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 1zbx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKTLKDLQGW EIITTDEQGN XXXXXXXXXX XXXXXTEHYL KRSSDGIKLG DATA SEQUENCE RGDSVVMHNE AAGTYSVYMI QELRLNTLNN VVELWALTYL RWFEVNPLAH DATA SEQUENCE YRQFNPDANI LNRPLNYYNK LFSETANKNE LYLTAELAEL QLFNFIRVAN DATA SEQUENCE VMDGSKWEVL KGNVDPERDF TVRYICEPTG EKFVDINIED VKAYIKKVEP DATA SEQUENCE REAQEYLKDL TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 K N -0.398 120.008 120.400 0.011 0.000 2.482 3 K HA 0.820 5.140 4.320 0.002 0.000 0.257 3 K C -0.805 175.801 176.600 0.010 0.000 0.969 3 K CA -0.661 55.633 56.287 0.012 0.000 0.842 3 K CB 2.407 34.916 32.500 0.015 0.000 1.359 3 K HN 0.213 nan 8.250 nan 0.000 0.441 4 T N 0.484 115.044 114.554 0.010 0.000 2.896 4 T HA 0.538 4.889 4.350 0.002 0.000 0.297 4 T C -1.555 173.152 174.700 0.011 0.000 1.108 4 T CA -0.776 61.329 62.100 0.008 0.000 1.004 4 T CB 0.875 69.745 68.868 0.005 0.000 1.159 4 T HN 0.381 nan 8.240 nan 0.000 0.499 5 L N 3.332 124.560 121.223 0.010 0.000 2.287 5 L HA 0.590 4.931 4.340 0.002 0.000 0.287 5 L C -0.034 176.844 176.870 0.013 0.000 1.022 5 L CA -0.828 54.019 54.840 0.012 0.000 0.814 5 L CB 1.586 43.651 42.059 0.011 0.000 1.217 5 L HN 0.589 nan 8.230 nan 0.000 0.420 6 K N 1.833 122.244 120.400 0.018 0.000 2.203 6 K HA 0.285 4.606 4.320 0.002 0.000 0.251 6 K C -0.928 175.690 176.600 0.031 0.000 0.944 6 K CA -0.707 55.593 56.287 0.022 0.000 0.829 6 K CB 1.791 34.305 32.500 0.023 0.000 1.125 6 K HN 0.434 nan 8.250 nan 0.000 0.430 7 D N 3.114 123.535 120.400 0.036 0.000 2.264 7 D HA 0.114 4.755 4.640 0.002 0.000 0.250 7 D C -0.549 175.798 176.300 0.078 0.000 1.113 7 D CA -0.260 53.768 54.000 0.047 0.000 0.871 7 D CB 0.655 41.479 40.800 0.040 0.000 1.167 7 D HN 0.391 nan 8.370 nan 0.000 0.447 8 L N 4.410 125.690 121.223 0.095 0.000 2.448 8 L HA 0.114 4.455 4.340 0.002 0.000 0.278 8 L C 0.605 177.616 176.870 0.234 0.000 1.201 8 L CA -0.258 54.681 54.840 0.164 0.000 1.036 8 L CB -0.235 41.896 42.059 0.121 0.000 1.325 8 L HN 0.406 nan 8.230 nan 0.000 0.441 9 Q N 1.756 121.676 119.800 0.200 0.000 2.286 9 Q HA 0.092 4.433 4.340 0.002 0.000 0.290 9 Q C 1.342 177.424 176.000 0.136 0.000 1.049 9 Q CA 0.898 56.786 55.803 0.142 0.000 0.923 9 Q CB 0.572 29.372 28.738 0.104 0.000 1.183 9 Q HN 0.846 nan 8.270 nan 0.000 0.383 10 G N 1.546 110.356 108.800 0.016 0.000 2.304 10 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 10 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 10 G C -0.439 174.311 174.900 -0.251 0.000 1.014 10 G CA 0.035 45.043 45.100 -0.153 0.000 0.619 10 G HN 0.615 nan 8.290 nan 0.000 0.525 11 W N 0.958 122.252 121.300 -0.010 0.000 2.359 11 W HA 0.704 5.365 4.660 0.001 0.000 0.344 11 W C 0.545 177.041 176.519 -0.039 0.000 1.170 11 W CA -0.167 57.160 57.345 -0.030 0.000 1.296 11 W CB 0.890 30.323 29.460 -0.045 0.000 1.197 11 W HN 0.280 nan 8.180 nan 0.000 0.618 12 E N 1.742 122.074 120.200 0.221 0.000 2.304 12 E HA 0.369 4.720 4.350 0.002 0.000 0.277 12 E C -1.389 175.222 176.600 0.017 0.000 0.898 12 E CA -0.619 55.827 56.400 0.076 0.000 0.764 12 E CB 1.353 31.067 29.700 0.023 0.000 1.216 12 E HN 0.435 nan 8.360 nan 0.000 0.419 13 I N 4.580 125.114 120.570 -0.061 0.000 2.519 13 I HA 0.311 4.482 4.170 0.002 0.000 0.287 13 I C 0.120 176.093 176.117 -0.239 0.000 1.047 13 I CA -0.432 60.765 61.300 -0.171 0.000 1.381 13 I CB 0.790 38.651 38.000 -0.231 0.000 1.417 13 I HN 0.455 nan 8.210 nan 0.000 0.540 14 I N 4.369 124.706 120.570 -0.388 0.000 2.498 14 I HA 0.296 4.467 4.170 0.002 0.000 0.290 14 I C -0.543 175.407 176.117 -0.277 0.000 1.032 14 I CA -0.398 60.645 61.300 -0.427 0.000 1.073 14 I CB 2.213 39.714 38.000 -0.833 0.000 1.251 14 I HN 0.521 nan 8.210 nan 0.000 0.426 15 T N 3.702 118.212 114.554 -0.074 0.000 2.823 15 T HA 0.704 5.055 4.350 0.002 0.000 0.279 15 T C 0.080 174.825 174.700 0.075 0.000 0.998 15 T CA -0.554 61.627 62.100 0.136 0.000 0.994 15 T CB 1.818 70.788 68.868 0.170 0.000 0.960 15 T HN 0.847 nan 8.240 nan 0.000 0.448 16 T N -0.873 113.740 114.554 0.098 0.000 2.627 16 T HA 0.632 4.983 4.350 0.002 0.000 0.294 16 T C -0.618 174.116 174.700 0.057 0.000 1.230 16 T CA -0.052 62.097 62.100 0.083 0.000 1.084 16 T CB 1.655 70.604 68.868 0.135 0.000 1.693 16 T HN 0.516 nan 8.240 nan 0.000 0.465 17 D N -1.819 118.617 120.400 0.060 0.000 1.149 17 D HA 0.034 4.675 4.640 0.002 0.000 0.854 17 D C 0.849 177.175 176.300 0.043 0.000 0.417 17 D CA 0.249 54.272 54.000 0.038 0.000 1.373 17 D CB -0.198 40.613 40.800 0.019 0.000 1.015 17 D HN 0.388 nan 8.370 nan 0.000 0.406 18 E N -0.576 119.654 120.200 0.049 0.000 2.583 18 E HA 0.288 4.639 4.350 0.002 0.000 0.204 18 E C 0.265 176.903 176.600 0.063 0.000 0.860 18 E CA 0.544 56.972 56.400 0.047 0.000 1.473 18 E CB 1.895 31.614 29.700 0.032 0.000 1.469 18 E HN 0.295 nan 8.360 nan 0.000 0.788 19 Q N -1.645 118.193 119.800 0.063 0.000 3.048 19 Q HA 0.431 4.772 4.340 0.002 0.000 0.334 19 Q C -1.446 174.581 176.000 0.045 0.000 0.819 19 Q CA 0.393 56.236 55.803 0.066 0.000 0.953 19 Q CB 0.280 29.053 28.738 0.058 0.000 1.399 19 Q HN 0.273 nan 8.270 nan 0.000 0.496 20 G N -1.172 107.649 108.800 0.034 0.000 2.339 20 G HA2 0.484 4.444 3.960 0.002 0.000 0.381 20 G HA3 0.484 4.444 3.960 0.002 0.000 0.381 20 G C -1.387 173.523 174.900 0.016 0.000 1.400 20 G CA 0.225 45.339 45.100 0.024 0.000 1.002 20 G HN 1.250 nan 8.290 nan 0.000 0.633 38 E N 2.040 122.123 120.200 -0.195 0.000 2.256 38 E HA 0.548 4.899 4.350 0.002 0.000 0.267 38 E C -0.838 175.740 176.600 -0.036 0.000 0.892 38 E CA -0.693 55.645 56.400 -0.102 0.000 0.775 38 E CB 2.525 32.240 29.700 0.025 0.000 1.207 38 E HN 0.826 nan 8.360 nan 0.000 0.420 39 H N 0.346 119.457 119.070 0.069 0.000 2.985 39 H HA 0.529 5.086 4.556 0.002 0.000 0.360 39 H C -1.333 174.089 175.328 0.157 0.000 1.221 39 H CA -1.066 55.006 56.048 0.040 0.000 1.121 39 H CB 2.297 32.064 29.762 0.009 0.000 1.854 39 H HN 0.541 nan 8.280 nan 0.000 0.551 40 Y N -0.417 119.967 120.300 0.140 0.000 2.380 40 Y HA 0.293 4.844 4.550 0.001 0.000 0.320 40 Y C -2.494 173.436 175.900 0.051 0.000 1.272 40 Y CA -1.150 56.995 58.100 0.074 0.000 1.165 40 Y CB 0.001 38.505 38.460 0.073 0.000 1.319 40 Y HN 0.444 nan 8.280 nan 0.000 0.443 41 L N 4.876 126.217 121.223 0.197 0.000 2.397 41 L HA 0.515 4.856 4.340 0.002 0.000 0.271 41 L C 0.043 177.148 176.870 0.391 0.000 1.148 41 L CA -0.455 54.485 54.840 0.166 0.000 0.825 41 L CB 1.251 43.314 42.059 0.007 0.000 1.117 41 L HN 0.772 nan 8.230 nan 0.000 0.456 42 K N 3.168 123.782 120.400 0.356 0.000 2.427 42 K HA 0.395 4.716 4.320 0.002 0.000 0.252 42 K C -1.036 175.646 176.600 0.135 0.000 0.931 42 K CA -0.847 55.617 56.287 0.297 0.000 0.793 42 K CB 1.907 34.538 32.500 0.218 0.000 1.211 42 K HN 0.509 nan 8.250 nan 0.000 0.426 43 R N 