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 1guk_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKLYYFNGRG RMESIRWLLA AAGVEFEEEF LETREQYEKM QKDGHLLFGQ DATA SEQUENCE VPLVEIDGMM LTQTRAILSY LAAKYNLYGK DLKERVRIDM YADGTQDLMM DATA SEQUENCE MIAVAPFKTP KEKEESYDLI LSRAKTRYFP VFEKILKDHG EAFLVGNQLS DATA SEQUENCE WADIQLLEAI LMVEELSAPV LSDFPLLQAF KTRISNIPTI KKFLQPGSQR DATA SEQUENCE KPPPDGPYVE VVRIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.361 177.300 0.101 0.000 1.155 5 P CA 0.000 63.166 63.100 0.111 0.000 0.800 5 P CB 0.000 31.762 31.700 0.104 0.000 0.726 6 K N 1.590 122.040 120.400 0.083 0.000 2.690 6 K HA 0.433 4.752 4.320 -0.002 0.000 0.243 6 K C -0.673 175.932 176.600 0.010 0.000 0.982 6 K CA -0.554 55.738 56.287 0.008 0.000 0.955 6 K CB 1.478 33.973 32.500 -0.008 0.000 1.185 6 K HN 0.299 nan 8.250 nan 0.000 0.467 7 L N 3.056 124.260 121.223 -0.032 0.000 2.326 7 L HA 0.424 4.763 4.340 -0.002 0.000 0.278 7 L C -0.586 176.230 176.870 -0.091 0.000 1.092 7 L CA -0.662 54.189 54.840 0.018 0.000 0.810 7 L CB -0.013 42.050 42.059 0.006 0.000 1.153 7 L HN 0.414 nan 8.230 nan 0.000 0.439 8 Y N 2.597 122.887 120.300 -0.018 0.000 2.376 8 Y HA 0.650 5.199 4.550 -0.001 0.000 0.340 8 Y C -0.267 175.690 175.900 0.095 0.000 0.965 8 Y CA -0.565 57.526 58.100 -0.015 0.000 1.078 8 Y CB 1.630 40.081 38.460 -0.015 0.000 1.193 8 Y HN 0.428 nan 8.280 nan 0.000 0.452 9 Y N 0.889 121.192 120.300 0.004 0.000 3.069 9 Y HA 0.321 4.870 4.550 -0.001 0.000 0.401 9 Y C -1.594 174.318 175.900 0.020 0.000 1.245 9 Y CA -2.207 55.835 58.100 -0.097 0.000 1.142 9 Y CB 0.392 38.878 38.460 0.044 0.000 1.904 9 Y HN 0.382 nan 8.280 nan 0.000 0.431 10 F N 1.251 121.106 119.950 -0.158 0.000 2.408 10 F HA 0.224 4.750 4.527 -0.001 0.000 0.303 10 F C 1.079 177.230 175.800 0.586 0.000 1.268 10 F CA -0.167 57.939 58.000 0.178 0.000 1.218 10 F CB 0.102 39.159 39.000 0.095 0.000 1.283 10 F HN 0.399 nan 8.300 nan 0.000 0.545 11 N N 0.330 119.422 118.700 0.654 0.000 3.245 11 N HA 0.377 5.116 4.740 -0.002 0.000 0.296 11 N C -0.400 175.257 175.510 0.246 0.000 1.254 11 N CA 0.065 53.256 53.050 0.236 0.000 1.190 11 N CB -0.376 37.888 38.487 -0.373 0.000 1.460 11 N HN 0.787 nan 8.380 nan 0.000 0.538 12 G N 0.061 109.071 108.800 0.350 0.000 2.619 12 G HA2 0.240 4.199 3.960 -0.002 0.000 0.305 12 G HA3 0.240 4.199 3.960 -0.002 0.000 0.305 12 G C 0.306 175.270 174.900 0.106 0.000 1.330 12 G CA -0.537 44.517 45.100 -0.078 0.000 0.789 12 G HN 0.240 nan 8.290 nan 0.000 0.487 13 R N -0.567 119.861 120.500 -0.121 0.000 2.040 13 R HA 0.320 4.659 4.340 -0.002 0.000 0.219 13 R C 2.076 178.562 176.300 0.311 0.000 1.216 13 R CA 1.282 57.462 56.100 0.134 0.000 0.952 13 R CB -0.944 29.399 30.300 0.071 0.000 0.833 13 R HN 1.190 nan 8.270 nan 0.000 0.456 14 G N 0.712 109.722 108.800 0.351 0.000 2.627 14 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.312 14 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.312 14 G C 0.601 175.609 174.900 0.178 0.000 1.299 14 G CA 1.020 46.417 45.100 0.495 0.000 0.989 14 G HN 0.393 nan 8.290 nan 0.000 0.547 15 R N -0.616 119.870 120.500 -0.023 0.000 2.275 15 R HA 0.343 4.682 4.340 -0.002 0.000 0.199 15 R C 2.782 178.908 176.300 -0.289 0.000 0.989 15 R CA 1.022 57.038 56.100 -0.140 0.000 1.016 15 R CB -0.116 30.134 30.300 -0.083 0.000 0.918 15 R HN 0.480 nan 8.270 nan 0.000 0.473 16 M N -0.845 118.449 119.600 -0.510 0.000 2.486 16 M HA -0.018 4.461 4.480 -0.002 0.000 0.264 16 M C 1.620 177.899 176.300 -0.035 0.000 1.125 16 M CA 0.855 55.977 55.300 -0.295 0.000 1.144 16 M CB 0.155 32.575 32.600 -0.300 0.000 1.353 16 M HN -0.005 nan 8.290 nan 0.000 0.466 17 E N 1.102 121.345 120.200 0.072 0.000 2.086 17 E HA -0.164 4.185 4.350 -0.002 0.000 0.200 17 E C 1.697 178.480 176.600 0.304 0.000 1.012 17 E CA 2.291 58.843 56.400 0.254 0.000 0.812 17 E CB -0.060 29.811 29.700 0.285 0.000 0.743 17 E HN 0.334 nan 8.360 nan 0.000 0.453 18 S N -0.399 115.395 115.700 0.157 0.000 2.447 18 S HA -0.070 4.399 4.470 -0.002 0.000 0.233 18 S C 1.926 176.596 174.600 0.117 0.000 1.006 18 S CA 1.068 59.346 58.200 0.130 0.000 0.957 18 S CB -0.220 63.045 63.200 0.109 0.000 0.773 18 S HN 0.295 nan 8.310 nan 0.000 0.507 19 I N 1.186 121.772 120.570 0.026 0.000 2.333 19 I HA -0.085 4.084 4.170 -0.002 0.000 0.246 19 I C 2.638 178.665 176.117 -0.150 0.000 1.106 19 I CA 0.777 62.028 61.300 -0.081 0.000 1.411 19 I CB -0.227 37.696 38.000 -0.127 0.000 1.082 19 I HN 0.158 nan 8.210 nan 0.000 0.420 20 R N 0.121 120.550 120.500 -0.119 0.000 2.080 20 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 20 R C 2.148 178.312 176.300 -0.226 0.000 1.137 20 R CA 1.969 57.918 56.100 -0.251 0.000 0.943 20 R CB -0.660 29.744 30.300 0.173 0.000 0.846 20 R HN 0.318 nan 8.270 nan 0.000 0.431 21 W N 1.036 122.124 121.300 -0.353 0.000 2.305 21 W HA -0.247 4.412 4.660 -0.001 0.000 0.308 21 W C 2.183 178.503 176.519 -0.332 0.000 1.226 21 W CA 1.090 58.113 57.345 -0.537 0.000 1.253 21 W CB -0.499 28.805 29.460 -0.260 0.000 1.146 21 W HN 0.140 nan 8.180 nan 0.000 0.507 22 L N -0.353 120.908 121.223 0.063 0.000 2.072 22 L HA -0.055 4.284 4.340 -0.002 0.000 0.205 22 L C 2.075 178.917 176.870 -0.047 0.000 1.079 22 L CA 1.733 56.595 54.840 0.038 0.000 0.752 22 L CB -1.107 40.937 42.059 -0.025 0.000 0.906 22 L HN -0.026 nan 8.230 nan 0.000 0.436 23 L N -0.151 120.993 121.223 -0.132 0.000 1.989 23 L HA -0.240 4.099 4.340 -0.002 0.000 0.211 23 L C 2.738 179.561 176.870 -0.078 0.000 1.071 23 L CA 1.692 56.441 54.840 -0.150 0.000 0.749 23 L CB -1.118 40.734 42.059 -0.345 0.000 0.890 23 L HN 0.374 nan 8.230 nan 0.000 0.431 24 A N -0.135 122.650 122.820 -0.057 0.000 1.873 24 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 24 A C 2.470 180.027 177.584 -0.045 0.000 1.193 24 A CA 2.109 54.143 52.037 -0.005 0.000 0.629 24 A CB -1.026 17.796 19.000 -0.296 0.000 0.826 24 A HN 0.433 nan 8.150 nan 0.000 0.447 25 A N -0.689 122.090 122.820 -0.068 0.000 2.070 25 A HA 0.244 4.563 4.320 -0.002 0.000 0.220 25 A C 2.256 179.834 177.584 -0.010 0.000 1.159 25 A CA 1.757 53.796 52.037 0.004 0.000 0.656 25 A CB -0.693 18.353 19.000 0.077 0.000 0.800 25 A HN 1.105 nan 8.150 nan 0.000 0.453 26 A N -1.518 121.263 122.820 -0.065 0.000 2.169 26 A HA 0.406 4.725 4.320 -0.002 0.000 0.212 26 A C 1.704 179.186 177.584 -0.170 0.000 1.153 26 A CA 1.130 53.082 52.037 -0.142 0.000 0.756 26 A CB -0.857 17.957 19.000 -0.310 0.000 0.813 26 A HN 1.885 nan 8.150 nan 0.000 0.471 27 G N -1.127 107.609 108.800 -0.106 0.000 2.248 27 G HA2 -0.101 3.859 3.960 -0.002 0.000 0.263 27 G HA3 -0.101 3.859 3.960 -0.002 0.000 0.263 27 G C -0.210 174.619 174.900 -0.119 0.000 1.082 27 G CA 0.181 45.234 45.100 -0.079 0.000 0.863 27 G HN 0.901 nan 8.290 nan 0.000 0.495 28 V N 0.279 120.121 119.914 -0.119 0.000 2.444 28 V HA 0.393 4.512 4.120 -0.002 0.000 0.294 28 V C 0.369 176.508 176.094 0.076 0.000 1.022 28 V CA -0.927 61.301 62.300 -0.119 0.000 0.850 28 V CB 1.777 33.398 31.823 -0.336 0.000 0.992 28 V HN 0.450 nan 8.190 nan 0.000 0.426 29 E N 4.827 125.065 120.200 0.063 0.000 2.289 29 E HA 0.498 4.847 4.350 -0.002 0.000 0.278 29 E C -1.010 175.703 176.600 0.189 0.000 1.032 29 E CA -0.104 56.345 56.400 0.081 0.000 0.854 29 E CB 1.136 30.836 29.700 -0.000 0.000 1.046 29 E HN 0.574 nan 8.360 nan 0.000 0.409 30 F N -0.432 119.511 119.950 -0.011 0.000 2.603 30 F HA 0.587 5.114 4.527 -0.001 0.000 0.317 30 F C -0.462 175.323 175.800 -0.025 0.000 1.066 30 F CA -1.285 56.708 58.000 -0.011 0.000 0.941 30 F CB 1.257 40.258 39.000 0.001 0.000 1.291 