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 2j9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PPYTVVYFPV RGRSAALRML LADQGQSWKE EVVTVETWQE GSLKASALYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE AKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGSL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.102 177.300 -0.330 0.000 1.155 2 P CA 0.000 62.700 63.100 -0.666 0.000 0.800 2 P CB 0.000 31.224 31.700 -0.793 0.000 0.726 3 P HA 0.443 nan 4.420 nan 0.000 0.276 3 P C -1.158 175.927 177.300 -0.359 0.000 1.261 3 P CA -0.166 62.718 63.100 -0.359 0.000 0.800 3 P CB 0.283 31.890 31.700 -0.155 0.000 1.066 4 Y N -0.927 119.351 120.300 -0.038 0.000 2.352 4 Y HA 0.510 5.079 4.550 0.032 0.000 0.339 4 Y C 0.288 176.104 175.900 -0.141 0.000 0.992 4 Y CA -0.483 57.522 58.100 -0.159 0.000 1.100 4 Y CB 1.443 39.927 38.460 0.040 0.000 1.192 4 Y HN 0.130 nan 8.280 nan 0.000 0.458 5 T N 2.768 117.188 114.554 -0.223 0.000 2.881 5 T HA 0.369 4.738 4.350 0.032 0.000 0.291 5 T C -1.002 173.595 174.700 -0.173 0.000 0.990 5 T CA -0.697 61.345 62.100 -0.097 0.000 0.976 5 T CB 1.223 70.039 68.868 -0.088 0.000 0.970 5 T HN 0.488 nan 8.240 nan 0.000 0.438 6 V N 4.272 124.247 119.914 0.102 0.000 2.348 6 V HA 0.609 4.749 4.120 0.032 0.000 0.270 6 V C -0.505 175.679 176.094 0.150 0.000 1.037 6 V CA -0.349 62.046 62.300 0.159 0.000 0.872 6 V CB 0.410 32.332 31.823 0.164 0.000 1.002 6 V HN 0.679 nan 8.190 nan 0.000 0.464 7 V N 8.485 128.463 119.914 0.107 0.000 2.364 7 V HA 0.589 4.728 4.120 0.032 0.000 0.272 7 V C -0.429 175.748 176.094 0.139 0.000 1.036 7 V CA -0.333 62.024 62.300 0.095 0.000 0.880 7 V CB 0.454 32.311 31.823 0.058 0.000 0.991 7 V HN 0.931 nan 8.190 nan 0.000 0.460 8 Y N 4.341 124.575 120.300 -0.110 0.000 2.662 8 Y HA 0.533 5.116 4.550 0.055 0.000 0.334 8 Y C -0.634 175.150 175.900 -0.193 0.000 1.185 8 Y CA -2.056 55.932 58.100 -0.187 0.000 1.074 8 Y CB 1.205 39.664 38.460 -0.002 0.000 1.330 8 Y HN 0.508 nan 8.280 nan 0.000 0.458 9 F N 4.514 124.132 119.950 -0.554 0.000 2.586 9 F HA 0.244 4.792 4.527 0.036 0.000 0.344 9 F C -1.663 173.939 175.800 -0.329 0.000 1.188 9 F CA -1.106 56.603 58.000 -0.486 0.000 1.359 9 F CB -0.027 38.575 39.000 -0.662 0.000 1.129 9 F HN 0.207 nan 8.300 nan 0.000 0.609 10 P HA 0.185 nan 4.420 nan 0.000 0.231 10 P C -0.989 176.326 177.300 0.026 0.000 1.811 10 P CA 0.119 63.244 63.100 0.042 0.000 1.051 10 P CB 0.042 31.768 31.700 0.044 0.000 1.951 11 V N -0.152 119.782 119.914 0.033 0.000 3.159 11 V HA 0.487 4.626 4.120 0.032 0.000 0.308 11 V C 1.321 177.546 176.094 0.220 0.000 1.190 11 V CA -1.188 61.155 62.300 0.071 0.000 1.037 11 V CB 2.498 34.334 31.823 0.022 0.000 1.060 11 V HN 0.025 nan 8.190 nan 0.000 0.437 12 R N 1.604 122.213 120.500 0.181 0.000 2.070 12 R HA 0.194 4.553 4.340 0.032 0.000 0.227 12 R C 1.777 178.282 176.300 0.341 0.000 1.147 12 R CA 1.507 57.748 56.100 0.236 0.000 0.924 12 R CB -0.980 29.399 30.300 0.132 0.000 0.827 12 R HN 1.551 nan 8.270 nan 0.000 0.431 13 G N 1.058 110.037 108.800 0.299 0.000 2.646 13 G HA2 -0.402 3.577 3.960 0.032 0.000 0.324 13 G HA3 -0.402 3.577 3.960 0.032 0.000 0.324 13 G C 0.726 175.779 174.900 0.254 0.000 1.195 13 G CA 0.868 46.190 45.100 0.371 0.000 0.976 13 G HN 0.431 nan 8.290 nan 0.000 0.546 14 R N 0.305 120.911 120.500 0.176 0.000 2.432 14 R HA 0.388 4.747 4.340 0.032 0.000 0.260 14 R C 1.658 177.793 176.300 -0.275 0.000 0.935 14 R CA 0.647 56.714 56.100 -0.055 0.000 1.080 14 R CB 0.467 30.744 30.300 -0.038 0.000 1.155 14 R HN 0.275 nan 8.270 nan 0.000 0.531 15 S N 0.256 115.743 115.700 -0.354 0.000 2.557 15 S HA 0.158 4.648 4.470 0.032 0.000 0.223 15 S C 1.459 176.016 174.600 -0.071 0.000 0.969 15 S CA 0.079 58.100 58.200 -0.297 0.000 0.927 15 S CB 1.048 64.027 63.200 -0.368 0.000 0.806 15 S HN 0.360 nan 8.310 nan 0.000 0.489 16 A N 1.905 124.748 122.820 0.037 0.000 1.873 16 A HA 0.193 4.532 4.320 0.032 0.000 0.215 16 A C 2.276 179.902 177.584 0.070 0.000 1.186 16 A CA 1.502 53.625 52.037 0.143 0.000 0.616 16 A CB -0.907 18.206 19.000 0.187 0.000 0.823 16 A HN 0.515 nan 8.150 nan 0.000 0.442 17 A N 0.035 122.854 122.820 -0.001 0.000 1.968 17 A HA 0.110 4.449 4.320 0.032 0.000 0.217 17 A C 2.042 179.528 177.584 -0.164 0.000 1.169 17 A CA 1.477 53.501 52.037 -0.022 0.000 0.638 17 A CB -0.635 18.369 19.000 0.007 0.000 0.812 17 A HN 1.023 nan 8.150 nan 0.000 0.446 18 L N -2.332 118.736 121.223 -0.259 0.000 2.313 18 L HA 0.172 4.531 4.340 0.032 0.000 0.214 18 L C 1.928 178.432 176.870 -0.610 0.000 1.119 18 L CA 1.470 56.046 54.840 -0.440 0.000 0.809 18 L CB -0.437 41.331 42.059 -0.485 0.000 0.933 18 L HN 0.143 nan 8.230 nan 0.000 0.449 19 R N -0.420 119.757 120.500 -0.538 0.000 2.100 19 R HA 0.168 4.527 4.340 0.032 0.000 0.220 19 R C 2.217 178.042 176.300 -0.791 0.000 1.091 19 R CA 1.489 57.127 56.100 -0.771 0.000 0.986 19 R CB -0.378 29.764 30.300 -0.264 0.000 0.888 19 R HN 0.379 nan 8.270 nan 0.000 0.444 20 M N 0.623 119.913 119.600 -0.516 0.000 2.080 20 M HA -0.205 4.294 4.480 0.032 0.000 0.260 20 M C 2.345 178.278 176.300 -0.612 0.000 1.068 20 M CA 1.630 56.660 55.300 -0.451 0.000 1.109 20 M CB -0.560 31.996 32.600 -0.073 0.000 1.342 20 M HN 0.207 nan 8.290 nan 0.000 0.405 21 L N 0.923 121.596 121.223 -0.917 0.000 1.963 21 L HA -0.284 4.075 4.340 0.032 0.000 0.220 21 L C 2.434 178.859 176.870 -0.743 0.000 1.076 21 L CA 1.704 55.747 54.840 -1.327 0.000 0.772 21 L CB -0.384 41.073 42.059 -1.004 0.000 0.892 21 L HN 0.260 nan 8.230 nan 0.000 0.435 22 L N -0.729 120.108 121.223 -0.644 0.000 2.012 22 L HA -0.270 4.089 4.340 0.032 0.000 0.210 22 L C 2.792 179.553 176.870 -0.182 0.000 1.073 22 L CA 1.396 55.973 54.840 -0.439 0.000 0.748 22 L CB -0.846 40.816 42.059 -0.663 0.000 0.891 22 L HN 0.452 nan 8.230 nan 0.000 0.431 23 A N -0.039 122.652 122.820 -0.215 0.000 1.851 23 A HA -0.323 4.016 4.320 0.032 0.000 0.216 23 A C 1.979 179.522 177.584 -0.069 0.000 1.195 23 A CA 2.297 54.286 52.037 -0.080 0.000 0.622 23 A CB -0.858 17.927 19.000 -0.359 0.000 0.831 23 A HN 0.458 nan 8.150 nan 0.000 0.444 24 D N -0.925 119.399 120.400 -0.127 0.000 2.149 24 D HA -0.139 4.521 4.640 0.032 0.000 0.198 24 D C 1.612 177.905 176.300 -0.012 0.000 0.990 24 D CA 1.147 55.136 54.000 -0.019 0.000 0.839 24 D CB -0.080 40.769 40.800 0.082 0.000 0.948 24 D HN 0.298 nan 8.370 nan 0.000 0.460 25 Q N -0.184 119.570 119.800 -0.077 0.000 2.452 25 Q HA 0.117 4.476 4.340 0.032 0.000 0.214 25 Q C 1.258 177.266 176.000 0.013 0.000 0.966 25 Q CA 0.741 56.523 55.803 -0.035 0.000 0.964 25 Q CB -0.341 28.346 28.738 -0.083 0.000 0.992 25 Q HN 0.430 nan 8.270 nan 0.000 0.517 26 G N 1.269 110.085 108.800 0.027 0.000 2.361 26 G HA2 -0.269 3.711 3.960 0.032 0.000 0.294 26 G HA3 -0.269 3.711 3.960 0.032 0.000 0.294 26 G C 0.098 175.052 174.900 0.090 0.000 1.004 26 G CA 0.375 45.509 45.100 0.056 0.000 0.870 26 G HN 0.238 nan 8.290 nan 0.000 0.510 27 Q N -0.228 119.646 119.800 0.125 0.000 2.215 27 Q HA 0.680 5.040 4.340 0.032 0.000 0.256 27 Q C 0.519 176.709 176.000 0.316 0.000 0.972 27 Q CA 0.146 56.080 55.803 0.219 0.000 0.889 27 Q CB 1.859 30.763 28.738 0.276 0.000 1.281 27 Q HN 0.685 nan 8.270 nan 0.000 0.456 28 S N -0.270 115.633 115.700 0.338 0.000 2.648 28 S