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_D 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 R N 3.359 123.876 120.500 0.029 0.000 2.196 2 R HA 0.608 4.948 4.340 0.000 0.000 0.340 2 R C -1.062 175.240 176.300 0.004 0.000 1.043 2 R CA -0.629 55.479 56.100 0.013 0.000 0.883 2 R CB 1.051 31.355 30.300 0.006 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.867 123.771 119.914 -0.016 0.000 2.547 3 V HA 0.415 4.535 4.120 0.000 0.000 0.299 3 V C -0.087 175.929 176.094 -0.130 0.000 1.040 3 V CA -0.792 61.478 62.300 -0.049 0.000 0.913 3 V CB 2.165 33.947 31.823 -0.069 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.666 124.478 119.914 -0.171 0.000 2.525 4 V HA 0.426 4.547 4.120 0.000 0.000 0.299 4 V C -0.474 175.470 176.094 -0.250 0.000 1.034 4 V CA -0.548 61.583 62.300 -0.281 0.000 0.863 4 V CB 2.157 33.767 31.823 -0.356 0.000 0.999 4 V HN 0.610 nan 8.190 nan 0.000 0.423 5 V N 6.390 126.150 119.914 -0.256 0.000 2.394 5 V HA 0.508 4.628 4.120 0.000 0.000 0.282 5 V C -0.037 175.958 176.094 -0.165 0.000 1.031 5 V CA -0.382 61.800 62.300 -0.196 0.000 0.881 5 V CB 1.652 33.363 31.823 -0.187 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.233 124.733 120.570 -0.116 0.000 2.377 6 I HA 0.765 4.935 4.170 0.000 0.000 0.293 6 I C 0.683 176.785 176.117 -0.025 0.000 0.987 6 I CA -0.201 61.072 61.300 -0.045 0.000 1.185 6 I CB 1.443 39.429 38.000 -0.024 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.296 113.074 108.800 -0.037 0.000 2.712 7 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 7 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 7 G C -0.452 174.406 174.900 -0.071 0.000 1.181 7 G CA -0.263 44.815 45.100 -0.038 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.072 123.840 122.820 -0.086 0.000 2.643 8 A HA 0.805 5.125 4.320 0.000 0.000 0.295 8 A C 1.227 178.847 177.584 0.060 0.000 1.065 8 A CA 1.140 53.166 52.037 -0.017 0.000 0.986 8 A CB -0.102 18.892 19.000 -0.010 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.213 107.623 108.800 0.060 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 1.164 176.093 174.900 0.049 0.000 1.389 9 G CA 0.398 45.547 45.100 0.080 0.000 1.050 9 G HN 0.567 nan 8.290 nan 0.000 0.522 10 V N -0.042 119.893 119.914 0.035 0.000 2.407 10 V HA -0.130 3.990 4.120 0.000 0.000 0.248 10 V C 2.585 178.697 176.094 0.029 0.000 1.055 10 V CA 1.476 63.781 62.300 0.007 0.000 1.049 10 V CB -0.574 31.247 31.823 -0.003 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.049 121.630 120.570 0.018 0.000 2.142 11 I HA -0.116 4.054 4.170 0.000 0.000 0.240 11 I C 2.782 178.907 176.117 0.013 0.000 1.078 11 I CA 1.876 63.177 61.300 0.002 0.000 1.343 11 I CB -2.150 35.839 38.000 -0.018 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.690 110.500 108.800 0.017 0.000 2.491 12 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 12 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 12 G C 1.807 176.686 174.900 -0.035 0.000 1.180 12 G CA 0.673 45.762 45.100 -0.018 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.350 122.566 121.223 -0.012 0.000 1.989 13 L HA -0.153 4.187 4.340 0.000 0.000 0.211 13 L C 3.399 180.286 176.870 0.029 0.000 1.071 13 L CA 1.873 56.710 54.840 -0.006 0.000 0.749 13 L CB -1.027 41.037 42.059 0.009 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.938 114.814 115.700 0.087 0.000 2.365 14 S HA -0.215 4.255 4.470 0.000 0.000 0.225 14 S C 1.937 176.567 174.600 0.050 0.000 1.039 14 S CA 1.917 60.252 58.200 0.225 0.000 1.033 14 S CB -1.092 62.374 63.200 0.443 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.988 117.521 114.554 -0.034 0.000 2.652 15 T HA -0.013 4.337 4.350 0.000 0.000 0.267 15 T C 2.281 176.910 174.700 -0.118 0.000 1.039 15 T CA 1.565 63.591 62.100 -0.123 0.000 1.153 15 T CB -0.990 67.814 68.868 -0.108 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.455 124.218 122.820 -0.094 0.000 1.892 16 A HA -0.084 4.236 4.320 0.000 0.000 0.218 16 A C 2.269 179.824 177.584 -0.048 0.000 1.188 16 A CA 1.624 53.597 52.037 -0.106 0.000 0.631 16 A CB -0.987 17.940 19.000 -0.121 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.447 17 L N -0.234 120.988 121.223 -0.000 0.000 1.990 17 L HA -0.209 4.131 4.340 0.000 0.000 0.213 17 L C 2.605 179.535 176.870 0.101 0.000 1.072 17 L CA 2.311 57.188 54.840 0.062 0.000 0.755 17 L CB -1.268 40.888 42.059 0.161 0.000 0.889 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 C N -0.444 118.878 119.300 0.037 0.000 2.401 18 C HA -0.200 4.260 4.460 0.000 0.000 0.276 18 C C 2.771 177.732 174.990 -0.050 0.000 1.233 18 C CA 0.928 59.906 59.018 -0.068 0.000 1.753 18 C CB -0.943 26.579 27.740 -0.363 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N 0.000 120.525 120.570 -0.076 0.000 2.142 19 I HA -0.163 4.007 4.170 0.000 0.000 0.240 19 I C 2.560 178.704 176.117 0.045 0.000 1.078 19 I CA 1.921 63.175 61.300 -0.076 0.000 1.343 19 I CB -1.905 35.905 38.000 -0.316 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.432 120.464 119.070 -0.063 0.000 2.319 20 H HA -0.209 4.347 4.556 0.000 0.000 0.299 20 H C 2.073 177.440 175.328 0.064 0.000 1.092 20 H CA 2.089 58.132 56.048 -0.010 0.000 1.302 20 H CB 0.033 29.759 29.762 -0.059 0.000 1.373 20 H HN 0.394 nan 8.280 nan 0.000 0.497 21 E N 0.202 120.570 120.200 0.281 0.000 2.118 21 E HA -0.195 4.155 4.350 0.000 0.000 0.195 21 E C 2.471 179.123 176.600 0.085 0.000 0.992 21 E CA 0.944 57.484 56.400 0.234 0.000 0.804 21 E CB 0.019 29.851 29.700 0.221 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.434 119.050 120.500 -0.028 0.000 2.223 22 R HA -0.031 4.309 4.340 0.000 0.000 0.198 22 R C 0.656 176.700 176.300 -0.425 0.000 0.984 22 R CA 0.624 56.577 56.100 -0.244 0.000 1.018 22 R CB 0.355 30.416 30.300 -0.399 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.019 118.307 120.300 0.044 0.000 2.563 23 Y HA 0.134 4.684 4.550 0.000 0.000 0.250 23 Y C 1.423 177.354 175.900 0.051 0.000 1.126 23 Y CA -0.540 57.605 58.100 0.075 0.000 1.231 23 Y CB -0.124 38.441 38.460 0.174 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.726 118.284 119.070 -0.100 0.000 2.265 24 H HA -0.188 4.369 4.556 0.000 0.000 0.293 24 H C 1.247 176.530 175.328 -0.075 0.000 1.089 24 H CA 1.622 57.520 56.048 -0.250 0.000 1.244 24 H CB 0.173 29.591 29.762 -0.573 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 -0.112 0.000 2.526 25 S HA 0.164 4.634 4.470 0.000 0.000 0.247 25 S C 0.883 175.468 174.600 -0.026 0.000 1.076 25 S CA -0.158 57.942 58.200 -0.166 0.000 1.105 25 S CB 0.309 63.374 63.200 -0.225 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.744 120.697 119.914 0.065 0.000 3.085 26 V HA 0.488 4.608 4.120 0.000 0.000 0.245 26 V C 0.016 176.177 176.094 0.111 0.000 1.114 26 V CA 0.646 63.007 62.300 0.103 0.000 1.108 26 V CB 0.292 32.224 31.823 0.181 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.161 121.465 121.223 0.135 0.000 2.346 27 L HA 0.497 4.838 4.340 0.000 0.000 0.274 27 L C 0.805 177.725 176.870 0.083 0.000 1.007 27 L CA -0.665 54.237 54.840 0.102 0.000 0.818 27 L CB 1.844 43.976 42.059 0.122 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 Q N 2.172 122.005 119.800 0.055 0.000 1.896 28 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 28 Q C -0.674 175.387 176.000 0.102 0.000 0.978 28 Q CA 1.297 57.126 55.803 0.044 0.000 0.850 28 Q CB -1.271 27.481 28.738 0.024 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 0.107 177.492 177.300 0.142 0.000 1.176 29 P CA 0.479 63.644 63.100 0.109 0.000 0.919 29 P CB -0.099 31.643 31.700 0.070 0.000 0.791 30 L N 0.419 121.711 121.223 0.115 0.000 3.386 30 L HA -0.182 4.158 4.340 0.000 0.000 0.594 30 L C -0.368 176.514 176.870 0.019 0.000 1.013 30 L CA 0.416 55.307 54.840 0.084 0.000 1.191 30 L CB -1.570 40.561 42.059 0.119 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.278 124.694 120.400 0.027 0.000 2.373 31 D HA 0.424 5.064 4.640 0.000 0.000 0.227 31 D C -0.566 175.731 176.300 -0.005 0.000 1.091 31 D CA -0.290 53.720 54.000 0.016 0.000 0.840 31 D CB 1.157 41.977 40.800 0.034 0.000 1.060 31 D HN 0.243 nan 8.370 nan 0.000 0.502 32 V N 4.264 124.171 119.914 -0.012 0.000 2.483 32 V HA 0.482 4.602 4.120 0.000 0.000 0.295 32 V C 0.165 176.232 176.094 -0.044 0.000 1.035 32 V CA -0.572 61.700 62.300 -0.046 0.000 0.896 32 V CB 1.815 33.606 31.823 -0.052 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.730 123.070 120.400 -0.100 0.000 2.508 33 K HA 0.813 5.133 4.320 0.000 0.000 0.260 33 K C -1.838 174.628 176.600 -0.223 0.000 0.949 33 K CA -0.781 55.467 56.287 -0.066 0.000 0.834 33 K CB 2.884 35.419 32.500 0.058 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.549 122.346 119.914 -0.196 0.000 2.483 34 V HA 0.384 4.504 4.120 0.000 0.000 0.297 34 V C -1.423 174.765 176.094 0.157 0.000 1.027 34 V CA -0.860 61.300 62.300 -0.233 0.000 0.855 34 V CB 1.013 32.488 31.823 -0.581 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.546 122.874 120.300 0.046 0.000 2.387 35 Y HA 0.873 5.424 4.550 0.000 0.000 0.336 35 Y C 0.365 176.224 175.900 -0.069 0.000 1.067 35 Y CA -1.512 56.651 58.100 0.104 0.000 1.114 35 Y CB 2.068 40.564 38.460 0.061 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.767 124.581 122.820 -0.010 0.000 2.565 36 A HA 0.381 4.701 4.320 0.000 0.000 0.298 36 A C -0.091 177.245 177.584 -0.412 0.000 1.062 36 A CA -0.617 51.201 52.037 -0.365 0.000 0.723 36 A CB 0.780 19.339 19.000 -0.735 0.000 1.282 36 A HN 0.658 nan 8.150 nan 0.000 0.400 37 D N 0.910 121.136 120.400 -0.291 0.000 2.323 37 D HA 0.017 4.657 4.640 0.000 0.000 0.209 37 D C 0.445 176.587 176.300 -0.263 0.000 0.973 37 D CA 0.814 54.680 54.000 -0.224 0.000 0.874 37 D CB 0.203 40.878 40.800 -0.208 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.859 119.424 120.500 -0.362 0.000 2.673 38 R HA 0.565 4.905 4.340 0.000 0.000 0.281 38 R C -1.299 174.833 176.300 -0.280 0.000 0.991 38 R CA -0.709 55.267 56.100 -0.206 0.000 0.896 38 R CB 1.624 31.875 30.300 -0.081 0.000 1.201 38 R HN -0.108 nan 8.270 nan 0.000 0.457 39 F N -0.582 119.461 119.950 0.154 0.000 2.620 39 F HA 0.342 4.869 4.527 0.000 0.000 0.320 39 F C 0.886 176.835 175.800 0.248 0.000 1.069 39 F CA -0.749 57.359 58.000 0.181 0.000 0.953 39 F CB 2.148 41.247 39.000 0.164 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.116 117.896 114.554 0.377 0.000 2.937 40 T HA 0.112 4.462 4.350 0.000 0.000 0.316 40 T C -1.604 173.221 174.700 0.209 0.000 1.079 40 T CA -0.988 61.242 62.100 0.217 0.000 1.131 40 T CB 0.566 69.507 68.868 0.123 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.549 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 0.293 177.411 177.300 -0.302 0.000 1.403 41 P CA 0.226 63.205 63.100 -0.201 0.000 0.826 41 P CB -0.339 31.119 31.700 -0.403 0.000 1.414 42 F N 0.144 120.148 119.950 0.090 0.000 2.776 42 F HA 0.057 4.584 4.527 0.000 0.000 0.300 42 F C 1.828 177.686 175.800 0.097 0.000 1.116 42 F CA 0.068 58.119 58.000 0.084 0.000 1.375 42 F CB -1.054 37.991 39.000 0.075 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.009 111.684 114.554 0.231 0.000 2.766 43 T HA 0.068 4.418 4.350 0.000 0.000 0.295 43 T C 1.482 176.292 174.700 0.183 0.000 1.024 43 T CA -0.074 62.157 62.100 0.218 0.000 1.018 43 T CB 1.066 70.032 68.868 0.163 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.182 