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_C DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE A 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.288 176.300 -0.020 0.000 0.893 0 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 0 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 1 M N 0.069 119.658 119.600 -0.018 0.000 1.715 1 M HA 0.204 4.683 4.480 -0.001 0.000 0.170 1 M C 0.600 176.890 176.300 -0.016 0.000 1.261 1 M CA 0.691 55.981 55.300 -0.016 0.000 0.770 1 M CB 0.462 33.053 32.600 -0.015 0.000 1.112 1 M HN 0.081 nan 8.290 nan 0.000 0.385 2 S N -1.078 114.614 115.700 -0.014 0.000 2.569 2 S HA 0.475 4.945 4.470 -0.001 0.000 0.280 2 S C -1.081 173.513 174.600 -0.010 0.000 1.111 2 S CA -0.847 57.347 58.200 -0.010 0.000 0.887 2 S CB 1.754 64.948 63.200 -0.009 0.000 1.095 2 S HN 0.571 nan 8.310 nan 0.000 0.476 3 S N 1.595 117.291 115.700 -0.006 0.000 2.562 3 S HA 0.207 4.676 4.470 -0.001 0.000 0.275 3 S C 1.214 175.804 174.600 -0.017 0.000 1.281 3 S CA -0.261 57.932 58.200 -0.013 0.000 1.045 3 S CB 1.078 64.269 63.200 -0.015 0.000 0.962 3 S HN 0.852 nan 8.310 nan 0.000 0.503 4 Q N 2.893 122.681 119.800 -0.020 0.000 2.290 4 Q HA -0.198 4.142 4.340 -0.001 0.000 0.211 4 Q C 1.374 177.357 176.000 -0.028 0.000 0.991 4 Q CA 2.417 58.207 55.803 -0.022 0.000 0.893 4 Q CB -0.303 28.422 28.738 -0.022 0.000 0.913 4 Q HN 0.911 nan 8.270 nan 0.000 0.428 5 I N -3.405 117.143 120.570 -0.036 0.000 4.139 5 I HA 0.215 4.384 4.170 -0.001 0.000 0.320 5 I C 0.803 176.887 176.117 -0.054 0.000 1.290 5 I CA -0.586 60.684 61.300 -0.051 0.000 1.253 5 I CB -0.018 37.941 38.000 -0.069 0.000 1.122 5 I HN -0.123 nan 8.210 nan 0.000 0.421 6 R N 3.150 123.629 120.500 -0.035 0.000 2.523 6 R HA -0.002 4.338 4.340 -0.001 0.000 0.281 6 R C -0.323 175.975 176.300 -0.004 0.000 0.969 6 R CA 0.907 57.003 56.100 -0.007 0.000 1.093 6 R CB 0.224 30.543 30.300 0.032 0.000 0.917 6 R HN 0.602 nan 8.270 nan 0.000 0.408 7 Q N 3.836 123.641 119.800 0.008 0.000 2.443 7 Q HA 0.037 4.377 4.340 -0.001 0.000 0.241 7 Q C -1.109 174.906 176.000 0.026 0.000 0.880 7 Q CA -0.428 55.377 55.803 0.004 0.000 0.974 7 Q CB 0.882 29.606 28.738 -0.024 0.000 1.482 7 Q HN 0.855 nan 8.270 nan 0.000 0.448 8 N N 1.980 120.702 118.700 0.037 0.000 2.800 8 N HA -0.247 4.493 4.740 -0.001 0.000 0.250 8 N C -1.956 173.619 175.510 0.109 0.000 1.078 8 N CA 1.097 54.175 53.050 0.047 0.000 0.804 8 N CB -0.987 37.520 38.487 0.033 0.000 1.135 8 N HN 0.585 nan 8.380 nan 0.000 0.565 9 Y N 1.442 121.709 120.300 -0.054 0.000 2.593 9 Y HA 0.471 5.021 4.550 -0.001 0.000 0.331 9 Y C 0.253 176.122 175.900 -0.052 0.000 0.986 9 Y CA -0.935 57.129 58.100 -0.060 0.000 1.262 9 Y CB -0.022 38.390 38.460 -0.080 0.000 1.098 9 Y HN 0.205 nan 8.280 nan 0.000 0.506 10 S N 1.368 116.898 115.700 -0.285 0.000 2.579 10 S HA 0.032 4.501 4.470 -0.001 0.000 0.275 10 S C 1.287 175.637 174.600 -0.416 0.000 1.345 10 S CA 0.043 58.078 58.200 -0.276 0.000 1.031 10 S CB 1.008 64.100 63.200 -0.180 0.000 0.892 10 S HN 0.729 nan 8.310 nan 0.000 0.529 11 T N -1.056 113.344 114.554 -0.256 0.000 2.915 11 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 11 T C 0.773 175.348 174.700 -0.208 0.000 1.071 11 T CA 1.213 63.177 62.100 -0.226 0.000 1.132 11 T CB -0.537 68.251 68.868 -0.133 0.000 0.878 11 T HN 0.591 nan 8.240 nan 0.000 0.479 12 D N 1.381 121.672 120.400 -0.182 0.000 2.084 12 D HA -0.022 4.617 4.640 -0.001 0.000 0.196 12 D C 2.350 178.555 176.300 -0.157 0.000 0.985 12 D CA 0.646 54.565 54.000 -0.135 0.000 0.826 12 D CB -0.730 40.010 40.800 -0.101 0.000 0.978 12 D HN 0.229 nan 8.370 nan 0.000 0.456 13 V N 1.036 120.819 119.914 -0.218 0.000 2.287 13 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 13 V C 2.422 178.377 176.094 -0.232 0.000 1.053 13 V CA 1.913 64.089 62.300 -0.207 0.000 1.027 13 V CB -0.467 31.216 31.823 -0.233 0.000 0.646 13 V HN 0.278 nan 8.190 nan 0.000 0.447 14 E N -0.111 119.822 120.200 -0.446 0.000 2.171 14 E HA -0.264 4.086 4.350 -0.001 0.000 0.197 14 E C 2.133 178.666 176.600 -0.112 0.000 0.997 14 E CA 1.507 57.745 56.400 -0.270 0.000 0.810 14 E CB -0.129 29.370 29.700 -0.334 0.000 0.738 14 E HN 0.604 nan 8.360 nan 0.000 0.467 15 A N 0.920 123.667 122.820 -0.121 0.000 1.898 15 A HA 0.095 4.415 4.320 -0.001 0.000 0.214 15 A C 2.354 179.910 177.584 -0.046 0.000 1.183 15 A CA 1.254 53.246 52.037 -0.075 0.000 0.622 15 A CB -0.517 18.439 19.000 -0.072 0.000 0.824 15 A HN 0.368 nan 8.150 nan 0.000 0.444 16 A N -0.449 122.343 122.820 -0.046 0.000 2.019 16 A HA 0.055 4.374 4.320 -0.001 0.000 0.219 16 A C 2.164 179.747 177.584 -0.003 0.000 1.164 16 A CA 1.670 53.697 52.037 -0.018 0.000 0.644 16 A CB -0.707 18.282 19.000 -0.018 0.000 0.805 16 A HN 0.323 nan 8.150 nan 0.000 0.449 17 V N 0.930 120.839 119.914 -0.009 0.000 2.244 17 V HA -0.234 3.886 4.120 -0.001 0.000 0.244 17 V C 2.206 178.304 176.094 0.007 0.000 1.042 17 V CA 2.044 64.344 62.300 -0.000 0.000 1.006 17 V CB -0.861 30.976 31.823 0.023 0.000 0.641 17 V HN 0.561 nan 8.190 nan 0.000 0.446 18 N N -0.023 118.672 118.700 -0.007 0.000 2.272 18 N HA -0.151 4.588 4.740 -0.001 0.000 0.185 18 N C 2.087 177.614 175.510 0.029 0.000 1.014 18 N CA 1.691 54.735 53.050 -0.010 0.000 0.870 18 N CB -0.346 38.104 38.487 -0.060 0.000 0.975 18 N HN 0.468 nan 8.380 nan 0.000 0.433 19 S N 0.691 116.406 115.700 0.026 0.000 2.355 19 S HA -0.021 4.448 4.470 -0.001 0.000 0.222 19 S C 1.869 176.519 174.600 0.083 0.000 1.031 19 S CA 0.386 58.613 58.200 0.045 0.000 0.993 19 S CB -0.247 62.970 63.200 0.030 0.000 0.859 19 S HN 0.172 nan 8.310 nan 0.000 0.453 20 L N 1.821 123.094 121.223 0.084 0.000 2.046 20 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 