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 1dao_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 3.360 123.866 120.500 0.011 0.000 2.196 2 R HA 0.608 4.948 4.340 -0.000 0.000 0.340 2 R C -1.062 175.229 176.300 -0.016 0.000 1.043 2 R CA -0.629 55.466 56.100 -0.009 0.000 0.883 2 R CB 1.049 31.337 30.300 -0.020 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.866 123.759 119.914 -0.036 0.000 2.547 3 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 3 V C -0.086 175.922 176.094 -0.143 0.000 1.040 3 V CA -0.792 61.471 62.300 -0.061 0.000 0.913 3 V CB 2.165 33.943 31.823 -0.076 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.663 124.478 119.914 -0.166 0.000 2.525 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 4 V C -0.474 175.500 176.094 -0.200 0.000 1.034 4 V CA -0.549 61.588 62.300 -0.272 0.000 0.863 4 V CB 2.157 33.773 31.823 -0.346 0.000 0.999 4 V HN 0.610 nan 8.190 nan 0.000 0.423 5 V N 6.390 126.180 119.914 -0.208 0.000 2.394 5 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 5 V C -0.037 176.017 176.094 -0.067 0.000 1.031 5 V CA -0.382 61.848 62.300 -0.117 0.000 0.881 5 V CB 1.650 33.404 31.823 -0.116 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.231 124.810 120.570 0.015 0.000 2.377 6 I HA 0.765 4.935 4.170 -0.000 0.000 0.293 6 I C 0.682 176.852 176.117 0.088 0.000 0.987 6 I CA -0.202 61.147 61.300 0.083 0.000 1.185 6 I CB 1.445 39.539 38.000 0.156 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.295 113.131 108.800 0.059 0.000 2.712 7 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 7 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 7 G C -0.453 174.468 174.900 0.035 0.000 1.181 7 G CA -0.263 44.865 45.100 0.047 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.072 123.900 122.820 0.014 0.000 2.643 8 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 8 A C 1.227 178.891 177.584 0.133 0.000 1.065 8 A CA 1.139 53.239 52.037 0.104 0.000 0.986 8 A CB -0.101 18.986 19.000 0.146 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.213 107.657 108.800 0.117 0.000 2.508 9 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 9 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 9 G C 1.164 176.116 174.900 0.087 0.000 1.389 9 G CA 0.398 45.569 45.100 0.118 0.000 1.050 9 G HN 0.567 nan 8.290 nan 0.000 0.522 10 V N -0.042 119.909 119.914 0.062 0.000 2.407 10 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 10 V C 2.585 178.715 176.094 0.060 0.000 1.055 10 V CA 1.476 63.795 62.300 0.032 0.000 1.049 10 V CB -0.574 31.258 31.823 0.015 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.049 121.649 120.570 0.050 0.000 2.142 11 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 11 I C 2.782 178.934 176.117 0.058 0.000 1.078 11 I CA 1.874 63.195 61.300 0.036 0.000 1.343 11 I CB -2.150 35.858 38.000 0.014 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.693 110.538 108.800 0.075 0.000 2.491 12 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 12 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 12 G C 1.807 176.730 174.900 0.040 0.000 1.180 12 G CA 0.675 45.809 45.100 0.056 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.350 122.613 121.223 0.066 0.000 1.989 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 13 L C 3.399 180.315 176.870 0.077 0.000 1.071 13 L CA 1.874 56.755 54.840 0.068 0.000 0.749 13 L CB -1.027 41.077 42.059 0.075 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.941 114.834 115.700 0.124 0.000 2.365 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 1.937 176.582 174.600 0.076 0.000 1.039 14 S CA 1.916 60.267 58.200 0.252 0.000 1.033 14 S CB -1.091 62.389 63.200 0.466 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.988 117.541 114.554 -0.002 0.000 2.652 15 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 15 T C 2.281 176.926 174.700 -0.091 0.000 1.039 15 T CA 1.566 63.609 62.100 -0.095 0.000 1.153 15 T CB -0.990 67.833 68.868 -0.074 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.455 124.240 122.820 -0.059 0.000 1.892 16 A HA -0.084 4.235 4.320 -0.000 0.000 0.218 16 A C 2.269 179.835 177.584 -0.030 0.000 1.188 16 A CA 1.625 53.616 52.037 -0.077 0.000 0.631 16 A CB -0.987 17.963 19.000 -0.082 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.447 17 L N -0.234 121.001 121.223 0.021 0.000 1.990 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 17 L C 2.605 179.543 176.870 0.113 0.000 1.072 17 L CA 2.310 57.197 54.840 0.078 0.000 0.755 17 L CB -1.269 40.897 42.059 0.179 0.000 0.889 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 C N -0.440 118.890 119.300 0.051 0.000 2.401 18 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 18 C C 2.772 177.737 174.990 -0.041 0.000 1.233 18 C CA 0.933 59.917 59.018 -0.057 0.000 1.753 18 C CB -0.943 26.586 27.740 -0.351 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N 0.001 120.531 120.570 -0.067 0.000 2.142 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 19 I C 2.560 178.706 176.117 0.050 0.000 1.078 19 I CA 1.924 63.182 61.300 -0.069 0.000 1.343 19 I CB -1.906 35.909 38.000 -0.308 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.433 120.468 119.070 -0.058 0.000 2.319 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 20 H C 2.073 177.442 175.328 0.068 0.000 1.092 20 H CA 2.088 58.132 56.048 -0.007 0.000 1.302 20 H CB 0.032 29.760 29.762 -0.057 0.000 1.373 20 H HN 0.394 nan 8.280 nan 0.000 0.497 21 E N 0.201 120.573 120.200 0.286 0.000 2.118 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 21 E C 2.471 179.125 176.600 0.090 0.000 0.992 21 E CA 0.943 57.487 56.400 0.240 0.000 0.804 21 E CB 0.019 29.856 29.700 0.228 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.433 119.053 120.500 -0.024 0.000 2.223 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.198 22 R C 0.656 176.701 176.300 -0.425 0.000 0.984 22 R CA 0.623 56.578 56.100 -0.242 0.000 1.018 22 R CB 0.356 30.418 30.300 -0.397 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.017 118.309 120.300 0.045 0.000 2.563 23 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 23 Y C 1.424 177.354 175.900 0.051 0.000 1.126 23 Y CA -0.539 57.606 58.100 0.075 0.000 1.231 23 Y CB -0.123 38.440 38.460 0.173 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.728 118.282 119.070 -0.100 0.000 2.265 24 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 24 H C 1.248 176.530 175.328 -0.076 0.000 1.089 24 H CA 1.621 57.519 56.048 -0.250 0.000 1.244 24 H CB 0.174 29.593 29.762 -0.572 0.000 1.355 24 H HN 0.130 nan 8.280 nan 0.000 0.485 25 S N -0.099 115.534 115.700 -0.111 0.000 2.526 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 25 S C 0.884 175.469 174.600 -0.026 0.000 1.076 25 S CA -0.158 57.942 58.200 -0.166 0.000 1.105 25 S CB 0.310 63.376 63.200 -0.224 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.745 120.697 119.914 0.064 0.000 3.085 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.245 26 V C 0.017 176.177 176.094 0.109 0.000 1.114 26 V CA 0.647 63.007 62.300 0.101 0.000 1.108 26 V CB 0.292 32.222 31.823 0.180 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.160 121.463 121.223 0.133 0.000 2.346 27 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 27 L C 0.806 177.724 176.870 0.080 0.000 1.007 27 L CA -0.665 54.235 54.840 0.099 0.000 0.818 27 L CB 1.844 43.973 42.059 0.117 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 Q N 2.173 122.004 119.800 0.051 0.000 1.896 28 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 28 Q C -0.674 175.385 176.000 0.098 0.000 0.978 28 Q CA 1.298 57.125 55.803 0.041 0.000 0.850 28 Q CB -1.272 27.479 28.738 0.021 0.000 0.908 28 Q HN 0.544 nan 8.270 nan 0.000 0.431 29 P HA -0.148 nan 4.420 nan 0.000 0.213 29 P C 0.107 177.489 177.300 0.137 0.000 1.176 29 P CA 0.479 63.642 63.100 0.104 0.000 0.919 29 P CB -0.099 31.639 31.700 0.064 0.000 0.791 30 L N 0.418 121.706 121.223 0.108 0.000 3.386 30 L HA -0.182 4.157 4.340 -0.000 0.000 0.594 30 L C -0.366 176.509 176.870 0.009 0.000 1.013 30 L CA 0.418 55.304 54.840 0.077 0.000 1.191 30 L CB -1.567 40.559 42.059 0.113 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.281 124.689 120.400 0.014 0.000 2.373 31 D HA 0.424 5.064 4.640 -0.000 0.000 0.227 31 D C -0.568 175.715 176.300 -0.029 0.000 1.091 31 D CA -0.290 53.708 54.000 -0.002 0.000 0.840 31 D CB 1.157 41.965 40.800 0.012 0.000 1.060 31 D HN 0.243 nan 8.370 nan 0.000 0.502 32 V N 4.266 124.158 119.914 -0.036 0.000 2.483 32 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 32 V C 0.164 176.207 176.094 -0.085 0.000 1.035 32 V CA -0.573 61.682 62.300 -0.075 0.000 0.896 32 V CB 1.814 33.593 31.823 -0.074 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.733 123.044 120.400 -0.149 0.000 2.508 33 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 33 K C -1.837 174.611 176.600 -0.253 0.000 0.949 33 K CA -0.781 55.434 56.287 -0.119 0.000 0.834 33 K CB 2.885 35.312 32.500 -0.122 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.549 122.360 119.914 -0.173 0.000 2.483 34 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 34 V C -1.423 174.830 176.094 0.266 0.000 1.027 34 V CA -0.860 61.351 62.300 -0.148 0.000 0.855 34 V CB 1.013 32.599 31.823 -0.395 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.548 122.907 120.300 0.099 0.000 2.387 35 Y HA 0.873 5.423 4.550 -0.000 0.000 0.336 35 Y C 0.365 176.266 175.900 0.001 0.000 1.067 35 Y CA -1.512 56.668 58.100 0.132 0.000 1.114 35 Y CB 2.068 40.554 38.460 0.044 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.770 124.622 122.820 0.053 0.000 2.565 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 36 A C -0.091 177.265 177.584 -0.380 0.000 1.062 36 A CA -0.618 51.234 52.037 -0.308 0.000 0.723 36 A CB 0.781 19.389 19.000 -0.653 0.000 1.282 36 A HN 0.658 nan 8.150 nan 0.000 0.400 37 D N 0.910 121.146 120.400 -0.273 0.000 2.323 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 37 D C 0.445 176.591 176.300 -0.257 0.000 0.973 37 D CA 0.813 54.682 54.000 -0.218 0.000 0.874 37 D CB 0.202 40.875 40.800 -0.212 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.857 119.434 120.500 -0.349 0.000 2.673 38 R HA 0.565 4.905 4.340 -0.000 0.000 0.281 38 R C -1.300 174.842 176.300 -0.264 0.000 0.991 38 R CA -0.709 55.273 56.100 -0.197 0.000 0.896 38 R CB 1.623 31.878 30.300 -0.075 0.000 1.201 38 R HN -0.108 nan 8.270 nan 0.000 0.457 39 F N -0.581 119.464 119.950 0.158 0.000 2.620 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 39 F C 0.887 176.829 175.800 0.237 0.000 1.069 39 F CA -0.750 57.357 58.000 0.178 0.000 0.953 39 F CB 2.147 41.232 39.000 0.141 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.115 117.884 114.554 0.360 0.000 2.906 40 T HA 0.111 4.461 4.350 -0.000 0.000 0.320 40 T C -1.605 173.210 174.700 0.191 0.000 1.088 40 T CA -0.987 61.234 62.100 0.202 0.000 1.120 40 T CB 0.565 69.496 68.868 0.105 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.550 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 0.294 177.410 177.300 -0.308 0.000 1.403 41 P CA 0.226 63.200 63.100 -0.210 0.000 0.826 41 P CB -0.340 31.113 31.700 -0.412 0.000 1.414 42 F N 0.142 120.143 119.950 0.084 0.000 2.776 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 42 F C 1.829 177.687 175.800 0.097 0.000 1.116 42 F CA 0.071 58.119 58.000 0.081 0.000 1.375 42 F CB -1.055 37.987 39.000 0.071 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.002 111.692 114.554 0.234 0.000 2.766 43 T HA 0.067 4.417 4.350 -0.000 0.000 0.295 43 T C 1.482 176.295 174.700 0.187 0.000 1.024 43 T CA -0.072 62.163 62.100 0.224 0.000 1.018 43 T CB 1.063 70.035 68.868 0.174 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.178 