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 1zxn_1_D DATA FIRST_RESID 29 DATA SEQUENCE SVERIYQKKT QLEHILLRPD TYIGSVELVT QQMWVYDEDV GINYREVTFV DATA SEQUENCE PGLYKIFDEI LVNAADNKQR DPKMSCIRVT IDPENNLISI WNNGKGIPVV DATA SEQUENCE EHKVEKMYVP ALIFGQLLTS SNYDDDEKKV TGGRNGYGAK LCNIFSTKFT DATA SEQUENCE VETASREYKK MFKQTWMDNM GRAGEMELKP FNGEDYTCIT FQPDLSKFKM DATA SEQUENCE QSLDKDIVAL MVRRAYDIAG STKDVKVFLN GNKLPVKGFR SYVDMYLKXX DATA SEQUENCE XXXXXXXXKV IHEQVNHRWE VCLTMSEKGF QQISFVNSIA TSKGGRHVDY DATA SEQUENCE VADQIVTKLV DVVKXXXXXX XXXKAHQVKN HMWIFVNALI ENPTFDXXTK DATA SEQUENCE ENMTLQPKSF GSTCQLSEKF IKAAIGCGIV XXXXXWVKFK AQVQLNK 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.629 174.600 0.048 0.000 1.055 29 S CA 0.000 58.215 58.200 0.026 0.000 1.107 29 S CB 0.000 63.211 63.200 0.018 0.000 0.593 30 V N 4.559 124.525 119.914 0.087 0.000 2.370 30 V HA -0.194 3.925 4.120 -0.001 0.000 0.252 30 V C 2.432 178.638 176.094 0.188 0.000 1.068 30 V CA 2.499 64.907 62.300 0.180 0.000 1.061 30 V CB -0.475 31.440 31.823 0.152 0.000 0.656 30 V HN 0.893 nan 8.190 nan 0.000 0.455 31 E N 0.207 120.468 120.200 0.102 0.000 2.208 31 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 31 E C 2.200 178.838 176.600 0.064 0.000 0.988 31 E CA 0.915 57.365 56.400 0.084 0.000 0.828 31 E CB -0.391 29.338 29.700 0.050 0.000 0.763 31 E HN 0.623 nan 8.360 nan 0.000 0.478 32 R N 1.028 121.550 120.500 0.037 0.000 2.127 32 R HA 0.008 4.347 4.340 -0.001 0.000 0.217 32 R C 2.489 178.771 176.300 -0.029 0.000 1.074 32 R CA 1.108 57.212 56.100 0.007 0.000 0.991 32 R CB -0.230 30.069 30.300 -0.001 0.000 0.895 32 R HN 0.222 nan 8.270 nan 0.000 0.450 33 I N -0.405 120.121 120.570 -0.073 0.000 2.400 33 I HA 0.015 4.184 4.170 -0.001 0.000 0.248 33 I C 0.509 176.440 176.117 -0.310 0.000 1.109 33 I CA 0.894 62.054 61.300 -0.233 0.000 1.425 33 I CB -0.654 37.123 38.000 -0.372 0.000 1.094 33 I HN 0.033 nan 8.210 nan 0.000 0.425 34 Y N 2.622 122.924 120.300 0.003 0.000 2.477 34 Y HA 0.589 5.138 4.550 -0.001 0.000 0.349 34 Y C 0.433 176.333 175.900 0.000 0.000 0.977 34 Y CA -0.735 57.365 58.100 0.001 0.000 1.214 34 Y CB 0.246 38.705 38.460 -0.001 0.000 1.124 34 Y HN 0.525 nan 8.280 nan 0.000 0.521 35 Q N 2.402 122.264 119.800 0.103 0.000 2.297 35 Q HA 0.550 4.890 4.340 -0.001 0.000 0.268 35 Q C -0.964 175.067 176.000 0.051 0.000 1.045 35 Q CA -1.399 54.443 55.803 0.064 0.000 0.861 35 Q CB 2.909 31.667 28.738 0.033 0.000 1.344 35 Q HN 0.455 nan 8.270 nan 0.000 0.452 36 K N 1.165 121.584 120.400 0.031 0.000 2.324 36 K HA 0.470 4.790 4.320 -0.001 0.000 0.253 36 K C -1.313 175.289 176.600 0.003 0.000 0.932 36 K CA -0.623 55.669 56.287 0.009 0.000 0.799 36 K CB 1.273 33.778 32.500 0.007 0.000 1.154 36 K HN 0.245 nan 8.250 nan 0.000 0.425 37 K N 0.707 121.097 120.400 -0.017 0.000 2.238 37 K HA 0.397 4.717 4.320 -0.001 0.000 0.239 37 K C -0.793 175.807 176.600 -0.001 0.000 0.987 37 K CA -0.475 55.813 56.287 0.002 0.000 0.857 37 K CB 1.966 34.481 32.500 0.025 0.000 1.154 37 K HN 0.522 nan 8.250 nan 0.000 0.439 38 T N 1.805 116.370 114.554 0.019 0.000 2.882 38 T HA 0.065 4.414 4.350 -0.001 0.000 0.287 38 T C 1.137 175.859 174.700 0.037 0.000 1.014 38 T CA -0.239 61.870 62.100 0.014 0.000 1.049 38 T CB 0.783 69.654 68.868 0.005 0.000 1.001 38 T HN 0.423 nan 8.240 nan 0.000 0.525 39 Q N 0.548 120.365 119.800 0.029 0.000 2.096 39 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 39 Q C 2.088 178.099 176.000 0.019 0.000 0.982 39 Q CA 1.106 56.946 55.803 0.061 0.000 0.850 39 Q CB -0.265 28.494 28.738 0.034 0.000 0.901 39 Q HN 0.464 nan 8.270 nan 0.000 0.422 40 L N 1.391 122.596 121.223 -0.029 0.000 2.017 40 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 40 L C 1.850 178.681 176.870 -0.065 0.000 1.073 40 L CA 1.870 56.661 54.840 -0.082 0.000 0.745 40 L CB -0.433 41.578 42.059 -0.080 0.000 0.894 40 L HN 0.143 nan 8.230 nan 0.000 0.432 41 E N -1.494 118.701 120.200 -0.008 0.000 2.110 41 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 41 E C 2.069 178.716 176.600 0.079 0.000 0.988 41 E CA 1.287 57.697 56.400 0.017 0.000 0.804 41 E CB -0.373 29.347 29.700 0.034 0.000 0.745 41 E HN 0.691 nan 8.360 nan 0.000 0.458 42 H N 0.822 119.892 119.070 0.000 0.000 2.326 42 H HA -0.073 4.482 4.556 -0.001 0.000 0.301 42 H C 2.262 177.638 175.328 0.081 0.000 1.081 42 H CA 1.180 57.271 56.048 0.071 0.000 1.334 42 H CB 0.095 29.938 29.762 0.135 0.000 1.385 42 H HN 0.100 nan 8.280 nan 0.000 0.504 43 I N 0.875 121.364 120.570 -0.135 0.000 2.248 43 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 43 I C 2.328 178.410 176.117 -0.057 0.000 1.107 43 I CA 0.991 62.039 61.300 -0.419 0.000 1.373 43 I CB -0.195 37.412 38.000 -0.655 0.000 1.055 43 I HN 0.300 nan 8.210 nan 0.000 0.418 44 L N -0.471 120.697 121.223 -0.092 0.000 2.240 44 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 44 L C 2.391 179.284 176.870 0.038 0.000 1.106 44 L CA 0.450 55.261 54.840 -0.048 0.000 0.793 44 L CB -0.262 41.718 42.059 -0.133 0.000 0.927 44 L HN 0.244 nan 8.230 nan 0.000 0.446 45 L N -0.416 120.829 121.223 0.036 0.000 2.179 45 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 45 L C 1.090 177.983 176.870 0.038 0.000 1.096 45 L CA 1.492 56.364 54.840 0.053 0.000 0.779 45 L CB -0.112 42.008 42.059 0.102 0.000 0.922 45 L HN 0.089 nan 8.230 nan 0.000 0.443 46 R N -0.825 119.677 120.500 0.004 0.000 2.835 46 R HA 0.292 4.631 4.340 -0.001 0.000 0.290 46 R C -2.010 174.361 176.300 0.119 0.000 1.410 46 R CA -1.884 54.210 56.100 -0.009 0.000 1.590 46 R CB -0.051 30.138 30.300 -0.185 0.000 1.288 46 R HN 0.130 nan 8.270 nan 0.000 0.637 47 P HA -0.214 nan 4.420 nan 0.000 0.214 47 P C 1.310 178.673 177.300 0.104 0.000 1.169 47 P CA 2.418 65.641 63.100 0.205 0.000 0.908 47 P CB 0.197 31.957 31.700 0.100 0.000 0.791 48 D N -1.317 119.098 120.400 0.025 0.000 2.220 48 D HA -0.228 4.411 4.640 -0.001 0.000 0.198 48 D C 1.715 177.980 176.300 -0.057 0.000 1.001 48 D CA 2.170 56.159 54.000 -0.019 0.000 0.875 48 D CB -1.919 38.866 40.800 -0.025 0.000 0.921 48 D HN 0.230 nan 8.370 nan 0.000 0.454 49 T N -1.625 112.866 114.554 -0.106 0.000 3.072 49 T HA 0.101 4.450 4.350 -0.001 0.000 0.266 49 T C 1.056 175.477 174.700 -0.465 0.000 1.127 49 T CA 0.990 62.912 62.100 -0.297 0.000 1.107 49 T CB -0.193 68.413 68.868 -0.437 0.000 0.910 49 T HN 0.737 nan 8.240 nan 0.000 0.513 50 Y N 0.059 120.292 120.300 -0.111 0.000 2.607 50 Y HA 0.406 4.956 4.550 -0.001 0.000 0.276 50 Y C 1.741 177.570 175.900 -0.117 0.000 1.117 50 Y CA -0.365 57.646 58.100 -0.148 0.000 1.273 50 Y CB 