HA 0.853 5.342 4.470 0.032 0.000 0.305 28 S C -1.076 173.828 174.600 0.506 0.000 1.094 28 S CA -0.746 57.634 58.200 0.300 0.000 0.983 28 S CB 1.449 64.704 63.200 0.090 0.000 1.101 28 S HN 0.679 nan 8.310 nan 0.000 0.514 29 W N 0.274 121.646 121.300 0.120 0.000 3.146 29 W HA 0.675 5.351 4.660 0.028 0.000 0.319 29 W C -1.509 175.058 176.519 0.079 0.000 1.258 29 W CA -0.943 56.479 57.345 0.130 0.000 1.189 29 W CB 0.870 30.425 29.460 0.159 0.000 1.412 29 W HN 0.860 nan 8.180 nan 0.000 0.567 30 K N 1.621 122.146 120.400 0.208 0.000 2.118 30 K HA 0.307 4.646 4.320 0.032 0.000 0.267 30 K C -0.563 176.184 176.600 0.243 0.000 0.991 30 K CA -0.332 56.013 56.287 0.096 0.000 0.916 30 K CB 1.149 33.689 32.500 0.066 0.000 1.041 30 K HN 0.537 nan 8.250 nan 0.000 0.455 31 E N 3.182 123.472 120.200 0.150 0.000 2.113 31 E HA 0.109 4.478 4.350 0.032 0.000 0.273 31 E C -0.941 175.733 176.600 0.124 0.000 0.924 31 E CA -0.475 56.047 56.400 0.204 0.000 0.764 31 E CB 1.622 31.441 29.700 0.199 0.000 1.104 31 E HN 0.507 nan 8.360 nan 0.000 0.406 32 E N 2.623 122.894 120.200 0.118 0.000 1.963 32 E HA 0.167 4.536 4.350 0.032 0.000 0.274 32 E C -0.299 176.346 176.600 0.076 0.000 1.061 32 E CA -0.411 56.035 56.400 0.077 0.000 0.847 32 E CB 1.154 30.889 29.700 0.058 0.000 1.083 32 E HN 0.194 nan 8.360 nan 0.000 0.402 33 V N 3.371 123.326 119.914 0.068 0.000 2.572 33 V HA 0.061 4.200 4.120 0.032 0.000 0.291 33 V C 0.447 176.556 176.094 0.023 0.000 1.039 33 V CA -0.294 62.038 62.300 0.054 0.000 1.055 33 V CB 1.247 33.106 31.823 0.059 0.000 0.969 33 V HN 0.273 nan 8.190 nan 0.000 0.482 34 V N 4.787 124.684 119.914 -0.028 0.000 2.305 34 V HA 0.259 4.398 4.120 0.032 0.000 0.275 34 V C 0.529 176.649 176.094 0.043 0.000 1.020 34 V CA -0.619 61.656 62.300 -0.042 0.000 0.811 34 V CB 1.351 33.061 31.823 -0.188 0.000 1.031 34 V HN 1.058 nan 8.190 nan 0.000 0.439 35 T N 1.348 115.968 114.554 0.109 0.000 2.791 35 T HA 0.185 4.554 4.350 0.032 0.000 0.323 35 T C 1.460 176.315 174.700 0.259 0.000 1.082 35 T CA -0.236 61.956 62.100 0.153 0.000 1.084 35 T CB 1.228 70.159 68.868 0.104 0.000 0.992 35 T HN 0.186 nan 8.240 nan 0.000 0.547 36 V N 1.007 121.057 119.914 0.226 0.000 2.407 36 V HA -0.137 4.002 4.120 0.032 0.000 0.248 36 V C 2.793 179.038 176.094 0.253 0.000 1.055 36 V CA 2.161 64.607 62.300 0.242 0.000 1.049 36 V CB -1.109 30.762 31.823 0.080 0.000 0.662 36 V HN 1.006 nan 8.190 nan 0.000 0.455 37 E N -0.008 120.291 120.200 0.164 0.000 2.106 37 E HA -0.174 4.195 4.350 0.032 0.000 0.192 37 E C 2.244 178.928 176.600 0.139 0.000 0.984 37 E CA 1.600 58.076 56.400 0.126 0.000 0.806 37 E CB -0.062 29.686 29.700 0.079 0.000 0.750 37 E HN 0.626 nan 8.360 nan 0.000 0.458 38 T N 0.160 114.813 114.554 0.166 0.000 2.951 38 T HA -0.141 4.228 4.350 0.032 0.000 0.268 38 T C 1.145 175.968 174.700 0.205 0.000 1.073 38 T CA 0.635 62.824 62.100 0.149 0.000 1.134 38 T CB -0.233 68.715 68.868 0.133 0.000 0.884 38 T HN 0.419 nan 8.240 nan 0.000 0.479 39 W N 1.966 123.320 121.300 0.089 0.000 2.381 39 W HA -0.093 4.552 4.660 -0.024 0.000 0.301 39 W C 1.829 178.399 176.519 0.086 0.000 1.205 39 W CA 0.774 58.189 57.345 0.117 0.000 1.285 39 W CB -0.137 29.500 29.460 0.295 0.000 1.133 39 W HN 0.320 nan 8.180 nan 0.000 0.521 40 Q N 0.106 119.998 119.800 0.153 0.000 2.297 40 Q HA -0.251 4.108 4.340 0.032 0.000 0.208 40 Q C 2.060 178.030 176.000 -0.050 0.000 0.981 40 Q CA 1.381 57.198 55.803 0.024 0.000 0.876 40 Q CB -0.384 28.399 28.738 0.075 0.000 0.921 40 Q HN 0.328 nan 8.270 nan 0.000 0.446 41 E N 0.030 120.204 120.200 -0.043 0.000 2.077 41 E HA -0.179 4.191 4.350 0.032 0.000 0.193 41 E C 1.297 177.823 176.600 -0.124 0.000 0.989 41 E CA 1.482 57.846 56.400 -0.061 0.000 0.800 41 E CB 0.009 29.691 29.700 -0.030 0.000 0.746 41 E HN 0.468 nan 8.360 nan 0.000 0.452 42 G N 0.057 108.721 108.800 -0.226 0.000 2.176 42 G HA2 -0.320 3.659 3.960 0.032 0.000 0.232 42 G HA3 -0.320 3.659 3.960 0.032 0.000 0.232 42 G C 1.137 175.879 174.900 -0.264 0.000 0.986 42 G CA 1.196 46.110 45.100 -0.310 0.000 0.643 42 G HN 0.487 nan 8.290 nan 0.000 0.522 43 S N -0.383 115.207 115.700 -0.184 0.000 2.414 43 S HA 0.272 4.761 4.470 0.032 0.000 0.227 43 S C 2.184 176.708 174.600 -0.127 0.000 1.022 43 S CA 1.039 59.163 58.200 -0.127 0.000 0.958 43 S CB -0.048 63.109 63.200 -0.071 0.000 0.797 43 S HN 0.446 nan 8.310 nan 0.000 0.493 44 L N 1.126 122.257 121.223 -0.154 0.000 2.044 44 L HA -0.006 4.353 4.340 0.032 0.000 0.205 44 L C 2.907 179.659 176.870 -0.196 0.000 1.075 44 L CA 1.481 56.276 54.840 -0.076 0.000 0.747 44 L CB -0.465 41.643 42.059 0.081 0.000 0.903 44 L HN 0.352 nan 8.230 nan 0.000 0.435 45 K N 0.009 119.994 120.400 -0.691 0.000 2.059 45 K HA -0.268 4.071 4.320 0.032 0.000 0.212 45 K C 1.885 178.344 176.600 -0.234 0.000 1.050 45 K CA 1.920 57.790 56.287 -0.695 0.000 0.927 45 K CB -0.124 31.814 32.500 -0.937 0.000 0.714 45 K HN 0.394 nan 8.250 nan 0.000 0.447 46 A N 0.645 123.336 122.820 -0.214 0.000 1.969 46 A HA -0.126 4.213 4.320 0.032 0.000 0.218 46 A C 2.052 179.584 177.584 -0.087 0.000 1.169 46 A CA 2.127 54.087 52.037 -0.128 0.000 0.635 46 A CB -0.412 18.519 19.000 -0.114 0.000 0.810 46 A HN 0.544 nan 8.150 nan 0.000 0.445 47 S N -0.412 115.251 115.700 -0.061 0.000 2.470 47 S HA 0.460 4.949 4.470 0.032 0.000 0.225 47 S C 1.030 175.615 174.600 -0.026 0.000 1.006 47 S CA 0.326 58.514 58.200 -0.020 0.000 0.934 47 S CB -0.550 62.665 63.200 0.024 0.000 0.778 47 S HN 0.840 nan 8.310 nan 0.000 0.517 48 A N 2.072 124.858 122.820 -0.058 0.000 2.440 48 A HA 0.549 4.888 4.320 0.032 0.000 0.251 48 A C 1.124 178.379 177.584 -0.548 0.000 1.089 48 A CA -0.502 51.341 52.037 -0.324 0.000 0.779 48 A CB -0.001 18.957 19.000 -0.069 0.000 1.022 48 A HN 0.418 nan 8.150 nan 0.000 0.492 49 L N 2.480 123.056 121.223 -1.078 0.000 2.043 49 L HA -0.157 4.202 4.340 0.032 0.000 0.212 49 L C 1.097 177.533 176.870 -0.724 0.000 1.075 49 L CA 2.243 56.596 54.840 -0.813 0.000 0.752 49 L CB -0.562 40.973 42.059 -0.874 0.000 0.891 49 L HN 0.747 nan 8.230 nan 0.000 0.432 50 Y N -0.616 119.513 120.300 -0.285 0.000 2.660 50 Y HA 0.503 5.070 4.550 0.029 0.000 0.254 50 Y C 1.578 177.462 175.900 -0.026 0.000 1.176 50 Y CA -0.270 57.769 58.100 -0.102 0.000 1.195 50 Y CB 0.008 38.441 38.460 -0.045 0.000 1.190 50 Y HN 0.182 nan 8.280 nan 0.000 0.535 51 G N 0.470 109.304 108.800 0.057 0.000 2.179 51 G HA2 -0.252 3.728 3.960 0.032 0.000 0.257 51 G HA3 -0.252 3.728 3.960 0.032 0.000 0.257 51 G C 0.012 175.153 174.900 0.403 0.000 1.010 51 G CA 0.245 45.444 45.100 0.165 0.000 0.736 51 G HN 0.406 nan 8.290 nan 0.000 0.513 52 Q N -1.405 118.605 119.800 0.349 0.000 2.495 52 Q HA 0.776 5.135 4.340 0.032 0.000 0.287 52 Q C -0.239 175.933 176.000 0.286 0.000 1.078 52 Q CA -0.962 55.050 55.803 0.349 0.000 0.793 52 Q CB 2.045 30.932 28.738 0.247 0.000 1.459 52 Q HN 0.254 nan 8.270 nan 0.000 0.422 53 L N 0.791 122.120 121.223 0.177 0.000 2.303 53 L HA 0.631 4.990 4.340 0.032 0.000 0.266 53 L C -2.296 174.761 176.870 0.312 0.000 1.011 53 L CA -2.310 52.655 54.840 0.208 0.000 0.818 53 L CB 1.283 43.315 42.059 -0.044 0.000 1.326 53 L HN 0.380 nan 8.230 nan 0.000 0.435 54 P HA 0.164 nan 4.420 nan 0.000 0.272 54 P C -1.290 176.091 177.300 0.134 