3.031 123.436 120.500 -0.158 0.000 2.229 43 R HA 0.174 4.515 4.340 0.002 0.000 0.328 43 R C 0.135 176.261 176.300 -0.289 0.000 1.009 43 R CA -0.090 55.662 56.100 -0.579 0.000 0.864 43 R CB 1.009 30.699 30.300 -1.016 0.000 1.085 43 R HN 0.836 nan 8.270 nan 0.000 0.453 44 S N 2.145 117.699 115.700 -0.244 0.000 2.369 44 S HA -0.269 4.202 4.470 0.002 0.000 0.225 44 S C 1.863 176.393 174.600 -0.117 0.000 1.043 44 S CA 2.056 60.175 58.200 -0.135 0.000 1.074 44 S CB -0.328 62.806 63.200 -0.110 0.000 0.962 44 S HN 0.887 nan 8.310 nan 0.000 0.433 45 S N 3.556 119.170 115.700 -0.143 0.000 2.444 45 S HA -0.253 4.218 4.470 0.002 0.000 0.225 45 S C 1.583 176.139 174.600 -0.073 0.000 1.042 45 S CA 1.726 59.867 58.200 -0.098 0.000 1.132 45 S CB -1.131 62.008 63.200 -0.102 0.000 1.099 45 S HN 0.749 nan 8.310 nan 0.000 0.417 46 D N 0.096 120.448 120.400 -0.081 0.000 2.333 46 D HA 0.191 4.832 4.640 0.002 0.000 0.208 46 D C 1.563 177.843 176.300 -0.033 0.000 0.984 46 D CA 0.828 54.803 54.000 -0.042 0.000 0.873 46 D CB -0.579 40.209 40.800 -0.019 0.000 0.935 46 D HN 0.873 nan 8.370 nan 0.000 0.521 47 G N 2.065 110.830 108.800 -0.059 0.000 2.141 47 G HA2 -0.273 3.688 3.960 0.002 0.000 0.242 47 G HA3 -0.273 3.688 3.960 0.002 0.000 0.242 47 G C 0.533 175.441 174.900 0.014 0.000 0.982 47 G CA 0.181 45.269 45.100 -0.021 0.000 0.662 47 G HN 0.599 nan 8.290 nan 0.000 0.527 48 I N -1.649 118.923 120.570 0.003 0.000 2.948 48 I HA 0.486 4.656 4.170 0.002 0.000 0.290 48 I C 0.301 176.484 176.117 0.111 0.000 1.226 48 I CA 0.108 61.446 61.300 0.064 0.000 1.413 48 I CB 0.407 38.472 38.000 0.108 0.000 1.352 48 I HN 0.035 nan 8.210 nan 0.000 0.597 49 K N 6.194 126.668 120.400 0.123 0.000 2.378 49 K HA 0.679 5.000 4.320 0.002 0.000 0.252 49 K C -1.362 175.315 176.600 0.128 0.000 0.931 49 K CA -0.720 55.663 56.287 0.161 0.000 0.794 49 K CB 2.598 35.106 32.500 0.014 0.000 1.181 49 K HN 0.548 nan 8.250 nan 0.000 0.425 50 L N 1.705 123.042 121.223 0.190 0.000 2.356 50 L HA 0.692 5.033 4.340 0.002 0.000 0.277 50 L C 0.118 177.067 176.870 0.131 0.000 0.996 50 L CA -0.635 54.267 54.840 0.104 0.000 0.822 50 L CB 2.040 44.093 42.059 -0.010 0.000 1.256 50 L HN 0.899 nan 8.230 nan 0.000 0.413 51 G N 1.953 110.808 108.800 0.092 0.000 2.721 51 G HA2 0.452 4.413 3.960 0.002 0.000 0.296 51 G HA3 0.452 4.413 3.960 0.002 0.000 0.296 51 G C -1.281 173.669 174.900 0.083 0.000 1.383 51 G CA -1.003 44.166 45.100 0.115 0.000 0.788 51 G HN 0.408 nan 8.290 nan 0.000 0.500 52 R N -0.516 120.033 120.500 0.081 0.000 2.583 52 R HA 0.340 4.681 4.340 0.002 0.000 0.274 52 R C 1.392 177.731 176.300 0.065 0.000 0.998 52 R CA 1.729 57.870 56.100 0.069 0.000 1.081 52 R CB 0.376 30.706 30.300 0.049 0.000 0.940 52 R HN 1.621 nan 8.270 nan 0.000 0.413 53 G N 2.070 110.919 108.800 0.082 0.000 2.217 53 G HA2 -0.223 3.738 3.960 0.002 0.000 0.246 53 G HA3 -0.223 3.738 3.960 0.002 0.000 0.246 53 G C -0.230 174.739 174.900 0.116 0.000 0.990 53 G CA 0.016 45.172 45.100 0.093 0.000 0.627 53 G HN 0.599 nan 8.290 nan 0.000 0.522 54 D N 0.957 121.426 120.400 0.115 0.000 2.255 54 D HA 0.622 5.263 4.640 0.002 0.000 0.249 54 D C 0.116 176.528 176.300 0.187 0.000 1.078 54 D CA 0.270 54.352 54.000 0.136 0.000 0.896 54 D CB 1.544 42.413 40.800 0.115 0.000 1.194 54 D HN 0.117 nan 8.370 nan 0.000 0.429 55 S N 0.131 115.961 115.700 0.215 0.000 2.509 55 S HA 0.658 5.129 4.470 0.002 0.000 0.297 55 S C -0.286 174.468 174.600 0.257 0.000 1.118 55 S CA -0.796 57.565 58.200 0.268 0.000 1.074 55 S CB 1.629 64.985 63.200 0.259 0.000 1.038 55 S HN 0.336 nan 8.310 nan 0.000 0.498 56 V N 0.093 120.181 119.914 0.291 0.000 2.925 56 V HA 0.741 4.862 4.120 0.002 0.000 0.311 56 V C -0.720 175.515 176.094 0.235 0.000 1.104 56 V CA -0.904 61.585 62.300 0.315 0.000 0.954 56 V CB 1.521 33.622 31.823 0.463 0.000 1.022 56 V HN 0.508 nan 8.190 nan 0.000 0.427 57 V N 5.767 125.748 119.914 0.111 0.000 2.432 57 V HA 0.502 4.623 4.120 0.002 0.000 0.271 57 V C 0.226 176.355 176.094 0.058 0.000 1.046 57 V CA -0.084 62.245 62.300 0.048 0.000 0.945 57 V CB 1.005 32.769 31.823 -0.098 0.000 0.992 57 V HN 0.851 nan 8.190 nan 0.000 0.471 58 M N 3.361 123.089 119.600 0.214 0.000 2.598 58 M HA 0.422 4.903 4.480 0.002 0.000 0.317 58 M C -0.467 175.979 176.300 0.243 0.000 1.179 58 M CA -0.908 54.517 55.300 0.208 0.000 0.936 58 M CB 1.603 34.358 32.600 0.259 0.000 1.713 58 M HN 0.763 nan 8.290 nan 0.000 0.460 59 H N 2.266 121.399 119.070 0.105 0.000 2.722 59 H HA 0.248 4.805 4.556 0.001 0.000 0.328 59 H C -0.632 174.765 175.328 0.115 0.000 1.067 59 H CA 0.603 56.723 56.048 0.120 0.000 1.447 59 H CB 0.541 30.359 29.762 0.093 0.000 1.469 59 H HN 0.512 nan 8.280 nan 0.000 0.544 60 N N 4.537 122.989 118.700 -0.413 0.000 2.776 60 N HA 0.014 4.755 4.740 0.002 0.000 0.245 60 N C 0.569 175.858 175.510 -0.368 0.000 1.121 60 N CA -0.300 52.592 53.050 -0.263 0.000 0.852 60 N CB 0.749 39.202 38.487 -0.057 0.000 1.142 60 N HN 0.796 nan 8.380 nan 0.000 0.514 61 E N 3.243 123.221 120.200 -0.369 0.000 2.068 61 E HA -0.197 4.154 4.350 0.002 0.000 0.207 61 E C 1.581 178.147 176.600 -0.056 0.000 1.032 61 E CA 2.222 58.536 56.400 -0.143 0.000 0.839 61 E CB -0.180 29.545 29.700 0.041 0.000 0.758 61 E HN 0.644 nan 8.360 nan 0.000 0.457 62 A N 0.494 123.294 122.820 -0.034 0.000 1.883 62 A HA -0.132 4.189 4.320 0.002 0.000 0.217 62 A C 2.433 180.004 177.584 -0.022 0.000 1.186 62 A CA 2.723 54.752 52.037 -0.014 0.000 0.624 62 A CB -1.091 17.907 19.000 -0.004 0.000 0.822 62 A HN 0.409 nan 8.150 nan 0.000 0.444 63 A N -2.002 120.798 122.820 -0.034 0.000 2.066 63 A HA 0.350 4.671 4.320 0.002 0.000 0.218 63 A C 2.058 179.611 177.584 -0.051 0.000 1.157 63 A CA 1.474 53.494 52.037 -0.029 0.000 0.670 63 A CB -1.056 17.941 19.000 -0.004 0.000 0.804 63 A HN 2.035 nan 8.150 nan 0.000 0.453 64 G N -1.962 106.807 108.800 -0.052 0.000 2.160 64 G HA2 -0.117 3.844 3.960 0.002 0.000 0.251 64 G HA3 -0.117 3.844 3.960 0.002 0.000 0.251 64 G C 0.316 175.207 174.900 -0.016 0.000 1.008 64 G CA 1.192 46.278 45.100 -0.024 0.000 0.724 64 G HN 1.562 nan 8.290 nan 0.000 0.514 65 T N -1.576 112.962 114.554 -0.027 0.000 2.733 65 T HA 0.536 4.887 4.350 0.002 0.000 0.312 65 T C -0.213 174.509 174.700 0.037 0.000 1.590 65 T CA -0.006 62.099 62.100 0.009 0.000 1.005 65 T CB 0.755 69.556 68.868 -0.111 0.000 1.528 65 T HN 1.383 nan 8.240 nan 0.000 0.496 66 Y N 0.892 121.255 120.300 0.105 0.000 2.357 66 Y HA 0.768 5.319 4.550 0.001 0.000 0.340 66 Y C 0.059 176.008 175.900 0.082 0.000 1.260 66 Y CA -0.555 57.605 58.100 0.100 0.000 1.425 66 Y CB 0.472 39.008 38.460 0.128 0.000 1.326 66 Y HN 0.423 nan 8.280 nan 0.000 0.580 67 S N 1.298 117.134 115.700 0.228 0.000 2.542 67 S HA 0.699 5.170 4.470 0.002 0.000 0.293 67 S C -1.169 173.472 174.600 0.069 0.000 1.089 67 S CA -0.858 