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 3hx2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA GLGEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 S N -0.101 115.597 115.700 -0.003 0.000 3.320 2 S HA 0.833 5.302 4.470 -0.001 0.000 0.185 2 S C -0.675 173.924 174.600 -0.001 0.000 1.028 2 S CA 0.466 58.666 58.200 0.000 0.000 1.641 2 S CB 0.292 63.493 63.200 0.001 0.000 0.630 2 S HN 1.008 nan 8.310 nan 0.000 0.555 3 S N -0.696 115.002 115.700 -0.003 0.000 2.548 3 S HA 0.298 4.767 4.470 -0.001 0.000 0.278 3 S C 0.123 174.714 174.600 -0.016 0.000 1.150 3 S CA -0.425 57.769 58.200 -0.011 0.000 0.907 3 S CB 1.312 64.503 63.200 -0.015 0.000 1.108 3 S HN 0.604 nan 8.310 nan 0.000 0.459 4 Q N 2.056 121.845 119.800 -0.018 0.000 2.182 4 Q HA -0.209 4.131 4.340 -0.001 0.000 0.213 4 Q C 1.613 177.598 176.000 -0.026 0.000 1.000 4 Q CA 2.880 58.672 55.803 -0.019 0.000 0.889 4 Q CB -0.354 28.372 28.738 -0.019 0.000 0.932 4 Q HN 0.865 nan 8.270 nan 0.000 0.415 5 I N -3.038 117.510 120.570 -0.037 0.000 3.941 5 I HA 0.170 4.340 4.170 -0.001 0.000 0.321 5 I C 0.709 176.789 176.117 -0.061 0.000 1.284 5 I CA -0.405 60.864 61.300 -0.052 0.000 1.226 5 I CB 0.096 38.054 38.000 -0.070 0.000 1.045 5 I HN -0.121 nan 8.210 nan 0.000 0.420 6 R N 3.003 123.476 120.500 -0.046 0.000 2.537 6 R HA 0.068 4.407 4.340 -0.001 0.000 0.281 6 R C -0.342 175.949 176.300 -0.014 0.000 0.988 6 R CA 0.702 56.784 56.100 -0.029 0.000 1.077 6 R CB 0.255 30.563 30.300 0.012 0.000 0.932 6 R HN 0.567 nan 8.270 nan 0.000 0.409 7 Q N 3.740 123.535 119.800 -0.008 0.000 2.380 7 Q HA 0.044 4.383 4.340 -0.001 0.000 0.245 7 Q C -1.199 174.817 176.000 0.027 0.000 0.893 7 Q CA -0.433 55.371 55.803 0.001 0.000 0.922 7 Q CB 0.991 29.716 28.738 -0.022 0.000 1.432 7 Q HN 0.829 nan 8.270 nan 0.000 0.434 8 N N 2.484 121.211 118.700 0.044 0.000 2.754 8 N HA -0.264 4.475 4.740 -0.001 0.000 0.248 8 N C -2.189 173.394 175.510 0.122 0.000 1.093 8 N CA 1.116 54.200 53.050 0.056 0.000 0.699 8 N CB -0.942 37.569 38.487 0.040 0.000 1.016 8 N HN 0.593 nan 8.380 nan 0.000 0.552 9 Y N 0.830 121.103 120.300 -0.046 0.000 2.646 9 Y HA 0.419 4.968 4.550 -0.001 0.000 0.334 9 Y C -0.020 175.853 175.900 -0.044 0.000 1.004 9 Y CA -0.672 57.397 58.100 -0.051 0.000 1.301 9 Y CB 0.191 38.608 38.460 -0.071 0.000 1.093 9 Y HN 0.266 nan 8.280 nan 0.000 0.530 10 S N 1.220 116.770 115.700 -0.249 0.000 2.560 10 S HA -0.021 4.448 4.470 -0.001 0.000 0.284 10 S C 1.410 175.816 174.600 -0.323 0.000 1.327 10 S CA 0.160 58.224 58.200 -0.227 0.000 1.055 10 S CB 1.062 64.159 63.200 -0.171 0.000 0.868 10 S HN 0.810 nan 8.310 nan 0.000 0.506 11 T N -0.873 113.567 114.554 -0.189 0.000 2.977 11 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 11 T C 0.968 175.564 174.700 -0.173 0.000 1.105 11 T CA 1.312 63.313 62.100 -0.165 0.000 1.116 11 T CB -0.496 68.317 68.868 -0.092 0.000 0.878 11 T HN 0.645 nan 8.240 nan 0.000 0.509 12 D N 1.245 121.544 120.400 -0.169 0.000 2.085 12 D HA -0.032 4.608 4.640 -0.001 0.000 0.199 12 D C 2.423 178.618 176.300 -0.174 0.000 0.981 12 D CA 1.045 54.963 54.000 -0.137 0.000 0.834 12 D CB -0.454 40.281 40.800 -0.107 0.000 0.992 12 D HN 0.296 nan 8.370 nan 0.000 0.457 13 V N 1.720 121.483 119.914 -0.252 0.000 2.231 13 V HA -0.299 3.821 4.120 -0.001 0.000 0.250 13 V C 2.582 178.493 176.094 -0.305 0.000 1.058 13 V CA 2.294 64.419 62.300 -0.291 0.000 1.022 13 V CB -0.672 30.884 31.823 -0.443 0.000 0.640 13 V HN 0.295 nan 8.190 nan 0.000 0.445 14 E N 0.272 120.178 120.200 -0.491 0.000 2.114 14 E HA -0.313 4.037 4.350 -0.001 0.000 0.199 14 E C 2.072 178.609 176.600 -0.104 0.000 1.008 14 E CA 1.913 58.170 56.400 -0.237 0.000 0.810 14 E CB -0.277 29.317 29.700 -0.175 0.000 0.739 14 E HN 0.593 nan 8.360 nan 0.000 0.456 15 A N 0.675 123.425 122.820 -0.117 0.000 1.970 15 A HA 0.122 4.441 4.320 -0.001 0.000 0.216 15 A C 2.326 179.874 177.584 -0.059 0.000 1.170 15 A CA 1.321 53.311 52.037 -0.079 0.000 0.645 15 A CB -0.484 18.471 19.000 -0.074 0.000 0.816 15 A HN 0.433 nan 8.150 nan 0.000 0.447 16 A N -0.327 122.455 122.820 -0.064 0.000 1.873 16 A HA 0.012 4.331 4.320 -0.001 0.000 0.215 16 A C 2.207 179.785 177.584 -0.010 0.000 1.186 16 A CA 1.712 53.728 52.037 -0.035 0.000 0.616 16 A CB -0.969 18.007 19.000 -0.040 0.000 0.823 16 A HN 0.330 nan 8.150 nan 0.000 0.442 17 V N 0.974 120.882 119.914 -0.010 0.000 2.255 17 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 17 V C 2.258 178.363 176.094 0.018 0.000 1.051 17 V CA 2.356 64.670 62.300 0.023 0.000 1.018 17 V CB -1.068 30.784 31.823 0.048 0.000 0.641 17 V HN 0.560 nan 8.190 nan 0.000 0.445 18 N N -0.383 118.302 118.700 -0.025 0.000 2.430 18 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 18 N C 1.982 177.472 175.510 -0.034 0.000 1.032 18 N CA 1.524 54.532 53.050 -0.071 0.000 0.893 18 N CB -0.249 38.164 38.487 -0.124 0.000 0.957 18 N HN 0.461 nan 8.380 nan 0.000 0.442 19 S N -0.515 115.182 115.700 -0.004 0.000 2.404 19 S HA 0.096 4.565 4.470 -0.001 0.000 0.223 19 S C 1.680 176.314 174.600 0.057 0.000 1.040 19 S CA -0.050 58.159 58.200 0.014 0.000 0.957 19 S CB -0.211 62.991 63.200 0.002 0.000 0.826 19 S HN 0.169 nan 8.310 nan 0.000 0.491 20 L N 2.171 123.443 121.223 0.081 0.000 2.042 20 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 20 L C 2.293 179.328 176.870 0.276 0.000 1.076 20 L CA 1.577 56.510 54.840 0.156 0.000 0.749 20 L CB -0.941 41.216 42.059 0.163 0.000 0.893 20 L HN 0.200 nan 8.230 nan 0.000 0.432 21 V N 0.229 120.275 119.914 0.220 0.000 2.282 21 V HA -0.362 3.757 4.120 -0.001 0.000 0.249 21 V C 2.540 178.757 176.094 0.205 0.000 1.057 21 V CA 2.185 64.633 62.300 0.245 0.000 1.032 21 V CB -0.859 31.054 31.823 0.150 0.000 0.645 21 V HN 0.650 nan 8.190 nan 0.000 0.447 22 N N -0.178 118.602 118.700 0.133 0.000 2.188 22 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 