30 F HN 0.254 nan 8.300 nan 0.000 0.472 31 E N 0.924 121.213 120.200 0.149 0.000 2.221 31 E HA 0.462 4.811 4.350 -0.002 0.000 0.268 31 E C -1.224 175.379 176.600 0.005 0.000 0.933 31 E CA -0.602 55.792 56.400 -0.009 0.000 0.809 31 E CB 1.975 31.654 29.700 -0.035 0.000 1.190 31 E HN 0.842 nan 8.360 nan 0.000 0.406 32 E N 1.401 121.520 120.200 -0.134 0.000 2.412 32 E HA 0.450 4.799 4.350 -0.002 0.000 0.255 32 E C -1.105 175.197 176.600 -0.496 0.000 0.933 32 E CA -0.925 55.277 56.400 -0.329 0.000 0.823 32 E CB 1.802 31.223 29.700 -0.466 0.000 1.352 32 E HN 0.298 nan 8.360 nan 0.000 0.406 33 E N 0.629 120.400 120.200 -0.716 0.000 2.539 33 E HA 0.212 4.561 4.350 -0.002 0.000 0.332 33 E C -1.971 174.369 176.600 -0.433 0.000 0.910 33 E CA -0.157 55.932 56.400 -0.519 0.000 0.785 33 E CB 0.295 29.634 29.700 -0.601 0.000 1.406 33 E HN 0.244 nan 8.360 nan 0.000 0.391 34 F N 3.353 123.317 119.950 0.025 0.000 2.412 34 F HA 0.346 4.873 4.527 -0.001 0.000 0.348 34 F C 0.326 176.182 175.800 0.094 0.000 1.102 34 F CA -0.664 57.387 58.000 0.084 0.000 1.196 34 F CB 0.646 39.709 39.000 0.105 0.000 1.144 34 F HN 0.380 nan 8.300 nan 0.000 0.541 35 L N 3.934 125.299 121.223 0.237 0.000 2.363 35 L HA 0.139 4.478 4.340 -0.002 0.000 0.286 35 L C 0.904 177.933 176.870 0.265 0.000 1.106 35 L CA 0.595 55.539 54.840 0.173 0.000 0.859 35 L CB -0.069 41.968 42.059 -0.037 0.000 1.223 35 L HN 0.689 nan 8.230 nan 0.000 0.446 36 E N 0.937 121.271 120.200 0.225 0.000 2.033 36 E HA 0.089 4.438 4.350 -0.002 0.000 0.194 36 E C 0.289 176.984 176.600 0.158 0.000 0.960 36 E CA 0.989 57.503 56.400 0.189 0.000 0.842 36 E CB 0.267 30.056 29.700 0.148 0.000 0.816 36 E HN 0.652 nan 8.360 nan 0.000 0.468 37 T N -2.518 112.114 114.554 0.130 0.000 2.916 37 T HA 0.370 4.719 4.350 -0.002 0.000 0.292 37 T C 0.527 175.299 174.700 0.121 0.000 1.064 37 T CA -0.724 61.444 62.100 0.114 0.000 1.011 37 T CB 2.373 71.289 68.868 0.080 0.000 1.152 37 T HN 0.144 nan 8.240 nan 0.000 0.510 38 R N 0.710 121.278 120.500 0.113 0.000 2.462 38 R HA -0.344 3.995 4.340 -0.002 0.000 0.238 38 R C 1.905 178.302 176.300 0.161 0.000 0.980 38 R CA 3.007 59.187 56.100 0.134 0.000 0.889 38 R CB -0.729 29.630 30.300 0.098 0.000 0.911 38 R HN 0.911 nan 8.270 nan 0.000 0.448 39 E N -0.614 119.657 120.200 0.118 0.000 2.072 39 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 39 E C 2.182 178.846 176.600 0.108 0.000 0.985 39 E CA 1.079 57.537 56.400 0.097 0.000 0.801 39 E CB -0.150 29.593 29.700 0.070 0.000 0.750 39 E HN 0.520 nan 8.360 nan 0.000 0.452 40 Q N 0.097 119.975 119.800 0.130 0.000 2.077 40 Q HA -0.251 4.088 4.340 -0.002 0.000 0.206 40 Q C 2.107 178.207 176.000 0.166 0.000 0.989 40 Q CA 1.896 57.784 55.803 0.141 0.000 0.853 40 Q CB -0.303 28.529 28.738 0.156 0.000 0.907 40 Q HN 0.364 nan 8.270 nan 0.000 0.418 41 Y N 1.527 121.855 120.300 0.047 0.000 2.114 41 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 41 Y C 1.783 177.693 175.900 0.017 0.000 1.143 41 Y CA 1.834 59.950 58.100 0.027 0.000 1.135 41 Y CB -0.190 38.288 38.460 0.030 0.000 0.980 41 Y HN 0.088 nan 8.280 nan 0.000 0.499 42 E N 0.053 120.208 120.200 -0.075 0.000 2.265 42 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 42 E C 1.985 178.494 176.600 -0.151 0.000 0.996 42 E CA 1.111 57.386 56.400 -0.207 0.000 0.832 42 E CB -0.034 29.634 29.700 -0.054 0.000 0.756 42 E HN 0.583 nan 8.360 nan 0.000 0.491 43 K N 0.250 120.609 120.400 -0.068 0.000 2.007 43 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 43 K C 2.172 178.720 176.600 -0.087 0.000 1.047 43 K CA 1.150 57.406 56.287 -0.052 0.000 0.937 43 K CB -0.087 32.419 32.500 0.011 0.000 0.718 43 K HN 0.064 nan 8.250 nan 0.000 0.438 44 M N 1.086 120.659 119.600 -0.045 0.000 2.106 44 M HA -0.255 4.224 4.480 -0.002 0.000 0.259 44 M C 2.390 178.587 176.300 -0.172 0.000 1.068 44 M CA 1.677 56.968 55.300 -0.015 0.000 1.100 44 M CB -0.413 32.201 32.600 0.023 0.000 1.351 44 M HN 0.176 nan 8.290 nan 0.000 0.404 45 Q N 0.625 120.278 119.800 -0.245 0.000 1.985 45 Q HA -0.184 4.155 4.340 -0.002 0.000 0.207 45 Q C 1.676 177.531 176.000 -0.241 0.000 0.996 45 Q CA 1.460 57.092 55.803 -0.285 0.000 0.851 45 Q CB 0.068 28.564 28.738 -0.402 0.000 0.921 45 Q HN 0.287 nan 8.270 nan 0.000 0.418 46 K N 0.598 120.866 120.400 -0.219 0.000 2.487 46 K HA -0.008 4.311 4.320 -0.002 0.000 0.192 46 K C 0.296 176.769 176.600 -0.211 0.000 1.027 46 K CA 0.479 56.657 56.287 -0.182 0.000 1.054 46 K CB 0.310 32.728 32.500 -0.136 0.000 0.824 46 K HN 0.253 nan 8.250 nan 0.000 0.510 47 D N 0.408 120.618 120.400 -0.316 0.000 2.340 47 D HA 0.074 4.713 4.640 -0.002 0.000 0.217 47 D C 0.689 176.632 176.300 -0.595 0.000 1.081 47 D CA 0.201 53.937 54.000 -0.440 0.000 0.842 47 D CB 0.366 40.848 40.800 -0.529 0.000 0.934 47 D HN 0.269 nan 8.370 nan 0.000 0.511 48 G N 1.470 110.016 108.800 -0.424 0.000 2.256 48 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.272 48 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.272 48 G C 0.654 175.411 174.900 -0.239 0.000 1.076 48 G CA 0.059 44.988 45.100 -0.286 0.000 0.882 48 G HN 0.354 nan 8.290 nan 0.000 0.497 49 H N -0.840 118.141 119.070 -0.149 0.000 2.460 49 H HA 0.230 4.785 4.556 -0.002 0.000 0.297 49 H C 1.754 176.975 175.328 -0.179 0.000 1.023 49 H CA 0.484 56.427 56.048 -0.174 0.000 1.321 49 H CB 0.166 29.798 29.762 -0.218 0.000 1.455 49 H HN 0.421 nan 8.280 nan 0.000 0.539 50 L N 2.415 123.605 121.223 -0.055 0.000 2.282 50 L HA 0.059 4.398 4.340 -0.002 0.000 0.287 50 L C 1.259 178.042 176.870 -0.145 0.000 1.075 50 L CA -0.362 54.430 54.840 -0.080 0.000 0.839 50 L CB 1.123 43.154 42.059 -0.046 0.000 1.219 50 L HN 0.042 nan 8.230 nan 0.000 0.434 51 L N 3.741 124.826 121.223 -0.230 0.000 1.941 51 L HA -0.218 4.122 4.340 -0.002 0.000 0.224 51 L C 1.378 177.910 176.870 -0.564 0.000 1.081 51 L CA 2.301 56.860 54.840 -0.468 0.000 0.784 51 L CB -0.309 41.349 42.059 -0.668 0.000 0.894 51 L HN 0.419 nan 8.230 nan 0.000 0.436 52 F N 0.326 120.275 119.950 -0.002 0.000 2.701 52 F HA 0.397 4.923 4.527 -0.002 0.000 0.295 52 F C 1.499 177.312 175.800 0.021 0.000 1.165 52 F CA -0.042 57.962 58.000 0.006 0.000 1.399 52 F CB -0.798 38.209 39.000 0.012 0.000 0.996 52 F HN 0.262 nan 8.300 nan 0.000 0.513 53 G N 1.408 110.242 108.800 0.056 0.000 2.246 53 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.273 53 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.273 53 G C -0.209 174.801 174.900 0.183 0.000 1.055 53 G CA 0.220 45.359 45.100 0.064 0.000 0.851 53 G HN 0.535 nan 8.290 nan 0.000 0.500 54 Q N -1.837 118.073 119.800 0.182 0.000 2.352 54 Q HA 0.640 4.979 4.340 -0.002 0.000 0.270 54 Q C -0.254 175.849 176.000 0.171 0.000 1.006 54 Q CA -1.002 54.934 55.803 0.222 0.000 0.880 54 Q CB 2.159 31.010 28.738 0.188 0.000 1.392 54 Q HN 0.957 nan 8.270 nan 0.000 0.401 55 V N -1.268 118.751 119.914 0.174 0.000 2.904 55 V HA 0.565 4.684 4.120 -0.002 0.000 0.305 55 V C -2.220 174.006 176.094 0.220 0.000 1.067 55 V CA -1.931 60.469 62.300 0.167 0.000 1.044 55 V CB -0.172 31.732 31.823 0.135 0.000 1.050 55 V HN 0.663 nan 8.190 nan 0.000 0.475 56 P HA 0.292 nan 4.420 nan 0.000 0.269 56 P C -0.915 176.442 177.300 0.094 0.000 1.211 56 P CA 0.026 63.204 63.100 0.131 0.000 0.781 56 P CB 0.258 31.955 31.700 -0.006 0.000 0.877 57 L N 2.384 123.667 121.223 0.100 0.000 2.436 57 L HA 0.574 4.913 4.340 -0.002 0.000 0.268 57 L C -1.492 175.440 176.870 0.104 0.000 0.974 57 L CA -0.477 54.375 54.840 0.020 0.000 0.826 57 L CB 2.277 44.254 42.059 -0.137 0.000 1.291 57 L HN 0.060 nan 8.230 nan 