115.868 114.554 0.227 0.000 2.746 44 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 44 T C 2.209 176.932 174.700 0.039 0.000 1.039 44 T CA 1.850 64.021 62.100 0.118 0.000 1.142 44 T CB -0.975 67.930 68.868 0.061 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.391 116.980 114.554 0.059 0.000 2.649 45 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 45 T C 1.639 176.335 174.700 -0.007 0.000 1.036 45 T CA 1.529 63.643 62.100 0.023 0.000 1.157 45 T CB -0.623 68.276 68.868 0.051 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.487 120.886 120.400 -0.001 0.000 2.228 46 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 46 D C 1.801 178.021 176.300 -0.132 0.000 0.988 46 D CA 0.915 54.877 54.000 -0.063 0.000 0.864 46 D CB -0.036 40.715 40.800 -0.080 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.586 120.432 119.914 -0.112 0.000 3.650 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 47 V C 1.107 177.131 176.094 -0.116 0.000 1.281 47 V CA -0.013 62.199 62.300 -0.147 0.000 1.120 47 V CB -0.174 31.591 31.823 -0.096 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.629 123.388 122.820 -0.102 0.000 2.520 48 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 48 A C 1.813 179.328 177.584 -0.114 0.000 1.065 48 A CA 0.615 52.584 52.037 -0.113 0.000 0.764 48 A CB 0.205 19.140 19.000 -0.108 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.450 124.189 122.820 -0.135 0.000 2.076 49 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 49 A C 2.019 179.523 177.584 -0.135 0.000 1.160 49 A CA 1.837 53.799 52.037 -0.125 0.000 0.653 49 A CB -1.011 17.837 19.000 -0.252 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.601 106.112 108.800 -0.145 0.000 2.137 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G C -0.139 174.689 174.900 -0.121 0.000 1.002 50 G CA 0.343 45.371 45.100 -0.119 0.000 0.702 50 G HN 1.147 nan 8.290 nan 0.000 0.515 51 L N -0.704 120.418 121.223 -0.168 0.000 2.334 51 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 51 L C -0.274 176.533 176.870 -0.105 0.000 1.013 51 L CA -2.223 52.518 54.840 -0.165 0.000 0.816 51 L CB 1.200 43.067 42.059 -0.320 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.996 127.186 121.300 -0.184 0.000 2.387 52 W HA 0.564 5.224 4.660 -0.000 0.000 0.310 52 W C -0.594 175.758 176.519 -0.279 0.000 1.181 52 W CA 0.073 57.339 57.345 -0.132 0.000 1.333 52 W CB 0.318 29.794 29.460 0.028 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.143 127.509 119.800 -0.724 0.000 2.597 53 Q HA 0.192 4.532 4.340 -0.000 0.000 0.227 53 Q C -2.671 172.791 176.000 -0.897 0.000 0.803 53 Q CA -1.301 53.965 55.803 -0.894 0.000 1.030 53 Q CB 1.505 29.911 28.738 -0.555 0.000 1.559 53 Q HN 0.143 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.732 176.463 177.300 -0.174 0.000 1.246 54 P CA -0.089 62.572 63.100 -0.731 0.000 0.795 54 P CB 0.388 31.641 31.700 -0.745 0.000 1.006 55 Y N -0.404 119.994 120.300 0.164 0.000 2.546 55 Y HA -0.051 4.499 4.550 -0.000 0.000 0.351 55 Y C 2.461 178.690 175.900 0.549 0.000 1.266 55 Y CA 0.409 58.700 58.100 0.318 0.000 1.487 55 Y CB -1.091 37.523 38.460 0.257 0.000 1.365 55 Y HN 0.430 nan 8.280 nan 0.000 0.642 56 T N -2.376 112.574 114.554 0.659 0.000 2.701 56 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 56 T C 0.672 175.598 174.700 0.376 0.000 1.040 56 T CA 0.830 63.259 62.100 0.549 0.000 1.147 56 T CB -0.878 68.238 68.868 0.413 0.000 0.865 56 T HN 0.534 nan 8.240 nan 0.000 0.426 57 S N 2.457 118.334 115.700 0.295 0.000 2.560 57 S HA 0.206 4.676 4.470 -0.000 0.000 0.284 57 S C -0.259 174.477 174.600 0.227 0.000 1.327 57 S CA -0.942 57.376 58.200 0.196 0.000 1.055 57 S CB 0.139 63.404 63.200 0.108 0.000 0.868 57 S HN 0.615 nan 8.310 nan 0.000 0.506 58 E N 2.667 122.920 120.200 0.088 0.000 2.452 58 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 58 E C -2.054 174.452 176.600 -0.157 0.000 0.987 58 E CA -1.070 55.274 56.400 -0.094 0.000 0.926 58 E CB -0.635 29.002 29.700 -0.104 0.000 0.934 58 E HN 0.452 nan 8.360 nan 0.000 0.452 59 P HA -0.061 nan 4.420 nan 0.000 0.271 59 P C 0.204 177.415 177.300 -0.150 0.000 1.218 59 P CA -0.182 62.770 63.100 -0.246 0.000 0.780 59 P CB 1.390 32.847 31.700 -0.405 0.000 0.901 60 S N 1.714 117.373 115.700 -0.067 0.000 2.345 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.219 60 S C 0.972 175.528 174.600 -0.074 0.000 1.031 60 S CA 0.558 58.732 58.200 -0.044 0.000 0.984 60 S CB -0.832 62.373 63.200 0.008 0.000 0.874 60 S HN 0.549 nan 8.310 nan 0.000 0.451 61 N N 2.716 121.364 118.700 -0.086 0.000 2.530 61 N HA 0.344 5.084 4.740 -0.000 0.000 0.277 61 N C -1.732 173.657 175.510 -0.202 0.000 1.168 61 N CA -2.280 50.691 53.050 -0.130 0.000 0.979 61 N CB 1.375 39.784 38.487 -0.131 0.000 1.141 61 N HN 0.032 nan 8.380 nan 0.000 0.459 62 P HA -0.127 nan 4.420 nan 0.000 0.220 62 P C 0.508 177.618 177.300 -0.316 0.000 1.152 62 P CA 1.262 64.222 63.100 -0.233 0.000 0.812 62 P CB 0.208 31.800 31.700 -0.179 0.000 0.792 63 Q N 0.439 119.969 119.800 -0.449 0.000 2.291 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 63 Q C 1.766 177.151 176.000 -1.026 0.000 0.970 63 Q CA 1.002 56.310 55.803 -0.825 0.000 0.876 63 Q CB -0.812 27.199 28.738 -1.211 0.000 0.935 63 Q HN 0.422 nan 8.270 nan 0.000 0.455 64 E N 1.543 121.392 120.200 -0.585 0.000 2.118 64 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 64 E C 2.017 178.566 176.600 -0.085 0.000 0.992 64 E CA 1.157 57.425 56.400 -0.220 0.000 0.804 64 E CB -0.131 29.500 29.700 -0.116 0.000 0.741 64 E HN 0.489 nan 8.360 nan 0.000 0.458 65 A N 1.675 124.416 122.820 -0.132 0.000 1.968 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 65 A C 1.838 179.509 177.584 0.145 0.000 1.169 65 A CA 1.029 53.143 52.037 0.128 0.000 0.638 65 A CB -0.245 18.821 19.000 0.110 0.000 0.812 65 A HN 0.104 nan 8.150 nan 0.000 0.446 66 N N -0.434 118.241 118.700 -0.040 0.000 2.084 66 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 66 N C 1.457 177.098 175.510 0.219 0.000 1.030 66 N CA 1.369 54.442 53.050 0.038 0.000 0.849 66 N CB -0.503 37.949 38.487 -0.059 0.000 1.012 66 N HN 0.669 nan 8.380 nan 0.000 0.423 67 W N 2.171 123.544 121.300 0.122 0.000 2.321 67 W HA -0.062 4.598 4.660 -0.000 0.000 0.306 67 W C 2.021 178.663 176.519 0.205 0.000 1.217 67 W CA 0.566 57.990 57.345 0.132 0.000 1.257 67 W CB -1.338 28.185 29.460 0.104 0.000 1.145 67 W HN 0.158 nan 8.180 nan 0.000 0.509 68 N N 0.062 119.028 118.700 0.444 0.000 2.058 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 68 N C 1.739 177.615 175.510 0.610 0.000 1.037 68 N CA 1.812 55.138 53.050 0.460 0.000 0.848 68 N CB -1.047 37.620 38.487 0.301 0.000 1.021 68 N HN 0.312 nan 8.380 nan 0.000 0.422 69 Q N 0.859 120.924 119.800 0.441 0.000 2.030 69 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 69 Q C 1.944 178.153 176.000 0.348 0.000 0.986 69 Q CA 1.699 57.712 55.803 0.349 0.000 0.843 69 Q CB 0.002 28.880 28.738 0.233 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.796 119.208 119.800 0.341 0.000 2.112 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.153 178.390 176.000 0.395 0.000 0.987 70 Q CA 1.864 57.871 55.803 0.339 0.000 0.858 70 Q CB -0.360 28.582 28.738 0.340 0.000 0.905 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 T N 1.113 115.935 114.554 0.447 0.000 2.684 71 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 71 T C 1.383 176.312 174.700 0.381 0.000 1.036 71 T CA 1.270 63.639 62.100 0.448 0.000 1.148 71 T CB -0.418 68.745 68.868 0.492 0.000 0.863 71 T HN 0.257 nan 8.240 nan 0.000 0.436 72 F N 2.639 122.689 119.950 0.166 0.000 2.216 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 72 F C 2.031 177.719 175.800 -0.186 0.000 1.085 72 F CA 1.018 58.821 58.000 -0.328 0.000 1.326 72 F CB -0.251 38.293 39.000 -0.760 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.660 118.114 118.700 0.124 0.000 2.171 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 73 N C 1.767 177.239 175.510 -0.062 0.000 1.021 73 N CA 1.433 54.495 53.050 0.020 0.000 0.854 73 N CB -1.135 37.425 38.487 0.122 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.071 122.305 120.300 -0.111 0.000 2.128 74 Y HA -0.114 4.435 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.884 175.900 -0.203 0.000 1.154 74 Y CA 1.364 59.343 58.100 -0.203 0.000 1.149 74 Y CB -0.549 37.703 38.460 -0.346 0.000 0.976 74 Y HN -0.045 nan 8.280 nan 0.000 0.505 75 L N -0.478 120.617 121.223 -0.214 0.000 1.994 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.672 179.277 176.870 -0.443 0.000 1.071 75 L CA 1.507 56.112 54.840 -0.392 0.000 0.745 75 L CB -0.921 40.922 42.059 -0.359 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.201 121.071 121.223 -0.588 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.952 179.605 176.870 -0.361 0.000 1.076 76 L CA 2.125 56.644 54.840 -0.535 0.000 0.758 76 L CB -0.355 41.374 42.059 -0.550 0.000 0.890 76 L HN 0.525 nan 8.230 nan 0.000 0.433 77 S N -1.619 113.862 115.700 -0.366 0.000 2.402 77 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 77 S C 1.590 175.918 174.600 -0.453 0.000 1.030 77 S CA 1.766 59.737 58.200 -0.382 0.000 1.003 77 S CB -0.762 62.163 63.200 -0.459 0.000 0.813 77 S HN 0.624 nan 8.310 nan 0.000 0.477 78 H N 0.462 119.296 119.070 -0.394 0.000 2.470 78 H HA 0.315 4.871 4.556 -0.000 0.000 0.289 78 H C 0.317 175.477 175.328 -0.281 0.000 1.033 78 H CA 0.530 56.361 56.048 -0.362 0.000 1.331 78 H CB -0.045 29.419 29.762 -0.497 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.463 121.926 120.570 -0.177 0.000 2.671 79 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 79 I C 1.340 177.378 176.117 -0.131 0.000 1.148 79 I CA 1.155 62.358 61.300 -0.161 0.000 1.386 79 I CB -0.021 37.866 38.000 -0.188 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.661 113.400 108.800 -0.102 0.000 3.211 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G C 0.398 175.259 174.900 -0.064 0.000 1.035 80 G CA 0.151 45.203 45.100 -0.080 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.342 117.001 115.700 -0.067 0.000 2.603 81 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 81 S C -0.514 174.061 174.600 -0.042 0.000 1.317 81 S CA -0.032 58.143 58.200 -0.043 0.000 1.012 81 S CB 1.657 64.841 63.200 -0.027 0.000 0.926 81 S HN 0.014 nan 8.310 nan 0.000 0.539 82 P HA 0.048 nan 4.420 nan 0.000 0.219 82 P C 0.664 177.949 177.300 -0.025 0.000 1.150 82 P CA 0.834 63.922 63.100 -0.020 0.000 0.814 82 P CB 0.003 31.702 31.700 -0.002 0.000 0.787 83 N N -0.445 118.244 118.700 -0.019 0.000 2.467 83 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 83 N C 1.559 176.990 175.510 -0.133 0.000 1.106 83 N CA 0.681 53.713 53.050 -0.029 0.000 0.892 83 N CB -0.274 38.242 38.487 0.048 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.413 124.141 122.820 -0.154 0.000 1.927 84 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 84 A C 2.306 179.746 177.584 -0.241 0.000 1.185 84 A CA 2.090 53.984 52.037 -0.238 0.000 0.639 84 A CB -0.581 18.308 19.000 -0.185 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.785 121.942 122.820 -0.154 0.000 2.123 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 85 A C 1.747 179.258 177.584 -0.121 0.000 1.152 85 A CA 1.060 53.017 52.037 -0.133 0.000 0.728 85 A CB -0.403 18.545 19.000 -0.086 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.098 118.538 118.700 -0.107 0.000 2.396 86 N HA -0.035 4.704 4.740 -0.000 0.000 0.180 86 N C 1.446 176.884 175.510 -0.119 0.000 1.028 86 N CA 1.076 54.101 53.050 -0.042 0.000 0.893 86 N CB -0.272 38.240 38.487 0.043 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.867 118.494 119.600 -0.397 0.000 2.558 87 M HA 