0.384 38.788 38.460 -0.094 0.000 1.282 50 Y HN 0.167 nan 8.280 nan 0.000 0.514 51 I N -2.738 117.861 120.570 0.049 0.000 4.050 51 I HA 0.698 4.867 4.170 -0.001 0.000 0.327 51 I C 0.802 176.900 176.117 -0.032 0.000 1.473 51 I CA 0.040 61.326 61.300 -0.023 0.000 1.124 51 I CB 0.210 38.136 38.000 -0.123 0.000 1.129 51 I HN 0.135 nan 8.210 nan 0.000 0.428 52 G N 1.717 110.498 108.800 -0.032 0.000 2.782 52 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.228 52 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.228 52 G C -0.220 174.660 174.900 -0.033 0.000 1.372 52 G CA -0.126 44.956 45.100 -0.030 0.000 0.862 52 G HN 0.534 nan 8.290 nan 0.000 0.547 53 S N -1.086 114.590 115.700 -0.040 0.000 2.702 53 S HA 0.195 4.664 4.470 -0.001 0.000 0.314 53 S C 1.608 176.192 174.600 -0.026 0.000 1.244 53 S CA 0.902 59.075 58.200 -0.046 0.000 1.058 53 S CB 0.299 63.450 63.200 -0.081 0.000 0.783 53 S HN 2.120 nan 8.310 nan 0.000 0.503 54 V N 1.963 121.884 119.914 0.011 0.000 3.271 54 V HA 0.543 4.662 4.120 -0.001 0.000 0.327 54 V C 0.294 176.438 176.094 0.084 0.000 1.389 54 V CA -0.285 62.077 62.300 0.103 0.000 1.156 54 V CB -0.219 31.659 31.823 0.091 0.000 1.103 54 V HN 0.616 nan 8.190 nan 0.000 0.453 55 E N 0.550 120.752 120.200 0.004 0.000 2.249 55 E HA 0.604 4.953 4.350 -0.001 0.000 0.263 55 E C -0.593 175.961 176.600 -0.076 0.000 0.950 55 E CA -0.845 55.545 56.400 -0.017 0.000 0.827 55 E CB 2.777 32.459 29.700 -0.031 0.000 1.220 55 E HN 0.320 nan 8.360 nan 0.000 0.411 56 L N 0.823 122.003 121.223 -0.071 0.000 2.452 56 L HA 0.265 4.604 4.340 -0.001 0.000 0.267 56 L C 0.123 176.888 176.870 -0.175 0.000 1.188 56 L CA -0.348 54.418 54.840 -0.123 0.000 0.821 56 L CB 0.586 42.609 42.059 -0.060 0.000 1.102 56 L HN 0.271 nan 8.230 nan 0.000 0.470 57 V N -1.283 118.469 119.914 -0.270 0.000 2.969 57 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 57 V C -0.572 175.400 176.094 -0.204 0.000 1.192 57 V CA -0.510 61.638 62.300 -0.252 0.000 0.962 57 V CB 1.840 33.459 31.823 -0.340 0.000 1.045 57 V HN 0.639 nan 8.190 nan 0.000 0.428 58 T N 4.402 118.892 114.554 -0.108 0.000 2.770 58 T HA 0.740 5.089 4.350 -0.001 0.000 0.283 58 T C -0.586 174.091 174.700 -0.038 0.000 0.988 58 T CA -0.269 61.801 62.100 -0.049 0.000 0.957 58 T CB 1.191 70.035 68.868 -0.041 0.000 0.930 58 T HN 0.902 nan 8.240 nan 0.000 0.443 59 Q N 1.560 121.357 119.800 -0.006 0.000 2.462 59 Q HA 0.373 4.712 4.340 -0.001 0.000 0.285 59 Q C -1.069 174.874 176.000 -0.094 0.000 1.035 59 Q CA -1.002 54.786 55.803 -0.024 0.000 0.799 59 Q CB 2.430 31.183 28.738 0.025 0.000 1.452 59 Q HN 0.493 nan 8.270 nan 0.000 0.404 60 Q N 2.045 121.747 119.800 -0.164 0.000 2.274 60 Q HA 0.607 4.946 4.340 -0.001 0.000 0.256 60 Q C -0.676 175.010 176.000 -0.524 0.000 0.927 60 Q CA 0.043 55.594 55.803 -0.421 0.000 0.939 60 Q CB 1.160 29.670 28.738 -0.380 0.000 1.201 60 Q HN 0.557 nan 8.270 nan 0.000 0.426 61 M N -0.547 118.615 119.600 -0.730 0.000 2.605 61 M HA 0.415 4.894 4.480 -0.001 0.000 0.281 61 M C -1.946 174.128 176.300 -0.376 0.000 1.166 61 M CA -1.026 54.018 55.300 -0.428 0.000 0.875 61 M CB 1.278 33.793 32.600 -0.142 0.000 1.732 61 M HN 0.326 nan 8.290 nan 0.000 0.504 62 W N 2.107 123.406 121.300 -0.001 0.000 2.190 62 W HA 0.564 5.223 4.660 -0.002 0.000 0.330 62 W C 0.053 176.583 176.519 0.018 0.000 1.299 62 W CA 0.225 57.627 57.345 0.095 0.000 1.215 62 W CB 0.878 30.527 29.460 0.315 0.000 1.147 62 W HN 0.667 nan 8.180 nan 0.000 0.563 63 V N 0.343 120.390 119.914 0.223 0.000 3.232 63 V HA 0.462 4.581 4.120 -0.001 0.000 0.303 63 V C -2.046 174.111 176.094 0.105 0.000 1.311 63 V CA -1.532 60.842 62.300 0.124 0.000 1.061 63 V CB 1.927 33.751 31.823 0.002 0.000 1.085 63 V HN 0.373 nan 8.190 nan 0.000 0.447 64 Y N 1.582 121.871 120.300 -0.018 0.000 2.593 64 Y HA 0.562 5.112 4.550 -0.001 0.000 0.331 64 Y C 0.026 175.893 175.900 -0.056 0.000 0.986 64 Y CA -0.770 57.277 58.100 -0.088 0.000 1.262 64 Y CB 0.388 38.732 38.460 -0.193 0.000 1.098 64 Y HN 0.826 nan 8.280 nan 0.000 0.506 65 D N 4.082 124.461 120.400 -0.036 0.000 2.302 65 D HA 0.167 4.806 4.640 -0.001 0.000 0.248 65 D C -0.058 176.290 176.300 0.080 0.000 1.094 65 D CA 0.130 54.143 54.000 0.021 0.000 0.897 65 D CB 1.015 41.785 40.800 -0.050 0.000 1.200 65 D HN 0.776 nan 8.370 nan 0.000 0.429 66 E N 1.623 121.888 120.200 0.109 0.000 2.415 66 E HA 0.071 4.420 4.350 -0.001 0.000 0.260 66 E C 0.350 176.985 176.600 0.059 0.000 1.016 66 E CA -0.276 56.193 56.400 0.116 0.000 0.924 66 E CB -0.137 29.611 29.700 0.079 0.000 0.961 66 E HN 0.509 nan 8.360 nan 0.000 0.459 67 D N 0.611 121.051 120.400 0.067 0.000 3.059 67 D HA -0.171 4.468 4.640 -0.001 0.000 0.208 67 D C 0.711 176.998 176.300 -0.022 0.000 1.079 67 D CA 1.219 55.234 54.000 0.025 0.000 0.986 67 D CB -1.736 39.073 40.800 0.015 0.000 1.090 67 D HN 0.497 nan 8.370 nan 0.000 0.428 68 V N -1.631 118.238 119.914 -0.075 0.000 3.837 68 V HA 0.597 4.716 4.120 -0.001 0.000 0.182 68 V C 1.311 177.204 176.094 -0.336 0.000 1.356 68 V CA 0.981 63.188 62.300 -0.154 0.000 1.260 68 V CB 0.602 32.344 31.823 -0.136 0.000 1.287 68 V HN 0.634 nan 8.190 nan 0.000 0.572 69 G N 0.264 108.655 108.800 -0.680 0.000 2.447 69 G HA2 0.285 4.244 3.960 -0.001 0.000 0.220 69 G HA3 0.285 4.244 3.960 -0.001 0.000 0.220 69 G C -0.194 174.122 174.900 -0.972 0.000 1.261 69 G CA -0.097 44.117 45.100 -1.476 0.000 1.000 69 G HN 1.473 nan 8.290 nan 0.000 0.515 70 I N 0.856 120.956 120.570 -0.782 0.000 2.769 70 I HA 0.489 4.658 4.170 -0.001 0.000 0.285 70 I C 0.478 176.578 176.117 -0.029 0.000 1.173 70 I CA 1.106 62.197 61.300 -0.349 0.000 1.389 70 I CB -0.959 36.712 38.000 -0.548 0.000 1.404 70 I HN 1.781 nan 8.210 nan 0.000 0.544 71 N N 3.629 122.431 118.700 0.170 0.000 2.371 71 N HA 0.473 5.212 4.740 -0.001 0.000 0.280 71 N C -1.176 174.331 175.510 -0.006 0.000 1.084 71 N CA -0.810 52.339 53.050 0.166 0.000 0.892 71 N CB 1.052 39.526 38.487 -0.022 0.000 1.653 71 N HN 0.612 nan 8.380 nan 0.000 0.480 72 Y N 1.867 121.779 120.300 -0.646 0.000 2.359 72 Y HA 0.467 5.016 4.550 -0.001 0.000 0.330 72 Y C 0.552 176.172 175.900 -0.467 0.000 1.143 72 Y CA 0.435 57.934 58.100 -1.002 0.000 1.318 72 Y CB 0.517 38.123 38.460 -1.423 0.000 1.234 72 Y HN 0.687 nan 8.280 nan 0.000 0.522 73 R N 2.039 122.094 120.500 -0.743 0.000 3.519 73 R HA 0.348 4.687 4.340 -0.001 0.000 0.258 73 R C -1.410 174.584 176.300 -0.511 0.000 1.147 73 R CA -1.097 54.730 56.100 -0.454 0.000 0.950 73 R CB 1.326 31.465 30.300 -0.270 0.000 1.538 73 R HN 0.622 nan 8.270 nan 0.000 0.427 74 E N 0.819 120.846 120.200 -0.288 0.000 2.248 74 E HA 0.540 4.889 4.350 -0.001 0.000 0.267 74 E C -1.673 174.847 176.600 -0.133 0.000 0.877 74 E CA -0.694 55.581 56.400 -0.208 0.000 0.759 74 E CB 2.292 31.911 29.700 -0.136 0.000 1.182 74 E HN 0.209 nan 8.360 nan 0.000 0.418 75 V N 2.068 121.940 119.914 -0.069 0.000 3.007 75 V HA 0.483 4.602 4.120 -0.001 0.000 0.311 75 V C -0.744 175.429 176.094 0.131 0.000 1.120 75 V CA -0.758 61.554 62.300 0.019 0.000 0.980 75 V CB 2.508 34.325 31.823 -0.011 0.000 1.033 75 V HN 0.756 nan 8.190 nan 0.000 0.429 76 T N 4.652 119.298 114.554 0.153 0.000 2.847 76 T HA 0.793 5.142 4.350 -0.001 0.000 0.291 76 T C -0.907 173.934 174.700 0.235 0.000 0.998 76 T CA -0.216 61.957 62.100 0.122 0.000 0.967 76 T CB 0.642 69.532 68.868 0.037 0.000 0.954 76 T HN 0.640 nan 8.240 nan 0.000 0.441 77 F N 0.785 120.706 119.950 -0.048 0.000 2.985 77 F HA 0.851 5.377 4.527 -0.001 0.000 0.322 77 F C -1.872 173.905 175.800 -0.038 0.000 1.187 77 F CA -1.546 56.428 58.000 -0.043 0.000 0.910 77 F CB 0.608 39.574 39.000 -0.057 0.000 1.411 77 F HN 0.156 nan 8.300 nan 0.000 0.492 78 V N 1.976 121.857 119.914 -0.055 0.000 2.357 78 V HA 0.314 4.433 4.120 -0.001 0.000 0.284 78 V C -1.848 174.178 176.094 -0.114 0.000 1.018 78 V CA -1.649 60.541 62.300 -0.184 0.000 0.841 78 V CB 1.325 33.108 31.823 -0.066 0.000 0.991 78 V HN 0.637 nan 8.190 nan 0.000 0.437 79 P HA -0.192 nan 4.420 nan 0.000 0.218 79 P C 1.648 179.003 177.300 0.091 0.000 1.154 79 P CA 1.910 65.012 63.100 0.003 0.000 0.872 79 P CB 0.252 31.893 31.700 -0.098 0.000 0.790 80 G N -0.397 108.375 108.800 -0.046 0.000 2.421 80 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 80 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 80 G C 1.454 176.163 174.900 -0.318 0.000 1.171 80 G CA 0.611 45.647 45.100 -0.108 0.000 0.775 80 G HN 0.238 nan 8.290 nan 0.000 0.543 81 L N -0.341 120.454 121.223 -0.714 0.000 2.079 81 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 81 L C 2.503 179.272 176.870 -0.167 0.000 1.081 81 L CA 1.856 56.182 54.840 -0.856 0.000 0.752 81 L CB -0.789 40.766 42.059 -0.840 0.000 0.896 81 L HN 0.371 nan 8.230 nan 0.000 0.433 82 Y N 0.338 120.603 120.300 -0.059 0.000 2.181 82 Y HA -0.258 4.291 4.550 -0.002 0.000 0.288 82 Y C 2.638 178.622 175.900 0.140 0.000 1.146 82 Y CA 2.330 60.479 58.100 0.081 0.000 1.164 82 Y CB -0.236 38.320 38.460 0.160 0.000 0.982 82 Y HN 0.273 nan 8.280 nan 0.000 0.515 83 K N 0.919 121.298 120.400 -0.036 0.000 2.002 83 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 83 K C 2.162 178.698 176.600 -0.108 0.000 1.048 83 K CA 2.222 58.447 56.287 -0.105 0.000 0.930 83 K CB -0.565 31.935 32.500 -0.001 0.000 0.714 83 K HN 0.622 nan 8.250 nan 0.000 0.438 84 I N -1.191 119.345 120.570 -0.057 0.000 2.264 84 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 84 I C 2.249 178.330 176.117 -0.061 0.000 1.111 84 I CA 1.346 62.614 61.300 -0.054 0.000 1.382 84 I CB -0.664 37.334 38.000 -0.003 0.000 1.060 84 I HN 0.092 nan 8.210 nan 0.000 0.418 85 F N 2.762 122.663 119.950 -0.082 0.000 2.075 85 F HA -0.236 4.290 4.527 -0.001 0.000 0.297 85 F C 2.113 177.886 175.800 -0.044 0.000 1.113 85 F CA 2.244 60.286 58.000 0.069 0.000 1.218 85 F CB -0.538 38.493 39.000 0.052 0.000 0.984 85 F HN 0.123 nan 8.300 nan 0.000 0.472 86 D N 0.082 120.388 120.400 -0.157 0.000 2.158 86 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 86 D C 2.053 178.225 176.300 -0.215 0.000 0.995 86 D CA 1.564 55.405 54.000 -0.265 0.000 0.846 86 D CB -0.172 40.366 40.800 -0.437 0.000 0.941 86 D HN 0.320 nan 8.370 nan 0.000 0.456 87 E N -0.002 120.099 120.200 -0.165 0.000 2.085 87 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 87 E C 2.254 178.799 176.600 -0.091 0.000 0.994 87 E CA 0.650 56.985 56.400 -0.108 0.000 0.801 87 E CB -0.182 29.472 29.700 -0.077 0.000 0.743 87 E HN 0.458 nan 8.360 nan 0.000 0.453 88 I N 0.585 121.093 120.570 -0.103 0.000 2.233 88 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 88 I C 2.509 178.568 176.117 -0.096 0.000 1.093 88 I CA 0.544 61.824 61.300 -0.033 0.000 1.380 88 I CB -1.228 36.803 38.000 0.053 0.000 1.067 88 I HN 0.113 nan 8.210 nan 0.000 0.413 89 L N 0.914 121.997 121.223 -0.233 0.000 2.042 89 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 89 L C 2.492 179.300 176.870 -0.103 0.000 1.076 89 L CA 1.723 56.441 54.840 -0.203 0.000 0.749 89 L CB -0.682 41.192 42.059 -0.308 0.000 0.893 89 L HN -0.022 nan 8.230 nan 0.000 0.432 90 V N -0.044 119.812 119.914 -0.096 0.000 2.427 90 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 90 V C 2.373 178.434 176.094 -0.055 0.000 1.051 90 V CA 1.599 63.862 62.300 -0.062 0.000 1.048 90 V CB -0.875 30.914 31.823 -0.055 0.000 0.666 90 V HN 0.505 nan 8.190 nan 0.000 0.456 91 N N 0.539 119.207 118.700 -0.053 0.000 2.149 91 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 91 N C 1.889 177.376 175.510 -0.038 0.000 1.019 91 N CA 1.673 54.698 53.050 -0.041 0.000 0.857 91 N CB -0.352 38.130 38.487 -0.008 0.000 0.997 91 N HN 0.511 nan 8.380 nan 0.000 0.426 92 A N 1.080 123.878 122.820 -0.038 0.000 1.845 92 A HA 0.017 4.337 4.320 -0.001 0.000 0.215 92 A C 2.390 179.948 177.584 -0.044 0.000 1.195 92 A CA 2.071 54.083 52.037 -0.042 0.000 0.616 92 A CB -1.084 17.898 19.000 -0.030 0.000 0.832 92 A HN 0.298 nan 8.150 nan 0.000 0.443 93 A N -0.071 122.723 122.820 -0.043 0.000 1.948 93 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 93 A C 1.696 179.251 177.584 -0.049 0.000 1.177 93 A CA 2.269 54.278 52.037 -0.047 0.000 0.636 93 A CB -0.872 18.095 19.000 -0.056 0.000 0.815 93 A HN 0.503 nan 8.150 nan 0.000 0.449 94 D N -0.345 120.025 120.400 -0.050 0.000 2.133 94 D HA -0.178 4.461 4.640 -0.001 0.000 0.195 94 D C 1.809 178.079 176.300 -0.051 0.000 0.997 94 D CA 1.540 55.509 54.000 -0.052 0.000 0.840 94 D CB -0.353 40.412 40.800 -0.058 0.000 0.947 94 D HN 0.480 nan 8.370 nan 0.000 0.452 95 N N -0.141 118.527 118.700 -0.053 0.000 2.192 95 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 95 N C 1.740 177.226 175.510 -0.040 0.000 1.013 95 N CA 2.050 55.069 53.050 -0.053 0.000 0.863 95 N CB -0.258 38.190 38.487 -0.067 0.000 0.990 95 N HN 0.264 nan 8.380 nan 0.000 0.430 96 K N 0.379 120.758 120.400 -0.036 0.000 2.173 96 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 96 K C 1.893 178.481 176.600 -0.021 0.000 1.046 96 K CA 1.724 57.996 56.287 -0.025 0.000 0.929 96 K CB -0.760 31.722 32.500 -0.029 0.000 0.720 96 K HN 0.345 nan 8.250 nan 0.000 0.453 97 Q N -0.937 118.846 119.800 -0.027 0.000 2.212 97 Q HA 0.018 4.357 4.340 -0.001 