0.000 0.406 58 V N 4.570 124.512 119.914 0.048 0.000 2.439 58 V HA 0.328 4.447 4.120 -0.002 0.000 0.277 58 V C -0.175 175.953 176.094 0.056 0.000 1.008 58 V CA -0.570 61.780 62.300 0.083 0.000 0.846 58 V CB 1.371 33.211 31.823 0.029 0.000 1.031 58 V HN 0.824 nan 8.190 nan 0.000 0.441 59 E N 4.835 125.105 120.200 0.117 0.000 2.328 59 E HA 0.451 4.800 4.350 -0.002 0.000 0.265 59 E C -0.832 175.810 176.600 0.071 0.000 1.057 59 E CA 0.219 56.662 56.400 0.070 0.000 0.916 59 E CB 0.700 30.480 29.700 0.132 0.000 0.993 59 E HN 0.639 nan 8.360 nan 0.000 0.446 60 I N 3.044 123.643 120.570 0.050 0.000 2.842 60 I HA 0.067 4.237 4.170 -0.002 0.000 0.297 60 I C -1.096 175.072 176.117 0.085 0.000 1.380 60 I CA -0.447 60.908 61.300 0.091 0.000 1.018 60 I CB 1.659 39.748 38.000 0.148 0.000 1.311 60 I HN 0.581 nan 8.210 nan 0.000 0.439 61 D N 5.065 125.528 120.400 0.105 0.000 2.792 61 D HA -0.175 4.464 4.640 -0.002 0.000 0.231 61 D C 0.874 177.198 176.300 0.040 0.000 1.160 61 D CA 1.726 55.781 54.000 0.092 0.000 0.697 61 D CB -0.872 40.027 40.800 0.165 0.000 1.070 61 D HN 1.233 nan 8.370 nan 0.000 0.426 62 G N -1.852 106.964 108.800 0.026 0.000 2.179 62 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 62 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 62 G C 0.254 175.141 174.900 -0.022 0.000 0.977 62 G CA 0.502 45.605 45.100 0.004 0.000 0.641 62 G HN 0.446 nan 8.290 nan 0.000 0.533 63 M N -0.057 119.519 119.600 -0.040 0.000 2.528 63 M HA 0.641 5.120 4.480 -0.002 0.000 0.321 63 M C 0.309 176.558 176.300 -0.086 0.000 1.153 63 M CA -0.592 54.659 55.300 -0.081 0.000 0.951 63 M CB 2.063 34.577 32.600 -0.144 0.000 1.705 63 M HN -0.018 nan 8.290 nan 0.000 0.451 64 M N 4.136 123.677 119.600 -0.098 0.000 3.028 64 M HA 0.394 4.873 4.480 -0.002 0.000 0.296 64 M C -1.061 175.170 176.300 -0.115 0.000 1.314 64 M CA -0.331 54.903 55.300 -0.110 0.000 1.383 64 M CB -0.225 32.299 32.600 -0.127 0.000 1.128 64 M HN 0.537 nan 8.290 nan 0.000 0.544 65 L N 0.881 122.036 121.223 -0.114 0.000 2.439 65 L HA 0.225 4.564 4.340 -0.002 0.000 0.269 65 L C 1.324 178.149 176.870 -0.076 0.000 1.179 65 L CA 0.070 54.840 54.840 -0.117 0.000 0.828 65 L CB 0.525 42.504 42.059 -0.132 0.000 1.106 65 L HN 0.605 nan 8.230 nan 0.000 0.467 66 T N -1.720 112.797 114.554 -0.061 0.000 3.073 66 T HA 0.102 4.451 4.350 -0.002 0.000 0.264 66 T C 0.275 174.988 174.700 0.022 0.000 0.893 66 T CA -0.249 61.834 62.100 -0.029 0.000 0.863 66 T CB 0.481 69.313 68.868 -0.061 0.000 1.247 66 T HN 0.500 nan 8.240 nan 0.000 0.546 67 Q N 1.987 121.806 119.800 0.033 0.000 2.293 67 Q HA 0.421 4.760 4.340 -0.002 0.000 0.261 67 Q C 0.968 176.993 176.000 0.041 0.000 0.960 67 Q CA -0.247 55.599 55.803 0.073 0.000 0.882 67 Q CB 1.779 30.593 28.738 0.128 0.000 1.275 67 Q HN 0.305 nan 8.270 nan 0.000 0.445 68 T N 1.604 116.183 114.554 0.042 0.000 2.469 68 T HA -0.263 4.086 4.350 -0.002 0.000 0.254 68 T C 1.561 176.268 174.700 0.011 0.000 1.214 68 T CA 1.645 63.757 62.100 0.018 0.000 1.202 68 T CB -0.123 68.764 68.868 0.033 0.000 0.864 68 T HN 0.548 nan 8.240 nan 0.000 0.408 69 R N 0.938 121.461 120.500 0.038 0.000 2.249 69 R HA 0.032 4.371 4.340 -0.002 0.000 0.230 69 R C 2.546 178.861 176.300 0.026 0.000 1.121 69 R CA 0.857 56.984 56.100 0.046 0.000 0.997 69 R CB -0.393 29.958 30.300 0.085 0.000 0.867 69 R HN 0.487 nan 8.270 nan 0.000 0.465 70 A N 0.268 123.103 122.820 0.025 0.000 2.016 70 A HA -0.037 4.283 4.320 -0.002 0.000 0.217 70 A C 1.898 179.484 177.584 0.003 0.000 1.162 70 A CA 0.783 52.833 52.037 0.022 0.000 0.662 70 A CB -0.088 18.926 19.000 0.023 0.000 0.812 70 A HN 0.214 nan 8.150 nan 0.000 0.450 71 I N -0.794 119.763 120.570 -0.021 0.000 2.480 71 I HA -0.102 4.068 4.170 -0.002 0.000 0.251 71 I C 2.194 178.263 176.117 -0.079 0.000 1.124 71 I CA 0.507 61.795 61.300 -0.020 0.000 1.444 71 I CB -0.314 37.666 38.000 -0.035 0.000 1.098 71 I HN 0.214 nan 8.210 nan 0.000 0.428 72 L N 0.437 121.549 121.223 -0.185 0.000 2.079 72 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 72 L C 2.470 179.007 176.870 -0.555 0.000 1.081 72 L CA 1.426 55.995 54.840 -0.451 0.000 0.752 72 L CB -0.374 41.353 42.059 -0.553 0.000 0.896 72 L HN 0.227 nan 8.230 nan 0.000 0.433 73 S N -1.943 113.598 115.700 -0.266 0.000 2.496 73 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 73 S C 1.585 176.187 174.600 0.004 0.000 0.996 73 S CA 0.134 58.270 58.200 -0.105 0.000 0.927 73 S CB -0.145 63.170 63.200 0.192 0.000 0.774 73 S HN 0.375 nan 8.310 nan 0.000 0.524 74 Y N 2.422 122.634 120.300 -0.147 0.000 2.153 74 Y HA 0.002 4.551 4.550 -0.002 0.000 0.289 74 Y C 1.769 177.532 175.900 -0.229 0.000 1.127 74 Y CA 0.972 58.988 58.100 -0.141 0.000 1.131 74 Y CB -0.673 37.711 38.460 -0.127 0.000 0.995 74 Y HN 0.058 nan 8.280 nan 0.000 0.505 75 L N 0.816 121.851 121.223 -0.313 0.000 1.970 75 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 75 L C 2.659 179.278 176.870 -0.419 0.000 1.071 75 L CA 2.368 56.962 54.840 -0.411 0.000 0.751 75 L CB -1.651 40.279 42.059 -0.215 0.000 0.889 75 L HN 0.337 nan 8.230 nan 0.000 0.432 76 A N -1.616 120.909 122.820 -0.492 0.000 2.225 76 A HA 0.050 4.369 4.320 -0.002 0.000 0.215 76 A C 2.182 179.564 177.584 -0.337 0.000 1.164 76 A CA 1.627 53.330 52.037 -0.556 0.000 0.710 76 A CB -0.634 17.622 19.000 -1.240 0.000 0.780 76 A HN 0.441 nan 8.150 nan 0.000 0.473 77 A N -1.160 121.523 122.820 -0.228 0.000 2.070 77 A HA 0.237 4.556 4.320 -0.002 0.000 0.202 77 A C 1.903 179.384 177.584 -0.173 0.000 1.277 77 A CA 0.869 52.894 52.037 -0.021 0.000 0.872 77 A CB -0.099 18.990 19.000 0.148 0.000 0.933 77 A HN 0.363 nan 8.150 nan 0.000 0.475 78 K N -0.672 119.470 120.400 -0.430 0.000 1.973 78 K HA -0.116 4.203 4.320 -0.002 0.000 0.212 78 K C -0.469 175.873 176.600 -0.430 0.000 1.047 78 K CA 1.135 57.061 56.287 -0.602 0.000 0.937 78 K CB -0.292 31.515 32.500 -1.154 0.000 0.721 78 K HN 0.387 nan 8.250 nan 0.000 0.440 79 Y N 1.781 121.982 120.300 -0.165 0.000 2.539 79 Y HA 0.110 4.660 4.550 -0.001 0.000 0.352 79 Y C -0.042 175.812 175.900 -0.075 0.000 1.004 79 Y CA -0.764 57.273 58.100 -0.104 0.000 1.278 79 Y CB -0.392 38.004 38.460 -0.107 0.000 1.136 79 Y HN 0.129 nan 8.280 nan 0.000 0.528 80 N N 3.889 122.637 118.700 0.080 0.000 2.775 80 N HA -0.089 4.650 4.740 -0.002 0.000 0.321 80 N C 0.312 175.861 175.510 0.065 0.000 1.172 80 N CA 0.127 53.210 53.050 0.055 0.000 1.171 80 N CB -0.039 38.477 38.487 0.049 0.000 1.415 80 N HN 0.537 nan 8.380 nan 0.000 0.533 81 L N 0.983 122.244 121.223 0.064 0.000 2.766 81 L HA 0.182 4.521 4.340 -0.002 0.000 0.242 81 L C -0.274 176.696 176.870 0.166 0.000 1.136 81 L CA 0.203 55.095 54.840 0.086 0.000 0.933 81 L CB -0.745 41.365 42.059 0.085 0.000 1.241 81 L HN 0.319 nan 8.230 nan 0.000 0.522 82 Y N 0.543 120.907 120.300 0.107 0.000 2.320 82 Y HA 0.540 5.089 4.550 -0.001 0.000 0.324 82 Y C 1.470 177.413 175.900 0.071 0.000 1.190 82 Y CA -0.821 57.354 58.100 0.125 0.000 1.215 82 Y CB 0.964 39.470 38.460 0.077 0.000 1.221 82 Y HN 0.041 nan 8.280 nan 0.000 0.486 83 G N 2.331 111.284 108.800 0.253 0.000 2.518 83 G HA2 -0.007 3.953 3.960 -0.002 0.000 0.284 83 G HA3 -0.007 3.953 3.960 -0.002 0.000 0.284 83 G C 0.528 175.475 174.900 0.078 0.000 1.362 83 G CA -0.177 44.999 45.100 0.127 0.000 1.065 83 G HN 0.759 nan 8.290 nan 0.000 0.561 84 K N -1.051 119.379 120.400 0.051 0.000 2.128 84 K HA 0.139 4.458 4.320 -0.002 0.000 0.202 84 K C 0.200 176.807 176.600 0.012 0.000 1.050 84 K CA 0.459 56.765 56.287 0.031 0.000 0.966 84 K CB 0.185 32.703 32.500 0.029 0.000 0.759 84 K