20 L C 2.328 179.325 176.870 0.212 0.000 1.077 20 L CA 1.546 56.471 54.840 0.142 0.000 0.747 20 L CB -0.756 41.344 42.059 0.069 0.000 0.896 20 L HN 0.222 nan 8.230 nan 0.000 0.432 21 V N 0.260 120.258 119.914 0.140 0.000 2.392 21 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 21 V C 2.505 178.713 176.094 0.190 0.000 1.059 21 V CA 2.059 64.464 62.300 0.176 0.000 1.051 21 V CB -0.962 30.944 31.823 0.138 0.000 0.658 21 V HN 0.658 nan 8.190 nan 0.000 0.455 22 N N 0.171 118.961 118.700 0.149 0.000 2.106 22 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 22 N C 1.951 177.546 175.510 0.141 0.000 1.029 22 N CA 1.487 54.607 53.050 0.117 0.000 0.848 22 N CB -0.109 38.434 38.487 0.094 0.000 1.007 22 N HN 0.364 nan 8.380 nan 0.000 0.423 23 L N 0.826 122.151 121.223 0.170 0.000 2.079 23 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 23 L C 1.848 178.817 176.870 0.164 0.000 1.081 23 L CA 1.568 56.499 54.840 0.151 0.000 0.752 23 L CB -1.129 41.025 42.059 0.158 0.000 0.896 23 L HN 0.194 nan 8.230 nan 0.000 0.433 24 Y N -1.097 119.297 120.300 0.157 0.000 2.263 24 Y HA -0.157 4.393 4.550 -0.001 0.000 0.292 24 Y C 2.376 178.453 175.900 0.295 0.000 1.130 24 Y CA 1.441 59.684 58.100 0.239 0.000 1.179 24 Y CB -0.297 38.367 38.460 0.340 0.000 0.998 24 Y HN 0.111 nan 8.280 nan 0.000 0.532 25 L N -0.443 121.005 121.223 0.376 0.000 2.131 25 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 25 L C 2.510 179.492 176.870 0.187 0.000 1.092 25 L CA 1.545 56.535 54.840 0.250 0.000 0.759 25 L CB -0.425 41.607 42.059 -0.046 0.000 0.903 25 L HN 0.245 nan 8.230 nan 0.000 0.435 26 Q N -0.628 119.258 119.800 0.143 0.000 2.046 26 Q HA -0.200 4.140 4.340 -0.001 0.000 0.200 26 Q C 2.348 178.391 176.000 0.072 0.000 0.975 26 Q CA 1.611 57.491 55.803 0.128 0.000 0.836 26 Q CB -0.115 28.672 28.738 0.082 0.000 0.896 26 Q HN 0.522 nan 8.270 nan 0.000 0.428 27 A N 0.021 122.828 122.820 -0.023 0.000 1.883 27 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 27 A C 2.184 179.678 177.584 -0.151 0.000 1.186 27 A CA 1.991 53.907 52.037 -0.201 0.000 0.624 27 A CB -1.149 17.685 19.000 -0.277 0.000 0.822 27 A HN 0.464 nan 8.150 nan 0.000 0.444 28 S N -2.112 113.641 115.700 0.089 0.000 2.382 28 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 28 S C 1.955 176.697 174.600 0.237 0.000 1.027 28 S CA 1.616 59.935 58.200 0.199 0.000 0.991 28 S CB -0.536 62.822 63.200 0.264 0.000 0.823 28 S HN 0.588 nan 8.310 nan 0.000 0.469 29 Y N 2.595 122.929 120.300 0.056 0.000 2.145 29 Y HA -0.053 4.496 4.550 -0.001 0.000 0.286 29 Y C 2.672 178.588 175.900 0.027 0.000 1.145 29 Y CA 1.800 59.934 58.100 0.057 0.000 1.148 29 Y CB -1.249 37.239 38.460 0.046 0.000 0.981 29 Y HN 0.303 nan 8.280 nan 0.000 0.507 30 T N -0.149 114.388 114.554 -0.029 0.000 2.684 30 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 30 T C 1.654 176.186 174.700 -0.281 0.000 1.036 30 T CA 1.930 63.898 62.100 -0.220 0.000 1.148 30 T CB -0.655 67.978 68.868 -0.391 0.000 0.863 30 T HN 0.281 nan 8.240 nan 0.000 0.436 31 Y N 0.773 120.999 120.300 -0.124 0.000 2.293 31 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 31 Y C 2.126 178.029 175.900 0.005 0.000 1.137 31 Y CA -0.421 57.601 58.100 -0.131 0.000 1.202 31 Y CB -0.944 37.494 38.460 -0.037 0.000 0.990 31 Y HN 0.120 nan 8.280 nan 0.000 0.537 32 L N -1.021 120.354 121.223 0.252 0.000 2.131 32 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 32 L C 2.512 179.583 176.870 0.335 0.000 1.092 32 L CA 1.838 56.873 54.840 0.325 0.000 0.759 32 L CB -0.810 41.452 42.059 0.337 0.000 0.903 32 L HN 0.139 nan 8.230 nan 0.000 0.435 33 S N -1.065 114.742 115.700 0.179 0.000 2.345 33 S HA -0.101 4.369 4.470 -0.001 0.000 0.219 33 S C 2.024 176.785 174.600 0.269 0.000 1.031 33 S CA 1.208 59.553 58.200 0.241 0.000 0.984 33 S CB -0.351 63.004 63.200 0.259 0.000 0.874 33 S HN 0.474 nan 8.310 nan 0.000 0.451 34 L N 0.961 122.100 121.223 -0.141 0.000 2.042 34 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 34 L C 2.725 179.759 176.870 0.272 0.000 1.076 34 L CA 1.397 56.006 54.840 -0.385 0.000 0.749 34 L CB -0.998 40.379 42.059 -1.136 0.000 0.893 34 L HN 0.519 nan 8.230 nan 0.000 0.432 35 G N -0.696 108.284 108.800 0.300 0.000 2.421 35 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 35 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 35 G C 1.280 176.315 174.900 0.225 0.000 1.171 35 G CA 0.517 45.813 45.100 0.328 0.000 0.775 35 G HN 0.264 nan 8.290 nan 0.000 0.543 36 F N -0.755 119.357 119.950 0.271 0.000 2.748 36 F HA 0.167 4.693 4.527 -0.001 0.000 0.299 36 F C 2.066 178.010 175.800 0.240 0.000 1.154 36 F CA 0.101 58.236 58.000 0.225 0.000 1.446 36 F CB -0.050 39.055 39.000 0.174 0.000 1.112 36 F HN 0.229 nan 8.300 nan 0.000 0.584 37 Y N -0.394 120.079 120.300 0.289 0.000 2.153 37 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 37 Y C 1.676 177.575 175.900 -0.002 0.000 1.127 37 Y CA 1.395 59.572 58.100 0.129 0.000 1.131 37 Y CB -0.845 37.696 38.460 0.134 0.000 0.995 37 Y HN -0.020 nan 8.280 nan 0.000 0.505 38 F N 0.419 120.453 119.950 0.140 0.000 2.771 38 F HA -0.014 4.513 4.527 -0.001 0.000 0.299 38 F C 1.662 177.447 175.800 -0.025 0.000 1.177 38 F CA 1.291 59.296 58.000 0.009 0.000 1.450 38 F CB -0.296 38.810 39.000 0.176 0.000 1.114 38 F HN 0.175 nan 8.300 nan 0.000 0.587 39 D N -0.259 120.203 120.400 0.103 0.000 2.367 39 D HA 0.019 4.659 4.640 -0.001 0.000 0.207 39 D C 0.717 177.036 176.300 0.033 0.000 1.034 39 D CA 0.094 54.125 54.000 0.051 0.000 0.861 39 D CB 0.226 41.022 40.800 -0.007 0.000 0.943 39 D HN 0.010 nan 8.370 nan 0.000 0.515 40 R N 0.674 121.161 120.500 -0.021 0.000 2.585 40 R HA 0.051 4.391 4.340 -0.001 0.000 