0.000 0.199 97 Q C 2.213 178.204 176.000 -0.016 0.000 0.950 97 Q CA 1.231 57.022 55.803 -0.020 0.000 0.863 97 Q CB 0.030 28.751 28.738 -0.028 0.000 0.944 97 Q HN 0.734 nan 8.270 nan 0.000 0.465 98 R N 0.802 121.287 120.500 -0.025 0.000 2.148 98 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 98 R C -0.351 175.941 176.300 -0.014 0.000 1.088 98 R CA 1.125 57.211 56.100 -0.023 0.000 0.985 98 R CB 0.377 30.655 30.300 -0.037 0.000 0.880 98 R HN -0.029 nan 8.270 nan 0.000 0.451 99 D N -1.547 118.845 120.400 -0.013 0.000 2.319 99 D HA 0.198 4.837 4.640 -0.001 0.000 0.237 99 D C -2.253 174.047 176.300 0.001 0.000 1.353 99 D CA -1.975 52.022 54.000 -0.005 0.000 0.992 99 D CB 1.913 42.708 40.800 -0.008 0.000 1.368 99 D HN -0.194 nan 8.370 nan 0.000 0.564 100 P HA -0.146 nan 4.420 nan 0.000 0.220 100 P C 1.303 178.614 177.300 0.018 0.000 1.144 100 P CA 1.652 64.760 63.100 0.014 0.000 0.800 100 P CB 0.268 31.979 31.700 0.018 0.000 0.772 101 K N -0.348 120.062 120.400 0.018 0.000 2.209 101 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 101 K C 1.155 177.773 176.600 0.029 0.000 1.048 101 K CA 0.954 57.257 56.287 0.025 0.000 0.940 101 K CB -1.420 31.096 32.500 0.026 0.000 0.729 101 K HN 0.242 nan 8.250 nan 0.000 0.451 102 M N 1.197 120.808 119.600 0.018 0.000 2.252 102 M HA 0.018 4.498 4.480 -0.001 0.000 0.321 102 M C 0.572 176.897 176.300 0.042 0.000 1.070 102 M CA 1.468 56.779 55.300 0.019 0.000 1.143 102 M CB 0.789 33.385 32.600 -0.006 0.000 1.498 102 M HN 0.388 nan 8.290 nan 0.000 0.445 103 S N 1.896 117.639 115.700 0.072 0.000 2.702 103 S HA 0.217 4.686 4.470 -0.001 0.000 0.257 103 S C -0.416 174.272 174.600 0.146 0.000 0.981 103 S CA -0.643 57.613 58.200 0.093 0.000 1.414 103 S CB -0.042 63.213 63.200 0.092 0.000 1.239 103 S HN 0.807 nan 8.310 nan 0.000 0.676 104 C N 1.936 121.347 119.300 0.185 0.000 2.880 104 C HA 0.802 5.261 4.460 -0.001 0.000 0.320 104 C C -2.053 173.128 174.990 0.318 0.000 1.176 104 C CA -0.502 58.690 59.018 0.289 0.000 1.390 104 C CB 0.971 28.922 27.740 0.351 0.000 1.846 104 C HN 0.538 nan 8.230 nan 0.000 0.478 105 I N 4.730 125.489 120.570 0.316 0.000 2.478 105 I HA 0.513 4.682 4.170 -0.001 0.000 0.287 105 I C 0.334 176.642 176.117 0.318 0.000 1.042 105 I CA -0.272 61.199 61.300 0.284 0.000 1.067 105 I CB 1.190 39.278 38.000 0.146 0.000 1.233 105 I HN 0.917 nan 8.210 nan 0.000 0.431 106 R N 5.562 126.266 120.500 0.340 0.000 2.396 106 R HA 0.657 4.996 4.340 -0.001 0.000 0.292 106 R C -0.786 175.606 176.300 0.154 0.000 1.240 106 R CA -0.447 55.761 56.100 0.180 0.000 1.270 106 R CB 0.359 30.592 30.300 -0.112 0.000 1.108 106 R HN 0.433 nan 8.270 nan 0.000 0.573 107 V N 1.429 121.427 119.914 0.141 0.000 2.811 107 V HA 0.461 4.580 4.120 -0.001 0.000 0.302 107 V C 0.606 176.753 176.094 0.088 0.000 1.063 107 V CA 0.104 62.477 62.300 0.120 0.000 1.088 107 V CB 1.832 33.746 31.823 0.151 0.000 0.982 107 V HN 0.810 nan 8.190 nan 0.000 0.485 108 T N 5.444 120.040 114.554 0.071 0.000 2.937 108 T HA 0.609 4.958 4.350 -0.001 0.000 0.297 108 T C -0.651 174.067 174.700 0.030 0.000 0.991 108 T CA -0.155 61.965 62.100 0.032 0.000 0.990 108 T CB 0.683 69.548 68.868 -0.005 0.000 0.991 108 T HN 0.415 nan 8.240 nan 0.000 0.440 109 I N 2.936 123.525 120.570 0.032 0.000 2.447 109 I HA 0.423 4.593 4.170 -0.001 0.000 0.287 109 I C -0.761 175.360 176.117 0.006 0.000 1.023 109 I CA -0.727 60.587 61.300 0.023 0.000 1.083 109 I CB 1.928 39.951 38.000 0.038 0.000 1.245 109 I HN 0.462 nan 8.210 nan 0.000 0.434 110 D N 8.494 128.892 120.400 -0.004 0.000 2.443 110 D HA 0.327 4.966 4.640 -0.001 0.000 0.281 110 D C -1.938 174.367 176.300 0.007 0.000 1.210 110 D CA -2.138 51.862 54.000 -0.000 0.000 0.875 110 D CB 1.468 42.264 40.800 -0.008 0.000 1.125 110 D HN 0.107 nan 8.370 nan 0.000 0.503 111 P HA -0.150 nan 4.420 nan 0.000 0.219 111 P C 1.155 178.471 177.300 0.027 0.000 1.144 111 P CA 1.668 64.781 63.100 0.022 0.000 0.806 111 P CB 0.393 32.105 31.700 0.020 0.000 0.771 112 E N -0.119 120.093 120.200 0.021 0.000 2.033 112 E HA -0.127 4.223 4.350 -0.001 0.000 0.189 112 E C 1.640 178.254 176.600 0.024 0.000 0.979 112 E CA 1.173 57.586 56.400 0.021 0.000 0.802 112 E CB -1.417 28.292 29.700 0.015 0.000 0.763 112 E HN 0.289 nan 8.360 nan 0.000 0.449 113 N N 0.853 119.564 118.700 0.019 0.000 2.314 113 N HA 0.009 4.748 4.740 -0.001 0.000 0.200 113 N C -0.009 175.519 175.510 0.029 0.000 1.135 113 N CA 0.527 53.590 53.050 0.021 0.000 0.835 113 N CB 0.226 38.720 38.487 0.011 0.000 0.989 113 N HN 0.462 nan 8.380 nan 0.000 0.478 114 N N 0.295 119.017 118.700 0.036 0.000 2.686 114 N HA -0.233 4.507 4.740 -0.001 0.000 0.261 114 N C -1.186 174.345 175.510 0.034 0.000 1.001 114 N CA 0.758 53.840 53.050 0.054 0.000 0.764 114 N CB -1.317 37.220 38.487 0.084 0.000 0.898 114 N HN 0.190 nan 8.380 nan 0.000 0.544 115 L N 0.749 121.965 121.223 -0.012 0.000 2.439 115 L HA 0.754 5.093 4.340 -0.001 0.000 0.270 115 L C 0.016 176.795 176.870 -0.152 0.000 0.972 115 L CA -0.855 53.941 54.840 -0.074 0.000 0.836 115 L CB 1.381 43.412 42.059 -0.048 0.000 1.255 115 L HN 0.176 nan 8.230 nan 0.000 0.404 116 I N 1.792 122.140 120.570 -0.370 0.000 2.498 116 I HA 0.815 4.985 4.170 -0.001 0.000 0.301 116 I C 0.433 176.278 176.117 -0.452 0.000 0.984 116 I CA -0.619 60.400 61.300 -0.468 0.000 1.204 116 I CB 1.715 39.136 38.000 -0.965 0.000 1.362 116 I HN 0.734 nan 8.210 nan 0.000 0.471 117 S N 5.575 121.154 115.700 -0.203 0.000 2.614 117 S HA 0.686 5.155 4.470 -0.001 0.000 0.275 117 S C -1.249 173.356 174.600 0.009 0.000 1.161 117 S CA -0.371 57.771 58.200 -0.095 0.000 0.969 117 S CB 0.908 64.080 63.200 -0.046 0.000 1.059 117 S HN 0.316 nan 8.310 nan 0.000 0.482 118 I N 4.522 125.119 120.570 0.046 0.000 2.448 118 I HA 0.452 4.621 4.170 -0.001 0.000 0.281 118 I C -0.777 175.424 176.117 0.140 0.000 1.027 118 I CA -0.119 61.231 61.300 0.084 0.000 1.111 118 I CB 1.276 39.293 38.000 0.029 0.000 1.236 118 I HN 0.743 nan 8.210 nan 0.000 0.452 119 W N 8.306 129.600 121.300 -0.010 0.000 2.551 119 W HA 0.667 5.326 4.660 -0.001 0.000 0.330 119 W C -0.683 175.843 176.519 0.012 0.000 1.063 119 W CA -0.180 57.170 57.345 0.008 0.000 1.222 119 W CB 1.106 30.555 29.460 -0.019 0.000 1.349 119 W HN 0.590 nan 8.180 nan 0.000 0.536 120 N N 4.706 123.056 118.700 -0.583 0.000 2.371 120 N HA 0.199 4.938 4.740 -0.001 0.000 0.280 120 N C -1.159 173.721 175.510 -1.051 0.000 1.084 120 N CA -0.679 52.049 53.050 -0.537 0.000 0.892 120 N CB 1.188 39.542 38.487 -0.221 0.000 1.653 120 N HN 0.609 nan 8.380 nan 0.000 0.480 121 N N 0.775 119.043 