115.869 114.554 0.220 0.000 2.746 44 T HA -0.100 4.250 4.350 0.000 0.000 0.267 44 T C 2.208 176.929 174.700 0.034 0.000 1.039 44 T CA 1.853 64.020 62.100 0.113 0.000 1.142 44 T CB -0.976 67.925 68.868 0.055 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.390 116.975 114.554 0.051 0.000 2.649 45 T HA -0.194 4.156 4.350 0.000 0.000 0.268 45 T C 1.639 176.332 174.700 -0.012 0.000 1.036 45 T CA 1.532 63.641 62.100 0.016 0.000 1.157 45 T CB -0.624 68.268 68.868 0.040 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.486 120.883 120.400 -0.004 0.000 2.228 46 D HA -0.078 4.562 4.640 0.000 0.000 0.203 46 D C 1.800 178.021 176.300 -0.132 0.000 0.988 46 D CA 0.915 54.877 54.000 -0.064 0.000 0.864 46 D CB -0.037 40.716 40.800 -0.079 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.585 120.432 119.914 -0.113 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 -0.117 0.000 1.281 47 V CA -0.014 62.198 62.300 -0.147 0.000 1.120 47 V CB -0.173 31.592 31.823 -0.096 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.629 123.386 122.820 -0.104 0.000 2.520 48 A HA 0.450 4.770 4.320 0.000 0.000 0.235 48 A C 1.813 179.327 177.584 -0.116 0.000 1.065 48 A CA 0.615 52.583 52.037 -0.115 0.000 0.764 48 A CB 0.206 19.139 19.000 -0.111 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.450 124.188 122.820 -0.136 0.000 2.076 49 A HA 0.297 4.617 4.320 0.000 0.000 0.220 49 A C 2.019 179.521 177.584 -0.136 0.000 1.160 49 A CA 1.836 53.797 52.037 -0.126 0.000 0.653 49 A CB -1.012 17.837 19.000 -0.253 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.600 106.112 108.800 -0.147 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 -0.139 174.687 174.900 -0.124 0.000 1.002 50 G CA 0.343 45.370 45.100 -0.122 0.000 0.702 50 G HN 1.146 nan 8.290 nan 0.000 0.515 51 L N -0.703 120.416 121.223 -0.172 0.000 2.334 51 L HA 0.867 5.207 4.340 0.000 0.000 0.273 51 L C -0.274 176.531 176.870 -0.109 0.000 1.013 51 L CA -2.222 52.517 54.840 -0.169 0.000 0.816 51 L CB 1.200 43.065 42.059 -0.324 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.998 127.184 121.300 -0.189 0.000 2.387 52 W HA 0.564 5.224 4.660 0.000 0.000 0.310 52 W C -0.594 175.754 176.519 -0.284 0.000 1.181 52 W CA 0.072 57.334 57.345 -0.137 0.000 1.333 52 W CB 0.318 29.791 29.460 0.022 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.146 127.508 119.800 -0.729 0.000 2.597 53 Q HA 0.192 4.532 4.340 0.000 0.000 0.227 53 Q C -2.671 172.788 176.000 -0.901 0.000 0.803 53 Q CA -1.301 53.962 55.803 -0.900 0.000 1.030 53 Q CB 1.507 29.908 28.738 -0.560 0.000 1.559 53 Q HN 0.144 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.725 176.469 177.300 -0.177 0.000 1.246 54 P CA -0.088 62.571 63.100 -0.735 0.000 0.795 54 P CB 0.390 31.640 31.700 -0.750 0.000 1.006 55 Y N -0.398 119.999 120.300 0.162 0.000 2.546 55 Y HA -0.038 4.512 4.550 0.000 0.000 0.351 55 Y C 2.468 178.696 175.900 0.547 0.000 1.266 55 Y CA 0.475 58.765 58.100 0.317 0.000 1.487 55 Y CB -0.973 37.642 38.460 0.257 0.000 1.365 55 Y HN 0.445 nan 8.280 nan 0.000 0.642 56 T N -2.538 112.406 114.554 0.649 0.000 2.770 56 T HA -0.030 4.320 4.350 0.000 0.000 0.263 56 T C 0.762 175.673 174.700 0.351 0.000 1.039 56 T CA 0.637 63.058 62.100 0.535 0.000 1.142 56 T CB -0.850 68.267 68.868 0.414 0.000 0.868 56 T HN 0.547 nan 8.240 nan 0.000 0.435 57 S N 1.856 117.715 115.700 0.265 0.000 2.576 57 S HA 0.185 4.655 4.470 0.000 0.000 0.272 57 S C 0.126 174.846 174.600 0.201 0.000 1.352 57 S CA -0.842 57.456 58.200 0.163 0.000 1.021 57 S CB 0.236 63.485 63.200 0.082 0.000 0.887 57 S HN 0.404 nan 8.310 nan 0.000 0.542 58 E N 2.540 122.792 120.200 0.086 0.000 2.508 58 E HA 0.077 4.427 4.350 0.000 0.000 0.266 58 E C -1.713 174.845 176.600 -0.070 0.000 1.010 58 E CA -0.953 55.441 56.400 -0.011 0.000 0.955 58 E CB -0.219 29.449 29.700 -0.053 0.000 0.946 58 E HN 0.505 nan 8.360 nan 0.000 0.454 59 P HA 0.089 nan 4.420 nan 0.000 0.273 59 P C 0.092 177.295 177.300 -0.162 0.000 1.250 59 P CA -0.154 62.755 63.100 -0.320 0.000 0.793 59 P CB 0.648 31.932 31.700 -0.694 0.000 1.011 60 S N -0.619 115.019 115.700 -0.102 0.000 2.458 60 S HA 0.050 4.520 4.470 0.000 0.000 0.223 60 S C 0.588 175.136 174.600 -0.087 0.000 1.019 60 S CA 0.441 58.613 58.200 -0.047 0.000 0.937 60 S CB -0.364 62.853 63.200 0.029 0.000 0.788 60 S HN 0.575 nan 8.310 nan 0.000 0.511 61 N N 0.281 118.890 118.700 -0.151 0.000 2.396 61 N HA 0.213 4.953 4.740 0.000 0.000 0.275 61 N C -2.711 172.652 175.510 -0.246 0.000 1.218 61 N CA -1.574 51.367 53.050 -0.181 0.000 0.812 61 N CB 2.083 40.434 38.487 -0.226 0.000 1.592 61 N HN -0.124 nan 8.380 nan 0.000 0.480 62 P HA -0.146 nan 4.420 nan 0.000 0.223 62 P C 0.562 177.680 177.300 -0.304 0.000 1.151 62 P CA 1.320 64.281 63.100 -0.232 0.000 0.787 62 P CB 0.542 32.137 31.700 -0.175 0.000 0.788 63 Q N 0.390 119.938 119.800 -0.421 0.000 2.046 63 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 63 Q C 2.172 177.577 176.000 -0.992 0.000 0.975 63 Q CA 1.200 56.531 55.803 -0.786 0.000 0.836 63 Q CB -0.282 27.841 28.738 -1.025 0.000 0.896 63 Q HN 0.465 nan 8.270 nan 0.000 0.428 64 E N 0.533 120.372 120.200 -0.601 0.000 2.265 64 E HA -0.141 4.210 4.350 0.000 0.000 0.196 64 E C 1.807 178.353 176.600 -0.091 0.000 0.996 64 E CA 0.729 56.994 56.400 -0.224 0.000 0.832 64 E CB -0.016 29.640 29.700 -0.073 0.000 0.756 64 E HN 0.297 nan 8.360 nan 0.000 0.491 65 A N 1.819 124.551 122.820 -0.146 0.000 1.897 65 A HA -0.153 4.167 4.320 0.000 0.000 0.215 65 A C 1.878 179.544 177.584 0.136 0.000 1.181 65 A CA 1.009 53.109 52.037 0.107 0.000 0.620 65 A CB -0.234 18.767 19.000 0.002 0.000 0.821 65 A HN 0.107 nan 8.150 nan 0.000 0.443 66 N N -0.415 118.260 118.700 -0.042 0.000 2.084 66 N HA -0.178 4.562 4.740 0.000 0.000 0.190 66 N C 1.474 177.114 175.510 0.216 0.000 1.030 66 N CA 1.447 54.518 53.050 0.036 0.000 0.849 66 N CB -0.526 37.925 38.487 -0.060 0.000 1.012 66 N HN 0.673 nan 8.380 nan 0.000 0.423 67 W N 2.106 123.477 121.300 0.119 0.000 2.321 67 W HA -0.065 4.595 4.660 0.000 0.000 0.306 67 W C 2.039 178.678 176.519 0.201 0.000 1.217 67 W CA 0.563 57.985 57.345 0.129 0.000 1.257 67 W CB -1.342 28.178 29.460 0.101 0.000 1.145 67 W HN 0.160 nan 8.180 nan 0.000 0.509 68 N N 0.060 119.024 118.700 0.440 0.000 2.058 68 N HA -0.203 4.537 4.740 0.000 0.000 0.191 68 N C 1.739 177.612 175.510 0.606 0.000 1.037 68 N CA 1.812 55.135 53.050 0.456 0.000 0.848 68 N CB -1.048 37.617 38.487 0.297 0.000 1.021 68 N HN 0.312 nan 8.380 nan 0.000 0.422 69 Q N 0.860 120.923 119.800 0.438 0.000 2.030 69 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 69 Q C 1.945 178.151 176.000 0.344 0.000 0.986 69 Q CA 1.701 57.712 55.803 0.345 0.000 0.843 69 Q CB 0.002 28.878 28.738 0.230 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.797 119.205 119.800 0.337 0.000 2.112 70 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 70 Q C 2.153 178.387 176.000 0.391 0.000 0.987 70 Q CA 1.865 57.869 55.803 0.335 0.000 0.858 70 Q CB -0.361 28.579 28.738 0.337 0.000 0.905 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 T N 1.112 115.931 114.554 0.442 0.000 2.684 71 T HA -0.170 4.181 4.350 0.000 0.000 0.267 71 T C 1.383 176.309 174.700 0.376 0.000 1.036 71 T CA 1.269 63.634 62.100 0.442 0.000 1.148 71 T CB -0.417 68.742 68.868 0.486 0.000 0.863 71 T HN 0.257 nan 8.240 nan 0.000 0.436 72 F N 2.641 122.688 119.950 0.161 0.000 2.216 72 F HA -0.133 4.394 4.527 0.000 0.000 0.300 72 F C 2.031 177.717 175.800 -0.191 0.000 1.085 72 F CA 1.019 58.819 58.000 -0.333 0.000 1.326 72 F CB -0.252 38.289 39.000 -0.765 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.660 118.112 118.700 0.119 0.000 2.171 73 N HA -0.216 4.524 4.740 0.000 0.000 0.184 73 N C 1.767 177.237 175.510 -0.066 0.000 1.021 73 N CA 1.433 54.492 53.050 0.015 0.000 0.854 73 N CB -1.136 37.422 38.487 0.118 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.072 122.302 120.300 -0.115 0.000 2.128 74 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 74 Y C 2.106 177.881 175.900 -0.208 0.000 1.154 74 Y CA 1.364 59.340 58.100 -0.207 0.000 1.149 74 Y CB -0.550 37.700 38.460 -0.351 0.000 0.976 74 Y HN -0.045 nan 8.280 nan 0.000 0.505 75 L N -0.479 120.613 121.223 -0.219 0.000 1.994 75 L HA -0.262 4.078 4.340 0.000 0.000 0.208 75 L C 2.672 179.274 176.870 -0.447 0.000 1.071 75 L CA 1.507 56.109 54.840 -0.397 0.000 0.745 75 L CB -0.922 40.919 42.059 -0.364 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.201 121.068 121.223 -0.593 0.000 2.051 76 L HA -0.305 4.035 4.340 0.000 0.000 0.214 76 L C 2.952 179.603 176.870 -0.365 0.000 1.076 76 L CA 2.126 56.643 54.840 -0.539 0.000 0.758 76 L CB -0.355 41.371 42.059 -0.554 0.000 0.890 76 L HN 0.525 nan 8.230 nan 0.000 0.433 77 S N -1.617 113.861 115.700 -0.370 0.000 2.402 77 S HA -0.297 4.173 4.470 0.000 0.000 0.233 77 S C 1.590 175.916 174.600 -0.456 0.000 1.030 77 S CA 1.768 59.736 58.200 -0.386 0.000 1.003 77 S CB -0.763 62.160 63.200 -0.462 0.000 0.813 77 S HN 0.624 nan 8.310 nan 0.000 0.477 78 H N 0.462 119.293 119.070 -0.398 0.000 2.470 78 H HA 0.316 4.872 4.556 0.000 0.000 0.289 78 H C 0.317 175.475 175.328 -0.284 0.000 1.033 78 H CA 0.530 56.358 56.048 -0.366 0.000 1.331 78 H CB -0.045 29.416 29.762 -0.501 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.464 121.925 120.570 -0.181 0.000 2.671 79 I HA 0.009 4.179 4.170 0.000 0.000 0.285 79 I C 1.340 177.376 176.117 -0.134 0.000 1.148 79 I CA 1.156 62.357 61.300 -0.165 0.000 1.386 79 I CB -0.022 37.864 38.000 -0.191 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.660 113.398 108.800 -0.105 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 0.398 175.258 174.900 -0.067 0.000 1.035 80 G CA 0.151 45.202 45.100 -0.083 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.341 116.999 115.700 -0.070 0.000 2.603 81 S HA 0.567 5.037 4.470 0.000 0.000 0.268 81 S C -0.514 174.059 174.600 -0.045 0.000 1.317 81 S CA -0.032 58.141 58.200 -0.046 0.000 1.012 81 S CB 1.657 64.839 63.200 -0.030 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 0.663 177.946 177.300 -0.028 0.000 1.150 82 P CA 0.835 63.922 63.100 -0.022 0.000 0.814 82 P CB 0.003 31.700 31.700 -0.004 0.000 0.787 83 N N -0.447 118.240 118.700 -0.022 0.000 2.467 83 N HA 0.029 4.769 4.740 0.000 0.000 0.184 83 N C 1.558 176.987 175.510 -0.136 0.000 1.106 83 N CA 0.679 53.709 53.050 -0.033 0.000 0.892 83 N CB -0.272 38.241 38.487 0.044 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.411 124.137 122.820 -0.157 0.000 1.927 84 A HA -0.161 4.159 4.320 0.000 0.000 0.220 84 A C 2.306 179.744 177.584 -0.243 0.000 1.185 84 A CA 2.088 53.980 52.037 -0.242 0.000 0.639 84 A CB -0.580 18.307 19.000 -0.188 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.784 121.942 122.820 -0.156 0.000 2.123 85 A HA -0.032 4.288 4.320 0.000 0.000 0.214 85 A C 1.747 179.257 177.584 -0.123 0.000 1.152 85 A CA 1.061 53.017 52.037 -0.135 0.000 0.728 85 A CB -0.403 18.545 19.000 -0.088 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.100 118.535 118.700 -0.109 0.000 2.396 86 N HA -0.035 4.705 4.740 0.000 0.000 0.180 86 N C 1.445 176.883 175.510 -0.121 0.000 1.028 86 N CA 1.074 54.098 53.050 -0.044 0.000 0.893 86 N CB -0.272 38.240 38.487 0.040 