0.275 40 R C 1.006 177.276 176.300 -0.050 0.000 1.018 40 R CA 0.581 56.653 56.100 -0.046 0.000 1.072 40 R CB 0.472 30.683 30.300 -0.149 0.000 0.953 40 R HN 0.281 nan 8.270 nan 0.000 0.419 41 D N 1.216 121.606 120.400 -0.018 0.000 2.228 41 D HA -0.221 4.419 4.640 -0.001 0.000 0.203 41 D C 0.586 176.869 176.300 -0.030 0.000 0.988 41 D CA 1.492 55.484 54.000 -0.014 0.000 0.864 41 D CB 0.019 40.819 40.800 -0.000 0.000 0.928 41 D HN 0.632 nan 8.370 nan 0.000 0.469 42 D N -0.330 120.038 120.400 -0.054 0.000 2.339 42 D HA -0.009 4.630 4.640 -0.001 0.000 0.217 42 D C 1.392 177.636 176.300 -0.092 0.000 1.050 42 D CA -0.039 53.925 54.000 -0.059 0.000 0.856 42 D CB 0.334 41.105 40.800 -0.049 0.000 0.922 42 D HN 0.384 nan 8.370 nan 0.000 0.518 43 V N -0.269 119.566 119.914 -0.131 0.000 3.137 43 V HA 0.366 4.485 4.120 -0.001 0.000 0.236 43 V C 1.073 177.152 176.094 -0.026 0.000 1.260 43 V CA 0.015 62.223 62.300 -0.154 0.000 1.244 43 V CB -0.629 30.927 31.823 -0.446 0.000 1.016 43 V HN 0.283 nan 8.190 nan 0.000 0.477 44 A N 1.578 124.387 122.820 -0.017 0.000 1.897 44 A HA -0.200 4.120 4.320 -0.001 0.000 0.251 44 A C -0.019 177.605 177.584 0.068 0.000 1.288 44 A CA 1.054 53.108 52.037 0.027 0.000 0.747 44 A CB -1.653 17.353 19.000 0.010 0.000 1.182 44 A HN 0.541 nan 8.150 nan 0.000 0.292 45 L N 0.988 122.289 121.223 0.130 0.000 2.502 45 L HA 0.218 4.557 4.340 -0.001 0.000 0.249 45 L C 1.251 178.167 176.870 0.077 0.000 1.446 45 L CA -0.417 54.494 54.840 0.117 0.000 0.887 45 L CB 1.055 43.238 42.059 0.207 0.000 1.126 45 L HN 0.648 nan 8.230 nan 0.000 0.509 46 E N 1.819 122.040 120.200 0.035 0.000 2.114 46 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 46 E C 1.960 178.560 176.600 -0.001 0.000 1.008 46 E CA 2.094 58.502 56.400 0.013 0.000 0.810 46 E CB 0.157 29.847 29.700 -0.017 0.000 0.739 46 E HN 0.648 nan 8.360 nan 0.000 0.456 47 G N -0.616 108.160 108.800 -0.041 0.000 2.422 47 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 47 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 47 G C 1.680 176.523 174.900 -0.095 0.000 1.146 47 G CA 1.006 46.065 45.100 -0.068 0.000 0.769 47 G HN 0.278 nan 8.290 nan 0.000 0.547 48 V N 0.633 120.448 119.914 -0.165 0.000 2.591 48 V HA -0.100 4.020 4.120 -0.001 0.000 0.249 48 V C 2.948 178.943 176.094 -0.165 0.000 1.053 48 V CA 1.837 63.936 62.300 -0.335 0.000 1.068 48 V CB 0.078 31.519 31.823 -0.637 0.000 0.689 48 V HN 0.492 nan 8.190 nan 0.000 0.462 49 S N -0.351 115.368 115.700 0.030 0.000 2.348 49 S HA -0.313 4.157 4.470 -0.001 0.000 0.221 49 S C 2.157 176.814 174.600 0.096 0.000 1.033 49 S CA 1.965 60.260 58.200 0.159 0.000 1.010 49 S CB -0.607 62.661 63.200 0.115 0.000 0.891 49 S HN 0.753 nan 8.310 nan 0.000 0.442 50 H N -0.773 118.275 119.070 -0.037 0.000 2.352 50 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 50 H C 2.077 177.364 175.328 -0.069 0.000 1.097 50 H CA 1.938 57.955 56.048 -0.052 0.000 1.311 50 H CB -0.513 29.221 29.762 -0.047 0.000 1.377 50 H HN 0.576 nan 8.280 nan 0.000 0.504 51 F N 0.679 120.466 119.950 -0.272 0.000 2.154 51 F HA -0.227 4.300 4.527 -0.001 0.000 0.301 51 F C 1.810 177.263 175.800 -0.578 0.000 1.087 51 F CA 1.575 59.290 58.000 -0.476 0.000 1.274 51 F CB -0.805 37.819 39.000 -0.627 0.000 1.009 51 F HN 0.080 nan 8.300 nan 0.000 0.485 52 F N -0.119 119.661 119.950 -0.283 0.000 2.219 52 F HA 0.023 4.549 4.527 -0.001 0.000 0.294 52 F C 2.465 178.068 175.800 -0.329 0.000 1.086 52 F CA 0.619 58.368 58.000 -0.419 0.000 1.330 52 F CB -0.460 38.462 39.000 -0.131 0.000 1.047 52 F HN -0.302 nan 8.300 nan 0.000 0.495 53 R N 0.544 121.015 120.500 -0.049 0.000 2.127 53 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 53 R C 1.886 178.080 176.300 -0.176 0.000 1.134 53 R CA 1.537 57.600 56.100 -0.062 0.000 0.975 53 R CB -0.494 29.759 30.300 -0.078 0.000 0.865 53 R HN 0.436 nan 8.270 nan 0.000 0.447 54 E N 0.739 120.725 120.200 -0.356 0.000 2.017 54 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 54 E C 2.112 178.511 176.600 -0.335 0.000 0.997 54 E CA 0.989 57.160 56.400 -0.381 0.000 0.804 54 E CB -0.082 29.327 29.700 -0.485 0.000 0.757 54 E HN 0.244 nan 8.360 nan 0.000 0.448 55 L N 0.591 121.510 121.223 -0.506 0.000 2.079 55 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 55 L C 2.578 179.339 176.870 -0.180 0.000 1.081 55 L CA 0.996 55.519 54.840 -0.528 0.000 0.752 55 L CB -0.497 40.855 42.059 -1.180 0.000 0.896 55 L HN 0.183 nan 8.230 nan 0.000 0.433 56 A N -0.314 122.475 122.820 -0.052 0.000 1.948 56 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 56 A C 2.172 179.791 177.584 0.057 0.000 1.177 56 A CA 2.113 54.242 52.037 0.154 0.000 0.636 56 A CB -0.409 18.698 19.000 0.178 0.000 0.815 56 A HN 0.371 nan 8.150 nan 0.000 0.449 57 E N -0.254 119.930 120.200 -0.027 0.000 2.230 57 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 57 E C 1.841 178.395 176.600 -0.076 0.000 0.987 57 E CA 0.891 57.259 56.400 -0.053 0.000 0.841 57 E CB -0.120 29.543 29.700 -0.061 0.000 0.783 57 E HN 0.721 nan 8.360 nan 0.000 0.481 58 E N -0.249 119.902 120.200 -0.082 0.000 2.274 58 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 58 E C 1.474 178.077 176.600 0.005 0.000 0.996 58 E CA 0.560 56.917 56.400 -0.071 0.000 0.840 58 E CB 0.209 29.844 29.700 -0.109 0.000 0.772 58 E HN 0.010 nan 8.360 nan 0.000 0.491 59 K N 0.540 120.972 120.400 0.054 0.000 2.137 59 K HA -0.017 4.303 4.320 -0.001 0.000 0.202 59 K C 1.972 178.565 176.600 -0.012 0.000 1.052 59 K CA 0.463 56.859 56.287 0.182 0.000 0.961 59 K CB -0.193 32.419 32.500 0.187 0.000 0.741 59 K HN 0.027 nan 8.250 nan 0.000 0.452 60 R N 1.689 122.034 120.500 -0.258 0.000 2.096 60 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 