HN 0.306 nan 8.250 nan 0.000 0.454 85 D N -0.304 120.100 120.400 0.008 0.000 2.392 85 D HA 0.210 4.849 4.640 -0.002 0.000 0.246 85 D C 0.710 176.991 176.300 -0.031 0.000 1.013 85 D CA -0.558 53.437 54.000 -0.010 0.000 0.993 85 D CB 1.980 42.779 40.800 -0.002 0.000 1.219 85 D HN -0.208 nan 8.370 nan 0.000 0.538 86 L N 1.196 122.393 121.223 -0.043 0.000 2.191 86 L HA -0.053 4.286 4.340 -0.002 0.000 0.212 86 L C 2.136 178.970 176.870 -0.059 0.000 1.103 86 L CA 1.405 56.206 54.840 -0.066 0.000 0.769 86 L CB -0.184 41.840 42.059 -0.059 0.000 0.908 86 L HN 0.298 nan 8.230 nan 0.000 0.438 87 K N -0.808 119.568 120.400 -0.039 0.000 2.228 87 K HA -0.082 4.238 4.320 -0.002 0.000 0.202 87 K C 1.902 178.481 176.600 -0.034 0.000 1.051 87 K CA 0.769 57.033 56.287 -0.038 0.000 0.960 87 K CB 0.087 32.574 32.500 -0.023 0.000 0.743 87 K HN 0.378 nan 8.250 nan 0.000 0.458 88 E N 0.493 120.686 120.200 -0.013 0.000 2.033 88 E HA -0.087 4.262 4.350 -0.002 0.000 0.189 88 E C 2.085 178.690 176.600 0.009 0.000 0.979 88 E CA 0.441 56.850 56.400 0.016 0.000 0.802 88 E CB 0.083 29.811 29.700 0.046 0.000 0.763 88 E HN 0.113 nan 8.360 nan 0.000 0.449 89 R N 0.954 121.445 120.500 -0.014 0.000 2.103 89 R HA -0.165 4.174 4.340 -0.002 0.000 0.242 89 R C 2.321 178.587 176.300 -0.057 0.000 1.142 89 R CA 1.382 57.450 56.100 -0.052 0.000 0.960 89 R CB -0.516 29.647 30.300 -0.227 0.000 0.858 89 R HN 0.165 nan 8.270 nan 0.000 0.439 90 V N 1.192 121.052 119.914 -0.090 0.000 2.809 90 V HA -0.139 3.980 4.120 -0.002 0.000 0.256 90 V C 2.201 178.186 176.094 -0.181 0.000 1.080 90 V CA 1.386 63.623 62.300 -0.105 0.000 1.102 90 V CB -0.376 31.388 31.823 -0.099 0.000 0.705 90 V HN 0.331 nan 8.190 nan 0.000 0.475 91 R N -0.380 119.988 120.500 -0.219 0.000 2.090 91 R HA 0.029 4.368 4.340 -0.002 0.000 0.228 91 R C 2.165 178.083 176.300 -0.636 0.000 1.110 91 R CA 1.636 57.434 56.100 -0.504 0.000 0.973 91 R CB -0.344 29.784 30.300 -0.287 0.000 0.869 91 R HN 0.482 nan 8.270 nan 0.000 0.440 92 I N 1.117 121.608 120.570 -0.132 0.000 2.090 92 I HA -0.301 3.868 4.170 -0.002 0.000 0.236 92 I C 2.011 178.142 176.117 0.023 0.000 1.064 92 I CA 1.426 62.766 61.300 0.066 0.000 1.324 92 I CB -0.448 37.722 38.000 0.284 0.000 1.044 92 I HN 0.093 nan 8.210 nan 0.000 0.399 93 D N 0.422 120.894 120.400 0.120 0.000 2.190 93 D HA -0.202 4.437 4.640 -0.002 0.000 0.200 93 D C 2.281 178.602 176.300 0.036 0.000 0.992 93 D CA 1.438 55.538 54.000 0.166 0.000 0.854 93 D CB -0.034 40.858 40.800 0.154 0.000 0.936 93 D HN 0.326 nan 8.370 nan 0.000 0.462 94 M N -0.692 118.837 119.600 -0.118 0.000 2.156 94 M HA -0.175 4.304 4.480 -0.002 0.000 0.264 94 M C 2.005 178.286 176.300 -0.032 0.000 1.067 94 M CA 1.019 56.233 55.300 -0.143 0.000 1.131 94 M CB -0.156 32.258 32.600 -0.310 0.000 1.368 94 M HN 0.062 nan 8.290 nan 0.000 0.416 95 Y N 0.049 120.360 120.300 0.018 0.000 2.220 95 Y HA -0.009 4.541 4.550 -0.001 0.000 0.291 95 Y C 2.669 178.611 175.900 0.071 0.000 1.129 95 Y CA 0.872 59.026 58.100 0.090 0.000 1.161 95 Y CB -1.540 37.014 38.460 0.157 0.000 0.997 95 Y HN 0.216 nan 8.280 nan 0.000 0.522 96 A N -0.180 122.678 122.820 0.063 0.000 2.032 96 A HA -0.274 4.046 4.320 -0.002 0.000 0.221 96 A C 1.832 179.422 177.584 0.010 0.000 1.165 96 A CA 2.216 54.155 52.037 -0.163 0.000 0.645 96 A CB -0.893 17.955 19.000 -0.254 0.000 0.807 96 A HN 0.514 nan 8.150 nan 0.000 0.453 97 D N -1.690 118.768 120.400 0.097 0.000 2.240 97 D HA 0.099 4.738 4.640 -0.002 0.000 0.206 97 D C 1.947 178.332 176.300 0.141 0.000 0.963 97 D CA 1.038 55.106 54.000 0.114 0.000 0.863 97 D CB -0.196 40.664 40.800 0.099 0.000 0.973 97 D HN 0.294 nan 8.370 nan 0.000 0.501 98 G N -0.328 108.600 108.800 0.214 0.000 2.394 98 G HA2 -0.227 3.733 3.960 -0.002 0.000 0.214 98 G HA3 -0.227 3.733 3.960 -0.002 0.000 0.214 98 G C 1.721 176.750 174.900 0.216 0.000 1.176 98 G CA 1.592 46.934 45.100 0.403 0.000 0.786 98 G HN 0.399 nan 8.290 nan 0.000 0.533 99 T N -0.705 113.918 114.554 0.115 0.000 2.643 99 T HA -0.208 4.141 4.350 -0.002 0.000 0.264 99 T C 2.249 176.872 174.700 -0.128 0.000 1.045 99 T CA 1.809 63.846 62.100 -0.104 0.000 1.155 99 T CB -0.530 68.254 68.868 -0.140 0.000 0.863 99 T HN 0.263 nan 8.240 nan 0.000 0.420 100 Q N 1.571 121.344 119.800 -0.045 0.000 2.156 100 Q HA -0.219 4.120 4.340 -0.002 0.000 0.211 100 Q C 1.972 177.966 176.000 -0.009 0.000 0.995 100 Q CA 2.372 58.176 55.803 0.000 0.000 0.877 100 Q CB -0.685 28.095 28.738 0.070 0.000 0.920 100 Q HN 0.605 nan 8.270 nan 0.000 0.416 101 D N -0.736 119.662 120.400 -0.003 0.000 2.084 101 D HA -0.153 4.486 4.640 -0.002 0.000 0.194 101 D C 1.826 178.059 176.300 -0.111 0.000 0.990 101 D CA 1.150 55.147 54.000 -0.005 0.000 0.826 101 D CB -0.376 40.484 40.800 0.100 0.000 0.971 101 D HN 0.255 nan 8.370 nan 0.000 0.453 102 L N 0.693 121.726 121.223 -0.317 0.000 2.012 102 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 102 L C 2.380 179.120 176.870 -0.217 0.000 1.073 102 L CA 1.642 56.217 54.840 -0.441 0.000 0.748 102 L CB -0.598 40.999 42.059 -0.770 0.000 0.891 102 L HN 0.009 nan 8.230 nan 0.000 0.431 103 M N -2.149 117.353 119.600 -0.164 0.000 2.117 103 M HA -0.250 4.230 4.480 -0.002 0.000 0.262 103 M C 2.137 178.428 176.300 -0.015 0.000 1.065 103 M CA 1.766 57.021 55.300 -0.075 0.000 1.114 103 M CB -0.328 32.234 32.600 -0.064 0.000 1.361 103 M HN 0.268 nan 8.290 nan 0.000 0.408 104 M N -0.307 119.289 119.600 -0.007 0.000 2.460 104 M HA -0.057 4.422 4.480 -0.002 0.000 0.263 104 M C 1.848 178.167 176.300 0.031 0.000 1.071 104 M CA 1.450 56.772 55.300 0.037 0.000 1.096 104 M CB -0.332 32.294 32.600 0.044 0.000 1.408 104 M HN 0.233 nan 8.290 nan 0.000 0.463 105 M N -1.321 118.274 119.600 -0.009 0.000 2.132 105 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 105 M C 1.936 178.221 176.300 -0.025 0.000 1.065 105 M CA 1.555 56.841 55.300 -0.022 0.000 1.122 105 M CB -0.483 32.087 32.600 -0.049 0.000 1.365 105 M HN 0.205 nan 8.290 nan 0.000 0.411 106 I N 0.276 120.847 120.570 0.001 0.000 2.202 106 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 106 I C 2.696 178.872 176.117 0.099 0.000 1.091 106 I CA 1.203 62.536 61.300 0.056 0.000 1.368 106 I CB -0.667 37.389 38.000 0.094 0.000 1.058 106 I HN 0.224 nan 8.210 nan 0.000 0.410 107 A N -0.209 122.680 122.820 0.115 0.000 2.076 107 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 107 A C 2.359 180.102 177.584 0.265 0.000 1.160 107 A CA 1.895 54.044 52.037 0.188 0.000 0.653 107 A CB -0.602 18.512 19.000 0.189 0.000 0.801 107 A HN 0.339 nan 8.150 nan 0.000 0.455 108 V N -1.633 118.401 119.914 0.199 0.000 3.661 108 V HA 0.301 4.420 4.120 -0.002 0.000 0.271 108 V C 2.329 178.549 176.094 0.209 0.000 1.315 108 V CA 1.145 63.603 62.300 0.263 0.000 1.072 108 V CB -0.011 31.894 31.823 0.136 0.000 0.830 108 V HN 0.534 nan 8.190 nan 0.000 0.443 109 A N 1.196 124.043 122.820 0.046 0.000 1.978 109 A HA -0.045 4.274 4.320 -0.002 0.000 0.220 109 A C 0.188 177.748 177.584 -0.040 0.000 1.170 109 A CA 1.996 53.958 52.037 -0.125 0.000 0.636 109 A CB -1.622 17.071 19.000 -0.512 0.000 0.810 109 A HN 0.582 nan 8.150 nan 0.000 0.448 110 P HA -0.069 nan 4.420 nan 0.000 0.223 110 P C 0.664 177.929 177.300 -0.058 0.000 1.151 110 P CA 0.756 63.845 63.100 -0.018 0.000 0.787 110 P CB -0.136 31.495 31.700 -0.114 0.000 0.788 111 F N -0.926 119.035 119.950 0.017 0.000 2.780 111 F HA 0.046 4.572 4.527 -0.001 0.000 0.299 111 F C 1.337 177.131 175.800 -0.010 0.000 1.146 111 F CA 0.466 58.462 58.000 -0.006 0.000 1.428 111 F CB -0.467 38.522 39.000 -0.019 0.000 