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.868 118.492 119.600 -0.400 0.000 2.558 87 M HA 0.102 4.582 4.480 0.000 0.000 0.255 87 M C 0.853 176.962 176.300 -0.318 0.000 1.113 87 M CA 0.541 55.415 55.300 -0.709 0.000 1.097 87 M CB 0.323 32.253 32.600 -1.116 0.000 1.426 87 M HN 0.200 nan 8.290 nan 0.000 0.488 88 G N 1.459 110.117 108.800 -0.236 0.000 2.138 88 G HA2 -0.172 3.788 3.960 0.000 0.000 0.193 88 G HA3 -0.172 3.788 3.960 0.000 0.000 0.193 88 G C -0.206 174.557 174.900 -0.228 0.000 0.998 88 G CA -0.495 44.505 45.100 -0.167 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.330 122.383 121.223 -0.283 0.000 2.322 89 L HA 0.837 5.177 4.340 0.000 0.000 0.279 89 L C 0.632 177.387 176.870 -0.193 0.000 1.036 89 L CA 0.159 54.836 54.840 -0.272 0.000 0.807 89 L CB 2.010 43.858 42.059 -0.352 0.000 1.226 89 L HN 0.523 nan 8.230 nan 0.000 0.433 90 T N 0.664 115.124 114.554 -0.157 0.000 2.893 90 T HA 0.397 4.747 4.350 0.000 0.000 0.337 90 T C -2.998 171.651 174.700 -0.084 0.000 1.587 90 T CA -1.429 60.604 62.100 -0.113 0.000 1.066 90 T CB 1.874 70.694 68.868 -0.079 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 -0.971 176.333 177.300 0.007 0.000 1.238 91 P CA -0.481 62.599 63.100 -0.033 0.000 0.794 91 P CB 0.937 32.616 31.700 -0.035 0.000 0.955 92 V N 0.603 120.549 119.914 0.053 0.000 3.012 92 V HA 0.539 4.659 4.120 0.000 0.000 0.307 92 V C -0.392 175.750 176.094 0.081 0.000 1.166 92 V CA -0.668 61.681 62.300 0.081 0.000 0.974 92 V CB 2.144 34.081 31.823 0.190 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.494 116.140 115.700 -0.090 0.000 2.648 93 S HA 1.021 5.491 4.470 0.000 0.000 0.305 93 S C 0.185 174.147 174.600 -1.063 0.000 1.094 93 S CA -0.005 57.960 58.200 -0.392 0.000 0.983 93 S CB 1.978 65.041 63.200 -0.227 0.000 1.101 93 S HN 1.596 nan 8.310 nan 0.000 0.514 94 G N 0.162 107.811 108.800 -1.919 0.000 2.342 94 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 94 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 94 G C -2.417 171.378 174.900 -1.842 0.000 1.313 94 G CA -0.715 42.950 45.100 -2.392 0.000 0.830 94 G HN 0.472 nan 8.290 nan 0.000 0.506 95 Y N 0.069 119.935 120.300 -0.723 0.000 2.496 95 Y HA 0.644 5.194 4.550 0.000 0.000 0.331 95 Y C 0.528 176.417 175.900 -0.019 0.000 1.140 95 Y CA -0.980 56.957 58.100 -0.271 0.000 1.166 95 Y CB 1.973 40.166 38.460 -0.445 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.521 121.262 118.700 0.068 0.000 2.504 96 N HA 0.392 5.132 4.740 0.000 0.000 0.280 96 N C -1.629 173.600 175.510 -0.470 0.000 1.052 96 N CA -0.348 52.635 53.050 -0.111 0.000 0.887 96 N CB 1.650 40.141 38.487 0.006 0.000 1.323 96 N HN 0.484 nan 8.380 nan 0.000 0.509 97 L N 2.214 123.090 121.223 -0.579 0.000 2.360 97 L HA 0.653 4.993 4.340 0.000 0.000 0.271 97 L C -0.707 175.789 176.870 -0.624 0.000 1.057 97 L CA -0.522 53.991 54.840 -0.545 0.000 0.803 97 L CB 0.668 42.275 42.059 -0.754 0.000 1.207 97 L HN 0.314 nan 8.230 nan 0.000 0.445 98 F N -0.320 119.732 119.950 0.169 0.000 2.662 98 F HA 0.458 4.985 4.527 0.000 0.000 0.312 98 F C 0.779 176.753 175.800 0.290 0.000 1.113 98 F CA -0.839 57.306 58.000 0.242 0.000 0.951 98 F CB 1.740 40.836 39.000 0.160 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.032 120.717 120.500 0.414 0.000 2.265 99 R HA 0.136 4.476 4.340 0.000 0.000 0.194 99 R C -0.440 175.938 176.300 0.130 0.000 0.931 99 R CA 0.416 56.636 56.100 0.201 0.000 1.032 99 R CB 0.411 30.762 30.300 0.085 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.365 119.893 120.200 0.096 0.000 2.416 100 E HA 0.609 4.959 4.350 0.000 0.000 0.273 100 E C -1.362 175.054 176.600 -0.306 0.000 0.935 100 E CA -1.014 55.348 56.400 -0.063 0.000 0.784 100 E CB 1.406 31.060 29.700 -0.077 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.902 123.379 122.820 -0.572 0.000 2.386 101 A HA 0.544 4.864 4.320 0.000 0.000 0.246 101 A C -0.301 176.717 177.584 -0.944 0.000 1.089 101 A CA -0.297 50.868 52.037 -1.453 0.000 0.790 101 A CB 0.552 18.964 19.000 -0.981 0.000 1.042 101 A HN 0.379 nan 8.150 nan 0.000 0.497 102 V N 1.526 120.850 119.914 -0.984 0.000 3.077 102 V HA 0.375 4.496 4.120 0.000 0.000 0.299 102 V C -2.565 173.549 176.094 0.032 0.000 1.276 102 V CA -1.117 60.957 62.300 -0.378 0.000 0.993 102 V CB 2.183 33.645 31.823 -0.602 0.000 1.076 102 V HN 0.903 nan 8.190 nan 0.000 0.434 103 P HA 0.154 nan 4.420 nan 0.000 0.266 103 P C -0.819 176.542 177.300 0.101 0.000 1.195 103 P CA -0.090 63.039 63.100 0.048 0.000 0.768 103 P CB 0.389 32.077 31.700 -0.020 0.000 0.838 104 D N 3.500 123.868 120.400 -0.054 0.000 2.443 104 D HA 0.087 4.727 4.640 0.000 0.000 0.239 104 D C -1.741 174.187 176.300 -0.619 0.000 1.136 104 D CA -0.738 53.003 54.000 -0.432 0.000 0.879 104 D CB -0.559 39.947 40.800 -0.490 0.000 1.195 104 D HN 0.324 nan 8.370 nan 0.000 0.443 105 P HA -0.012 nan 4.420 nan 0.000 0.274 105 P C 0.496 177.212 177.300 -0.973 0.000 1.231 105 P CA -0.300 62.101 63.100 -1.164 0.000 0.790 105 P CB 0.374 30.571 31.700 -2.505 0.000 0.951 106 Y N 1.065 120.996 120.300 -0.615 0.000 2.333 106 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 106 Y C 1.901 177.631 175.900 -0.282 0.000 1.144 106 Y CA 0.537 58.426 58.100 -0.352 0.000 1.228 106 Y CB -1.417 36.965 38.460 -0.131 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.651 124.516 121.300 -0.726 0.000 3.204 107 W HA 0.141 4.801 4.660 0.000 0.000 0.249 107 W C 1.507 177.770 176.519 -0.427 0.000 1.322 107 W CA 0.338 57.365 57.345 -0.529 0.000 1.593 107 W CB -0.576 28.554 29.460 -0.550 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.405 121.358 120.400 -0.744 0.000 2.144 108 K HA -0.268 4.052 4.320 0.000 0.000 0.209 108 K C 0.914 177.250 176.600 -0.440 0.000 1.047 108 K CA 2.373 58.042 56.287 -1.030 0.000 0.927 108 K CB -0.591 30.990 32.500 -1.532 0.000 0.716 108 K HN -0.075 nan 8.250 nan 0.000 0.454 109 D N 0.079 120.315 120.400 -0.273 0.000 2.339 109 D HA 0.073 4.713 4.640 0.000 0.000 0.217 109 D C 1.685 177.916 176.300 -0.116 0.000 1.050 109 D CA 0.579 54.493 54.000 -0.144 0.000 0.856 109 D CB 0.199 40.935 40.800 -0.107 0.000 0.922 109 D HN 0.447 nan 8.370 nan 0.000 0.518 110 M N 0.342 119.859 119.600 -0.138 0.000 2.394 110 M HA 0.041 4.521 4.480 0.000 0.000 0.266 110 M C 1.281 177.176 176.300 -0.677 0.000 1.098 110 M CA 0.441 55.553 55.300 -0.313 0.000 1.149 110 M CB -0.102 32.344 32.600 -0.257 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.309 119.973 119.914 -0.416 0.000 3.083 111 V HA 0.362 4.482 4.120 0.000 0.000 0.306 111 V C 0.113 176.159 176.094 -0.081 0.000 1.077 111 V CA -1.097 60.962 62.300 -0.401 0.000 1.073 111 V CB 0.736 32.558 31.823 -0.002 0.000 1.081 111 V HN 0.197 nan 8.190 nan 0.000 0.474 112 L N 3.033 124.286 121.223 0.050 0.000 2.319 112 L HA 0.549 4.889 4.340 0.000 0.000 0.280 112 L C 1.436 178.393 176.870 0.146 0.000 1.099 112 L CA 0.509 55.417 54.840 0.114 0.000 0.828 112 L CB 0.570 42.714 42.059 0.142 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.941 111.826 108.800 0.142 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 0.110 175.142 174.900 0.220 0.000 1.010 113 G CA -0.117 45.083 45.100 0.166 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.736 121.731 119.950 0.074 0.000 2.629 114 F HA 0.461 4.988 4.527 0.000 0.000 0.369 114 F C 1.052 176.887 175.800 0.058 0.000 1.125 114 F CA 0.737 58.776 58.000 0.065 0.000 1.330 114 F CB 0.481 39.456 39.000 -0.042 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.483 123.672 120.500 -0.519 0.000 2.709 115 R HA 0.390 4.730 4.340 0.000 0.000 0.270 115 R C -1.815 174.257 176.300 -0.379 0.000 1.038 115 R CA -1.329 54.612 56.100 -0.265 0.000 0.872 115 R CB 0.914 31.173 30.300 -0.068 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.680 121.991 120.400 -0.148 0.000 2.218 116 K HA 0.317 4.637 4.320 0.000 0.000 0.276 116 K C -0.174 176.402 176.600 -0.040 0.000 1.022 116 K CA -0.517 55.730 56.287 -0.065 0.000 0.946 116 K CB 0.748 33.249 32.500 0.002 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.715 122.924 121.223 -0.024 0.000 2.436 117 L HA 0.155 4.495 4.340 0.000 0.000 0.265 117 L C 1.143 178.027 176.870 0.025 0.000 1.168 117 L CA -0.459 54.401 54.840 0.033 0.000 0.815 117 L CB 0.733 42.848 42.059 0.093 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.347 113.230 114.554 0.040 0.000 2.847 118 T HA 0.296 4.646 4.350 0.000 0.000 0.279 118 T C -1.924 172.819 174.700 0.072 0.000 0.984 118 T CA -1.672 60.455 62.100 0.044 0.000 0.988 118 T CB 1.507 70.391 68.868 0.026 0.000 1.040 118 T HN 0.339 nan 8.240 nan 0.000 0.528 119 P HA 0.011 nan 4.420 nan 0.000 0.215 119 P C 1.776 179.120 177.300 0.074 0.000 1.157 119 P CA 0.935 64.081 63.100 0.076 0.000 0.863 119 P CB 0.054 31.790 31.700 0.060 0.000 0.787 120 R N 0.020 120.552 120.500 0.053 0.000 2.103 120 R HA -0.172 4.168 4.340 0.000 0.000 0.242 120 R C 2.229 178.564 176.300 0.058 0.000 1.142 120 R CA 1.496 57.620 56.100 0.040 0.000 0.960 120 R CB -0.592 29.722 30.300 0.024 0.000 0.858 120 R HN 0.380 nan 8.270 nan 0.000 0.439 121 E N 0.563 120.820 120.200 0.096 0.000 2.031 121 E HA -0.185 4.165 4.350 0.000 0.000 0.193 121 E C 2.121 178.877 176.600 0.261 0.000 0.994 121 E CA 1.029 57.534 56.400 0.176 0.000 0.800 121 E CB -0.159 29.667 29.700 0.209 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.400 122.759 121.223 0.226 0.000 2.187 122 L HA -0.200 4.140 4.340 0.000 0.000 0.213 122 L C 1.791 178.798 176.870 0.228 0.000 1.100 122 L CA 0.733 55.737 54.840 0.273 0.000 0.765 122 L CB -0.295 41.874 42.059 0.183 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.336 120.133 120.400 0.115 0.000 2.264 123 D HA -0.164 4.476 4.640 0.000 0.000 0.208 123 D C 2.233 178.511 176.300 -0.037 0.000 0.966 123 D CA 1.093 55.122 54.000 0.047 0.000 0.864 123 D CB -0.021 40.789 40.800 0.018 0.000 0.933 123 D HN 0.378 nan 8.370 nan 0.000 0.499 124 M N -0.554 118.968 119.600 -0.131 0.000 2.213 124 M HA -0.094 4.386 4.480 0.000 0.000 0.263 124 M C 0.053 175.941 176.300 -0.687 0.000 1.062 124 M CA 0.999 55.968 55.300 -0.552 0.000 1.105 124 M CB 0.004 31.966 32.600 -1.063 0.000 1.385 124 M HN -0.140 nan 8.290 nan 0.000 0.417 125 F N -0.452 119.476 119.950 -0.036 0.000 2.307 125 F HA 0.321 4.848 4.527 0.000 0.000 0.369 125 F C -1.833 174.033 175.800 0.109 0.000 1.076 125 F CA -2.648 55.360 58.000 0.012 0.000 1.149 125 F CB -0.134 38.837 39.000 -0.048 0.000 1.410 125 F HN -0.140 nan 8.300 nan 0.000 0.481 126 P HA -0.179 nan 4.420 nan 0.000 0.217 126 P C 1.214 178.597 177.300 0.139 0.000 1.148 126 P CA 1.308 64.476 63.100 0.113 0.000 0.828 126 P CB 0.431 32.159 31.700 0.047 0.000 0.783 127 D N -2.032 118.492 120.400 0.206 0.000 2.137 127 D HA -0.056 4.584 4.640 0.000 0.000 0.202 127 D C 0.547 176.787 176.300 -0.099 0.000 0.970 127 D CA 0.469 54.445 54.000 -0.040 0.000 0.837 127 D CB -0.595 40.038 40.800 -0.277 0.000 0.981 127 D HN 0.070 nan 8.370 nan 0.000 0.475 128 Y N 0.051 120.409 120.300 0.097 0.000 2.641 128 Y HA 0.061 4.611 4.550 0.000 0.000 0.351 128 Y C 1.825 177.796 175.900 0.119 0.000 1.269 128 Y CA 0.477 58.637 58.100 0.100 0.000 1.485 128 Y CB 0.370 38.866 38.460 0.059 0.000 1.364 128 Y HN -0.155 nan 8.280 nan 0.000 0.651 129 R N 0.033 120.701 120.500 0.280 0.000 2.526 129 R HA 0.133 4.473 4.340 0.000 0.000 0.346 129 R C -1.490 174.994 