118.700 -0.720 0.000 2.443 121 N HA 0.572 5.311 4.740 -0.001 0.000 0.294 121 N C 0.702 176.087 175.510 -0.208 0.000 1.289 121 N CA 0.664 53.450 53.050 -0.441 0.000 0.966 121 N CB -0.230 38.255 38.487 -0.003 0.000 1.122 121 N HN 0.972 nan 8.380 nan 0.000 0.569 122 G N -3.198 105.551 108.800 -0.084 0.000 2.707 122 G HA2 0.304 4.263 3.960 -0.001 0.000 0.686 122 G HA3 0.304 4.263 3.960 -0.001 0.000 0.686 122 G C -0.374 174.488 174.900 -0.064 0.000 1.315 122 G CA -0.050 45.018 45.100 -0.053 0.000 0.832 122 G HN 0.898 nan 8.290 nan 0.000 0.573 123 K N 0.012 120.391 120.400 -0.036 0.000 2.473 123 K HA 0.545 4.864 4.320 -0.001 0.000 0.277 123 K C 1.461 178.013 176.600 -0.080 0.000 1.052 123 K CA 1.563 57.831 56.287 -0.031 0.000 1.114 123 K CB -0.103 32.392 32.500 -0.009 0.000 0.869 123 K HN 2.321 nan 8.250 nan 0.000 0.481 124 G N 0.902 109.641 108.800 -0.102 0.000 2.621 124 G HA2 0.508 4.467 3.960 -0.001 0.000 0.271 124 G HA3 0.508 4.467 3.960 -0.001 0.000 0.271 124 G C 0.138 174.951 174.900 -0.145 0.000 1.236 124 G CA -0.816 44.176 45.100 -0.178 0.000 0.958 124 G HN 0.826 nan 8.290 nan 0.000 0.512 125 I N 0.950 121.412 120.570 -0.179 0.000 2.529 125 I HA 0.142 4.311 4.170 -0.001 0.000 0.284 125 I C -1.934 174.048 176.117 -0.223 0.000 1.082 125 I CA -1.563 59.636 61.300 -0.169 0.000 1.406 125 I CB 1.461 39.371 38.000 -0.150 0.000 1.405 125 I HN 0.159 nan 8.210 nan 0.000 0.548 126 P HA -0.049 nan 4.420 nan 0.000 0.253 126 P C -0.430 176.606 177.300 -0.439 0.000 1.170 126 P CA 0.171 62.954 63.100 -0.529 0.000 0.806 126 P CB 0.054 31.429 31.700 -0.543 0.000 0.775 127 V N 6.156 125.851 119.914 -0.364 0.000 2.222 127 V HA 0.242 4.362 4.120 -0.001 0.000 0.253 127 V C 0.568 176.713 176.094 0.085 0.000 1.210 127 V CA 0.240 62.481 62.300 -0.098 0.000 1.079 127 V CB 0.141 31.955 31.823 -0.014 0.000 1.265 127 V HN 0.354 nan 8.190 nan 0.000 0.494 128 V N 2.960 122.975 119.914 0.168 0.000 3.258 128 V HA 0.530 4.649 4.120 -0.001 0.000 0.299 128 V C -1.007 175.069 176.094 -0.029 0.000 1.376 128 V CA -0.715 61.700 62.300 0.191 0.000 1.063 128 V CB 2.528 34.352 31.823 0.002 0.000 1.103 128 V HN 0.727 nan 8.190 nan 0.000 0.451 129 E N 2.253 122.268 120.200 -0.309 0.000 2.283 129 E HA 0.267 4.616 4.350 -0.001 0.000 0.278 129 E C -0.904 175.618 176.600 -0.130 0.000 1.027 129 E CA -0.592 55.583 56.400 -0.374 0.000 0.843 129 E CB 0.622 30.045 29.700 -0.461 0.000 1.062 129 E HN 0.815 nan 8.360 nan 0.000 0.401 130 H N 4.410 123.403 119.070 -0.129 0.000 2.899 130 H HA 0.051 4.606 4.556 -0.001 0.000 0.303 130 H C 0.324 175.614 175.328 -0.063 0.000 1.042 130 H CA 0.637 56.641 56.048 -0.073 0.000 1.479 130 H CB 0.848 30.578 29.762 -0.053 0.000 1.493 130 H HN 0.587 nan 8.280 nan 0.000 0.534 131 K N 3.122 123.517 120.400 -0.008 0.000 2.442 131 K HA -0.029 4.290 4.320 -0.001 0.000 0.198 131 K C 1.475 178.135 176.600 0.100 0.000 1.042 131 K CA 0.646 56.949 56.287 0.027 0.000 0.958 131 K CB 0.710 33.194 32.500 -0.027 0.000 0.766 131 K HN 0.285 nan 8.250 nan 0.000 0.474 132 V N 0.289 120.360 119.914 0.261 0.000 3.048 132 V HA -0.024 4.095 4.120 -0.001 0.000 0.241 132 V C 1.602 177.743 176.094 0.077 0.000 1.129 132 V CA 0.807 63.205 62.300 0.164 0.000 1.128 132 V CB 0.257 32.189 31.823 0.183 0.000 0.849 132 V HN 0.096 nan 8.190 nan 0.000 0.475 133 E N 0.030 120.263 120.200 0.054 0.000 2.371 133 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 133 E C 0.406 176.999 176.600 -0.012 0.000 1.012 133 E CA 0.028 56.369 56.400 -0.098 0.000 0.860 133 E CB 0.006 29.506 29.700 -0.334 0.000 0.811 133 E HN 0.320 nan 8.360 nan 0.000 0.502 134 K N -0.189 120.233 120.400 0.036 0.000 3.096 134 K HA -0.206 4.113 4.320 -0.001 0.000 0.266 134 K C 0.188 176.787 176.600 -0.003 0.000 1.043 134 K CA 0.683 56.975 56.287 0.008 0.000 0.758 134 K CB -2.176 30.326 32.500 0.004 0.000 1.260 134 K HN 0.381 nan 8.250 nan 0.000 0.481 135 M N -1.229 118.374 119.600 0.005 0.000 2.682 135 M HA 0.328 4.808 4.480 -0.001 0.000 0.272 135 M C -1.288 175.031 176.300 0.032 0.000 1.232 135 M CA -0.936 54.382 55.300 0.030 0.000 0.849 135 M CB 1.473 34.120 32.600 0.078 0.000 1.695 135 M HN -0.027 nan 8.290 nan 0.000 0.481 136 Y N 1.545 121.909 120.300 0.107 0.000 2.465 136 Y HA 0.151 4.700 4.550 -0.001 0.000 0.331 136 Y C 1.281 177.171 175.900 -0.018 0.000 1.102 136 Y CA 0.369 58.510 58.100 0.069 0.000 1.358 136 Y CB 0.840 39.404 38.460 0.175 0.000 1.213 136 Y HN 0.504 nan 8.280 nan 0.000 0.525 137 V N 6.035 126.014 119.914 0.109 0.000 2.252 137 V HA -0.338 3.781 4.120 -0.001 0.000 0.255 137 V C -0.753 175.290 176.094 -0.085 0.000 1.071 137 V CA 2.270 64.573 62.300 0.006 0.000 1.050 137 V CB -1.552 30.231 31.823 -0.065 0.000 0.654 137 V HN 0.667 nan 8.190 nan 0.000 0.448 138 P HA -0.136 nan 4.420 nan 0.000 0.215 138 P C 1.670 178.939 177.300 -0.051 0.000 1.153 138 P CA 2.074 64.900 63.100 -0.457 0.000 0.853 138 P CB -0.180 30.511 31.700 -1.682 0.000 0.788 139 A N -1.223 121.628 122.820 0.051 0.000 2.014 139 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 139 A C 2.053 179.841 177.584 0.340 0.000 1.163 139 A CA 1.079 53.439 52.037 0.538 0.000 0.652 139 A CB -1.456 17.895 19.000 0.585 0.000 0.808 139 A HN 0.143 nan 8.150 nan 0.000 0.449 140 L N 0.663 121.979 121.223 0.154 0.000 2.023 140 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 140 L C 2.171 179.006 176.870 -0.058 0.000 1.073 140 L CA 2.127 56.991 54.840 0.041 0.000 0.745 140 L CB -0.491 41.563 42.059 -0.007 0.000 0.900 140 L HN 0.543 nan 8.230 nan 0.000 0.435 141 I N -4.458 116.050 120.570 -0.105 0.000 3.176 141 I HA -0.068 4.101 4.170 -0.001 0.000 0.275 141 I C 1.312 177.139 176.117 -0.483 0.000 1.298 141 I CA 1.132 62.259 61.300 -0.290 0.000 1.445 141 I CB -0.444 37.347 38.000 -0.349 0.000 1.075 141 I HN 0.142 nan 8.210 nan 0.000 0.482 142 F N 1.413 121.248 119.950 -0.192 0.000 2.727 142 F HA 0.413 4.939 4.527 -0.001 0.000 0.302 142 F C 2.176 177.602 175.800 -0.624 0.000 1.107 142 F CA 0.394 58.201 58.000 -0.322 0.000 1.277 142 F CB 0.821 39.695 39.000 -0.209 0.000 1.079 142 F HN 0.061 nan 8.300 nan 0.000 0.594 143 G N -1.217 107.402 108.800 -0.303 0.000 3.274 143 G HA2 0.165 4.124 3.960 -0.001 0.000 0.250 143 G HA3 0.165 4.124 3.960 -0.001 0.000 0.250 143 G C 0.151 174.959 174.900 -0.153 0.000 1.024 143 G CA 0.049 44.931 45.100 -0.363 0.000 0.840 143 G HN -0.057 nan 8.290 nan 0.000 0.522 144 Q N 0.854 120.564 119.800 -0.150 0.000 2.310 144 Q HA 0.418 4.757 4.340 -0.001 0.000 0.270 144 Q C -0.350 175.535 176.000 -0.193 0.000 1.025 144 Q CA -0.460 55.267 55.803 -0.128 0.000 