1.115 111 F HN -0.233 nan 8.300 nan 0.000 0.583 112 K N -0.054 120.436 120.400 0.150 0.000 2.191 112 K HA 0.268 4.587 4.320 -0.002 0.000 0.237 112 K C 0.741 177.376 176.600 0.059 0.000 1.053 112 K CA -0.158 56.176 56.287 0.078 0.000 0.899 112 K CB 0.194 32.713 32.500 0.033 0.000 1.159 112 K HN 0.009 nan 8.250 nan 0.000 0.507 113 T N -2.970 111.610 114.554 0.043 0.000 2.948 113 T HA 0.357 4.706 4.350 -0.002 0.000 0.285 113 T C -2.028 172.694 174.700 0.037 0.000 1.019 113 T CA -2.034 60.088 62.100 0.037 0.000 1.013 113 T CB 1.458 70.344 68.868 0.030 0.000 1.117 113 T HN 0.168 nan 8.240 nan 0.000 0.533 114 P HA -0.049 nan 4.420 nan 0.000 0.215 114 P C 1.510 178.840 177.300 0.049 0.000 1.157 114 P CA 1.125 64.254 63.100 0.048 0.000 0.868 114 P CB 0.066 31.790 31.700 0.039 0.000 0.788 115 K N 0.389 120.811 120.400 0.037 0.000 2.057 115 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 115 K C 1.849 178.469 176.600 0.032 0.000 1.049 115 K CA 1.654 57.962 56.287 0.035 0.000 0.931 115 K CB -0.370 32.146 32.500 0.026 0.000 0.714 115 K HN -0.001 nan 8.250 nan 0.000 0.440 116 E N 0.699 120.913 120.200 0.023 0.000 2.051 116 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 116 E C 1.940 178.536 176.600 -0.006 0.000 0.991 116 E CA 1.384 57.789 56.400 0.008 0.000 0.799 116 E CB 0.013 29.715 29.700 0.005 0.000 0.748 116 E HN 0.255 nan 8.360 nan 0.000 0.449 117 K N 0.819 121.227 120.400 0.013 0.000 2.015 117 K HA -0.272 4.047 4.320 -0.002 0.000 0.216 117 K C 2.073 178.740 176.600 0.112 0.000 1.052 117 K CA 1.990 58.289 56.287 0.020 0.000 0.937 117 K CB -0.071 32.504 32.500 0.126 0.000 0.719 117 K HN 0.124 nan 8.250 nan 0.000 0.446 118 E N 0.014 120.315 120.200 0.167 0.000 2.058 118 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 118 E C 2.020 178.696 176.600 0.126 0.000 0.997 118 E CA 1.345 57.858 56.400 0.189 0.000 0.801 118 E CB -0.034 29.735 29.700 0.116 0.000 0.746 118 E HN 0.268 nan 8.360 nan 0.000 0.450 119 E N 0.402 120.640 120.200 0.063 0.000 2.204 119 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 119 E C 2.013 178.625 176.600 0.020 0.000 0.989 119 E CA 1.262 57.686 56.400 0.040 0.000 0.824 119 E CB 0.057 29.771 29.700 0.024 0.000 0.756 119 E HN 0.225 nan 8.360 nan 0.000 0.477 120 S N -1.296 114.388 115.700 -0.027 0.000 2.388 120 S HA -0.088 4.381 4.470 -0.002 0.000 0.223 120 S C 1.853 176.408 174.600 -0.075 0.000 1.034 120 S CA 0.383 58.528 58.200 -0.091 0.000 0.963 120 S CB -0.566 62.517 63.200 -0.196 0.000 0.827 120 S HN 0.240 nan 8.310 nan 0.000 0.481 121 Y N 2.789 123.103 120.300 0.024 0.000 2.145 121 Y HA -0.011 4.539 4.550 -0.001 0.000 0.286 121 Y C 2.477 178.391 175.900 0.022 0.000 1.145 121 Y CA 1.162 59.275 58.100 0.022 0.000 1.148 121 Y CB -0.715 37.759 38.460 0.023 0.000 0.981 121 Y HN 0.295 nan 8.280 nan 0.000 0.507 122 D N -0.279 120.235 120.400 0.191 0.000 2.221 122 D HA -0.159 4.480 4.640 -0.002 0.000 0.204 122 D C 2.090 178.441 176.300 0.085 0.000 0.982 122 D CA 1.081 55.152 54.000 0.118 0.000 0.857 122 D CB -0.113 40.742 40.800 0.092 0.000 0.934 122 D HN 0.276 nan 8.370 nan 0.000 0.475 123 L N 0.631 121.894 121.223 0.067 0.000 2.127 123 L HA 0.013 4.353 4.340 -0.002 0.000 0.203 123 L C 2.198 179.093 176.870 0.042 0.000 1.080 123 L CA 0.900 55.767 54.840 0.045 0.000 0.768 123 L CB -0.208 41.866 42.059 0.025 0.000 0.924 123 L HN -0.106 nan 8.230 nan 0.000 0.444 124 I N -0.919 119.674 120.570 0.037 0.000 2.248 124 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 124 I C 2.216 178.343 176.117 0.017 0.000 1.107 124 I CA 0.907 62.217 61.300 0.016 0.000 1.373 124 I CB -0.378 37.643 38.000 0.035 0.000 1.055 124 I HN 0.280 nan 8.210 nan 0.000 0.418 125 L N 0.184 121.445 121.223 0.062 0.000 2.056 125 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 125 L C 2.683 179.591 176.870 0.064 0.000 1.078 125 L CA 1.740 56.622 54.840 0.070 0.000 0.749 125 L CB -0.855 41.262 42.059 0.096 0.000 0.901 125 L HN 0.114 nan 8.230 nan 0.000 0.433 126 S N -1.061 114.677 115.700 0.063 0.000 2.368 126 S HA -0.194 4.276 4.470 -0.002 0.000 0.225 126 S C 2.122 176.755 174.600 0.056 0.000 1.030 126 S CA 1.155 59.394 58.200 0.064 0.000 0.999 126 S CB -0.217 63.016 63.200 0.055 0.000 0.844 126 S HN 0.326 nan 8.310 nan 0.000 0.459 127 R N 0.659 121.190 120.500 0.051 0.000 2.115 127 R HA 0.074 4.414 4.340 -0.002 0.000 0.226 127 R C 2.283 178.640 176.300 0.095 0.000 1.100 127 R CA 1.037 57.194 56.100 0.094 0.000 0.980 127 R CB -0.254 30.125 30.300 0.132 0.000 0.875 127 R HN 0.398 nan 8.270 nan 0.000 0.445 128 A N 0.903 123.675 122.820 -0.079 0.000 1.874 128 A HA -0.135 4.184 4.320 -0.002 0.000 0.214 128 A C 1.925 179.322 177.584 -0.311 0.000 1.189 128 A CA 1.443 53.234 52.037 -0.409 0.000 0.615 128 A CB -0.233 18.458 19.000 -0.515 0.000 0.830 128 A HN 0.261 nan 8.150 nan 0.000 0.443 129 K N -0.678 119.722 120.400 -0.000 0.000 2.217 129 K HA 0.008 4.327 4.320 -0.002 0.000 0.202 129 K C 1.119 177.833 176.600 0.191 0.000 1.051 129 K CA 2.199 58.612 56.287 0.211 0.000 0.952 129 K CB -0.276 32.387 32.500 0.272 0.000 0.736 129 K HN 0.296 nan 8.250 nan 0.000 0.453 130 T N -1.032 113.579 114.554 0.095 0.000 2.955 130 T HA 0.236 4.585 4.350 -0.002 0.000 0.251 130 T C 1.488 176.199 174.700 0.019 0.000 1.002 130 T CA -0.184 61.968 62.100 0.086 0.000 0.970 130 T CB 0.239 69.149 68.868 0.072 0.000 1.091 130 T HN 0.161 nan 8.240 nan 0.000 0.495 131 R N -0.543 119.947 120.500 -0.016 0.000 2.098 131 R HA 0.191 4.530 4.340 -0.002 0.000 0.203 131 R C 1.578 177.761 176.300 -0.194 0.000 1.166 131 R CA 0.516 56.533 56.100 -0.138 0.000 1.090 131 R CB 0.089 30.249 30.300 -0.233 0.000 0.992 131 R HN 0.292 nan 8.270 nan 0.000 0.477 132 Y N -0.560 119.640 120.300 -0.168 0.000 2.301 132 Y HA 0.007 4.556 4.550 -0.002 0.000 0.295 132 Y C 1.962 177.880 175.900 0.030 0.000 1.119 132 Y CA 0.679 58.712 58.100 -0.112 0.000 1.162 132 Y CB -0.230 38.140 38.460 -0.150 0.000 1.046 132 Y HN -0.008 nan 8.280 nan 0.000 0.538 133 F N 0.222 120.163 119.950 -0.015 0.000 2.075 133 F HA -0.066 4.460 4.527 -0.002 0.000 0.297 133 F C -0.448 175.163 175.800 -0.314 0.000 1.113 133 F CA 0.473 58.281 58.000 -0.320 0.000 1.218 133 F CB -2.381 36.038 39.000 -0.968 0.000 0.984 133 F HN 0.001 nan 8.300 nan 0.000 0.472 134 P HA -0.133 nan 4.420 nan 0.000 0.218 134 P C 2.006 179.327 177.300 0.035 0.000 1.146 134 P CA 1.237 64.391 63.100 0.090 0.000 0.813 134 P CB -0.017 31.773 31.700 0.149 0.000 0.778 135 V N -1.787 118.094 119.914 -0.055 0.000 2.323 135 V HA -0.189 3.930 4.120 -0.002 0.000 0.244 135 V C 1.998 177.949 176.094 -0.239 0.000 1.041 135 V CA 1.691 63.878 62.300 -0.190 0.000 1.025 135 V CB -1.242 30.373 31.823 -0.346 0.000 0.656 135 V HN -0.002 nan 8.190 nan 0.000 0.451 136 F N 0.489 120.374 119.950 -0.109 0.000 2.407 136 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 136 F C 2.349 178.059 175.800 -0.151 0.000 1.097 136 F CA 1.401 59.285 58.000 -0.193 0.000 1.422 136 F CB -0.312 38.579 39.000 -0.181 0.000 1.067 136 F HN 0.193 nan 8.300 nan 0.000 0.539 137 E N 1.508 121.782 120.200 0.123 0.000 2.047 137 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 137 E C 2.103 178.753 176.600 0.082 0.000 0.987 137 E CA 1.881 58.360 56.400 0.132 0.000 0.799 137 E CB -0.245 29.615 29.700 0.267 0.000 0.752 137 E HN 0.448 nan 8.360 nan 0.000 0.449 138 K N 0.116 120.542 120.400 0.044 0.000 2.228 138 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 138 K C 2.104 178.685 176.600 -0.032 0.000 1.051 138 K CA 1.230 57.528 56.287 0.019 0.000 0.960 138 K CB -0.333 