22 N C 1.869 177.443 175.510 0.107 0.000 1.018 22 N CA 1.367 54.478 53.050 0.101 0.000 0.858 22 N CB -0.046 38.482 38.487 0.068 0.000 0.989 22 N HN 0.391 nan 8.380 nan 0.000 0.426 23 L N 0.646 121.934 121.223 0.108 0.000 2.017 23 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 23 L C 1.898 178.812 176.870 0.072 0.000 1.073 23 L CA 1.597 56.467 54.840 0.051 0.000 0.745 23 L CB -1.122 40.933 42.059 -0.007 0.000 0.894 23 L HN 0.152 nan 8.230 nan 0.000 0.432 24 Y N -0.844 119.555 120.300 0.164 0.000 2.145 24 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 24 Y C 2.437 178.512 175.900 0.293 0.000 1.145 24 Y CA 1.680 59.936 58.100 0.260 0.000 1.148 24 Y CB -0.230 38.452 38.460 0.371 0.000 0.981 24 Y HN 0.119 nan 8.280 nan 0.000 0.507 25 L N -0.142 121.279 121.223 0.330 0.000 2.129 25 L HA -0.318 4.021 4.340 -0.001 0.000 0.212 25 L C 2.545 179.524 176.870 0.182 0.000 1.087 25 L CA 1.706 56.611 54.840 0.108 0.000 0.757 25 L CB -0.436 41.527 42.059 -0.160 0.000 0.896 25 L HN 0.341 nan 8.230 nan 0.000 0.434 26 Q N -0.636 119.262 119.800 0.164 0.000 2.137 26 Q HA -0.154 4.186 4.340 -0.001 0.000 0.198 26 Q C 2.321 178.405 176.000 0.138 0.000 0.960 26 Q CA 1.181 57.083 55.803 0.166 0.000 0.847 26 Q CB 0.003 28.805 28.738 0.105 0.000 0.915 26 Q HN 0.516 nan 8.270 nan 0.000 0.448 27 A N 0.334 123.208 122.820 0.090 0.000 1.883 27 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 27 A C 2.199 179.799 177.584 0.026 0.000 1.186 27 A CA 1.900 53.915 52.037 -0.036 0.000 0.624 27 A CB -1.149 17.845 19.000 -0.009 0.000 0.822 27 A HN 0.465 nan 8.150 nan 0.000 0.444 28 S N -1.889 113.972 115.700 0.268 0.000 2.365 28 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 28 S C 1.960 176.757 174.600 0.329 0.000 1.039 28 S CA 1.904 60.317 58.200 0.355 0.000 1.033 28 S CB -0.562 62.904 63.200 0.443 0.000 0.887 28 S HN 0.620 nan 8.310 nan 0.000 0.447 29 Y N 2.399 122.775 120.300 0.126 0.000 2.274 29 Y HA -0.027 4.522 4.550 -0.001 0.000 0.290 29 Y C 2.562 178.492 175.900 0.050 0.000 1.145 29 Y CA 1.642 59.798 58.100 0.094 0.000 1.203 29 Y CB -1.175 37.329 38.460 0.073 0.000 0.984 29 Y HN 0.314 nan 8.280 nan 0.000 0.533 30 T N -0.325 114.224 114.554 -0.008 0.000 2.701 30 T HA -0.198 4.151 4.350 -0.001 0.000 0.263 30 T C 1.595 176.102 174.700 -0.321 0.000 1.040 30 T CA 1.842 63.798 62.100 -0.241 0.000 1.147 30 T CB -0.679 67.946 68.868 -0.404 0.000 0.865 30 T HN 0.255 nan 8.240 nan 0.000 0.426 31 Y N 1.289 121.480 120.300 -0.181 0.000 2.165 31 Y HA -0.051 4.498 4.550 -0.001 0.000 0.286 31 Y C 2.268 178.144 175.900 -0.040 0.000 1.155 31 Y CA 0.107 58.088 58.100 -0.199 0.000 1.164 31 Y CB -1.138 37.276 38.460 -0.076 0.000 0.978 31 Y HN 0.105 nan 8.280 nan 0.000 0.513 32 L N -0.835 120.541 121.223 0.255 0.000 2.081 32 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 32 L C 2.499 179.562 176.870 0.320 0.000 1.080 32 L CA 2.248 57.282 54.840 0.324 0.000 0.754 32 L CB -1.039 41.241 42.059 0.367 0.000 0.893 32 L HN 0.173 nan 8.230 nan 0.000 0.433 33 S N -1.259 114.530 115.700 0.147 0.000 2.371 33 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 33 S C 2.002 176.694 174.600 0.154 0.000 1.029 33 S CA 1.155 59.465 58.200 0.183 0.000 0.978 33 S CB -0.332 62.970 63.200 0.170 0.000 0.833 33 S HN 0.498 nan 8.310 nan 0.000 0.466 34 L N 0.955 122.021 121.223 -0.262 0.000 2.017 34 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 34 L C 2.772 179.825 176.870 0.305 0.000 1.073 34 L CA 1.302 55.889 54.840 -0.422 0.000 0.745 34 L CB -1.109 40.406 42.059 -0.908 0.000 0.894 34 L HN 0.481 nan 8.230 nan 0.000 0.432 35 G N -0.167 108.816 108.800 0.304 0.000 2.553 35 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 35 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 35 G C 1.271 176.238 174.900 0.111 0.000 1.195 35 G CA 0.907 46.165 45.100 0.263 0.000 0.779 35 G HN 0.260 nan 8.290 nan 0.000 0.577 36 F N -0.562 119.527 119.950 0.231 0.000 2.546 36 F HA 0.117 4.643 4.527 -0.001 0.000 0.298 36 F C 2.112 178.020 175.800 0.180 0.000 1.120 36 F CA 0.389 58.501 58.000 0.187 0.000 1.456 36 F CB -0.268 38.823 39.000 0.152 0.000 1.088 36 F HN 0.269 nan 8.300 nan 0.000 0.572 37 Y N -0.621 119.806 120.300 0.212 0.000 2.220 37 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 37 Y C 1.674 177.535 175.900 -0.065 0.000 1.129 37 Y CA 1.346 59.492 58.100 0.077 0.000 1.161 37 Y CB -0.738 37.779 38.460 0.096 0.000 0.997 37 Y HN -0.014 nan 8.280 nan 0.000 0.522 38 F N 0.190 120.147 119.950 0.012 0.000 2.802 38 F HA 0.023 4.549 4.527 -0.001 0.000 0.300 38 F C 1.694 177.435 175.800 -0.099 0.000 1.168 38 F CA 1.191 59.144 58.000 -0.078 0.000 1.433 38 F CB -0.267 38.789 39.000 0.093 0.000 1.115 38 F HN 0.145 nan 8.300 nan 0.000 0.582 39 D N -0.305 120.112 120.400 0.028 0.000 2.350 39 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 39 D C 0.773 177.069 176.300 -0.007 0.000 1.031 39 D CA 0.094 54.092 54.000 -0.004 0.000 0.861 39 D CB 0.216 40.974 40.800 -0.070 0.000 0.926 39 D HN 0.005 nan 8.370 nan 0.000 0.520 40 R N 1.047 121.508 120.500 -0.065 0.000 2.698 40 R HA 0.008 4.348 4.340 -0.001 0.000 0.266 40 R C 1.407 177.676 176.300 -0.053 0.000 1.026 40 R CA 0.664 56.725 56.100 -0.066 0.000 1.102 40 R CB 0.448 30.650 30.300 -0.164 0.000 0.978 40 R HN 0.325 nan 8.270 nan 0.000 0.436 41 D N 1.981 122.369 120.400 -0.020 0.000 2.263 41 D HA -0.182 4.457 4.640 -0.001 0.000 0.208 41 D C 0.408 176.695 176.300 -0.022 0.000 0.971 41 D CA 1.277 55.270 54.000 -0.012 0.000 0.867 41 D CB 0.019 40.820 40.800 0.002 0.000 0.929 41 D HN 0.620 nan 8.370 nan 0.000 0.492 42 D N 0.348 120.724 120.400 -0.040 0.000 2.340 42 D HA -0.028 4.611 4.640 -0.001 0.000 0.220 42 D C 1.824 178.090 176.300 -0.057 0.000 1.039 42 D CA -0.042 53.936 54.000 -0.036 0.000 0.866 42 D CB 0.334 41.120 40.800 -0.025 0.000 0.913 42 D HN 0.265 nan 8.370 nan 0.000 