60 R C 1.545 177.460 176.300 -0.642 0.000 1.127 60 R CA 1.464 57.079 56.100 -0.808 0.000 0.968 60 R CB 0.082 30.149 30.300 -0.388 0.000 0.861 60 R HN 0.224 nan 8.270 nan 0.000 0.440 61 E N -1.146 118.904 120.200 -0.250 0.000 2.274 61 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 61 E C 1.715 178.278 176.600 -0.062 0.000 0.996 61 E CA 0.786 57.110 56.400 -0.126 0.000 0.840 61 E CB 0.069 29.718 29.700 -0.086 0.000 0.772 61 E HN 0.567 nan 8.360 nan 0.000 0.491 62 G N 0.965 109.755 108.800 -0.016 0.000 2.396 62 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.214 62 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.214 62 G C 1.457 176.450 174.900 0.155 0.000 1.166 62 G CA 0.810 45.969 45.100 0.098 0.000 0.793 62 G HN 0.354 nan 8.290 nan 0.000 0.533 63 Y N 0.552 120.940 120.300 0.147 0.000 2.337 63 Y HA 0.269 4.818 4.550 -0.001 0.000 0.293 63 Y C 2.128 178.104 175.900 0.127 0.000 1.123 63 Y CA 0.739 58.902 58.100 0.106 0.000 1.201 63 Y CB -0.685 37.894 38.460 0.198 0.000 1.011 63 Y HN 0.299 nan 8.280 nan 0.000 0.545 64 E N 0.577 121.045 120.200 0.447 0.000 2.150 64 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 64 E C 2.226 178.967 176.600 0.235 0.000 0.985 64 E CA 0.707 57.312 56.400 0.341 0.000 0.814 64 E CB -0.119 29.696 29.700 0.192 0.000 0.752 64 E HN 0.464 nan 8.360 nan 0.000 0.466 65 R N 0.578 121.220 120.500 0.235 0.000 2.092 65 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 65 R C 2.224 178.738 176.300 0.358 0.000 1.119 65 R CA 0.674 56.943 56.100 0.282 0.000 0.970 65 R CB 0.000 30.478 30.300 0.297 0.000 0.864 65 R HN 0.162 nan 8.270 nan 0.000 0.440 66 L N 0.393 121.808 121.223 0.320 0.000 2.072 66 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 66 L C 2.268 179.176 176.870 0.064 0.000 1.079 66 L CA 1.025 55.961 54.840 0.159 0.000 0.752 66 L CB -0.222 41.868 42.059 0.052 0.000 0.906 66 L HN 0.250 nan 8.230 nan 0.000 0.436 67 L N -0.512 120.789 121.223 0.131 0.000 2.141 67 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 67 L C 2.577 179.476 176.870 0.048 0.000 1.094 67 L CA 0.892 55.792 54.840 0.100 0.000 0.763 67 L CB -0.396 41.776 42.059 0.189 0.000 0.908 67 L HN 0.172 nan 8.230 nan 0.000 0.437 68 K N 0.137 120.577 120.400 0.068 0.000 2.057 68 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 68 K C 2.084 178.654 176.600 -0.051 0.000 1.050 68 K CA 1.364 57.670 56.287 0.032 0.000 0.935 68 K CB -0.185 32.358 32.500 0.072 0.000 0.715 68 K HN 0.048 nan 8.250 nan 0.000 0.439 69 M N 0.416 119.947 119.600 -0.114 0.000 2.254 69 M HA -0.136 4.344 4.480 -0.001 0.000 0.265 69 M C 1.837 177.940 176.300 -0.328 0.000 1.066 69 M CA 1.602 56.708 55.300 -0.323 0.000 1.123 69 M CB -0.252 31.875 32.600 -0.788 0.000 1.388 69 M HN 0.195 nan 8.290 nan 0.000 0.425 70 Q N 1.136 120.808 119.800 -0.212 0.000 2.020 70 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 70 Q C 1.446 177.335 176.000 -0.184 0.000 0.982 70 Q CA 2.392 58.093 55.803 -0.171 0.000 0.838 70 Q CB -0.318 28.377 28.738 -0.071 0.000 0.899 70 Q HN 0.499 nan 8.270 nan 0.000 0.423 71 N N -0.275 118.349 118.700 -0.127 0.000 2.309 71 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 71 N C 1.505 176.926 175.510 -0.148 0.000 1.018 71 N CA 0.926 53.911 53.050 -0.109 0.000 0.876 71 N CB -0.104 38.346 38.487 -0.061 0.000 0.972 71 N HN 0.323 nan 8.380 nan 0.000 0.434 72 Q N 0.280 119.966 119.800 -0.190 0.000 2.050 72 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 72 Q C 1.236 177.054 176.000 -0.304 0.000 0.980 72 Q CA 1.031 56.706 55.803 -0.213 0.000 0.840 72 Q CB -0.016 28.594 28.738 -0.214 0.000 0.898 72 Q HN 0.304 nan 8.270 nan 0.000 0.424 73 R N -0.727 119.494 120.500 -0.465 0.000 2.313 73 R HA 0.082 4.421 4.340 -0.001 0.000 0.199 73 R C 1.272 177.331 176.300 -0.401 0.000 0.958 73 R CA 0.699 56.418 56.100 -0.634 0.000 1.047 73 R CB 0.062 29.537 30.300 -1.375 0.000 0.955 73 R HN 0.498 nan 8.270 nan 0.000 0.481 74 G N -0.285 108.374 108.800 -0.235 0.000 2.217 74 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 74 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 74 G C 0.650 175.548 174.900 -0.004 0.000 0.990 74 G CA 0.014 45.062 45.100 -0.087 0.000 0.627 74 G HN 0.625 nan 8.290 nan 0.000 0.522 75 G N -0.217 108.611 108.800 0.047 0.000 2.732 75 G HA2 0.449 4.409 3.960 -0.001 0.000 0.244 75 G HA3 0.449 4.409 3.960 -0.001 0.000 0.244 75 G C -0.015 174.900 174.900 0.025 0.000 1.226 75 G CA -0.130 45.077 45.100 0.178 0.000 0.860 75 G HN 0.398 nan 8.290 nan 0.000 0.583 76 R N -0.211 120.287 120.500 -0.003 0.000 2.534 76 R HA 0.526 4.865 4.340 -0.001 0.000 0.301 76 R C 0.039 176.263 176.300 -0.127 0.000 0.961 76 R CA -0.804 55.256 56.100 -0.067 0.000 0.871 76 R CB 1.525 31.786 30.300 -0.066 0.000 1.170 76 R HN 0.653 nan 8.270 nan 0.000 0.446 77 A N 4.338 127.037 122.820 -0.201 0.000 2.450 77 A HA 0.410 4.729 4.320 -0.001 0.000 0.255 77 A C -0.172 177.087 177.584 -0.542 0.000 1.096 77 A CA -0.043 51.763 52.037 -0.385 0.000 0.778 77 A CB 0.153 18.863 19.000 -0.482 0.000 1.031 77 A HN 0.610 nan 8.150 nan 0.000 0.494 78 L N 3.401 124.314 121.223 -0.515 0.000 2.372 78 L HA 0.420 4.760 4.340 -0.001 0.000 0.273 78 L C -1.287 175.377 176.870 -0.344 0.000 0.989 78 L CA -0.400 54.202 54.840 -0.396 0.000 0.841 78 L CB 1.198 43.147 42.059 -0.183 0.000 1.225 78 L HN 0.633 nan 8.230 nan 0.000 0.414 79 F N 1.914 121.842 119.950 -0.037 0.000 2.385 79 F HA 0.496 5.022 4.527 -0.001 0.000 0.336 79 F C 0.609 176.385 175.800 -0.039 0.000 1.100 79 F CA -0.577 57.394 58.000 -0.049 0.000 1.116 79 F CB 1.024 39.986 39.000 -0.063 0.000 1.166 79 F HN 0.385 nan 8.300 nan 0.000 0.511 80 Q N 0.683 120.586 119.800 0.173 0.000 2.495 80 