32.172 32.500 0.008 0.000 0.743 138 K HN 0.175 nan 8.250 nan 0.000 0.458 139 I N 1.633 122.138 120.570 -0.108 0.000 2.335 139 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 139 I C 2.239 178.219 176.117 -0.228 0.000 1.129 139 I CA 1.200 62.359 61.300 -0.236 0.000 1.402 139 I CB -0.291 37.498 38.000 -0.351 0.000 1.069 139 I HN 0.129 nan 8.210 nan 0.000 0.424 140 L N 0.342 121.574 121.223 0.015 0.000 2.095 140 L HA -0.152 4.188 4.340 -0.002 0.000 0.204 140 L C 2.625 179.656 176.870 0.269 0.000 1.080 140 L CA 1.155 56.147 54.840 0.254 0.000 0.759 140 L CB -0.458 41.679 42.059 0.131 0.000 0.914 140 L HN 0.166 nan 8.230 nan 0.000 0.439 141 K N 0.364 120.849 120.400 0.142 0.000 1.978 141 K HA -0.232 4.088 4.320 -0.002 0.000 0.214 141 K C 1.747 178.425 176.600 0.130 0.000 1.049 141 K CA 2.076 58.431 56.287 0.112 0.000 0.939 141 K CB -0.109 32.436 32.500 0.074 0.000 0.721 141 K HN 0.156 nan 8.250 nan 0.000 0.441 142 D N -0.040 120.421 120.400 0.101 0.000 2.172 142 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 142 D C 1.636 178.033 176.300 0.161 0.000 0.999 142 D CA 1.396 55.447 54.000 0.084 0.000 0.856 142 D CB -0.196 40.616 40.800 0.020 0.000 0.934 142 D HN 0.605 nan 8.370 nan 0.000 0.453 143 H N -2.087 116.999 119.070 0.026 0.000 2.755 143 H HA 0.354 4.909 4.556 -0.002 0.000 0.273 143 H C 1.583 176.933 175.328 0.037 0.000 1.055 143 H CA 0.953 57.022 56.048 0.035 0.000 1.191 143 H CB -0.069 29.720 29.762 0.045 0.000 1.536 143 H HN 0.110 nan 8.280 nan 0.000 0.529 144 G N 1.426 110.305 108.800 0.131 0.000 3.718 144 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.224 144 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.224 144 G C 0.353 175.158 174.900 -0.160 0.000 1.328 144 G CA 0.666 45.762 45.100 -0.007 0.000 0.974 144 G HN 0.616 nan 8.290 nan 0.000 0.579 145 E N 0.649 120.624 120.200 -0.376 0.000 3.072 145 E HA 0.009 4.358 4.350 -0.002 0.000 0.303 145 E C 1.692 178.158 176.600 -0.223 0.000 0.973 145 E CA 0.264 56.432 56.400 -0.387 0.000 1.009 145 E CB 0.026 29.356 29.700 -0.617 0.000 1.068 145 E HN 1.002 nan 8.360 nan 0.000 0.475 146 A N 2.837 125.584 122.820 -0.122 0.000 1.969 146 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 146 A C 0.392 177.917 177.584 -0.098 0.000 1.169 146 A CA 1.113 53.057 52.037 -0.155 0.000 0.635 146 A CB 0.058 18.892 19.000 -0.276 0.000 0.810 146 A HN 0.389 nan 8.150 nan 0.000 0.445 147 F N -2.168 117.837 119.950 0.091 0.000 2.598 147 F HA 0.509 5.035 4.527 -0.001 0.000 0.327 147 F C 0.988 176.921 175.800 0.221 0.000 1.057 147 F CA -1.094 57.019 58.000 0.188 0.000 0.957 147 F CB 1.433 40.523 39.000 0.150 0.000 1.278 147 F HN -0.101 nan 8.300 nan 0.000 0.484 148 L N 0.633 122.121 121.223 0.442 0.000 2.044 148 L HA 0.025 4.364 4.340 -0.002 0.000 0.205 148 L C -0.103 176.953 176.870 0.310 0.000 1.075 148 L CA 1.034 56.026 54.840 0.255 0.000 0.747 148 L CB -0.152 41.931 42.059 0.040 0.000 0.903 148 L HN 0.195 nan 8.230 nan 0.000 0.435 149 V N 0.031 120.109 119.914 0.273 0.000 2.357 149 V HA 0.494 4.613 4.120 -0.002 0.000 0.281 149 V C 0.437 176.640 176.094 0.182 0.000 1.015 149 V CA -0.176 62.268 62.300 0.241 0.000 0.827 149 V CB 0.734 32.695 31.823 0.231 0.000 1.018 149 V HN 0.488 nan 8.190 nan 0.000 0.432 150 G N 4.102 113.022 108.800 0.201 0.000 2.182 150 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 150 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 150 G C 0.434 175.411 174.900 0.129 0.000 1.042 150 G CA 0.395 45.583 45.100 0.145 0.000 0.775 150 G HN 0.965 nan 8.290 nan 0.000 0.501 151 N N -1.628 117.178 118.700 0.175 0.000 2.714 151 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 151 N C 0.262 175.879 175.510 0.177 0.000 1.117 151 N CA 1.766 54.935 53.050 0.198 0.000 0.719 151 N CB -0.270 38.296 38.487 0.132 0.000 1.081 151 N HN 0.819 nan 8.380 nan 0.000 0.557 152 Q N 0.132 119.935 119.800 0.004 0.000 2.423 152 Q HA 0.411 4.750 4.340 -0.002 0.000 0.278 152 Q C -0.925 174.564 176.000 -0.852 0.000 1.097 152 Q CA -0.864 54.787 55.803 -0.253 0.000 0.809 152 Q CB 2.088 30.765 28.738 -0.102 0.000 1.391 152 Q HN 0.198 nan 8.270 nan 0.000 0.428 153 L N 2.533 123.106 121.223 -1.084 0.000 2.565 153 L HA 0.136 4.475 4.340 -0.002 0.000 0.275 153 L C -0.687 175.974 176.870 -0.347 0.000 1.137 153 L CA 0.779 55.015 54.840 -1.006 0.000 0.915 153 L CB -0.018 41.776 42.059 -0.442 0.000 1.232 153 L HN 0.591 nan 8.230 nan 0.000 0.473 154 S N 4.234 119.809 115.700 -0.209 0.000 2.621 154 S HA 0.286 4.755 4.470 -0.002 0.000 0.302 154 S C 0.619 175.275 174.600 0.094 0.000 1.093 154 S CA -0.694 57.512 58.200 0.011 0.000 1.017 154 S CB 0.895 64.132 63.200 0.062 0.000 1.077 154 S HN 0.826 nan 8.310 nan 0.000 0.517 155 W N 1.293 122.570 121.300 -0.039 0.000 2.747 155 W HA 0.072 4.731 4.660 -0.002 0.000 0.244 155 W C 0.877 177.393 176.519 -0.005 0.000 1.270 155 W CA 0.486 57.798 57.345 -0.056 0.000 1.333 155 W CB -0.714 28.646 29.460 -0.166 0.000 1.139 155 W HN 0.779 nan 8.180 nan 0.000 0.662 156 A N 1.036 123.666 122.820 -0.316 0.000 1.975 156 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 156 A C 1.805 179.283 177.584 -0.177 0.000 1.170 156 A CA 1.437 53.245 52.037 -0.381 0.000 0.656 156 A CB -0.578 18.369 19.000 -0.089 0.000 0.821 156 A HN 0.173 nan 8.150 nan 0.000 0.449 157 D N 0.426 120.839 120.400 0.022 0.000 2.097 157 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 157 D C 1.792 178.211 176.300 0.199 0.000 0.984 157 D CA 1.217 55.375 54.000 0.264 0.000 0.826 157 D CB -0.325 40.761 40.800 0.476 0.000 0.973 157 D HN 0.477 nan 8.370 nan 0.000 0.460 158 I N 1.169 121.811 120.570 0.119 0.000 2.399 158 I HA -0.263 3.906 4.170 -0.002 0.000 0.254 158 I C 2.535 178.567 176.117 -0.142 0.000 1.146 158 I CA 1.004 62.346 61.300 0.071 0.000 1.412 158 I CB -0.101 38.010 38.000 0.185 0.000 1.076 158 I HN -0.039 nan 8.210 nan 0.000 0.432 159 Q N -0.242 119.418 119.800 -0.233 0.000 2.123 159 Q HA -0.083 4.256 4.340 -0.002 0.000 0.196 159 Q C 2.287 178.084 176.000 -0.338 0.000 0.958 159 Q CA 1.044 56.629 55.803 -0.364 0.000 0.841 159 Q CB -0.280 28.117 28.738 -0.568 0.000 0.915 159 Q HN 0.388 nan 8.270 nan 0.000 0.455 160 L N 1.028 122.072 121.223 -0.298 0.000 2.046 160 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 160 L C 2.173 178.971 176.870 -0.120 0.000 1.077 160 L CA 1.353 55.989 54.840 -0.340 0.000 0.747 160 L CB -0.936 40.798 42.059 -0.541 0.000 0.896 160 L HN 0.178 nan 8.230 nan 0.000 0.432 161 L N -0.057 121.162 121.223 -0.006 0.000 1.994 161 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 161 L C 2.552 179.287 176.870 -0.225 0.000 1.071 161 L CA 2.260 57.075 54.840 -0.040 0.000 0.745 161 L CB -0.929 41.109 42.059 -0.034 0.000 0.892 161 L HN 0.535 nan 8.230 nan 0.000 0.431 162 E N -0.692 119.150 120.200 -0.598 0.000 2.097 162 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 162 E C 2.018 178.422 176.600 -0.327 0.000 1.000 162 E CA 1.302 57.212 56.400 -0.816 0.000 0.804 162 E CB -0.189 28.706 29.700 -1.343 0.000 0.740 162 E HN 0.640 nan 8.360 nan 0.000 0.454 163 A N 1.301 123.968 122.820 -0.255 0.000 1.902 163 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 163 A C 2.140 179.735 177.584 0.018 0.000 1.181 163 A CA 1.300 53.258 52.037 -0.132 0.000 0.623 163 A CB -0.489 18.409 19.000 -0.171 0.000 0.818 163 A HN 0.314 nan 8.150 nan 0.000 0.443 164 I N -0.041 120.562 120.570 0.056 0.000 2.127 164 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 164 I C 2.495 178.674 176.117 0.103 0.000 1.075 164 I CA 1.387 62.763 61.300 0.126 0.000 