176.300 0.307 0.000 0.926 129 R CA -0.211 56.026 56.100 0.228 0.000 1.147 129 R CB 0.410 30.809 30.300 0.165 0.000 1.629 129 R HN 0.753 nan 8.270 nan 0.000 0.516 130 Y N -0.774 119.637 120.300 0.184 0.000 2.521 130 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 130 Y C -1.134 174.902 175.900 0.226 0.000 1.176 130 Y CA -0.538 57.666 58.100 0.175 0.000 1.079 130 Y CB 1.578 40.114 38.460 0.127 0.000 1.341 130 Y HN 0.129 nan 8.280 nan 0.000 0.456 131 G N 1.952 110.500 108.800 -0.421 0.000 2.430 131 G HA2 0.453 4.413 3.960 0.000 0.000 0.300 131 G HA3 0.453 4.413 3.960 0.000 0.000 0.300 131 G C -2.346 172.439 174.900 -0.193 0.000 1.330 131 G CA -0.851 44.103 45.100 -0.244 0.000 0.813 131 G HN 0.534 nan 8.290 nan 0.000 0.487 132 W N -1.172 120.111 121.300 -0.027 0.000 2.929 132 W HA 0.835 5.495 4.660 0.000 0.000 0.345 132 W C -1.280 175.167 176.519 -0.120 0.000 1.151 132 W CA -1.701 55.527 57.345 -0.195 0.000 1.111 132 W CB 1.524 30.854 29.460 -0.217 0.000 1.449 132 W HN 0.477 nan 8.180 nan 0.000 0.572 133 F N 2.196 122.046 119.950 -0.168 0.000 2.581 133 F HA 0.516 5.043 4.527 0.000 0.000 0.311 133 F C -0.865 174.802 175.800 -0.221 0.000 1.113 133 F CA -0.700 57.153 58.000 -0.246 0.000 0.935 133 F CB 1.393 40.222 39.000 -0.285 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.934 119.210 118.700 -0.707 0.000 3.322 134 N HA 0.444 5.185 4.740 0.000 0.000 0.233 134 N C -1.962 173.348 175.510 -0.334 0.000 1.399 134 N CA -1.055 51.892 53.050 -0.172 0.000 0.894 134 N CB 1.938 40.549 38.487 0.206 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.998 113.547 114.554 -0.015 0.000 2.918 135 T HA 0.773 5.123 4.350 0.000 0.000 0.286 135 T C -0.598 174.198 174.700 0.159 0.000 1.026 135 T CA -0.009 62.108 62.100 0.028 0.000 1.031 135 T CB 1.368 70.271 68.868 0.058 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.498 118.321 115.700 0.206 0.000 3.287 136 S HA 0.751 5.221 4.470 0.000 0.000 0.324 136 S C -1.916 172.774 174.600 0.150 0.000 1.205 136 S CA -0.797 57.553 58.200 0.250 0.000 1.020 136 S CB 0.391 63.749 63.200 0.263 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.573 122.872 121.223 0.128 0.000 2.388 137 L HA 0.642 4.982 4.340 0.000 0.000 0.264 137 L C -1.001 175.875 176.870 0.011 0.000 0.998 137 L CA -0.755 54.086 54.840 0.001 0.000 0.817 137 L CB 1.881 43.857 42.059 -0.137 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.079 123.624 120.570 -0.043 0.000 2.359 138 I HA 0.323 4.493 4.170 0.000 0.000 0.294 138 I C -1.002 175.045 176.117 -0.117 0.000 0.987 138 I CA -0.590 60.674 61.300 -0.060 0.000 1.225 138 I CB 1.982 39.948 38.000 -0.057 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.417 128.564 121.223 -0.126 0.000 2.427 139 L HA 0.370 4.710 4.340 0.000 0.000 0.264 139 L C -0.361 176.411 176.870 -0.165 0.000 0.989 139 L CA -0.309 54.402 54.840 -0.215 0.000 0.865 139 L CB 1.426 43.334 42.059 -0.252 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.955 123.072 120.200 -0.138 0.000 2.290 140 E HA 0.398 4.748 4.350 0.000 0.000 0.277 140 E C 1.044 177.627 176.600 -0.028 0.000 1.035 140 E CA 0.507 56.857 56.400 -0.083 0.000 0.873 140 E CB 1.196 30.853 29.700 -0.072 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.126 113.910 108.800 -0.026 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 45.858 45.100 0.017 0.000 0.799 141 G HN 0.542 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.325 120.500 -0.001 0.000 2.122 142 R HA -0.109 4.231 4.340 0.000 0.000 0.236 142 R C 2.547 178.876 176.300 0.048 0.000 1.129 142 R CA 2.205 58.308 56.100 0.004 0.000 0.925 142 R CB -1.182 29.093 30.300 -0.042 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.104 119.320 120.400 0.040 0.000 2.020 143 K HA -0.238 4.082 4.320 0.000 0.000 0.212 143 K C 2.220 178.926 176.600 0.176 0.000 1.050 143 K CA 1.936 58.268 56.287 0.075 0.000 0.929 143 K CB -0.496 32.021 32.500 0.028 0.000 0.714 143 K HN 0.174 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.863 120.300 -0.005 0.000 2.165 144 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 144 Y C 1.795 177.781 175.900 0.144 0.000 1.155 144 Y CA 1.345 59.464 58.100 0.031 0.000 1.164 144 Y CB -0.417 38.007 38.460 -0.060 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.269 121.026 121.223 0.120 0.000 2.012 145 L HA -0.308 4.032 4.340 0.000 0.000 0.210 145 L C 2.534 179.443 176.870 0.065 0.000 1.073 145 L CA 1.957 56.819 54.840 0.037 0.000 0.748 145 L CB -0.657 41.446 42.059 0.075 0.000 0.891 145 L HN 0.308 nan 8.230 nan 0.000 0.431 146 Q N -1.347 118.507 119.800 0.091 0.000 2.124 146 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 146 Q C 1.982 178.033 176.000 0.085 0.000 0.977 146 Q CA 1.909 57.749 55.803 0.062 0.000 0.850 146 Q CB -0.446 28.327 28.738 0.059 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.984 123.262 121.300 -0.036 0.000 2.332 147 W HA -0.175 4.485 4.660 0.000 0.000 0.321 147 W C 1.853 178.330 176.519 -0.071 0.000 1.219 147 W CA 1.349 58.673 57.345 -0.034 0.000 1.277 147 W CB -0.422 29.055 29.460 0.029 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.177 121.130 121.223 0.139 0.000 2.021 148 L HA -0.343 3.998 4.340 0.000 0.000 0.215 148 L C 2.446 179.244 176.870 -0.121 0.000 1.074 148 L CA 2.131 56.930 54.840 -0.069 0.000 0.760 148 L CB -1.345 40.633 42.059 -0.136 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.121 113.403 114.554 -0.050 0.000 2.652 149 T HA -0.282 4.068 4.350 0.000 0.000 0.267 149 T C 1.763 176.322 174.700 -0.235 0.000 1.039 149 T CA 1.781 63.839 62.100 -0.069 0.000 1.153 149 T CB -0.186 68.614 68.868 -0.113 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.398 120.436 120.200 -0.269 0.000 2.058 150 E HA -0.233 4.117 4.350 0.000 0.000 0.194 150 E C 2.433 178.827 176.600 -0.342 0.000 0.997 150 E CA 1.081 57.301 56.400 -0.301 0.000 0.801 150 E CB 0.033 29.570 29.700 -0.272 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.472 120.684 120.500 -0.479 0.000 2.097 151 R HA -0.120 4.220 4.340 0.000 0.000 0.236 151 R C 2.471 178.599 176.300 -0.287 0.000 1.135 151 R CA 1.415 57.234 56.100 -0.469 0.000 0.934 151 R CB -0.919 28.953 30.300 -0.714 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.433 120.668 121.223 -0.203 0.000 2.042 152 L HA -0.229 4.111 4.340 0.000 0.000 0.210 152 L C 2.233 179.025 176.870 -0.130 0.000 1.076 152 L CA 1.804 56.571 54.840 -0.122 0.000 0.749 152 L CB -0.711 41.415 42.059 0.112 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.295 114.151 114.554 -0.180 0.000 2.684 153 T HA -0.230 4.120 4.350 0.000 0.000 0.267 153 T C 1.663 176.258 174.700 -0.175 0.000 1.036 153 T CA 1.823 63.789 62.100 -0.224 0.000 1.148 153 T CB -0.289 68.372 68.868 -0.345 0.000 0.863 153 T HN 0.604 nan 8.240 nan 0.000 0.436 154 E N 0.834 120.926 120.200 -0.181 0.000 2.265 154 E HA -0.114 4.237 4.350 0.000 0.000 0.196 154 E C 2.120 178.655 176.600 -0.109 0.000 0.996 154 E CA 0.670 56.989 56.400 -0.135 0.000 0.832 154 E CB -0.136 29.483 29.700 -0.135 0.000 0.756 154 E HN 0.232 nan 8.360 nan 0.000 0.491 155 R N 0.204 120.604 120.500 -0.166 0.000 2.307 155 R HA 0.028 4.368 4.340 0.000 0.000 0.199 155 R C 1.056 177.258 176.300 -0.164 0.000 1.000 155 R CA 0.854 56.829 56.100 -0.208 0.000 1.023 155 R CB 0.349 30.339 30.300 -0.516 0.000 0.908 155 R HN 0.505 nan 8.270 nan 0.000 0.473 156 G N 0.640 109.370 108.800 -0.117 0.000 2.131 156 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 156 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 156 G C 0.093 174.968 174.900 -0.042 0.000 0.990 156 G CA 0.104 45.173 45.100 -0.053 0.000 0.671 156 G HN 0.124 nan 8.290 nan 0.000 0.521 157 V N 0.582 120.466 119.914 -0.051 0.000 2.530 157 V HA 0.425 4.545 4.120 0.000 0.000 0.282 157 V C 0.912 177.099 176.094 0.155 0.000 1.048 157 V CA -0.382 61.935 62.300 0.028 0.000 0.997 157 V CB 1.407 33.243 31.823 0.021 0.000 0.987 157 V HN 0.315 nan 8.190 nan 0.000 0.477 158 K N 3.055 123.500 120.400 0.076 0.000 2.118 158 K HA 0.599 4.919 4.320 0.000 0.000 0.264 158 K C -1.288 175.280 176.600 -0.053 0.000 1.000 158 K CA -0.267 56.022 56.287 0.004 0.000 0.929 158 K CB 0.864 33.324 32.500 -0.067 0.000 1.021 158 K HN 0.466 nan 8.250 nan 0.000 0.463 159 F N 1.855 121.385 119.950 -0.699 0.000 2.547 159 F HA 0.447 4.974 4.527 0.000 0.000 0.316 159 F C -0.838 174.488 175.800 -0.791 0.000 1.121 159 F CA -0.811 56.901 58.000 -0.479 0.000 0.911 159 F CB 1.081 39.857 39.000 -0.374 0.000 1.179 159 F HN 0.278 nan 8.300 nan 0.000 0.443 160 F N 3.408 123.636 119.950 0.463 0.000 2.547 160 F HA 0.451 4.978 4.527 0.000 0.000 0.316 160 F C -0.622 175.432 175.800 0.423 0.000 1.121 160 F CA -1.128 57.072 58.000 0.333 0.000 0.911 160 F CB 1.573 40.703 39.000 0.218 0.000 1.179 160 F HN 0.114 nan 8.300 nan 0.000 0.443 161 L N 5.034 126.564 121.223 0.512 0.000 2.385 161 L HA 0.495 4.835 4.340 0.000 0.000 0.281 161 L C -0.156 176.804 176.870 0.150 0.000 1.106 161 L CA 0.135 55.222 54.840 0.412 0.000 0.856 161 L CB -0.640 41.582 42.059 0.271 0.000 1.186 161 L HN 0.832 nan 8.230 nan 0.000 0.453 162 R N 3.746 124.274 120.500 0.046 0.000 2.633 162 R HA 0.369 4.709 4.340 0.000 0.000 0.255 162 R C -1.628 174.614 176.300 -0.096 0.000 1.106 162 R CA -0.782 55.267 56.100 -0.085 0.000 0.959 162 R CB 0.893 31.042 30.300 -0.251 0.000 1.259 162 R HN 0.533 nan 8.270 nan 0.000 0.453 163 K N 3.366 123.706 120.400 -0.101 0.000 2.234 163 K HA 0.390 4.710 4.320 0.000 0.000 0.277 163 K C -1.022 175.543 176.600 -0.059 0.000 1.038 163 K CA -0.666 55.571 56.287 -0.085 0.000 0.888 163 K CB 1.631 34.076 32.500 -0.092 0.000 1.091 163 K HN 0.395 nan 8.250 nan 0.000 0.467 164 V N 4.689 124.598 119.914 -0.009 0.000 2.498 164 V HA 0.084 4.204 4.120 0.000 0.000 0.279 164 V C 0.690 176.810 176.094 0.043 0.000 1.048 164 V CA -0.260 62.066 62.300 0.043 0.000 0.967 164 V CB 1.465 33.363 31.823 0.126 0.000 0.988 164 V HN 0.879 nan 8.190 nan 0.000 0.473 165 E N 2.223 122.441 120.200 0.029 0.000 2.364 165 E HA 0.148 4.498 4.350 0.000 0.000 0.196 165 E C 0.440 177.050 176.600 0.018 0.000 0.990 165 E CA 0.514 56.919 56.400 0.008 0.000 0.886 165 E CB 0.700 30.387 29.700 -0.022 0.000 0.866 165 E HN 0.838 nan 8.360 nan 0.000 0.493 166 S N -1.072 114.668 115.700 0.066 0.000 2.622 166 S HA 0.234 4.704 4.470 0.000 0.000 0.275 166 S C -0.107 174.640 174.600 0.246 0.000 1.112 166 S CA -0.735 57.499 58.200 0.057 0.000 0.837 166 S CB -0.256 62.918 63.200 -0.043 0.000 1.082 166 S HN -0.132 nan 8.310 nan 0.000 0.456 167 F N 1.028 121.008 119.950 0.051 0.000 2.604 167 F HA 0.247 4.774 4.527 0.000 0.000 0.298 167 F C 2.305 178.033 175.800 -0.120 0.000 1.131 167 F CA 0.817 58.855 58.000 0.063 0.000 1.457 167 F CB -0.836 38.282 39.000 0.197 0.000 1.095 167 F HN 0.911 nan 8.300 nan 0.000 0.574 168 E N 0.771 120.828 120.200 -0.238 0.000 2.299 168 E HA -0.161 4.189 4.350 0.000 0.000 0.193 168 E C 2.099 178.405 176.600 -0.491 0.000 0.998 168 E CA 0.623 56.382 56.400 -1.068 0.000 0.851 168 E CB 0.094 29.134 29.700 -1.099 0.000 0.795 168 E HN 0.578 nan 8.360 nan 0.000 0.492 169 E N 0.098 120.172 120.200 -0.209 0.000 2.016 169 E HA -0.134 4.216 4.350 0.000 0.000 0.190 169 E C 2.069 178.632 176.600 -0.063 0.000 0.985 169 E CA 1.159 57.492 56.400 -0.112 0.000 0.802 169 E CB -0.071 29.599 29.700 -0.049 0.000 0.762 169 E