58.200 -0.747 0.000 0.957 334 S CB -0.665 61.827 63.200 -1.181 0.000 0.773 334 S HN 0.465 nan 8.310 nan 0.000 0.507 335 N N 2.937 121.370 118.700 -0.445 0.000 2.132 335 N HA -0.041 4.701 4.740 0.004 0.000 0.187 335 N C 1.292 176.470 175.510 -0.553 0.000 1.038 335 N CA 1.738 54.540 53.050 -0.414 0.000 0.846 335 N CB -0.616 37.703 38.487 -0.280 0.000 1.012 335 N HN 0.789 nan 8.380 nan 0.000 0.429 336 D N -0.966 119.212 120.400 -0.370 0.000 2.347 336 D HA -0.088 4.554 4.640 0.004 0.000 0.215 336 D C 1.248 177.458 176.300 -0.150 0.000 0.976 336 D CA 0.301 54.151 54.000 -0.251 0.000 0.884 336 D CB -0.521 40.232 40.800 -0.079 0.000 0.915 336 D HN 0.267 nan 8.370 nan 0.000 0.526 337 F N 1.076 120.744 119.950 -0.470 0.000 2.749 337 F HA 0.183 4.712 4.527 0.003 0.000 0.300 337 F C 0.193 175.946 175.800 -0.077 0.000 1.103 337 F CA -0.110 57.687 58.000 -0.339 0.000 1.342 337 F CB -0.061 38.413 39.000 -0.876 0.000 1.098 337 F HN -0.031 nan 8.300 nan 0.000 0.586 338 H N -0.593 118.381 119.070 -0.160 0.000 2.756 338 H HA -0.302 4.257 4.556 0.004 0.000 0.315 338 H C -0.886 174.435 175.328 -0.012 0.000 1.210 338 H CA 1.053 57.026 56.048 -0.124 0.000 1.150 338 H CB -2.270 27.393 29.762 -0.165 0.000 1.463 338 H HN 0.486 nan 8.280 nan 0.000 0.427 339 Y N 0.710 121.034 120.300 0.040 0.000 2.393 339 Y HA 0.458 5.010 4.550 0.003 0.000 0.341 339 Y C -0.260 175.695 175.900 0.092 0.000 0.988 339 Y CA -0.905 57.286 58.100 0.152 0.000 1.078 339 Y CB 1.545 40.234 38.460 0.382 0.000 1.203 339 Y HN 0.301 nan 8.280 nan 0.000 0.453 340 E N 4.536 124.461 120.200 -0.458 0.000 2.199 340 E HA 0.683 5.035 4.350 0.004 0.000 0.265 340 E C -1.263 175.118 176.600 -0.364 0.000 0.882 340 E CA -0.996 55.263 56.400 -0.235 0.000 0.759 340 E CB 1.366 30.991 29.700 -0.125 0.000 1.148 340 E HN 0.873 nan 8.360 nan 0.000 0.412 341 A N 3.184 126.062 122.820 0.097 0.000 2.445 341 A HA 0.203 4.525 4.320 0.004 0.000 0.242 341 A C 0.722 178.358 177.584 0.087 0.000 1.075 341 A CA 0.043 52.207 52.037 0.211 0.000 0.777 341 A CB 0.933 20.148 19.000 0.358 0.000 1.013 341 A HN 0.791 nan 8.150 nan 0.000 0.493 342 T N 1.335 115.950 114.554 0.101 0.000 3.038 342 T HA 0.269 4.621 4.350 0.004 0.000 0.244 342 T C 1.238 175.995 174.700 0.095 0.000 1.016 342 T CA 0.929 63.076 62.100 0.077 0.000 1.098 342 T CB -0.114 68.794 68.868 0.066 0.000 0.954 342 T HN 0.935 nan 8.240 nan 0.000 0.469 343 G N 1.080 109.953 108.800 0.121 0.000 2.510 343 G HA2 0.489 4.451 3.960 0.004 0.000 0.280 343 G HA3 0.489 4.451 3.960 0.004 0.000 0.280 343 G C -0.615 174.344 174.900 0.100 0.000 1.386 343 G CA -0.765 44.402 45.100 0.113 0.000 1.047 343 G HN 0.295 nan 8.290 nan 0.000 0.527 344 R N -0.677 119.878 120.500 0.092 0.000 2.441 344 R HA 0.299 4.641 4.340 0.004 0.000 0.284 344 R C -0.697 175.635 176.300 0.054 0.000 1.070 344 R CA -0.352 55.790 56.100 0.071 0.000 1.047 344 R CB 0.944 31.286 30.300 0.070 0.000 1.016 344 R HN 0.216 nan 8.270 nan 0.000 0.477 345 L N 4.768 125.998 121.223 0.012 0.000 2.257 345 L HA 0.426 4.768 4.340 0.004 0.000 0.290 345 L C -0.280 176.553 176.870 -0.061 0.000 1.044 345 L CA -0.338 54.469 54.840 -0.056 0.000 0.810 345 L CB 0.505 42.476 42.059 -0.147 0.000 1.193 345 L HN 0.334 nan 8.230 nan 0.000 0.425 346 L N 3.899 125.071 121.223 -0.084 0.000 2.341 346 L HA 0.745 5.087 4.340 0.004 0.000 0.267 346 L C -0.655 175.998 176.870 -0.362 0.000 1.009 346 L CA -1.106 53.598 54.840 -0.227 0.000 0.819 346 L CB 2.458 44.350 42.059 -0.279 0.000 1.323 346 L HN 0.184 nan 8.230 nan 0.000 0.425 347 V N 1.503 121.148 119.914 -0.449 0.000 2.540 347 V HA 0.542 4.664 4.120 0.004 0.000 0.302 347 V C -0.912 174.909 176.094 -0.454 0.000 1.035 347 V CA -0.434 61.688 62.300 -0.297 0.000 0.873 347 V CB 1.615 33.434 31.823 -0.006 0.000 0.992 347 V HN 0.456 nan 8.190 nan 0.000 0.428 348 F N 2.923 123.043 119.950 0.284 0.000 2.557 348 F HA 0.532 5.061 4.527 0.003 0.000 0.316 348 F C 0.749 176.638 175.800 0.148 0.000 1.141 348 F CA -0.967 57.148 58.000 0.191 0.000 0.922 348 F CB 1.718 40.825 39.000 0.178 0.000 1.194 348 F HN 0.471 nan 8.300 nan 0.000 0.443 349 N N 2.348 121.162 118.700 0.190 0.000 2.725 349 N HA -0.234 4.508 4.740 0.004 0.000 0.249 349 N C -0.319 175.060 175.510 -0.218 