1.334 164 I CB -1.305 36.702 38.000 0.012 0.000 1.040 164 I HN 0.302 nan 8.210 nan 0.000 0.405 165 L N -0.357 120.906 121.223 0.068 0.000 2.083 165 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 165 L C 2.681 179.611 176.870 0.099 0.000 1.083 165 L CA 1.234 56.134 54.840 0.100 0.000 0.752 165 L CB -0.417 41.742 42.059 0.166 0.000 0.899 165 L HN 0.253 nan 8.230 nan 0.000 0.433 166 M N -0.777 118.870 119.600 0.077 0.000 2.229 166 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 166 M C 1.978 178.325 176.300 0.079 0.000 1.063 166 M CA 1.216 56.559 55.300 0.072 0.000 1.114 166 M CB 0.185 32.803 32.600 0.030 0.000 1.387 166 M HN 0.020 nan 8.290 nan 0.000 0.420 167 V N -0.388 119.588 119.914 0.104 0.000 2.488 167 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 167 V C 1.959 178.132 176.094 0.130 0.000 1.046 167 V CA 1.595 63.971 62.300 0.127 0.000 1.053 167 V CB -0.614 31.334 31.823 0.209 0.000 0.679 167 V HN 0.475 nan 8.190 nan 0.000 0.458 168 E N 0.270 120.546 120.200 0.126 0.000 2.118 168 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 168 E C 2.161 178.800 176.600 0.064 0.000 0.992 168 E CA 1.378 57.835 56.400 0.095 0.000 0.804 168 E CB -0.049 29.697 29.700 0.077 0.000 0.741 168 E HN 0.662 nan 8.360 nan 0.000 0.458 169 E N -0.191 120.044 120.200 0.059 0.000 2.333 169 E HA -0.174 4.175 4.350 -0.002 0.000 0.198 169 E C 1.811 178.412 176.600 0.001 0.000 1.007 169 E CA 0.609 57.029 56.400 0.033 0.000 0.845 169 E CB 0.101 29.825 29.700 0.040 0.000 0.766 169 E HN 0.328 nan 8.360 nan 0.000 0.507 170 L N -1.060 120.168 121.223 0.008 0.000 2.357 170 L HA 0.135 4.474 4.340 -0.002 0.000 0.211 170 L C 1.035 177.895 176.870 -0.016 0.000 1.075 170 L CA 0.046 54.861 54.840 -0.042 0.000 0.830 170 L CB 0.611 42.657 42.059 -0.021 0.000 0.996 170 L HN -0.154 nan 8.230 nan 0.000 0.467 171 S N -0.573 115.146 115.700 0.031 0.000 2.446 171 S HA 0.512 4.981 4.470 -0.002 0.000 0.230 171 S C 0.476 175.115 174.600 0.064 0.000 1.051 171 S CA -0.137 58.090 58.200 0.044 0.000 1.113 171 S CB 1.340 64.578 63.200 0.062 0.000 1.184 171 S HN 0.172 nan 8.310 nan 0.000 0.435 172 A N 6.128 128.976 122.820 0.045 0.000 1.978 172 A HA 0.125 4.444 4.320 -0.002 0.000 0.220 172 A C -0.551 177.065 177.584 0.052 0.000 1.170 172 A CA 1.505 53.570 52.037 0.046 0.000 0.636 172 A CB -1.523 17.494 19.000 0.028 0.000 0.810 172 A HN 0.649 nan 8.150 nan 0.000 0.448 173 P HA -0.110 nan 4.420 nan 0.000 0.205 173 P C 1.426 178.775 177.300 0.083 0.000 1.193 173 P CA 1.748 64.880 63.100 0.053 0.000 0.929 173 P CB -0.216 31.513 31.700 0.048 0.000 0.772 174 V N -2.912 117.078 119.914 0.126 0.000 0.913 174 V HA -0.280 3.840 4.120 -0.002 0.000 0.043 174 V C 1.200 177.487 176.094 0.321 0.000 2.373 174 V CA 2.474 64.907 62.300 0.222 0.000 3.346 174 V CB -1.224 30.730 31.823 0.217 0.000 1.319 174 V HN 0.238 nan 8.190 nan 0.000 1.043 175 L N -1.405 119.938 121.223 0.201 0.000 3.923 175 L HA 0.316 4.655 4.340 -0.002 0.000 0.374 175 L C 1.779 178.691 176.870 0.070 0.000 1.137 175 L CA 1.655 56.618 54.840 0.205 0.000 1.351 175 L CB 0.263 42.324 42.059 0.003 0.000 1.720 175 L HN 0.475 nan 8.230 nan 0.000 0.634 176 S N -0.833 114.867 115.700 -0.001 0.000 2.359 176 S HA -0.223 4.246 4.470 -0.002 0.000 0.222 176 S C 1.384 175.876 174.600 -0.180 0.000 1.038 176 S CA 1.676 59.837 58.200 -0.064 0.000 1.051 176 S CB -0.768 62.403 63.200 -0.049 0.000 0.944 176 S HN 0.503 nan 8.310 nan 0.000 0.433 177 D N 1.304 121.505 120.400 -0.332 0.000 2.357 177 D HA -0.066 4.573 4.640 -0.002 0.000 0.216 177 D C -0.355 175.361 176.300 -0.973 0.000 0.973 177 D CA 0.843 54.475 54.000 -0.613 0.000 0.912 177 D CB -0.352 40.026 40.800 -0.704 0.000 0.900 177 D HN 0.507 nan 8.370 nan 0.000 0.501 178 F N -0.203 119.738 119.950 -0.015 0.000 2.366 178 F HA 0.290 4.816 4.527 -0.001 0.000 0.328 178 F C -1.632 174.147 175.800 -0.035 0.000 1.180 178 F CA -2.652 55.332 58.000 -0.027 0.000 1.232 178 F CB 1.151 40.109 39.000 -0.069 0.000 1.513 178 F HN -0.245 nan 8.300 nan 0.000 0.540 179 P HA -0.274 nan 4.420 nan 0.000 0.214 179 P C 2.062 179.394 177.300 0.054 0.000 1.164 179 P CA 1.480 64.588 63.100 0.014 0.000 0.942 179 P CB 0.287 31.986 31.700 -0.001 0.000 0.791 180 L N -1.834 119.435 121.223 0.077 0.000 2.189 180 L HA -0.174 4.166 4.340 -0.002 0.000 0.214 180 L C 2.388 179.334 176.870 0.126 0.000 1.097 180 L CA 1.760 56.655 54.840 0.091 0.000 0.764 180 L CB -1.520 40.597 42.059 0.097 0.000 0.900 180 L HN 0.104 nan 8.230 nan 0.000 0.436 181 L N -1.307 119.992 121.223 0.126 0.000 2.068 181 L HA -0.184 4.155 4.340 -0.002 0.000 0.204 181 L C 2.630 179.567 176.870 0.110 0.000 1.076 181 L CA 0.668 55.585 54.840 0.129 0.000 0.753 181 L CB -0.285 41.778 42.059 0.006 0.000 0.910 181 L HN 0.278 nan 8.230 nan 0.000 0.439 182 Q N 0.120 119.949 119.800 0.049 0.000 2.047 182 Q HA -0.296 4.043 4.340 -0.002 0.000 0.211 182 Q C 2.309 178.314 176.000 0.008 0.000 1.005 182 Q CA 2.157 57.968 55.803 0.013 0.000 0.866 182 Q CB -0.486 28.255 28.738 0.003 0.000 0.938 182 Q HN 0.564 nan 8.270 nan 0.000 0.414 183 A N 0.283 123.118 122.820 0.025 0.000 2.019 183 A HA -0.189 4.131 4.320 -0.002 0.000 0.219 183 A C 1.842 179.415 177.584 -0.019 0.000 1.164 183 A CA 1.130 53.167 52.037 -0.000 0.000 0.644 183 A CB -0.697 18.311 19.000 0.013 0.000 0.805 183 A HN 0.457 nan 8.150 nan 0.000 0.449 184 F N 0.805 120.720 119.950 -0.059 0.000 2.146 184 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 184 F C 2.106 177.868 175.800 -0.064 0.000 1.096 184 F CA 1.977 59.934 58.000 -0.071 0.000 1.275 184 F CB -0.285 38.675 39.000 -0.066 0.000 1.008 184 F HN 0.259 nan 8.300 nan 0.000 0.480 185 K N -0.394 119.850 120.400 -0.260 0.000 1.985 185 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 185 K C 1.995 178.464 176.600 -0.218 0.000 1.047 185 K CA 2.161 58.302 56.287 -0.244 0.000 0.932 185 K CB -0.604 31.847 32.500 -0.082 0.000 0.716 185 K HN 0.237 nan 8.250 nan 0.000 0.439 186 T N 1.736 116.203 114.554 -0.145 0.000 2.635 186 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 186 T C 1.823 176.433 174.700 -0.149 0.000 1.040 186 T CA 2.132 64.165 62.100 -0.112 0.000 1.156 186 T CB -0.374 68.448 68.868 -0.077 0.000 0.863 186 T HN 0.498 nan 8.240 nan 0.000 0.430 187 R N 0.355 120.730 120.500 -0.208 0.000 2.115 187 R HA 0.088 4.427 4.340 -0.002 0.000 0.226 187 R C 2.027 178.182 176.300 -0.241 0.000 1.100 187 R CA 1.164 57.133 56.100 -0.217 0.000 0.980 187 R CB -0.518 29.634 30.300 -0.247 0.000 0.875 187 R HN 0.291 nan 8.270 nan 0.000 0.445 188 I N 1.486 121.847 120.570 -0.348 0.000 2.585 188 I HA -0.045 4.125 4.170 -0.002 0.000 0.254 188 I C 1.784 177.847 176.117 -0.090 0.000 1.129 188 I CA 1.017 62.163 61.300 -0.256 0.000 1.455 188 I CB 0.125 37.836 38.000 -0.482 0.000 1.111 188 I HN 0.083 nan 8.210 nan 0.000 0.433 189 S N 0.524 116.168 115.700 -0.094 0.000 2.440 189 S HA -0.111 4.358 4.470 -0.002 0.000 0.238 189 S C 1.551 176.150 174.600 -0.002 0.000 1.010 189 S CA 0.948 59.147 58.200 -0.002 0.000 0.972 189 S CB -0.401 62.796 63.200 -0.005 0.000 0.774 189 S HN 0.451 nan 8.310 nan 0.000 0.501 190 N N 0.903 119.583 118.700 -0.034 0.000 2.295 190 N HA 0.255 4.994 4.740 -0.002 0.000 0.221 190 N C -0.562 174.946 175.510 -0.004 0.000 1.129 190 N CA 0.088 53.126 53.050 -0.021 0.000 0.836 190 N CB 0.269 38.733 38.487 -0.039 0.000 1.040 190 N HN 0.396 nan 8.380 nan 0.000 0.494 191 I N 1.524 122.105 120.570 0.018 0.000 2.342 191 I HA 0.155 4.325 4.170 -0.002 0.000 0.291 191 I C -1.278 174.868 176.117 0.048 0.000 1.010 191 I CA -1.994 59.335 