0.101 4.581 4.480 -0.000 0.000 0.255 87 M C 0.854 176.964 176.300 -0.316 0.000 1.113 87 M CA 0.541 55.417 55.300 -0.707 0.000 1.097 87 M CB 0.322 32.255 32.600 -1.113 0.000 1.426 87 M HN 0.200 nan 8.290 nan 0.000 0.488 88 G N 1.460 110.119 108.800 -0.234 0.000 2.138 88 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.193 88 G C -0.206 174.558 174.900 -0.226 0.000 0.998 88 G CA -0.495 44.506 45.100 -0.165 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.329 122.383 121.223 -0.280 0.000 2.322 89 L HA 0.837 5.177 4.340 -0.000 0.000 0.279 89 L C 0.632 177.388 176.870 -0.190 0.000 1.036 89 L CA 0.159 54.837 54.840 -0.269 0.000 0.807 89 L CB 2.011 43.861 42.059 -0.348 0.000 1.226 89 L HN 0.523 nan 8.230 nan 0.000 0.433 90 T N 0.663 115.125 114.554 -0.154 0.000 2.893 90 T HA 0.397 4.747 4.350 -0.000 0.000 0.337 90 T C -2.999 171.653 174.700 -0.081 0.000 1.587 90 T CA -1.427 60.607 62.100 -0.110 0.000 1.066 90 T CB 1.873 70.695 68.868 -0.077 0.000 1.414 90 T HN 0.112 nan 8.240 nan 0.000 0.488 91 P HA 0.593 nan 4.420 nan 0.000 0.278 91 P C -0.971 176.335 177.300 0.010 0.000 1.238 91 P CA -0.481 62.601 63.100 -0.030 0.000 0.794 91 P CB 0.938 32.618 31.700 -0.032 0.000 0.955 92 V N 0.600 120.549 119.914 0.058 0.000 3.012 92 V HA 0.539 4.658 4.120 -0.000 0.000 0.307 92 V C -0.392 175.754 176.094 0.088 0.000 1.166 92 V CA -0.668 61.683 62.300 0.085 0.000 0.974 92 V CB 2.144 34.084 31.823 0.195 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.495 116.145 115.700 -0.083 0.000 2.648 93 S HA 1.021 5.491 4.470 -0.000 0.000 0.305 93 S C 0.185 174.155 174.600 -1.050 0.000 1.094 93 S CA -0.005 57.966 58.200 -0.382 0.000 0.983 93 S CB 1.977 65.046 63.200 -0.219 0.000 1.101 93 S HN 1.596 nan 8.310 nan 0.000 0.514 94 G N 0.162 107.823 108.800 -1.898 0.000 2.342 94 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 94 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 94 G C -2.418 171.407 174.900 -1.793 0.000 1.313 94 G CA -0.714 42.969 45.100 -2.361 0.000 0.830 94 G HN 0.472 nan 8.290 nan 0.000 0.506 95 Y N 0.068 119.974 120.300 -0.657 0.000 2.496 95 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 95 Y C 0.527 176.439 175.900 0.020 0.000 1.140 95 Y CA -0.980 57.008 58.100 -0.188 0.000 1.166 95 Y CB 1.977 40.274 38.460 -0.271 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.519 121.281 118.700 0.103 0.000 2.504 96 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 96 N C -1.629 173.603 175.510 -0.464 0.000 1.052 96 N CA -0.348 52.643 53.050 -0.098 0.000 0.887 96 N CB 1.651 40.156 38.487 0.029 0.000 1.323 96 N HN 0.485 nan 8.380 nan 0.000 0.509 97 L N 2.215 123.065 121.223 -0.621 0.000 2.360 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 L C -0.707 175.752 176.870 -0.684 0.000 1.057 97 L CA -0.522 53.933 54.840 -0.641 0.000 0.803 97 L CB 0.669 42.119 42.059 -1.015 0.000 1.207 97 L HN 0.315 nan 8.230 nan 0.000 0.445 98 F N -0.323 119.722 119.950 0.159 0.000 2.662 98 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 98 F C 0.778 176.779 175.800 0.335 0.000 1.113 98 F CA -0.839 57.314 58.000 0.256 0.000 0.951 98 F CB 1.740 40.818 39.000 0.130 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.032 120.721 120.500 0.422 0.000 2.265 99 R HA 0.136 4.476 4.340 -0.000 0.000 0.194 99 R C -0.439 175.931 176.300 0.118 0.000 0.931 99 R CA 0.417 56.631 56.100 0.191 0.000 1.032 99 R CB 0.412 30.746 30.300 0.057 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.365 119.881 120.200 0.076 0.000 2.416 100 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 100 E C -1.363 175.045 176.600 -0.321 0.000 0.935 100 E CA -1.015 55.341 56.400 -0.074 0.000 0.784 100 E CB 1.406 31.058 29.700 -0.081 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.902 123.408 122.820 -0.523 0.000 2.386 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 101 A C -0.301 176.783 177.584 -0.833 0.000 1.089 101 A CA -0.298 51.002 52.037 -1.228 0.000 0.790 101 A CB 0.553 19.081 19.000 -0.786 0.000 1.042 101 A HN 0.378 nan 8.150 nan 0.000 0.497 102 V N 1.533 120.919 119.914 -0.880 0.000 3.077 102 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 102 V C -2.552 173.524 176.094 -0.030 0.000 1.276 102 V CA -1.108 60.945 62.300 -0.412 0.000 0.993 102 V CB 2.159 33.561 31.823 -0.701 0.000 1.076 102 V HN 0.912 nan 8.190 nan 0.000 0.434 103 P HA 0.158 nan 4.420 nan 0.000 0.266 103 P C -0.816 176.535 177.300 0.085 0.000 1.195 103 P CA -0.098 63.020 63.100 0.030 0.000 0.768 103 P CB 0.385 32.068 31.700 -0.029 0.000 0.838 104 D N 3.480 123.844 120.400 -0.061 0.000 2.443 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 104 D C -1.744 174.185 176.300 -0.618 0.000 1.136 104 D CA -0.730 53.012 54.000 -0.430 0.000 0.879 104 D CB -0.549 39.960 40.800 -0.485 0.000 1.195 104 D HN 0.324 nan 8.370 nan 0.000 0.443 105 P HA -0.013 nan 4.420 nan 0.000 0.274 105 P C 0.496 177.215 177.300 -0.969 0.000 1.231 105 P CA -0.301 62.103 63.100 -1.160 0.000 0.790 105 P CB 0.375 30.576 31.700 -2.498 0.000 0.951 106 Y N 1.062 120.995 120.300 -0.613 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 106 Y C 1.900 177.633 175.900 -0.278 0.000 1.144 106 Y CA 0.536 58.427 58.100 -0.349 0.000 1.228 106 Y CB -1.416 36.966 38.460 -0.129 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.651 124.518 121.300 -0.722 0.000 3.204 107 W HA 0.142 4.802 4.660 -0.000 0.000 0.249 107 W C 1.507 177.773 176.519 -0.421 0.000 1.322 107 W CA 0.336 57.367 57.345 -0.524 0.000 1.593 107 W CB -0.576 28.557 29.460 -0.545 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.406 121.364 120.400 -0.737 0.000 2.144 108 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 108 K C 0.914 177.255 176.600 -0.432 0.000 1.047 108 K CA 2.373 58.047 56.287 -1.021 0.000 0.927 108 K CB -0.591 30.994 32.500 -1.524 0.000 0.716 108 K HN -0.075 nan 8.250 nan 0.000 0.454 109 D N 0.079 120.318 120.400 -0.268 0.000 2.339 109 D HA 0.073 4.712 4.640 -0.000 0.000 0.217 109 D C 1.686 177.919 176.300 -0.111 0.000 1.050 109 D CA 0.580 54.497 54.000 -0.139 0.000 0.856 109 D CB 0.199 40.938 40.800 -0.102 0.000 0.922 109 D HN 0.447 nan 8.370 nan 0.000 0.518 110 M N 0.342 119.863 119.600 -0.132 0.000 2.394 110 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 110 M C 1.282 177.179 176.300 -0.671 0.000 1.098 110 M CA 0.440 55.555 55.300 -0.309 0.000 1.149 110 M CB -0.103 32.346 32.600 -0.252 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.313 119.981 119.914 -0.410 0.000 3.083 111 V HA 0.362 4.481 4.120 -0.000 0.000 0.306 111 V C 0.113 176.163 176.094 -0.073 0.000 1.077 111 V CA -1.096 60.968 62.300 -0.393 0.000 1.073 111 V CB 0.734 32.562 31.823 0.007 0.000 1.081 111 V HN 0.198 nan 8.190 nan 0.000 0.474 112 L N 3.037 124.294 121.223 0.058 0.000 2.319 112 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 112 L C 1.436 178.398 176.870 0.153 0.000 1.099 112 L CA 0.508 55.420 54.840 0.121 0.000 0.828 112 L CB 0.572 42.719 42.059 0.148 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.939 111.828 108.800 0.149 0.000 2.179 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G C 0.110 175.147 174.900 0.230 0.000 1.010 113 G CA -0.115 45.089 45.100 0.174 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.734 121.735 119.950 0.085 0.000 2.629 114 F HA 0.461 4.988 4.527 -0.000 0.000 0.369 114 F C 1.051 176.894 175.800 0.071 0.000 1.125 114 F CA 0.733 58.780 58.000 0.078 0.000 1.330 114 F CB 0.482 39.465 39.000 -0.029 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.481 123.680 120.500 -0.502 0.000 2.709 115 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 115 R C -1.816 174.268 176.300 -0.360 0.000 1.038 115 R CA -1.329 54.621 56.100 -0.250 0.000 0.872 115 R CB 0.914 31.180 30.300 -0.057 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.680 122.000 120.400 -0.134 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.175 176.405 176.600 -0.035 0.000 1.022 116 K CA -0.518 55.736 56.287 -0.057 0.000 0.946 116 K CB 0.747 33.246 32.500 -0.003 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.717 122.931 121.223 -0.016 0.000 2.436 117 L HA 0.155 4.494 4.340 -0.000 0.000 0.265 117 L C 1.143 178.028 176.870 0.026 0.000 1.168 117 L CA -0.460 54.411 54.840 0.052 0.000 0.815 117 L CB 0.732 42.878 42.059 0.146 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.342 113.237 114.554 0.041 0.000 2.847 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 118 T C -1.923 172.816 174.700 0.065 0.000 0.984 118 T CA -1.671 60.452 62.100 0.038 0.000 0.988 118 T CB 1.507 70.385 68.868 0.017 0.000 1.040 118 T HN 0.340 nan 8.240 nan 0.000 0.528 119 P HA 0.010 nan 4.420 nan 0.000 0.215 119 P C 1.775 179.106 177.300 0.052 0.000 1.157 119 P CA 0.938 64.077 63.100 0.065 0.000 0.863 119 P CB 0.053 31.784 31.700 0.051 0.000 0.787 120 R N 0.018 120.535 120.500 0.028 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.526 176.300 -0.006 0.000 1.142 120 R CA 1.495 57.597 56.100 0.004 0.000 0.960 120 R CB -0.591 29.703 30.300 -0.009 0.000 0.858 120 R HN 0.381 nan 8.270 nan 0.000 0.439 121 E N 0.563 120.783 120.200 0.032 0.000 2.031 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.120 178.779 176.600 0.097 0.000 0.994 121 E CA 1.027 57.467 56.400 0.066 0.000 0.800 121 E CB -0.158 29.642 29.700 0.167 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.401 122.730 121.223 0.177 0.000 2.187 122 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 122 L C 1.790 178.762 176.870 0.169 0.000 1.100 122 L CA 0.733 55.736 54.840 0.271 0.000 0.765 122 L CB -0.295 41.886 42.059 0.203 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.278 120.148 120.400 0.044 0.000 2.264 123 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 123 D C 2.192 178.427 176.300 -0.110 0.000 0.966 123 D CA 1.086 55.084 54.000 -0.003 0.000 0.864 123 D CB -0.043 40.747 40.800 -0.016 0.000 0.933 123 D HN 0.379 nan 8.370 nan 0.000 0.499 124 M N -0.636 118.781 119.600 -0.304 0.000 2.446 124 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 124 M C -0.204 175.676 176.300 -0.700 0.000 1.066 124 M CA 0.994 55.895 55.300 -0.665 0.000 1.087 124 M CB 0.063 31.939 32.600 -1.207 0.000 1.406 124 M HN -0.117 nan 8.290 nan 0.000 0.459 125 F N -1.672 118.261 119.950 -0.027 0.000 2.959 125 F HA 0.334 4.861 4.527 -0.000 0.000 0.379 125 F C -2.022 173.856 175.800 0.130 0.000 1.215 125 F CA -2.337 55.677 58.000 0.024 0.000 1.190 125 F CB -0.038 38.938 39.000 -0.040 0.000 1.574 125 F HN -0.174 nan 8.300 nan 0.000 0.575 126 P HA -0.191 nan 4.420 nan 0.000 0.218 126 P C 0.836 178.221 177.300 0.141 0.000 1.146 126 P CA 1.486 64.682 63.100 0.160 0.000 0.820 126 P CB 0.376 32.126 31.700 0.083 0.000 0.778 127 D N -2.429 118.069 120.400 0.164 0.000 2.363 127 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 127 D C 0.235 176.322 176.300 -0.355 0.000 1.020 127 D CA 0.697 54.617 54.000 -0.133 0.000 0.892 127 D CB -0.050 40.595 40.800 -0.258 0.000 0.900 127 D HN 0.245 nan 8.370 nan 0.000 0.531 128 Y N -0.681 119.676 120.300 0.094 0.000 2.621 128 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 128 Y C 1.399 177.375 175.900 0.126 0.000 1.074 128 Y CA -0.952 57.206 58.100 0.096 0.000 1.149 128 Y CB 1.041 39.535 38.460 0.056 0.000 1.302 128 Y HN -0.383 nan 8.280 nan 0.000 0.501 129 R N 0.010 120.686 120.500 0.292 0.000 2.509 129 R HA 0.213 4.553 4.340 -0.000 0.000 0.297 129 R C -1.249 175.273 176.300 0.370 0.000 0.951 129 R CA -0.159 56.090 56.100 0.249 0.000 1.103 129 R CB 0.110 30.508 30.300 0.162 0.000 1.283 129 R HN 0.766 nan 8.270 nan 0.000 0.534 130 Y N -1.214 119.222 120.300 0.227 0.000 2.713 130 Y HA 0.559 5.108 4.550 -0.000 0.000 0.335 130 Y C -0.874 175.165 175.900 0.231 0.000 1.222 130 Y CA -0.280 57.942 58.100 0.203 0.000 1.061 130 Y CB 1.626 40.182 38.460 0.160 0.000 1.314 130 Y HN 0.136 nan 8.280 nan 0.000 0.453 131 G N 0.449 109.016 108.800 -0.389 0.000 2.315 131 G HA2 0.361 4.320 3.960 -0.000 0.000 0.294 131 G HA3 0.361 4.320 3.960 -0.000 0.000 0.294 131 G C -2.450 172.375 174.900 -0.125 0.000 1.300 131 G CA -0.836 44.178 45.100 -0.143 0.000 0.843 131 G HN 0.572 nan 8.290 nan 0.000 0.527 132 W N -1.168 120.159 121.300 0.046 0.000 2.929 132 W HA 0.843 5.503 4.660 -0.000 0.000 0.345 132 W C -1.166 175.316 176.519 -0.062 0.000 1.151 132 W CA -1.703 55.560 57.345 -0.136 0.000 1.111 132 W CB 1.492 30.854 29.460 -0.164 0.000 1.449 132 W HN 0.513 nan 8.180 nan 0.000 0.572 133 F N 2.197 122.074 119.950 -0.122 0.000 2.581 133 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 133 F C -0.867 174.818 175.800 -0.192 0.000 1.113 133 F CA -0.701 57.178 58.000 -0.202 0.000 0.935 133 F CB 1.394 40.247 39.000 -0.244 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.933 119.225 118.700 -0.680 0.000 3.322 134 N HA 0.444 5.184 4.740 -0.000 0.000 0.233 134 N C -1.962 173.357 175.510 -0.317 0.000 1.399 134 N CA -1.055 51.903 53.050 -0.153 0.000 0.894 134 N CB 1.938 40.558 38.487 0.223 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.998 113.554 114.554 -0.002 0.000 2.918 135 T HA 0.773 5.122 4.350 -0.000 0.000 0.286 135 T C -0.599 174.202 174.700 0.168 0.000 1.026 135 T CA -0.010 62.113 62.100 0.038 0.000 1.031 135 T CB 1.369 70.276 68.868 0.066 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.503 118.331 115.700 0.214 0.000 3.287 136 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 136 S C -1.914 172.780 174.600 0.156 0.000 1.205 136 S CA -0.797 57.557 58.200 0.257 0.000 1.020 136 S CB 0.392 63.755 63.200 0.271 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.572 122.875 121.223 0.134 0.000 2.388 137 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 137 L C -1.002 175.877 176.870 0.015 0.000 0.998 137 L CA -0.754 54.089 54.840 0.006 0.000 0.817 137 L CB 1.880 43.860 42.059 -0.133 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.084 123.630 120.570 -0.039 0.000 2.359 138 I HA 0.323 4.492 4.170 -0.000 0.000 0.294 138 I C -1.003 175.046 176.117 -0.113 0.000 0.987 138 I CA -0.589 60.677 61.300 -0.057 0.000 1.225 138 I CB 1.980 39.947 38.000 -0.054 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.423 128.573 121.223 -0.122 0.000 2.427 139 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 139 L C -0.361 176.413 176.870 -0.161 0.000 0.989 139 L CA -0.309 54.404 54.840 -0.211 0.000 0.865 139 L CB 1.427 43.338 42.059 -0.247 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.956 123.075 120.200 -0.136 0.000 2.290 140 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 140 E C 1.043 177.628 176.600 -0.026 0.000 1.035 140 E CA 0.506 56.857 56.400 -0.081 0.000 0.873 140 E CB 1.197 30.855 29.700 -0.071 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.124 113.909 108.800 -0.024 0.000 2.679 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G C 1.456 176.386 174.900 0.050 0.000 1.267 141 G CA 0.748 45.860 45.100 0.020 0.000 0.799 141 G HN 0.543 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.324 120.500 -0.003 0.000 2.122 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 142 R C 2.547 178.873 176.300 0.043 0.000 1.129 142 R CA 2.206 58.306 56.100 -0.000 0.000 0.925 142 R CB -1.183 29.090 30.300 -0.046 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.104 119.318 120.400 0.037 0.000 2.020 143 K HA -0.238 4.081 4.320 -0.000 0.000 0.212 143 K C 2.220 178.924 176.600 0.173 0.000 1.050 143 K CA 1.936 58.266 56.287 0.072 0.000 0.929 143 K CB -0.497 32.019 32.500 0.027 0.000 0.714 143 K HN 0.174 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.862 120.300 -0.006 0.000 2.165 144 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 144 Y C 1.794 177.780 175.900 0.143 0.000 1.155 144 Y CA 1.346 59.465 58.100 0.032 0.000 1.164 144 Y CB -0.417 38.009 38.460 -0.057 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.269 121.024 121.223 0.117 0.000 2.012 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 145 L C 2.534 179.431 176.870 0.046 0.000 1.073 145 L CA 1.956 56.814 54.840 0.030 0.000 0.748 145 L CB -0.657 41.442 42.059 0.066 0.000 0.891 145 L HN 0.308 nan 8.230 nan 0.000 0.431 146 Q N -1.348 118.496 119.800 0.073 0.000 2.124 146 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 146 Q C 1.982 178.025 176.000 0.070 0.000 0.977 146 Q CA 1.908 57.734 55.803 0.039 0.000 0.850 146 Q CB -0.446 28.318 28.738 0.043 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.986 123.260 121.300 -0.043 0.000 2.332 147 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 147 W C 1.854 178.330 176.519 -0.071 0.000 1.219 147 W CA 1.351 58.675 57.345 -0.036 0.000 1.277 147 W CB -0.423 29.055 29.460 0.030 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.176 121.131 121.223 0.139 0.000 2.021 148 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 148 L C 2.446 179.241 176.870 -0.125 0.000 1.074 148 L CA 2.132 56.933 54.840 -0.065 0.000 0.760 148 L CB -1.346 40.636 42.059 -0.129 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.121 113.386 114.554 -0.077 0.000 2.652 149 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 149 T C 1.763 176.328 174.700 -0.225 0.000 1.039 149 T CA 1.781 63.807 62.100 -0.122 0.000 1.153 149 T CB -0.186 68.555 68.868 -0.212 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.397 120.442 120.200 -0.259 0.000 2.058 150 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 150 E C 2.433 178.849 176.600 -0.307 0.000 0.997 150 E CA 1.080 57.316 56.400 -0.273 0.000 0.801 150 E CB 0.033 29.579 29.700 -0.256 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.472 120.700 120.500 -0.455 0.000 2.097 151 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 151 R C 2.471 178.621 176.300 -0.251 0.000 1.135 151 R CA 1.415 57.249 56.100 -0.443 0.000 0.934 151 R CB -0.919 28.962 30.300 -0.697 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.433 120.692 121.223 -0.163 0.000 2.042 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 152 L C 2.234 179.077 176.870 -0.044 0.000 1.076 152 L CA 1.806 56.599 54.840 -0.078 0.000 0.749 152 L CB -0.712 41.430 42.059 0.138 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.296 114.236 114.554 -0.036 0.000 2.684 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 153 T C 1.663 176.316 174.700 -0.078 0.000 1.036 153 T CA 1.823 63.894 62.100 -0.049 0.000 1.148 153 T CB -0.290 68.472 68.868 -0.178 0.000 0.863 153 T HN 0.605 nan 8.240 nan 0.000 0.436 154 E N 0.835 120.966 120.200 -0.115 0.000 2.265 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 154 E C 2.120 178.676 176.600 -0.073 0.000 0.996 154 E CA 0.670 57.017 56.400 -0.090 0.000 0.832 154 E CB -0.136 29.503 29.700 -0.102 0.000 0.756 154 E HN 0.232 nan 8.360 nan 0.000 0.491 155 R N 0.185 120.607 120.500 -0.130 0.000 2.307 155 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 155 R C 1.087 177.303 176.300 -0.140 0.000 1.000 155 R CA 0.855 56.844 56.100 -0.184 0.000 1.023 155 R CB 0.352 30.354 30.300 -0.497 0.000 0.908 155 R HN 0.510 nan 8.270 nan 0.000 0.473 156 G N 0.588 109.340 108.800 -0.080 0.000 2.141 156 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 156 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 156 G C 0.200 175.090 174.900 -0.017 0.000 0.984 156 G CA 0.096 45.184 45.100 -0.019 0.000 0.660 156 G HN 0.133 nan 8.290 nan 0.000 0.525 157 V N 0.512 120.401 119.914 -0.041 0.000 2.881 157 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 157 V C 0.688 176.842 176.094 0.101 0.000 1.070 157 V CA 0.106 62.391 62.300 -0.025 0.000 1.074 157 V CB 1.512 33.267 31.823 -0.112 0.000 1.012 157 V HN 0.353 nan 8.190 nan 0.000 0.482 158 K N 2.701 123.126 120.400 0.042 0.000 2.259 158 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 158 K C -1.527 175.058 176.600 -0.025 0.000 0.936 158 K CA -0.409 55.941 56.287 0.104 0.000 0.810 158 K CB 1.835 34.393 32.500 0.097 0.000 1.143 158 K HN 0.344 nan 8.250 nan 0.000 0.427 159 F N 1.608 121.374 119.950 -0.308 0.000 2.458 159 F HA 0.536 5.063 4.527 -0.000 0.000 0.330 159 F C -0.433 175.020 175.800 -0.578 0.000 1.082 159 F CA -0.755 57.121 58.000 -0.206 0.000 0.995 159 F CB 0.922 39.766 39.000 -0.259 0.000 1.170 159 F HN 0.310 nan 8.300 nan 0.000 0.478 160 F N 2.546 122.785 119.950 0.483 0.000 2.607 160 F HA 0.340 4.867 4.527 -0.000 0.000 0.322 160 F C -0.643 175.442 175.800 0.475 0.000 1.176 160 F CA -0.720 57.489 58.000 0.347 0.000 0.977 160 F CB 1.556 40.687 39.000 0.217 0.000 1.242 160 F HN 0.222 nan 8.300 nan 0.000 0.465 161 L N 5.613 127.176 121.223 0.566 0.000 2.401 161 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 161 L C -0.103 176.891 176.870 0.207 0.000 1.151 161 L CA 0.201 55.388 54.840 0.579 0.000 0.942 161 L CB -0.258 42.047 42.059 0.412 0.000 1.283 161 L HN 0.734 nan 8.230 nan 0.000 0.442 162 R N 3.775 124.333 120.500 0.097 0.000 2.651 162 R HA 0.336 4.675 4.340 -0.000 0.000 0.278 162 R C -1.166 175.081 176.300 -0.087 0.000 1.010 162 R CA -0.966 55.102 56.100 -0.053 0.000 0.896 162 R CB 1.365 31.539 30.300 -0.211 0.000 1.211 162 R HN 0.393 nan 8.270 nan 0.000 0.456 163 K N 3.827 124.164 120.400 -0.105 0.000 2.219 163 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 163 K C -0.712 175.831 176.600 -0.095 0.000 1.104 163 K CA -0.440 55.781 56.287 -0.109 0.000 0.925 163 K CB 0.817 33.246 32.500 -0.119 0.000 1.261 163 K HN 0.362 nan 8.250 nan 0.000 0.445 164 V N 4.127 124.009 119.914 -0.054 0.000 2.843 164 V HA -0.016 4.104 4.120 -0.000 0.000 0.305 164 V C 1.052 177.105 176.094 -0.068 0.000 1.065 164 V CA 0.287 62.568 62.300 -0.031 0.000 1.116 164 V CB 1.311 33.164 31.823 0.050 0.000 0.968 164 V HN 0.863 nan 8.190 nan 0.000 0.487 165 E N 1.450 121.604 120.200 -0.077 0.000 2.434 165 E HA 0.168 4.517 4.350 -0.000 0.000 0.207 165 E C 0.188 176.712 176.600 -0.126 0.000 0.929 165 E CA 0.432 56.772 56.400 -0.100 0.000 1.001 165 E CB 1.019 30.665 29.700 -0.089 0.000 1.016 165 E HN 0.802 nan 8.360 nan 0.000 0.502 166 S N -0.849 114.782 115.700 -0.115 0.000 2.567 166 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 166 S C 0.040 174.606 174.600 -0.057 0.000 1.152 166 S CA -0.711 57.398 58.200 -0.152 0.000 0.835 166 S CB 0.255 63.394 63.200 -0.103 0.000 1.115 166 S HN -0.139 nan 8.310 nan 0.000 0.459 167 F N 1.245 121.213 119.950 0.030 0.000 2.186 167 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 167 F C 2.592 178.320 175.800 -0.120 0.000 1.090 167 F CA 1.331 59.362 58.000 0.052 0.000 1.307 167 F CB -0.692 38.427 39.000 0.197 0.000 1.019 167 F HN 0.874 nan 8.300 nan 0.000 0.489 168 E N 0.643 120.783 120.200 -0.100 0.000 2.065 168 E HA -0.325 4.025 4.350 -0.000 0.000 0.201 168 E C 2.270 178.631 176.600 -0.398 0.000 1.016 168 E CA 1.933 57.949 56.400 -0.641 0.000 0.818 168 E CB -0.208 29.193 29.700 -0.497 0.000 0.749 168 E HN 0.642 nan 8.360 nan 0.000 0.453 169 E N 0.126 120.213 120.200 -0.188 0.000 2.049 169 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 169 E C 2.111 178.670 176.600 -0.069 0.000 1.007 169 E CA 1.968 58.298 56.400 -0.118 0.000 0.809 169 E CB -0.477 29.178 29.700 -0.075 0.000 0.749 169 E HN 0.134 nan 8.360 nan 0.000 0.450 170 V N 1.374 121.290 119.914 0.003 0.000 2.469 170 V HA -0.272 3.847 4.120 -0.000 0.000 0.251 170 V C 2.560 178.663 176.094 0.015 0.000 1.064 170 V CA 1.887 64.225 62.300 0.065 0.000 1.066 170 V CB -0.714 31.199 31.823 0.151 0.000 0.667 170 V HN 0.560 nan 8.190 nan 0.000 0.461 171 A N -0.468 122.329 122.820 -0.039 0.000 1.929 171 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 