HN 0.112 nan 8.360 nan 0.000 0.448 170 V N 1.237 121.155 119.914 0.006 0.000 2.469 170 V HA -0.241 3.879 4.120 0.000 0.000 0.251 170 V C 2.416 178.522 176.094 0.021 0.000 1.064 170 V CA 1.919 64.256 62.300 0.063 0.000 1.066 170 V CB -0.469 31.422 31.823 0.114 0.000 0.667 170 V HN 0.523 nan 8.190 nan 0.000 0.461 171 A N -0.567 122.240 122.820 -0.022 0.000 1.975 171 A HA -0.086 4.234 4.320 0.000 0.000 0.215 171 A C 2.294 179.864 177.584 -0.025 0.000 1.170 171 A CA 0.872 52.910 52.037 0.001 0.000 0.656 171 A CB -0.358 18.682 19.000 0.066 0.000 0.821 171 A HN 0.481 nan 8.150 nan 0.000 0.449 172 R N -0.473 119.975 120.500 -0.086 0.000 2.152 172 R HA -0.085 4.255 4.340 0.000 0.000 0.232 172 R C 1.929 178.212 176.300 -0.028 0.000 1.117 172 R CA 0.864 56.930 56.100 -0.057 0.000 0.981 172 R CB -0.409 29.839 30.300 -0.085 0.000 0.870 172 R HN 0.488 nan 8.270 nan 0.000 0.451 173 G N -0.657 108.130 108.800 -0.022 0.000 2.882 173 G HA2 0.101 4.061 3.960 0.000 0.000 0.206 173 G HA3 0.101 4.061 3.960 0.000 0.000 0.206 173 G C 0.864 175.767 174.900 0.006 0.000 1.155 173 G CA 0.588 45.685 45.100 -0.005 0.000 0.800 173 G HN 0.478 nan 8.290 nan 0.000 0.524 174 G N -1.359 107.446 108.800 0.008 0.000 2.253 174 G HA2 0.126 4.086 3.960 0.000 0.000 0.209 174 G HA3 0.126 4.086 3.960 0.000 0.000 0.209 174 G C 0.630 175.537 174.900 0.011 0.000 0.997 174 G CA 0.119 45.226 45.100 0.012 0.000 0.640 174 G HN 1.331 nan 8.290 nan 0.000 0.496 175 A N 0.609 123.432 122.820 0.006 0.000 2.520 175 A HA 0.490 4.810 4.320 0.000 0.000 0.245 175 A C 1.142 178.734 177.584 0.013 0.000 1.072 175 A CA 1.179 53.212 52.037 -0.006 0.000 0.761 175 A CB 0.223 19.203 19.000 -0.033 0.000 1.004 175 A HN 0.197 nan 8.150 nan 0.000 0.499 176 D N 0.854 121.261 120.400 0.011 0.000 2.213 176 D HA 0.117 4.757 4.640 0.000 0.000 0.205 176 D C 0.302 176.615 176.300 0.021 0.000 0.961 176 D CA 1.170 55.181 54.000 0.019 0.000 0.853 176 D CB 0.124 40.932 40.800 0.014 0.000 0.967 176 D HN 0.246 nan 8.370 nan 0.000 0.496 177 V N 0.745 120.674 119.914 0.024 0.000 2.962 177 V HA 0.421 4.541 4.120 0.000 0.000 0.313 177 V C -0.635 175.433 176.094 -0.043 0.000 1.099 177 V CA -0.846 61.467 62.300 0.021 0.000 0.971 177 V CB 3.014 34.905 31.823 0.113 0.000 1.028 177 V HN -0.107 nan 8.190 nan 0.000 0.430 178 I N 4.137 124.651 120.570 -0.093 0.000 2.498 178 I HA 0.491 4.661 4.170 0.000 0.000 0.290 178 I C -0.753 175.230 176.117 -0.223 0.000 1.032 178 I CA -0.515 60.674 61.300 -0.185 0.000 1.073 178 I CB 2.136 39.980 38.000 -0.259 0.000 1.251 178 I HN 0.376 nan 8.210 nan 0.000 0.426 179 I N 5.236 125.684 120.570 -0.204 0.000 2.287 179 I HA 0.148 4.318 4.170 0.000 0.000 0.290 179 I C 0.340 176.359 176.117 -0.163 0.000 1.069 179 I CA -0.182 61.016 61.300 -0.171 0.000 1.237 179 I CB 0.248 38.167 38.000 -0.135 0.000 1.418 179 I HN 0.576 nan 8.210 nan 0.000 0.481 180 N N 6.472 125.073 118.700 -0.165 0.000 2.399 180 N HA 0.143 4.883 4.740 0.000 0.000 0.259 180 N C -0.797 174.801 175.510 0.146 0.000 1.160 180 N CA -0.043 52.986 53.050 -0.035 0.000 0.946 180 N CB 0.708 39.231 38.487 0.059 0.000 1.156 180 N HN 0.631 nan 8.380 nan 0.000 0.489 181 C N 2.299 121.665 119.300 0.110 0.000 3.206 181 C HA 0.127 4.587 4.460 0.000 0.000 0.206 181 C C 1.469 176.560 174.990 0.169 0.000 1.836 181 C CA -0.672 58.448 59.018 0.169 0.000 1.382 181 C CB -1.059 26.734 27.740 0.089 0.000 2.405 181 C HN 0.700 nan 8.230 nan 0.000 0.516 182 T N -1.796 112.867 114.554 0.183 0.000 3.219 182 T HA 0.421 4.771 4.350 0.000 0.000 0.249 182 T C 1.349 176.206 174.700 0.262 0.000 1.099 182 T CA 0.757 62.979 62.100 0.204 0.000 0.988 182 T CB 0.093 69.068 68.868 0.179 0.000 0.999 182 T HN 1.038 nan 8.240 nan 0.000 0.550 183 G N 2.081 111.010 108.800 0.214 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 0.996 175.883 174.900 -0.022 0.000 1.301 183 G CA 1.245 46.431 45.100 0.143 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.851 116.899 119.914 -0.272 0.000 2.469 184 V HA -0.133 3.987 4.120 0.000 0.000 0.251 184 V C 2.242 178.248 176.094 -0.146 0.000 1.064 184 V CA 2.703 64.796 62.300 -0.346 0.000 1.066 184 V CB -0.796 30.588 31.823 -0.732 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.522 121.923 121.300 0.168 0.000 3.204 185 W HA 0.410 5.070 4.660 0.000 0.000 0.249 185 W C 2.348 178.868 176.519 0.002 0.000 1.322 185 W CA 0.262 57.672 57.345 0.108 0.000 1.593 185 W CB -0.866 28.654 29.460 0.100 0.000 1.122 185 W HN 0.430 nan 8.180 nan 0.000 0.710 186 A N 0.925 123.783 122.820 0.063 0.000 1.972 186 A HA -0.061 4.259 4.320 0.000 0.000 0.219 186 A C 2.411 179.943 177.584 -0.086 0.000 1.169 186 A CA 1.924 53.877 52.037 -0.139 0.000 0.635 186 A CB -1.128 17.392 19.000 -0.799 0.000 0.810 186 A HN 0.277 nan 8.150 nan 0.000 0.446 187 G N -0.466 108.306 108.800 -0.047 0.000 2.450 187 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 187 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 187 G C 1.468 176.373 174.900 0.008 0.000 1.130 187 G CA 1.228 46.324 45.100 -0.007 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.000 120.937 119.914 0.039 0.000 2.295 188 V HA -0.122 3.998 4.120 0.000 0.000 0.246 188 V C 2.846 178.940 176.094 -0.001 0.000 1.049 188 V CA 1.433 63.745 62.300 0.020 0.000 1.024 188 V CB -0.400 31.451 31.823 0.046 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.579 120.665 121.223 0.035 0.000 2.353 189 L HA -0.048 4.293 4.340 0.000 0.000 0.220 189 L C 1.088 177.821 176.870 -0.228 0.000 1.133 189 L CA 1.048 55.865 54.840 -0.039 0.000 0.798 189 L CB -0.196 42.014 42.059 0.252 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.395 119.345 119.800 -0.101 0.000 2.613 190 Q HA 0.228 4.568 4.340 0.000 0.000 0.231 190 Q C -2.749 173.239 176.000 -0.019 0.000 0.879 190 Q CA -1.233 54.516 55.803 -0.091 0.000 1.083 190 Q CB 1.472 30.153 28.738 -0.094 0.000 1.588 190 Q HN -0.188 nan 8.270 nan 0.000 0.500 191 P HA 0.090 nan 4.420 nan 0.000 0.266 191 P C -1.042 176.276 177.300 0.031 0.000 1.193 191 P CA 0.543 63.647 63.100 0.007 0.000 0.770 191 P CB 0.404 32.106 31.700 0.003 0.000 0.836 192 D N 2.737 123.166 120.400 0.048 0.000 2.362 192 D HA 0.109 4.749 4.640 0.000 0.000 0.232 192 D C -2.167 174.181 176.300 0.080 0.000 1.329 192 D CA -1.504 52.543 54.000 0.079 0.000 0.944 192 D CB 0.604 41.490 40.800 0.142 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.025 nan 4.420 nan 0.000 0.231 193 P C 1.575 178.915 177.300 0.067 0.000 1.158 193 P CA 0.274 63.412 63.100 0.062 0.000 0.763 193 P CB 0.464 32.191 31.700 0.046 0.000 0.805 194 L N -1.651 119.618 121.223 0.076 0.000 2.179 194 L HA -0.006 4.334 4.340 0.000 0.000 0.208 194 L C 1.240 178.163 176.870 0.088 0.000 1.096 194 L CA 0.172 55.057 54.840 0.075 0.000 0.779 194 L CB -0.458 41.645 42.059 0.074 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.905 122.196 121.223 0.113 0.000 2.367 195 L HA 0.207 4.547 4.340 0.000 0.000 0.275 195 L C -0.398 176.515 176.870 0.071 0.000 1.129 195 L CA 0.668 55.575 54.840 0.112 0.000 0.839 195 L CB 0.707 42.847 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 0.016 0.000 2.482 196 Q HA 0.462 4.802 4.340 0.000 0.000 0.286 196 Q C -2.640 173.225 176.000 -0.225 0.000 1.007 196 Q CA -1.762 54.004 55.803 -0.061 0.000 0.801 196 Q CB 2.634 31.358 28.738 -0.022 0.000 1.455 196 Q HN 0.439 nan 8.270 nan 0.000 0.398 197 P HA 0.067 nan 4.420 nan 0.000 0.276 197 P C -0.548 176.576 177.300 -0.294 0.000 1.235 197 P CA 0.021 62.688 63.100 -0.722 0.000 0.772 197 P CB 0.696 31.390 31.700 -1.677 0.000 0.871 198 G N 3.912 112.617 108.800 -0.160 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 0.191 174.988 174.900 -0.172 0.000 1.142 198 G CA -0.556 44.504 45.100 -0.066 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.298 121.805 120.500 0.012 0.000 2.585 199 R HA 0.396 4.736 4.340 0.000 0.000 0.275 199 R C 0.155 176.425 176.300 -0.050 0.000 1.018 199 R CA 0.510 56.639 56.100 0.049 0.000 1.072 199 R CB 0.473 30.887 30.300 0.191 0.000 0.953 199 R HN 0.424 nan 8.270 nan 0.000 0.419 200 G N 3.087 111.819 108.800 -0.113 0.000 2.741 200 G HA2 0.194 4.154 3.960 0.000 0.000 0.293 200 G HA3 0.194 4.154 3.960 0.000 0.000 0.293 200 G C -1.731 173.135 174.900 -0.056 0.000 1.457 200 G CA -0.548 44.511 45.100 -0.068 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.912 120.707 119.800 -0.008 0.000 2.215 201 Q HA 0.822 5.162 4.340 0.000 0.000 0.256 201 Q C -0.147 175.858 176.000 0.009 0.000 0.972 201 Q CA -0.888 54.919 55.803 0.006 0.000 0.889 201 Q CB 1.892 30.645 28.738 0.025 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.269 119.330 120.570 0.048 0.000 3.279 202 I HA 0.587 4.757 4.170 0.000 0.000 0.315 202 I C -1.339 174.835 176.117 0.094 0.000 1.225 202 I CA -1.335 59.989 61.300 0.041 0.000 0.947 202 I CB 2.122 40.175 38.000 0.088 0.000 1.293 202 I HN 0.543 nan 8.210 nan 0.000 0.468 203 I N 1.591 122.209 120.570 0.080 0.000 2.534 203 I HA 0.416 4.586 4.170 0.000 0.000 0.288 203 I C -0.648 175.553 176.117 0.140 0.000 1.077 203 I CA -0.673 60.697 61.300 0.116 0.000 1.051 203 I CB 2.232 40.303 38.000 0.118 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.200 124.720 120.400 0.200 0.000 2.143 204 K HA 0.744 5.064 4.320 0.000 0.000 0.272 204 K C -1.073 175.605 176.600 0.130 0.000 1.001 204 K CA -0.568 55.820 56.287 0.168 0.000 0.915 204 K CB 2.585 35.225 32.500 0.234 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.676 121.642 119.914 0.087 0.000 3.087 205 V HA 0.132 4.252 4.120 0.000 0.000 0.306 205 V C -1.724 174.390 176.094 0.032 0.000 1.187 205 V CA -0.832 61.525 62.300 0.094 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 0.046 0.000 2.359 206 D HA 0.725 5.365 4.640 0.000 0.000 0.230 206 D C -0.224 176.052 176.300 -0.040 0.000 1.118 206 D CA 0.370 54.379 54.000 0.015 0.000 0.844 206 D CB 1.397 42.233 40.800 0.060 0.000 1.059 206 D HN 0.902 nan 8.370 nan 0.000 0.493 207 A N 4.817 127.491 122.820 -0.242 0.000 3.044 207 A HA 0.366 4.686 4.320 0.000 0.000 0.289 207 A C -2.185 174.919 177.584 -0.800 0.000 1.236 207 A CA -0.841 50.706 52.037 -0.817 0.000 0.871 207 A CB 0.835 19.151 19.000 -1.141 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 0.035 0.000 1.144 208 P CA 1.274 64.347 63.100 -0.045 0.000 0.783 208 P CB -0.225 31.552 31.700 0.129 0.000 0.771 209 W N -0.672 120.643 121.300 0.025 0.000 3.047 209 W HA 0.221 4.881 4.660 0.000 0.000 0.250 209 W C -0.195 176.340 176.519 0.026 0.000 1.314 209 W CA -0.362 56.996 57.345 0.021 0.000 1.540 209 W CB -1.227 28.242 29.460 0.015 0.000 1.127 209 W HN -0.257 nan 8.180 nan 0.000 0.679 210 L N 3.195 124.131 121.223 -0.478 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 -0.089 0.000 1.072 210 L CA -0.366 54.327 54.840 -0.244 0.000 0.819 210 L CB 0.780 42.642 42.059 -0.327 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.515 121.921 120.400 0.010 0.000 2.358 211 K HA 0.275 4.595 4.320 0.000 0.000 0.200 211 K C -0.239 176.381 176.600 0.033 0.000 1.030 211 K CA 0.005 56.308 56.287 0.027 0.000 1.097 211 K CB 0.457 32.990 32.500 0.055 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.111 119.839 118.700 0.047 0.000 2.240 212 N HA 0.268 5.009 4.740 0.000 0.000 0.302 212 N C -0.522 175.015 175.510 0.044 0.000 1.106 212 N CA -0.654 52.395 53.050 -0.002 0.000 0.778 212 N CB 