0.000 1.223 54 P CA -0.314 62.797 63.100 0.019 0.000 0.784 54 P CB 0.675 32.175 31.700 -0.333 0.000 0.923 55 K N 1.865 122.333 120.400 0.114 0.000 2.318 55 K HA 0.629 4.968 4.320 0.032 0.000 0.249 55 K C -1.900 174.722 176.600 0.037 0.000 0.942 55 K CA -0.707 55.593 56.287 0.022 0.000 0.808 55 K CB 1.035 33.573 32.500 0.063 0.000 1.189 55 K HN 0.328 nan 8.250 nan 0.000 0.428 56 F N 2.380 122.183 119.950 -0.245 0.000 2.574 56 F HA 0.295 4.840 4.527 0.029 0.000 0.313 56 F C -1.341 174.347 175.800 -0.187 0.000 1.130 56 F CA -0.462 57.429 58.000 -0.181 0.000 0.936 56 F CB 2.282 41.167 39.000 -0.191 0.000 1.219 56 F HN 0.557 nan 8.300 nan 0.000 0.445 57 Q N 3.993 123.424 119.800 -0.614 0.000 2.333 57 Q HA 0.407 4.766 4.340 0.032 0.000 0.267 57 Q C -2.016 173.635 176.000 -0.581 0.000 1.012 57 Q CA -0.412 55.131 55.803 -0.433 0.000 0.824 57 Q CB 1.681 30.253 28.738 -0.277 0.000 1.290 57 Q HN 0.565 nan 8.270 nan 0.000 0.449 58 D N 3.236 123.488 120.400 -0.248 0.000 2.473 58 D HA 0.514 5.174 4.640 0.032 0.000 0.253 58 D C 0.555 176.827 176.300 -0.046 0.000 1.233 58 D CA 0.725 54.700 54.000 -0.042 0.000 0.908 58 D CB 0.812 41.799 40.800 0.312 0.000 1.170 58 D HN 0.713 nan 8.370 nan 0.000 0.558 59 G N 4.621 113.360 108.800 -0.101 0.000 2.672 59 G HA2 -0.386 3.593 3.960 0.032 0.000 0.324 59 G HA3 -0.386 3.593 3.960 0.032 0.000 0.324 59 G C 0.770 175.628 174.900 -0.071 0.000 1.286 59 G CA 0.724 45.775 45.100 -0.083 0.000 1.004 59 G HN 0.565 nan 8.290 nan 0.000 0.548 60 D N 0.659 121.031 120.400 -0.046 0.000 2.363 60 D HA 0.135 4.794 4.640 0.032 0.000 0.220 60 D C 1.270 177.539 176.300 -0.051 0.000 0.994 60 D CA 0.260 54.234 54.000 -0.043 0.000 0.890 60 D CB 0.074 40.858 40.800 -0.027 0.000 0.906 60 D HN 0.290 nan 8.370 nan 0.000 0.530 61 L N 1.099 122.287 121.223 -0.059 0.000 2.305 61 L HA 0.196 4.555 4.340 0.032 0.000 0.281 61 L C -0.276 176.525 176.870 -0.114 0.000 1.085 61 L CA 0.051 54.845 54.840 -0.078 0.000 0.813 61 L CB 1.112 43.112 42.059 -0.098 0.000 1.157 61 L HN -0.188 nan 8.230 nan 0.000 0.436 62 T N 5.252 119.736 114.554 -0.116 0.000 2.771 62 T HA 0.521 4.890 4.350 0.032 0.000 0.281 62 T C -0.481 174.087 174.700 -0.220 0.000 0.982 62 T CA -0.505 61.485 62.100 -0.183 0.000 0.978 62 T CB 1.470 70.233 68.868 -0.174 0.000 0.930 62 T HN 0.141 nan 8.240 nan 0.000 0.447 63 L N 3.226 124.291 121.223 -0.264 0.000 2.342 63 L HA 0.628 4.987 4.340 0.032 0.000 0.271 63 L C -0.787 175.820 176.870 -0.437 0.000 1.008 63 L CA -1.051 53.656 54.840 -0.222 0.000 0.818 63 L CB 1.225 43.235 42.059 -0.081 0.000 1.296 63 L HN 0.630 nan 8.230 nan 0.000 0.427 64 Y N 0.588 120.930 120.300 0.070 0.000 2.650 64 Y HA 0.645 5.212 4.550 0.029 0.000 0.331 64 Y C -0.278 175.673 175.900 0.086 0.000 1.082 64 Y CA -0.873 57.288 58.100 0.102 0.000 1.171 64 Y CB 0.950 39.502 38.460 0.153 0.000 1.326 64 Y HN 0.453 nan 8.280 nan 0.000 0.513 65 Q N -0.139 119.820 119.800 0.265 0.000 2.979 65 Q HA -0.137 4.222 4.340 0.032 0.000 0.108 65 Q C 0.841 176.841 176.000 0.001 0.000 1.574 65 Q CA 0.595 56.471 55.803 0.122 0.000 0.387 65 Q CB -0.815 27.998 28.738 0.125 0.000 0.612 65 Q HN 0.999 nan 8.270 nan 0.000 0.321 66 S N 1.796 117.472 115.700 -0.039 0.000 2.370 66 S HA -0.227 4.263 4.470 0.032 0.000 0.226 66 S C 1.156 175.668 174.600 -0.148 0.000 1.033 66 S CA 1.826 59.955 58.200 -0.118 0.000 1.011 66 S CB -0.131 63.006 63.200 -0.106 0.000 0.852 66 S HN 0.675 nan 8.310 nan 0.000 0.457 67 N N 1.061 119.703 118.700 -0.097 0.000 2.331 67 N HA 0.016 4.775 4.740 0.032 0.000 0.180 67 N C 1.608 177.007 175.510 -0.185 0.000 1.019 67 N CA 1.321 54.300 53.050 -0.118 0.000 0.881 67 N CB -0.402 38.062 38.487 -0.039 0.000 0.972 67 N HN 0.377 nan 8.380 nan 0.000 0.435 68 T N 1.007 115.489 114.554 -0.120 0.000 2.746 68 T HA -0.047 4.322 4.350 0.032 0.000 0.267 68 T C 1.860 176.460 174.700 -0.167 0.000 1.039 68 T CA 0.906 62.945 62.100 -0.103 0.000 1.142 68 T CB -0.212 68.645 68.868 -0.018 0.000 0.866 68 T HN 0.184 nan 8.240 nan 0.000 0.444 69 I N 0.619 121.043 120.570 -0.242 0.000 2.315 69 I HA -0.096 4.093 4.170 0.032 0.000 0.248 69 I C 2.214 178.058 176.117 -0.456 0.000 1.117 69 I CA 0.957 62.007 61.300 -0.418 0.000 1.404 69 I CB -0.467 37.160 38.000 -0.623 0.000 1.071 69 I HN 0.175 nan 8.210 nan 0.000 0.419 70 L N 0.228 121.197 121.223 -0.425 0.000 1.989 70 L HA -0.229 4.130 4.340 0.032 0.000 0.211 70 L C 2.838 179.223 176.870 -0.809 0.000 1.071 70 L CA 1.638 56.178 54.840 -0.499 0.000 0.749 70 L CB -0.614 41.240 42.059 -0.342 0.000 0.890 70 L HN 0.147 nan 8.230 nan 0.000 0.431 71 R N -1.168 118.834 120.500 -0.830 0.000 2.081 71 R HA -0.216 4.143 4.340 0.032 0.000 0.235 71 R C 2.356 178.477 176.300 -0.298 0.000 1.131 71 R CA 1.665 57.290 56.100 -0.792 0.000 0.960 71 R CB -0.585 29.473 30.300 -0.404 0.000 0.856 71 R HN 0.400 nan 8.270 nan 0.000 0.436 72 H N 0.522 119.438 119.070 -0.257 0.000 2.353 72 H HA -0.144 4.431 4.556 0.032 0.000 0.298 72 H C 1.672 176.925 175.328 -0.125 0.000 1.103 72 H CA 1.681 57.648 56.048 -0.134 0.000 1.293 72 H CB -0.022 29.671 29.762 -0.115 0.000 1.372 72 H HN 0.007 nan 8.280 nan 0.000 0.501 73 L N 0.083 121.113 121.223 -0.321 0.000 2.056 73 L HA 0.035 4.395 4.340 0.032 0.000 0.207 73 L C 2.869 179.618 176.870 -0.201 0.000 1.078 73 L CA 1.856 56.503 54.840 -0.322 0.000 0.749 73 L CB -1.387 40.456 42.059 -0.359 0.000 0.901 73 L HN 0.572 nan 8.230 nan 0.000 0.433 74 G N -1.222 107.484 108.800 -0.157 0.000 2.450 74 G HA2 -0.318 3.661 3.960 0.032 0.000 0.220 74 G HA3 -0.318 3.661 3.960 0.032 0.000 0.220 74 G C 1.906 176.909 174.900 0.173 0.000 1.130 74 G CA 0.849 45.997 45.100 0.080 0.000 0.760 74 G HN 0.311 nan 8.290 nan 0.000 0.557 75 R N 0.164 120.745 120.500 0.134 0.000 2.115 75 R HA -0.034 4.326 4.340 0.032 0.000 0.226 75 R C 2.797 179.083 176.300 -0.023 0.000 1.100 75 R CA 1.877 58.033 56.100 0.093 0.000 0.980 75 R CB -0.220 30.112 30.300 0.053 0.000 0.875 75 R HN 0.478 nan 8.270 nan 0.000 0.445 76 T N -2.015 112.472 114.554 -0.112 0.000 2.976 76 T HA 0.052 4.421 4.350 0.032 0.000 0.257 76 T C 1.427 176.105 174.700 -0.037 0.000 1.051 76 T CA 0.234 62.273 62.100 -0.102 0.000 1.141 76 T CB 0.161 68.917 68.868 -0.187 0.000 0.881 76 T HN 0.032 nan 8.240 nan 0.000 0.461 77 L N 1.295 122.497 121.223 -0.034 0.000 2.607 77 L HA 0.451 4.810 4.340 0.032 0.000 0.228 77 L C 1.715 178.593 176.870 0.014 0.000 1.123 77 L CA 0.724 55.560 54.840 -0.006 0.000 0.890 77 L CB -1.023 41.024 42.059 -0.020 0.000 1.103 77 L HN 0.695 nan 8.230 nan 0.000 0.468 78 G N 1.024 109.844 108.800 0.034 0.000 2.291 78 G HA2 -0.252 3.727 3.960 0.032 0.000 0.271 78 G HA3 -0.252 3.727 3.960 0.032 0.000 0.271 78 G C 0.214 175.151 174.900 0.062 0.000 1.099 78 G CA 0.199 45.330 45.100 0.051 0.000 0.919 78 G HN 0.340 nan 8.290 nan 0.000 0.496 79 L N -0.786 120.503 121.223 0.111 0.000 3.096 79 L HA 0.449 4.808 4.340 0.032 0.000 0.272 79 L C 0.226 177.201 176.870 0.175 0.000 1.311 79 L CA -0.659 54.237 54.840 0.094 0.000 0.943 79 L CB 0.385 42.510 42.059 0.109 0.000 1.348 79 L HN 0.185 nan 8.230 nan 0.000 0.562 80 Y N 1.094 121.435 120.300 0.069 0.000 2.685 80 Y HA 0.522 5.092 4.550 0.032 0.000 0.257 80 Y C 0.901 176.813 175.900 0.021 0.000 1.053 80 Y CA -0.792 57.376 58.100 