171 A C 2.356 179.912 177.584 -0.046 0.000 1.176 171 A CA 1.106 53.128 52.037 -0.026 0.000 0.628 171 A CB -0.426 18.543 19.000 -0.053 0.000 0.816 171 A HN 0.447 nan 8.150 nan 0.000 0.444 172 R N -0.550 119.881 120.500 -0.115 0.000 2.193 172 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 172 R C 2.236 178.510 176.300 -0.043 0.000 1.110 172 R CA 0.878 56.925 56.100 -0.088 0.000 0.988 172 R CB -0.461 29.767 30.300 -0.120 0.000 0.871 172 R HN 0.554 nan 8.270 nan 0.000 0.458 173 G N -0.473 108.309 108.800 -0.029 0.000 2.433 173 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 173 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 173 G C 0.966 175.860 174.900 -0.009 0.000 1.186 173 G CA 1.149 46.242 45.100 -0.012 0.000 0.779 173 G HN 0.505 nan 8.290 nan 0.000 0.543 174 G N -1.859 106.937 108.800 -0.007 0.000 3.732 174 G HA2 0.329 4.289 3.960 -0.000 0.000 0.220 174 G HA3 0.329 4.289 3.960 -0.000 0.000 0.220 174 G C 0.352 175.249 174.900 -0.005 0.000 0.903 174 G CA 0.189 45.287 45.100 -0.003 0.000 0.896 174 G HN 1.101 nan 8.290 nan 0.000 0.685 175 A N 0.988 123.802 122.820 -0.010 0.000 2.540 175 A HA 0.419 4.739 4.320 -0.000 0.000 0.264 175 A C 1.221 178.804 177.584 -0.001 0.000 1.080 175 A CA 1.065 53.090 52.037 -0.020 0.000 0.776 175 A CB 0.142 19.125 19.000 -0.028 0.000 1.011 175 A HN 0.193 nan 8.150 nan 0.000 0.514 176 D N 1.258 121.654 120.400 -0.007 0.000 2.162 176 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 176 D C 0.073 176.370 176.300 -0.006 0.000 0.967 176 D CA 1.394 55.393 54.000 -0.003 0.000 0.840 176 D CB 0.284 41.082 40.800 -0.003 0.000 0.972 176 D HN 0.277 nan 8.370 nan 0.000 0.482 177 V N 1.382 121.294 119.914 -0.002 0.000 2.711 177 V HA 0.286 4.406 4.120 -0.000 0.000 0.304 177 V C -0.704 175.370 176.094 -0.034 0.000 1.097 177 V CA -0.641 61.659 62.300 -0.000 0.000 0.906 177 V CB 2.766 34.643 31.823 0.090 0.000 1.015 177 V HN -0.093 nan 8.190 nan 0.000 0.427 178 I N 5.714 126.238 120.570 -0.076 0.000 2.404 178 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 178 I C -0.702 175.335 176.117 -0.132 0.000 0.992 178 I CA -0.599 60.637 61.300 -0.106 0.000 1.149 178 I CB 2.055 39.972 38.000 -0.139 0.000 1.315 178 I HN 0.433 nan 8.210 nan 0.000 0.446 179 I N 5.612 126.123 120.570 -0.099 0.000 2.354 179 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 179 I C -0.051 176.057 176.117 -0.016 0.000 1.007 179 I CA -0.391 60.862 61.300 -0.079 0.000 1.167 179 I CB 1.054 39.011 38.000 -0.073 0.000 1.320 179 I HN 0.474 nan 8.210 nan 0.000 0.458 180 N N 6.173 124.867 118.700 -0.010 0.000 2.406 180 N HA 0.244 4.984 4.740 -0.000 0.000 0.251 180 N C -0.961 174.702 175.510 0.255 0.000 1.069 180 N CA -0.250 52.894 53.050 0.157 0.000 0.947 180 N CB 0.742 39.353 38.487 0.206 0.000 1.111 180 N HN 0.559 nan 8.380 nan 0.000 0.497 181 C N 2.498 121.935 119.300 0.228 0.000 3.206 181 C HA 0.189 4.649 4.460 -0.000 0.000 0.206 181 C C 1.347 176.478 174.990 0.235 0.000 1.836 181 C CA -0.614 58.552 59.018 0.246 0.000 1.382 181 C CB -1.223 26.613 27.740 0.161 0.000 2.405 181 C HN 0.781 nan 8.230 nan 0.000 0.516 182 T N -1.802 112.898 114.554 0.244 0.000 3.219 182 T HA 0.420 4.770 4.350 -0.000 0.000 0.249 182 T C 1.349 176.215 174.700 0.278 0.000 1.099 182 T CA 0.751 62.995 62.100 0.239 0.000 0.988 182 T CB 0.089 69.075 68.868 0.197 0.000 0.999 182 T HN 1.031 nan 8.240 nan 0.000 0.550 183 G N 2.081 111.022 108.800 0.235 0.000 2.602 183 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G C 0.996 175.885 174.900 -0.019 0.000 1.301 183 G CA 1.245 46.438 45.100 0.155 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.854 116.897 119.914 -0.272 0.000 2.469 184 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 184 V C 2.243 178.243 176.094 -0.158 0.000 1.064 184 V CA 2.706 64.795 62.300 -0.350 0.000 1.066 184 V CB -0.798 30.583 31.823 -0.737 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.523 121.915 121.300 0.153 0.000 3.204 185 W HA 0.409 5.069 4.660 -0.000 0.000 0.249 185 W C 2.350 178.844 176.519 -0.043 0.000 1.322 185 W CA 0.265 57.658 57.345 0.080 0.000 1.593 185 W CB -0.867 28.636 29.460 0.072 0.000 1.122 185 W HN 0.431 nan 8.180 nan 0.000 0.710 186 A N 0.929 123.767 122.820 0.030 0.000 1.972 186 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 186 A C 2.411 179.907 177.584 -0.147 0.000 1.169 186 A CA 1.927 53.853 52.037 -0.186 0.000 0.635 186 A CB -1.130 17.382 19.000 -0.814 0.000 0.810 186 A HN 0.278 nan 8.150 nan 0.000 0.446 187 G N -0.465 108.284 108.800 -0.086 0.000 2.450 187 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G C 1.469 176.347 174.900 -0.037 0.000 1.130 187 G CA 1.230 46.308 45.100 -0.035 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.001 120.896 119.914 -0.031 0.000 2.295 188 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 188 V C 2.847 178.859 176.094 -0.136 0.000 1.049 188 V CA 1.436 63.696 62.300 -0.067 0.000 1.024 188 V CB -0.401 31.392 31.823 -0.049 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.581 120.516 121.223 -0.210 0.000 2.353 189 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 189 L C 1.089 177.721 176.870 -0.396 0.000 1.133 189 L CA 1.049 55.600 54.840 -0.483 0.000 0.798 189 L CB -0.196 41.354 42.059 -0.849 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.397 119.332 119.800 -0.118 0.000 2.613 190 Q HA 0.228 4.568 4.340 -0.000 0.000 0.231 190 Q C -2.750 173.278 176.000 0.046 0.000 0.879 190 Q CA -1.234 54.591 55.803 0.037 0.000 1.083 190 Q CB 1.476 30.359 28.738 0.242 0.000 1.588 190 Q HN -0.189 nan 8.270 nan 0.000 0.500 191 P HA 0.090 nan 4.420 nan 0.000 0.266 191 P C -1.042 176.294 177.300 0.060 0.000 1.193 191 P CA 0.543 63.664 63.100 0.036 0.000 0.770 191 P CB 0.404 32.123 31.700 0.032 0.000 0.836 192 D N 2.737 123.175 120.400 0.063 0.000 2.362 192 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 192 D C -2.167 174.185 176.300 0.087 0.000 1.329 192 D CA -1.505 52.550 54.000 0.091 0.000 0.944 192 D CB 0.603 41.495 40.800 0.154 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.024 nan 4.420 nan 0.000 0.231 193 P C 1.573 178.916 177.300 0.071 0.000 1.158 193 P CA 0.274 63.414 63.100 0.066 0.000 0.763 193 P CB 0.463 32.194 31.700 0.052 0.000 0.805 194 L N -1.653 119.618 121.223 0.080 0.000 2.179 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 194 L C 1.238 178.162 176.870 0.090 0.000 1.096 194 L CA 0.169 55.056 54.840 0.078 0.000 0.779 194 L CB -0.455 41.650 42.059 0.077 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.905 122.197 121.223 0.115 0.000 2.367 195 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 195 L C -0.399 176.514 176.870 0.070 0.000 1.129 195 L CA 0.666 55.574 54.840 0.112 0.000 0.839 195 L CB 0.708 42.849 42.059 0.136 0.000 1.133 195 L HN 0.151 nan 8.230 nan 0.000 0.453 196 Q N 5.777 125.586 119.800 0.015 0.000 2.482 196 Q HA 0.462 4.802 4.340 -0.000 0.000 0.286 196 Q C -2.640 173.224 176.000 -0.227 0.000 1.007 196 Q CA -1.762 54.003 55.803 -0.063 0.000 0.801 196 Q CB 2.633 31.357 28.738 -0.023 0.000 1.455 196 Q HN 0.439 nan 8.270 nan 0.000 0.398 197 P HA 0.066 nan 4.420 nan 0.000 0.276 197 P C -0.547 176.575 177.300 -0.296 0.000 1.235 197 P CA 0.022 62.687 63.100 -0.725 0.000 0.772 197 P CB 0.696 31.388 31.700 -1.680 0.000 0.871 198 G N 3.911 112.615 108.800 -0.161 0.000 3.288 198 G HA2 0.200 4.160 3.960 -0.000 0.000 0.337 198 G HA3 0.200 4.160 3.960 -0.000 0.000 0.337 198 G C 0.191 174.987 174.900 -0.173 0.000 1.142 198 G CA -0.557 44.503 45.100 -0.068 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.297 121.803 120.500 0.010 0.000 2.585 199 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 199 R C 0.155 176.424 176.300 -0.052 0.000 1.018 199 R CA 0.510 56.638 56.100 0.047 0.000 1.072 199 R CB 0.472 30.885 30.300 0.188 0.000 0.953 199 R HN 0.424 nan 8.270 nan 0.000 0.419 200 G N 3.089 111.819 108.800 -0.115 0.000 2.741 200 G HA2 0.195 4.155 3.960 -0.000 0.000 0.293 200 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 200 G C -1.731 173.134 174.900 -0.058 0.000 1.457 200 G CA -0.548 44.510 45.100 -0.070 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.912 120.705 119.800 -0.011 0.000 2.215 201 Q HA 0.822 5.162 4.340 -0.000 0.000 0.256 201 Q C -0.149 175.855 176.000 0.007 0.000 0.972 201 Q CA -0.889 54.917 55.803 0.004 0.000 0.889 201 Q CB 1.894 30.646 28.738 0.022 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.269 119.329 120.570 0.046 0.000 3.279 202 I HA 0.587 4.757 4.170 -0.000 0.000 0.315 202 I C -1.339 174.833 176.117 0.092 0.000 1.225 202 I CA -1.336 59.987 61.300 0.039 0.000 0.947 202 I CB 2.123 40.175 38.000 0.087 0.000 1.293 202 I HN 0.544 nan 8.210 nan 0.000 0.468 203 I N 1.591 122.208 120.570 0.078 0.000 2.534 203 I HA 0.416 4.585 4.170 -0.000 0.000 0.288 203 I C -0.649 175.552 176.117 0.139 0.000 1.077 203 I CA -0.673 60.696 61.300 0.115 0.000 1.051 203 I CB 2.232 40.302 38.000 0.116 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.204 124.723 120.400 0.199 0.000 2.143 204 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 204 K C -1.072 175.605 176.600 0.129 0.000 1.001 204 K CA -0.567 55.820 56.287 0.167 0.000 0.915 204 K CB 2.584 35.224 32.500 0.232 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.677 121.643 119.914 0.087 0.000 3.087 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 205 V C -1.723 174.390 176.094 0.032 0.000 1.187 205 V CA -0.832 61.524 62.300 0.093 0.000 0.999 205 V CB 2.486 34.390 31.823 0.135 0.000 1.049 205 V HN 0.768 nan 8.190 nan 0.000 0.431 206 D N 3.518 123.946 120.400 0.047 0.000 2.359 206 D HA 0.724 5.364 4.640 -0.000 0.000 0.230 206 D C -0.223 176.054 176.300 -0.039 0.000 1.118 206 D CA 0.371 54.380 54.000 0.015 0.000 0.844 206 D CB 1.396 42.233 40.800 0.061 0.000 1.059 206 D HN 0.902 nan 8.370 nan 0.000 0.493 207 A N 4.817 127.492 122.820 -0.241 0.000 3.044 207 A HA 0.366 4.686 4.320 -0.000 0.000 0.289 207 A C -2.185 174.920 177.584 -0.798 0.000 1.236 207 A CA -0.840 50.708 52.037 -0.815 0.000 0.871 207 A CB 0.834 19.150 19.000 -1.139 0.000 1.424 207 A HN 0.386 nan 8.150 nan 0.000 0.564 208 P HA -0.147 nan 4.420 nan 0.000 0.223 208 P C 1.086 178.407 177.300 0.036 0.000 1.144 208 P CA 1.274 64.347 63.100 -0.044 0.000 0.783 208 P CB -0.226 31.552 31.700 0.130 0.000 0.771 209 W N -0.672 120.644 121.300 0.027 0.000 3.047 209 W HA 0.221 4.881 4.660 -0.000 0.000 0.250 209 W C -0.194 176.341 176.519 0.027 0.000 1.314 209 W CA -0.363 56.996 57.345 0.023 0.000 1.540 209 W CB -1.227 28.244 29.460 0.018 0.000 1.127 209 W HN -0.257 nan 8.180 nan 0.000 0.679 210 L N 3.194 124.132 121.223 -0.476 0.000 2.278 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 210 L C 0.988 177.805 176.870 -0.088 0.000 1.072 210 L CA -0.367 54.328 54.840 -0.243 0.000 0.819 210 L CB 0.780 42.644 42.059 -0.325 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.516 121.922 120.400 0.009 0.000 2.358 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 211 K C -0.239 176.380 176.600 0.032 0.000 1.030 211 K CA 0.005 56.307 56.287 0.026 0.000 1.097 211 K CB 0.457 32.989 32.500 0.053 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.110 119.837 118.700 0.046 0.000 2.240 212 N HA 0.268 5.008 4.740 -0.000 0.000 0.302 212 N C -0.522 175.015 175.510 0.046 0.000 1.106 212 N CA -0.654 52.395 53.050 -0.001 0.000 0.778 212 N CB 1.314 39.843 38.487 0.070 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.073 119.906 119.950 0.048 0.000 2.380 213 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 213 F C -0.162 175.700 175.800 0.102 0.000 1.136 213 F CA -0.740 57.281 58.000 0.034 0.000 1.171 213 F CB 0.477 39.462 39.000 -0.025 