Q HA 0.328 4.667 4.340 -0.001 0.000 0.283 80 Q C -1.080 174.951 176.000 0.051 0.000 1.097 80 Q CA -1.041 54.811 55.803 0.082 0.000 0.836 80 Q CB 1.303 30.075 28.738 0.056 0.000 1.426 80 Q HN 0.466 nan 8.270 nan 0.000 0.459 81 D N 0.678 121.095 120.400 0.028 0.000 2.423 81 D HA 0.177 4.817 4.640 -0.001 0.000 0.238 81 D C -0.150 176.153 176.300 0.005 0.000 1.142 81 D CA 0.336 54.340 54.000 0.007 0.000 0.884 81 D CB 0.483 41.290 40.800 0.012 0.000 1.199 81 D HN 0.254 nan 8.370 nan 0.000 0.438 82 I N 2.085 122.640 120.570 -0.024 0.000 2.297 82 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 82 I C 0.863 177.024 176.117 0.074 0.000 1.033 82 I CA -0.631 60.663 61.300 -0.009 0.000 1.253 82 I CB 0.623 38.548 38.000 -0.126 0.000 1.396 82 I HN -0.030 nan 8.210 nan 0.000 0.476 83 K N 6.652 127.117 120.400 0.108 0.000 2.448 83 K HA 0.061 4.381 4.320 -0.001 0.000 0.278 83 K C 0.279 177.018 176.600 0.232 0.000 1.009 83 K CA -0.222 56.143 56.287 0.130 0.000 0.995 83 K CB 0.703 33.253 32.500 0.083 0.000 0.917 83 K HN 0.548 nan 8.250 nan 0.000 0.481 84 K N 3.339 123.859 120.400 0.199 0.000 2.336 84 K HA 0.145 4.465 4.320 -0.001 0.000 0.262 84 K C -2.453 174.142 176.600 -0.007 0.000 0.992 84 K CA -1.249 55.111 56.287 0.121 0.000 0.927 84 K CB -0.006 32.523 32.500 0.048 0.000 0.956 84 K HN 0.153 nan 8.250 nan 0.000 0.495 85 P HA -0.025 nan 4.420 nan 0.000 0.268 85 P C -0.045 177.238 177.300 -0.029 0.000 1.205 85 P CA 0.021 63.114 63.100 -0.012 0.000 0.771 85 P CB 0.933 32.672 31.700 0.064 0.000 0.858 86 A N 2.524 125.360 122.820 0.027 0.000 2.139 86 A HA -0.150 4.169 4.320 -0.001 0.000 0.221 86 A C 0.796 178.212 177.584 -0.279 0.000 1.159 86 A CA 1.603 53.596 52.037 -0.073 0.000 0.662 86 A CB -0.436 18.566 19.000 0.002 0.000 0.796 86 A HN 0.547 nan 8.150 nan 0.000 0.463 87 E N -2.241 117.613 120.200 -0.576 0.000 2.456 87 E HA 0.332 4.681 4.350 -0.001 0.000 0.276 87 E C -0.922 175.178 176.600 -0.833 0.000 0.981 87 E CA -0.610 55.257 56.400 -0.888 0.000 0.814 87 E CB 0.753 29.529 29.700 -1.541 0.000 1.382 87 E HN 0.210 nan 8.360 nan 0.000 0.459 88 D N 0.111 120.086 120.400 -0.709 0.000 2.498 88 D HA 0.127 4.767 4.640 -0.001 0.000 0.223 88 D C -0.594 175.416 176.300 -0.483 0.000 1.125 88 D CA 0.399 54.130 54.000 -0.447 0.000 0.835 88 D CB 1.490 42.148 40.800 -0.237 0.000 1.086 88 D HN 0.283 nan 8.370 nan 0.000 0.510 89 E N -0.351 119.393 120.200 -0.759 0.000 2.275 89 E HA 0.207 4.556 4.350 -0.001 0.000 0.270 89 E C -0.756 175.164 176.600 -1.134 0.000 0.882 89 E CA -0.552 55.410 56.400 -0.729 0.000 0.758 89 E CB 1.680 31.228 29.700 -0.252 0.000 1.195 89 E HN 0.023 nan 8.360 nan 0.000 0.419 90 W N 2.198 122.655 121.300 -1.405 0.000 3.239 90 W HA 0.314 4.974 4.660 -0.000 0.000 0.368 90 W C 1.149 177.456 176.519 -0.353 0.000 1.154 90 W CA 0.341 57.225 57.345 -0.768 0.000 1.860 90 W CB 0.664 29.729 29.460 -0.657 0.000 1.094 90 W HN 0.956 nan 8.180 nan 0.000 0.643 91 G N 1.453 110.201 108.800 -0.087 0.000 2.527 91 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.268 91 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.268 91 G C 0.193 175.269 174.900 0.293 0.000 1.175 91 G CA -0.047 45.138 45.100 0.141 0.000 0.962 91 G HN 0.140 nan 8.290 nan 0.000 0.560 92 K N -0.099 120.460 120.400 0.265 0.000 2.090 92 K HA 0.576 4.895 4.320 -0.001 0.000 0.249 92 K C 1.790 178.657 176.600 0.445 0.000 0.995 92 K CA 0.011 56.488 56.287 0.317 0.000 0.914 92 K CB 0.777 33.399 32.500 0.204 0.000 1.057 92 K HN 0.462 nan 8.250 nan 0.000 0.462 93 T N 1.805 116.643 114.554 0.474 0.000 2.653 93 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 93 T C -1.148 173.718 174.700 0.277 0.000 1.035 93 T CA 1.566 63.903 62.100 0.395 0.000 1.154 93 T CB -0.842 68.126 68.868 0.166 0.000 0.862 93 T HN 0.487 nan 8.240 nan 0.000 0.441 94 P HA -0.010 nan 4.420 nan 0.000 0.222 94 P C 0.880 178.295 177.300 0.192 0.000 1.147 94 P CA 0.944 64.146 63.100 0.170 0.000 0.790 94 P CB -0.026 31.758 31.700 0.139 0.000 0.780 95 D N -0.865 119.671 120.400 0.227 0.000 2.149 95 D HA -0.003 4.636 4.640 -0.001 0.000 0.206 95 D C 2.048 178.503 176.300 0.258 0.000 0.967 95 D CA 1.148 55.277 54.000 0.215 0.000 0.848 95 D CB -0.772 40.147 40.800 0.199 0.000 0.998 95 D HN 0.005 nan 8.370 nan 0.000 0.474 96 A N 1.016 124.044 122.820 0.347 0.000 1.908 96 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 96 A C 2.164 179.917 177.584 0.282 0.000 1.181 96 A CA 1.708 53.937 52.037 0.319 0.000 0.627 96 A CB -0.517 18.824 19.000 0.568 0.000 0.818 96 A HN 0.132 nan 8.150 nan 0.000 0.445 97 M N -0.255 119.555 119.600 0.350 0.000 2.159 97 M HA -0.067 4.412 4.480 -0.001 0.000 0.263 97 M C 1.836 178.279 176.300 0.238 0.000 1.063 97 M CA 1.737 57.241 55.300 0.340 0.000 1.110 97 M CB -0.384 32.361 32.600 0.242 0.000 1.374 97 M HN 0.367 nan 8.290 nan 0.000 0.411 98 K N -0.773 119.740 120.400 0.190 0.000 2.097 98 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 98 K C 1.935 178.614 176.600 0.132 0.000 1.050 98 K CA 1.220 57.594 56.287 0.144 0.000 0.938 98 K CB -0.275 32.301 32.500 0.127 0.000 0.718 98 K HN 0.431 nan 8.250 nan 0.000 0.442 99 A N 1.422 124.326 122.820 0.140 0.000 1.855 99 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 99 A C 2.362 179.983 177.584 0.062 0.000 1.191 99 A CA 1.832 53.932 52.037 0.106 0.000 0.613 99 A CB -0.769 18.310 19.000 0.133 0.000 0.829 99 A HN 0.328 nan 8.150 nan 0.000 0.442 100 A N -0.601 122.280 122.820 0.102 0.000 1.908 100 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 100 A C 2.307 180.005 177.584 0.190 0.000 1.181 100 A CA 2.146 54.310 52.037 0.212 0.000 0.627 100 A CB -0.557 18.740 19.000 0.495 0.000 0.818 100 A HN 0.662 nan 8.150 nan 0.000 0.445 