57.352 58.200 0.018 0.000 0.961 67 S CB 1.806 64.967 63.200 -0.065 0.000 1.062 67 S HN 0.603 nan 8.310 nan 0.000 0.483 68 V N 2.923 122.748 119.914 -0.148 0.000 2.581 68 V HA 0.640 4.761 4.120 0.002 0.000 0.303 68 V C -1.389 174.680 176.094 -0.041 0.000 1.041 68 V CA -0.569 61.694 62.300 -0.060 0.000 0.907 68 V CB 1.046 32.665 31.823 -0.340 0.000 0.994 68 V HN 0.869 nan 8.190 nan 0.000 0.442 69 Y N 1.872 122.348 120.300 0.292 0.000 2.638 69 Y HA 0.681 5.232 4.550 0.001 0.000 0.339 69 Y C -0.056 176.034 175.900 0.316 0.000 1.084 69 Y CA -1.103 57.157 58.100 0.267 0.000 1.068 69 Y CB 2.104 40.630 38.460 0.110 0.000 1.294 69 Y HN 0.534 nan 8.280 nan 0.000 0.480 70 M N 2.624 122.404 119.600 0.301 0.000 2.134 70 M HA 0.514 4.995 4.480 0.002 0.000 0.310 70 M C -1.581 174.817 176.300 0.164 0.000 0.966 70 M CA -0.503 54.934 55.300 0.230 0.000 0.922 70 M CB 0.708 33.359 32.600 0.086 0.000 1.537 70 M HN 0.653 nan 8.290 nan 0.000 0.424 71 I N 4.650 125.313 120.570 0.155 0.000 2.752 71 I HA -0.157 4.014 4.170 0.002 0.000 0.286 71 I C 1.015 177.195 176.117 0.105 0.000 1.180 71 I CA 0.376 61.742 61.300 0.111 0.000 1.404 71 I CB 0.651 38.703 38.000 0.086 0.000 1.389 71 I HN 0.804 nan 8.210 nan 0.000 0.549 72 Q N 6.285 126.154 119.800 0.115 0.000 2.259 72 Q HA 0.113 4.454 4.340 0.002 0.000 0.201 72 Q C 0.261 176.316 176.000 0.092 0.000 0.938 72 Q CA 0.792 56.658 55.803 0.104 0.000 0.872 72 Q CB 0.557 29.368 28.738 0.122 0.000 0.971 72 Q HN 0.723 nan 8.270 nan 0.000 0.494 73 E N -0.954 119.321 120.200 0.126 0.000 2.388 73 E HA 0.269 4.619 4.350 0.002 0.000 0.281 73 E C -1.812 174.878 176.600 0.149 0.000 1.046 73 E CA -0.560 55.904 56.400 0.107 0.000 0.825 73 E CB 0.636 30.368 29.700 0.054 0.000 1.243 73 E HN 0.198 nan 8.360 nan 0.000 0.438 74 L N 3.964 125.262 121.223 0.126 0.000 2.387 74 L HA 0.473 4.814 4.340 0.002 0.000 0.259 74 L C -0.329 176.631 176.870 0.149 0.000 1.050 74 L CA -0.528 54.393 54.840 0.134 0.000 0.922 74 L CB 0.576 42.712 42.059 0.129 0.000 1.280 74 L HN 0.441 nan 8.230 nan 0.000 0.449 75 R N 2.470 123.070 120.500 0.166 0.000 2.351 75 R HA 0.287 4.628 4.340 0.002 0.000 0.318 75 R C -0.548 175.824 176.300 0.119 0.000 1.055 75 R CA -0.318 55.858 56.100 0.127 0.000 0.968 75 R CB 0.766 31.141 30.300 0.124 0.000 0.974 75 R HN 0.270 nan 8.270 nan 0.000 0.439 76 L N 2.353 123.651 121.223 0.124 0.000 2.303 76 L HA 0.470 4.811 4.340 0.002 0.000 0.266 76 L C -0.773 176.142 176.870 0.075 0.000 1.011 76 L CA -0.842 54.052 54.840 0.090 0.000 0.818 76 L CB 1.963 44.080 42.059 0.097 0.000 1.326 76 L HN 0.406 nan 8.230 nan 0.000 0.435 77 N N -0.690 118.036 118.700 0.044 0.000 2.400 77 N HA 0.308 5.049 4.740 0.002 0.000 0.288 77 N C 0.634 176.166 175.510 0.035 0.000 1.024 77 N CA 0.336 53.408 53.050 0.036 0.000 0.894 77 N CB 1.528 40.029 38.487 0.024 0.000 1.173 77 N HN 0.775 nan 8.380 nan 0.000 0.487 78 T N 0.772 115.348 114.554 0.037 0.000 2.915 78 T HA -0.144 4.207 4.350 0.002 0.000 0.269 78 T C 1.610 176.322 174.700 0.021 0.000 1.071 78 T CA 0.792 62.912 62.100 0.034 0.000 1.132 78 T CB -0.146 68.739 68.868 0.027 0.000 0.878 78 T HN 0.386 nan 8.240 nan 0.000 0.479 79 L N 2.489 123.722 121.223 0.016 0.000 2.013 79 L HA 0.278 4.619 4.340 0.002 0.000 0.204 79 L C 0.317 177.191 176.870 0.007 0.000 1.081 79 L CA 1.191 56.037 54.840 0.011 0.000 0.751 79 L CB -0.757 41.309 42.059 0.010 0.000 0.901 79 L HN 0.550 nan 8.230 nan 0.000 0.440 80 N N -1.703 117.001 118.700 0.007 0.000 2.432 80 N HA 0.194 4.935 4.740 0.002 0.000 0.292 80 N C -0.316 175.191 175.510 -0.004 0.000 1.193 80 N CA -0.636 52.415 53.050 0.002 0.000 0.878 80 N CB -0.084 38.406 38.487 0.005 0.000 1.252 80 N HN -0.002 nan 8.380 nan 0.000 0.520 81 N N -0.424 118.269 118.700 -0.011 0.000 2.482 81 N HA 0.049 4.790 4.740 0.002 0.000 0.220 81 N C -0.646 174.851 175.510 -0.021 0.000 1.255 81 N CA 0.060 53.095 53.050 -0.025 0.000 0.850 81 N CB -0.362 38.109 38.487 -0.026 0.000 1.127 81 N HN 0.354 nan 8.380 nan 0.000 0.475 82 V N 1.322 121.231 119.914 -0.008 0.000 2.508 82 V HA 0.107 4.228 4.120 0.002 0.000 0.281 82 V C 0.558 176.649 176.094 -0.006 0.000 1.041 82 V CA -0.213 62.085 62.300 -0.002 0.000 1.016 82 V CB 1.279 33.109 31.823 0.011 0.000 0.984 82 V HN -0.128 nan 8.190 nan 0.000 0.478 83 V N 4.963 124.866 119.914 -0.019 0.000 2.715 83 V HA 0.537 4.657 4.120 0.002 0.000 0.310 83 V C -0.217 175.865 176.094 -0.019 0.000 1.054 83 V CA -0.784 61.501 62.300 -0.025 0.000 0.928 83 V CB 2.117 33.896 31.823 -0.074 0.000 1.007 83 V HN 0.887 nan 8.190 nan 0.000 0.437 84 E N 2.744 122.960 120.200 0.027 0.000 2.218 84 E HA 0.428 4.779 4.350 0.002 0.000 0.263 84 E C -1.623 174.989 176.600 0.020 0.000 0.879 84 E CA -0.861 55.555 56.400 0.028 0.000 0.762 84 E CB 2.706 32.558 29.700 0.254 0.000 1.166 84 E HN 0.413 nan 8.360 nan 0.000 0.415 85 L N 4.161 125.268 121.223 -0.193 0.000 2.265 85 L HA 0.440 4.781 4.340 0.002 0.000 0.289 85 L C -1.654 175.027 176.870 -0.314 0.000 1.033 85 L CA -0.273 54.461 54.840 -0.177 0.000 0.814 85 L CB 0.169 42.072 42.059 -0.260 0.000 1.203 85 L HN 0.462 nan 8.230 nan 0.000 0.423 86 W N 4.762 126.011 121.300 -0.086 0.000 2.606 86 W HA 0.823 5.485 4.660 0.002 0.000 0.332 86 W C -0.293 176.194 176.519 -0.054 0.000 1.052 86 W CA -0.307 56.994 57.345 -0.073 0.000 1.223 86 W CB 2.036 31.471 29.460 -0.041 0.000 1.383 86 W HN 0.752 nan 8.180 nan 0.000 0.524 87 A N 2.219 125.144 122.820 0.175 0.000 2.612 87 A HA 0.753 5.074 4.320 0.002 0.000 0.293 87 A C -1.665 176.038 177.584 0.199 0.000 1.075 87 A CA -0.924 51.203 52.037 0.151 0.000 0.680 87 A CB 0.934 19.989 19.000 0.092 0.000 1.279 87 A HN 0.605 nan 8.150 nan 0.000 0.411 88 L N 1.208 122.515 121.223 0.140 0.000 2.397 88 L HA 0.408 4.748 4.340 0.002 0.000 0.271 88 L C 0.276 177.177 176.870 0.052 0.000 1.148 88 L CA -0.176 54.696 54.840 0.052 0.000 0.825 88 L CB 1.198 43.213 42.059 -0.074 0.000 1.117 88 L HN 0.742 nan 8.230 nan 0.000 0.456 89 T N 1.406 115.956 114.554 -0.006 0.000 2.799 89 T HA 0.414 4.765 4.350 0.002 0.000 0.286 89 T C -0.508 174.038 174.700 -0.256 0.000 0.973 89 T CA -0.243 61.767 62.100 -0.150 0.000 1.035 89 T CB 0.514 69.336 68.868 -0.076 0.000 0.932 89 T HN 0.160 nan 8.240 nan 0.000 0.469 90 Y N 1.287 121.431 120.300 -0.259 0.000 2.432 90 Y HA 0.576 5.127 4.550 0.002 0.000 0.322 90 Y C 0.362 176.149 175.900 -0.187 0.000 1.246 90 Y CA -1.136 56.868 58.100 -0.159 0.000 1.268 90 Y CB 0.982 39.336 38.460 -0.177 0.000 1.276 90 Y HN 0.328 nan 8.280 nan 0.000 0.499 91 L N 2.490 123.781 121.223 0.112 0.000 2.334 91 L HA 0.569 4.910 4.340 0.002 0.000 0.276 91 L C -0.332 176.544 176.870 0.010 0.000 1.014 91 L CA -0.888 53.929 54.840 -0.039 0.000 0.815 91 L CB 1.848 43.883 42.059 -0.040 0.000 1.268 91 L HN 0.591 nan 8.230 nan 0.000 0.428 92 R N 1.469 121.792 120.500 -0.295 0.000 2.596 92 R HA 0.165 4.506 4.340 0.002 0.000 0.267 92 R C 1.009 177.157 176.300 -0.253 0.000 1.026 92 R CA -0.581 55.386 56.100 -0.222 0.000 1.087 92 R CB 1.067 31.123 30.300 -0.407 0.000 1.132 92 R HN 0.734 nan 8.270 nan 0.000 0.531 93 W N 2.394 123.766 121.300 0.120 0.000 2.277 93 W HA -0.334 4.326 4.660 0.001 0.000 0.327 93 W C 1.159 177.841 176.519 0.271 0.000 1.284 93 W CA 1.561 59.074 57.345 0.280 0.000 1.277 93 W CB -1.180 28.404 29.460 0.207 0.000 1.141 93 W HN 0.688 nan 8.180 nan 0.000 0.482 94 F N 1.557 120.866 119.950 -1.068 0.000 2.722 94 F HA 0.120 4.648 4.527 0.003 0.000 0.298 94 F C 1.492 177.052 175.800 -0.399 0.000 1.175 94 F CA 1.258 58.717 58.000 -0.903 0.000 1.462 94 F CB -1.090 37.044 39.000 -1.443 0.000 1.111 94 F HN -0.019 nan 8.300 nan 0.000 0.592 95 E N 0.331 120.113 120.200 -0.696 0.000 2.501 95 E HA 0.184 4.535 4.350 0.002 0.000 0.201 95 E C -0.012 176.405 176.600 -0.305 0.000 1.016 95 E CA -0.185 55.941 56.400 -0.457 0.000 0.920 95 E CB 0.678 30.043 29.700 -0.560 0.000 1.023 95 E HN 0.225 nan 8.360 nan 0.000 0.474 96 V N 2.579 122.313 119.914 -0.300 0.000 2.649 96 V HA 0.016 4.137 4.120 0.002 0.000 0.292 96 V C 0.477 176.386 176.094 -0.309 0.000 1.055 96 V CA -0.727 61.384 62.300 -0.315 0.000 1.023 96 V CB 1.179 32.724 31.823 -0.464 0.000 0.992 96 V HN 0.225 nan 8.190 nan 0.000 0.480 97 N N 7.142 125.730 118.700 -0.186 0.000 2.416 97 N HA 0.101 4.842 4.740 0.002 0.000 0.265 97 N C -1.176 174.215 175.510 -0.199 0.000 1.195 97 N CA -1.528 51.432 53.050 -0.150 0.000 0.943 97 N CB 1.597 40.033 38.487 -0.085 0.000 1.115 97 N HN 0.365 nan 8.380 nan 0.000 0.481 98 P HA -0.153 nan 4.420 nan 0.000 0.216 98 P C 1.473 178.759 177.300 -0.023 0.000 1.150 98 P CA 1.120 64.102 63.100 -0.197 0.000 0.837 98 P CB 0.465 32.142 31.700 -0.038 0.000 0.786 99 L N -0.966 120.222 121.223 -0.058 0.000 2.131 99 L HA -0.021 4.320 4.340 0.002 0.000 0.206 99 L C 2.862 179.722 176.870 -0.017 0.000 1.087 99 L CA 1.205 55.983 54.840 -0.104 0.000 0.767 99 L CB -1.096 40.861 42.059 -0.170 0.000 0.917 99 L HN -0.058 nan 8.230 nan 0.000 0.441 100 A N -0.593 122.221 122.820 -0.009 0.000 1.877 100 A HA -0.273 4.048 4.320 0.002 0.000 0.216 100 A C 2.292 179.897 177.584 0.035 0.000 1.186 100 A CA 1.594 53.639 52.037 0.014 0.000 0.620 100 A CB -0.967 18.055 19.000 0.036 0.000 0.822 100 A HN 0.453 nan 8.150 nan 0.000 0.443 101 H N -1.976 117.078 119.070 -0.028 0.000 2.289 101 H HA -0.242 4.315 4.556 0.002 0.000 0.296 101 H C 2.026 177.375 175.328 0.036 0.000 1.091 101 H CA 2.513 58.511 56.048 -0.082 0.000 1.274 101 H CB -0.513 29.163 29.762 -0.143 0.000 1.364 101 H HN 0.583 nan 8.280 nan 0.000 0.490 102 Y N 1.424 121.798 120.300 0.123 0.000 2.165 102 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 102 Y C 2.739 178.627 175.900 -0.021 0.000 1.155 102 Y CA 1.693 59.866 58.100 0.122 0.000 1.164 102 Y CB -0.120 38.432 38.460 0.153 0.000 0.978 102 Y HN 0.035 nan 8.280 nan 0.000 0.513 103 R N 0.238 120.786 120.500 0.080 0.000 2.189 103 R HA -0.150 4.191 4.340 0.002 0.000 0.223 103 R C 2.027 178.212 176.300 -0.192 0.000 1.092 103 R CA 1.506 57.584 56.100 -0.036 0.000 0.989 103 R CB -0.358 29.932 30.300 -0.016 0.000 0.876 103 R HN 0.565 nan 8.270 nan 0.000 0.457 104 Q N -1.507 118.086 119.800 -0.344 0.000 2.378 104 Q HA 0.087 4.428 4.340 0.002 0.000 0.216 104 Q C 0.711 176.266 176.000 -0.741 0.000 0.892 104 Q CA 0.358 55.818 55.803 -0.571 0.000 0.931 104 Q CB 0.523 28.800 28.738 -0.769 0.000 1.086 104 Q HN 0.239 nan 8.270 nan 0.000 0.528 105 F N -0.539 119.197 119.950 -0.356 0.000 2.778 105 F HA 0.237 4.765 4.527 0.002 0.000 0.314 105 F C 0.865 176.508 175.800 -0.262 0.000 1.073 105 F CA -0.729 57.068 58.000 -0.339 0.000 1.218 105 F CB 0.578 39.251 39.000 -0.545 0.000 1.037 105 F HN -0.039 nan 8.300 nan 0.000 0.594 106 N N 3.099 121.679 118.700 -0.201 0.000 2.530 106 N HA 0.060 4.801 4.740 0.002 0.000 0.273 106 N C -1.615 173.766 175.510 -0.215 0.000 1.173 106 N CA -1.084 51.779 53.050 -0.312 0.000 0.967 106 N CB 1.406 39.323 38.487 -0.950 0.000 1.109 106 N HN -0.059 nan 8.380 nan 0.000 0.453 107 P HA -0.042 nan 4.420 nan 0.000 0.216 107 P C -0.512 176.756 177.300 -0.053 0.000 1.153 107 P CA 1.300 64.366 63.100 -0.058 0.000 0.848 107 P CB 0.349 32.039 31.700 -0.017 0.000 0.787 108 D N -0.298 120.073 120.400 -0.048 0.000 2.930 108 D HA 0.330 4.971 4.640 0.002 0.000 0.304 108 D C 0.973 177.293 176.300 0.033 0.000 1.298 108 D CA -0.214 53.791 54.000 0.009 0.000 0.949 108 D CB 0.646 41.480 40.800 0.057 0.000 1.013 108 D HN 0.072 nan 8.370 nan 0.000 0.510 109 A N 0.842 123.637 122.820 -0.041 0.000 2.119 109 A HA -0.140 4.181 4.320 0.002 0.000 0.217 109 A C 1.904 179.580 177.584 0.153 0.000 1.153 109 A CA 0.604 52.662 52.037 0.034 0.000 0.692 109 A CB -0.054 18.889 19.000 -0.096 0.000 0.799 109 A HN 0.190 nan 8.150 nan 0.000 0.458 110 N N 0.276 119.026 118.700 0.084 0.000 2.272 110 N HA -0.074 4.667 4.740 0.002 0.000 0.185 110 N C 0.218 175.781 175.510 0.089 0.000 1.014 110 N CA 0.837 53.928 53.050 0.067 0.000 0.870 110 N CB -0.097 38.413 38.487 0.039 0.000 0.975 110 N HN 0.325 nan 8.380 nan 0.000 0.433 111 I N 1.565 122.218 120.570 0.138 0.000 2.304 111 I HA 0.167 4.338 4.170 0.002 0.000 0.291 111 I C 0.249 176.461 176.117 0.158 0.000 1.018 111 I CA -0.069 61.305 61.300 0.124 0.000 1.260 111 I CB 0.961 39.029 38.000 0.113 0.000 1.390 111 I HN -0.100 nan 8.210 nan 0.000 0.475 112 L N 6.699 127.970 121.223 0.080 0.000 2.892 112 L HA 0.298 4.639 4.340 0.002 0.000 0.251 112 L C 1.261 178.182 176.870 0.086 0.000 1.339 112 L CA -0.174 54.693 54.840 0.046 0.000 0.900 112 L CB 0.155 42.145 42.059 -0.115 0.000 1.246 112 L HN 0.504 nan 8.230 nan 0.000 0.524 113 N N 0.855 119.596 118.700 0.069 0.000 2.084 113 N HA -0.056 4.685 4.740 0.002 0.000 0.190 113 N C 0.788 176.292 175.510 -0.011 0.000 1.030 113 N CA 0.976 54.029 53.050 0.005 0.000 0.849 113 N CB 0.132 38.589 38.487 -0.050 0.000 1.012 113 N HN 0.445 nan 8.380 nan 0.000 0.423 114 R N 1.430 121.885 120.500 -0.076 0.000 2.679 114 R HA 0.208 4.549 4.340 0.002 0.000 0.269 114 R C -2.062 174.274 176.300 0.059 0.000 1.076 114 R CA -1.174 54.812 56.100 -0.189 0.000 1.160 114 R CB -0.326 29.490 30.300 -0.808 0.000 1.054 114 R HN 0.162 nan 8.270 nan 0.000 0.507 115 P HA -0.058 nan 4.420 nan 0.000 0.271 115 P C 0.624 178.036 177.300 0.187 0.000 1.218 115 P CA -0.267 62.889 63.100 0.095 0.000 0.780 115 P CB 0.653 32.381 31.700 0.046 0.000 0.901 116 L N 3.520 124.869 121.223 0.209 0.000 2.123 116 L HA -0.298 4.043 4.340 0.002 0.000 0.217 116 L C 2.018 179.012 176.870 0.207 0.000 1.081 116 L CA 2.539 57.528 54.840 0.247 0.000 0.772 116 L CB -1.447 40.692 42.059 0.133 0.000 0.890 116 L HN 0.493 nan 8.230 nan 0.000 0.437 117 N N -1.281 117.497 118.700 0.130 0.000 