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.569 124.366 120.570 0.378 0.000 2.571 214 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 214 I C -1.220 174.966 176.117 0.115 0.000 1.134 214 I CA -0.364 61.055 61.300 0.199 0.000 1.052 214 I CB 1.955 39.983 38.000 0.047 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.339 125.935 120.570 0.044 0.000 2.439 215 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 215 I C 0.360 176.271 176.117 -0.344 0.000 1.021 215 I CA -0.365 60.876 61.300 -0.098 0.000 1.091 215 I CB 2.290 40.246 38.000 -0.073 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.507 115.843 114.554 -0.364 0.000 2.927 216 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 216 T C -0.551 173.860 174.700 -0.482 0.000 0.998 216 T CA -0.537 61.296 62.100 -0.445 0.000 1.019 216 T CB 1.297 69.993 68.868 -0.286 0.000 1.061 216 T HN 0.519 nan 8.240 nan 0.000 0.518 217 H N -0.224 118.754 119.070 -0.153 0.000 2.877 217 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 217 H C -1.405 174.006 175.328 0.138 0.000 1.042 217 H CA -0.654 55.387 56.048 -0.012 0.000 1.276 217 H CB 1.594 31.281 29.762 -0.125 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.195 124.730 120.400 0.226 0.000 2.460 218 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 218 D C 1.018 177.397 176.300 0.131 0.000 1.079 218 D CA -0.257 53.842 54.000 0.165 0.000 0.864 218 D CB 0.961 41.825 40.800 0.107 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.529 123.831 121.223 0.132 0.000 2.129 219 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 219 L C 1.813 178.701 176.870 0.030 0.000 1.087 219 L CA 1.211 56.097 54.840 0.077 0.000 0.757 219 L CB -0.120 41.972 42.059 0.055 0.000 0.896 219 L HN 0.441 nan 8.230 nan 0.000 0.434 220 E N -0.094 120.124 120.200 0.030 0.000 2.030 220 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 220 E C 2.205 178.807 176.600 0.003 0.000 0.974 220 E CA 0.360 56.766 56.400 0.010 0.000 0.807 220 E CB -0.113 29.594 29.700 0.012 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.575 121.086 120.500 0.019 0.000 2.261 221 R HA -0.067 4.273 4.340 -0.000 0.000 0.236 221 R C 0.419 176.715 176.300 -0.007 0.000 1.141 221 R CA 0.774 56.885 56.100 0.018 0.000 1.001 221 R CB -0.254 30.072 30.300 0.043 0.000 0.866 221 R HN 0.261 nan 8.270 nan 0.000 0.468 222 G N -0.007 108.775 108.800 -0.030 0.000 2.707 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G C -0.516 174.315 174.900 -0.115 0.000 1.315 222 G CA -0.551 44.482 45.100 -0.112 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.821 121.224 120.570 -0.279 0.000 2.588 223 I HA 0.362 4.531 4.170 -0.000 0.000 0.283 223 I C 0.759 176.793 176.117 -0.138 0.000 1.119 223 I CA -0.026 61.072 61.300 -0.337 0.000 1.419 223 I CB 0.081 37.675 38.000 -0.677 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.603 125.019 120.300 0.193 0.000 3.689 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 224 Y C 0.841 176.920 175.900 0.297 0.000 1.247 224 Y CA 0.225 58.522 58.100 0.329 0.000 1.671 224 Y CB -2.464 36.325 38.460 0.549 0.000 1.521 224 Y HN 0.659 nan 8.280 nan 0.000 0.632 225 N N -1.195 117.685 118.700 0.299 0.000 2.171 225 N HA 0.131 4.871 4.740 -0.000 0.000 0.212 225 N C 0.298 175.886 175.510 0.130 0.000 1.184 225 N CA 0.470 53.634 53.050 0.191 0.000 0.888 225 N CB 0.742 39.300 38.487 0.119 0.000 1.038 225 N HN 0.195 nan 8.380 nan 0.000 0.517 226 S N 1.131 116.919 115.700 0.148 0.000 2.651 226 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 226 S C -2.531 172.104 174.600 0.058 0.000 1.141 226 S CA -1.402 56.853 58.200 0.092 0.000 1.027 226 S CB 1.556 64.802 63.200 0.078 0.000 1.043 226 S HN 0.024 nan 8.310 nan 0.000 0.530 227 P HA 0.220 nan 4.420 nan 0.000 0.271 227 P C -1.509 175.764 177.300 -0.044 0.000 1.218 227 P CA 0.079 63.119 63.100 -0.100 0.000 0.780 227 P CB 0.112 31.762 31.700 -0.084 0.000 0.901 228 Y N 0.224 120.468 120.300 -0.093 0.000 2.571 228 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 228 Y C -1.402 174.442 175.900 -0.094 0.000 1.076 228 Y CA -1.723 56.310 58.100 -0.111 0.000 1.029 228 Y CB 1.026 39.405 38.460 -0.136 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.089 124.791 120.570 0.220 0.000 2.512 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.242 174.973 176.117 0.164 0.000 1.069 229 I CA -0.693 60.680 61.300 0.120 0.000 1.056 229 I CB 2.023 40.041 38.000 0.029 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.705 128.354 120.570 0.131 0.000 2.468 230 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 230 I C -2.529 173.612 176.117 0.040 0.000 1.039 230 I CA -1.901 59.455 61.300 0.093 0.000 1.074 230 I CB 2.318 40.334 38.000 0.026 0.000 1.228 230 I HN 0.185 nan 8.210 nan 0.000 0.436 231 P HA 0.245 nan 4.420 nan 0.000 0.272 231 P C -0.055 177.242 177.300 -0.004 0.000 1.223 231 P CA -0.050 63.049 63.100 -0.001 0.000 0.784 231 P CB 0.935 32.644 31.700 0.016 0.000 0.923 232 G N 0.226 109.011 108.800 -0.024 0.000 3.086 232 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 232 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 232 G C 0.498 175.377 174.900 -0.034 0.000 1.343 232 G CA -0.760 44.321 45.100 -0.033 0.000 0.895 232 G HN 0.364 nan 8.290 nan 0.000 0.557 233 L N -0.750 120.448 121.223 -0.041 0.000 2.083 233 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 233 L C 2.552 179.405 176.870 -0.028 0.000 1.083 233 L CA 1.924 56.741 54.840 -0.038 0.000 0.752 233 L CB 0.003 42.035 42.059 -0.044 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.408 118.376 119.800 -0.027 0.000 2.462 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.194 234 Q C 0.660 176.646 176.000 -0.024 0.000 0.694 234 Q CA 0.410 56.201 55.803 -0.019 0.000 0.873 234 Q CB 0.642 29.374 28.738 -0.010 0.000 1.261 234 Q HN 0.300 nan 8.270 nan 0.000 0.531 235 A N 0.805 123.612 122.820 -0.022 0.000 2.259 235 A HA 0.590 4.909 4.320 -0.000 0.000 0.278 235 A C -0.504 177.058 177.584 -0.038 0.000 1.107 235 A CA -0.373 51.650 52.037 -0.023 0.000 0.828 235 A CB 0.933 19.935 19.000 0.004 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.084 119.971 119.914 -0.045 0.000 2.581 236 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 236 V C 0.022 176.109 176.094 -0.011 0.000 1.041 236 V CA -0.356 61.913 62.300 -0.051 0.000 0.907 236 V CB 1.882 33.641 31.823 -0.107 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.898 120.456 114.554 0.007 0.000 2.749 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 237 T C -0.539 174.173 174.700 0.019 0.000 0.970 237 T CA -0.352 61.769 62.100 0.035 0.000 0.980 237 T CB 0.858 69.764 68.868 0.063 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.517 124.719 121.223 -0.036 0.000 2.292 238 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 238 L C 0.731 177.418 176.870 -0.304 0.000 1.065 238 L CA 0.317 55.066 54.840 -0.151 0.000 0.806 238 L CB 0.982 42.974 42.059 -0.111 0.000 1.175 238 L HN 0.873 nan 8.230 nan 0.000 0.431 239 G N 0.694 109.064 108.800 -0.716 0.000 2.708 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.289 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.289 239 G C -0.239 173.995 174.900 -1.110 0.000 1.416 239 G CA -0.043 44.354 45.100 -1.172 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.274 107.117 108.800 -0.681 0.000 4.719 240 G HA2 0.477 4.437 3.960 -0.000 0.000 0.220 240 G HA3 0.477 4.437 3.960 -0.000 0.000 0.220 240 G C 0.090 175.003 174.900 0.022 0.000 0.663 240 G CA 1.117 46.073 45.100 -0.239 0.000 0.969 240 G HN 1.569 nan 8.290 nan 0.000 0.716 241 T N -1.985 112.623 114.554 0.090 0.000 2.906 241 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 241 T C -1.701 173.171 174.700 0.286 0.000 1.061 241 T CA -1.130 61.074 62.100 0.173 0.000 1.000 241 T CB 2.730 71.662 68.868 0.107 0.000 1.103 241 T HN 0.821 nan 8.240 nan 0.000 0.486 242 F N 2.095 122.119 119.950 0.123 0.000 3.358 242 F HA 0.407 4.934 4.527 -0.000 0.000 0.396 242 F C -1.121 174.724 175.800 0.074 0.000 1.225 242 F CA -0.824 57.252 58.000 0.127 0.000 1.280 242 F CB 1.390 40.499 39.000 0.181 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.349 124.352 119.800 0.339 0.000 2.398 243 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 243 Q C -0.504 175.601 176.000 0.175 0.000 0.999 243 Q CA -0.824 55.111 55.803 0.219 0.000 0.874 243 Q CB 2.421 31.245 28.738 0.144 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.960 121.970 119.914 0.159 0.000 2.637 244 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 244 V C 1.439 177.538 176.094 0.009 0.000 1.046 244 V CA 0.974 63.325 62.300 0.085 0.000 1.066 244 V CB 0.571 32.442 31.823 0.080 0.000 0.968 244 V HN 1.114 nan 8.190 nan 0.000 0.483 245 G N 3.544 112.294 108.800 -0.083 0.000 2.184 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G C 0.333 175.180 174.900 -0.088 0.000 0.975 245 G CA 0.321 45.373 45.100 -0.079 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.177 118.461 118.700 -0.104 0.000 2.444 246 N HA 0.371 5.111 4.740 -0.000 0.000 0.271 246 N C 0.361 175.798 175.510 -0.122 0.000 1.069 246 N CA -0.693 52.356 53.050 -0.001 0.000 0.965 246 N CB 0.452 38.996 38.487 0.095 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.605 122.873 121.300 -0.053 0.000 3.005 247 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 247 W C 0.090 176.670 176.519 0.102 0.000 1.076 247 W CA -0.599 56.580 57.345 -0.278 0.000 1.794 247 W CB 0.224 29.493 29.460 -0.318 0.000 1.113 247 W HN 0.326 nan 8.180 nan 0.000 0.584 248 N N 2.187 121.142 118.700 0.425 0.000 2.447 248 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 248 N C 0.870 176.702 175.510 0.537 0.000 1.226 248 N CA 0.622 53.901 53.050 0.383 0.000 0.906 248 N CB 0.679 39.310 38.487 0.240 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.131 121.627 120.200 0.494 0.000 2.463 249 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 249 E C 0.140 176.844 176.600 0.174 0.000 1.041 249 E CA -0.047 56.580 56.400 0.377 0.000 0.879 249 E CB 0.311 30.286 29.700 0.459 0.000 0.997 249 E HN 0.348 nan 8.360 nan 0.000 0.478 250 I N 2.051 122.715 120.570 0.157 0.000 2.566 250 I HA 0.162 4.331 4.170 -0.000 0.000 0.303 250 I C 0.478 176.634 176.117 0.064 0.000 0.983 250 I CA -1.000 60.356 61.300 0.093 0.000 1.235 250 I CB 0.681 38.730 38.000 0.082 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.865 122.583 118.700 0.030 0.000 2.513 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 251 N C -0.299 175.228 175.510 0.029 0.000 1.180 251 N CA -0.085 52.977 53.050 0.018 0.000 0.948 251 N CB 0.707 39.182 38.487 -0.020 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.361 120.091 118.700 0.049 0.000 2.399 252 N HA 0.236 4.976 4.740 -0.000 0.000 0.295 252 N C 0.898 176.444 175.510 0.059 0.000 1.048 252 N CA -0.770 52.310 53.050 0.050 0.000 0.886 252 N CB 1.659 40.184 38.487 0.063 0.000 1.185 252 N HN 0.435 nan 8.380 nan 0.000 0.487 253 I N 0.897 121.484 120.570 0.028 0.000 2.208 253 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 253 I C 2.323 178.502 176.117 0.103 0.000 1.097 253 I CA 1.597 62.913 61.300 0.025 0.000 1.363 253 I CB -0.109 37.878 38.000 -0.022 0.000 1.051 253 I HN 0.853 nan 8.210 nan 0.000 0.413 254 Q N 0.539 120.389 119.800 0.083 0.000 2.050 254 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 254 Q C 1.722 177.786 176.000 0.106 0.000 0.980 254 Q CA 2.126 57.983 55.803 0.090 0.000 0.840 254 Q CB 0.029 28.808 28.738 0.068 0.000 0.898 254 Q HN 0.443 nan 8.270 nan 0.000 0.424 255 D N -0.576 119.884 120.400 0.100 0.000 2.104 255 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 255 D C 1.734 178.097 176.300 0.104 0.000 0.994 255 D CA 1.703 55.756 54.000 0.088 0.000 0.830 255 D CB -0.584 40.262 