0.112 0.000 1.106 80 Y CB 0.713 39.279 38.460 0.175 0.000 1.193 80 Y HN 0.323 nan 8.280 nan 0.000 0.602 81 G N 1.801 110.686 108.800 0.141 0.000 2.870 81 G HA2 -0.353 3.626 3.960 0.032 0.000 0.685 81 G HA3 -0.353 3.626 3.960 0.032 0.000 0.685 81 G C 0.595 175.529 174.900 0.057 0.000 1.556 81 G CA 0.050 45.192 45.100 0.071 0.000 1.042 81 G HN 0.513 nan 8.290 nan 0.000 0.592 82 K N 0.068 120.484 120.400 0.027 0.000 2.439 82 K HA 0.238 4.577 4.320 0.032 0.000 0.197 82 K C 0.770 177.377 176.600 0.012 0.000 1.041 82 K CA 1.783 58.080 56.287 0.017 0.000 0.970 82 K CB 0.181 32.688 32.500 0.012 0.000 0.773 82 K HN 0.967 nan 8.250 nan 0.000 0.479 83 D N -1.933 118.476 120.400 0.014 0.000 2.752 83 D HA 0.034 4.693 4.640 0.032 0.000 0.313 83 D C 0.425 176.725 176.300 -0.001 0.000 1.225 83 D CA -0.866 53.136 54.000 0.003 0.000 0.976 83 D CB 0.285 41.087 40.800 0.004 0.000 1.443 83 D HN -0.094 nan 8.370 nan 0.000 0.515 84 Q N -0.937 118.856 119.800 -0.011 0.000 2.096 84 Q HA -0.261 4.098 4.340 0.032 0.000 0.204 84 Q C 1.759 177.761 176.000 0.004 0.000 0.982 84 Q CA 1.859 57.653 55.803 -0.015 0.000 0.850 84 Q CB 0.076 28.805 28.738 -0.014 0.000 0.901 84 Q HN 0.613 nan 8.270 nan 0.000 0.422 85 Q N 0.134 119.941 119.800 0.011 0.000 2.049 85 Q HA -0.181 4.178 4.340 0.032 0.000 0.198 85 Q C 1.697 177.714 176.000 0.030 0.000 0.971 85 Q CA 1.179 56.993 55.803 0.018 0.000 0.833 85 Q CB 0.049 28.795 28.738 0.013 0.000 0.896 85 Q HN 0.392 nan 8.270 nan 0.000 0.434 86 E N 0.288 120.507 120.200 0.031 0.000 2.097 86 E HA -0.239 4.130 4.350 0.032 0.000 0.196 86 E C 1.942 178.592 176.600 0.082 0.000 1.000 86 E CA 1.004 57.429 56.400 0.042 0.000 0.804 86 E CB -0.161 29.560 29.700 0.036 0.000 0.740 86 E HN 0.489 nan 8.360 nan 0.000 0.454 87 A N 1.551 124.435 122.820 0.107 0.000 1.873 87 A HA -0.219 4.121 4.320 0.032 0.000 0.218 87 A C 2.420 180.134 177.584 0.216 0.000 1.193 87 A CA 2.084 54.246 52.037 0.208 0.000 0.629 87 A CB -0.806 18.201 19.000 0.011 0.000 0.826 87 A HN 0.327 nan 8.150 nan 0.000 0.447 88 A N -0.764 122.122 122.820 0.111 0.000 2.019 88 A HA 0.020 4.360 4.320 0.032 0.000 0.219 88 A C 2.120 179.748 177.584 0.075 0.000 1.164 88 A CA 1.474 53.567 52.037 0.093 0.000 0.644 88 A CB -0.453 18.578 19.000 0.052 0.000 0.805 88 A HN 0.491 nan 8.150 nan 0.000 0.449 89 L N -1.000 120.255 121.223 0.054 0.000 2.162 89 L HA -0.069 4.290 4.340 0.032 0.000 0.205 89 L C 2.471 179.339 176.870 -0.003 0.000 1.086 89 L CA 0.640 55.493 54.840 0.022 0.000 0.778 89 L CB -0.717 41.348 42.059 0.011 0.000 0.928 89 L HN 0.212 nan 8.230 nan 0.000 0.446 90 V N 0.426 120.329 119.914 -0.019 0.000 2.252 90 V HA -0.339 3.800 4.120 0.032 0.000 0.249 90 V C 2.143 178.154 176.094 -0.139 0.000 1.056 90 V CA 2.164 64.368 62.300 -0.161 0.000 1.022 90 V CB -0.552 31.122 31.823 -0.248 0.000 0.641 90 V HN 0.430 nan 8.190 nan 0.000 0.445 91 D N -0.904 119.526 120.400 0.051 0.000 2.182 91 D HA -0.210 4.450 4.640 0.032 0.000 0.201 91 D C 1.994 178.336 176.300 0.071 0.000 0.986 91 D CA 1.431 55.507 54.000 0.127 0.000 0.847 91 D CB -0.269 40.657 40.800 0.209 0.000 0.942 91 D HN 0.420 nan 8.370 nan 0.000 0.467 92 M N -0.051 119.574 119.600 0.043 0.000 2.175 92 M HA -0.133 4.366 4.480 0.032 0.000 0.264 92 M C 1.846 178.163 176.300 0.029 0.000 1.063 92 M CA 0.906 56.223 55.300 0.028 0.000 1.119 92 M CB 0.208 32.814 32.600 0.011 0.000 1.377 92 M HN -0.147 nan 8.290 nan 0.000 0.415 93 V N 0.789 120.714 119.914 0.019 0.000 2.244 93 V HA -0.312 3.828 4.120 0.032 0.000 0.244 93 V C 2.144 178.296 176.094 0.098 0.000 1.042 93 V CA 2.254 64.599 62.300 0.075 0.000 1.006 93 V CB -1.124 30.708 31.823 0.015 0.000 0.641 93 V HN 0.605 nan 8.190 nan 0.000 0.446 94 N N 0.178 118.883 118.700 0.009 0.000 2.037 94 N HA -0.265 4.494 4.740 0.032 0.000 0.196 94 N C 1.525 177.092 175.510 0.096 0.000 1.034 94 N CA 2.135 55.216 53.050 0.053 0.000 0.861 94 N CB -0.185 38.385 38.487 0.138 0.000 1.039 94 N HN 0.475 nan 8.380 nan 0.000 0.427 95 D N -0.480 119.977 120.400 0.094 0.000 2.190 95 D HA -0.117 4.542 4.640 0.032 0.000 0.200 95 D C 1.726 178.085 176.300 0.097 0.000 0.992 95 D CA 1.196 55.247 54.000 0.085 0.000 0.854 95 D CB -0.724 40.117 40.800 0.067 0.000 0.936 95 D HN 0.476 nan 8.370 nan 0.000 0.462 96 G N 0.117 108.996 108.800 0.132 0.000 2.396 96 G HA2 -0.115 3.865 3.960 0.032 0.000 0.214 96 G HA3 -0.115 3.865 3.960 0.032 0.000 0.214 96 G C 1.836 176.949 174.900 0.356 0.000 1.166 96 G CA 0.430 45.642 45.100 0.187 0.000 0.793 96 G HN 0.216 nan 8.290 nan 0.000 0.533 97 V N 1.123 121.209 119.914 0.286 0.000 2.233 97 V HA -0.222 3.917 4.120 0.032 0.000 0.247 97 V C 2.679 178.824 176.094 0.085 0.000 1.050 97 V CA 2.482 64.819 62.300 0.062 0.000 1.010 97 V CB -0.489 31.283 31.823 -0.086 0.000 0.637 97 V HN 0.471 nan 8.190 nan 0.000 0.444 98 E N 0.847 121.099 120.200 0.087 0.000 2.086 98 E HA -0.295 4.074 4.350 0.032 0.000 0.205 98 E C 1.743 178.407 176.600 0.106 0.000 1.027 98 E CA 2.306 58.757 56.400 0.086 0.000 0.830 98 E CB -0.582 29.163 29.700 0.075 0.000 0.751 98 E HN 0.647 nan 8.360 nan 0.000 0.456 99 D N -0.522 119.944 120.400 0.111 0.000 2.123 99 D HA -0.167 4.492 4.640 0.032 0.000 0.196 99 D C 1.869 178.257 176.300 0.146 0.000 0.992 99 D CA 1.183 55.250 54.000 0.112 0.000 0.833 99 D CB -0.421 40.432 40.800 0.088 0.000 0.954 99 D HN 0.248 nan 8.370 nan 0.000 0.455 100 L N 0.460 121.785 121.223 0.170 0.000 2.217 100 L HA 0.004 4.363 4.340 0.032 0.000 0.211 100 L C 2.072 179.105 176.870 0.271 0.000 1.107 100 L CA 1.327 56.293 54.840 0.210 0.000 0.783 100 L CB -0.269 41.895 42.059 0.175 0.000 0.919 100 L HN -0.135 nan 8.230 nan 0.000 0.442 101 R N -0.709 119.912 120.500 0.200 0.000 2.062 101 R HA -0.057 4.302 4.340 0.032 0.000 0.229 101 R C 2.224 178.681 176.300 0.262 0.000 1.128 101 R CA 1.129 57.360 56.100 0.218 0.000 0.960 101 R CB -0.326 30.053 30.300 0.132 0.000 0.855 101 R HN 0.426 nan 8.270 nan 0.000 0.432 102 A N 1.717 124.655 122.820 0.197 0.000 1.869 102 A HA -0.278 4.061 4.320 0.032 0.000 0.218 102 A C 2.033 179.741 177.584 0.207 0.000 1.203 102 A CA 2.181 54.323 52.037 0.176 0.000 0.638 102 A CB -0.575 18.503 19.000 0.129 0.000 0.831 102 A HN 0.391 nan 8.150 nan 0.000 0.450 103 K N -1.875 118.669 120.400 0.241 0.000 2.063 103 K HA -0.186 4.153 4.320 0.032 0.000 0.208 103 K C 2.023 178.818 176.600 0.324 0.000 1.048 103 K CA 1.826 58.286 56.287 0.288 0.000 0.928 103 K CB -0.436 32.264 32.500 0.334 0.000 0.713 103 K HN 0.696 nan 8.250 nan 0.000 0.442 104 Y N 1.419 121.849 120.300 0.218 0.000 2.145 104 Y HA -0.185 4.384 4.550 0.032 0.000 0.286 104 Y C 1.865 177.715 175.900 -0.084 0.000 1.145 104 Y CA 1.344 59.420 58.100 -0.040 0.000 1.148 104 Y CB -0.131 38.344 38.460 0.026 0.000 0.981 104 Y HN -0.078 nan 8.280 nan 0.000 0.507 105 I N -0.336 120.341 120.570 0.178 0.000 2.264 105 I HA -0.326 3.863 4.170 0.032 0.000 0.248 105 I C 2.698 178.869 176.117 0.090 0.000 1.111 105 I CA 1.843 63.225 61.300 0.137 0.000 1.382 105 I CB -0.461 37.718 38.000 0.298 0.000 1.060 105 I HN 0.298 nan 8.210 nan 0.000 0.418 106 S N 0.178 115.921 115.700 0.073 0.000 2.496 106 S HA -0.037 4.452 4.470 0.032 0.000 0.224 106 S C 1.807 176.399 174.600 -0.013 0.000 0.996 106 S CA 0.423 58.662 58.200 0.064 