0.772 144 Q CB 2.587 31.276 28.738 -0.080 0.000 1.253 144 Q HN 0.174 nan 8.270 nan 0.000 0.450 145 L N 2.613 123.713 121.223 -0.205 0.000 2.499 145 L HA 0.063 4.403 4.340 -0.001 0.000 0.281 145 L C 0.950 177.659 176.870 -0.268 0.000 1.234 145 L CA -0.006 54.658 54.840 -0.294 0.000 0.839 145 L CB 0.063 41.960 42.059 -0.270 0.000 1.104 145 L HN 0.649 nan 8.230 nan 0.000 0.500 146 L N 0.616 121.616 121.223 -0.373 0.000 3.608 146 L HA -0.173 4.166 4.340 -0.001 0.000 0.422 146 L C -0.179 176.726 176.870 0.058 0.000 1.260 146 L CA 0.293 55.041 54.840 -0.153 0.000 0.889 146 L CB -2.447 39.531 42.059 -0.136 0.000 1.821 146 L HN 0.877 nan 8.230 nan 0.000 0.884 147 T N -2.713 111.795 114.554 -0.077 0.000 2.812 147 T HA 0.739 5.088 4.350 -0.001 0.000 0.282 147 T C -0.203 174.273 174.700 -0.373 0.000 0.990 147 T CA -0.064 61.961 62.100 -0.125 0.000 0.960 147 T CB 2.733 71.493 68.868 -0.181 0.000 0.948 147 T HN 0.350 nan 8.240 nan 0.000 0.438 148 S N 1.237 116.585 115.700 -0.585 0.000 2.578 148 S HA 0.530 4.999 4.470 -0.001 0.000 0.272 148 S C 0.382 174.656 174.600 -0.544 0.000 1.145 148 S CA -0.094 57.655 58.200 -0.751 0.000 0.835 148 S CB 1.104 63.564 63.200 -1.234 0.000 1.104 148 S HN 1.255 nan 8.310 nan 0.000 0.458 149 S N 1.561 117.048 115.700 -0.354 0.000 2.540 149 S HA 0.270 4.739 4.470 -0.001 0.000 0.218 149 S C 0.246 174.754 174.600 -0.153 0.000 0.977 149 S CA -0.385 57.702 58.200 -0.188 0.000 0.918 149 S CB -0.372 62.749 63.200 -0.132 0.000 0.806 149 S HN 0.624 nan 8.310 nan 0.000 0.496 150 N N 0.813 119.372 118.700 -0.235 0.000 2.321 150 N HA 0.211 4.950 4.740 -0.001 0.000 0.242 150 N C -0.455 175.052 175.510 -0.006 0.000 1.141 150 N CA -0.085 52.898 53.050 -0.112 0.000 0.864 150 N CB 0.021 38.443 38.487 -0.108 0.000 1.100 150 N HN 0.326 nan 8.380 nan 0.000 0.510 151 Y N 0.755 121.046 120.300 -0.016 0.000 2.519 151 Y HA 0.073 4.623 4.550 -0.001 0.000 0.287 151 Y C 0.812 176.709 175.900 -0.004 0.000 1.128 151 Y CA -0.235 57.859 58.100 -0.010 0.000 1.282 151 Y CB 0.028 38.478 38.460 -0.018 0.000 1.027 151 Y HN -0.027 nan 8.280 nan 0.000 0.551 152 D N 0.465 120.953 120.400 0.146 0.000 2.380 152 D HA 0.076 4.716 4.640 -0.001 0.000 0.230 152 D C -0.108 176.228 176.300 0.061 0.000 1.154 152 D CA 0.029 54.080 54.000 0.085 0.000 0.859 152 D CB 0.546 41.381 40.800 0.060 0.000 1.045 152 D HN 0.027 nan 8.370 nan 0.000 0.495 153 D N 2.264 122.698 120.400 0.056 0.000 2.340 153 D HA -0.023 4.617 4.640 -0.001 0.000 0.220 153 D C 0.586 176.905 176.300 0.031 0.000 1.039 153 D CA 0.151 54.176 54.000 0.043 0.000 0.866 153 D CB 0.404 41.229 40.800 0.042 0.000 0.913 153 D HN 0.407 nan 8.370 nan 0.000 0.523 154 D N 0.093 120.511 120.400 0.029 0.000 2.317 154 D HA -0.055 4.584 4.640 -0.001 0.000 0.211 154 D C 2.112 178.426 176.300 0.023 0.000 0.966 154 D CA 0.867 54.881 54.000 0.023 0.000 0.876 154 D CB 0.028 40.840 40.800 0.021 0.000 0.927 154 D HN 0.465 nan 8.370 nan 0.000 0.519 155 E N 1.081 121.295 120.200 0.024 0.000 2.230 155 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 155 E C 0.572 177.184 176.600 0.021 0.000 0.987 155 E CA 0.223 56.635 56.400 0.020 0.000 0.841 155 E CB -0.685 29.026 29.700 0.017 0.000 0.783 155 E HN 0.284 nan 8.360 nan 0.000 0.481 156 K N -0.585 119.828 120.400 0.022 0.000 4.868 156 K HA -0.095 4.224 4.320 -0.001 0.000 0.324 156 K C -0.243 176.365 176.600 0.015 0.000 0.971 156 K CA 0.586 56.886 56.287 0.022 0.000 1.034 156 K CB -2.094 30.423 32.500 0.028 0.000 1.672 156 K HN 0.573 nan 8.250 nan 0.000 0.426 157 K N 0.792 121.197 120.400 0.007 0.000 2.235 157 K HA 0.475 4.794 4.320 -0.001 0.000 0.266 157 K C 0.529 177.120 176.600 -0.016 0.000 0.980 157 K CA -0.209 56.075 56.287 -0.004 0.000 0.849 157 K CB 1.068 33.562 32.500 -0.010 0.000 1.098 157 K HN 0.605 nan 8.250 nan 0.000 0.445 158 V N 0.478 120.374 119.914 -0.029 0.000 3.273 158 V HA 0.153 4.272 4.120 -0.001 0.000 0.379 158 V C 0.622 176.683 176.094 -0.055 0.000 1.256 158 V CA 0.291 62.557 62.300 -0.056 0.000 1.455 158 V CB -1.896 29.873 31.823 -0.090 0.000 1.247 158 V HN 0.825 nan 8.190 nan 0.000 0.469 159 T N -2.415 112.118 114.554 -0.036 0.000 2.899 159 T HA 0.572 4.921 4.350 -0.001 0.000 0.284 159 T C 1.224 175.916 174.700 -0.014 0.000 1.004 159 T CA 0.165 62.245 62.100 -0.034 0.000 1.043 159 T CB 1.629 70.475 68.868 -0.037 0.000 1.013 159 T HN 0.469 nan 8.240 nan 0.000 0.518 160 G N -0.106 108.687 108.800 -0.013 0.000 2.985 160 G HA2 0.444 4.403 3.960 -0.001 0.000 0.209 160 G HA3 0.444 4.403 3.960 -0.001 0.000 0.209 160 G C 0.576 175.491 174.900 0.025 0.000 1.165 160 G CA -0.208 44.903 45.100 0.019 0.000 0.776 160 G HN 1.088 nan 8.290 nan 0.000 0.541 161 G N -2.217 106.581 108.800 -0.002 0.000 2.388 161 G HA2 0.553 4.512 3.960 -0.001 0.000 0.330 161 G HA3 0.553 4.512 3.960 -0.001 0.000 0.330 161 G C 0.124 175.029 174.900 0.008 0.000 1.142 161 G CA 0.375 45.468 45.100 -0.012 0.000 0.908 161 G HN 0.527 nan 8.290 nan 0.000 0.473 162 R N 0.229 120.753 120.500 0.040 0.000 2.700 162 R HA 0.136 4.475 4.340 -0.001 0.000 0.151 162 R C 1.136 177.534 176.300 0.164 0.000 0.918 162 R CA 0.678 56.828 56.100 0.083 0.000 1.891 162 R CB -0.561 29.807 30.300 0.113 0.000 1.667 162 R HN 0.510 nan 8.270 nan 0.000 0.523 163 N N 0.909 119.720 118.700 0.186 0.000 2.280 163 N HA 0.139 4.878 4.740 -0.001 0.000 0.192 163 N C 0.911 176.621 175.510 0.333 0.000 1.109 163 N CA 0.772 54.011 53.050 0.316 0.000 0.855 163 N CB 1.263 39.934 38.487 0.306 0.000 0.974 163 N HN 0.724 nan 8.380 nan 0.000 0.482 164 G N 0.875 109.717 108.800 0.069 0.000 2.371 164 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.299 164 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.299 164 G C 0.129 174.976 174.900 -0.088 0.000 1.014 164 G CA 0.670 45.700 45.100 -0.115 0.000 1.097 164 G HN 0.472 nan 8.290 nan 0.000 0.512 165 Y N -1.189 119.085 120.300 -0.043 0.000 2.723 165 Y HA 0.271 4.820 4.550 -0.001 0.000 0.272 165 Y C 2.787 178.636 175.900 -0.084 0.000 1.142 165 Y CA 0.916 58.995 58.100 -0.035 0.000 1.217 165 Y CB -0.215 38.275 38.460 0.051 0.000 1.391 165 Y HN 0.332 nan 8.280 nan 0.000 0.479 166 G N 1.066 109.923 108.800 0.095 0.000 2.766 166 G HA2 -0.458 3.501 3.960 -0.001 0.000 0.222 166 G HA3 -0.458 3.501 3.960 -0.001 0.000 0.222 166 G C 1.844 176.707 174.900 -0.062 0.000 1.225 166 G CA 1.993 47.096 45.100 0.005 0.000 0.784 166 G HN 0.482 nan 8.290 nan 0.000 0.631 167 A N 0.402 123.147 122.820 -0.124 0.000 1.873 167 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 167 A C 2.368 179.796 177.584 -0.261 0.000 1.193 167 A CA 