40.800 0.076 0.000 0.959 255 D HN 0.505 nan 8.370 nan 0.000 0.452 256 H N 0.910 120.002 119.070 0.038 0.000 2.321 256 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 256 H C 1.653 177.045 175.328 0.107 0.000 1.102 256 H CA 2.228 58.307 56.048 0.052 0.000 1.266 256 H CB 0.078 29.849 29.762 0.015 0.000 1.363 256 H HN 0.022 nan 8.280 nan 0.000 0.492 257 N N -0.488 118.342 118.700 0.216 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 2.223 177.792 175.510 0.100 0.000 1.021 257 N CA 1.799 54.952 53.050 0.171 0.000 0.854 257 N CB -0.855 37.748 38.487 0.193 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.048 114.551 114.554 0.074 0.000 2.849 258 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 258 T C 1.983 176.680 174.700 -0.004 0.000 1.066 258 T CA 0.700 62.824 62.100 0.041 0.000 1.130 258 T CB -0.319 68.573 68.868 0.041 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -1.000 119.552 120.570 -0.029 0.000 2.235 259 I HA 0.002 4.172 4.170 -0.000 0.000 0.241 259 I C 2.588 178.633 176.117 -0.119 0.000 1.085 259 I CA 1.146 62.387 61.300 -0.098 0.000 1.378 259 I CB -0.637 37.296 38.000 -0.110 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.908 124.054 121.300 -0.256 0.000 2.338 260 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 260 W C 2.102 178.554 176.519 -0.112 0.000 1.212 260 W CA 1.907 59.115 57.345 -0.229 0.000 1.264 260 W CB -0.087 29.165 29.460 -0.346 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.648 119.551 120.200 -0.001 0.000 2.152 261 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 261 E C 2.463 178.981 176.600 -0.136 0.000 0.983 261 E CA 1.075 57.447 56.400 -0.047 0.000 0.818 261 E CB -0.762 28.987 29.700 0.083 0.000 0.758 261 E HN 0.299 nan 8.360 nan 0.000 0.467 262 G N 0.765 109.496 108.800 -0.115 0.000 2.402 262 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 262 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 262 G C 1.669 176.479 174.900 -0.151 0.000 1.162 262 G CA 0.815 45.857 45.100 -0.097 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.514 118.631 119.300 -0.257 0.000 2.457 263 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 263 C C 2.993 177.796 174.990 -0.311 0.000 1.309 263 C CA 0.471 59.323 59.018 -0.277 0.000 1.735 263 C CB -1.173 26.357 27.740 -0.351 0.000 1.992 263 C HN 0.587 nan 8.230 nan 0.000 0.493 264 C N 0.649 119.657 119.300 -0.487 0.000 2.422 264 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 264 C C 3.009 177.889 174.990 -0.184 0.000 1.305 264 C CA 1.173 59.928 59.018 -0.438 0.000 1.757 264 C CB -1.465 25.906 27.740 -0.615 0.000 1.962 264 C HN 0.616 nan 8.230 nan 0.000 0.499 265 R N -0.200 120.223 120.500 -0.129 0.000 2.080 265 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 265 R C 2.176 178.473 176.300 -0.006 0.000 1.107 265 R CA 1.237 57.314 56.100 -0.039 0.000 0.980 265 R CB -0.523 29.771 30.300 -0.010 0.000 0.879 265 R HN 0.476 nan 8.270 nan 0.000 0.439 266 L N 1.266 122.480 121.223 -0.014 0.000 2.043 266 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 266 L C 0.284 177.175 176.870 0.035 0.000 1.075 266 L CA 1.945 56.806 54.840 0.035 0.000 0.752 266 L CB -0.177 41.873 42.059 -0.014 0.000 0.891 266 L HN 0.076 nan 8.230 nan 0.000 0.432 267 E N -0.926 119.261 120.200 -0.022 0.000 2.914 267 E HA 0.242 4.592 4.350 -0.000 0.000 0.246 267 E C -2.037 174.558 176.600 -0.007 0.000 1.146 267 E CA -1.947 54.454 56.400 0.001 0.000 0.803 267 E CB 1.263 30.959 29.700 -0.006 0.000 1.409 267 E HN 0.153 nan 8.360 nan 0.000 0.392 268 P HA -0.160 nan 4.420 nan 0.000 0.222 268 P C 1.287 178.628 177.300 0.068 0.000 1.142 268 P CA 1.350 64.461 63.100 0.020 0.000 0.788 268 P CB 0.064 31.777 31.700 0.020 0.000 0.767 269 T N -3.393 111.243 114.554 0.137 0.000 2.962 269 T HA -0.062 4.287 4.350 -0.000 0.000 0.270 269 T C 1.677 176.598 174.700 0.368 0.000 1.088 269 T CA 0.595 62.841 62.100 0.244 0.000 1.127 269 T CB -1.293 67.800 68.868 0.375 0.000 0.883 269 T HN 0.086 nan 8.240 nan 0.000 0.493 270 L N 1.602 122.969 121.223 0.240 0.000 2.447 270 L HA -0.102 4.238 4.340 -0.000 0.000 0.225 270 L C 2.804 179.837 176.870 0.270 0.000 1.148 270 L CA 1.383 56.330 54.840 0.177 0.000 0.808 270 L CB -0.812 41.123 42.059 -0.207 0.000 0.928 270 L HN 0.518 nan 8.230 nan 0.000 0.448 271 K N -0.301 120.232 120.400 0.221 0.000 2.218 271 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 271 K C 0.684 177.449 176.600 0.274 0.000 1.046 271 K CA 1.859 58.299 56.287 0.255 0.000 0.933 271 K CB -0.118 32.472 32.500 0.150 0.000 0.728 271 K HN 0.330 nan 8.250 nan 0.000 0.454 272 D N 0.605 121.166 120.400 0.269 0.000 2.398 272 D HA 0.163 4.803 4.640 -0.000 0.000 0.210 272 D C -0.044 176.471 176.300 0.358 0.000 1.094 272 D CA 0.097 54.240 54.000 0.239 0.000 0.839 272 D CB 0.740 41.602 40.800 0.104 0.000 0.963 272 D HN 0.359 nan 8.370 nan 0.000 0.506 273 A N 1.317 124.414 122.820 0.463 0.000 2.425 273 A HA 0.181 4.501 4.320 -0.000 0.000 0.249 273 A C 0.514 178.285 177.584 0.311 0.000 1.084 273 A CA -0.142 52.138 52.037 0.406 0.000 0.781 273 A CB 0.503 19.676 19.000 0.288 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.545 124.073 120.400 0.214 0.000 2.211 274 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 274 K C -0.892 175.776 176.600 0.114 0.000 1.024 274 K CA -0.388 55.980 56.287 0.135 0.000 0.887 274 K CB 0.483 33.044 32.500 0.101 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.137 125.748 120.570 0.068 0.000 2.556 275 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 275 I C 1.237 177.382 176.117 0.047 0.000 1.114 275 I CA -0.167 61.174 61.300 0.069 0.000 1.418 275 I CB 1.317 39.325 38.000 0.013 0.000 1.394 275 I HN 0.612 nan 8.210 nan 0.000 0.552 276 V N 2.736 122.690 119.914 0.067 0.000 3.605 276 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 276 V C 0.473 176.597 176.094 0.051 0.000 1.386 276 V CA 0.460 62.793 62.300 0.055 0.000 1.053 276 V CB 0.122 31.988 31.823 0.071 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.385 108.434 108.800 0.033 0.000 2.519 277 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 277 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 277 G C -1.946 172.767 174.900 -0.313 0.000 1.507 277 G CA -0.579 44.441 45.100 -0.134 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.339 119.362 120.200 -0.832 0.000 2.314 278 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 278 E C -1.655 174.352 176.600 -0.989 0.000 0.884 278 E CA -0.604 55.451 56.400 -0.575 0.000 0.753 278 E CB 2.835 32.409 29.700 -0.211 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.618 119.682 120.300 -0.001 0.000 2.625 279 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 279 Y C 0.045 175.917 175.900 -0.046 0.000 1.123 279 Y CA -0.927 57.158 58.100 -0.025 0.000 1.046 279 Y CB 2.305 40.742 38.460 -0.039 0.000 1.299 279 Y HN 0.429 nan 8.280 nan 0.000 0.464 280 T N -0.469 114.137 114.554 0.085 0.000 2.912 280 T HA 0.882 5.232 4.350 -0.000 0.000 0.299 280 T C -0.654 173.923 174.700 -0.205 0.000 1.052 280 T CA -0.280 61.784 62.100 -0.059 0.000 0.996 280 T CB 1.572 70.399 68.868 -0.068 0.000 1.070 280 T HN 1.171 nan 8.240 nan 0.000 0.465 281 G N 1.838 110.428 108.800 -0.349 0.000 2.695 281 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 281 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 281 G C -1.836 172.668 174.900 -0.660 0.000 1.410 281 G CA -0.814 43.992 45.100 -0.490 0.000 0.844 281 G HN 0.559 nan 8.290 nan 0.000 0.478 282 F N 0.976 120.842 119.950 -0.140 0.000 2.361 282 F HA 0.506 5.032 4.527 -0.000 0.000 0.364 282 F C 1.023 176.616 175.800 -0.344 0.000 1.117 282 F CA -0.919 56.891 58.000 -0.318 0.000 1.071 282 F CB 1.522 40.226 39.000 -0.494 0.000 1.188 282 F HN 0.078 nan 8.300 nan 0.000 0.464 283 R N 4.554 124.935 120.500 -0.199 0.000 2.389 283 R HA 0.204 4.544 4.340 -0.000 0.000 0.295 283 R C -2.291 173.907 176.300 -0.169 0.000 1.075 283 R CA -1.572 54.399 56.100 -0.216 0.000 1.005 283 R CB 0.234 30.330 30.300 -0.340 0.000 0.987 283 R HN 0.290 nan 8.270 nan 0.000 0.452 284 P HA 0.008 nan 4.420 nan 0.000 0.249 284 P C -0.246 177.041 177.300 -0.021 0.000 1.737 284 P CA 0.029 63.074 63.100 -0.092 0.000 1.128 284 P CB 0.262 31.951 31.700 -0.017 0.000 1.942 285 V N 4.564 124.473 119.914 -0.009 0.000 2.655 285 V HA 0.161 4.281 4.120 -0.000 0.000 0.300 285 V C 0.975 177.120 176.094 0.085 0.000 1.044 285 V CA 0.527 62.878 62.300 0.084 0.000 1.095 285 V CB -0.063 31.835 31.823 0.125 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.343 124.912 120.500 0.115 0.000 2.633 286 R HA 0.271 4.611 4.340 -0.000 0.000 0.255 286 R C -2.371 174.004 176.300 0.125 0.000 1.106 286 R CA -1.078 55.085 56.100 0.105 0.000 0.959 286 R CB 2.036 32.393 30.300 0.095 0.000 1.259 286 R HN 0.412 nan 8.270 nan 0.000 0.453 287 P HA -0.222 nan 4.420 nan 0.000 0.218 287 P C -0.724 176.641 177.300 0.108 0.000 1.150 287 P CA 1.386 64.540 63.100 0.089 0.000 0.841 287 P CB 0.167 31.901 31.700 0.056 0.000 0.784 288 Q N -4.373 115.484 119.800 0.095 0.000 2.578 288 Q HA 0.436 4.776 4.340 -0.000 0.000 0.284 288 Q C -1.367 174.669 176.000 0.060 0.000 0.960 288 Q CA -1.016 54.850 55.803 0.106 0.000 0.809 288 Q CB 1.002 29.779 28.738 0.065 0.000 1.462 288 Q HN -0.346 nan 8.270 nan 0.000 0.392 289 V N 1.515 121.480 119.914 0.086 0.000 2.740 289 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 289 V C 0.228 176.244 176.094 -0.130 0.000 1.054 289 V CA 0.134 62.401 62.300 -0.055 0.000 1.106 289 V CB 0.840 32.671 31.823 0.014 0.000 0.957 289 V HN 0.703 nan 8.190 nan 0.000 0.486 290 R N 4.723 125.001 120.500 -0.371 0.000 2.207 290 R HA 0.564 4.904 4.340 -0.000 0.000 0.334 290 R C -1.252 174.870 176.300 -0.296 0.000 1.013 290 R CA -0.603 55.250 56.100 -0.411 0.000 0.858 290 R CB 0.664 30.487 30.300 -0.795 0.000 1.094 290 R HN 0.493 nan 8.270 nan 0.000 0.457 291 L N 5.182 126.357 121.223 -0.080 0.000 2.563 291 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 291 L C -1.638 175.269 176.870 0.061 0.000 1.034 291 L CA -0.168 54.669 54.840 -0.004 0.000 0.899 291 L CB 1.023 43.059 42.059 -0.039 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.700 122.949 120.200 0.082 0.000 2.416 292 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 292 E C -1.556 175.109 176.600 0.108 0.000 1.055 292 E CA -1.104 55.351 56.400 0.092 0.000 0.825 292 E CB 1.788 31.538 29.700 0.084 0.000 1.312 292 E HN 0.534 nan 8.360 nan 0.000 0.452 293 R N 0.597 121.135 120.500 0.064 0.000 2.531 293 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 293 R C -0.734 175.591 176.300 0.042 0.000 1.070 293 R CA -0.039 56.074 56.100 0.022 0.000 1.112 293 R CB 1.002 31.305 30.300 0.004 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.106 122.299 120.200 -0.012 0.000 2.343 294 E HA 0.085 4.435 4.350 -0.000 0.000 0.288 294 E C -1.475 175.093 176.600 -0.054 0.000 0.907 294 E CA -0.502 55.906 56.400 0.012 0.000 0.792 294 E CB 1.424 31.196 29.700 0.121 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.156 122.927 119.800 -0.048 0.000 2.260 295 Q HA 0.545 4.885 4.340 -0.000 0.000 0.242 295 Q C -0.411 175.525 176.000 -0.108 0.000 0.932 295 Q CA -0.410 55.347 55.803 -0.077 0.000 0.891 295 Q CB 1.690 30.387 28.738 -0.067 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.118 123.243 121.223 -0.162 0.000 2.476 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 296 L C -0.637 175.944 176.870 -0.482 0.000 0.965 296 L CA -0.584 54.056 54.840 -0.334 0.000 0.845 296 L CB 1.934 43.784 42.059 -0.349 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.213 123.410 120.500 -0.505 0.000 2.254 297 R HA 0.594 4.934 4.340 -0.000 0.000 0.318 297 R C -1.480 174.487 176.300 -0.556 0.000 1.031 297 R CA -0.349 