0.000 1.103 349 N CA 1.520 54.557 53.050 -0.021 0.000 0.707 349 N CB -0.959 37.504 38.487 -0.040 0.000 1.043 349 N HN 0.905 nan 8.380 nan 0.000 0.553 350 D N -3.305 117.082 120.400 -0.021 0.000 2.946 350 D HA -0.203 4.439 4.640 0.004 0.000 0.202 350 D C -0.471 175.881 176.300 0.086 0.000 1.068 350 D CA 1.037 55.091 54.000 0.091 0.000 1.011 350 D CB -1.201 39.626 40.800 0.045 0.000 1.105 350 D HN 0.557 nan 8.370 nan 0.000 0.425 351 H N 0.438 119.603 119.070 0.158 0.000 2.742 351 H HA 0.388 4.947 4.556 0.004 0.000 0.302 351 H C 0.396 175.713 175.328 -0.019 0.000 1.069 351 H CA -0.377 55.693 56.048 0.036 0.000 1.446 351 H CB 0.925 30.722 29.762 0.058 0.000 1.462 351 H HN 0.088 nan 8.280 nan 0.000 0.499 352 L N 4.743 125.929 121.223 -0.060 0.000 2.290 352 L HA 0.261 4.603 4.340 0.004 0.000 0.284 352 L C -1.171 175.530 176.870 -0.281 0.000 1.078 352 L CA -0.231 54.521 54.840 -0.148 0.000 0.815 352 L CB 0.237 42.122 42.059 -0.290 0.000 1.162 352 L HN 0.494 nan 8.230 nan 0.000 0.435 353 W N 3.855 125.092 121.300 -0.105 0.000 2.761 353 W HA 0.508 5.170 4.660 0.003 0.000 0.340 353 W C -0.504 175.971 176.519 -0.074 0.000 1.072 353 W CA -0.566 56.762 57.345 -0.028 0.000 1.215 353 W CB 1.377 30.856 29.460 0.032 0.000 1.420 353 W HN 0.450 nan 8.180 nan 0.000 0.519 354 E N 2.138 122.489 120.200 0.251 0.000 2.129 354 E HA 0.511 4.863 4.350 0.004 0.000 0.268 354 E C -1.515 175.229 176.600 0.240 0.000 0.900 354 E CA -0.426 56.081 56.400 0.177 0.000 0.755 354 E CB 1.181 30.977 29.700 0.159 0.000 1.117 354 E HN 0.277 nan 8.360 nan 0.000 0.410 355 V N 5.807 125.837 119.914 0.194 0.000 2.483 355 V HA 0.384 4.506 4.120 0.004 0.000 0.295 355 V C -2.186 173.998 176.094 0.149 0.000 1.035 355 V CA -2.167 60.241 62.300 0.179 0.000 0.896 355 V CB 1.355 33.272 31.823 0.157 0.000 0.986 355 V HN 0.748 nan 8.190 nan 0.000 0.447 356 P HA 0.101 nan 4.420 nan 0.000 0.267 356 P C 0.530 177.904 177.300 0.124 0.000 1.200 356 P CA -0.026 63.156 63.100 0.136 0.000 0.772 356 P CB 0.861 32.648 31.700 0.146 0.000 0.855 357 E N 1.649 121.913 120.200 0.108 0.000 2.268 357 E HA -0.098 4.254 4.350 0.004 0.000 0.195 357 E C 1.472 178.136 176.600 0.107 0.000 0.995 357 E CA 1.000 57.457 56.400 0.094 0.000 0.836 357 E CB -0.579 29.166 29.700 0.076 0.000 0.763 357 E HN 0.262 nan 8.360 nan 0.000 0.491 358 L N 0.264 121.564 121.223 0.129 0.000 2.376 358 L HA 0.167 4.509 4.340 0.004 0.000 0.219 358 L C 0.754 177.781 176.870 0.261 0.000 1.133 358 L CA 0.717 55.660 54.840 0.172 0.000 0.816 358 L CB -1.653 40.501 42.059 0.159 0.000 0.933 358 L HN 0.040 nan 8.230 nan 0.000 0.449 359 A N 1.118 124.059 122.820 0.200 0.000 2.546 359 A HA 0.326 4.648 4.320 0.004 0.000 0.243 359 A C -1.764 175.872 177.584 0.086 0.000 1.063 359 A CA -0.715 51.422 52.037 0.167 0.000 0.757 359 A CB -0.571 18.502 19.000 0.122 0.000 0.991 359 A HN 0.112 nan 8.150 nan 0.000 0.503 360 P HA 0.214 nan 4.420 nan 0.000 0.297 360 P C 0.206 177.441 177.300 -0.109 0.000 1.303 360 P CA -0.615 62.405 63.100 -0.134 0.000 0.753 360 P CB 0.307 31.745 31.700 -0.437 0.000 1.281 361 S N -0.606 115.025 115.700 -0.115 0.000 2.549 361 S HA 0.121 4.593 4.470 0.004 0.000 0.283 361 S C 0.920 175.457 174.600 -0.106 0.000 1.320 361 S CA -0.354 57.800 58.200 -0.077 0.000 1.058 361 S CB -0.872 62.293 63.200 -0.058 0.000 0.882 361 S HN 0.259 nan 8.310 nan 0.000 0.498 362 L N 2.937 124.107 121.223 -0.088 0.000 2.607 362 L HA 0.239 4.581 4.340 0.004 0.000 0.228 362 L C 0.109 176.906 176.870 -0.123 0.000 1.123 362 L CA -0.259 54.502 54.840 -0.132 0.000 0.890 362 L CB -0.172 41.810 42.059 -0.129 0.000 1.103 362 L HN 0.522 nan 8.230 nan 0.000 0.468 363 D N 1.804 122.165 120.400 -0.066 0.000 2.531 363 D HA 0.161 4.803 4.640 0.004 0.000 0.239 363 D C 1.307 177.618 176.300 0.017 0.000 1.144 363 D CA 1.454 55.430 54.000 -0.040 0.000 0.869 363 D CB 1.114 41.902 40.800 -0.020 0.000 1.160 363 D HN 0.338 nan 8.370 nan 0.000 0.484 364 G N 1.655 110.451 108.800 -0.007 0.000 2.175 364 G HA2 -0.267 3.695 3.960 0.004 0.000 0.244 364 G HA3 -0.267 3.695 3.960 0.004 0.000 0.244 364 G C 0.131 175.002 174.900 -0.048 0.000 0.982 364 G CA -0.264 44.862 45.100 0.044 0.000 0.641 364 G HN 0.443 nan 8.290 nan 0.000 0.527 365 L N 