0.523 43 V N 0.317 120.168 119.914 -0.105 0.000 2.840 43 V HA 0.375 4.494 4.120 -0.001 0.000 0.234 43 V C 0.973 177.060 176.094 -0.011 0.000 1.159 43 V CA 0.391 62.624 62.300 -0.112 0.000 1.194 43 V CB -0.627 30.977 31.823 -0.365 0.000 0.971 43 V HN 0.351 nan 8.190 nan 0.000 0.494 44 A N 0.923 123.735 122.820 -0.015 0.000 2.303 44 A HA -0.193 4.126 4.320 -0.001 0.000 0.286 44 A C -0.172 177.442 177.584 0.049 0.000 1.429 44 A CA 0.803 52.851 52.037 0.019 0.000 0.738 44 A CB -1.928 17.076 19.000 0.006 0.000 1.149 44 A HN 0.491 nan 8.150 nan 0.000 0.364 45 L N 0.763 122.044 121.223 0.096 0.000 2.470 45 L HA 0.267 4.607 4.340 -0.001 0.000 0.253 45 L C 1.461 178.337 176.870 0.010 0.000 1.163 45 L CA -0.100 54.773 54.840 0.055 0.000 0.932 45 L CB 1.111 43.219 42.059 0.082 0.000 1.213 45 L HN 0.726 nan 8.230 nan 0.000 0.485 46 E N 1.922 122.116 120.200 -0.009 0.000 2.130 46 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 46 E C 1.763 178.338 176.600 -0.042 0.000 0.998 46 E CA 1.861 58.248 56.400 -0.021 0.000 0.806 46 E CB 0.336 30.016 29.700 -0.034 0.000 0.738 46 E HN 0.832 nan 8.360 nan 0.000 0.459 47 G N 0.680 109.428 108.800 -0.086 0.000 2.446 47 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 47 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 47 G C 1.703 176.491 174.900 -0.187 0.000 1.168 47 G CA 1.101 46.130 45.100 -0.120 0.000 0.771 47 G HN 0.248 nan 8.290 nan 0.000 0.551 48 V N 0.654 120.378 119.914 -0.318 0.000 2.307 48 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 48 V C 2.988 178.808 176.094 -0.457 0.000 1.045 48 V CA 2.158 64.097 62.300 -0.602 0.000 1.024 48 V CB -0.489 30.760 31.823 -0.956 0.000 0.651 48 V HN 0.468 nan 8.190 nan 0.000 0.449 49 S N -1.301 114.305 115.700 -0.157 0.000 2.400 49 S HA -0.277 4.192 4.470 -0.001 0.000 0.232 49 S C 2.100 176.685 174.600 -0.025 0.000 1.025 49 S CA 1.739 59.958 58.200 0.033 0.000 0.993 49 S CB -0.514 62.728 63.200 0.070 0.000 0.808 49 S HN 0.776 nan 8.310 nan 0.000 0.478 50 H N -0.784 118.217 119.070 -0.115 0.000 2.363 50 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 50 H C 2.022 177.287 175.328 -0.104 0.000 1.074 50 H CA 1.595 57.585 56.048 -0.096 0.000 1.354 50 H CB -0.445 29.268 29.762 -0.082 0.000 1.397 50 H HN 0.567 nan 8.280 nan 0.000 0.516 51 F N 0.885 120.632 119.950 -0.338 0.000 2.095 51 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 51 F C 1.995 177.537 175.800 -0.431 0.000 1.104 51 F CA 1.633 59.365 58.000 -0.447 0.000 1.232 51 F CB -0.957 37.663 39.000 -0.634 0.000 0.987 51 F HN 0.064 nan 8.300 nan 0.000 0.475 52 F N 0.215 119.994 119.950 -0.286 0.000 2.146 52 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 52 F C 2.558 178.129 175.800 -0.381 0.000 1.096 52 F CA 0.967 58.725 58.000 -0.404 0.000 1.275 52 F CB -0.492 38.459 39.000 -0.081 0.000 1.008 52 F HN -0.220 nan 8.300 nan 0.000 0.480 53 R N 0.469 120.912 120.500 -0.094 0.000 2.159 53 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 53 R C 1.829 177.997 176.300 -0.220 0.000 1.131 53 R CA 1.400 57.432 56.100 -0.113 0.000 0.982 53 R CB -0.385 29.842 30.300 -0.121 0.000 0.868 53 R HN 0.451 nan 8.270 nan 0.000 0.453 54 E N 0.449 120.420 120.200 -0.381 0.000 2.107 54 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 54 E C 1.986 178.383 176.600 -0.339 0.000 0.982 54 E CA 0.711 56.891 56.400 -0.366 0.000 0.809 54 E CB 0.031 29.480 29.700 -0.419 0.000 0.756 54 E HN 0.281 nan 8.360 nan 0.000 0.459 55 L N 0.665 121.589 121.223 -0.500 0.000 2.093 55 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 55 L C 2.573 179.251 176.870 -0.320 0.000 1.085 55 L CA 0.847 55.329 54.840 -0.596 0.000 0.755 55 L CB -0.391 40.936 42.059 -1.220 0.000 0.904 55 L HN 0.141 nan 8.230 nan 0.000 0.435 56 A N -0.249 122.468 122.820 -0.171 0.000 1.908 56 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 56 A C 2.159 179.775 177.584 0.053 0.000 1.181 56 A CA 2.025 54.132 52.037 0.117 0.000 0.627 56 A CB -0.423 18.674 19.000 0.162 0.000 0.818 56 A HN 0.340 nan 8.150 nan 0.000 0.445 57 E N -0.066 120.108 120.200 -0.044 0.000 2.208 57 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 57 E C 1.922 178.457 176.600 -0.108 0.000 0.988 57 E CA 1.083 57.439 56.400 -0.072 0.000 0.828 57 E CB -0.178 29.472 29.700 -0.084 0.000 0.763 57 E HN 0.725 nan 8.360 nan 0.000 0.478 58 E N -0.101 120.033 120.200 -0.109 0.000 2.150 58 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 58 E C 1.692 178.253 176.600 -0.065 0.000 0.985 58 E CA 0.706 57.042 56.400 -0.107 0.000 0.814 58 E CB 0.109 29.743 29.700 -0.111 0.000 0.752 58 E HN 0.025 nan 8.360 nan 0.000 0.466 59 K N 0.819 121.244 120.400 0.041 0.000 2.031 59 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 59 K C 2.031 178.548 176.600 -0.138 0.000 1.049 59 K CA 0.812 57.208 56.287 0.181 0.000 0.939 59 K CB -0.478 32.269 32.500 0.411 0.000 0.717 59 K HN 0.048 nan 8.250 nan 0.000 0.438 60 R N 1.563 121.861 120.500 -0.338 0.000 2.117 60 R HA -0.162 4.178 4.340 -0.001 0.000 0.243 60 R C 1.871 177.645 176.300 -0.876 0.000 1.143 60 R CA 1.715 57.177 56.100 -1.063 0.000 0.968 60 R CB -0.022 29.971 30.300 -0.512 0.000 0.863 60 R HN 0.283 nan 8.270 nan 0.000 0.444 61 E N -0.981 118.962 120.200 -0.429 0.000 2.077 61 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 61 E C 1.904 178.318 176.600 -0.310 0.000 0.989 61 E CA 1.166 57.380 56.400 -0.309 0.000 0.800 61 E CB -0.240 29.320 29.700 -0.233 0.000 0.746 61 E HN 0.602 nan 8.360 nan 0.000 0.452 62 G N 1.031 109.619 108.800 -0.353 0.000 2.459 62 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 62 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 62 G C 1.503 176.305 174.900 -0.163 0.000 1.183 62 G CA 1.337 46.210 45.100 -0.380 0.000 0.776 62 G HN 0.414 nan 8.290 nan 0.000 0.552 63 Y N 0.321 120.528 120.300 -0.155 0.000 2.242 63 Y HA 0.169 4.718 