55.531 56.100 -0.367 0.000 0.905 297 R CB 1.079 31.265 30.300 -0.189 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.522 121.484 119.950 0.019 0.000 2.828 298 F HA 0.334 4.861 4.527 -0.000 0.000 0.355 298 F C 0.930 176.739 175.800 0.014 0.000 1.200 298 F CA -0.273 57.740 58.000 0.023 0.000 1.062 298 F CB 1.629 40.646 39.000 0.029 0.000 1.351 298 F HN 0.886 nan 8.300 nan 0.000 0.504 299 G N 1.836 110.738 108.800 0.170 0.000 2.527 299 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G C 0.818 175.755 174.900 0.062 0.000 1.175 299 G CA 0.142 45.302 45.100 0.100 0.000 0.962 299 G HN 0.520 nan 8.290 nan 0.000 0.560 300 S N 0.736 116.466 115.700 0.051 0.000 2.634 300 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 300 S C 0.691 175.309 174.600 0.030 0.000 0.952 300 S CA 0.966 59.184 58.200 0.030 0.000 0.930 300 S CB -0.113 63.101 63.200 0.022 0.000 0.780 300 S HN 1.624 nan 8.310 nan 0.000 0.498 301 S N 1.538 117.269 115.700 0.052 0.000 2.532 301 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 301 S C -0.822 173.807 174.600 0.049 0.000 1.105 301 S CA -0.988 57.242 58.200 0.049 0.000 1.018 301 S CB 1.080 64.320 63.200 0.067 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.754 120.460 118.700 0.010 0.000 2.513 302 N HA 0.562 5.302 4.740 -0.000 0.000 0.274 302 N C -0.742 174.775 175.510 0.011 0.000 1.189 302 N CA 0.083 53.121 53.050 -0.020 0.000 0.975 302 N CB 1.423 39.886 38.487 -0.041 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.006 115.558 114.554 -0.004 0.000 2.971 303 T HA 0.226 4.576 4.350 -0.000 0.000 0.304 303 T C -0.822 173.858 174.700 -0.033 0.000 1.038 303 T CA -0.706 61.411 62.100 0.028 0.000 1.007 303 T CB 1.760 70.719 68.868 0.152 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.209 122.380 120.200 -0.048 0.000 2.200 304 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 304 E C -0.601 175.925 176.600 -0.123 0.000 1.015 304 E CA -0.296 56.055 56.400 -0.082 0.000 0.819 304 E CB 1.913 31.567 29.700 -0.077 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.782 124.585 119.914 -0.186 0.000 2.715 305 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 305 V C 0.044 175.956 176.094 -0.302 0.000 1.054 305 V CA -0.703 61.402 62.300 -0.325 0.000 0.928 305 V CB 1.799 33.295 31.823 -0.545 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.190 123.571 120.570 -0.315 0.000 2.500 306 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 306 I C -0.817 175.175 176.117 -0.208 0.000 1.063 306 I CA -0.575 60.609 61.300 -0.193 0.000 1.062 306 I CB 1.678 39.644 38.000 -0.056 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.523 123.609 119.070 0.025 0.000 2.511 307 H HA 0.402 4.957 4.556 -0.000 0.000 0.346 307 H C -0.026 175.322 175.328 0.034 0.000 1.128 307 H CA -0.177 55.922 56.048 0.084 0.000 1.342 307 H CB 0.936 30.737 29.762 0.065 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.351 121.202 118.700 0.251 0.000 2.827 308 N HA 0.077 4.816 4.740 -0.000 0.000 0.240 308 N C -2.049 173.671 175.510 0.350 0.000 1.352 308 N CA -0.541 52.614 53.050 0.176 0.000 0.760 308 N CB 0.220 38.796 38.487 0.148 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.889 119.469 120.300 0.098 0.000 2.677 309 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 309 Y C 0.490 176.264 175.900 -0.210 0.000 1.196 309 Y CA -0.749 57.383 58.100 0.052 0.000 1.059 309 Y CB 0.794 39.340 38.460 0.143 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.227 110.098 108.800 0.118 0.000 2.207 310 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G C -0.482 174.324 174.900 -0.156 0.000 1.053 310 G CA 0.120 45.235 45.100 0.024 0.000 0.764 310 G HN 1.110 nan 8.290 nan 0.000 0.495 311 H N 0.085 119.156 119.070 0.001 0.000 2.566 311 H HA 0.419 4.974 4.556 -0.000 0.000 0.280 311 H C 2.258 177.148 175.328 -0.730 0.000 1.042 311 H CA 1.046 56.979 56.048 -0.192 0.000 1.168 311 H CB 0.025 29.770 29.762 -0.029 0.000 1.340 311 H HN 1.085 nan 8.280 nan 0.000 0.597 312 G N 0.984 109.598 108.800 -0.310 0.000 2.698 312 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G C 1.459 176.182 174.900 -0.294 0.000 1.287 312 G CA 0.557 45.515 45.100 -0.238 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.734 107.938 108.800 -0.214 0.000 3.523 313 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 313 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 313 G C 0.455 175.241 174.900 -0.190 0.000 1.134 313 G CA 1.095 46.160 45.100 -0.058 0.000 0.825 313 G HN 1.254 nan 8.290 nan 0.000 0.534 314 Y N -3.609 116.603 120.300 -0.146 0.000 2.768 314 Y HA 0.402 4.952 4.550 -0.000 0.000 0.249 314 Y C 1.635 177.478 175.900 -0.094 0.000 1.146 314 Y CA -1.234 56.729 58.100 -0.227 0.000 1.171 314 Y CB -0.267 37.964 38.460 -0.380 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.876 110.648 108.800 -0.046 0.000 2.469 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G C 1.380 176.318 174.900 0.064 0.000 1.150 315 G CA 1.708 46.813 45.100 0.008 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.561 316 L N 0.040 121.283 121.223 0.034 0.000 2.044 316 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 316 L C 3.158 180.179 176.870 0.252 0.000 1.075 316 L CA 1.432 56.322 54.840 0.084 0.000 0.747 316 L CB -0.836 41.214 42.059 -0.015 0.000 0.903 316 L HN 0.128 nan 8.230 nan 0.000 0.435 317 T N -0.224 114.337 114.554 0.012 0.000 2.822 317 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 317 T C 1.552 176.266 174.700 0.025 0.000 1.064 317 T CA 1.432 63.349 62.100 -0.306 0.000 1.131 317 T CB 0.002 68.403 68.868 -0.778 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.658 121.347 120.570 0.198 0.000 4.160 318 I HA 0.094 4.264 4.170 -0.000 0.000 0.325 318 I C 2.031 178.269 176.117 0.201 0.000 1.455 318 I CA -0.206 61.251 61.300 0.261 0.000 1.142 318 I CB 0.131 38.305 38.000 0.290 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.554 119.716 119.070 0.153 0.000 2.289 319 H HA -0.321 4.235 4.556 -0.000 0.000 0.296 319 H C 1.880 177.264 175.328 0.093 0.000 1.091 319 H CA 1.992 58.084 56.048 0.072 0.000 1.274 319 H CB -1.169 28.686 29.762 0.154 0.000 1.364 319 H HN 0.616 nan 8.280 nan 0.000 0.490 320 W N 2.968 123.739 121.300 -0.883 0.000 2.342 320 W HA -0.133 4.526 4.660 -0.000 0.000 0.297 320 W C 2.569 178.898 176.519 -0.316 0.000 1.213 320 W CA 1.673 58.645 57.345 -0.622 0.000 1.251 320 W CB -0.394 28.632 29.460 -0.723 0.000 1.136 320 W HN 0.408 nan 8.180 nan 0.000 0.526 321 G N 0.412 109.141 108.800 -0.119 0.000 2.459 321 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G C 1.480 175.999 174.900 -0.636 0.000 1.183 321 G CA 1.629 46.655 45.100 -0.123 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.090 119.912 119.300 -0.797 0.000 2.432 322 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 322 C C 3.552 178.200 174.990 -0.571 0.000 1.249 322 C CA 0.767 59.221 59.018 -0.939 0.000 1.725 322 C CB -1.166 26.240 27.740 -0.556 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.605 123.124 122.820 -0.501 0.000 1.958 323 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 323 A C 2.141 179.406 177.584 -0.531 0.000 1.178 323 A CA 1.774 53.515 52.037 -0.493 0.000 0.642 323 A CB -0.660 17.975 19.000 -0.607 0.000 0.816 323 A HN 0.661 nan 8.150 nan 0.000 0.453 324 L N -1.378 119.464 121.223 -0.636 0.000 2.005 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 324 L C 2.692 179.433 176.870 -0.215 0.000 1.072 324 L CA 1.784 56.364 54.840 -0.434 0.000 0.744 324 L CB -0.654 41.188 42.059 -0.363 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.354 120.429 120.200 -0.207 0.000 2.086 325 E HA -0.217 4.132 4.350 -0.000 0.000 0.200 325 E C 2.062 178.634 176.600 -0.046 0.000 1.012 325 E CA 1.705 58.064 56.400 -0.068 0.000 0.812 325 E CB -0.340 29.289 29.700 -0.118 0.000 0.743 325 E HN 0.188 nan 8.360 nan 0.000 0.453 326 V N 0.661 120.505 119.914 -0.116 0.000 2.287 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 326 V C 2.373 178.499 176.094 0.053 0.000 1.053 326 V CA 1.969 64.245 62.300 -0.040 0.000 1.027 326 V CB -1.062 30.708 31.823 -0.088 0.000 0.646 326 V HN 0.495 nan 8.190 nan 0.000 0.447 327 A N -0.384 122.444 122.820 0.013 0.000 1.917 327 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 327 A C 2.320 180.103 177.584 0.332 0.000 1.182 327 A CA 2.437 54.579 52.037 0.175 0.000 0.633 327 A CB -0.558 18.471 19.000 0.048 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.251 120.248 120.400 0.165 0.000 2.001 328 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 328 K C 1.911 178.602 176.600 0.151 0.000 1.050 328 K CA 1.864 58.244 56.287 0.156 0.000 0.934 328 K CB -0.395 32.160 32.500 0.093 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.083 121.376 121.223 0.116 0.000 2.083 329 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 329 L C 2.504 179.413 176.870 0.064 0.000 1.083 329 L CA 1.031 55.916 54.840 0.075 0.000 0.752 329 L CB -0.612 41.483 42.059 0.061 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 F N 1.468 121.402 119.950 -0.028 0.000 2.161 330 F HA -0.142 4.384 4.527 -0.000 0.000 0.300 330 F C 2.167 177.855 175.800 -0.187 0.000 1.089 330 F CA 1.405 59.342 58.000 -0.105 0.000 1.282 330 F CB -0.561 38.381 39.000 -0.097 0.000 1.010 330 F HN -0.028 nan 8.300 nan 0.000 0.485 331 G N 0.754 109.542 108.800 -0.020 0.000 2.421 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G C 1.775 176.555 174.900 -0.200 0.000 1.171 331 G CA 0.704 45.731 45.100 -0.122 0.000 0.775 331 G HN 0.190 nan 8.290 nan 0.000 0.543 332 K N 0.432 120.777 120.400 -0.092 0.000 2.044 332 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 332 K C 2.587 179.085 176.600 -0.171 0.000 1.049 332 K CA 0.916 57.149 56.287 -0.089 0.000 0.927 332 K CB -1.224 31.250 32.500 -0.044 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.016 121.784 119.914 -0.243 0.000 2.282 333 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 333 V C 2.472 178.350 176.094 -0.360 0.000 1.057 333 V CA 1.646 63.770 62.300 -0.294 0.000 1.032 333 V CB -0.413 31.187 31.823 -0.371 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.656 120.248 121.223 -0.531 0.000 2.083 334 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 334 L C 2.527 179.260 176.870 -0.229 0.000 1.083 334 L CA 1.647 56.230 54.840 -0.428 0.000 0.752 334 L CB -0.695 41.059 42.059 -0.508 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.270 120.364 120.200 -0.176 0.000 2.038 335 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 335 E C 2.036 178.581 176.600 -0.091 0.000 1.000 335 E CA 1.503 57.844 56.400 -0.098 0.000 0.803 335 E CB -0.170 29.492 29.700 -0.063 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.679 120.817 120.200 -0.102 0.000 2.130 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 336 E C 1.940 178.490 176.600 -0.084 0.000 0.998 336 E CA 0.830 57.180 56.400 -0.084 0.000 0.806 336 E CB -0.209 29.439 29.700 -0.088 0.000 0.738 336 E HN 0.198 nan 8.360 nan 0.000 0.459 337 R N 0.592 121.025 120.500 -0.110 0.000 2.323 337 R HA 0.041 4.380 4.340 -0.000 0.000 0.198 337 R C 0.071 176.326 176.300 -0.075 0.000 0.988 337 R CA 0.079 56.122 56.100 -0.094 0.000 1.041 337 R CB -0.081 30.148 30.300 -0.119 0.000 0.926 337 R HN 0.124 nan 8.270 nan 0.000 0.476 338 N N 0.447 119.103 118.700 -0.072 0.000 2.780 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.481 174.999 175.510 -0.051 0.000 1.102 338 N CA 1.110 54.129 53.050 -0.052 0.000 0.697 338 N CB -1.015 37.449 38.487 -0.037 0.000 1.028 338 N HN 0.177 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.179 121.223 -0.074 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 339 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502