0.793 121.926 121.223 -0.150 0.000 2.322 365 L HA 0.539 4.881 4.340 0.004 0.000 0.279 365 L C 0.574 177.484 176.870 0.067 0.000 1.036 365 L CA -0.675 54.096 54.840 -0.116 0.000 0.807 365 L CB 1.329 43.223 42.059 -0.276 0.000 1.226 365 L HN 0.048 nan 8.230 nan 0.000 0.433 366 K N 3.089 123.677 120.400 0.314 0.000 2.262 366 K HA 0.311 4.633 4.320 0.004 0.000 0.288 366 K C -1.143 175.437 176.600 -0.033 0.000 1.090 366 K CA -0.223 56.041 56.287 -0.038 0.000 0.918 366 K CB 0.580 32.877 32.500 -0.339 0.000 1.139 366 K HN 0.228 nan 8.250 nan 0.000 0.462 367 V N 4.374 124.230 119.914 -0.096 0.000 2.334 367 V HA 0.037 4.159 4.120 0.004 0.000 0.281 367 V C 1.001 177.005 176.094 -0.151 0.000 1.016 367 V CA -0.494 61.732 62.300 -0.123 0.000 0.832 367 V CB 1.468 33.177 31.823 -0.190 0.000 0.999 367 V HN 0.561 nan 8.190 nan 0.000 0.439 368 V N 4.288 124.143 119.914 -0.098 0.000 2.788 368 V HA 0.157 4.280 4.120 0.004 0.000 0.251 368 V C 0.940 176.990 176.094 -0.073 0.000 1.068 368 V CA 1.019 63.281 62.300 -0.063 0.000 1.090 368 V CB -0.339 31.475 31.823 -0.015 0.000 0.710 368 V HN 0.802 nan 8.190 nan 0.000 0.467 369 R N -0.479 119.942 120.500 -0.130 0.000 2.510 369 R HA 0.399 4.741 4.340 0.004 0.000 0.287 369 R C -1.229 174.874 176.300 -0.329 0.000 1.084 369 R CA -0.140 55.862 56.100 -0.163 0.000 0.934 369 R CB 1.836 32.196 30.300 0.099 0.000 1.201 369 R HN 0.123 nan 8.270 nan 0.000 0.431 370 T N 3.328 117.365 114.554 -0.862 0.000 3.378 370 T HA 0.450 4.802 4.350 0.004 0.000 0.359 370 T C 0.422 175.100 174.700 -0.037 0.000 1.815 370 T CA 0.295 62.082 62.100 -0.522 0.000 1.509 370 T CB 0.886 69.338 68.868 -0.694 0.000 1.049 370 T HN 0.970 nan 8.240 nan 0.000 0.705 371 G N 2.331 111.236 108.800 0.175 0.000 2.498 371 G HA2 -0.162 3.800 3.960 0.004 0.000 0.251 371 G HA3 -0.162 3.800 3.960 0.004 0.000 0.251 371 G C -0.747 174.444 174.900 0.485 0.000 1.170 371 G CA -0.491 44.799 45.100 0.316 0.000 0.944 371 G HN 0.708 nan 8.290 nan 0.000 0.567 372 L N 1.155 122.632 121.223 0.425 0.000 2.257 372 L HA 0.681 5.023 4.340 0.004 0.000 0.290 372 L C 0.402 177.383 176.870 0.186 0.000 1.044 372 L CA -0.843 54.175 54.840 0.297 0.000 0.810 372 L CB 0.907 43.081 42.059 0.191 0.000 1.193 372 L HN 0.848 nan 8.230 nan 0.000 0.425 373 H N 4.825 123.749 119.070 -0.244 0.000 2.944 373 H HA 0.198 4.756 4.556 0.003 0.000 0.278 373 H C 0.408 175.442 175.328 -0.490 0.000 1.083 373 H CA 0.258 55.782 56.048 -0.874 0.000 1.479 373 H CB 0.573 29.701 29.762 -1.057 0.000 1.486 373 H HN 0.786 nan 8.280 nan 0.000 0.493 374 L N 3.838 124.720 121.223 -0.569 0.000 2.202 374 L HA 0.279 4.621 4.340 0.004 0.000 0.205 374 L C 1.334 177.834 176.870 -0.616 0.000 1.083 374 L CA 0.810 55.368 54.840 -0.470 0.000 0.790 374 L CB -0.035 41.762 42.059 -0.436 0.000 0.942 374 L HN 0.829 nan 8.230 nan 0.000 0.452 375 G N -1.446 106.828 108.800 -0.876 0.000 2.327 375 G HA2 0.167 4.129 3.960 0.004 0.000 0.291 375 G HA3 0.167 4.129 3.960 0.004 0.000 0.291 375 G C -2.222 172.195 174.900 -0.804 0.000 1.290 375 G CA -0.741 43.683 45.100 -1.127 0.000 0.857 375 G HN -0.150 nan 8.290 nan 0.000 0.520 376 D N -0.187 119.663 120.400 -0.917 0.000 2.498 376 D HA 0.599 5.241 4.640 0.004 0.000 0.247 376 D C -0.708 175.239 176.300 -0.587 0.000 1.070 376 D CA -0.134 53.581 54.000 -0.475 0.000 0.842 376 D CB 1.736 42.450 40.800 -0.143 0.000 1.361 376 D HN 0.199 nan 8.370 nan 0.000 0.484 377 F N 1.288 121.186 119.950 -0.087 0.000 2.399 377 F HA 0.340 4.870 4.527 0.004 0.000 0.342 377 F C 1.474 177.253 175.800 -0.036 0.000 1.106 377 F CA 0.048 58.042 58.000 -0.010 0.000 1.196 377 F CB 1.264 40.299 39.000 0.059 0.000 1.163 377 F HN -0.076 nan 8.300 nan 0.000 0.547 378 K N 0.957 121.464 120.400 0.178 0.000 1.857 378 K HA 0.334 4.656 4.320 0.004 0.000 0.252 378 K C -0.843 175.825 176.600 0.113 0.000 0.924 378 K CA -1.219 55.134 56.287 0.110 0.000 0.788 378 K CB 0.832 33.374 32.500 0.069 0.000 1.861 378 K HN 0.363 nan 8.250 nan 0.000 0.658 379 K N 3.131 123.582 120.400 0.084 0.000 2.319 379 K HA 0.016 4.338 4.320 0.004 0.000 0.277 379 K C -0.622 176.031 176.600 0.088 0.000 1.111 379 K CA 0.230 56.561 56.287 0.073 0.000 1.093 379 K CB -0.586 31.950 32.500 0.059 0.000 0.910 379 K HN 0.477 nan 