4.550 -0.001 0.000 0.291 63 Y C 2.344 178.293 175.900 0.082 0.000 1.137 63 Y CA 1.159 59.269 58.100 0.018 0.000 1.181 63 Y CB -0.815 37.725 38.460 0.134 0.000 0.989 63 Y HN 0.302 nan 8.280 nan 0.000 0.527 64 E N 0.523 120.814 120.200 0.153 0.000 2.077 64 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 64 E C 2.383 179.061 176.600 0.131 0.000 0.989 64 E CA 1.195 57.688 56.400 0.156 0.000 0.800 64 E CB -0.169 29.525 29.700 -0.010 0.000 0.746 64 E HN 0.460 nan 8.360 nan 0.000 0.452 65 R N 0.256 120.812 120.500 0.093 0.000 2.096 65 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 65 R C 2.217 178.735 176.300 0.363 0.000 1.127 65 R CA 0.929 57.131 56.100 0.170 0.000 0.968 65 R CB -0.085 30.254 30.300 0.065 0.000 0.861 65 R HN 0.188 nan 8.270 nan 0.000 0.440 66 L N 0.280 121.724 121.223 0.369 0.000 2.005 66 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 66 L C 2.371 179.323 176.870 0.137 0.000 1.072 66 L CA 1.100 56.110 54.840 0.283 0.000 0.744 66 L CB -0.364 41.838 42.059 0.239 0.000 0.895 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 L N -0.148 121.180 121.223 0.176 0.000 2.127 67 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 67 L C 2.703 179.622 176.870 0.082 0.000 1.089 67 L CA 1.299 56.223 54.840 0.140 0.000 0.757 67 L CB -0.464 41.734 42.059 0.230 0.000 0.899 67 L HN 0.276 nan 8.230 nan 0.000 0.434 68 K N -0.063 120.390 120.400 0.089 0.000 2.062 68 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 68 K C 2.227 178.819 176.600 -0.014 0.000 1.051 68 K CA 1.128 57.445 56.287 0.049 0.000 0.941 68 K CB -0.026 32.515 32.500 0.069 0.000 0.719 68 K HN 0.179 nan 8.250 nan 0.000 0.440 69 M N 1.171 120.735 119.600 -0.061 0.000 2.175 69 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 69 M C 2.034 178.178 176.300 -0.260 0.000 1.063 69 M CA 1.661 56.809 55.300 -0.253 0.000 1.119 69 M CB -0.296 31.844 32.600 -0.768 0.000 1.377 69 M HN 0.140 nan 8.290 nan 0.000 0.415 70 Q N 1.266 120.969 119.800 -0.161 0.000 2.014 70 Q HA -0.217 4.122 4.340 -0.001 0.000 0.207 70 Q C 1.429 177.326 176.000 -0.172 0.000 0.993 70 Q CA 2.824 58.550 55.803 -0.129 0.000 0.850 70 Q CB -0.357 28.361 28.738 -0.034 0.000 0.916 70 Q HN 0.567 nan 8.270 nan 0.000 0.417 71 N N -0.453 118.185 118.700 -0.104 0.000 2.309 71 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 71 N C 1.495 176.923 175.510 -0.137 0.000 1.018 71 N CA 0.971 53.965 53.050 -0.095 0.000 0.876 71 N CB -0.112 38.351 38.487 -0.041 0.000 0.972 71 N HN 0.302 nan 8.380 nan 0.000 0.434 72 Q N 0.232 119.935 119.800 -0.162 0.000 2.119 72 Q HA 0.011 4.351 4.340 -0.001 0.000 0.201 72 Q C 1.630 177.459 176.000 -0.285 0.000 0.972 72 Q CA 0.987 56.686 55.803 -0.174 0.000 0.847 72 Q CB 0.038 28.694 28.738 -0.136 0.000 0.903 72 Q HN 0.307 nan 8.270 nan 0.000 0.433 73 R N -1.231 119.001 120.500 -0.446 0.000 2.093 73 R HA 0.016 4.356 4.340 -0.001 0.000 0.224 73 R C 1.629 177.637 176.300 -0.487 0.000 1.101 73 R CA 1.149 56.838 56.100 -0.686 0.000 0.979 73 R CB -0.176 29.241 30.300 -1.471 0.000 0.877 73 R HN 0.465 nan 8.270 nan 0.000 0.441 74 G N -1.273 107.330 108.800 -0.329 0.000 2.367 74 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.181 74 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.181 74 G C 0.593 175.463 174.900 -0.051 0.000 1.000 74 G CA -0.170 44.844 45.100 -0.143 0.000 0.693 74 G HN 0.627 nan 8.290 nan 0.000 0.480 75 G N -0.133 108.642 108.800 -0.041 0.000 2.750 75 G HA2 0.450 4.409 3.960 -0.001 0.000 0.250 75 G HA3 0.450 4.409 3.960 -0.001 0.000 0.250 75 G C -0.173 174.740 174.900 0.022 0.000 1.230 75 G CA -0.063 45.111 45.100 0.124 0.000 0.883 75 G HN 0.365 nan 8.290 nan 0.000 0.573 76 R N -0.444 120.063 120.500 0.012 0.000 2.514 76 R HA 0.513 4.852 4.340 -0.001 0.000 0.296 76 R C -0.076 176.176 176.300 -0.081 0.000 1.012 76 R CA -0.685 55.397 56.100 -0.029 0.000 0.897 76 R CB 1.493 31.779 30.300 -0.024 0.000 1.184 76 R HN 0.696 nan 8.270 nan 0.000 0.440 77 A N 4.079 126.824 122.820 -0.125 0.000 2.425 77 A HA 0.561 4.880 4.320 -0.001 0.000 0.249 77 A C -0.291 177.049 177.584 -0.407 0.000 1.084 77 A CA -0.032 51.820 52.037 -0.307 0.000 0.781 77 A CB 0.390 19.180 19.000 -0.348 0.000 1.019 77 A HN 0.606 nan 8.150 nan 0.000 0.490 78 L N 1.617 122.497 121.223 -0.571 0.000 2.436 78 L HA 0.542 4.882 4.340 -0.001 0.000 0.268 78 L C -1.393 175.113 176.870 -0.608 0.000 0.974 78 L CA -0.253 54.334 54.840 -0.422 0.000 0.826 78 L CB 1.959 43.900 42.059 -0.197 0.000 1.291 78 L HN 0.682 nan 8.230 nan 0.000 0.406 79 F N 1.384 121.322 119.950 -0.020 0.000 2.480 79 F HA 0.587 5.113 4.527 -0.001 0.000 0.329 79 F C 0.211 175.994 175.800 -0.028 0.000 1.091 79 F CA -0.655 57.326 58.000 -0.032 0.000 0.972 79 F CB 1.735 40.706 39.000 -0.048 0.000 1.150 79 F HN 0.321 nan 8.300 nan 0.000 0.467 80 Q N 0.867 120.756 119.800 0.149 0.000 2.351 80 Q HA 0.308 4.647 4.340 -0.001 0.000 0.273 80 Q C -1.062 174.980 176.000 0.071 0.000 1.077 80 Q CA -1.083 54.767 55.803 0.079 0.000 0.843 80 Q CB 1.745 30.508 28.738 0.042 0.000 1.367 80 Q HN 0.550 nan 8.270 nan 0.000 0.449 81 D N 0.704 121.129 120.400 0.042 0.000 2.474 81 D HA 0.008 4.647 4.640 -0.001 0.000 0.232 81 D C -0.190 176.126 176.300 0.027 0.000 1.177 81 D CA 0.795 54.809 54.000 0.024 0.000 0.876 81 D CB 0.441 41.255 40.800 0.023 0.000 1.208 81 D HN 0.274 nan 8.370 nan 0.000 0.464 82 I N 1.661 122.236 120.570 0.009 0.000 2.328 82 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 82 I C 0.622 176.802 176.117 0.104 0.000 1.012 82 I CA -0.792 60.526 61.300 0.030 0.000 1.195 82 I CB 0.993 38.959 38.000 -0.057 0.000 1.350 82 I HN 0.136 nan 8.210 nan 0.000 0.464 83 K N 8.042 128.514 120.400 0.119 0.000 2.447 83 K HA 0.067 4.386 4.320 -0.001 0.000 0.281 83 K C 0.326 177.053 176.600 0.211 0.000 1.031 83 K CA -0.366 55.998 56.287 0.128 0.000 1.019 83 K CB 0.647 33.193 32.500 0.076 0.000 