101 M N -0.487 119.212 119.600 0.165 0.000 2.175 101 M HA -0.054 4.425 4.480 -0.001 0.000 0.264 101 M C 2.214 178.562 176.300 0.080 0.000 1.063 101 M CA 1.610 56.981 55.300 0.120 0.000 1.119 101 M CB -0.217 32.446 32.600 0.105 0.000 1.377 101 M HN 0.398 nan 8.290 nan 0.000 0.415 102 A N 0.542 123.404 122.820 0.071 0.000 1.902 102 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 102 A C 2.019 179.621 177.584 0.029 0.000 1.181 102 A CA 1.737 53.803 52.037 0.048 0.000 0.623 102 A CB -1.117 17.913 19.000 0.050 0.000 0.818 102 A HN 0.608 nan 8.150 nan 0.000 0.443 103 L N -0.205 121.025 121.223 0.011 0.000 2.042 103 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 103 L C 2.093 178.950 176.870 -0.021 0.000 1.076 103 L CA 2.388 57.204 54.840 -0.040 0.000 0.749 103 L CB -0.631 41.346 42.059 -0.135 0.000 0.893 103 L HN 0.359 nan 8.230 nan 0.000 0.432 104 E N 0.032 120.250 120.200 0.031 0.000 2.072 104 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 104 E C 2.179 178.803 176.600 0.041 0.000 0.982 104 E CA 0.964 57.391 56.400 0.044 0.000 0.803 104 E CB -0.228 29.519 29.700 0.079 0.000 0.755 104 E HN 0.565 nan 8.360 nan 0.000 0.453 105 K N 0.912 121.337 120.400 0.041 0.000 2.097 105 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 105 K C 2.194 178.816 176.600 0.037 0.000 1.049 105 K CA 0.901 57.212 56.287 0.039 0.000 0.933 105 K CB -0.079 32.443 32.500 0.036 0.000 0.717 105 K HN -0.003 nan 8.250 nan 0.000 0.442 106 K N 1.350 121.767 120.400 0.027 0.000 2.002 106 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 106 K C 2.162 178.784 176.600 0.037 0.000 1.048 106 K CA 1.066 57.369 56.287 0.025 0.000 0.930 106 K CB -0.071 32.434 32.500 0.009 0.000 0.714 106 K HN 0.055 nan 8.250 nan 0.000 0.438 107 L N 0.986 122.223 121.223 0.024 0.000 2.083 107 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 107 L C 2.381 179.324 176.870 0.122 0.000 1.083 107 L CA 1.265 56.138 54.840 0.055 0.000 0.752 107 L CB -0.606 41.429 42.059 -0.040 0.000 0.899 107 L HN 0.331 nan 8.230 nan 0.000 0.433 108 N N -0.046 118.713 118.700 0.098 0.000 2.120 108 N HA -0.254 4.486 4.740 -0.001 0.000 0.188 108 N C 1.882 177.445 175.510 0.088 0.000 1.024 108 N CA 1.318 54.430 53.050 0.104 0.000 0.852 108 N CB -0.011 38.520 38.487 0.073 0.000 1.003 108 N HN 0.135 nan 8.380 nan 0.000 0.424 109 Q N 0.108 119.950 119.800 0.069 0.000 2.084 109 Q HA 0.104 4.444 4.340 -0.001 0.000 0.202 109 Q C 1.873 177.916 176.000 0.071 0.000 0.978 109 Q CA 1.833 57.672 55.803 0.060 0.000 0.844 109 Q CB -0.737 28.029 28.738 0.047 0.000 0.898 109 Q HN 0.439 nan 8.270 nan 0.000 0.426 110 A N -0.098 122.772 122.820 0.084 0.000 1.940 110 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 110 A C 2.074 179.718 177.584 0.101 0.000 1.176 110 A CA 1.429 53.522 52.037 0.093 0.000 0.631 110 A CB -0.691 18.378 19.000 0.115 0.000 0.814 110 A HN 0.443 nan 8.150 nan 0.000 0.446 111 L N -0.879 120.417 121.223 0.122 0.000 2.072 111 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 111 L C 2.439 179.378 176.870 0.115 0.000 1.079 111 L CA 0.810 55.720 54.840 0.117 0.000 0.752 111 L CB -0.469 41.684 42.059 0.156 0.000 0.906 111 L HN 0.342 nan 8.230 nan 0.000 0.436 112 L N -0.426 120.853 121.223 0.093 0.000 2.191 112 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 112 L C 2.008 178.941 176.870 0.105 0.000 1.103 112 L CA 0.827 55.714 54.840 0.079 0.000 0.769 112 L CB -0.504 41.582 42.059 0.044 0.000 0.908 112 L HN 0.316 nan 8.230 nan 0.000 0.438 113 D N -0.215 120.239 120.400 0.089 0.000 2.137 113 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 113 D C 2.046 178.393 176.300 0.079 0.000 0.970 113 D CA 0.771 54.816 54.000 0.076 0.000 0.837 113 D CB 0.020 40.854 40.800 0.057 0.000 0.981 113 D HN 0.138 nan 8.370 nan 0.000 0.475 114 L N 0.704 121.978 121.223 0.084 0.000 2.201 114 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 114 L C 1.992 178.915 176.870 0.088 0.000 1.105 114 L CA 1.664 56.544 54.840 0.066 0.000 0.775 114 L CB -0.571 41.519 42.059 0.052 0.000 0.913 114 L HN 0.121 nan 8.230 nan 0.000 0.440 115 H N -0.647 118.446 119.070 0.039 0.000 2.436 115 H HA 0.088 4.643 4.556 -0.001 0.000 0.294 115 H C 1.883 177.234 175.328 0.038 0.000 1.048 115 H CA 1.119 57.194 56.048 0.046 0.000 1.353 115 H CB 0.382 30.175 29.762 0.052 0.000 1.414 115 H HN 0.421 nan 8.280 nan 0.000 0.536 116 A N 1.037 123.969 122.820 0.187 0.000 1.968 116 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 116 A C 2.467 180.071 177.584 0.034 0.000 1.169 116 A CA 0.970 53.080 52.037 0.122 0.000 0.638 116 A CB -0.603 18.459 19.000 0.103 0.000 0.812 116 A HN 0.392 nan 8.150 nan 0.000 0.446 117 L N 0.023 121.258 121.223 0.020 0.000 2.056 117 L HA 0.035 4.374 4.340 -0.001 0.000 0.207 117 L C 2.379 179.228 176.870 -0.035 0.000 1.078 117 L CA 2.204 57.039 54.840 -0.007 0.000 0.749 117 L CB -0.925 41.130 42.059 -0.008 0.000 0.901 117 L HN 0.285 nan 8.230 nan 0.000 0.433 118 G N -1.820 106.943 108.800 -0.061 0.000 2.448 118 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 118 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 118 G C 1.573 176.412 174.900 -0.102 0.000 1.127 118 G CA 0.892 45.941 45.100 -0.086 0.000 0.766 118 G HN 0.465 nan 8.290 nan 0.000 0.552 119 S N 0.524 116.152 115.700 -0.121 0.000 2.414 119 S HA 0.188 4.657 4.470 -0.001 0.000 0.227 119 S C 2.708 177.291 174.600 -0.028 0.000 1.022 119 S CA 0.789 58.944 58.200 -0.075 0.000 0.958 119 S CB -0.074 63.103 63.200 -0.039 0.000 0.797 119 S HN 0.550 nan 8.310 nan 0.000 0.493 120 A N 2.002 124.809 122.820 -0.022 0.000 1.898 120 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 120 A C 1.825 179.398 177.584 -0.018 0.000 1.181 