61.300 0.049 0.000 1.308 191 I CB 1.559 39.618 38.000 0.098 0.000 1.400 191 I HN -0.243 nan 8.210 nan 0.000 0.488 192 P HA -0.268 nan 4.420 nan 0.000 0.219 192 P C 1.567 178.887 177.300 0.033 0.000 1.158 192 P CA 2.048 65.165 63.100 0.028 0.000 0.895 192 P CB -0.076 31.639 31.700 0.024 0.000 0.792 193 T N -3.332 111.247 114.554 0.041 0.000 2.812 193 T HA -0.085 4.264 4.350 -0.002 0.000 0.264 193 T C 1.734 176.472 174.700 0.062 0.000 1.042 193 T CA 1.051 63.177 62.100 0.043 0.000 1.140 193 T CB -1.032 67.855 68.868 0.032 0.000 0.870 193 T HN -0.093 nan 8.240 nan 0.000 0.445 194 I N 1.654 122.265 120.570 0.069 0.000 2.315 194 I HA 0.024 4.193 4.170 -0.002 0.000 0.248 194 I C 2.537 178.702 176.117 0.081 0.000 1.117 194 I CA 1.091 62.442 61.300 0.084 0.000 1.404 194 I CB -1.153 36.927 38.000 0.133 0.000 1.071 194 I HN 0.325 nan 8.210 nan 0.000 0.419 195 K N 1.595 122.028 120.400 0.055 0.000 2.002 195 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 195 K C 2.257 178.865 176.600 0.014 0.000 1.048 195 K CA 1.727 58.032 56.287 0.029 0.000 0.930 195 K CB -0.019 32.490 32.500 0.016 0.000 0.714 195 K HN 0.100 nan 8.250 nan 0.000 0.438 196 K N -0.096 120.316 120.400 0.020 0.000 2.032 196 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 196 K C 1.990 178.579 176.600 -0.018 0.000 1.048 196 K CA 1.802 58.089 56.287 -0.001 0.000 0.927 196 K CB -0.331 32.175 32.500 0.011 0.000 0.712 196 K HN 0.164 nan 8.250 nan 0.000 0.441 197 F N 0.975 120.847 119.950 -0.130 0.000 2.333 197 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 197 F C 1.246 176.905 175.800 -0.234 0.000 1.083 197 F CA 1.025 58.904 58.000 -0.202 0.000 1.395 197 F CB 0.216 39.042 39.000 -0.291 0.000 1.056 197 F HN 0.006 nan 8.300 nan 0.000 0.529 198 L N -0.451 120.702 121.223 -0.115 0.000 2.585 198 L HA 0.128 4.467 4.340 -0.002 0.000 0.226 198 L C 0.674 177.464 176.870 -0.133 0.000 1.113 198 L CA 0.002 54.761 54.840 -0.135 0.000 0.876 198 L CB -0.293 41.762 42.059 -0.008 0.000 1.072 198 L HN -0.051 nan 8.230 nan 0.000 0.468 199 Q N 0.340 120.061 119.800 -0.132 0.000 2.327 199 Q HA 0.079 4.418 4.340 -0.002 0.000 0.254 199 Q C -1.428 174.490 176.000 -0.136 0.000 0.952 199 Q CA -1.480 54.259 55.803 -0.107 0.000 0.884 199 Q CB 1.220 29.908 28.738 -0.083 0.000 1.224 199 Q HN -0.088 nan 8.270 nan 0.000 0.422 200 P HA -0.079 nan 4.420 nan 0.000 0.226 200 P C -0.022 177.209 177.300 -0.115 0.000 1.146 200 P CA 0.791 63.830 63.100 -0.102 0.000 0.773 200 P CB 0.303 31.961 31.700 -0.071 0.000 0.772 201 G N -0.836 107.891 108.800 -0.122 0.000 4.232 201 G HA2 0.361 4.320 3.960 -0.002 0.000 0.304 201 G HA3 0.361 4.320 3.960 -0.002 0.000 0.304 201 G C -0.402 174.402 174.900 -0.160 0.000 1.295 201 G CA 0.061 45.089 45.100 -0.121 0.000 1.398 201 G HN 0.065 nan 8.290 nan 0.000 0.571 202 S N -0.353 115.219 115.700 -0.213 0.000 2.634 202 S HA 0.316 4.786 4.470 -0.002 0.000 0.296 202 S C 1.193 175.618 174.600 -0.291 0.000 1.104 202 S CA -0.653 57.358 58.200 -0.316 0.000 0.920 202 S CB 1.515 64.400 63.200 -0.526 0.000 1.111 202 S HN 0.444 nan 8.310 nan 0.000 0.493 203 Q N 0.825 120.439 119.800 -0.311 0.000 2.170 203 Q HA -0.100 4.239 4.340 -0.002 0.000 0.203 203 Q C 0.852 176.797 176.000 -0.093 0.000 0.976 203 Q CA 0.777 56.500 55.803 -0.133 0.000 0.858 203 Q CB -0.295 28.395 28.738 -0.081 0.000 0.907 203 Q HN 0.545 nan 8.270 nan 0.000 0.433 204 R N 1.733 121.910 120.500 -0.539 0.000 2.678 204 R HA -0.059 4.280 4.340 -0.002 0.000 0.264 204 R C -0.374 175.883 176.300 -0.072 0.000 0.995 204 R CA 0.734 56.621 56.100 -0.355 0.000 1.098 204 R CB 0.505 30.283 30.300 -0.871 0.000 0.949 204 R HN -0.200 nan 8.270 nan 0.000 0.422 205 K N 3.701 124.155 120.400 0.089 0.000 2.350 205 K HA 0.487 4.806 4.320 -0.002 0.000 0.241 205 K C -2.521 174.113 176.600 0.056 0.000 0.994 205 K CA -2.133 54.200 56.287 0.077 0.000 0.839 205 K CB 1.779 34.367 32.500 0.146 0.000 1.244 205 K HN 0.487 nan 8.250 nan 0.000 0.443 206 P HA 0.261 nan 4.420 nan 0.000 0.278 206 P C -2.525 174.764 177.300 -0.019 0.000 1.266 206 P CA -1.461 61.635 63.100 -0.007 0.000 0.807 206 P CB -0.348 31.333 31.700 -0.032 0.000 1.094 207 P HA 0.042 nan 4.420 nan 0.000 0.266 207 P C -2.226 175.035 177.300 -0.065 0.000 1.193 207 P CA -0.768 62.324 63.100 -0.013 0.000 0.770 207 P CB -1.310 30.395 31.700 0.009 0.000 0.836 208 P HA -0.044 nan 4.420 nan 0.000 0.257 208 P C -0.434 176.867 177.300 0.001 0.000 1.162 208 P CA 0.815 63.889 63.100 -0.042 0.000 0.762 208 P CB 0.139 31.871 31.700 0.054 0.000 0.753 209 D N 1.263 121.671 120.400 0.012 0.000 2.350 209 D HA 0.338 4.977 4.640 -0.002 0.000 0.238 209 D C 1.443 177.734 176.300 -0.014 0.000 0.989 209 D CA -0.653 53.346 54.000 -0.002 0.000 0.921 209 D CB 0.419 41.216 40.800 -0.006 0.000 1.297 209 D HN 0.335 nan 8.370 nan 0.000 0.490 210 G N 1.145 109.922 108.800 -0.038 0.000 3.824 210 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.280 210 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.280 210 G C -0.939 173.926 174.900 -0.059 0.000 0.963 210 G CA 1.785 46.854 45.100 -0.052 0.000 0.865 210 G HN 0.598 nan 8.290 nan 0.000 1.379 211 P HA -0.226 nan 4.420 nan 0.000 0.217 211 P C 1.663 178.936 177.300 -0.045 0.000 1.158 211 P CA 1.911 64.993 63.100 -0.029 0.000 0.887 211 P CB -0.267 31.430 31.700 -0.005 0.000 0.792 212 Y N 0.563 120.781 120.300 -0.137 0.000 2.081 212 Y HA -0.267 4.282 4.550 -0.002 0.000 0.280 212 Y C 2.151 177.894 175.900 -0.262 0.000 1.163 212 Y CA 1.368 59.358 58.100 -0.183 0.000 1.135 212 Y CB -1.245 37.123 38.460 -0.154 0.000 0.970 212 Y HN -0.278 nan 8.280 nan 0.000 0.498 213 V N 0.832 120.498 119.914 -0.413 0.000 2.277 213 V HA -0.401 3.718 4.120 -0.002 0.000 0.253 213 V C 2.288 178.231 176.094 -0.252 0.000 1.067 213 V CA 2.513 64.497 62.300 -0.527 0.000 1.047 213 V CB -0.725 30.837 31.823 -0.435 0.000 0.649 213 V HN 0.504 nan 8.190 nan 0.000 0.447 214 E N -0.460 119.631 120.200 -0.182 0.000 2.028 214 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 214 E C 2.230 178.752 176.600 -0.131 0.000 0.988 214 E CA 1.427 57.761 56.400 -0.109 0.000 0.799 214 E CB -0.297 29.362 29.700 -0.069 0.000 0.755 214 E HN 0.443 nan 8.360 nan 0.000 0.447 215 V N 1.228 121.042 119.914 -0.167 0.000 2.380 215 V HA -0.237 3.882 4.120 -0.002 0.000 0.251 215 V C 2.245 178.187 176.094 -0.254 0.000 1.063 215 V CA 1.419 63.628 62.300 -0.151 0.000 1.055 215 V CB -0.372 31.379 31.823 -0.119 0.000 0.657 215 V HN 0.144 nan 8.190 nan 0.000 0.455 216 V N -0.475 119.134 119.914 -0.509 0.000 2.871 216 V HA -0.073 4.046 4.120 -0.002 0.000 0.256 216 V C 2.360 178.317 176.094 -0.227 0.000 1.082 216 V CA 1.324 63.230 62.300 -0.658 0.000 1.105 216 V CB -0.677 30.537 31.823 -1.014 0.000 0.713 216 V HN 0.486 nan 8.190 nan 0.000 0.473 217 R N -0.502 119.930 120.500 -0.113 0.000 2.240 217 R HA 0.141 4.480 4.340 -0.002 0.000 0.203 217 R C 1.437 177.712 176.300 -0.042 0.000 1.011 217 R CA 0.743 56.813 56.100 -0.049 0.000 1.007 217 R CB 0.043 30.344 30.300 0.001 0.000 0.911 217 R HN 0.393 nan 8.270 nan 0.000 0.468 218 I N -0.258 120.286 120.570 -0.044 0.000 3.956 218 I HA 0.023 4.192 4.170 -0.002 0.000 0.333 218 I C -0.005 176.120 176.117 0.014 0.000 1.302 218 I CA 0.204 61.499 61.300 -0.009 0.000 1.122 218 I CB 0.562 38.560 38.000 -0.003 0.000 1.013 218 I HN -0.221 nan 8.210 nan 0.000 0.405 219 V N 0.000 119.918 119.914 0.006 0.000 2.409 219 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 219 V CA 0.000 62.319 62.300 0.031 0.000 1.235 219 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556