2.223 117 N HA -0.322 4.419 4.740 0.002 0.000 0.185 117 N C 1.969 177.519 175.510 0.066 0.000 1.016 117 N CA 2.115 55.220 53.050 0.092 0.000 0.863 117 N CB -1.313 37.214 38.487 0.067 0.000 0.983 117 N HN 0.654 nan 8.380 nan 0.000 0.429 118 Y N 0.389 120.629 120.300 -0.100 0.000 2.242 118 Y HA -0.154 4.397 4.550 0.002 0.000 0.291 118 Y C 1.543 177.272 175.900 -0.285 0.000 1.137 118 Y CA 1.415 59.370 58.100 -0.242 0.000 1.181 118 Y CB -0.377 37.828 38.460 -0.426 0.000 0.989 118 Y HN -0.013 nan 8.280 nan 0.000 0.527 119 Y N -0.026 120.318 120.300 0.074 0.000 2.395 119 Y HA -0.148 4.403 4.550 0.002 0.000 0.293 119 Y C 2.283 178.207 175.900 0.039 0.000 1.123 119 Y CA 0.956 59.059 58.100 0.005 0.000 1.227 119 Y CB -0.402 38.078 38.460 0.033 0.000 1.012 119 Y HN 0.169 nan 8.280 nan 0.000 0.552 120 N N 0.520 119.319 118.700 0.164 0.000 2.142 120 N HA -0.175 4.566 4.740 0.002 0.000 0.186 120 N C 1.854 177.460 175.510 0.160 0.000 1.023 120 N CA 1.243 54.402 53.050 0.182 0.000 0.852 120 N CB -0.266 38.305 38.487 0.140 0.000 0.998 120 N HN 0.351 nan 8.380 nan 0.000 0.424 121 K N 0.669 121.080 120.400 0.017 0.000 2.025 121 K HA -0.087 4.234 4.320 0.002 0.000 0.207 121 K C 2.061 178.610 176.600 -0.084 0.000 1.049 121 K CA 0.632 56.894 56.287 -0.043 0.000 0.933 121 K CB -0.216 32.211 32.500 -0.122 0.000 0.714 121 K HN -0.016 nan 8.250 nan 0.000 0.438 122 L N 1.003 122.106 121.223 -0.200 0.000 1.971 122 L HA -0.186 4.155 4.340 0.002 0.000 0.215 122 L C 2.194 179.090 176.870 0.044 0.000 1.072 122 L CA 1.825 56.577 54.840 -0.148 0.000 0.758 122 L CB -0.824 41.109 42.059 -0.210 0.000 0.889 122 L HN 0.260 nan 8.230 nan 0.000 0.433 123 F N -0.544 119.422 119.950 0.027 0.000 2.095 123 F HA -0.246 4.282 4.527 0.001 0.000 0.298 123 F C 2.852 178.679 175.800 0.046 0.000 1.104 123 F CA 1.919 59.950 58.000 0.053 0.000 1.232 123 F CB -0.834 38.215 39.000 0.082 0.000 0.987 123 F HN 0.230 nan 8.300 nan 0.000 0.475 124 S N -0.315 115.422 115.700 0.061 0.000 2.399 124 S HA -0.193 4.278 4.470 0.002 0.000 0.231 124 S C 1.717 176.148 174.600 -0.282 0.000 1.022 124 S CA 1.626 59.793 58.200 -0.055 0.000 0.983 124 S CB -0.520 62.824 63.200 0.240 0.000 0.803 124 S HN 0.635 nan 8.310 nan 0.000 0.480 125 E N -0.150 119.943 120.200 -0.180 0.000 2.479 125 E HA 0.044 4.395 4.350 0.002 0.000 0.193 125 E C 1.250 177.740 176.600 -0.182 0.000 1.049 125 E CA 0.901 57.195 56.400 -0.176 0.000 0.870 125 E CB 0.296 29.930 29.700 -0.111 0.000 0.944 125 E HN 0.768 nan 8.360 nan 0.000 0.492 126 T N -3.093 111.327 114.554 -0.222 0.000 3.016 126 T HA 0.394 4.745 4.350 0.002 0.000 0.271 126 T C 0.622 175.171 174.700 -0.252 0.000 0.968 126 T CA -0.225 61.770 62.100 -0.175 0.000 0.891 126 T CB 0.567 69.391 68.868 -0.073 0.000 1.149 126 T HN 0.060 nan 8.240 nan 0.000 0.524 127 A N 2.191 124.736 122.820 -0.457 0.000 2.322 127 A HA 0.623 4.944 4.320 0.002 0.000 0.269 127 A C 0.250 177.615 177.584 -0.365 0.000 1.094 127 A CA -0.627 51.102 52.037 -0.513 0.000 0.807 127 A CB 0.133 18.529 19.000 -1.007 0.000 1.047 127 A HN 0.343 nan 8.150 nan 0.000 0.487 128 N N 0.979 119.538 118.700 -0.235 0.000 2.415 128 N HA 0.061 4.802 4.740 0.002 0.000 0.250 128 N C 0.371 175.764 175.510 -0.195 0.000 1.127 128 N CA 0.095 53.033 53.050 -0.187 0.000 0.945 128 N CB 0.404 38.782 38.487 -0.182 0.000 1.196 128 N HN 0.565 nan 8.380 nan 0.000 0.499 129 K N 2.219 122.434 120.400 -0.309 0.000 2.585 129 K HA -0.055 4.266 4.320 0.002 0.000 0.194 129 K C 0.063 176.707 176.600 0.073 0.000 1.037 129 K CA 0.689 56.756 56.287 -0.366 0.000 0.964 129 K CB 0.118 32.224 32.500 -0.657 0.000 0.787 129 K HN 0.497 nan 8.250 nan 0.000 0.488 130 N N 0.463 119.175 118.700 0.020 0.000 2.200 130 N HA -0.004 4.737 4.740 0.002 0.000 0.224 130 N C -0.921 174.554 175.510 -0.058 0.000 1.179 130 N CA -0.050 53.051 53.050 0.084 0.000 0.877 130 N CB 0.737 39.212 38.487 -0.021 0.000 1.072 130 N HN 0.133 nan 8.380 nan 0.000 0.519 131 E N 1.412 121.530 120.200 -0.136 0.000 2.167 131 E HA 0.213 4.564 4.350 0.002 0.000 0.284 131 E C -0.595 175.927 176.600 -0.130 0.000 1.016 131 E CA -0.264 55.965 56.400 -0.285 0.000 0.817 131 E CB 0.612 30.115 29.700 -0.327 0.000 1.080 131 E HN 0.144 nan 8.360 nan 0.000 0.397 132 L N 3.729 124.829 121.223 -0.204 0.000 2.416 132 L HA 0.432 4.773 4.340 0.002 0.000 0.263 132 L C -0.861 175.858 176.870 -0.251 0.000 1.065 132 L CA -1.051 53.719 54.840 -0.117 0.000 0.798 132 L CB 0.758 42.632 42.059 -0.308 0.000 1.267 132 L HN 0.587 nan 8.230 nan 0.000 0.467 133 Y N 0.560 120.994 120.300 0.223 0.000 2.329 133 Y HA 0.365 4.916 4.550 0.001 0.000 0.328 133 Y C -0.215 175.836 175.900 0.253 0.000 0.992 133 Y CA -0.733 57.533 58.100 0.277 0.000 1.151 133 Y CB 1.700 40.330 38.460 0.282 0.000 1.150 133 Y HN 0.243 nan 8.280 nan 0.000 0.450 134 L N 3.642 125.047 121.223 0.304 0.000 2.467 134 L HA 0.618 4.959 4.340 0.002 0.000 0.270 134 L C 0.352 177.231 176.870 0.014 0.000 1.205 134 L CA 0.559 55.430 54.840 0.052 0.000 0.828 134 L CB 0.721 42.784 42.059 0.007 0.000 1.101 134 L HN 0.830 nan 8.230 nan 0.000 0.479 135 T N 0.747 115.243 114.554 -0.097 0.000 2.843 135 T HA 0.685 5.036 4.350 0.002 0.000 0.302 135 T C 0.065 174.713 174.700 -0.087 0.000 1.232 135 T CA -0.278 61.777 62.100 -0.076 0.000 1.009 135 T CB 1.305 70.129 68.868 -0.073 0.000 1.254 135 T HN 0.708 nan 8.240 nan 0.000 0.504 136 A N 0.175 122.957 122.820 -0.064 0.000 2.275 136 A HA 0.340 4.661 4.320 0.002 0.000 0.212 136 A C 0.739 178.316 177.584 -0.012 0.000 1.201 136 A CA -0.081 51.932 52.037 -0.041 0.000 0.843 136 A CB -0.647 18.326 19.000 -0.045 0.000 0.873 136 A HN 0.879 nan 8.150 nan 0.000 0.492 137 E N 0.864 121.057 120.200 -0.011 0.000 2.299 137 E HA 0.335 4.686 4.350 0.002 0.000 0.272 137 E C -0.804 175.845 176.600 0.080 0.000 1.043 137 E CA -0.254 56.161 56.400 0.025 0.000 0.895 137 E CB 0.263 29.970 29.700 0.012 0.000 1.011 137 E HN 0.452 nan 8.360 nan 0.000 0.432 138 L N 3.354 124.652 121.223 0.124 0.000 2.399 138 L HA 0.626 4.967 4.340 0.002 0.000 0.266 138 L C -0.036 176.991 176.870 0.262 0.000 1.114 138 L CA -0.554 54.418 54.840 0.220 0.000 0.804 138 L CB 1.454 43.671 42.059 0.262 0.000 1.146 138 L HN 0.649 nan 8.230 nan 0.000 0.451 139 A N 1.781 124.741 122.820 0.233 0.000 2.520 139 A HA 0.451 4.772 4.320 0.002 0.000 0.298 139 A C -1.057 176.331 177.584 -0.326 0.000 1.051 139 A CA -0.580 51.471 52.037 0.023 0.000 0.690 139 A CB 1.583 20.631 19.000 0.079 0.000 1.281 139 A HN 0.698 nan 8.150 nan 0.000 0.402 140 E N 2.041 121.795 120.200 -0.744 0.000 2.259 140 E HA 0.539 4.890 4.350 0.002 0.000 0.281 140 E C -1.087 175.092 176.600 -0.701 0.000 1.027 140 E CA -0.335 55.353 56.400 -1.187 0.000 0.838 140 E CB 0.604 29.400 29.700 -1.506 0.000 1.066 140 E HN 0.592 nan 8.360 nan 0.000 0.401 141 L N 3.191 124.031 