0.000 0.927 106 S CB -0.060 63.192 63.200 0.086 0.000 0.774 106 S HN 0.327 nan 8.310 nan 0.000 0.524 107 L N 1.314 122.459 121.223 -0.130 0.000 2.049 107 L HA 0.129 4.488 4.340 0.032 0.000 0.203 107 L C 2.022 178.758 176.870 -0.224 0.000 1.074 107 L CA 1.366 56.075 54.840 -0.218 0.000 0.749 107 L CB -0.449 41.308 42.059 -0.503 0.000 0.907 107 L HN 0.228 nan 8.230 nan 0.000 0.439 108 I N -0.593 119.707 120.570 -0.450 0.000 2.118 108 I HA -0.327 3.862 4.170 0.032 0.000 0.241 108 I C 2.369 178.194 176.117 -0.487 0.000 1.070 108 I CA 1.949 62.890 61.300 -0.599 0.000 1.327 108 I CB -1.375 35.996 38.000 -1.048 0.000 1.034 108 I HN 0.313 nan 8.210 nan 0.000 0.405 109 Y N 0.017 120.227 120.300 -0.150 0.000 2.503 109 Y HA 0.027 4.593 4.550 0.028 0.000 0.278 109 Y C 2.410 178.271 175.900 -0.066 0.000 1.111 109 Y CA 0.735 58.769 58.100 -0.110 0.000 1.270 109 Y CB -0.361 38.039 38.460 -0.099 0.000 1.063 109 Y HN 0.080 nan 8.280 nan 0.000 0.548 110 T N -1.063 113.536 114.554 0.075 0.000 2.987 110 T HA 0.070 4.439 4.350 0.032 0.000 0.248 110 T C 0.274 174.993 174.700 0.031 0.000 0.997 110 T CA 0.424 62.557 62.100 0.055 0.000 1.013 110 T CB -0.091 68.811 68.868 0.056 0.000 1.077 110 T HN 0.437 nan 8.240 nan 0.000 0.483 111 N N -0.012 118.699 118.700 0.019 0.000 2.732 111 N HA 0.177 4.936 4.740 0.032 0.000 0.230 111 N C 0.046 175.557 175.510 0.002 0.000 1.487 111 N CA -0.476 52.583 53.050 0.015 0.000 0.765 111 N CB -0.160 38.333 38.487 0.008 0.000 1.384 111 N HN 0.002 nan 8.380 nan 0.000 0.530 112 Y N 1.288 121.516 120.300 -0.119 0.000 2.109 112 Y HA -0.016 4.557 4.550 0.039 0.000 0.285 112 Y C 1.959 177.798 175.900 -0.100 0.000 1.131 112 Y CA 1.759 59.766 58.100 -0.155 0.000 1.121 112 Y CB 0.144 38.488 38.460 -0.193 0.000 0.987 112 Y HN 0.393 nan 8.280 nan 0.000 0.495 113 E N 0.236 120.446 120.200 0.017 0.000 2.070 113 E HA -0.197 4.172 4.350 0.032 0.000 0.197 113 E C 2.067 178.607 176.600 -0.101 0.000 1.004 113 E CA 1.779 58.152 56.400 -0.044 0.000 0.805 113 E CB -0.514 29.208 29.700 0.036 0.000 0.744 113 E HN 0.525 nan 8.360 nan 0.000 0.451 114 A N -0.789 121.992 122.820 -0.065 0.000 2.238 114 A HA 0.270 4.609 4.320 0.032 0.000 0.210 114 A C 2.019 179.567 177.584 -0.061 0.000 1.179 114 A CA 0.848 52.853 52.037 -0.052 0.000 0.827 114 A CB -0.010 18.977 19.000 -0.022 0.000 0.856 114 A HN 0.290 nan 8.150 nan 0.000 0.488 115 G N -0.375 108.368 108.800 -0.096 0.000 2.719 115 G HA2 0.003 3.982 3.960 0.032 0.000 0.211 115 G HA3 0.003 3.982 3.960 0.032 0.000 0.211 115 G C 1.416 176.271 174.900 -0.074 0.000 1.140 115 G CA 0.698 45.759 45.100 -0.065 0.000 0.790 115 G HN 0.484 nan 8.290 nan 0.000 0.529 116 K N 0.824 121.102 120.400 -0.203 0.000 1.973 116 K HA -0.110 4.229 4.320 0.032 0.000 0.212 116 K C 1.969 178.545 176.600 -0.041 0.000 1.047 116 K CA 1.765 57.921 56.287 -0.218 0.000 0.937 116 K CB -0.090 32.128 32.500 -0.470 0.000 0.721 116 K HN 0.029 nan 8.250 nan 0.000 0.440 117 D N 0.892 121.260 120.400 -0.053 0.000 2.158 117 D HA -0.168 4.491 4.640 0.032 0.000 0.197 117 D C 1.543 177.858 176.300 0.025 0.000 0.995 117 D CA 1.423 55.418 54.000 -0.008 0.000 0.846 117 D CB -0.452 40.336 40.800 -0.019 0.000 0.941 117 D HN 0.317 nan 8.370 nan 0.000 0.456 118 D N -0.872 119.545 120.400 0.028 0.000 2.144 118 D HA -0.139 4.521 4.640 0.032 0.000 0.200 118 D C 1.804 178.144 176.300 0.067 0.000 0.978 118 D CA 0.580 54.603 54.000 0.038 0.000 0.833 118 D CB -0.278 40.543 40.800 0.034 0.000 0.961 118 D HN 0.286 nan 8.370 nan 0.000 0.470 119 Y N 1.006 121.297 120.300 -0.015 0.000 2.109 119 Y HA -0.200 4.372 4.550 0.036 0.000 0.285 119 Y C 2.161 178.088 175.900 0.046 0.000 1.131 119 Y CA 1.220 59.329 58.100 0.015 0.000 1.121 119 Y CB -0.356 38.101 38.460 -0.005 0.000 0.987 119 Y HN -0.179 nan 8.280 nan 0.000 0.495 120 V N 0.515 120.571 119.914 0.237 0.000 2.392 120 V HA -0.301 3.838 4.120 0.032 0.000 0.249 120 V C 2.243 178.372 176.094 0.059 0.000 1.059 120 V CA 2.141 64.539 62.300 0.164 0.000 1.051 120 V CB -0.822 31.094 31.823 0.154 0.000 0.658 120 V HN 0.222 nan 8.190 nan 0.000 0.455 121 K N 1.026 121.448 120.400 0.037 0.000 2.089 121 K HA -0.172 4.167 4.320 0.032 0.000 0.210 121 K C 1.998 178.591 176.600 -0.012 0.000 1.048 121 K CA 1.856 58.151 56.287 0.013 0.000 0.926 121 K CB -0.614 31.892 32.500 0.009 0.000 0.714 121 K HN 0.500 nan 8.250 nan 0.000 0.448 122 A N -0.041 122.739 122.820 -0.066 0.000 2.178 122 A HA 0.057 4.396 4.320 0.032 0.000 0.211 122 A C 1.906 179.416 177.584 -0.123 0.000 1.157 122 A CA 0.280 52.254 52.037 -0.106 0.000 0.780 122 A CB -0.335 18.571 19.000 -0.156 0.000 0.828 122 A HN 0.289 nan 8.150 nan 0.000 0.476 123 L N 0.038 121.195 121.223 -0.109 0.000 1.976 123 L HA -0.109 4.250 4.340 0.032 0.000 0.209 123 L C -0.497 176.395 176.870 0.038 0.000 1.071 123 L CA 2.140 56.948 54.840 -0.052 0.000 0.746 123 L CB -1.318 40.787 42.059 0.076 0.000 0.890 123 L HN 0.199 nan 8.230 nan 0.000 0.432 124 P HA -0.202 nan 4.420 nan 0.000 0.218 124 P C 1.158 178.636 177.300 0.296 0.000 1.165 124 P CA 2.005 65.336 63.100 0.386 0.000 0.922 124 P CB -0.301 31.557 31.700 0.264 0.000 0.794 125 G N -1.764 107.113 108.800 0.129 0.000 2.882 125 G HA2 -0.164 3.815 3.960 0.032 0.000 0.206 125 G HA3 -0.164 3.815 3.960 0.032 0.000 0.206 125 G C 1.468 176.361 174.900 -0.013 0.000 1.155 125 G CA 0.293 45.429 45.100 0.061 0.000 0.800 125 G HN 0.255 nan 8.290 nan 0.000 0.524 126 Q N -0.689 119.087 119.800 -0.041 0.000 2.391 126 Q HA 0.337 4.696 4.340 0.032 0.000 0.243 126 Q C 2.183 178.131 176.000 -0.087 0.000 0.874 126 Q CA 0.171 55.931 55.803 -0.072 0.000 0.950 126 Q CB 0.061 28.750 28.738 -0.081 0.000 1.103 126 Q HN 0.404 nan 8.270 nan 0.000 0.544 127 L N 0.123 121.239 121.223 -0.180 0.000 2.492 127 L HA 0.092 4.452 4.340 0.032 0.000 0.223 127 L C 2.033 178.607 176.870 -0.494 0.000 1.132 127 L CA 0.473 55.112 54.840 -0.335 0.000 0.850 127 L CB -0.081 41.580 42.059 -0.664 0.000 0.966 127 L HN 0.136 nan 8.230 nan 0.000 0.454 128 K N 0.879 121.076 120.400 -0.338 0.000 2.057 128 K HA -0.127 4.212 4.320 0.032 0.000 0.206 128 K C -0.489 176.010 176.600 -0.167 0.000 1.050 128 K CA 1.078 57.292 56.287 -0.122 0.000 0.935 128 K CB -0.613 31.973 32.500 0.144 0.000 0.715 128 K HN 0.147 nan 8.250 nan 0.000 0.439 129 P HA -0.168 nan 4.420 nan 0.000 0.217 129 P C 0.713 177.725 177.300 -0.480 0.000 1.151 129 P CA 1.416 64.255 63.100 -0.436 0.000 0.849 129 P CB -0.050 31.250 31.700 -0.667 0.000 0.787 130 F N -0.973 118.857 119.950 -0.200 0.000 2.456 130 F HA -0.003 4.543 4.527 0.032 0.000 0.298 130 F C 2.379 178.043 175.800 -0.227 0.000 1.104 130 F CA 0.706 58.568 58.000 -0.231 0.000 1.435 130 F CB -0.984 37.836 39.000 -0.299 0.000 1.078 130 F HN -0.073 nan 8.300 nan 0.000 0.546 131 E N 0.564 120.728 120.200 -0.059 0.000 2.072 131 E HA -0.119 4.250 4.350 0.032 0.000 0.190 131 E C 2.005 178.602 176.600 -0.004 0.000 0.982 131 E CA 1.888 58.279 56.400 -0.014 0.000 0.803 131 E CB -0.390 29.379 29.700 0.115 0.000 0.755 131 E HN 0.244 nan 8.360 nan 0.000 0.453 132 T N 1.176 115.713 114.554 -0.030 0.000 2.545 132 T HA -0.200 4.169 4.350 0.032 0.000 0.261 132 T C 1.912 176.588 174.700 -0.041 0.000 1.097 132 T CA 1.736 63.814 62.100 -0.037 0.000 1.189 132 T CB -0.718 