120 A CA 0.957 52.986 52.037 -0.012 0.000 0.620 120 A CB -0.197 18.798 19.000 -0.010 0.000 0.819 120 A HN 0.229 nan 8.150 nan 0.000 0.442 121 R N 0.734 121.219 120.500 -0.026 0.000 2.363 121 R HA 0.069 4.408 4.340 -0.001 0.000 0.236 121 R C 0.074 176.364 176.300 -0.017 0.000 0.966 121 R CA 0.797 56.881 56.100 -0.027 0.000 1.100 121 R CB -1.459 28.816 30.300 -0.042 0.000 1.125 121 R HN 0.668 nan 8.270 nan 0.000 0.514 122 T N -0.169 114.376 114.554 -0.015 0.000 3.361 122 T HA -0.213 4.137 4.350 -0.001 0.000 0.417 122 T C -0.243 174.460 174.700 0.005 0.000 0.769 122 T CA 0.734 62.830 62.100 -0.007 0.000 2.085 122 T CB -1.260 67.608 68.868 0.000 0.000 1.689 122 T HN 0.187 nan 8.240 nan 0.000 0.639 123 D N 1.937 122.339 120.400 0.003 0.000 2.458 123 D HA 0.307 4.947 4.640 -0.001 0.000 0.258 123 D C -0.681 175.640 176.300 0.035 0.000 1.134 123 D CA -2.519 51.505 54.000 0.039 0.000 0.915 123 D CB 1.491 42.327 40.800 0.061 0.000 1.028 123 D HN 0.217 nan 8.370 nan 0.000 0.508 124 P HA -0.165 nan 4.420 nan 0.000 0.221 124 P C 1.321 178.668 177.300 0.078 0.000 1.150 124 P CA 0.740 63.867 63.100 0.046 0.000 0.800 124 P CB 0.260 31.991 31.700 0.052 0.000 0.787 125 H N 0.428 119.517 119.070 0.031 0.000 2.357 125 H HA -0.068 4.488 4.556 -0.001 0.000 0.301 125 H C 1.910 177.284 175.328 0.077 0.000 1.082 125 H CA 1.048 57.122 56.048 0.043 0.000 1.342 125 H CB -0.381 29.380 29.762 -0.002 0.000 1.389 125 H HN -0.005 nan 8.280 nan 0.000 0.511 126 L N 0.589 121.886 121.223 0.123 0.000 2.056 126 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 126 L C 2.739 179.672 176.870 0.104 0.000 1.078 126 L CA 1.427 56.330 54.840 0.105 0.000 0.749 126 L CB -0.975 41.150 42.059 0.110 0.000 0.901 126 L HN 0.289 nan 8.230 nan 0.000 0.433 127 C N -0.088 119.218 119.300 0.009 0.000 2.413 127 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 127 C C 2.519 177.600 174.990 0.152 0.000 1.228 127 C CA 1.219 60.216 59.018 -0.035 0.000 1.731 127 C CB -1.112 26.521 27.740 -0.178 0.000 2.042 127 C HN 0.736 nan 8.230 nan 0.000 0.468 128 D N -0.410 120.044 120.400 0.090 0.000 2.097 128 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 128 D C 1.891 178.264 176.300 0.122 0.000 0.989 128 D CA 1.213 55.265 54.000 0.087 0.000 0.827 128 D CB -0.364 40.451 40.800 0.026 0.000 0.966 128 D HN 0.490 nan 8.370 nan 0.000 0.456 129 F N 0.745 120.646 119.950 -0.081 0.000 2.091 129 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 129 F C 1.862 177.776 175.800 0.189 0.000 1.103 129 F CA 1.517 59.502 58.000 -0.024 0.000 1.228 129 F CB -0.195 38.699 39.000 -0.176 0.000 0.984 129 F HN 0.019 nan 8.300 nan 0.000 0.477 130 L N 0.030 121.373 121.223 0.201 0.000 2.027 130 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 130 L C 2.399 179.372 176.870 0.172 0.000 1.074 130 L CA 1.645 56.591 54.840 0.176 0.000 0.745 130 L CB -0.980 41.222 42.059 0.237 0.000 0.898 130 L HN 0.163 nan 8.230 nan 0.000 0.433 131 E N -0.318 119.981 120.200 0.165 0.000 2.171 131 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 131 E C 2.019 178.642 176.600 0.037 0.000 0.997 131 E CA 1.812 58.268 56.400 0.093 0.000 0.810 131 E CB -0.115 29.646 29.700 0.103 0.000 0.738 131 E HN 0.485 nan 8.360 nan 0.000 0.467 132 T N -0.703 113.876 114.554 0.041 0.000 2.976 132 T HA -0.004 4.346 4.350 -0.001 0.000 0.257 132 T C 1.387 175.933 174.700 -0.256 0.000 1.051 132 T CA 0.660 62.720 62.100 -0.067 0.000 1.141 132 T CB 0.021 68.891 68.868 0.003 0.000 0.881 132 T HN 0.313 nan 8.240 nan 0.000 0.461 133 H N -1.505 117.433 119.070 -0.219 0.000 2.874 133 H HA 0.307 4.863 4.556 -0.001 0.000 0.264 133 H C 0.891 175.878 175.328 -0.567 0.000 1.007 133 H CA 0.289 56.101 56.048 -0.393 0.000 1.207 133 H CB 0.643 30.065 29.762 -0.566 0.000 1.487 133 H HN 0.339 nan 8.280 nan 0.000 0.505 134 F N -0.170 119.730 119.950 -0.084 0.000 2.495 134 F HA 0.111 4.637 4.527 -0.000 0.000 0.272 134 F C 2.205 178.007 175.800 0.003 0.000 0.919 134 F CA -0.130 57.856 58.000 -0.023 0.000 1.178 134 F CB -0.078 38.918 39.000 -0.007 0.000 1.030 134 F HN -0.143 nan 8.300 nan 0.000 0.777 135 L N 0.544 121.877 121.223 0.183 0.000 2.021 135 L HA -0.283 4.056 4.340 -0.001 0.000 0.215 135 L C 1.918 178.809 176.870 0.035 0.000 1.074 135 L CA 2.177 57.070 54.840 0.089 0.000 0.760 135 L CB -0.542 41.538 42.059 0.035 0.000 0.889 135 L HN 0.221 nan 8.230 nan 0.000 0.433 136 D N -0.677 119.722 120.400 -0.002 0.000 2.162 136 D HA -0.163 4.477 4.640 -0.001 0.000 0.203 136 D C 2.108 178.386 176.300 -0.037 0.000 0.967 136 D CA 0.670 54.653 54.000 -0.028 0.000 0.840 136 D CB 0.174 40.943 40.800 -0.052 0.000 0.972 136 D HN 0.096 nan 8.370 nan 0.000 0.482 137 E N 0.556 120.721 120.200 -0.057 0.000 2.118 137 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 137 E C 1.952 178.538 176.600 -0.024 0.000 0.992 137 E CA 0.788 57.145 56.400 -0.071 0.000 0.804 137 E CB -0.111 29.508 29.700 -0.134 0.000 0.741 137 E HN 0.485 nan 8.360 nan 0.000 0.458 138 E N 0.177 120.390 120.200 0.023 0.000 2.112 138 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 138 E C 2.336 178.950 176.600 0.023 0.000 0.979 138 E CA 0.349 56.778 56.400 0.049 0.000 0.814 138 E CB -0.145 29.616 29.700 0.103 0.000 0.762 138 E HN 0.091 nan 8.360 nan 0.000 0.460 139 V N 1.832 121.753 119.914 0.012 0.000 2.358 139 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 139 V C 2.304 178.390 176.094 -0.013 0.000 1.047 139 V CA 1.616 63.916 62.300 0.000 0.000 1.035 139 V CB -0.334 31.486 31.823 -0.006 0.000 0.658 139 V HN 0.204 nan 8.190 nan 0.000 0.452 140 K N -0.490 119.895 120.400 -0.024 0.000 2.057 140 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 140 K C 2.102 178.677 176.600 -0.041 0.000 