121.223 -0.638 0.000 2.331 141 L HA 0.384 4.725 4.340 0.002 0.000 0.275 141 L C -0.249 176.357 176.870 -0.440 0.000 1.022 141 L CA -1.047 53.479 54.840 -0.523 0.000 0.812 141 L CB 1.563 43.325 42.059 -0.496 0.000 1.257 141 L HN 0.467 nan 8.230 nan 0.000 0.435 142 Q N 0.966 120.500 119.800 -0.443 0.000 2.307 142 Q HA 0.373 4.714 4.340 0.002 0.000 0.262 142 Q C 0.549 176.269 176.000 -0.466 0.000 0.961 142 Q CA -0.230 55.298 55.803 -0.459 0.000 0.882 142 Q CB 2.012 30.367 28.738 -0.637 0.000 1.264 142 Q HN 0.549 nan 8.270 nan 0.000 0.446 143 L N 2.750 123.781 121.223 -0.320 0.000 2.081 143 L HA -0.209 4.132 4.340 0.002 0.000 0.212 143 L C 1.648 178.535 176.870 0.029 0.000 1.080 143 L CA 1.348 56.046 54.840 -0.237 0.000 0.754 143 L CB -0.660 41.132 42.059 -0.445 0.000 0.893 143 L HN 0.774 nan 8.230 nan 0.000 0.433 144 F N -0.794 119.212 119.950 0.093 0.000 2.494 144 F HA -0.061 4.467 4.527 0.001 0.000 0.298 144 F C 1.759 177.655 175.800 0.161 0.000 1.106 144 F CA 0.734 58.823 58.000 0.148 0.000 1.452 144 F CB -0.842 38.215 39.000 0.096 0.000 1.085 144 F HN 0.045 nan 8.300 nan 0.000 0.569 145 N N 0.094 118.623 118.700 -0.285 0.000 2.280 145 N HA 0.007 4.748 4.740 0.002 0.000 0.192 145 N C -0.219 175.351 175.510 0.100 0.000 1.109 145 N CA -0.106 52.902 53.050 -0.070 0.000 0.855 145 N CB -0.179 38.164 38.487 -0.241 0.000 0.974 145 N HN 0.314 nan 8.380 nan 0.000 0.482 146 F N 1.682 121.643 119.950 0.018 0.000 2.506 146 F HA 0.173 4.701 4.527 0.002 0.000 0.371 146 F C 1.192 177.081 175.800 0.148 0.000 1.078 146 F CA -0.136 57.919 58.000 0.091 0.000 1.195 146 F CB 0.433 39.518 39.000 0.141 0.000 1.099 146 F HN -0.139 nan 8.300 nan 0.000 0.548 147 I N 4.696 124.859 120.570 -0.677 0.000 2.726 147 I HA 0.131 4.302 4.170 0.002 0.000 0.243 147 I C 0.363 175.979 176.117 -0.835 0.000 1.082 147 I CA 0.089 61.078 61.300 -0.519 0.000 1.447 147 I CB -0.028 37.833 38.000 -0.231 0.000 1.250 147 I HN 0.581 nan 8.210 nan 0.000 0.453 148 R N -0.397 119.541 120.500 -0.937 0.000 2.728 148 R HA 0.474 4.815 4.340 0.002 0.000 0.274 148 R C -1.511 174.703 176.300 -0.143 0.000 1.030 148 R CA -0.795 55.001 56.100 -0.507 0.000 0.876 148 R CB 1.417 31.617 30.300 -0.166 0.000 1.259 148 R HN -0.216 nan 8.270 nan 0.000 0.468 149 V N 1.285 121.335 119.914 0.226 0.000 2.637 149 V HA 0.412 4.533 4.120 0.002 0.000 0.296 149 V C 0.533 176.747 176.094 0.200 0.000 1.046 149 V CA 0.250 62.735 62.300 0.308 0.000 1.066 149 V CB 0.938 32.935 31.823 0.290 0.000 0.968 149 V HN 0.829 nan 8.190 nan 0.000 0.483 150 A N 4.940 127.889 122.820 0.215 0.000 2.306 150 A HA 0.569 4.890 4.320 0.002 0.000 0.314 150 A C 0.073 177.790 177.584 0.223 0.000 1.164 150 A CA -0.724 51.453 52.037 0.234 0.000 0.822 150 A CB 0.326 19.415 19.000 0.149 0.000 1.130 150 A HN 0.788 nan 8.150 nan 0.000 0.496 151 N N 1.893 120.750 118.700 0.261 0.000 2.589 151 N HA 0.314 5.055 4.740 0.002 0.000 0.232 151 N C -1.111 174.544 175.510 0.241 0.000 1.015 151 N CA -0.035 53.136 53.050 0.202 0.000 0.931 151 N CB 1.546 40.122 38.487 0.148 0.000 1.150 151 N HN 0.314 nan 8.380 nan 0.000 0.512 152 V N 4.534 124.553 119.914 0.175 0.000 2.350 152 V HA 0.437 4.558 4.120 0.002 0.000 0.276 152 V C 0.600 176.773 176.094 0.131 0.000 1.028 152 V CA -0.465 61.910 62.300 0.126 0.000 0.860 152 V CB 0.841 32.689 31.823 0.043 0.000 0.990 152 V HN 0.538 nan 8.190 nan 0.000 0.453 153 M N 2.225 121.908 119.600 0.137 0.000 2.691 153 M HA 0.738 5.219 4.480 0.002 0.000 0.293 153 M C -0.841 175.515 176.300 0.094 0.000 1.259 153 M CA -0.812 54.567 55.300 0.132 0.000 0.827 153 M CB 2.038 34.745 32.600 0.177 0.000 1.753 153 M HN 0.472 nan 8.290 nan 0.000 0.465 154 D N 0.527 120.978 120.400 0.086 0.000 2.339 154 D HA 0.385 5.026 4.640 0.002 0.000 0.245 154 D C 1.397 177.745 176.300 0.081 0.000 1.115 154 D CA 0.842 54.873 54.000 0.051 0.000 0.917 154 D CB 1.529 42.357 40.800 0.046 0.000 1.192 154 D HN 0.761 nan 8.370 nan 0.000 0.428 155 G N 1.038 109.854 108.800 0.026 0.000 2.475 155 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 155 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 155 G C 1.517 176.491 174.900 0.123 0.000 1.125 155 G CA 0.912 46.053 45.100 0.067 0.000 0.755 155 G HN 0.490 nan 8.290 nan 0.000 0.565 156 S N -0.006 115.737 115.700 0.073 0.000 2.356 156 S HA -0.083 4.388 4.470 0.002 0.000 0.223 156 S C 2.149 176.790 174.600 0.067 0.000 1.032 156 S CA 1.493 59.728 58.200 0.058 0.000 1.005 156 S CB -0.212 63.010 63.200 0.036 0.000 0.867 156 S HN 0.544 nan 8.310 nan 0.000 0.449 157 K N 0.108 120.558 120.400 0.083 0.000 2.097 157 K HA -0.126 4.195 4.320 0.002 0.000 0.205 157 K C 2.070 178.719 176.600 0.082 0.000 1.050 157 K CA 1.003 57.331 56.287 0.069 0.000 0.938 157 K CB -0.251 32.296 32.500 0.078 0.000 0.718 157 K HN 0.562 nan 8.250 nan 0.000 0.442 158 W N 2.226 123.509 121.300 -0.029 0.000 2.363 158 W HA -0.200 4.461 4.660 0.001 0.000 0.296 158 W C 1.292 177.787 176.519 -0.041 0.000 1.212 158 W CA 1.299 58.620 57.345 -0.038 0.000 1.260 158 W CB 0.117 29.550 29.460 -0.045 0.000 1.131 158 W HN 0.146 nan 8.180 nan 0.000 0.530 159 E N 0.319 120.544 120.200 0.041 0.000 2.077 159 E HA -0.166 4.185 4.350 0.002 0.000 0.193 159 E C 2.199 178.725 176.600 -0.123 0.000 0.989 159 E CA 1.400 57.774 56.400 -0.043 0.000 0.800 159 E CB -0.850 28.866 29.700 0.026 0.000 0.746 159 E HN 0.195 nan 8.360 nan 0.000 0.452 160 V N 1.344 121.202 119.914 -0.092 0.000 2.515 160 V HA -0.198 3.923 4.120 0.002 0.000 0.250 160 V C 2.341 178.339 176.094 -0.159 0.000 1.058 160 V CA 1.071 63.312 62.300 -0.098 0.000 1.064 160 V CB -0.389 31.399 31.823 -0.058 0.000 0.675 160 V HN 0.146 nan 8.190 nan 0.000 0.461 161 L N 0.096 121.174 121.223 -0.240 0.000 2.376 161 L HA 0.072 4.413 4.340 0.002 0.000 0.219 161 L C 1.246 177.873 176.870 -0.404 0.000 1.133 161 L CA 1.093 55.742 54.840 -0.318 0.000 0.816 161 L CB -0.639 41.190 42.059 -0.383 0.000 0.933 161 L HN 0.202 nan 8.230 nan 0.000 0.449 162 K N 0.011 120.149 120.400 -0.437 0.000 2.484 162 K HA 0.304 4.625 4.320 0.002 0.000 0.280 162 K C 1.076 177.535 176.600 -0.236 0.000 1.013 162 K CA 0.743 56.803 56.287 -0.379 0.000 1.029 162 K CB -0.126 32.200 32.500 -0.291 0.000 0.902 162 K HN 0.348 nan 8.250 nan 0.000 0.481 163 G N 2.640 111.315 108.800 -0.208 0.000 2.195 163 G HA2 -0.214 3.747 3.960 0.002 0.000 0.224 163 G HA3 -0.214 3.747 3.960 0.002 0.000 0.224 163 G C 0.213 175.030 174.900 -0.138 0.000 0.990 163 G CA -0.261 44.753 45.100 -0.143 0.000 0.639 163 G HN 0.706 nan 8.290 nan 0.000 0.514 164 N N -0.011 118.582 118.700 -0.178 0.000 2.390 164 N HA 0.230 4.971 4.740 0.002 0.000 0.259 164 N C -0.136 175.261 175.510 -0.187 0.000 1.395 164 N CA 0.066 53.024 53.050 -0.153 0.000 0.852 164 N CB 1.896 40.304 38.487 -0.130 0.000 1.371 164 N HN 0.196 nan 8.380 nan 0.000 0.491 