1.313 39.842 38.487 0.070 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.074 119.902 119.950 0.042 0.000 2.380 213 F HA 0.733 5.260 4.527 0.000 0.000 0.325 213 F C -0.162 175.695 175.800 0.095 0.000 1.136 213 F CA -0.740 57.278 58.000 0.029 0.000 1.171 213 F CB 0.476 39.458 39.000 -0.031 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.567 124.366 120.570 0.380 0.000 2.571 214 I HA 0.351 4.521 4.170 0.000 0.000 0.286 214 I C -1.219 174.976 176.117 0.131 0.000 1.134 214 I CA -0.365 61.062 61.300 0.211 0.000 1.052 214 I CB 1.957 40.009 38.000 0.086 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.337 125.941 120.570 0.057 0.000 2.439 215 I HA 0.314 4.484 4.170 0.000 0.000 0.285 215 I C 0.359 176.279 176.117 -0.329 0.000 1.021 215 I CA -0.366 60.882 61.300 -0.087 0.000 1.091 215 I CB 2.290 40.249 38.000 -0.070 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.508 115.848 114.554 -0.357 0.000 2.927 216 T HA 0.570 4.920 4.350 0.000 0.000 0.281 216 T C -0.551 173.869 174.700 -0.467 0.000 0.998 216 T CA -0.535 61.299 62.100 -0.443 0.000 1.019 216 T CB 1.295 69.962 68.868 -0.334 0.000 1.061 216 T HN 0.519 nan 8.240 nan 0.000 0.518 217 H N -0.222 118.770 119.070 -0.130 0.000 2.877 217 H HA 0.453 5.009 4.556 0.000 0.000 0.347 217 H C -1.405 174.015 175.328 0.153 0.000 1.042 217 H CA -0.654 55.397 56.048 0.005 0.000 1.276 217 H CB 1.593 31.289 29.762 -0.111 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.197 124.741 120.400 0.240 0.000 2.460 218 D HA 0.114 4.754 4.640 0.000 0.000 0.232 218 D C 1.017 177.402 176.300 0.142 0.000 1.079 218 D CA -0.257 53.849 54.000 0.177 0.000 0.864 218 D CB 0.961 41.834 40.800 0.120 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.528 123.837 121.223 0.142 0.000 2.129 219 L HA -0.188 4.152 4.340 0.000 0.000 0.212 219 L C 1.812 178.704 176.870 0.037 0.000 1.087 219 L CA 1.209 56.101 54.840 0.086 0.000 0.757 219 L CB -0.120 41.978 42.059 0.064 0.000 0.896 219 L HN 0.441 nan 8.230 nan 0.000 0.434 220 E N -0.095 120.128 120.200 0.037 0.000 2.030 220 E HA -0.136 4.214 4.350 0.000 0.000 0.189 220 E C 2.204 178.809 176.600 0.009 0.000 0.974 220 E CA 0.359 56.768 56.400 0.016 0.000 0.807 220 E CB -0.112 29.599 29.700 0.018 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.576 121.091 120.500 0.026 0.000 2.249 221 R HA -0.066 4.274 4.340 0.000 0.000 0.230 221 R C 0.418 176.718 176.300 -0.001 0.000 1.121 221 R CA 0.771 56.886 56.100 0.025 0.000 0.997 221 R CB -0.253 30.077 30.300 0.050 0.000 0.867 221 R HN 0.261 nan 8.270 nan 0.000 0.465 222 G N 0.000 108.786 108.800 -0.024 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 -0.515 174.319 174.900 -0.110 0.000 1.315 222 G CA -0.551 44.485 45.100 -0.107 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.820 121.225 120.570 -0.274 0.000 2.588 223 I HA 0.361 4.531 4.170 0.000 0.000 0.283 223 I C 0.759 176.796 176.117 -0.134 0.000 1.119 223 I CA -0.025 61.075 61.300 -0.333 0.000 1.419 223 I CB 0.081 37.677 38.000 -0.673 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.602 125.021 120.300 0.198 0.000 3.689 224 Y HA -0.252 4.298 4.550 0.000 0.000 0.221 224 Y C 0.842 176.923 175.900 0.302 0.000 1.247 224 Y CA 0.225 58.525 58.100 0.334 0.000 1.671 224 Y CB -2.465 36.326 38.460 0.552 0.000 1.521 224 Y HN 0.660 nan 8.280 nan 0.000 0.632 225 N N -1.196 117.688 118.700 0.306 0.000 2.171 225 N HA 0.131 4.871 4.740 0.000 0.000 0.212 225 N C 0.299 175.892 175.510 0.139 0.000 1.184 225 N CA 0.470 53.639 53.050 0.197 0.000 0.888 225 N CB 0.741 39.303 38.487 0.125 0.000 1.038 225 N HN 0.195 nan 8.380 nan 0.000 0.517 226 S N 1.130 116.925 115.700 0.158 0.000 2.651 226 S HA 0.517 4.987 4.470 0.000 0.000 0.291 226 S C -2.531 172.110 174.600 0.069 0.000 1.141 226 S CA -1.402 56.861 58.200 0.105 0.000 1.027 226 S CB 1.556 64.812 63.200 0.094 0.000 1.043 226 S HN 0.023 nan 8.310 nan 0.000 0.530 227 P HA 0.221 nan 4.420 nan 0.000 0.271 227 P C -1.509 175.770 177.300 -0.036 0.000 1.218 227 P CA 0.079 63.125 63.100 -0.090 0.000 0.780 227 P CB 0.113 31.770 31.700 -0.071 0.000 0.901 228 Y N 0.225 120.473 120.300 -0.086 0.000 2.571 228 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 228 Y C -1.403 174.444 175.900 -0.088 0.000 1.076 228 Y CA -1.725 56.313 58.100 -0.104 0.000 1.029 228 Y CB 1.025 39.407 38.460 -0.130 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.083 124.790 120.570 0.227 0.000 2.512 229 I HA 0.505 4.675 4.170 0.000 0.000 0.287 229 I C -1.243 174.974 176.117 0.168 0.000 1.069 229 I CA -0.692 60.684 61.300 0.126 0.000 1.056 229 I CB 2.022 40.044 38.000 0.036 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.707 128.357 120.570 0.133 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 -1.902 59.454 61.300 0.093 0.000 1.074 230 I CB 2.315 40.330 38.000 0.025 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 -0.054 177.243 177.300 -0.005 0.000 1.223 231 P CA -0.050 63.049 63.100 -0.002 0.000 0.784 231 P CB 0.934 32.643 31.700 0.015 0.000 0.923 232 G N 0.223 109.008 108.800 -0.025 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 0.497 175.376 174.900 -0.035 0.000 1.343 232 G CA -0.759 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 -0.749 120.449 121.223 -0.042 0.000 2.083 233 L HA -0.048 4.292 4.340 0.000 0.000 0.209 233 L C 2.553 179.406 176.870 -0.029 0.000 1.083 233 L CA 1.924 56.741 54.840 -0.039 0.000 0.752 233 L CB 0.003 42.035 42.059 -0.045 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.407 118.377 119.800 -0.027 0.000 2.462 234 Q HA 0.235 4.575 4.340 0.000 0.000 0.194 234 Q C 0.661 176.647 176.000 -0.023 0.000 0.694 234 Q CA 0.409 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 0.805 123.613 122.820 -0.021 0.000 2.259 235 A HA 0.589 4.909 4.320 0.000 0.000 0.278 235 A C -0.503 177.059 177.584 -0.037 0.000 1.107 235 A CA -0.373 51.651 52.037 -0.023 0.000 0.828 235 A CB 0.931 19.934 19.000 0.004 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.087 119.974 119.914 -0.045 0.000 2.581 236 V HA 0.469 4.590 4.120 0.000 0.000 0.303 236 V C 0.022 176.110 176.094 -0.011 0.000 1.041 236 V CA -0.356 61.913 62.300 -0.051 0.000 0.907 236 V CB 1.881 33.640 31.823 -0.107 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.901 120.459 114.554 0.008 0.000 2.749 237 T HA 0.531 4.881 4.350 0.000 0.000 0.287 237 T C -0.538 174.175 174.700 0.021 0.000 0.970 237 T CA -0.352 61.770 62.100 0.037 0.000 0.980 237 T CB 0.857 69.763 68.868 0.064 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.516 124.719 121.223 -0.034 0.000 2.292 238 L HA 0.756 5.096 4.340 0.000 0.000 0.284 238 L C 0.731 177.421 176.870 -0.301 0.000 1.065 238 L CA 0.318 55.069 54.840 -0.149 0.000 0.806 238 L CB 0.982 42.976 42.059 -0.109 0.000 1.175 238 L HN 0.873 nan 8.230 nan 0.000 0.431 239 G N 0.691 109.064 108.800 -0.712 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 -0.240 173.997 174.900 -1.105 0.000 1.416 239 G CA -0.043 44.356 45.100 -1.168 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.274 107.119 108.800 -0.677 0.000 4.719 240 G HA2 0.478 4.438 3.960 0.000 0.000 0.220 240 G HA3 0.478 4.438 3.960 0.000 0.000 0.220 240 G C 0.089 175.006 174.900 0.027 0.000 0.663 240 G CA 1.118 46.078 45.100 -0.234 0.000 0.969 240 G HN 1.571 nan 8.290 nan 0.000 0.716 241 T N -1.986 112.625 114.554 0.094 0.000 2.906 241 T HA 0.765 5.115 4.350 0.000 0.000 0.295 241 T C -1.701 173.173 174.700 0.289 0.000 1.061 241 T CA -1.130 61.076 62.100 0.177 0.000 1.000 241 T CB 2.731 71.665 68.868 0.111 0.000 1.103 241 T HN 0.823 nan 8.240 nan 0.000 0.486 242 F N 2.093 122.119 119.950 0.127 0.000 3.358 242 F HA 0.407 4.934 4.527 0.000 0.000 0.396 242 F C -1.122 174.724 175.800 0.076 0.000 1.225 242 F CA -0.823 57.255 58.000 0.130 0.000 1.280 242 F CB 1.390 40.501 39.000 0.184 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.351 124.356 119.800 0.341 0.000 2.398 243 Q HA 0.547 4.888 4.340 0.000 0.000 0.251 243 Q C -0.506 175.601 176.000 0.177 0.000 0.999 243 Q CA -0.824 55.112 55.803 0.222 0.000 0.874 243 Q CB 2.423 31.249 28.738 0.146 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.958 121.969 119.914 0.162 0.000 2.637 244 V HA 0.270 4.390 4.120 0.000 0.000 0.296 244 V C 1.438 177.539 176.094 0.011 0.000 1.046 244 V CA 0.973 63.326 62.300 0.087 0.000 1.066 244 V CB 0.573 32.445 31.823 0.081 0.000 0.968 244 V HN 1.114 nan 8.190 nan 0.000 0.483 245 G N 3.544 112.296 108.800 -0.081 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 0.333 175.182 174.900 -0.085 0.000 0.975 245 G CA 0.320 45.374 45.100 -0.077 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.175 118.464 118.700 -0.101 0.000 2.444 246 N HA 0.371 5.111 4.740 0.000 0.000 0.271 246 N C 0.361 175.800 175.510 -0.118 0.000 1.069 246 N CA -0.691 52.360 53.050 0.002 0.000 0.965 246 N CB 0.451 38.997 38.487 0.098 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.604 122.874 121.300 -0.049 0.000 3.005 247 W HA 0.304 4.964 4.660 0.000 0.000 0.374 247 W C 0.090 176.673 176.519 0.106 0.000 1.076 247 W CA -0.598 56.583 57.345 -0.274 0.000 1.794 247 W CB 0.224 29.496 29.460 -0.312 0.000 1.113 247 W HN 0.327 nan 8.180 nan 0.000 0.584 248 N N 2.189 121.146 118.700 0.429 0.000 2.447 248 N HA -0.044 4.696 4.740 0.000 0.000 0.263 248 N C 0.870 176.704 175.510 0.541 0.000 1.226 248 N CA 0.622 53.904 53.050 0.387 0.000 0.906 248 N CB 0.678 39.311 38.487 0.243 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.133 121.632 120.200 0.498 0.000 2.463 249 E HA 0.113 4.463 4.350 0.000 0.000 0.193 249 E C 0.140 176.847 176.600 0.178 0.000 1.041 249 E CA -0.046 56.583 56.400 0.382 0.000 0.879 249 E CB 0.310 30.288 29.700 0.463 0.000 0.997 249 E HN 0.349 nan 8.360 nan 0.000 0.478 250 I N 2.051 122.718 120.570 0.161 0.000 2.566 250 I HA 0.161 4.332 4.170 0.000 0.000 0.303 250 I C 0.478 176.635 176.117 0.067 0.000 0.983 250 I CA -1.000 60.358 61.300 0.097 0.000 1.235 250 I CB 0.681 38.732 38.000 0.085 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.868 122.587 118.700 0.033 0.000 2.513 251 N HA 0.048 4.788 4.740 0.000 0.000 0.268 251 N C -0.299 175.230 175.510 0.032 0.000 1.180 251 N CA -0.084 52.978 53.050 0.021 0.000 0.948 251 N CB 0.707 39.184 38.487 -0.018 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.301 120.032 118.700 0.052 0.000 2.399 252 N HA 0.233 4.973 4.740 0.000 0.000 0.295 252 N C 0.877 176.424 175.510 0.062 0.000 1.048 252 N CA -0.766 52.316 53.050 0.053 0.000 0.886 252 N CB 1.636 40.162 38.487 0.066 0.000 1.185 252 N HN 0.442 nan 8.380 nan 0.000 0.487 253 I N 0.843 121.432 120.570 0.031 0.000 2.335 253 I HA -0.325 3.845 4.170 0.000 0.000 0.251 253 I C 1.547 177.727 176.117 0.105 0.000 1.129 253 I CA 1.561 62.877 61.300 0.028 0.000 1.402 253 I CB -0.041 37.947 38.000 -0.020 0.000 1.069 253 I HN 0.735 nan 8.210 nan 0.000 0.424 254 Q N 0.648 120.499 119.800 0.085 0.000 2.002 254 Q HA -0.255 4.086 4.340 0.000 0.000 0.204 254 Q C 1.846 177.910 176.000 0.107 0.000 0.988 254 Q CA 2.167 58.024 55.803 0.089 0.000 0.843 254 Q CB -0.316 28.465 28.738 0.071 0.000 0.908 254 Q HN 0.441 nan 8.270 nan 0.000 0.420 255 D N -1.004 119.458 120.400 0.103 0.000 2.097 255 D HA -0.172 4.468 4.640 0.000 0.000 0.195 255 D C 1.812 178.176 176.300 0.107 0.000 0.989 255 D CA 1.580 55.634 54.000 