68.111 68.868 -0.065 0.000 0.863 132 T HN 0.110 nan 8.240 nan 0.000 0.405 133 L N 0.377 121.562 121.223 -0.063 0.000 2.034 133 L HA -0.169 4.190 4.340 0.032 0.000 0.217 133 L C 2.468 179.324 176.870 -0.024 0.000 1.077 133 L CA 1.137 55.951 54.840 -0.043 0.000 0.769 133 L CB -0.684 41.350 42.059 -0.042 0.000 0.890 133 L HN 0.189 nan 8.230 nan 0.000 0.435 134 L N -0.775 120.427 121.223 -0.034 0.000 2.362 134 L HA -0.114 4.245 4.340 0.032 0.000 0.219 134 L C 2.567 179.431 176.870 -0.010 0.000 1.134 134 L CA 1.713 56.534 54.840 -0.031 0.000 0.807 134 L CB -0.442 41.559 42.059 -0.096 0.000 0.927 134 L HN 0.428 nan 8.230 nan 0.000 0.447 135 S N -1.213 114.481 115.700 -0.009 0.000 2.356 135 S HA -0.166 4.323 4.470 0.032 0.000 0.219 135 S C 1.620 176.219 174.600 -0.002 0.000 1.036 135 S CA 0.483 58.682 58.200 -0.001 0.000 0.965 135 S CB -0.683 62.518 63.200 0.002 0.000 0.864 135 S HN 0.612 nan 8.310 nan 0.000 0.471 136 Q N 1.453 121.249 119.800 -0.006 0.000 2.518 136 Q HA 0.171 4.531 4.340 0.032 0.000 0.217 136 Q C -0.248 175.753 176.000 0.001 0.000 0.974 136 Q CA 0.269 56.069 55.803 -0.005 0.000 0.971 136 Q CB -0.635 28.096 28.738 -0.011 0.000 0.988 136 Q HN 0.580 nan 8.270 nan 0.000 0.536 137 N N 0.489 119.193 118.700 0.006 0.000 2.790 137 N HA 0.068 4.827 4.740 0.032 0.000 0.256 137 N C -1.158 174.362 175.510 0.016 0.000 1.409 137 N CA -0.160 52.900 53.050 0.016 0.000 0.799 137 N CB 0.339 38.842 38.487 0.027 0.000 1.170 137 N HN 0.019 nan 8.380 nan 0.000 0.507 138 Q N 1.025 120.831 119.800 0.011 0.000 2.481 138 Q HA -0.207 4.153 4.340 0.032 0.000 0.272 138 Q C 0.682 176.682 176.000 -0.000 0.000 1.157 138 Q CA 0.872 56.678 55.803 0.006 0.000 0.935 138 Q CB -1.647 27.095 28.738 0.008 0.000 1.338 138 Q HN 0.895 nan 8.270 nan 0.000 0.494 139 G N -1.888 106.913 108.800 0.001 0.000 2.155 139 G HA2 -0.152 3.827 3.960 0.032 0.000 0.257 139 G HA3 -0.152 3.827 3.960 0.032 0.000 0.257 139 G C 0.689 175.589 174.900 0.001 0.000 0.983 139 G CA 0.725 45.824 45.100 -0.000 0.000 0.676 139 G HN 1.607 nan 8.290 nan 0.000 0.528 140 G N -1.055 107.746 108.800 0.003 0.000 2.141 140 G HA2 -0.250 3.729 3.960 0.032 0.000 0.242 140 G HA3 -0.250 3.729 3.960 0.032 0.000 0.242 140 G C 0.789 175.688 174.900 -0.002 0.000 0.982 140 G CA 1.231 46.337 45.100 0.010 0.000 0.662 140 G HN 0.901 nan 8.290 nan 0.000 0.527 141 K N -0.168 120.213 120.400 -0.032 0.000 2.393 141 K HA 0.152 4.491 4.320 0.032 0.000 0.193 141 K C 2.078 178.576 176.600 -0.170 0.000 1.026 141 K CA 1.297 57.540 56.287 -0.074 0.000 1.064 141 K CB 0.255 32.721 32.500 -0.057 0.000 0.833 141 K HN 0.580 nan 8.250 nan 0.000 0.521 142 T N -1.590 112.839 114.554 -0.209 0.000 3.447 142 T HA 0.276 4.645 4.350 0.032 0.000 0.218 142 T C 0.181 174.359 174.700 -0.870 0.000 0.972 142 T CA -0.094 61.686 62.100 -0.532 0.000 1.264 142 T CB 0.125 68.832 68.868 -0.267 0.000 1.284 142 T HN -0.117 nan 8.240 nan 0.000 0.361 143 F N -1.110 118.864 119.950 0.040 0.000 2.711 143 F HA 0.601 5.146 4.527 0.031 0.000 0.313 143 F C 0.636 176.509 175.800 0.122 0.000 1.141 143 F CA -1.565 56.475 58.000 0.065 0.000 0.941 143 F CB 1.204 40.181 39.000 -0.037 0.000 1.349 143 F HN 0.045 nan 8.300 nan 0.000 0.464 144 I N 0.740 121.527 120.570 0.361 0.000 2.286 144 I HA 0.029 4.218 4.170 0.032 0.000 0.248 144 I C -0.058 176.109 176.117 0.083 0.000 1.115 144 I CA 1.492 62.881 61.300 0.149 0.000 1.392 144 I CB 0.071 38.110 38.000 0.065 0.000 1.065 144 I HN 0.122 nan 8.210 nan 0.000 0.418 145 V N 1.179 121.142 119.914 0.081 0.000 2.524 145 V HA 0.704 4.844 4.120 0.032 0.000 0.297 145 V C 0.332 176.459 176.094 0.055 0.000 1.035 145 V CA -0.384 61.939 62.300 0.038 0.000 0.867 145 V CB 0.435 32.248 31.823 -0.016 0.000 1.004 145 V HN 0.615 nan 8.190 nan 0.000 0.426 146 G N 4.662 113.500 108.800 0.063 0.000 2.569 146 G HA2 -0.203 3.777 3.960 0.032 0.000 0.259 146 G HA3 -0.203 3.777 3.960 0.032 0.000 0.259 146 G C 0.226 175.212 174.900 0.143 0.000 1.263 146 G CA 0.563 45.705 45.100 0.071 0.000 0.928 146 G HN 1.084 nan 8.290 nan 0.000 0.572 147 D N -0.100 120.386 120.400 0.143 0.000 2.500 147 D HA 0.136 4.795 4.640 0.032 0.000 0.217 147 D C 0.877 177.338 176.300 0.268 0.000 1.159 147 D CA 0.942 55.090 54.000 0.247 0.000 0.828 147 D CB 0.040 40.923 40.800 0.138 0.000 1.039 147 D HN 0.985 nan 8.370 nan 0.000 0.512 148 Q N 0.075 119.872 119.800 -0.006 0.000 2.387 148 Q HA 0.504 4.864 4.340 0.032 0.000 0.273 148 Q C -0.245 175.271 176.000 -0.807 0.000 1.089 148 Q CA -1.068 54.532 55.803 -0.338 0.000 0.824 148 Q CB 2.259 30.896 28.738 -0.167 0.000 1.367 148 Q HN 0.041 nan 8.270 nan 0.000 0.443 149 I N 1.997 121.804 120.570 -1.272 0.000 2.892 149 I HA 0.050 4.239 4.170 0.032 0.000 0.287 149 I C -0.279 175.549 176.117 -0.482 0.000 1.205 149 I CA 0.618 61.245 61.300 -1.121 0.000 1.409 149 I CB 0.694 38.145 38.000 -0.915 0.000 1.367 149 I HN 0.975 nan 8.210 nan 0.000 0.597 150 S N 4.621 120.084 115.700 -0.396 0.000 2.697 150 S HA 0.346 4.835 4.470 0.032 0.000 0.289 150 S C 0.403 174.911 174.600 -0.154 0.000 1.149 150 S CA -0.683 57.368 58.200 -0.247 0.000 0.850 150 S CB 1.069 64.060 63.200 -0.350 0.000 1.151 150 S HN 0.626 nan 8.310 nan 0.000 0.491 151 F N -0.064 119.841 119.950 -0.075 0.000 2.365 151 F HA 0.307 4.852 4.527 0.031 0.000 0.300 151 F C 2.090 177.865 175.800 -0.042 0.000 1.090 151 F CA 0.547 58.546 58.000 -0.002 0.000 1.408 151 F CB -0.888 38.013 39.000 -0.164 0.000 1.060 151 F HN 0.629 nan 8.300 nan 0.000 0.534 152 A N 0.273 122.639 122.820 -0.758 0.000 2.121 152 A HA -0.110 4.229 4.320 0.032 0.000 0.218 152 A C 1.916 179.366 177.584 -0.224 0.000 1.154 152 A CA 1.602 53.345 52.037 -0.490 0.000 0.679 152 A CB -0.755 17.910 19.000 -0.559 0.000 0.795 152 A HN 0.501 nan 8.150 nan 0.000 0.458 153 D N -1.667 118.591 120.400 -0.236 0.000 2.216 153 D HA -0.032 4.627 4.640 0.032 0.000 0.208 153 D C 1.365 177.527 176.300 -0.229 0.000 0.960 153 D CA 0.909 54.795 54.000 -0.189 0.000 0.861 153 D CB -0.105 40.498 40.800 -0.329 0.000 0.985 153 D HN 0.553 nan 8.370 nan 0.000 0.493 154 Y N 1.579 121.843 120.300 -0.059 0.000 2.242 154 Y HA -0.082 4.487 4.550 0.032 0.000 0.291 154 Y C 2.184 178.058 175.900 -0.044 0.000 1.137 154 Y CA 0.780 58.846 58.100 -0.058 0.000 1.181 154 Y CB -0.678 37.732 38.460 -0.084 0.000 0.989 154 Y HN 0.005 nan 8.280 nan 0.000 0.527 155 N N -0.105 118.651 118.700 0.094 0.000 2.171 155 N HA -0.165 4.594 4.740 0.032 0.000 0.184 155 N C 1.865 177.347 175.510 -0.048 0.000 1.021 155 N CA 0.704 53.771 53.050 0.028 0.000 0.854 155 N CB -0.142 38.366 38.487 0.036 0.000 0.994 155 N HN 0.201 nan 8.380 nan 0.000 0.426 156 L N 1.341 122.503 121.223 -0.101 0.000 2.046 156 L HA -0.072 4.287 4.340 0.032 0.000 0.208 156 L C 2.122 178.933 176.870 -0.099 0.000 1.077 156 L CA 1.185 55.894 54.840 -0.218 0.000 0.747 156 L CB -0.898 40.986 42.059 -0.291 0.000 0.896 156 L HN 0.237 nan 8.230 nan 0.000 0.432 157 L N 0.005 121.251 121.223 0.039 0.000 1.970 157 L HA -0.265 4.094 4.340 0.032 0.000 0.212 157 L C 2.220 179.120 176.870 0.050 0.000 1.071 157 L CA 2.487 57.377 54.840 0.083 0.000 0.751 157 L CB -1.119 40.960 42.059 0.034 0.000 0.889 157 L HN 0.543 nan 8.230 nan 0.000 0.432 158 D N -1.095 119.338 120.400 0.056 0.000 2.133 158 