165 V N 1.553 121.325 119.914 -0.236 0.000 2.488 165 V HA 0.075 4.196 4.120 0.002 0.000 0.277 165 V C 0.261 176.258 176.094 -0.162 0.000 1.046 165 V CA -0.108 62.032 62.300 -0.267 0.000 0.986 165 V CB 1.502 33.102 31.823 -0.373 0.000 0.989 165 V HN 0.104 nan 8.190 nan 0.000 0.475 166 D N 8.112 128.428 120.400 -0.141 0.000 2.485 166 D HA 0.268 4.909 4.640 0.002 0.000 0.221 166 D C -1.161 175.057 176.300 -0.136 0.000 1.112 166 D CA -2.258 51.677 54.000 -0.108 0.000 0.911 166 D CB 1.636 42.385 40.800 -0.085 0.000 1.019 166 D HN 0.268 nan 8.370 nan 0.000 0.516 167 P HA -0.161 nan 4.420 nan 0.000 0.224 167 P C 0.752 177.944 177.300 -0.181 0.000 1.142 167 P CA 0.868 63.886 63.100 -0.136 0.000 0.778 167 P CB 0.505 32.180 31.700 -0.042 0.000 0.764 168 E N -0.413 119.702 120.200 -0.141 0.000 2.299 168 E HA -0.053 4.298 4.350 0.002 0.000 0.193 168 E C 1.966 178.494 176.600 -0.120 0.000 0.998 168 E CA 0.472 56.798 56.400 -0.124 0.000 0.851 168 E CB 0.142 29.794 29.700 -0.080 0.000 0.795 168 E HN 0.410 nan 8.360 nan 0.000 0.492 169 R N -0.846 119.562 120.500 -0.154 0.000 2.582 169 R HA 0.181 4.522 4.340 0.002 0.000 0.285 169 R C -0.560 175.700 176.300 -0.066 0.000 0.940 169 R CA -0.259 55.832 56.100 -0.015 0.000 1.072 169 R CB 0.392 30.704 30.300 0.021 0.000 1.527 169 R HN -0.133 nan 8.270 nan 0.000 0.538 170 D N 1.460 121.671 120.400 -0.315 0.000 2.274 170 D HA 0.380 5.021 4.640 0.002 0.000 0.239 170 D C -0.946 175.150 176.300 -0.339 0.000 1.104 170 D CA 0.089 54.006 54.000 -0.138 0.000 0.840 170 D CB 0.970 41.752 40.800 -0.029 0.000 1.100 170 D HN -0.035 nan 8.370 nan 0.000 0.477 171 F N -0.134 119.935 119.950 0.198 0.000 2.613 171 F HA 0.487 5.015 4.527 0.001 0.000 0.314 171 F C 0.556 176.267 175.800 -0.149 0.000 1.075 171 F CA -0.920 57.056 58.000 -0.039 0.000 0.945 171 F CB 2.346 41.260 39.000 -0.143 0.000 1.310 171 F HN -0.050 nan 8.300 nan 0.000 0.467 172 T N 1.304 115.675 114.554 -0.306 0.000 2.893 172 T HA 0.749 5.100 4.350 0.002 0.000 0.293 172 T C -1.871 172.642 174.700 -0.311 0.000 1.027 172 T CA -0.491 61.405 62.100 -0.340 0.000 0.988 172 T CB 1.284 69.698 68.868 -0.758 0.000 1.043 172 T HN 0.401 nan 8.240 nan 0.000 0.461 173 V N 6.439 126.238 119.914 -0.191 0.000 2.483 173 V HA 0.532 4.653 4.120 0.002 0.000 0.297 173 V C 0.704 176.684 176.094 -0.190 0.000 1.027 173 V CA -0.767 61.432 62.300 -0.170 0.000 0.855 173 V CB 1.717 33.546 31.823 0.010 0.000 0.995 173 V HN 0.963 nan 8.190 nan 0.000 0.424 174 R N 2.445 122.749 120.500 -0.327 0.000 2.469 174 R HA 0.347 4.688 4.340 0.002 0.000 0.250 174 R C -0.415 175.591 176.300 -0.491 0.000 0.909 174 R CA -0.070 55.749 56.100 -0.468 0.000 1.050 174 R CB 0.462 30.337 30.300 -0.708 0.000 1.256 174 R HN 0.534 nan 8.270 nan 0.000 0.550 175 Y N 0.435 120.782 120.300 0.079 0.000 2.634 175 Y HA 0.589 5.140 4.550 0.001 0.000 0.340 175 Y C -0.492 175.537 175.900 0.215 0.000 1.058 175 Y CA -1.468 56.766 58.100 0.223 0.000 1.081 175 Y CB 1.872 40.628 38.460 0.494 0.000 1.295 175 Y HN -0.132 nan 8.280 nan 0.000 0.487 176 I N 1.883 122.679 120.570 0.377 0.000 2.785 176 I HA 0.795 4.966 4.170 0.002 0.000 0.302 176 I C -1.021 175.171 176.117 0.125 0.000 1.069 176 I CA -0.584 60.834 61.300 0.197 0.000 1.045 176 I CB 1.327 39.370 38.000 0.073 0.000 1.236 176 I HN 0.964 nan 8.210 nan 0.000 0.429 177 C N 3.112 122.411 119.300 -0.002 0.000 3.293 177 C HA 0.575 5.036 4.460 0.002 0.000 0.362 177 C C -0.822 174.047 174.990 -0.200 0.000 1.539 177 C CA -0.850 58.040 59.018 -0.212 0.000 1.201 177 C CB 1.396 28.803 27.740 -0.555 0.000 1.770 177 C HN 0.735 nan 8.230 nan 0.000 0.440 178 E N 1.310 121.349 120.200 -0.270 0.000 2.366 178 E HA 0.252 4.603 4.350 0.002 0.000 0.266 178 E C -1.762 174.730 176.600 -0.181 0.000 1.051 178 E CA -1.602 54.681 56.400 -0.195 0.000 0.884 178 E CB 0.828 30.411 29.700 -0.194 0.000 1.006 178 E HN 0.420 nan 8.360 nan 0.000 0.417 179 P HA -0.166 nan 4.420 nan 0.000 0.219 179 P C 1.140 178.360 177.300 -0.133 0.000 1.144 179 P CA 1.642 64.673 63.100 -0.114 0.000 0.806 179 P CB 0.118 31.769 31.700 -0.081 0.000 0.771 180 T N -5.735 108.732 114.554 -0.144 0.000 3.113 180 T HA 0.252 4.603 4.350 0.002 0.000 0.256 180 T C 1.324 175.919 174.700 -0.175 0.000 1.131 180 T CA 0.462 62.477 62.100 -0.141 0.000 1.074 180 T CB -0.807 67.987 68.868 -0.122 0.000 0.944 180 T HN 0.221 nan 8.240 nan 0.000 0.516 181 G N 0.711 109.369 108.800 -0.236 0.000 2.255 181 G HA2 -0.120 3.841 3.960 0.002 0.000 0.239 181 G HA3 -0.120 3.841 3.960 0.002 0.000 0.239 181 G C -0.469 174.228 174.900 -0.338 0.000 1.083 181 G CA -0.122 44.811 45.100 -0.279 0.000 0.826 181 G HN 0.678 nan 8.290 nan 0.000 0.493 182 E N -0.691 119.207 120.200 -0.503 0.000 2.445 182 E HA 0.678 5.029 4.350 0.002 0.000 0.273 182 E C -0.104 176.089 176.600 -0.678 0.000 0.961 182 E CA -1.188 54.919 56.400 -0.487 0.000 0.807 182 E CB 1.195 30.752 29.700 -0.239 0.000 1.362 182 E HN 0.239 nan 8.360 nan 0.000 0.453 183 K N 1.001 121.129 120.400 -0.454 0.000 4.361 183 K HA -0.170 4.151 4.320 0.002 0.000 0.294 183 K C -1.250 175.109 176.600 -0.401 0.000 0.970 183 K CA 0.198 56.292 56.287 -0.323 0.000 0.913 183 K CB -1.399 30.960 32.500 -0.235 0.000 1.583 183 K HN 0.293 nan 8.250 nan 0.000 0.438 184 F N 0.733 120.605 119.950 -0.130 0.000 2.445 184 F HA 0.293 4.821 4.527 0.001 0.000 0.359 184 F C 0.995 176.817 175.800 0.037 0.000 1.101 184 F CA -0.665 57.300 58.000 -0.057 0.000 1.177 184 F CB 0.993 39.867 39.000 -0.209 0.000 1.110 184 F HN -0.098 nan 8.300 nan 0.000 0.522 185 V N 3.012 123.094 119.914 0.281 0.000 2.604 185 V HA 0.253 4.374 4.120 0.002 0.000 0.305 185 V C -0.609 175.713 176.094 0.381 0.000 1.043 185 V CA -1.194 61.258 62.300 0.254 0.000 0.888 185 V CB 1.936 33.818 31.823 0.099 0.000 0.995 185 V HN 0.554 nan 8.190 nan 0.000 0.429 186 D N 4.341 124.947 120.400 0.342 0.000 2.414 186 D HA 0.537 5.178 4.640 0.002 0.000 0.242 186 D C -0.102 176.273 176.300 0.125 0.000 1.129 186 D CA 0.481 54.626 54.000 0.240 0.000 0.885 186 D CB 0.681 41.583 40.800 0.170 0.000 1.198 186 D HN 0.611 nan 8.370 nan 0.000 0.437 187 I N -2.182 118.427 120.570 0.064 0.000 3.004 187 I HA 0.447 4.618 4.170 0.002 0.000 0.305 187 I C -1.322 174.809 176.117 0.024 0.000 1.312 187 I CA -1.171 60.161 61.300 0.052 0.000 0.992 187 I CB 2.151 40.191 38.000 0.067 0.000 1.282 187 I HN -0.041 nan 8.210 nan 0.000 0.449 188 N N 3.109 121.834 118.700 0.042 0.000 2.699 188 N HA 0.255 4.996 4.740 0.002 0.000 0.232 188 N C 0.767 176.313 175.510 0.061 0.000 1.027 188 N CA -0.366 52.706 53.050 0.038 0.000 0.920 188 N CB 1.716 40.228 38.487 0.042 0.000 1.148 188 N HN 0.787 nan 8.380 nan 0.000 0.509 189 I N 1.664 122.269 120.570 0.059 0.000 2.229 189 I HA -0.313 3.858 4.170 0.002 0.000 0.250 189 I C 1.905 178.083 176.117 0.103 0.000 1.096 189 I CA 