0.091 0.000 0.827 255 D CB -0.501 40.346 40.800 0.079 0.000 0.966 255 D HN 0.439 nan 8.370 nan 0.000 0.456 256 H N 0.937 120.031 119.070 0.041 0.000 2.321 256 H HA -0.130 4.426 4.556 0.000 0.000 0.295 256 H C 1.647 177.040 175.328 0.110 0.000 1.102 256 H CA 2.223 58.304 56.048 0.055 0.000 1.266 256 H CB 0.082 29.855 29.762 0.017 0.000 1.363 256 H HN 0.018 nan 8.280 nan 0.000 0.492 257 N N -0.490 118.341 118.700 0.218 0.000 2.171 257 N HA -0.136 4.604 4.740 0.000 0.000 0.184 257 N C 2.222 177.793 175.510 0.102 0.000 1.021 257 N CA 1.796 54.950 53.050 0.173 0.000 0.854 257 N CB -0.852 37.752 38.487 0.195 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.049 114.552 114.554 0.077 0.000 2.849 258 T HA -0.027 4.323 4.350 0.000 0.000 0.270 258 T C 1.983 176.682 174.700 -0.000 0.000 1.066 258 T CA 0.699 62.826 62.100 0.045 0.000 1.130 258 T CB -0.318 68.577 68.868 0.045 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -1.000 119.554 120.570 -0.025 0.000 2.235 259 I HA 0.002 4.173 4.170 0.000 0.000 0.241 259 I C 2.587 178.635 176.117 -0.116 0.000 1.085 259 I CA 1.145 62.389 61.300 -0.094 0.000 1.378 259 I CB -0.638 37.298 38.000 -0.107 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.909 124.056 121.300 -0.254 0.000 2.338 260 W HA -0.233 4.427 4.660 0.000 0.000 0.304 260 W C 2.103 178.556 176.519 -0.110 0.000 1.212 260 W CA 1.910 59.118 57.345 -0.227 0.000 1.264 260 W CB -0.089 29.165 29.460 -0.344 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.648 119.553 120.200 0.001 0.000 2.107 261 E HA -0.084 4.266 4.350 0.000 0.000 0.191 261 E C 2.463 178.983 176.600 -0.133 0.000 0.982 261 E CA 1.078 57.451 56.400 -0.045 0.000 0.809 261 E CB -0.763 28.988 29.700 0.085 0.000 0.756 261 E HN 0.300 nan 8.360 nan 0.000 0.459 262 G N 0.763 109.497 108.800 -0.110 0.000 2.402 262 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 262 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 262 G C 1.669 176.484 174.900 -0.142 0.000 1.162 262 G CA 0.814 45.861 45.100 -0.089 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.518 118.631 119.300 -0.251 0.000 2.457 263 C HA 0.005 4.465 4.460 0.000 0.000 0.278 263 C C 3.006 177.810 174.990 -0.310 0.000 1.309 263 C CA 0.471 59.326 59.018 -0.272 0.000 1.735 263 C CB -1.178 26.354 27.740 -0.347 0.000 1.992 263 C HN 0.592 nan 8.230 nan 0.000 0.493 264 C N 0.942 119.949 119.300 -0.487 0.000 2.425 264 C HA -0.093 4.367 4.460 0.000 0.000 0.277 264 C C 2.923 177.799 174.990 -0.189 0.000 1.280 264 C CA 1.097 59.850 59.018 -0.441 0.000 1.744 264 C CB -1.276 26.094 27.740 -0.617 0.000 1.989 264 C HN 0.574 nan 8.230 nan 0.000 0.491 265 R N -0.366 120.057 120.500 -0.128 0.000 2.153 265 R HA -0.005 4.335 4.340 0.000 0.000 0.218 265 R C 1.922 178.219 176.300 -0.005 0.000 1.072 265 R CA 0.740 56.816 56.100 -0.040 0.000 0.990 265 R CB -0.397 29.900 30.300 -0.004 0.000 0.889 265 R HN 0.422 nan 8.270 nan 0.000 0.452 266 L N 0.781 121.992 121.223 -0.020 0.000 2.156 266 L HA 0.011 4.351 4.340 0.000 0.000 0.208 266 L C 0.150 177.031 176.870 0.018 0.000 1.095 266 L CA 1.817 56.677 54.840 0.033 0.000 0.770 266 L CB 0.251 42.307 42.059 -0.004 0.000 0.914 266 L HN -0.073 nan 8.230 nan 0.000 0.439 267 E N -1.069 119.108 120.200 -0.038 0.000 2.908 267 E HA 0.242 4.593 4.350 0.000 0.000 0.291 267 E C -2.114 174.470 176.600 -0.027 0.000 1.154 267 E CA -1.718 54.667 56.400 -0.025 0.000 0.784 267 E CB 1.239 30.921 29.700 -0.030 0.000 1.500 267 E HN 0.082 nan 8.360 nan 0.000 0.382 268 P HA -0.135 nan 4.420 nan 0.000 0.221 268 P C 1.428 178.754 177.300 0.044 0.000 1.145 268 P CA 1.257 64.356 63.100 -0.002 0.000 0.795 268 P CB 0.122 31.821 31.700 -0.001 0.000 0.775 269 T N -2.718 111.891 114.554 0.091 0.000 2.929 269 T HA -0.125 4.225 4.350 0.000 0.000 0.271 269 T C 1.698 176.576 174.700 0.296 0.000 1.085 269 T CA 0.785 62.989 62.100 0.173 0.000 1.125 269 T CB -1.326 67.722 68.868 0.300 0.000 0.874 269 T HN 0.056 nan 8.240 nan 0.000 0.494 270 L N 1.349 122.696 121.223 0.206 0.000 2.551 270 L HA -0.060 4.280 4.340 0.000 0.000 0.230 270 L C 2.794 179.816 176.870 0.255 0.000 1.163 270 L CA 1.352 56.293 54.840 0.167 0.000 0.826 270 L CB -0.580 41.376 42.059 -0.172 0.000 0.943 270 L HN 0.545 nan 8.230 nan 0.000 0.452 271 K N -0.592 119.937 120.400 0.215 0.000 2.218 271 K HA -0.218 4.102 4.320 0.000 0.000 0.205 271 K C 0.652 177.414 176.600 0.270 0.000 1.046 271 K CA 1.828 58.265 56.287 0.250 0.000 0.933 271 K CB -0.109 32.478 32.500 0.145 0.000 0.728 271 K HN 0.316 nan 8.250 nan 0.000 0.454 272 D N 0.617 121.176 120.400 0.265 0.000 2.398 272 D HA 0.162 4.803 4.640 0.000 0.000 0.210 272 D C -0.043 176.470 176.300 0.356 0.000 1.094 272 D CA 0.095 54.236 54.000 0.236 0.000 0.839 272 D CB 0.741 41.601 40.800 0.100 0.000 0.963 272 D HN 0.358 nan 8.370 nan 0.000 0.506 273 A N 1.318 124.414 122.820 0.460 0.000 2.425 273 A HA 0.180 4.500 4.320 0.000 0.000 0.249 273 A C 0.515 178.285 177.584 0.310 0.000 1.084 273 A CA -0.142 52.137 52.037 0.404 0.000 0.781 273 A CB 0.502 19.674 19.000 0.286 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.548 124.076 120.400 0.213 0.000 2.211 274 K HA 0.455 4.775 4.320 0.000 0.000 0.275 274 K C -0.891 175.777 176.600 0.114 0.000 1.024 274 K CA -0.387 55.981 56.287 0.135 0.000 0.887 274 K CB 0.481 33.042 32.500 0.101 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.138 125.749 120.570 0.068 0.000 2.556 275 I HA -0.069 4.101 4.170 0.000 0.000 0.284 275 I C 1.236 177.382 176.117 0.048 0.000 1.114 275 I CA -0.167 61.174 61.300 0.070 0.000 1.418 275 I CB 1.317 39.325 38.000 0.014 0.000 1.394 275 I HN 0.611 nan 8.210 nan 0.000 0.552 276 V N 2.737 122.691 119.914 0.067 0.000 3.605 276 V HA 0.627 4.747 4.120 0.000 0.000 0.284 276 V C 0.472 176.597 176.094 0.052 0.000 1.386 276 V CA 0.459 62.793 62.300 0.056 0.000 1.053 276 V CB 0.121 31.987 31.823 0.072 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.385 108.436 108.800 0.034 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 -1.945 172.768 174.900 -0.312 0.000 1.507 277 G CA -0.579 44.442 45.100 -0.132 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.338 119.364 120.200 -0.830 0.000 2.314 278 E HA 0.595 4.945 4.350 0.000 0.000 0.272 278 E C -1.655 174.353 176.600 -0.986 0.000 0.884 278 E CA -0.604 55.452 56.400 -0.573 0.000 0.753 278 E CB 2.835 32.410 29.700 -0.209 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.617 119.684 120.300 0.001 0.000 2.625 279 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 279 Y C 0.046 175.920 175.900 -0.044 0.000 1.123 279 Y CA -0.927 57.159 58.100 -0.022 0.000 1.046 279 Y CB 2.305 40.743 38.460 -0.037 0.000 1.299 279 Y HN 0.429 nan 8.280 nan 0.000 0.464 280 T N -0.467 114.139 114.554 0.088 0.000 2.912 280 T HA 0.882 5.232 4.350 0.000 0.000 0.299 280 T C -0.653 173.925 174.700 -0.203 0.000 1.052 280 T CA -0.280 61.785 62.100 -0.057 0.000 0.996 280 T CB 1.573 70.402 68.868 -0.065 0.000 1.070 280 T HN 1.170 nan 8.240 nan 0.000 0.465 281 G N 1.836 110.427 108.800 -0.348 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 -1.835 172.669 174.900 -0.659 0.000 1.410 281 G CA -0.813 43.993 45.100 -0.489 0.000 0.844 281 G HN 0.559 nan 8.290 nan 0.000 0.478 282 F N 0.978 120.844 119.950 -0.139 0.000 2.361 282 F HA 0.505 5.033 4.527 0.000 0.000 0.364 282 F C 1.023 176.617 175.800 -0.344 0.000 1.117 282 F CA -0.919 56.892 58.000 -0.316 0.000 1.071 282 F CB 1.520 40.225 39.000 -0.492 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 -0.170 0.000 1.075 283 R CA -1.572 54.397 56.100 -0.217 0.000 1.005 283 R CB 0.236 30.331 30.300 -0.341 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 -0.246 177.040 177.300 -0.023 0.000 1.737 284 P CA 0.029 63.072 63.100 -0.094 0.000 1.128 284 P CB 0.262 31.949 31.700 -0.021 0.000 1.942 285 V N 4.564 124.472 119.914 -0.010 0.000 2.655 285 V HA 0.162 4.282 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 0.526 62.876 62.300 0.083 0.000 1.095 285 V CB -0.060 31.838 31.823 0.125 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.356 124.924 120.500 0.114 0.000 2.633 286 R HA 0.271 4.611 4.340 0.000 0.000 0.255 286 R C -2.389 173.985 176.300 0.124 0.000 1.106 286 R CA -1.096 55.067 56.100 0.104 0.000 0.959 286 R CB 2.037 32.393 30.300 0.094 0.000 1.259 286 R HN 0.409 nan 8.270 nan 0.000 0.453 287 P HA -0.219 nan 4.420 nan 0.000 0.218 287 P C -0.766 176.599 177.300 0.108 0.000 1.147 287 P CA 1.345 64.499 63.100 0.089 0.000 0.827 287 P CB 0.146 31.879 31.700 0.055 0.000 0.778 288 Q N -4.762 115.098 119.800 0.099 0.000 2.721 288 Q HA 0.388 4.728 4.340 0.000 0.000 0.282 288 Q C -1.457 174.580 176.000 0.062 0.000 0.932 288 Q CA -0.949 54.919 55.803 0.108 0.000 0.816 288 Q CB 0.766 29.543 28.738 0.065 0.000 1.506 288 Q HN -0.338 nan 8.270 nan 0.000 0.399 289 V N 1.605 121.570 119.914 0.085 0.000 2.740 289 V HA 0.179 4.299 4.120 0.000 0.000 0.303 289 V C 0.225 176.240 176.094 -0.131 0.000 1.054 289 V CA 0.126 62.392 62.300 -0.057 0.000 1.106 289 V CB 0.911 32.741 31.823 0.011 0.000 0.957 289 V HN 0.715 nan 8.190 nan 0.000 0.486 290 R N 4.715 124.992 120.500 -0.372 0.000 2.207 290 R HA 0.565 4.905 4.340 0.000 0.000 0.334 290 R C -1.259 174.865 176.300 -0.293 0.000 1.013 290 R CA -0.601 55.254 56.100 -0.408 0.000 0.858 290 R CB 0.665 30.491 30.300 -0.791 0.000 1.094 290 R HN 0.493 nan 8.270 nan 0.000 0.457 291 L N 5.181 126.359 121.223 -0.074 0.000 2.563 291 L HA 0.430 4.771 4.340 0.000 0.000 0.259 291 L C -1.638 175.276 176.870 0.073 0.000 1.034 291 L CA -0.168 54.673 54.840 0.002 0.000 0.899 291 L CB 1.024 43.061 42.059 -0.038 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.701 122.963 120.200 0.102 0.000 2.416 292 E HA 0.432 4.782 4.350 0.000 0.000 0.280 292 E C -1.556 175.133 176.600 0.148 0.000 1.055 292 E CA -1.104 55.367 56.400 0.117 0.000 0.825 292 E CB 1.787 31.552 29.700 0.108 0.000 1.312 292 E HN 0.535 nan 8.360 nan 0.000 0.452 293 R N 0.595 121.158 120.500 0.104 0.000 2.531 293 R HA 0.325 4.665 4.340 0.000 0.000 0.273 293 R C -0.734 175.632 176.300 0.110 0.000 1.070 293 R CA -0.040 56.106 56.100 0.075 0.000 1.112 293 R CB 1.002 31.329 30.300 0.045 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.102 122.351 120.200 0.083 0.000 2.343 294 E HA 0.084 4.434 4.350 0.000 0.000 0.288 294 E C -1.476 175.167 176.600 0.071 0.000 0.907 294 E CA -0.501 55.971 56.400 0.120 0.000 0.792 294 E CB 1.423 31.283 29.700 0.266 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.158 122.984 119.800 0.043 0.000 2.260 295 Q HA 0.545 4.885 4.340 0.000 0.000 0.242 295 Q C -0.411 175.580 176.000 -0.016 0.000 0.932 295 Q CA -0.410 55.398 55.803 0.009 0.000 0.891 295 Q CB 1.690 30.422 28.738 -0.010 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.121 123.303 121.223 -0.068 0.000 2.476 296 L HA 0.474 4.814 4.340 0.000 0.000 0.269 296 L C -0.636 175.975 176.870 -0.432 0.000 0.965 296 L CA -0.584 54.102 54.840 -0.257 0.000 0.845 296 L CB 1.933 43.855 42.059 -0.228 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.215 123.427 120.500 -0.479 0.000 2.254 297 R HA 0.594 4.934 4.340 0.000 0.000 0.318 297 R C -1.480 174.491 176.300 -0.548 0.000 1.031 297 R CA -0.350 55.540 56.100 -0.350 0.000 0.905 297 R CB 1.079 31.272 30.300 -0.178 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.524 