0.918 83 K HN 0.572 nan 8.250 nan 0.000 0.476 84 K N 4.282 124.795 120.400 0.188 0.000 2.397 84 K HA 0.088 4.407 4.320 -0.001 0.000 0.265 84 K C -2.394 174.185 176.600 -0.034 0.000 0.982 84 K CA -1.085 55.266 56.287 0.106 0.000 0.931 84 K CB -0.096 32.439 32.500 0.058 0.000 0.943 84 K HN 0.276 nan 8.250 nan 0.000 0.501 85 P HA -0.033 nan 4.420 nan 0.000 0.269 85 P C -0.065 177.213 177.300 -0.037 0.000 1.215 85 P CA 0.081 63.155 63.100 -0.044 0.000 0.780 85 P CB 0.847 32.567 31.700 0.032 0.000 0.898 86 A N 2.223 125.041 122.820 -0.002 0.000 2.024 86 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 86 A C 0.780 178.191 177.584 -0.289 0.000 1.164 86 A CA 1.561 53.534 52.037 -0.106 0.000 0.643 86 A CB -0.401 18.564 19.000 -0.058 0.000 0.806 86 A HN 0.548 nan 8.150 nan 0.000 0.451 87 E N -1.631 118.236 120.200 -0.554 0.000 2.392 87 E HA 0.355 4.704 4.350 -0.001 0.000 0.269 87 E C -0.944 175.226 176.600 -0.716 0.000 0.924 87 E CA -0.597 55.298 56.400 -0.842 0.000 0.784 87 E CB 1.137 29.924 29.700 -1.521 0.000 1.292 87 E HN 0.115 nan 8.360 nan 0.000 0.447 88 D N 0.289 120.339 120.400 -0.583 0.000 2.423 88 D HA 0.113 4.752 4.640 -0.001 0.000 0.212 88 D C -0.451 175.614 176.300 -0.393 0.000 1.060 88 D CA 0.618 54.419 54.000 -0.331 0.000 0.872 88 D CB 0.902 41.591 40.800 -0.185 0.000 1.012 88 D HN 0.297 nan 8.370 nan 0.000 0.503 89 E N -0.549 119.235 120.200 -0.693 0.000 2.263 89 E HA 0.227 4.577 4.350 -0.001 0.000 0.268 89 E C -0.577 175.327 176.600 -1.161 0.000 0.884 89 E CA -0.573 55.358 56.400 -0.781 0.000 0.766 89 E CB 1.617 31.130 29.700 -0.312 0.000 1.196 89 E HN 0.016 nan 8.360 nan 0.000 0.416 90 W N 2.405 122.926 121.300 -1.298 0.000 3.330 90 W HA 0.294 4.953 4.660 -0.001 0.000 0.348 90 W C 1.249 177.525 176.519 -0.404 0.000 1.205 90 W CA 0.344 57.253 57.345 -0.726 0.000 1.841 90 W CB 0.219 29.334 29.460 -0.574 0.000 1.084 90 W HN 0.957 nan 8.180 nan 0.000 0.665 91 G N 1.495 110.144 108.800 -0.252 0.000 2.583 91 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.292 91 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.292 91 G C 0.500 175.556 174.900 0.260 0.000 1.203 91 G CA 0.248 45.385 45.100 0.063 0.000 0.987 91 G HN 0.120 nan 8.290 nan 0.000 0.554 92 K N 0.307 120.857 120.400 0.250 0.000 2.090 92 K HA 0.473 4.793 4.320 -0.001 0.000 0.249 92 K C 1.865 178.722 176.600 0.428 0.000 0.995 92 K CA 0.073 56.548 56.287 0.313 0.000 0.914 92 K CB 0.732 33.354 32.500 0.204 0.000 1.057 92 K HN 0.508 nan 8.250 nan 0.000 0.462 93 T N 1.990 116.800 114.554 0.428 0.000 2.624 93 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 93 T C -1.122 173.736 174.700 0.262 0.000 1.041 93 T CA 1.617 63.927 62.100 0.350 0.000 1.159 93 T CB -0.941 67.996 68.868 0.116 0.000 0.863 93 T HN 0.485 nan 8.240 nan 0.000 0.434 94 P HA -0.049 nan 4.420 nan 0.000 0.218 94 P C 1.072 178.487 177.300 0.191 0.000 1.148 94 P CA 1.033 64.232 63.100 0.166 0.000 0.822 94 P CB -0.087 31.699 31.700 0.143 0.000 0.784 95 D N -0.290 120.238 120.400 0.214 0.000 2.084 95 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 95 D C 2.060 178.516 176.300 0.260 0.000 0.985 95 D CA 1.628 55.749 54.000 0.201 0.000 0.826 95 D CB -0.980 39.926 40.800 0.177 0.000 0.978 95 D HN 0.051 nan 8.370 nan 0.000 0.456 96 A N 0.989 124.033 122.820 0.373 0.000 1.940 96 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 96 A C 2.164 179.953 177.584 0.342 0.000 1.176 96 A CA 1.919 54.204 52.037 0.413 0.000 0.631 96 A CB -0.547 18.888 19.000 0.724 0.000 0.814 96 A HN 0.148 nan 8.150 nan 0.000 0.446 97 M N -0.403 119.422 119.600 0.376 0.000 2.229 97 M HA -0.037 4.442 4.480 -0.001 0.000 0.264 97 M C 1.751 178.201 176.300 0.249 0.000 1.063 97 M CA 1.680 57.189 55.300 0.348 0.000 1.114 97 M CB -0.400 32.335 32.600 0.226 0.000 1.387 97 M HN 0.376 nan 8.290 nan 0.000 0.420 98 K N -0.699 119.818 120.400 0.196 0.000 2.025 98 K HA 0.013 4.332 4.320 -0.001 0.000 0.207 98 K C 1.976 178.656 176.600 0.133 0.000 1.049 98 K CA 1.314 57.688 56.287 0.144 0.000 0.933 98 K CB -0.377 32.193 32.500 0.117 0.000 0.714 98 K HN 0.404 nan 8.250 nan 0.000 0.438 99 A N 1.335 124.244 122.820 0.148 0.000 1.940 99 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 99 A C 2.312 179.934 177.584 0.062 0.000 1.176 99 A CA 1.986 54.098 52.037 0.126 0.000 0.631 99 A CB -0.708 18.428 19.000 0.227 0.000 0.814 99 A HN 0.357 nan 8.150 nan 0.000 0.446 100 A N -0.767 122.103 122.820 0.084 0.000 1.898 100 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 100 A C 2.204 179.897 177.584 0.183 0.000 1.181 100 A CA 2.036 54.155 52.037 0.136 0.000 0.620 100 A CB -0.481 18.726 19.000 0.345 0.000 0.819 100 A HN 0.680 nan 8.150 nan 0.000 0.442 101 M N 0.124 119.833 119.600 0.183 0.000 2.229 101 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 101 M C 1.991 178.350 176.300 0.098 0.000 1.063 101 M CA 1.817 57.208 55.300 0.152 0.000 1.114 101 M CB -0.324 32.361 32.600 0.140 0.000 1.387 101 M HN 0.316 nan 8.290 nan 0.000 0.420 102 A N 0.241 123.107 122.820 0.077 0.000 1.854 102 A HA -0.052 4.268 4.320 -0.001 0.000 0.214 102 A C 2.073 179.673 177.584 0.026 0.000 1.192 102 A CA 1.568 53.633 52.037 0.047 0.000 0.611 102 A CB -1.213 17.812 19.000 0.043 0.000 0.832 102 A HN 0.589 nan 8.150 nan 0.000 0.442 103 L N -0.136 121.090 121.223 0.005 0.000 2.127 103 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 103 L C 1.982 178.843 176.870 -0.015 0.000 1.089 103 L CA 2.255 57.068 54.840 -0.045 0.000 0.757 103 L CB -0.534 41.434 42.059 -0.151 0.000 0.899 103 L HN 0.358 nan 8.230 nan 0.000 0.434 104 E N -0.142 120.088 120.200 0.049 0.000 2.112 104 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 104 E C 2.181 178.811 176.600 0.050 0.000 0.979 104 E CA 0.854 57.299 56.400 0.076 0.000 0.814 104 E CB -0.116 29.664 29.700 0.133 0.000 0.762 104 E HN 0.571 nan 8.360 nan 0.000 0.460 105 