8.250 nan 0.000 0.452 380 N N 1.346 120.100 118.700 0.089 0.000 2.693 380 N HA -0.239 4.503 4.740 0.004 0.000 0.249 380 N C -0.724 174.870 175.510 0.140 0.000 1.119 380 N CA 1.545 54.653 53.050 0.097 0.000 0.717 380 N CB -1.109 37.422 38.487 0.073 0.000 1.071 380 N HN 0.864 nan 8.380 nan 0.000 0.555 381 R N -1.676 118.934 120.500 0.183 0.000 2.680 381 R HA 0.605 4.947 4.340 0.004 0.000 0.269 381 R C -1.497 174.971 176.300 0.280 0.000 1.026 381 R CA -0.929 55.302 56.100 0.218 0.000 0.889 381 R CB 0.986 31.389 30.300 0.171 0.000 1.241 381 R HN -0.055 nan 8.270 nan 0.000 0.463 382 F N 1.371 121.364 119.950 0.071 0.000 2.458 382 F HA 0.456 4.985 4.527 0.003 0.000 0.336 382 F C -0.865 174.654 175.800 -0.467 0.000 1.114 382 F CA -0.546 57.339 58.000 -0.192 0.000 0.987 382 F CB 2.018 40.898 39.000 -0.199 0.000 1.130 382 F HN 0.560 nan 8.300 nan 0.000 0.458 383 E N 7.564 126.858 120.200 -1.510 0.000 2.165 383 E HA 0.315 4.667 4.350 0.004 0.000 0.266 383 E C -2.574 172.715 176.600 -2.185 0.000 0.889 383 E CA -2.253 53.168 56.400 -1.632 0.000 0.756 383 E CB 1.646 30.843 29.700 -0.838 0.000 1.131 383 E HN 0.340 nan 8.360 nan 0.000 0.411 384 P HA -0.031 nan 4.420 nan 0.000 0.272 384 P C -0.521 176.047 177.300 -1.219 0.000 1.230 384 P CA -0.254 61.689 63.100 -1.930 0.000 0.788 384 P CB 0.727 30.895 31.700 -2.553 0.000 0.949 385 S N 1.012 116.254 115.700 -0.763 0.000 2.690 385 S HA 0.244 4.716 4.470 0.004 0.000 0.291 385 S C 0.787 175.417 174.600 0.050 0.000 1.138 385 S CA -0.342 57.595 58.200 -0.438 0.000 1.013 385 S CB 0.359 63.075 63.200 -0.805 0.000 1.053 385 S HN 0.396 nan 8.310 nan 0.000 0.539 386 Y N 1.792 122.093 120.300 0.001 0.000 2.165 386 Y HA -0.097 4.455 4.550 0.004 0.000 0.286 386 Y C 2.541 178.493 175.900 0.087 0.000 1.155 386 Y CA 1.938 60.108 58.100 0.117 0.000 1.164 386 Y CB -1.117 37.389 38.460 0.077 0.000 0.978 386 Y HN 0.869 nan 8.280 nan 0.000 0.513 387 A N -0.038 122.809 122.820 0.045 0.000 1.883 387 A HA -0.217 4.105 4.320 0.004 0.000 0.217 387 A C 2.219 179.776 177.584 -0.045 0.000 1.186 387 A CA 1.896 53.921 52.037 -0.019 0.000 0.624 387 A CB -1.288 17.730 19.000 0.030 0.000 0.822 387 A HN 0.525 nan 8.150 nan 0.000 0.444 388 L N -0.217 120.975 121.223 -0.052 0.000 2.017 388 L HA -0.038 4.304 4.340 0.004 0.000 0.208 388 L C 2.677 179.573 176.870 0.043 0.000 1.073 388 L CA 2.248 57.082 54.840 -0.010 0.000 0.745 388 L CB -1.095 40.945 42.059 -0.033 0.000 0.894 388 L HN 0.364 nan 8.230 nan 0.000 0.432 389 A N -0.428 122.404 122.820 0.021 0.000 1.884 389 A HA -0.242 4.080 4.320 0.004 0.000 0.219 389 A C 2.091 179.612 177.584 -0.105 0.000 1.197 389 A CA 2.371 54.282 52.037 -0.211 0.000 0.637 389 A CB -1.073 17.740 19.000 -0.311 0.000 0.827 389 A HN 0.452 nan 8.150 nan 0.000 0.450 390 L N -1.087 120.057 121.223 -0.132 0.000 2.552 390 L HA 0.135 4.477 4.340 0.004 0.000 0.227 390 L C 2.285 179.140 176.870 -0.026 0.000 1.146 390 L CA 1.244 56.026 54.840 -0.097 0.000 0.858 390 L CB -0.336 41.597 42.059 -0.209 0.000 0.969 390 L HN 0.397 nan 8.230 nan 0.000 0.451 391 A N -2.170 120.653 122.820 0.005 0.000 2.387 391 A HA 0.218 4.541 4.320 0.004 0.000 0.234 391 A C 0.899 178.535 177.584 0.087 0.000 1.253 391 A CA -0.122 51.943 52.037 0.047 0.000 0.894 391 A CB -0.496 18.551 19.000 0.078 0.000 0.963 391 A HN 0.221 nan 8.150 nan 0.000 0.508 392 T N 1.620 116.225 114.554 0.086 0.000 2.870 392 T HA 0.192 4.544 4.350 0.004 0.000 0.300 392 T C 1.126 175.879 174.700 0.089 0.000 0.989 392 T CA 0.191 62.367 62.100 0.126 0.000 1.139 392 T CB 0.845 69.783 68.868 0.117 0.000 0.920 392 T HN 0.531 nan 8.240 nan 0.000 0.537 393 K N 1.659 122.116 120.400 0.096 0.000 2.399 393 K HA 0.112 4.434 4.320 0.004 0.000 0.196 393 K C 0.391 177.023 176.600 0.053 0.000 1.117 393 K CA -0.111 56.213 56.287 0.061 0.000 0.965 393 K CB 0.407 32.939 32.500 0.054 0.000 0.983 393 K HN 0.320 nan 8.250 nan 0.000 0.531 394 K N 2.012 122.445 120.400 0.055 0.000 2.473 394 K HA 0.313 4.635 4.320 0.004 0.000 0.246 394 K C 0.208 176.810 176.600 0.004 0.000 1.011 394 K CA -0.240 56.062 56.287 0.026 0.000 0.984 394 K CB 1.288 33.800 32.500 0.020 0.000 1.250 394 K HN 0.018 nan 8.250 nan 0.000 0.454 395 I N 1.886 122.457 120.570 0.002 0.000 