1.049 140 K CA 1.384 57.649 56.287 -0.037 0.000 0.931 140 K CB -0.377 32.094 32.500 -0.047 0.000 0.714 140 K HN 0.264 nan 8.250 nan 0.000 0.440 141 L N 1.582 122.784 121.223 -0.034 0.000 2.093 141 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 141 L C 1.879 178.736 176.870 -0.021 0.000 1.085 141 L CA 1.451 56.269 54.840 -0.036 0.000 0.755 141 L CB -0.247 41.794 42.059 -0.030 0.000 0.904 141 L HN 0.125 nan 8.230 nan 0.000 0.435 142 I N -0.564 120.004 120.570 -0.004 0.000 2.202 142 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 142 I C 2.452 178.561 176.117 -0.013 0.000 1.091 142 I CA 1.271 62.575 61.300 0.007 0.000 1.368 142 I CB -0.367 37.643 38.000 0.018 0.000 1.058 142 I HN 0.220 nan 8.210 nan 0.000 0.410 143 K N 1.809 122.194 120.400 -0.024 0.000 2.063 143 K HA -0.244 4.075 4.320 -0.001 0.000 0.208 143 K C 2.035 178.596 176.600 -0.066 0.000 1.048 143 K CA 1.736 58.002 56.287 -0.035 0.000 0.928 143 K CB -0.274 32.206 32.500 -0.033 0.000 0.713 143 K HN 0.109 nan 8.250 nan 0.000 0.442 144 K N -0.272 120.070 120.400 -0.097 0.000 2.057 144 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 144 K C 2.034 178.446 176.600 -0.314 0.000 1.049 144 K CA 1.786 57.953 56.287 -0.200 0.000 0.931 144 K CB -0.089 32.302 32.500 -0.182 0.000 0.714 144 K HN 0.202 nan 8.250 nan 0.000 0.440 145 M N -0.532 118.976 119.600 -0.153 0.000 2.254 145 M HA -0.033 4.446 4.480 -0.001 0.000 0.265 145 M C 2.204 178.499 176.300 -0.009 0.000 1.066 145 M CA 1.487 56.749 55.300 -0.063 0.000 1.123 145 M CB -0.174 32.466 32.600 0.066 0.000 1.388 145 M HN 0.312 nan 8.290 nan 0.000 0.425 146 G N 0.119 108.909 108.800 -0.016 0.000 2.422 146 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 146 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 146 G C 1.017 175.920 174.900 0.006 0.000 1.140 146 G CA 0.920 46.022 45.100 0.004 0.000 0.775 146 G HN 0.310 nan 8.290 nan 0.000 0.545 147 D N -0.102 120.287 120.400 -0.019 0.000 2.117 147 D HA -0.041 4.599 4.640 -0.001 0.000 0.198 147 D C 2.218 178.581 176.300 0.105 0.000 0.982 147 D CA 0.715 54.724 54.000 0.014 0.000 0.828 147 D CB -0.210 40.578 40.800 -0.020 0.000 0.967 147 D HN 0.238 nan 8.370 nan 0.000 0.464 148 H N 0.088 119.118 119.070 -0.067 0.000 2.357 148 H HA 0.049 4.604 4.556 -0.001 0.000 0.301 148 H C 2.257 177.552 175.328 -0.055 0.000 1.082 148 H CA 0.555 56.538 56.048 -0.108 0.000 1.342 148 H CB -0.538 29.104 29.762 -0.199 0.000 1.389 148 H HN 0.137 nan 8.280 nan 0.000 0.511 149 L N -0.403 120.889 121.223 0.115 0.000 2.046 149 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 149 L C 2.331 179.245 176.870 0.073 0.000 1.077 149 L CA 1.547 56.439 54.840 0.086 0.000 0.747 149 L CB -0.505 41.598 42.059 0.073 0.000 0.896 149 L HN 0.240 nan 8.230 nan 0.000 0.432 150 T N -0.634 113.948 114.554 0.047 0.000 2.833 150 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 150 T C 1.708 176.446 174.700 0.064 0.000 1.054 150 T CA 1.091 63.211 62.100 0.033 0.000 1.135 150 T CB -0.159 68.715 68.868 0.010 0.000 0.869 150 T HN 0.309 nan 8.240 nan 0.000 0.466 151 N N 0.958 119.685 118.700 0.046 0.000 2.250 151 N HA 0.115 4.854 4.740 -0.001 0.000 0.181 151 N C 1.880 177.401 175.510 0.018 0.000 1.017 151 N CA 0.664 53.726 53.050 0.020 0.000 0.866 151 N CB -0.231 38.242 38.487 -0.023 0.000 0.985 151 N HN 0.346 nan 8.380 nan 0.000 0.429 152 L N 0.505 121.741 121.223 0.022 0.000 2.056 152 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 152 L C 2.464 179.374 176.870 0.067 0.000 1.078 152 L CA 1.032 55.885 54.840 0.022 0.000 0.749 152 L CB -0.600 41.474 42.059 0.025 0.000 0.901 152 L HN 0.318 nan 8.230 nan 0.000 0.433 153 H N 0.914 119.989 119.070 0.008 0.000 2.491 153 H HA -0.136 4.419 4.556 -0.001 0.000 0.290 153 H C 2.277 177.609 175.328 0.007 0.000 1.050 153 H CA 1.282 57.339 56.048 0.015 0.000 1.309 153 H CB 0.229 30.003 29.762 0.021 0.000 1.392 153 H HN 0.284 nan 8.280 nan 0.000 0.554 154 R N 0.615 121.189 120.500 0.123 0.000 2.153 154 R HA 0.045 4.385 4.340 -0.001 0.000 0.218 154 R C 0.972 177.268 176.300 -0.007 0.000 1.072 154 R CA 0.174 56.314 56.100 0.066 0.000 0.990 154 R CB -0.044 30.298 30.300 0.069 0.000 0.889 154 R HN 0.227 nan 8.270 nan 0.000 0.452 155 L N 1.609 122.822 121.223 -0.017 0.000 2.650 155 L HA 0.166 4.506 4.340 -0.001 0.000 0.239 155 L C 0.844 177.688 176.870 -0.044 0.000 1.412 155 L CA -0.102 54.720 54.840 -0.029 0.000 1.219 155 L CB 0.280 42.322 42.059 -0.029 0.000 1.534 155 L HN 0.425 nan 8.230 nan 0.000 0.430 156 G N -0.690 108.072 108.800 -0.063 0.000 2.443 156 G HA2 0.306 4.265 3.960 -0.001 0.000 0.188 156 G HA3 0.306 4.265 3.960 -0.001 0.000 0.188 156 G C 0.756 175.624 174.900 -0.053 0.000 1.654 156 G CA 0.631 45.685 45.100 -0.076 0.000 0.685 156 G HN 0.400 nan 8.290 nan 0.000 0.694 157 G N 0.979 109.746 108.800 -0.055 0.000 3.311 157 G HA2 0.399 4.358 3.960 -0.001 0.000 0.169 157 G HA3 0.399 4.358 3.960 -0.001 0.000 0.169 157 G C 0.070 174.958 174.900 -0.020 0.000 1.852 157 G CA 0.918 45.998 45.100 -0.033 0.000 1.010 157 G HN 0.356 nan 8.290 nan 0.000 0.530 158 P HA -0.092 nan 4.420 nan 0.000 0.210 158 P C 0.674 177.971 177.300 -0.006 0.000 1.185 158 P CA 1.164 64.260 63.100 -0.006 0.000 0.924 158 P CB -0.227 31.472 31.700 -0.001 0.000 0.786 159 E N 0.507 120.707 120.200 -0.001 0.000 2.565 159 E HA 0.206 4.555 4.350 -0.001 0.000 0.212 159 E C 0.838 177.435 176.600 -0.005 0.000 1.341 159 E CA -0.454 55.947 56.400 0.001 0.000 1.236 159 E CB -0.721 28.985 29.700 0.011 0.000 1.246 159 E HN 0.334 nan 8.360 nan 0.000 0.446 160 A N 0.000 122.814 122.820 -0.011 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 160 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486