K N 0.950 121.376 120.400 0.044 0.000 2.097 105 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 105 K C 2.200 178.810 176.600 0.017 0.000 1.050 105 K CA 0.992 57.299 56.287 0.034 0.000 0.938 105 K CB -0.024 32.496 32.500 0.033 0.000 0.718 105 K HN -0.048 nan 8.250 nan 0.000 0.442 106 K N 1.418 121.819 120.400 0.002 0.000 2.009 106 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 106 K C 2.070 178.652 176.600 -0.030 0.000 1.049 106 K CA 1.232 57.511 56.287 -0.014 0.000 0.929 106 K CB -0.109 32.376 32.500 -0.027 0.000 0.714 106 K HN 0.044 nan 8.250 nan 0.000 0.440 107 L N 1.128 122.319 121.223 -0.055 0.000 2.017 107 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 107 L C 2.514 179.377 176.870 -0.012 0.000 1.073 107 L CA 1.495 56.275 54.840 -0.100 0.000 0.745 107 L CB -0.733 41.219 42.059 -0.178 0.000 0.894 107 L HN 0.367 nan 8.230 nan 0.000 0.432 108 N N -0.077 118.640 118.700 0.029 0.000 2.094 108 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 108 N C 1.848 177.384 175.510 0.043 0.000 1.023 108 N CA 1.603 54.688 53.050 0.059 0.000 0.857 108 N CB -0.067 38.454 38.487 0.057 0.000 1.013 108 N HN 0.194 nan 8.380 nan 0.000 0.426 109 Q N 0.103 119.918 119.800 0.025 0.000 2.020 109 Q HA 0.095 4.435 4.340 -0.001 0.000 0.202 109 Q C 1.948 177.963 176.000 0.024 0.000 0.982 109 Q CA 2.083 57.898 55.803 0.021 0.000 0.838 109 Q CB -0.865 27.880 28.738 0.012 0.000 0.899 109 Q HN 0.426 nan 8.270 nan 0.000 0.423 110 A N -0.070 122.758 122.820 0.013 0.000 1.978 110 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 110 A C 2.089 179.695 177.584 0.037 0.000 1.170 110 A CA 1.457 53.503 52.037 0.016 0.000 0.636 110 A CB -0.709 18.288 19.000 -0.006 0.000 0.810 110 A HN 0.450 nan 8.150 nan 0.000 0.448 111 L N -1.061 120.194 121.223 0.053 0.000 2.072 111 L HA -0.094 4.245 4.340 -0.001 0.000 0.205 111 L C 2.517 179.445 176.870 0.096 0.000 1.079 111 L CA 0.825 55.710 54.840 0.076 0.000 0.752 111 L CB -0.469 41.658 42.059 0.113 0.000 0.906 111 L HN 0.347 nan 8.230 nan 0.000 0.436 112 L N -0.389 120.879 121.223 0.075 0.000 2.083 112 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 112 L C 2.228 179.152 176.870 0.091 0.000 1.083 112 L CA 1.030 55.912 54.840 0.069 0.000 0.752 112 L CB -0.540 41.538 42.059 0.032 0.000 0.899 112 L HN 0.315 nan 8.230 nan 0.000 0.433 113 D N -0.122 120.317 120.400 0.065 0.000 2.084 113 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 113 D C 2.030 178.367 176.300 0.061 0.000 0.985 113 D CA 0.994 55.026 54.000 0.053 0.000 0.826 113 D CB -0.209 40.610 40.800 0.031 0.000 0.978 113 D HN 0.114 nan 8.370 nan 0.000 0.456 114 L N 0.902 122.162 121.223 0.060 0.000 2.131 114 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 114 L C 2.088 178.998 176.870 0.067 0.000 1.092 114 L CA 1.763 56.630 54.840 0.047 0.000 0.759 114 L CB -0.838 41.244 42.059 0.037 0.000 0.903 114 L HN 0.165 nan 8.230 nan 0.000 0.435 115 H N -0.371 118.716 119.070 0.028 0.000 2.389 115 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 115 H C 1.916 177.262 175.328 0.030 0.000 1.081 115 H CA 1.414 57.486 56.048 0.039 0.000 1.345 115 H CB 0.235 30.022 29.762 0.042 0.000 1.393 115 H HN 0.444 nan 8.280 nan 0.000 0.520 116 A N 1.516 124.448 122.820 0.187 0.000 1.858 116 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 116 A C 2.553 180.158 177.584 0.034 0.000 1.190 116 A CA 1.467 53.577 52.037 0.121 0.000 0.617 116 A CB -0.990 18.063 19.000 0.089 0.000 0.827 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 L N 0.433 121.665 121.223 0.014 0.000 2.013 117 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 117 L C 2.386 179.231 176.870 -0.042 0.000 1.073 117 L CA 2.581 57.411 54.840 -0.016 0.000 0.753 117 L CB -1.336 40.709 42.059 -0.023 0.000 0.890 117 L HN 0.322 nan 8.230 nan 0.000 0.432 118 G N -1.715 107.046 108.800 -0.066 0.000 2.442 118 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 118 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 118 G C 1.570 176.417 174.900 -0.088 0.000 1.141 118 G CA 0.984 46.030 45.100 -0.090 0.000 0.763 118 G HN 0.516 nan 8.290 nan 0.000 0.554 119 S N 1.029 116.672 115.700 -0.095 0.000 2.368 119 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 119 S C 2.811 177.401 174.600 -0.017 0.000 1.030 119 S CA 1.137 59.310 58.200 -0.046 0.000 0.999 119 S CB -0.400 62.803 63.200 0.005 0.000 0.844 119 S HN 0.604 nan 8.310 nan 0.000 0.459 120 A N 2.232 125.043 122.820 -0.014 0.000 1.883 120 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 120 A C 1.944 179.517 177.584 -0.018 0.000 1.186 120 A CA 1.216 53.246 52.037 -0.011 0.000 0.624 120 A CB -0.365 18.628 19.000 -0.012 0.000 0.822 120 A HN 0.262 nan 8.150 nan 0.000 0.444 121 R N 0.382 120.865 120.500 -0.029 0.000 2.319 121 R HA 0.022 4.361 4.340 -0.001 0.000 0.204 121 R C 0.428 176.717 176.300 -0.019 0.000 0.954 121 R CA 0.912 56.993 56.100 -0.032 0.000 1.066 121 R CB -1.527 28.740 30.300 -0.055 0.000 0.991 121 R HN 0.821 nan 8.270 nan 0.000 0.486 122 T N -0.740 113.806 114.554 -0.013 0.000 3.506 122 T HA -0.203 4.146 4.350 -0.001 0.000 0.407 122 T C -0.334 174.373 174.700 0.011 0.000 0.766 122 T CA 0.707 62.806 62.100 -0.001 0.000 2.070 122 T CB -1.450 67.421 68.868 0.005 0.000 1.712 122 T HN 0.146 nan 8.240 nan 0.000 0.692 123 D N 2.121 122.526 120.400 0.009 0.000 2.483 123 D HA 0.310 4.949 4.640 -0.001 0.000 0.281 123 D C -0.503 175.830 176.300 0.055 0.000 1.174 123 D CA -2.304 51.725 54.000 0.048 0.000 0.938 123 D CB 1.360 42.193 40.800 0.055 0.000 1.002 123 D HN 0.279 nan 8.370 nan 0.000 0.501 124 P HA -0.215 nan 4.420 nan 0.000 0.218 124 P C 1.437 178.798 177.300 0.101 0.000 1.148 124 P CA 0.984 64.122 63.100 0.063 0.000 0.822 124 P CB 0.280 32.019 31.700 0.065 0.000 0.784 125 H N 0.514 119.618 119.070 0.057 0.000 2.293 125 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 