3.059 395 I HA -0.181 3.992 4.170 0.004 0.000 0.270 395 I C 1.975 178.065 176.117 -0.046 0.000 1.238 395 I CA 0.618 61.908 61.300 -0.015 0.000 1.478 395 I CB 0.363 38.366 38.000 0.005 0.000 1.097 395 I HN 0.632 nan 8.210 nan 0.000 0.455 396 E N 0.425 120.598 120.200 -0.045 0.000 2.338 396 E HA -0.186 4.166 4.350 0.004 0.000 0.197 396 E C 0.873 177.410 176.600 -0.106 0.000 1.007 396 E CA 0.928 57.290 56.400 -0.063 0.000 0.849 396 E CB -0.354 29.316 29.700 -0.050 0.000 0.774 396 E HN 0.472 nan 8.360 nan 0.000 0.506 397 N N 1.070 119.698 118.700 -0.121 0.000 2.325 397 N HA 0.172 4.914 4.740 0.004 0.000 0.182 397 N C 0.929 176.285 175.510 -0.256 0.000 1.088 397 N CA 0.365 53.310 53.050 -0.174 0.000 0.879 397 N CB 0.826 39.246 38.487 -0.113 0.000 0.983 397 N HN 0.439 nan 8.380 nan 0.000 0.471 398 I N -2.266 118.141 120.570 -0.271 0.000 2.846 398 I HA 0.600 4.772 4.170 0.004 0.000 0.307 398 I C -2.734 173.229 176.117 -0.256 0.000 1.053 398 I CA -2.631 58.401 61.300 -0.448 0.000 1.050 398 I CB 1.904 39.390 38.000 -0.856 0.000 1.239 398 I HN -0.351 nan 8.210 nan 0.000 0.439 399 P HA 0.202 nan 4.420 nan 0.000 0.265 399 P C -1.036 176.318 177.300 0.089 0.000 1.222 399 P CA 0.003 63.114 63.100 0.019 0.000 0.767 399 P CB 0.244 32.031 31.700 0.145 0.000 0.801 400 C N 4.456 123.787 119.300 0.053 0.000 2.561 400 C HA 0.605 5.067 4.460 0.004 0.000 0.319 400 C C -0.430 174.599 174.990 0.066 0.000 1.198 400 C CA -0.445 58.609 59.018 0.060 0.000 1.665 400 C CB 1.524 29.272 27.740 0.014 0.000 2.258 400 C HN 0.442 nan 8.230 nan 0.000 0.493 401 L N 5.033 126.301 121.223 0.075 0.000 2.401 401 L HA 0.545 4.888 4.340 0.004 0.000 0.263 401 L C -2.730 174.174 176.870 0.056 0.000 1.004 401 L CA -2.689 52.198 54.840 0.079 0.000 0.881 401 L CB 0.527 42.655 42.059 0.116 0.000 1.219 401 L HN 0.398 nan 8.230 nan 0.000 0.441 402 P HA 0.260 nan 4.420 nan 0.000 0.265 402 P C -0.376 176.914 177.300 -0.016 0.000 1.193 402 P CA 0.311 63.404 63.100 -0.011 0.000 0.765 402 P CB 0.574 32.265 31.700 -0.015 0.000 0.823 403 I N -0.989 119.531 120.570 -0.083 0.000 3.108 403 I HA 0.736 4.908 4.170 0.004 0.000 0.312 403 I C 0.001 176.006 176.117 -0.186 0.000 1.095 403 I CA -1.005 60.204 61.300 -0.152 0.000 1.000 403 I CB 2.384 40.230 38.000 -0.256 0.000 1.229 403 I HN 0.251 nan 8.210 nan 0.000 0.454 404 T N -0.119 114.310 114.554 -0.208 0.000 2.897 404 T HA 0.326 4.678 4.350 0.004 0.000 0.278 404 T C 0.670 175.252 174.700 -0.197 0.000 0.981 404 T CA 0.005 61.995 62.100 -0.183 0.000 0.973 404 T CB 1.486 70.276 68.868 -0.130 0.000 1.092 404 T HN 0.837 nan 8.240 nan 0.000 0.543 405 Q N 0.645 120.334 119.800 -0.186 0.000 2.123 405 Q HA 0.055 4.397 4.340 0.004 0.000 0.199 405 Q C 2.063 178.089 176.000 0.044 0.000 0.966 405 Q CA 1.239 56.962 55.803 -0.133 0.000 0.845 405 Q CB -0.358 28.276 28.738 -0.173 0.000 0.907 405 Q HN 0.700 nan 8.270 nan 0.000 0.439 406 K N 0.750 121.141 120.400 -0.016 0.000 2.032 406 K HA -0.193 4.129 4.320 0.004 0.000 0.209 406 K C 2.088 178.639 176.600 -0.081 0.000 1.048 406 K CA 1.818 58.096 56.287 -0.014 0.000 0.927 406 K CB -0.054 32.428 32.500 -0.031 0.000 0.712 406 K HN 0.411 nan 8.250 nan 0.000 0.441 407 E N -0.544 119.535 120.200 -0.200 0.000 2.110 407 E HA -0.221 4.131 4.350 0.004 0.000 0.193 407 E C 1.615 178.017 176.600 -0.331 0.000 0.988 407 E CA 1.128 57.255 56.400 -0.455 0.000 0.804 407 E CB -0.149 29.034 29.700 -0.861 0.000 0.745 407 E HN 0.395 nan 8.360 nan 0.000 0.458 408 W N 1.943 123.041 121.300 -0.337 0.000 2.335 408 W HA -0.286 4.378 4.660 0.006 0.000 0.311 408 W C 2.187 178.617 176.519 -0.149 0.000 1.213 408 W CA 1.921 59.132 57.345 -0.224 0.000 1.274 408 W CB -0.220 29.090 29.460 -0.249 0.000 1.148 408 W HN 0.017 nan 8.180 nan 0.000 0.498 409 Q N 0.115 119.890 119.800 -0.042 0.000 2.045 409 Q HA -0.245 4.097 4.340 0.004 0.000 0.206 409 Q C 2.403 178.196 176.000 -0.345 0.000 0.991 409 Q CA 3.315 58.980 55.803 -0.230 0.000 0.851 409 Q CB -0.701 28.052 28.738 0.025 0.000 0.911 409 Q HN 0.245 nan 8.270 nan 0.000 0.418 410 S N -0.647 114.932 115.700 -0.202 0.000 2.368 410 S HA -0.197 4.275 4.470 0.004 0.000 0.225 410 S C 1.566 176.067 174.600 -0.164 0.000 1.030 410 S CA 1.298 59.416 58.200 -0.136 0.000 