D HA -0.285 4.374 4.640 0.032 0.000 0.195 158 D C 2.194 178.502 176.300 0.013 0.000 0.997 158 D CA 1.664 55.703 54.000 0.066 0.000 0.840 158 D CB -0.216 40.632 40.800 0.080 0.000 0.947 158 D HN 0.361 nan 8.370 nan 0.000 0.452 159 L N -0.093 121.100 121.223 -0.049 0.000 2.079 159 L HA -0.085 4.274 4.340 0.032 0.000 0.210 159 L C 2.004 178.836 176.870 -0.064 0.000 1.081 159 L CA 1.473 56.256 54.840 -0.095 0.000 0.752 159 L CB -0.248 41.684 42.059 -0.212 0.000 0.896 159 L HN 0.213 nan 8.230 nan 0.000 0.433 160 L N -1.601 119.569 121.223 -0.089 0.000 2.240 160 L HA -0.121 4.239 4.340 0.032 0.000 0.211 160 L C 2.323 179.225 176.870 0.053 0.000 1.106 160 L CA 0.585 55.390 54.840 -0.059 0.000 0.793 160 L CB -0.341 41.676 42.059 -0.068 0.000 0.927 160 L HN 0.276 nan 8.230 nan 0.000 0.446 161 L N 0.124 121.387 121.223 0.067 0.000 2.044 161 L HA -0.186 4.173 4.340 0.032 0.000 0.205 161 L C 2.519 179.446 176.870 0.096 0.000 1.075 161 L CA 1.330 56.229 54.840 0.098 0.000 0.747 161 L CB -0.436 41.702 42.059 0.130 0.000 0.903 161 L HN 0.287 nan 8.230 nan 0.000 0.435 162 I N -2.980 117.625 120.570 0.059 0.000 2.394 162 I HA -0.261 3.928 4.170 0.032 0.000 0.251 162 I C 2.148 178.267 176.117 0.005 0.000 1.136 162 I CA 1.615 62.912 61.300 -0.004 0.000 1.425 162 I CB -0.669 37.229 38.000 -0.170 0.000 1.079 162 I HN 0.234 nan 8.210 nan 0.000 0.425 163 H N 1.248 120.293 119.070 -0.041 0.000 2.495 163 H HA 0.026 4.602 4.556 0.033 0.000 0.287 163 H C 2.062 177.443 175.328 0.088 0.000 1.033 163 H CA 1.370 57.450 56.048 0.054 0.000 1.307 163 H CB 0.067 29.848 29.762 0.033 0.000 1.401 163 H HN 0.487 nan 8.280 nan 0.000 0.555 164 E N -0.247 120.057 120.200 0.173 0.000 2.152 164 E HA -0.100 4.269 4.350 0.032 0.000 0.192 164 E C 1.973 178.637 176.600 0.107 0.000 0.983 164 E CA 1.002 57.479 56.400 0.129 0.000 0.818 164 E CB 0.227 29.991 29.700 0.107 0.000 0.758 164 E HN 0.247 nan 8.360 nan 0.000 0.467 165 V N 1.291 121.263 119.914 0.096 0.000 2.453 165 V HA -0.208 3.932 4.120 0.032 0.000 0.247 165 V C 2.213 178.360 176.094 0.088 0.000 1.048 165 V CA 0.935 63.282 62.300 0.078 0.000 1.049 165 V CB -0.344 31.516 31.823 0.061 0.000 0.672 165 V HN 0.202 nan 8.190 nan 0.000 0.457 166 L N 0.811 122.099 121.223 0.107 0.000 1.955 166 L HA 0.037 4.396 4.340 0.032 0.000 0.213 166 L C 1.231 178.171 176.870 0.116 0.000 1.072 166 L CA 2.328 57.240 54.840 0.120 0.000 0.755 166 L CB -0.522 41.605 42.059 0.114 0.000 0.888 166 L HN 0.281 nan 8.230 nan 0.000 0.432 167 A N -0.532 122.367 122.820 0.131 0.000 2.409 167 A HA 0.641 4.980 4.320 0.032 0.000 0.300 167 A C -2.559 175.091 177.584 0.111 0.000 1.273 167 A CA -1.266 50.841 52.037 0.117 0.000 0.774 167 A CB 0.275 19.357 19.000 0.136 0.000 1.144 167 A HN 0.161 nan 8.150 nan 0.000 0.472 168 P HA 0.385 nan 4.420 nan 0.000 0.276 168 P C 0.978 178.323 177.300 0.075 0.000 1.264 168 P CA 1.362 64.509 63.100 0.079 0.000 0.769 168 P CB 0.925 32.662 31.700 0.063 0.000 0.840 169 G N 2.808 111.658 108.800 0.082 0.000 2.168 169 G HA2 -0.265 3.715 3.960 0.032 0.000 0.197 169 G HA3 -0.265 3.715 3.960 0.032 0.000 0.197 169 G C 1.113 176.071 174.900 0.097 0.000 0.997 169 G CA 0.324 45.470 45.100 0.077 0.000 0.658 169 G HN 0.502 nan 8.290 nan 0.000 0.513 170 S N -0.625 115.149 115.700 0.123 0.000 2.442 170 S HA 0.109 4.598 4.470 0.032 0.000 0.236 170 S C 1.898 176.621 174.600 0.204 0.000 1.007 170 S CA 1.461 59.757 58.200 0.160 0.000 0.965 170 S CB -0.040 63.271 63.200 0.186 0.000 0.773 170 S HN 0.420 nan 8.310 nan 0.000 0.504 171 L N 1.339 122.668 121.223 0.177 0.000 2.607 171 L HA 0.258 4.617 4.340 0.032 0.000 0.228 171 L C 1.354 178.346 176.870 0.202 0.000 1.123 171 L CA 0.444 55.416 54.840 0.219 0.000 0.890 171 L CB -0.034 42.109 42.059 0.140 0.000 1.103 171 L HN 0.081 nan 8.230 nan 0.000 0.468 172 D N 0.337 120.809 120.400 0.121 0.000 2.144 172 D HA -0.102 4.557 4.640 0.032 0.000 0.200 172 D C 2.168 178.454 176.300 -0.022 0.000 0.978 172 D CA 1.312 55.343 54.000 0.051 0.000 0.833 172 D CB 0.063 40.881 40.800 0.029 0.000 0.961 172 D HN 0.285 nan 8.370 nan 0.000 0.470 173 A N -0.250 122.508 122.820 -0.103 0.000 2.259 173 A HA -0.066 4.273 4.320 0.032 0.000 0.212 173 A C 0.117 177.259 177.584 -0.736 0.000 1.178 173 A CA 0.531 52.325 52.037 -0.406 0.000 0.734 173 A CB -0.597 18.089 19.000 -0.523 0.000 0.774 173 A HN 0.133 nan 8.150 nan 0.000 0.481 174 F N -1.033 118.918 119.950 0.001 0.000 2.809 174 F HA 0.312 4.859 4.527 0.032 0.000 0.369 174 F C -1.982 173.816 175.800 -0.002 0.000 1.225 174 F CA -1.939 56.058 58.000 -0.005 0.000 1.201 174 F CB 1.629 40.623 39.000 -0.009 0.000 1.527 174 F HN -0.036 nan 8.300 nan 0.000 0.565 175 P HA -0.092 nan 4.420 nan 0.000 0.229 175 P C 1.565 178.912 177.300 0.077 0.000 1.160 175 P CA 0.691 63.833 63.100 0.070 0.000 0.777 175 P CB 0.942 32.659 31.700 0.029 0.000 0.814 176 L N 0.028 121.306 121.223 0.091 0.000 2.022 176 L HA 0.033 4.392 4.340 0.032 0.000 0.204 176 L C 2.571 179.481 176.870 0.067 0.000 1.076 176 L CA 1.437 56.318 54.840 0.068 0.000 0.749 176 L CB -1.740 40.352 42.059 0.056 0.000 0.903 176 L HN -0.178 nan 8.230 nan 0.000 0.439 177 L N -0.719 120.527 121.223 0.039 0.000 2.211 177 L HA -0.318 4.041 4.340 0.032 0.000 0.216 177 L C 2.379 179.294 176.870 0.076 0.000 1.092 177 L CA 1.279 56.096 54.840 -0.039 0.000 0.767 177 L CB -0.608 41.392 42.059 -0.098 0.000 0.894 177 L HN 0.315 nan 8.230 nan 0.000 0.437 178 S N -0.273 115.489 115.700 0.104 0.000 2.338 178 S HA -0.128 4.361 4.470 0.032 0.000 0.218 178 S C 2.171 176.831 174.600 0.101 0.000 1.032 178 S CA 1.166 59.428 58.200 0.103 0.000 0.999 178 S CB -0.341 62.914 63.200 0.091 0.000 0.905 178 S HN 0.527 nan 8.310 nan 0.000 0.439 179 A N 0.576 123.449 122.820 0.088 0.000 1.969 179 A HA -0.038 4.301 4.320 0.032 0.000 0.218 179 A C 1.838 179.457 177.584 0.059 0.000 1.169 179 A CA 1.287 53.358 52.037 0.057 0.000 0.635 179 A CB -1.026 17.994 19.000 0.033 0.000 0.810 179 A HN 0.543 nan 8.150 nan 0.000 0.445 180 Y N 1.102 121.373 120.300 -0.048 0.000 2.029 180 Y HA -0.365 4.204 4.550 0.031 0.000 0.269 180 Y C 2.278 178.145 175.900 -0.056 0.000 1.201 180 Y CA 2.623 60.681 58.100 -0.069 0.000 1.115 180 Y CB -0.557 37.866 38.460 -0.061 0.000 0.945 180 Y HN 0.096 nan 8.280 nan 0.000 0.497 181 V N 0.059 120.055 119.914 0.138 0.000 2.392 181 V HA -0.317 3.822 4.120 0.032 0.000 0.249 181 V C 2.543 178.626 176.094 -0.019 0.000 1.059 181 V CA 1.975 64.304 62.300 0.048 0.000 1.051 181 V CB -1.625 30.257 31.823 0.098 0.000 0.658 181 V HN 0.682 nan 8.190 nan 0.000 0.455 182 G N -0.983 107.812 108.800 -0.009 0.000 2.396 182 G HA2 -0.179 3.800 3.960 0.032 0.000 0.214 182 G HA3 -0.179 3.800 3.960 0.032 0.000 0.214 182 G C 1.717 176.587 174.900 -0.050 0.000 1.166 182 G CA 0.514 45.603 45.100 -0.018 0.000 0.793 182 G HN 0.366 nan 8.290 nan 0.000 0.533 183 R N -0.745 119.704 120.500 -0.086 0.000 2.094 183 R HA -0.085 4.274 4.340 0.032 0.000 0.239 183 R C 2.444 178.664 176.300 -0.134 0.000 1.137 183 R CA 1.307 57.331 56.100 -0.127 0.000 0.943 183 R CB -0.336 29.845 30.300 -0.198 0.000 0.850 183 R HN 0.273 nan 8.270 nan 0.000 0.433 184 L N -0.115 120.995 121.223 -0.188 0.000 2.141 184 L HA -0.061 4.298 4.340 0.032 0.000 0.209 184 L C 2.133 