125 H C 2.058 177.464 175.328 0.131 0.000 1.082 125 H CA 1.564 57.663 56.048 0.084 0.000 1.308 125 H CB -0.667 29.126 29.762 0.051 0.000 1.375 125 H HN -0.031 nan 8.280 nan 0.000 0.495 126 L N 0.733 122.102 121.223 0.243 0.000 2.042 126 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 126 L C 2.849 179.805 176.870 0.144 0.000 1.076 126 L CA 1.712 56.673 54.840 0.201 0.000 0.749 126 L CB -0.943 41.213 42.059 0.162 0.000 0.893 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 C N -0.159 119.151 119.300 0.016 0.000 2.442 127 C HA -0.192 4.267 4.460 -0.001 0.000 0.279 127 C C 2.525 177.578 174.990 0.107 0.000 1.237 127 C CA 1.191 60.153 59.018 -0.093 0.000 1.722 127 C CB -1.104 26.504 27.740 -0.220 0.000 2.056 127 C HN 0.772 nan 8.230 nan 0.000 0.469 128 D N -0.450 119.995 120.400 0.075 0.000 2.104 128 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 128 D C 1.910 178.241 176.300 0.052 0.000 0.994 128 D CA 1.386 55.416 54.000 0.049 0.000 0.830 128 D CB -0.365 40.434 40.800 -0.002 0.000 0.959 128 D HN 0.482 nan 8.370 nan 0.000 0.452 129 F N 0.487 120.393 119.950 -0.074 0.000 2.120 129 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 129 F C 1.790 177.717 175.800 0.212 0.000 1.095 129 F CA 1.409 59.434 58.000 0.042 0.000 1.249 129 F CB -0.106 38.899 39.000 0.007 0.000 0.995 129 F HN 0.053 nan 8.300 nan 0.000 0.480 130 L N -0.341 121.019 121.223 0.229 0.000 2.209 130 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 130 L C 2.312 179.286 176.870 0.174 0.000 1.094 130 L CA 1.034 55.998 54.840 0.207 0.000 0.790 130 L CB -0.586 41.612 42.059 0.232 0.000 0.932 130 L HN 0.106 nan 8.230 nan 0.000 0.447 131 E N -0.504 119.775 120.200 0.131 0.000 2.077 131 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 131 E C 2.050 178.621 176.600 -0.047 0.000 0.989 131 E CA 1.737 58.172 56.400 0.058 0.000 0.800 131 E CB -0.025 29.714 29.700 0.066 0.000 0.746 131 E HN 0.374 nan 8.360 nan 0.000 0.452 132 T N -0.146 114.308 114.554 -0.167 0.000 2.770 132 T HA -0.070 4.280 4.350 -0.001 0.000 0.263 132 T C 1.330 175.729 174.700 -0.501 0.000 1.039 132 T CA 0.946 62.814 62.100 -0.385 0.000 1.142 132 T CB -0.056 68.462 68.868 -0.582 0.000 0.868 132 T HN 0.260 nan 8.240 nan 0.000 0.435 133 H N -1.484 117.472 119.070 -0.190 0.000 2.705 133 H HA 0.328 4.883 4.556 -0.001 0.000 0.269 133 H C 0.879 175.938 175.328 -0.448 0.000 0.998 133 H CA 0.216 56.052 56.048 -0.353 0.000 1.193 133 H CB 0.430 29.846 29.762 -0.576 0.000 1.485 133 H HN 0.380 nan 8.280 nan 0.000 0.521 134 F N -0.452 119.459 119.950 -0.064 0.000 2.421 134 F HA 0.127 4.653 4.527 -0.001 0.000 0.270 134 F C 2.207 178.027 175.800 0.035 0.000 0.894 134 F CA -0.117 57.893 58.000 0.017 0.000 1.128 134 F CB -0.028 39.012 39.000 0.068 0.000 1.011 134 F HN -0.136 nan 8.300 nan 0.000 0.788 135 L N 0.523 121.879 121.223 0.221 0.000 1.990 135 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 135 L C 1.972 178.882 176.870 0.068 0.000 1.072 135 L CA 2.195 57.106 54.840 0.118 0.000 0.755 135 L CB -0.566 41.525 42.059 0.052 0.000 0.889 135 L HN 0.197 nan 8.230 nan 0.000 0.432 136 D N -0.584 119.835 120.400 0.031 0.000 2.183 136 D HA -0.174 4.466 4.640 -0.001 0.000 0.203 136 D C 2.060 178.367 176.300 0.011 0.000 0.969 136 D CA 0.764 54.768 54.000 0.007 0.000 0.842 136 D CB 0.183 40.971 40.800 -0.019 0.000 0.957 136 D HN 0.153 nan 8.370 nan 0.000 0.484 137 E N 0.439 120.645 120.200 0.010 0.000 2.150 137 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 137 E C 1.960 178.586 176.600 0.044 0.000 0.985 137 E CA 0.621 57.021 56.400 0.001 0.000 0.814 137 E CB -0.146 29.523 29.700 -0.052 0.000 0.752 137 E HN 0.450 nan 8.360 nan 0.000 0.466 138 E N 0.501 120.752 120.200 0.086 0.000 2.072 138 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 138 E C 2.332 178.975 176.600 0.072 0.000 0.982 138 E CA 0.401 56.863 56.400 0.104 0.000 0.803 138 E CB -0.190 29.591 29.700 0.135 0.000 0.755 138 E HN 0.057 nan 8.360 nan 0.000 0.453 139 V N 1.838 121.784 119.914 0.053 0.000 2.255 139 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 139 V C 2.346 178.458 176.094 0.030 0.000 1.051 139 V CA 1.904 64.225 62.300 0.036 0.000 1.018 139 V CB -0.370 31.466 31.823 0.021 0.000 0.641 139 V HN 0.234 nan 8.190 nan 0.000 0.445 140 K N -0.589 119.824 120.400 0.023 0.000 2.063 140 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 140 K C 2.092 178.709 176.600 0.029 0.000 1.048 140 K CA 1.533 57.829 56.287 0.015 0.000 0.928 140 K CB -0.407 32.095 32.500 0.005 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.442 141 L N 1.494 122.744 121.223 0.046 0.000 2.056 141 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 141 L C 1.885 178.813 176.870 0.095 0.000 1.078 141 L CA 1.433 56.316 54.840 0.073 0.000 0.749 141 L CB -0.260 41.844 42.059 0.074 0.000 0.901 141 L HN 0.107 nan 8.230 nan 0.000 0.433 142 I N -0.301 120.318 120.570 0.082 0.000 2.179 142 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 142 I C 2.489 178.642 176.117 0.059 0.000 1.088 142 I CA 1.533 62.882 61.300 0.083 0.000 1.357 142 I CB -0.369 37.672 38.000 0.067 0.000 1.051 142 I HN 0.249 nan 8.210 nan 0.000 0.409 143 K N 1.710 122.129 120.400 0.033 0.000 2.103 143 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 143 K C 2.030 178.617 176.600 -0.021 0.000 1.048 143 K CA 1.748 58.038 56.287 0.005 0.000 0.930 143 K CB -0.268 32.230 32.500 -0.005 0.000 0.716 143 K HN 0.125 nan 8.250 nan 0.000 0.444 144 K N -0.216 120.176 120.400 -0.012 0.000 2.057 144 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 144 K C 2.022 178.566 176.600 -0.093 0.000 1.049 144 K CA 1.717 57.959 56.287 -0.075 0.000 0.931 144 K CB -0.077 32.434 32.500 0.018 0.000 0.714 144 K HN 0.200 nan 8.250 nan 0.000 0.440 145 M N -0.253 119.401 119.600 0.091 0.000 2.229 145 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 