0.999 410 S CB -0.543 62.637 63.200 -0.032 0.000 0.844 410 S HN 0.450 nan 8.310 nan 0.000 0.459 411 Y N 3.063 123.164 120.300 -0.332 0.000 2.114 411 Y HA -0.225 4.327 4.550 0.003 0.000 0.284 411 Y C 2.820 178.355 175.900 -0.608 0.000 1.143 411 Y CA 1.954 59.865 58.100 -0.315 0.000 1.135 411 Y CB -1.079 37.219 38.460 -0.269 0.000 0.980 411 Y HN 0.394 nan 8.280 nan 0.000 0.499 412 T N -1.719 112.147 114.554 -1.146 0.000 2.962 412 T HA -0.020 4.332 4.350 0.004 0.000 0.270 412 T C 1.942 176.010 174.700 -1.053 0.000 1.088 412 T CA 0.807 61.889 62.100 -1.696 0.000 1.127 412 T CB -0.753 66.817 68.868 -2.164 0.000 0.883 412 T HN 0.366 nan 8.240 nan 0.000 0.493 413 A N 1.149 123.567 122.820 -0.670 0.000 2.066 413 A HA 0.518 4.840 4.320 0.004 0.000 0.218 413 A C 2.171 179.616 177.584 -0.232 0.000 1.157 413 A CA 0.914 52.745 52.037 -0.342 0.000 0.670 413 A CB -0.993 17.879 19.000 -0.212 0.000 0.804 413 A HN 1.354 nan 8.150 nan 0.000 0.453 414 G N -1.124 107.509 108.800 -0.278 0.000 2.163 414 G HA2 -0.168 3.794 3.960 0.004 0.000 0.213 414 G HA3 -0.168 3.794 3.960 0.004 0.000 0.213 414 G C -0.179 174.645 174.900 -0.126 0.000 0.991 414 G CA 0.171 45.154 45.100 -0.194 0.000 0.653 414 G HN 0.571 nan 8.290 nan 0.000 0.518 415 E N 1.291 121.438 120.200 -0.089 0.000 2.277 415 E HA 0.512 4.864 4.350 0.004 0.000 0.274 415 E C 0.968 177.615 176.600 0.079 0.000 1.022 415 E CA 0.063 56.455 56.400 -0.014 0.000 0.853 415 E CB 1.024 30.720 29.700 -0.006 0.000 1.086 415 E HN 0.361 nan 8.360 nan 0.000 0.397 416 T N -0.016 114.571 114.554 0.054 0.000 2.860 416 T HA 0.366 4.718 4.350 0.004 0.000 0.299 416 T C -0.187 174.612 174.700 0.165 0.000 1.045 416 T CA -0.493 61.641 62.100 0.057 0.000 1.071 416 T CB 0.140 68.991 68.868 -0.029 0.000 0.985 416 T HN 0.407 nan 8.240 nan 0.000 0.537 417 F N -0.985 118.982 119.950 0.028 0.000 2.664 417 F HA 0.655 5.184 4.527 0.004 0.000 0.329 417 F C -0.474 175.335 175.800 0.014 0.000 1.090 417 F CA -1.568 56.442 58.000 0.016 0.000 0.978 417 F CB 1.767 40.778 39.000 0.017 0.000 1.378 417 F HN 0.699 nan 8.300 nan 0.000 0.495 418 Q N 1.923 121.806 119.800 0.138 0.000 2.293 418 Q HA 0.594 4.937 4.340 0.004 0.000 0.261 418 Q C -1.533 174.501 176.000 0.058 0.000 0.960 418 Q CA -0.910 54.901 55.803 0.014 0.000 0.882 418 Q CB 1.755 30.519 28.738 0.044 0.000 1.275 418 Q HN 0.834 nan 8.270 nan 0.000 0.445 419 R N 2.798 123.277 120.500 -0.035 0.000 2.518 419 R HA 0.236 4.579 4.340 0.004 0.000 0.287 419 R C -1.745 174.547 176.300 -0.012 0.000 1.135 419 R CA -0.427 55.682 56.100 0.015 0.000 0.967 419 R CB 1.042 31.367 30.300 0.041 0.000 1.212 419 R HN 0.630 nan 8.270 nan 0.000 0.422 420 D N 2.350 122.753 120.400 0.006 0.000 2.533 420 D HA 0.439 5.081 4.640 0.004 0.000 0.236 420 D C 0.584 176.881 176.300 -0.005 0.000 1.137 420 D CA 2.183 56.182 54.000 -0.002 0.000 0.867 420 D CB 1.050 41.853 40.800 0.005 0.000 1.170 420 D HN 0.821 nan 8.370 nan 0.000 0.474 421 G N 1.730 110.522 108.800 -0.013 0.000 2.353 421 G HA2 0.060 4.022 3.960 0.004 0.000 0.424 421 G HA3 0.060 4.022 3.960 0.004 0.000 0.424 421 G C -0.633 174.252 174.900 -0.024 0.000 1.320 421 G CA -0.900 44.193 45.100 -0.012 0.000 0.995 421 G HN 0.461 nan 8.290 nan 0.000 0.580 422 N N -0.774 117.914 118.700 -0.019 0.000 2.628 422 N HA 0.253 4.995 4.740 0.004 0.000 0.299 422 N C 0.922 176.418 175.510 -0.023 0.000 1.834 422 N CA -0.170 52.863 53.050 -0.029 0.000 0.871 422 N CB 1.051 39.524 38.487 -0.025 0.000 1.377 422 N HN 0.453 nan 8.380 nan 0.000 0.493 423 Q N 0.304 120.096 119.800 -0.013 0.000 2.425 423 Q HA 0.340 4.682 4.340 0.004 0.000 0.204 423 Q C 0.990 177.000 176.000 0.017 0.000 0.933 423 Q CA 0.848 56.660 55.803 0.016 0.000 0.939 423 Q CB -0.050 28.712 28.738 0.041 0.000 1.044 423 Q HN 0.504 nan 8.270 nan 0.000 0.513 424 G N -0.402 108.364 108.800 -0.056 0.000 2.512 424 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 424 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 424 G C -0.913 173.910 174.900 -0.128 0.000 1.199 424 G CA -0.341 44.661 45.100 -0.164 0.000 0.941 424 G HN 0.350 nan 8.290 nan 0.000 0.569 425 W N 1.049 122.416 121.300 0.112 0.000 2.397 425 W HA 0.424 5.086 4.660 0.003 0.000 0.327 425 W C 0.870 177.590 176.519 0.336 