2.732 54.704 52.037 -0.109 0.000 0.629 167 A CB -0.510 18.317 19.000 -0.288 0.000 0.826 167 A HN 0.368 nan 8.150 nan 0.000 0.447 168 K N -0.048 120.178 120.400 -0.291 0.000 2.063 168 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 168 K C 1.801 178.224 176.600 -0.295 0.000 1.048 168 K CA 1.396 57.471 56.287 -0.353 0.000 0.928 168 K CB -0.567 31.761 32.500 -0.286 0.000 0.713 168 K HN 0.549 nan 8.250 nan 0.000 0.442 169 L N -0.115 121.047 121.223 -0.102 0.000 2.046 169 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 169 L C 2.594 179.492 176.870 0.046 0.000 1.077 169 L CA 1.195 56.069 54.840 0.057 0.000 0.747 169 L CB -0.662 41.504 42.059 0.179 0.000 0.896 169 L HN 0.375 nan 8.230 nan 0.000 0.432 170 C N 0.376 119.596 119.300 -0.133 0.000 2.425 170 C HA -0.164 4.295 4.460 -0.001 0.000 0.277 170 C C 2.778 177.519 174.990 -0.415 0.000 1.280 170 C CA 1.301 60.186 59.018 -0.221 0.000 1.744 170 C CB -1.005 26.549 27.740 -0.309 0.000 1.989 170 C HN 0.590 nan 8.230 nan 0.000 0.491 171 N N 1.145 119.308 118.700 -0.896 0.000 2.058 171 N HA -0.092 4.647 4.740 -0.001 0.000 0.191 171 N C 1.690 176.932 175.510 -0.446 0.000 1.037 171 N CA 2.025 54.420 53.050 -1.090 0.000 0.848 171 N CB -0.505 37.192 38.487 -1.317 0.000 1.021 171 N HN 0.482 nan 8.380 nan 0.000 0.422 172 I N 0.030 120.347 120.570 -0.420 0.000 2.185 172 I HA -0.263 3.906 4.170 -0.001 0.000 0.246 172 I C 0.777 176.546 176.117 -0.581 0.000 1.088 172 I CA 1.220 62.226 61.300 -0.490 0.000 1.347 172 I CB -1.093 36.534 38.000 -0.623 0.000 1.041 172 I HN 0.026 nan 8.210 nan 0.000 0.415 173 F N 0.884 120.781 119.950 -0.089 0.000 2.819 173 F HA 0.231 4.758 4.527 -0.001 0.000 0.294 173 F C 0.653 176.501 175.800 0.080 0.000 1.166 173 F CA -0.009 57.983 58.000 -0.013 0.000 1.374 173 F CB -0.092 38.969 39.000 0.102 0.000 0.956 173 F HN -0.187 nan 8.300 nan 0.000 0.509 174 S N -0.907 114.879 115.700 0.144 0.000 2.538 174 S HA 0.228 4.697 4.470 -0.001 0.000 0.288 174 S C 1.045 175.761 174.600 0.194 0.000 1.108 174 S CA -0.557 57.795 58.200 0.253 0.000 0.971 174 S CB 1.607 65.026 63.200 0.364 0.000 1.041 174 S HN 0.373 nan 8.310 nan 0.000 0.483 175 T N -0.559 114.117 114.554 0.204 0.000 2.867 175 T HA 0.179 4.529 4.350 -0.001 0.000 0.268 175 T C 0.652 175.461 174.700 0.182 0.000 1.057 175 T CA 1.153 63.345 62.100 0.154 0.000 1.136 175 T CB -0.447 68.502 68.868 0.134 0.000 0.874 175 T HN 0.780 nan 8.240 nan 0.000 0.466 176 K N 0.255 120.804 120.400 0.248 0.000 2.513 176 K HA 0.679 4.998 4.320 -0.001 0.000 0.251 176 K C -1.785 175.060 176.600 0.408 0.000 0.939 176 K CA -1.044 55.405 56.287 0.270 0.000 0.793 176 K CB 1.486 34.098 32.500 0.186 0.000 1.241 176 K HN 0.295 nan 8.250 nan 0.000 0.431 177 F N 1.874 121.979 119.950 0.259 0.000 2.579 177 F HA 0.582 5.108 4.527 -0.001 0.000 0.325 177 F C -0.571 175.424 175.800 0.324 0.000 1.162 177 F CA -0.295 57.880 58.000 0.291 0.000 0.946 177 F CB 2.328 41.461 39.000 0.222 0.000 1.211 177 F HN 0.475 nan 8.300 nan 0.000 0.447 178 T N 5.664 120.144 114.554 -0.123 0.000 2.807 178 T HA 0.603 4.952 4.350 -0.001 0.000 0.279 178 T C -0.949 173.608 174.700 -0.239 0.000 0.993 178 T CA -0.614 61.455 62.100 -0.052 0.000 0.970 178 T CB 1.708 70.555 68.868 -0.035 0.000 0.950 178 T HN 0.299 nan 8.240 nan 0.000 0.441 179 V N 3.129 123.019 119.914 -0.040 0.000 2.459 179 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 179 V C -0.047 176.035 176.094 -0.020 0.000 1.029 179 V CA -0.633 61.555 62.300 -0.186 0.000 0.874 179 V CB 1.603 33.295 31.823 -0.219 0.000 0.985 179 V HN 0.915 nan 8.190 nan 0.000 0.438 180 E N 2.516 122.652 120.200 -0.106 0.000 2.302 180 E HA 0.547 4.896 4.350 -0.001 0.000 0.263 180 E C -1.184 175.257 176.600 -0.265 0.000 0.897 180 E CA -0.245 56.112 56.400 -0.071 0.000 0.809 180 E CB 1.902 31.607 29.700 0.008 0.000 1.270 180 E HN 0.714 nan 8.360 nan 0.000 0.410 181 T N 1.871 116.241 114.554 -0.307 0.000 2.906 181 T HA 0.828 5.177 4.350 -0.001 0.000 0.295 181 T C -1.648 172.656 174.700 -0.660 0.000 1.061 181 T CA -0.308 61.464 62.100 -0.547 0.000 1.000 181 T CB 1.493 70.160 68.868 -0.336 0.000 1.103 181 T HN 0.456 nan 8.240 nan 0.000 0.486 182 A N 1.995 124.296 122.820 -0.866 0.000 2.393 182 A HA 0.765 5.084 4.320 -0.001 0.000 0.306 182 A C -0.510 176.781 177.584 -0.488 0.000 1.050 182 A CA -0.690 50.821 52.037 -0.877 0.000 0.724 182 A CB 1.840 19.924 19.000 -1.527 0.000 1.248 182 A HN 0.766 nan 8.150 nan 0.000 0.424 183 S N 0.869 116.426 115.700 -0.238 0.000 2.733 183 S HA 0.518 4.987 4.470 -0.001 0.000 0.307 183 S C 1.321 176.072 174.600 0.252 0.000 1.127 183 S CA 0.318 58.541 58.200 0.039 0.000 1.097 183 S CB 0.821 64.075 63.200 0.089 0.000 1.003 183 S HN 1.394 nan 8.310 nan 0.000 0.477 184 R N 3.135 123.813 120.500 0.296 0.000 2.120 184 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 184 R C 1.743 178.149 176.300 0.177 0.000 1.123 184 R CA 2.092 58.368 56.100 0.293 0.000 0.975 184 R CB -1.437 28.994 30.300 0.219 0.000 0.866 184 R HN 0.849 nan 8.270 nan 0.000 0.446 185 E N -1.174 119.122 120.200 0.161 0.000 2.153 185 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 185 E C 0.775 177.326 176.600 -0.082 0.000 0.988 185 E CA 1.238 57.667 56.400 0.049 0.000 0.811 185 E CB 0.001 29.749 29.700 0.080 0.000 0.746 185 E HN 0.772 nan 8.360 nan 0.000 0.466 186 Y N -0.756 119.586 120.300 0.069 0.000 2.458 186 Y HA 0.171 4.720 4.550 -0.001 0.000 0.256 186 Y C 1.212 177.171 175.900 0.098 0.000 1.159 186 Y CA 0.720 58.863 58.100 0.073 0.000 1.261 186 Y CB 0.626 39.127 38.460 0.067 0.000 1.119 186 Y HN -0.024 nan 8.280 nan 0.000 0.524 187 K N 0.793 121.325 120.400 0.220 0.000 3.016 187 K HA -0.273 4.046 4.320 -0.001 0.000 0.262 187 K C -0.144 176.608 176.600 0.253 0.000 1.043 187 K CA 1.690 58.104 56.287 0.212 0.000 0.761 187 K CB -2.681 29.888 32.500 0.116 0.000 1.230 187 K HN 0.545 nan 8.250 nan 0.000 0.485 188 K N -0.981 119.581 120.400 0.270 0.000 2.469 188 K HA 0.695 5.014 4.320 -0.001 0.000 0.254 188 K C -0.561 176.089 176.600 0.084 0.000 0.939 188 K CA -0.982 55.423 56.287 0.198 0.000 0.812 188 K CB 1.756 34.353 32.500 0.162 0.000 1.301 188 K HN 0.265 nan 8.250 nan 0.000 0.433 189 M N 4.673 124.297 119.600 0.039 0.000 2.072 189 M HA 0.306 4.785 4.480 -0.001 0.000 0.331 189 M C -1.686 174.570 176.300 -0.074 0.000 1.004 189 M CA -0.638 54.585 55.300 -0.128 0.000 0.952 189 M CB 0.319 32.871 32.600 -0.081 0.000 1.511 189 M HN 0.685 nan 8.290 nan 0.000 0.422 190 F N 5.490 125.284 119.950 -0.259 0.000 2.371 190 F HA 0.593 5.119 4.527 -0.001 0.000 0.329 190 F C -0.646 175.023 