178.965 176.870 -0.063 0.000 1.094 184 L CA 1.598 56.342 54.840 -0.160 0.000 0.763 184 L CB -0.499 41.391 42.059 -0.282 0.000 0.908 184 L HN 0.055 nan 8.230 nan 0.000 0.437 185 S N -0.748 114.923 115.700 -0.049 0.000 2.527 185 S HA 0.092 4.581 4.470 0.032 0.000 0.222 185 S C 1.988 176.586 174.600 -0.004 0.000 0.985 185 S CA 0.634 58.826 58.200 -0.013 0.000 0.921 185 S CB -0.039 63.158 63.200 -0.006 0.000 0.772 185 S HN 0.425 nan 8.310 nan 0.000 0.529 186 A N 1.577 124.389 122.820 -0.014 0.000 2.123 186 A HA 0.121 4.461 4.320 0.032 0.000 0.214 186 A C 0.984 178.571 177.584 0.005 0.000 1.152 186 A CA 0.003 52.036 52.037 -0.006 0.000 0.728 186 A CB -0.136 18.854 19.000 -0.017 0.000 0.814 186 A HN 0.363 nan 8.150 nan 0.000 0.464 187 R N 0.622 121.127 120.500 0.009 0.000 2.483 187 R HA 0.093 4.452 4.340 0.032 0.000 0.329 187 R C -1.860 174.463 176.300 0.038 0.000 0.961 187 R CA -1.034 55.084 56.100 0.029 0.000 1.041 187 R CB -0.050 30.278 30.300 0.046 0.000 0.930 187 R HN 0.188 nan 8.270 nan 0.000 0.413 188 P HA -0.253 nan 4.420 nan 0.000 0.218 188 P C 0.447 177.777 177.300 0.050 0.000 1.152 188 P CA 1.541 64.663 63.100 0.037 0.000 0.857 188 P CB 0.248 31.968 31.700 0.033 0.000 0.787 189 K N -1.223 119.210 120.400 0.055 0.000 2.076 189 K HA -0.011 4.328 4.320 0.032 0.000 0.204 189 K C 2.139 178.792 176.600 0.089 0.000 1.051 189 K CA 0.763 57.089 56.287 0.066 0.000 0.949 189 K CB -0.643 31.888 32.500 0.053 0.000 0.726 189 K HN 0.126 nan 8.250 nan 0.000 0.443 190 L N 1.430 122.701 121.223 0.080 0.000 2.005 190 L HA -0.209 4.150 4.340 0.032 0.000 0.207 190 L C 2.539 179.476 176.870 0.112 0.000 1.072 190 L CA 1.412 56.312 54.840 0.100 0.000 0.744 190 L CB -0.228 41.880 42.059 0.082 0.000 0.895 190 L HN 0.148 nan 8.230 nan 0.000 0.433 191 K N -0.260 120.179 120.400 0.066 0.000 2.077 191 K HA -0.283 4.056 4.320 0.032 0.000 0.213 191 K C 1.912 178.540 176.600 0.047 0.000 1.051 191 K CA 1.942 58.254 56.287 0.041 0.000 0.929 191 K CB -0.180 32.339 32.500 0.031 0.000 0.715 191 K HN 0.419 nan 8.250 nan 0.000 0.451 192 A N 0.207 123.071 122.820 0.073 0.000 1.930 192 A HA -0.128 4.211 4.320 0.032 0.000 0.217 192 A C 1.989 179.630 177.584 0.094 0.000 1.175 192 A CA 1.301 53.382 52.037 0.072 0.000 0.627 192 A CB -0.692 18.353 19.000 0.076 0.000 0.815 192 A HN 0.557 nan 8.150 nan 0.000 0.443 193 F N 0.599 120.541 119.950 -0.013 0.000 2.146 193 F HA 0.001 4.546 4.527 0.030 0.000 0.298 193 F C 1.518 177.266 175.800 -0.087 0.000 1.096 193 F CA 1.281 59.276 58.000 -0.009 0.000 1.275 193 F CB -0.163 38.854 39.000 0.028 0.000 1.008 193 F HN 0.084 nan 8.300 nan 0.000 0.480 194 L N 0.207 121.314 121.223 -0.194 0.000 2.633 194 L HA -0.021 4.339 4.340 0.032 0.000 0.235 194 L C 1.827 178.619 176.870 -0.130 0.000 1.163 194 L CA 0.707 55.275 54.840 -0.452 0.000 0.859 194 L CB -0.869 41.011 42.059 -0.298 0.000 0.973 194 L HN 0.379 nan 8.230 nan 0.000 0.451 195 A N -1.322 121.456 122.820 -0.071 0.000 2.456 195 A HA 0.165 4.504 4.320 0.032 0.000 0.237 195 A C 1.102 178.679 177.584 -0.011 0.000 1.217 195 A CA 0.008 52.042 52.037 -0.005 0.000 0.962 195 A CB 0.249 19.253 19.000 0.007 0.000 1.079 195 A HN 0.307 nan 8.150 nan 0.000 0.536 196 S N 0.327 115.994 115.700 -0.054 0.000 2.585 196 S HA 0.346 4.835 4.470 0.032 0.000 0.273 196 S C -1.772 172.805 174.600 -0.039 0.000 1.339 196 S CA -0.681 57.490 58.200 -0.048 0.000 1.028 196 S CB 0.833 63.993 63.200 -0.065 0.000 0.906 196 S HN 0.048 nan 8.310 nan 0.000 0.528 197 P HA -0.126 nan 4.420 nan 0.000 0.216 197 P C 1.374 178.655 177.300 -0.032 0.000 1.153 197 P CA 1.393 64.479 63.100 -0.022 0.000 0.848 197 P CB -0.160 31.531 31.700 -0.016 0.000 0.787 198 E N -1.633 118.550 120.200 -0.029 0.000 2.501 198 E HA -0.233 4.136 4.350 0.032 0.000 0.203 198 E C 1.458 178.055 176.600 -0.005 0.000 1.072 198 E CA 0.777 57.176 56.400 -0.002 0.000 0.885 198 E CB -0.696 29.020 29.700 0.027 0.000 0.813 198 E HN 0.330 nan 8.360 nan 0.000 0.556 199 Y N 0.035 120.184 120.300 -0.251 0.000 2.539 199 Y HA 0.126 4.697 4.550 0.036 0.000 0.284 199 Y C 1.925 177.740 175.900 -0.142 0.000 1.134 199 Y CA 0.470 58.390 58.100 -0.300 0.000 1.251 199 Y CB 0.285 38.311 38.460 -0.723 0.000 1.260 199 Y HN -0.054 nan 8.280 nan 0.000 0.528 200 V N 1.160 121.001 119.914 -0.123 0.000 2.591 200 V HA -0.173 3.966 4.120 0.032 0.000 0.249 200 V C 1.331 177.343 176.094 -0.136 0.000 1.053 200 V CA 1.779 63.998 62.300 -0.135 0.000 1.068 200 V CB -0.533 31.291 31.823 0.001 0.000 0.689 200 V HN 0.415 nan 8.190 nan 0.000 0.462 201 N N 0.080 118.722 118.700 -0.096 0.000 2.398 201 N HA 0.097 4.856 4.740 0.032 0.000 0.188 201 N C 0.212 175.678 175.510 -0.073 0.000 1.122 201 N CA 0.173 53.182 53.050 -0.067 0.000 0.866 201 N CB 0.218 38.683 38.487 -0.037 0.000 0.970 201 N HN 0.306 nan 8.380 nan 0.000 0.462 202 L N 2.032 123.187 121.223 -0.114 0.000 2.276 202 L HA 0.403 4.762 4.340 0.032 0.000 0.286 202 L C -2.238 174.572 176.870 -0.101 0.000 1.061 202 L CA -1.904 52.888 54.840 -0.082 0.000 0.807 202 L CB 0.903 42.928 42.059 -0.058 0.000 1.177 202 L HN -0.136 nan 8.230 nan 0.000 0.429 203 P HA 0.176 nan 4.420 nan 0.000 0.269 203 P C 0.776 178.052 177.300 -0.039 0.000 1.209 203 P CA 0.003 63.070 63.100 -0.056 0.000 0.776 203 P CB 0.734 32.409 31.700 -0.042 0.000 0.876 204 I N 1.150 121.695 120.570 -0.042 0.000 2.193 204 I HA -0.162 4.027 4.170 0.032 0.000 0.240 204 I C 1.475 177.621 176.117 0.050 0.000 1.084 204 I CA 1.518 62.819 61.300 0.003 0.000 1.365 204 I CB -0.243 37.761 38.000 0.007 0.000 1.064 204 I HN 0.355 nan 8.210 nan 0.000 0.410 205 N N -0.529 118.168 118.700 -0.004 0.000 2.317 205 N HA 0.119 4.878 4.740 0.032 0.000 0.199 205 N C 1.331 176.858 175.510 0.027 0.000 1.145 205 N CA 1.036 54.085 53.050 -0.002 0.000 0.882 205 N CB 1.405 39.749 38.487 -0.239 0.000 1.113 205 N HN 0.406 nan 8.380 nan 0.000 0.486 206 G N 1.999 110.779 108.800 -0.034 0.000 2.176 206 G HA2 -0.280 3.699 3.960 0.032 0.000 0.253 206 G HA3 -0.280 3.699 3.960 0.032 0.000 0.253 206 G C 0.291 175.163 174.900 -0.047 0.000 0.979 206 G CA 0.544 45.620 45.100 -0.039 0.000 0.641 206 G HN 0.515 nan 8.290 nan 0.000 0.530 207 N N 0.227 118.884 118.700 -0.073 0.000 2.338 207 N HA 0.430 5.189 4.740 0.032 0.000 0.251 207 N C 1.414 176.833 175.510 -0.153 0.000 1.199 207 N CA 0.403 53.399 53.050 -0.090 0.000 0.879 207 N CB -0.002 38.448 38.487 -0.062 0.000 1.159 207 N HN 1.523 nan 8.380 nan 0.000 0.514 208 G N 0.359 109.071 108.800 -0.147 0.000 2.166 208 G HA2 -0.335 3.644 3.960 0.032 0.000 0.260 208 G HA3 -0.335 3.644 3.960 0.032 0.000 0.260 208 G C -0.385 174.371 174.900 -0.240 0.000 0.986 208 G CA 0.594 45.600 45.100 -0.155 0.000 0.683 208 G HN 0.522 nan 8.290 nan 0.000 0.527 209 K N 0.580 120.768 120.400 -0.353 0.000 2.292 209 K HA 0.615 4.954 4.320 0.032 0.000 0.257 209 K C 0.269 176.579 176.600 -0.484 0.000 0.940 209 K CA -0.721 55.211 56.287 -0.591 0.000 0.811 209 K CB 1.504 33.437 32.500 -0.945 0.000 1.120 209 K HN 0.466 nan 8.250 nan 0.000 0.428 210 Q N 0.000 119.576 119.800 -0.373 0.000 2.315 210 Q HA 0.000 4.359 4.340 0.032 0.000 0.214 210 Q CA 0.000 55.704 55.803 -0.164 0.000 1.022 210 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 210 Q HN 0.000 nan 8.270 nan 0.000 0.481