0.000 1.421 425 W CA 0.330 57.773 57.345 0.163 0.000 1.288 425 W CB 0.516 30.057 29.460 0.135 0.000 1.312 425 W HN 0.797 nan 8.180 nan 0.000 0.559 426 V N 3.002 123.306 119.914 0.650 0.000 2.841 426 V HA 0.532 4.654 4.120 0.004 0.000 0.310 426 V C -0.978 175.427 176.094 0.518 0.000 1.090 426 V CA -1.650 60.966 62.300 0.526 0.000 0.930 426 V CB 1.514 33.503 31.823 0.277 0.000 1.014 426 V HN 0.322 nan 8.190 nan 0.000 0.425 427 L N 4.977 126.407 121.223 0.345 0.000 2.315 427 L HA 0.474 4.816 4.340 0.004 0.000 0.283 427 L C -0.137 176.749 176.870 0.028 0.000 1.089 427 L CA 0.095 54.942 54.840 0.010 0.000 0.833 427 L CB 0.215 42.285 42.059 0.018 0.000 1.170 427 L HN 0.693 nan 8.230 nan 0.000 0.442 428 L N 6.302 127.511 121.223 -0.024 0.000 2.410 428 L HA 0.332 4.674 4.340 0.004 0.000 0.273 428 L C -0.451 176.381 176.870 -0.062 0.000 1.144 428 L CA -0.421 54.389 54.840 -0.050 0.000 0.863 428 L CB 0.745 42.683 42.059 -0.201 0.000 1.140 428 L HN 0.343 nan 8.230 nan 0.000 0.463 429 V N 4.932 124.814 119.914 -0.054 0.000 2.483 429 V HA 0.276 4.398 4.120 0.004 0.000 0.297 429 V C -0.340 175.680 176.094 -0.123 0.000 1.027 429 V CA -0.528 61.731 62.300 -0.068 0.000 0.855 429 V CB 2.227 34.026 31.823 -0.039 0.000 0.995 429 V HN 0.440 nan 8.190 nan 0.000 0.424 430 L N 5.425 126.531 121.223 -0.195 0.000 2.259 430 L HA 0.526 4.868 4.340 0.004 0.000 0.288 430 L C 0.664 177.343 176.870 -0.318 0.000 1.051 430 L CA 1.004 55.643 54.840 -0.335 0.000 0.824 430 L CB -0.082 41.630 42.059 -0.577 0.000 1.206 430 L HN 0.865 nan 8.230 nan 0.000 0.429 431 D N 3.021 123.291 120.400 -0.217 0.000 4.543 431 D HA -0.338 4.305 4.640 0.004 0.000 0.195 431 D C 0.536 176.803 176.300 -0.055 0.000 0.625 431 D CA 2.409 56.349 54.000 -0.101 0.000 1.383 431 D CB -0.308 40.471 40.800 -0.035 0.000 0.867 431 D HN 0.661 nan 8.370 nan 0.000 0.458 432 K N -0.214 120.162 120.400 -0.040 0.000 2.447 432 K HA 0.375 4.697 4.320 0.004 0.000 0.205 432 K C -0.208 176.398 176.600 0.010 0.000 1.059 432 K CA -0.144 56.148 56.287 0.007 0.000 1.065 432 K CB 1.151 33.689 32.500 0.062 0.000 0.885 432 K HN 0.287 nan 8.250 nan 0.000 0.545 433 I N 3.276 123.782 120.570 -0.107 0.000 2.304 433 I HA 0.195 4.367 4.170 0.004 0.000 0.291 433 I C -2.498 173.591 176.117 -0.047 0.000 1.018 433 I CA -2.489 58.723 61.300 -0.146 0.000 1.260 433 I CB 1.007 38.744 38.000 -0.438 0.000 1.390 433 I HN -0.285 nan 8.210 nan 0.000 0.475 434 P HA 0.010 nan 4.420 nan 0.000 0.276 434 P C 0.733 178.079 177.300 0.077 0.000 1.264 434 P CA -0.068 63.056 63.100 0.040 0.000 0.769 434 P CB 0.881 32.610 31.700 0.049 0.000 0.840 435 V N 1.336 121.297 119.914 0.078 0.000 3.643 435 V HA 0.639 4.761 4.120 0.004 0.000 0.280 435 V C 0.617 176.930 176.094 0.365 0.000 1.351 435 V CA 0.597 63.038 62.300 0.235 0.000 1.073 435 V CB -0.484 31.521 31.823 0.304 0.000 0.863 435 V HN 0.674 nan 8.190 nan 0.000 0.436 436 G N -0.459 108.455 108.800 0.191 0.000 2.368 436 G HA2 0.263 4.225 3.960 0.004 0.000 0.302 436 G HA3 0.263 4.225 3.960 0.004 0.000 0.302 436 G C -1.372 173.614 174.900 0.144 0.000 1.329 436 G CA -0.838 44.477 45.100 0.360 0.000 0.935 436 G HN 0.131 nan 8.290 nan 0.000 0.590 437 F N 0.796 121.002 119.950 0.427 0.000 2.394 437 F HA 0.618 5.148 4.527 0.004 0.000 0.340 437 F C 1.228 177.324 175.800 0.494 0.000 1.105 437 F CA 0.835 59.058 58.000 0.373 0.000 1.124 437 F CB 2.030 41.193 39.000 0.272 0.000 1.145 437 F HN 0.696 nan 8.300 nan 0.000 0.505 438 G N 1.996 111.154 108.800 0.597 0.000 2.568 438 G HA2 0.515 4.477 3.960 0.004 0.000 0.313 438 G HA3 0.515 4.477 3.960 0.004 0.000 0.313 438 G C -1.764 173.363 174.900 0.378 0.000 1.227 438 G CA -0.790 44.615 45.100 0.509 0.000 0.979 438 G HN 0.498 nan 8.290 nan 0.000 0.486 439 K N 0.609 121.105 120.400 0.160 0.000 2.572 439 K HA 0.223 4.545 4.320 0.004 0.000 0.244 439 K C -0.564 175.940 176.600 -0.159 0.000 0.965 439 K CA -0.418 55.732 56.287 -0.229 0.000 0.943 439 K CB 1.299 33.312 32.500 -0.810 0.000 1.154 439 K HN 0.569 nan 8.250 nan 0.000 0.447 440 Q N 3.940 123.666 119.800 -0.124 0.000 2.324 440 Q HA 0.165 4.507 4.340 0.004 0.000 0.257 440 Q C -1.195 174.732 176.000 -0.122 0.000 1.080 440 Q CA -0.197 55.538 55.803 -0.113 0.000 0.907 440 Q CB 