145 M C 2.238 178.596 176.300 0.098 0.000 1.063 145 M CA 1.462 56.872 55.300 0.184 0.000 1.114 145 M CB -0.392 32.355 32.600 0.245 0.000 1.387 145 M HN 0.368 nan 8.290 nan 0.000 0.420 146 G N 0.819 109.645 108.800 0.042 0.000 2.433 146 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 146 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 146 G C 0.902 175.799 174.900 -0.004 0.000 1.186 146 G CA 1.212 46.326 45.100 0.024 0.000 0.779 146 G HN 0.337 nan 8.290 nan 0.000 0.543 147 D N -0.106 120.252 120.400 -0.069 0.000 2.123 147 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 147 D C 2.253 178.499 176.300 -0.090 0.000 0.992 147 D CA 0.865 54.798 54.000 -0.111 0.000 0.833 147 D CB -0.306 40.373 40.800 -0.202 0.000 0.954 147 D HN 0.290 nan 8.370 nan 0.000 0.455 148 H N -0.017 119.024 119.070 -0.048 0.000 2.321 148 H HA -0.002 4.553 4.556 -0.001 0.000 0.300 148 H C 2.401 177.706 175.328 -0.039 0.000 1.087 148 H CA 0.678 56.673 56.048 -0.089 0.000 1.319 148 H CB -0.596 29.063 29.762 -0.172 0.000 1.379 148 H HN 0.181 nan 8.280 nan 0.000 0.501 149 L N -0.034 121.265 121.223 0.126 0.000 2.046 149 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 149 L C 2.537 179.465 176.870 0.097 0.000 1.077 149 L CA 1.493 56.393 54.840 0.101 0.000 0.747 149 L CB -0.524 41.585 42.059 0.084 0.000 0.896 149 L HN 0.239 nan 8.230 nan 0.000 0.432 150 T N -0.646 113.950 114.554 0.069 0.000 2.746 150 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 150 T C 1.721 176.474 174.700 0.088 0.000 1.039 150 T CA 1.321 63.466 62.100 0.075 0.000 1.142 150 T CB -0.186 68.702 68.868 0.033 0.000 0.866 150 T HN 0.329 nan 8.240 nan 0.000 0.444 151 N N 0.981 119.715 118.700 0.058 0.000 2.207 151 N HA 0.099 4.838 4.740 -0.001 0.000 0.182 151 N C 1.961 177.494 175.510 0.039 0.000 1.020 151 N CA 0.708 53.780 53.050 0.036 0.000 0.858 151 N CB -0.275 38.227 38.487 0.025 0.000 0.991 151 N HN 0.336 nan 8.380 nan 0.000 0.427 152 L N 0.546 121.803 121.223 0.057 0.000 2.079 152 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 152 L C 2.515 179.429 176.870 0.073 0.000 1.081 152 L CA 1.126 55.994 54.840 0.046 0.000 0.752 152 L CB -0.644 41.446 42.059 0.052 0.000 0.896 152 L HN 0.374 nan 8.230 nan 0.000 0.433 153 H N 0.736 119.816 119.070 0.018 0.000 2.363 153 H HA -0.161 4.394 4.556 -0.001 0.000 0.301 153 H C 2.398 177.732 175.328 0.010 0.000 1.074 153 H CA 1.436 57.495 56.048 0.019 0.000 1.354 153 H CB 0.223 29.997 29.762 0.021 0.000 1.397 153 H HN 0.209 nan 8.280 nan 0.000 0.516 154 R N 0.866 121.319 120.500 -0.079 0.000 2.193 154 R HA -0.040 4.299 4.340 -0.001 0.000 0.229 154 R C 1.762 177.994 176.300 -0.113 0.000 1.110 154 R CA 0.480 56.509 56.100 -0.119 0.000 0.988 154 R CB -0.152 30.130 30.300 -0.030 0.000 0.871 154 R HN 0.344 nan 8.270 nan 0.000 0.458 155 L N 0.847 122.023 121.223 -0.079 0.000 2.737 155 L HA 0.027 4.366 4.340 -0.001 0.000 0.246 155 L C 1.797 178.626 176.870 -0.069 0.000 1.153 155 L CA 0.122 54.927 54.840 -0.058 0.000 0.920 155 L CB -0.400 41.638 42.059 -0.034 0.000 1.090 155 L HN 0.388 nan 8.230 nan 0.000 0.430 156 G N 0.086 108.815 108.800 -0.119 0.000 2.679 156 G HA2 0.020 3.979 3.960 -0.001 0.000 0.214 156 G HA3 0.020 3.979 3.960 -0.001 0.000 0.214 156 G C 1.059 175.919 174.900 -0.066 0.000 1.315 156 G CA 0.728 45.764 45.100 -0.108 0.000 0.836 156 G HN 0.443 nan 8.290 nan 0.000 0.580 157 G N 0.249 109.008 108.800 -0.068 0.000 2.727 157 G HA2 0.391 4.350 3.960 -0.001 0.000 0.212 157 G HA3 0.391 4.350 3.960 -0.001 0.000 0.212 157 G C -0.129 174.750 174.900 -0.035 0.000 2.076 157 G CA 0.766 45.841 45.100 -0.042 0.000 0.744 157 G HN 0.373 nan 8.290 nan 0.000 0.775 158 P HA -0.065 nan 4.420 nan 0.000 0.211 158 P C 0.696 177.981 177.300 -0.025 0.000 1.179 158 P CA 1.199 64.285 63.100 -0.023 0.000 0.910 158 P CB -0.069 31.620 31.700 -0.019 0.000 0.785 159 E N -0.062 120.120 120.200 -0.031 0.000 2.357 159 E HA 0.162 4.511 4.350 -0.001 0.000 0.194 159 E C 1.349 177.928 176.600 -0.036 0.000 1.177 159 E CA 0.017 56.398 56.400 -0.031 0.000 0.998 159 E CB -0.845 28.835 29.700 -0.033 0.000 1.106 159 E HN 0.257 nan 8.360 nan 0.000 0.470 160 A N 0.749 123.548 122.820 -0.034 0.000 2.253 160 A HA 0.055 4.374 4.320 -0.001 0.000 0.203 160 A C 1.222 178.789 177.584 -0.028 0.000 1.272 160 A CA 0.612 52.629 52.037 -0.034 0.000 0.847 160 A CB -0.210 18.772 19.000 -0.029 0.000 0.772 160 A HN 0.245 nan 8.150 nan 0.000 0.494 161 G N -0.056 108.728 108.800 -0.027 0.000 2.716 161 G HA2 0.496 4.456 3.960 -0.001 0.000 0.333 161 G HA3 0.496 4.456 3.960 -0.001 0.000 0.333 161 G C 0.364 175.241 174.900 -0.038 0.000 1.168 161 G CA -0.507 44.578 45.100 -0.025 0.000 1.064 161 G HN 0.236 nan 8.290 nan 0.000 0.479 162 L N 2.246 123.444 121.223 -0.041 0.000 2.448 162 L HA 0.296 4.636 4.340 -0.001 0.000 0.184 162 L C 1.943 178.767 176.870 -0.077 0.000 1.310 162 L CA -0.123 54.686 54.840 -0.052 0.000 2.940 162 L CB -0.394 41.641 42.059 -0.041 0.000 2.857 162 L HN 0.450 nan 8.230 nan 0.000 1.053 163 G N 0.199 108.956 108.800 -0.071 0.000 2.369 163 G HA2 0.005 3.964 3.960 -0.001 0.000 0.287 163 G HA3 0.005 3.964 3.960 -0.001 0.000 0.287 163 G C 0.602 175.444 174.900 -0.095 0.000 1.009 163 G CA -0.012 45.033 45.100 -0.092 0.000 1.393 163 G HN 0.523 nan 8.290 nan 0.000 0.432 164 E N 1.426 121.510 120.200 -0.194 0.000 2.006 164 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 164 E C 0.110 176.758 176.600 0.080 0.000 0.993 164 E CA 1.086 57.380 56.400 -0.176 0.000 0.808 164 E CB 0.005 29.405 29.700 -0.499 0.000 0.764 164 E HN 0.637 nan 8.360 nan 0.000 0.449 165 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 165 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 165 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 165 Y CB 0.000 38.454 38.460 -0.011 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758