1.816 63.172 61.300 0.093 0.000 1.358 189 I CB 0.267 38.325 38.000 0.096 0.000 1.047 189 I HN 0.372 nan 8.210 nan 0.000 0.422 190 E N 0.346 120.597 120.200 0.084 0.000 2.077 190 E HA -0.204 4.147 4.350 0.002 0.000 0.193 190 E C 1.920 178.576 176.600 0.093 0.000 0.989 190 E CA 1.450 57.901 56.400 0.084 0.000 0.800 190 E CB -0.460 29.280 29.700 0.067 0.000 0.746 190 E HN 0.573 nan 8.360 nan 0.000 0.452 191 D N 0.062 120.517 120.400 0.091 0.000 2.178 191 D HA -0.093 4.548 4.640 0.002 0.000 0.202 191 D C 2.072 178.465 176.300 0.154 0.000 0.974 191 D CA 0.490 54.553 54.000 0.104 0.000 0.841 191 D CB -0.057 40.791 40.800 0.080 0.000 0.953 191 D HN 0.012 nan 8.370 nan 0.000 0.478 192 V N 1.164 121.170 119.914 0.152 0.000 2.323 192 V HA -0.201 3.920 4.120 0.002 0.000 0.244 192 V C 2.306 178.520 176.094 0.201 0.000 1.041 192 V CA 1.399 63.818 62.300 0.198 0.000 1.025 192 V CB -0.294 31.624 31.823 0.157 0.000 0.656 192 V HN 0.170 nan 8.190 nan 0.000 0.451 193 K N 0.625 121.116 120.400 0.152 0.000 2.009 193 K HA -0.176 4.145 4.320 0.002 0.000 0.210 193 K C 2.365 179.031 176.600 0.110 0.000 1.049 193 K CA 1.634 57.998 56.287 0.128 0.000 0.929 193 K CB -0.569 32.001 32.500 0.116 0.000 0.714 193 K HN 0.444 nan 8.250 nan 0.000 0.440 194 A N 1.156 124.042 122.820 0.110 0.000 1.892 194 A HA -0.241 4.080 4.320 0.002 0.000 0.218 194 A C 2.145 179.778 177.584 0.081 0.000 1.188 194 A CA 1.640 53.729 52.037 0.085 0.000 0.631 194 A CB -0.911 18.143 19.000 0.090 0.000 0.822 194 A HN 0.418 nan 8.150 nan 0.000 0.447 195 Y N 0.409 120.727 120.300 0.029 0.000 2.114 195 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 195 Y C 2.172 178.083 175.900 0.018 0.000 1.143 195 Y CA 1.622 59.729 58.100 0.011 0.000 1.135 195 Y CB -0.209 38.258 38.460 0.012 0.000 0.980 195 Y HN 0.237 nan 8.280 nan 0.000 0.499 196 I N 1.491 122.088 120.570 0.045 0.000 2.248 196 I HA -0.317 3.854 4.170 0.002 0.000 0.248 196 I C 1.979 178.048 176.117 -0.080 0.000 1.107 196 I CA 2.058 63.354 61.300 -0.006 0.000 1.373 196 I CB -1.194 36.861 38.000 0.092 0.000 1.055 196 I HN 0.425 nan 8.210 nan 0.000 0.418 197 K N 0.702 121.071 120.400 -0.053 0.000 2.476 197 K HA -0.053 4.268 4.320 0.002 0.000 0.196 197 K C 1.548 178.092 176.600 -0.093 0.000 1.025 197 K CA 0.324 56.583 56.287 -0.047 0.000 1.138 197 K CB 0.382 32.879 32.500 -0.006 0.000 0.860 197 K HN 0.297 nan 8.250 nan 0.000 0.515 198 K N 1.356 121.643 120.400 -0.189 0.000 2.267 198 K HA -0.005 4.316 4.320 0.002 0.000 0.213 198 K C 1.168 177.618 176.600 -0.250 0.000 1.060 198 K CA 0.463 56.623 56.287 -0.211 0.000 0.935 198 K CB 0.268 32.619 32.500 -0.248 0.000 1.096 198 K HN 0.080 nan 8.250 nan 0.000 0.468 199 V N 0.679 120.337 119.914 -0.426 0.000 3.799 199 V HA 0.211 4.332 4.120 0.002 0.000 0.273 199 V C -0.175 175.809 176.094 -0.183 0.000 0.973 199 V CA -0.540 61.571 62.300 -0.316 0.000 0.979 199 V CB 0.423 31.996 31.823 -0.418 0.000 1.242 199 V HN 0.178 nan 8.190 nan 0.000 0.426 200 E N 0.827 120.956 120.200 -0.118 0.000 2.216 200 E HA 0.347 4.698 4.350 0.002 0.000 0.279 200 E C -1.851 174.717 176.600 -0.052 0.000 0.997 200 E CA -2.139 54.216 56.400 -0.074 0.000 0.817 200 E CB 1.204 30.870 29.700 -0.056 0.000 1.096 200 E HN 0.462 nan 8.360 nan 0.000 0.393 201 P HA -0.285 nan 4.420 nan 0.000 0.218 201 P C 1.103 178.393 177.300 -0.018 0.000 1.132 201 P CA 1.908 64.990 63.100 -0.030 0.000 0.968 201 P CB 0.157 31.827 31.700 -0.051 0.000 0.783 202 R N -0.577 119.901 120.500 -0.036 0.000 2.117 202 R HA -0.198 4.143 4.340 0.002 0.000 0.243 202 R C 2.350 178.661 176.300 0.017 0.000 1.143 202 R CA 1.720 57.804 56.100 -0.025 0.000 0.968 202 R CB -0.669 29.606 30.300 -0.040 0.000 0.863 202 R HN 0.427 nan 8.270 nan 0.000 0.444 203 E N 0.345 120.561 120.200 0.027 0.000 2.017 203 E HA -0.190 4.161 4.350 0.002 0.000 0.193 203 E C 2.149 178.841 176.600 0.154 0.000 0.997 203 E CA 1.248 57.691 56.400 0.070 0.000 0.804 203 E CB -0.177 29.551 29.700 0.047 0.000 0.757 203 E HN 0.378 nan 8.360 nan 0.000 0.448 204 A N 1.323 124.241 122.820 0.163 0.000 1.908 204 A HA -0.258 4.063 4.320 0.002 0.000 0.218 204 A C 2.181 179.915 177.584 0.251 0.000 1.181 204 A CA 1.512 53.730 52.037 0.301 0.000 0.627 204 A CB -0.498 18.618 19.000 0.194 0.000 0.818 204 A HN 0.160 nan 8.150 nan 0.000 0.445 205 Q N -0.537 119.342 119.800 0.131 0.000 2.167 205 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 205 Q C 1.737 177.780 176.000 0.071 0.000 0.970 205 Q CA 1.500 57.352 55.803 0.081 0.000 0.855 205 Q CB -0.208 28.549 28.738 0.032 0.000 0.911 205 Q HN 0.659 nan 8.270 nan 0.000 0.438 206 E N -0.425 119.828 120.200 0.088 0.000 2.072 206 E HA -0.164 4.187 4.350 0.002 0.000 0.191 206 E C 1.831 178.492 176.600 0.102 0.000 0.985 206 E CA 0.936 57.379 56.400 0.072 0.000 0.801 206 E CB -0.563 29.179 29.700 0.069 0.000 0.750 206 E HN 0.449 nan 8.360 nan 0.000 0.452 207 Y N 1.501 121.816 120.300 0.024 0.000 2.145 207 Y HA -0.137 4.414 4.550 0.002 0.000 0.286 207 Y C 2.198 178.091 175.900 -0.011 0.000 1.145 207 Y CA 1.319 59.420 58.100 0.001 0.000 1.148 207 Y CB -0.513 37.946 38.460 -0.001 0.000 0.981 207 Y HN -0.081 nan 8.280 nan 0.000 0.507 208 L N 0.618 121.767 121.223 -0.125 0.000 2.127 208 L HA -0.246 4.095 4.340 0.002 0.000 0.211 208 L C 2.561 179.305 176.870 -0.209 0.000 1.089 208 L CA 1.967 56.658 54.840 -0.247 0.000 0.757 208 L CB -0.482 41.560 42.059 -0.027 0.000 0.899 208 L HN 0.236 nan 8.230 nan 0.000 0.434 209 K N -0.486 119.842 120.400 -0.120 0.000 2.305 209 K HA -0.101 4.220 4.320 0.002 0.000 0.199 209 K C 1.026 177.559 176.600 -0.112 0.000 1.047 209 K CA 0.757 56.987 56.287 -0.096 0.000 0.976 209 K CB 0.243 32.713 32.500 -0.050 0.000 0.765 209 K HN 0.249 nan 8.250 nan 0.000 0.474 210 D N 0.684 121.002 120.400 -0.136 0.000 2.339 210 D HA 0.003 4.644 4.640 0.002 0.000 0.217 210 D C 1.317 177.529 176.300 -0.147 0.000 1.050 210 D CA 0.278 54.211 54.000 -0.111 0.000 0.856 210 D CB 0.432 41.197 40.800 -0.058 0.000 0.922 210 D HN 0.264 nan 8.370 nan 0.000 0.518 211 L N 0.445 121.534 121.223 -0.222 0.000 2.395 211 L HA -0.017 4.324 4.340 0.002 0.000 0.218 211 L C 1.512 178.312 176.870 -0.116 0.000 1.130 211 L CA 0.958 55.679 54.840 -0.198 0.000 0.826 211 L CB -0.067 41.828 42.059 -0.272 0.000 0.941 211 L HN 0.019 nan 8.230 nan 0.000 0.451 212 T N -3.160 111.327 114.554 -0.112 0.000 3.331 212 T HA 0.418 4.769 4.350 0.002 0.000 0.282 212 T C 0.160 174.806 174.700 -0.089 0.000 1.010 212 T CA -0.283 61.758 62.100 -0.098 0.000 0.928 212 T CB -0.050 68.748 68.868 -0.118 0.000 1.154 212 T HN -0.054 nan 8.240 nan 0.000 0.516 213 L N 0.000 121.177 121.223 -0.076 0.000 2.949 213 L HA 0.000 4.341 4.340 0.002 0.000 0.249 213 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 213 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502