0.674 29.373 28.738 -0.065 0.000 1.274 440 Q HN 0.312 nan 8.270 nan 0.000 0.434 441 V N 5.646 125.489 119.914 -0.118 0.000 2.357 441 V HA 0.186 4.308 4.120 0.004 0.000 0.281 441 V C -0.296 175.753 176.094 -0.075 0.000 1.015 441 V CA -0.807 61.433 62.300 -0.100 0.000 0.827 441 V CB 1.062 32.822 31.823 -0.105 0.000 1.018 441 V HN 0.901 nan 8.190 nan 0.000 0.432 442 K N 3.763 124.128 120.400 -0.059 0.000 3.162 442 K HA -0.176 4.146 4.320 0.004 0.000 0.268 442 K C 1.020 177.592 176.600 -0.046 0.000 1.062 442 K CA 1.294 57.555 56.287 -0.044 0.000 0.769 442 K CB -1.427 31.050 32.500 -0.038 0.000 1.274 442 K HN 1.666 nan 8.250 nan 0.000 0.478 443 G N -1.705 107.064 108.800 -0.053 0.000 2.195 443 G HA2 -0.299 3.663 3.960 0.004 0.000 0.246 443 G HA3 -0.299 3.663 3.960 0.004 0.000 0.246 443 G C 0.040 174.895 174.900 -0.075 0.000 0.984 443 G CA 0.634 45.705 45.100 -0.049 0.000 0.633 443 G HN 1.213 nan 8.290 nan 0.000 0.525 444 T N -1.529 112.964 114.554 -0.102 0.000 2.824 444 T HA 0.657 5.009 4.350 0.004 0.000 0.282 444 T C -0.225 174.345 174.700 -0.217 0.000 0.993 444 T CA -0.260 61.749 62.100 -0.152 0.000 0.967 444 T CB 2.398 71.201 68.868 -0.107 0.000 0.960 444 T HN 0.834 nan 8.240 nan 0.000 0.441 445 V N 4.998 124.670 119.914 -0.404 0.000 2.405 445 V HA 0.272 4.394 4.120 0.004 0.000 0.264 445 V C 0.785 176.727 176.094 -0.253 0.000 1.048 445 V CA -0.467 61.572 62.300 -0.435 0.000 0.966 445 V CB 0.015 31.269 31.823 -0.949 0.000 1.015 445 V HN 0.838 nan 8.190 nan 0.000 0.477 446 K N 3.592 123.945 120.400 -0.078 0.000 2.154 446 K HA 0.233 4.555 4.320 0.004 0.000 0.264 446 K C 0.170 176.848 176.600 0.131 0.000 1.008 446 K CA -0.559 55.729 56.287 0.001 0.000 0.937 446 K CB 0.685 33.202 32.500 0.029 0.000 1.002 446 K HN 0.591 nan 8.250 nan 0.000 0.469 447 N N 2.194 120.874 118.700 -0.033 0.000 2.422 447 N HA 0.136 4.878 4.740 0.004 0.000 0.266 447 N C -1.038 174.323 175.510 -0.249 0.000 1.007 447 N CA -0.110 52.958 53.050 0.031 0.000 0.941 447 N CB 0.419 38.872 38.487 -0.056 0.000 1.115 447 N HN 0.409 nan 8.380 nan 0.000 0.492 448 F N 3.097 123.238 119.950 0.319 0.000 2.805 448 F HA 0.290 4.819 4.527 0.003 0.000 0.317 448 F C 0.016 175.950 175.800 0.223 0.000 1.146 448 F CA -0.681 57.480 58.000 0.267 0.000 1.265 448 F CB 0.016 39.247 39.000 0.386 0.000 0.992 448 F HN 0.363 nan 8.300 nan 0.000 0.511 449 F N 4.084 123.948 119.950 -0.143 0.000 2.506 449 F HA 0.355 4.884 4.527 0.003 0.000 0.371 449 F C -2.058 173.548 175.800 -0.324 0.000 1.078 449 F CA -3.459 54.303 58.000 -0.397 0.000 1.195 449 F CB 0.313 38.728 39.000 -0.975 0.000 1.099 449 F HN -0.123 nan 8.300 nan 0.000 0.548 450 P HA -0.057 nan 4.420 nan 0.000 0.261 450 P C 0.083 177.070 177.300 -0.520 0.000 1.173 450 P CA 0.459 63.188 63.100 -0.619 0.000 0.760 450 P CB 0.474 31.720 31.700 -0.757 0.000 0.783 451 K N 2.547 122.781 120.400 -0.276 0.000 2.103 451 K HA -0.120 4.202 4.320 0.004 0.000 0.207 451 K C 2.092 178.601 176.600 -0.152 0.000 1.048 451 K CA 1.702 57.881 56.287 -0.180 0.000 0.930 451 K CB -0.587 31.842 32.500 -0.118 0.000 0.716 451 K HN 0.591 nan 8.250 nan 0.000 0.444 452 G N 0.540 109.240 108.800 -0.167 0.000 2.776 452 G HA2 -0.094 3.869 3.960 0.004 0.000 0.209 452 G HA3 -0.094 3.869 3.960 0.004 0.000 0.209 452 G C 1.141 175.989 174.900 -0.088 0.000 1.145 452 G CA 0.260 45.298 45.100 -0.103 0.000 0.791 452 G HN 0.132 nan 8.290 nan 0.000 0.530 453 L N -0.883 120.227 121.223 -0.188 0.000 2.731 453 L HA 0.323 4.665 4.340 0.004 0.000 0.240 453 L C 1.193 178.234 176.870 0.284 0.000 1.120 453 L CA -0.433 54.377 54.840 -0.051 0.000 0.913 453 L CB 0.295 42.084 42.059 -0.450 0.000 1.213 453 L HN -0.003 nan 8.230 nan 0.000 0.515 454 R N 0.277 120.868 120.500 0.151 0.000 2.734 454 R HA 0.222 4.564 4.340 0.004 0.000 0.266 454 R C -0.714 175.789 176.300 0.337 0.000 1.044 454 R CA 0.065 56.251 56.100 0.142 0.000 1.128 454 R CB 0.423 30.732 30.300 0.016 0.000 1.010 454 R HN -0.163 nan 8.270 nan 0.000 0.461 455 F N 0.000 119.944 119.950 -0.011 0.000 2.286 455 F HA 0.000 4.529 4.527 0.003 0.000 0.279 455 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 455 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 455 F HN 0.000 nan 8.300 nan 0.000 0.574