121.490 119.950 0.028 0.000 2.828 298 F HA 0.335 4.862 4.527 0.000 0.000 0.355 298 F C 0.930 176.741 175.800 0.018 0.000 1.200 298 F CA -0.273 57.742 58.000 0.025 0.000 1.062 298 F CB 1.629 40.649 39.000 0.034 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 0.171 0.000 2.527 299 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 299 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 299 G C 0.817 175.757 174.900 0.066 0.000 1.175 299 G CA 0.141 45.301 45.100 0.101 0.000 0.962 299 G HN 0.519 nan 8.290 nan 0.000 0.560 300 S N 0.735 116.468 115.700 0.056 0.000 2.634 300 S HA 0.474 4.944 4.470 0.000 0.000 0.221 300 S C 0.692 175.315 174.600 0.039 0.000 0.952 300 S CA 0.966 59.188 58.200 0.036 0.000 0.930 300 S CB -0.112 63.104 63.200 0.027 0.000 0.780 300 S HN 1.625 nan 8.310 nan 0.000 0.498 301 S N 1.541 117.278 115.700 0.063 0.000 2.532 301 S HA 0.534 5.004 4.470 0.000 0.000 0.299 301 S C -0.820 173.821 174.600 0.069 0.000 1.105 301 S CA -0.988 57.251 58.200 0.064 0.000 1.018 301 S CB 1.078 64.327 63.200 0.082 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.759 120.479 118.700 0.033 0.000 2.513 302 N HA 0.560 5.300 4.740 0.000 0.000 0.274 302 N C -0.741 174.800 175.510 0.051 0.000 1.189 302 N CA 0.085 53.142 53.050 0.011 0.000 0.975 302 N CB 1.420 39.901 38.487 -0.011 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.009 115.594 114.554 0.053 0.000 2.971 303 T HA 0.226 4.576 4.350 0.000 0.000 0.304 303 T C -0.821 173.917 174.700 0.063 0.000 1.038 303 T CA -0.706 61.453 62.100 0.099 0.000 1.007 303 T CB 1.760 70.766 68.868 0.231 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.211 122.432 120.200 0.035 0.000 2.200 304 E HA 0.473 4.823 4.350 0.000 0.000 0.283 304 E C -0.600 175.992 176.600 -0.014 0.000 1.015 304 E CA -0.295 56.109 56.400 0.007 0.000 0.819 304 E CB 1.912 31.601 29.700 -0.018 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.780 124.674 119.914 -0.034 0.000 2.715 305 V HA 0.510 4.630 4.120 0.000 0.000 0.310 305 V C 0.044 176.027 176.094 -0.185 0.000 1.054 305 V CA -0.703 61.505 62.300 -0.152 0.000 0.928 305 V CB 1.800 33.521 31.823 -0.170 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.184 123.606 120.570 -0.246 0.000 2.500 306 I HA 0.429 4.599 4.170 0.000 0.000 0.286 306 I C -0.818 175.189 176.117 -0.184 0.000 1.063 306 I CA -0.575 60.636 61.300 -0.148 0.000 1.062 306 I CB 1.678 39.657 38.000 -0.034 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.524 123.631 119.070 0.063 0.000 2.511 307 H HA 0.402 4.958 4.556 0.000 0.000 0.346 307 H C -0.026 175.321 175.328 0.032 0.000 1.128 307 H CA -0.178 55.931 56.048 0.102 0.000 1.342 307 H CB 0.936 30.760 29.762 0.103 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.350 121.190 118.700 0.234 0.000 2.827 308 N HA 0.076 4.817 4.740 0.000 0.000 0.240 308 N C -2.049 173.658 175.510 0.329 0.000 1.352 308 N CA -0.541 52.604 53.050 0.159 0.000 0.760 308 N CB 0.220 38.782 38.487 0.126 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.888 119.462 120.300 0.083 0.000 2.677 309 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 309 Y C 0.491 176.259 175.900 -0.219 0.000 1.196 309 Y CA -0.749 57.374 58.100 0.038 0.000 1.059 309 Y CB 0.793 39.328 38.460 0.126 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.225 110.092 108.800 0.110 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 -0.481 174.322 174.900 -0.162 0.000 1.053 310 G CA 0.121 45.233 45.100 0.019 0.000 0.764 310 G HN 1.111 nan 8.290 nan 0.000 0.495 311 H N 0.084 119.151 119.070 -0.005 0.000 2.566 311 H HA 0.418 4.974 4.556 0.000 0.000 0.280 311 H C 2.259 177.145 175.328 -0.736 0.000 1.042 311 H CA 1.048 56.976 56.048 -0.199 0.000 1.168 311 H CB 0.026 29.765 29.762 -0.037 0.000 1.340 311 H HN 1.085 nan 8.280 nan 0.000 0.597 312 G N 0.984 109.595 108.800 -0.314 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 1.459 176.181 174.900 -0.297 0.000 1.287 312 G CA 0.558 45.514 45.100 -0.241 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.733 107.937 108.800 -0.217 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 0.456 175.240 174.900 -0.194 0.000 1.134 313 G CA 1.096 46.160 45.100 -0.060 0.000 0.825 313 G HN 1.254 nan 8.290 nan 0.000 0.534 314 Y N -3.607 116.603 120.300 -0.150 0.000 2.768 314 Y HA 0.402 4.952 4.550 0.000 0.000 0.249 314 Y C 1.635 177.475 175.900 -0.100 0.000 1.146 314 Y CA -1.235 56.726 58.100 -0.232 0.000 1.171 314 Y CB -0.268 37.962 38.460 -0.384 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.878 110.646 108.800 -0.053 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 1.380 176.313 174.900 0.054 0.000 1.150 315 G CA 1.709 46.809 45.100 -0.001 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.561 316 L N 0.040 121.279 121.223 0.026 0.000 2.044 316 L HA -0.035 4.305 4.340 0.000 0.000 0.205 316 L C 3.159 180.176 176.870 0.245 0.000 1.075 316 L CA 1.434 56.320 54.840 0.077 0.000 0.747 316 L CB -0.839 41.207 42.059 -0.022 0.000 0.903 316 L HN 0.128 nan 8.230 nan 0.000 0.435 317 T N -0.224 114.333 114.554 0.005 0.000 2.822 317 T HA -0.199 4.151 4.350 0.000 0.000 0.270 317 T C 1.552 176.263 174.700 0.019 0.000 1.064 317 T CA 1.435 63.348 62.100 -0.312 0.000 1.131 317 T CB 0.001 68.398 68.868 -0.784 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.658 121.342 120.570 0.191 0.000 4.160 318 I HA 0.094 4.264 4.170 0.000 0.000 0.325 318 I C 2.032 178.264 176.117 0.193 0.000 1.455 318 I CA -0.206 61.247 61.300 0.254 0.000 1.142 318 I CB 0.131 38.301 38.000 0.284 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.556 119.713 119.070 0.144 0.000 2.289 319 H HA -0.321 4.235 4.556 0.000 0.000 0.296 319 H C 1.880 177.257 175.328 0.082 0.000 1.091 319 H CA 1.995 58.079 56.048 0.060 0.000 1.274 319 H CB -1.170 28.676 29.762 0.141 0.000 1.364 319 H HN 0.617 nan 8.280 nan 0.000 0.490 320 W N 2.969 123.734 121.300 -0.892 0.000 2.342 320 W HA -0.134 4.526 4.660 0.000 0.000 0.297 320 W C 2.569 178.894 176.519 -0.324 0.000 1.213 320 W CA 1.673 58.639 57.345 -0.631 0.000 1.251 320 W CB -0.394 28.627 29.460 -0.732 0.000 1.136 320 W HN 0.408 nan 8.180 nan 0.000 0.526 321 G N 0.413 109.138 108.800 -0.126 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 1.480 175.995 174.900 -0.642 0.000 1.183 321 G CA 1.629 46.652 45.100 -0.129 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.090 119.907 119.300 -0.804 0.000 2.432 322 C HA 0.145 4.605 4.460 0.000 0.000 0.277 322 C C 3.552 178.195 174.990 -0.579 0.000 1.249 322 C CA 0.765 59.216 59.018 -0.946 0.000 1.725 322 C CB -1.166 26.235 27.740 -0.565 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.607 123.120 122.820 -0.512 0.000 1.958 323 A HA -0.178 4.142 4.320 0.000 0.000 0.221 323 A C 2.141 179.400 177.584 -0.541 0.000 1.178 323 A CA 1.774 53.508 52.037 -0.506 0.000 0.642 323 A CB -0.661 17.967 19.000 -0.622 0.000 0.816 323 A HN 0.660 nan 8.150 nan 0.000 0.453 324 L N -1.377 119.460 121.223 -0.643 0.000 2.005 324 L HA -0.193 4.147 4.340 0.000 0.000 0.207 324 L C 2.692 179.431 176.870 -0.218 0.000 1.072 324 L CA 1.785 56.361 54.840 -0.439 0.000 0.744 324 L CB -0.654 41.185 42.059 -0.367 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.354 120.428 120.200 -0.210 0.000 2.086 325 E HA -0.218 4.133 4.350 0.000 0.000 0.200 325 E C 2.062 178.635 176.600 -0.046 0.000 1.012 325 E CA 1.707 58.065 56.400 -0.069 0.000 0.812 325 E CB -0.340 29.288 29.700 -0.118 0.000 0.743 325 E HN 0.188 nan 8.360 nan 0.000 0.453 326 V N 0.663 120.506 119.914 -0.118 0.000 2.287 326 V HA -0.320 3.800 4.120 0.000 0.000 0.248 326 V C 2.374 178.499 176.094 0.052 0.000 1.053 326 V CA 1.972 64.247 62.300 -0.042 0.000 1.027 326 V CB -1.064 30.702 31.823 -0.095 0.000 0.646 326 V HN 0.496 nan 8.190 nan 0.000 0.447 327 A N -0.385 122.441 122.820 0.010 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 0.333 0.000 1.182 327 A CA 2.438 54.579 52.037 0.173 0.000 0.633 327 A CB -0.558 18.468 19.000 0.044 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.252 120.248 120.400 0.166 0.000 2.001 328 K HA -0.151 4.169 4.320 0.000 0.000 0.214 328 K C 1.912 178.606 176.600 0.157 0.000 1.050 328 K CA 1.865 58.248 56.287 0.159 0.000 0.934 328 K CB -0.395 32.162 32.500 0.095 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.082 121.379 121.223 0.123 0.000 2.083 329 L HA -0.156 4.184 4.340 0.000 0.000 0.209 329 L C 2.504 179.420 176.870 0.076 0.000 1.083 329 L CA 1.034 55.925 54.840 0.085 0.000 0.752 329 L CB -0.612 41.491 42.059 0.074 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 F N 1.467 121.405 119.950 -0.019 0.000 2.161 330 F HA -0.143 4.384 4.527 0.000 0.000 0.300 330 F C 2.167 177.860 175.800 -0.178 0.000 1.089 330 F CA 1.407 59.349 58.000 -0.096 0.000 1.282 330 F CB -0.560 38.384 39.000 -0.092 0.000 1.010 330 F HN -0.028 nan 8.300 nan 0.000 0.485 331 G N 0.751 109.543 108.800 -0.013 0.000 2.421 331 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 331 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 331 G C 1.775 176.561 174.900 -0.191 0.000 1.171 331 G CA 0.703 45.734 45.100 -0.114 0.000 0.775 331 G HN 0.189 nan 8.290 nan 0.000 0.543 332 K N 0.432 120.783 120.400 -0.082 0.000 2.044 332 K HA -0.075 4.245 4.320 0.000 0.000 0.210 332 K C 2.587 179.093 176.600 -0.158 0.000 1.049 332 K CA 0.916 57.156 56.287 -0.078 0.000 0.927 332 K CB -1.224 31.256 32.500 -0.032 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.016 121.793 119.914 -0.228 0.000 2.282 333 V HA -0.258 3.863 4.120 0.000 0.000 0.249 333 V C 2.473 178.360 176.094 -0.345 0.000 1.057 333 V CA 1.646 63.780 62.300 -0.277 0.000 1.032 333 V CB -0.413 31.200 31.823 -0.351 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.656 120.255 121.223 -0.519 0.000 2.083 334 L HA -0.197 4.143 4.340 0.000 0.000 0.209 334 L C 2.528 179.266 176.870 -0.219 0.000 1.083 334 L CA 1.649 56.238 54.840 -0.418 0.000 0.752 334 L CB -0.695 41.065 42.059 -0.500 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.268 120.368 120.200 -0.167 0.000 2.038 335 E HA -0.251 4.099 4.350 0.000 0.000 0.195 335 E C 2.035 178.587 176.600 -0.081 0.000 1.000 335 E CA 1.502 57.848 56.400 -0.089 0.000 0.803 335 E CB -0.170 29.497 29.700 -0.055 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.678 120.823 120.200 -0.091 0.000 2.130 336 E HA -0.197 4.153 4.350 0.000 0.000 0.196 336 E C 1.939 178.496 176.600 -0.072 0.000 0.998 336 E CA 0.828 57.185 56.400 -0.072 0.000 0.806 336 E CB -0.208 29.448 29.700 -0.074 0.000 0.738 336 E HN 0.197 nan 8.360 nan 0.000 0.459 337 R N 0.592 121.034 120.500 -0.098 0.000 2.323 337 R HA 0.041 4.381 4.340 0.000 0.000 0.198 337 R C 0.071 176.331 176.300 -0.066 0.000 0.988 337 R CA 0.078 56.128 56.100 -0.083 0.000 1.041 337 R CB -0.080 30.156 30.300 -0.106 0.000 0.926 337 R HN 0.124 nan 8.270 nan 0.000 0.476 338 N N 0.447 119.109 118.700 -0.064 0.000 2.780 338 N HA -0.194 4.546 4.740 0.000 0.000 0.248 338 N C -0.481 175.003 175.510 -0.044 0.000 1.102 338 N CA 1.110 54.133 53.050 -0.045 0.000 0.697 338 N CB -1.014 37.454 38.487 -0.031 0.000 1.028 338 N HN 0.178 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.183 121.223 -0.066 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 339 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502