175.800 -0.219 0.000 1.107 190 F CA 0.074 57.921 58.000 -0.255 0.000 1.137 190 F CB 0.764 39.604 39.000 -0.267 0.000 1.214 190 F HN 0.676 nan 8.300 nan 0.000 0.536 191 K N 4.404 124.287 120.400 -0.862 0.000 2.569 191 K HA 0.339 4.658 4.320 -0.001 0.000 0.259 191 K C -2.008 174.110 176.600 -0.804 0.000 0.932 191 K CA -0.629 55.338 56.287 -0.533 0.000 0.833 191 K CB 1.580 33.918 32.500 -0.270 0.000 1.340 191 K HN 0.835 nan 8.250 nan 0.000 0.429 192 Q N 1.734 121.275 119.800 -0.432 0.000 2.479 192 Q HA 0.399 4.739 4.340 -0.001 0.000 0.276 192 Q C -1.839 174.007 176.000 -0.257 0.000 0.989 192 Q CA -0.629 54.905 55.803 -0.449 0.000 0.864 192 Q CB 2.538 30.925 28.738 -0.586 0.000 1.444 192 Q HN 0.584 nan 8.270 nan 0.000 0.388 193 T N 2.277 116.633 114.554 -0.330 0.000 2.861 193 T HA 0.545 4.894 4.350 -0.001 0.000 0.287 193 T C -1.391 173.227 174.700 -0.137 0.000 1.003 193 T CA -0.445 61.603 62.100 -0.088 0.000 0.977 193 T CB 0.656 69.501 68.868 -0.037 0.000 0.996 193 T HN 0.322 nan 8.240 nan 0.000 0.448 194 W N 2.932 124.323 121.300 0.152 0.000 2.570 194 W HA 0.651 5.310 4.660 -0.001 0.000 0.337 194 W C -0.600 175.999 176.519 0.133 0.000 1.067 194 W CA -0.812 56.620 57.345 0.144 0.000 1.229 194 W CB 1.821 31.392 29.460 0.185 0.000 1.355 194 W HN 0.446 nan 8.180 nan 0.000 0.555 195 M N 1.591 121.363 119.600 0.287 0.000 2.572 195 M HA 0.234 4.714 4.480 -0.001 0.000 0.299 195 M C -0.662 175.723 176.300 0.142 0.000 1.205 195 M CA -0.493 54.921 55.300 0.189 0.000 0.876 195 M CB 1.297 33.964 32.600 0.113 0.000 1.728 195 M HN 0.247 nan 8.290 nan 0.000 0.458 196 D N 2.054 122.518 120.400 0.107 0.000 3.845 196 D HA -0.198 4.441 4.640 -0.001 0.000 0.227 196 D C -0.593 175.715 176.300 0.014 0.000 1.092 196 D CA 0.865 54.898 54.000 0.055 0.000 1.148 196 D CB -0.975 39.849 40.800 0.041 0.000 0.803 196 D HN 1.049 nan 8.370 nan 0.000 0.395 197 N N 0.736 119.416 118.700 -0.032 0.000 2.686 197 N HA -0.305 4.434 4.740 -0.001 0.000 0.249 197 N C 1.144 176.576 175.510 -0.131 0.000 1.082 197 N CA 0.861 53.824 53.050 -0.146 0.000 0.725 197 N CB -0.697 37.676 38.487 -0.189 0.000 1.009 197 N HN 0.743 nan 8.380 nan 0.000 0.545 198 M N -2.805 116.774 119.600 -0.035 0.000 2.818 198 M HA -0.241 4.239 4.480 -0.001 0.000 0.194 198 M C 1.038 177.378 176.300 0.067 0.000 0.586 198 M CA 1.194 56.501 55.300 0.012 0.000 0.664 198 M CB -1.250 31.240 32.600 -0.183 0.000 2.418 198 M HN 0.500 nan 8.290 nan 0.000 0.517 199 G N 0.203 109.035 108.800 0.053 0.000 2.430 199 G HA2 0.299 4.258 3.960 -0.001 0.000 0.216 199 G HA3 0.299 4.258 3.960 -0.001 0.000 0.216 199 G C 0.459 175.407 174.900 0.079 0.000 1.146 199 G CA 0.922 46.048 45.100 0.044 0.000 0.793 199 G HN 0.741 nan 8.290 nan 0.000 0.537 200 R N -0.619 119.946 120.500 0.108 0.000 2.750 200 R HA 0.865 5.204 4.340 -0.001 0.000 0.281 200 R C -0.778 175.577 176.300 0.092 0.000 0.972 200 R CA -0.181 55.968 56.100 0.081 0.000 0.912 200 R CB 1.195 31.520 30.300 0.042 0.000 1.187 200 R HN 0.820 nan 8.270 nan 0.000 0.464 201 A N 1.139 123.956 122.820 -0.005 0.000 2.318 201 A HA 0.782 5.101 4.320 -0.001 0.000 0.317 201 A C 0.658 178.095 177.584 -0.245 0.000 1.159 201 A CA -0.215 51.681 52.037 -0.234 0.000 0.799 201 A CB 1.154 19.998 19.000 -0.260 0.000 1.194 201 A HN 1.596 nan 8.150 nan 0.000 0.479 202 G N 0.723 109.334 108.800 -0.314 0.000 2.634 202 G HA2 0.536 4.495 3.960 -0.001 0.000 0.255 202 G HA3 0.536 4.495 3.960 -0.001 0.000 0.255 202 G C 0.374 175.114 174.900 -0.267 0.000 1.205 202 G CA 0.290 45.252 45.100 -0.231 0.000 0.884 202 G HN 1.249 nan 8.290 nan 0.000 0.549 203 E N -0.144 119.940 120.200 -0.193 0.000 2.438 203 E HA 0.349 4.698 4.350 -0.001 0.000 0.261 203 E C 0.471 176.914 176.600 -0.262 0.000 1.103 203 E CA 0.173 56.464 56.400 -0.182 0.000 0.959 203 E CB 0.386 30.007 29.700 -0.131 0.000 0.958 203 E HN 0.767 nan 8.360 nan 0.000 0.447 204 M N 1.276 120.721 119.600 -0.258 0.000 2.088 204 M HA 0.540 5.019 4.480 -0.001 0.000 0.346 204 M C 0.034 176.110 176.300 -0.375 0.000 1.111 204 M CA -0.213 54.848 55.300 -0.398 0.000 1.017 204 M CB 0.709 33.098 32.600 -0.350 0.000 1.568 204 M HN 0.642 nan 8.290 nan 0.000 0.445 205 E N 6.034 125.975 120.200 -0.432 0.000 2.194 205 E HA 0.553 4.902 4.350 -0.001 0.000 0.284 205 E C -1.730 174.657 176.600 -0.355 0.000 1.035 205 E CA -0.419 55.793 56.400 -0.314 0.000 0.836 205 E CB 0.872 30.427 29.700 -0.241 0.000 1.070 205 E HN 0.851 nan 8.360 nan 0.000 0.401 206 L N 2.224 123.306 121.223 -0.235 0.000 2.346 206 L HA 0.701 5.040 4.340 -0.001 0.000 0.274 206 L C -0.143 176.682 176.870 -0.076 0.000 1.007 206 L CA -0.849 53.881 54.840 -0.183 0.000 0.818 206 L CB 2.166 44.126 42.059 -0.164 0.000 1.284 206 L HN 0.559 nan 8.230 nan 0.000 0.424 207 K N 3.064 123.449 120.400 -0.025 0.000 2.561 207 K HA 0.385 4.704 4.320 -0.001 0.000 0.254 207 K C -2.698 173.961 176.600 0.098 0.000 0.942 207 K CA -1.625 54.682 56.287 0.033 0.000 0.818 207 K CB 2.343 34.864 32.500 0.035 0.000 1.306 207 K HN 0.164 nan 8.250 nan 0.000 0.435 208 P HA -0.051 nan 4.420 nan 0.000 0.266 208 P C -1.263 176.171 177.300 0.224 0.000 1.186 208 P CA 0.212 63.393 63.100 0.135 0.000 0.767 208 P CB 0.295 32.044 31.700 0.082 0.000 0.820 209 F N 0.660 120.641 119.950 0.052 0.000 2.613 209 F HA 0.643 5.169 4.527 -0.001 0.000 0.310 209 F C -0.474 175.361 175.800 0.059 0.000 1.085 209 F CA 0.054 58.092 58.000 0.063 0.000 0.945 209 F CB 1.251 40.296 39.000 0.076 0.000 1.298 209 F HN 0.401 nan 8.300 nan 0.000 0.455 210 N N 1.329 119.366 118.700 -1.105 0.000 2.405 210 N HA 0.784 5.523 4.740 -0.001 0.000 0.274 210 N C -0.439 174.440 175.510 -1.052 0.000 1.170 210 N CA -0.148 52.471 53.050 -0.719 0.000 0.848 210 N CB 1.449 39.732 38.487 -0.339 0.000 1.629 210 N HN 1.898 nan 8.380 nan 0.000 0.481 211 G N -1.664 106.883 108.800 -0.422 0.000 2.362 211 G HA2 0.490 4.450 3.960 -0.001 0.000 0.517 211 G HA3 0.490 4.450 3.960 -0.001 0.000 0.517 211 G C -0.147 174.840 174.900 0.145 0.000 1.256 211 G CA 0.598 45.599 45.100 -0.166 0.000 1.027 211 G HN 1.852 nan 8.290 nan 0.000 0.491 212 E N 0.339 120.672 120.200 0.223 0.000 2.338 212 E HA 0.497 4.847 4.350 -0.001 0.000 0.272 212 E C 0.438 177.270 176.600 0.387 0.000 1.029 212 E CA 0.171 56.725 56.400 0.257 0.000 0.872 212 E CB 0.274 30.090 29.700 0.194 0.000 1.015 212 E HN 0.605 nan 8.360 nan 0.000 0.417 213 D N 0.239 120.794 120.400 0.259 0.000 2.390 213 D HA 0.313 4.952 4.640 -0.001 0.000 0.236 213 D C -0.084 176.274 176.300 0.097 0.000 1.189 213 D CA 1.277 55.356 54.000 0.132 0.000 0.887 213 D CB 0.367 41.179 40.800 0.019 0.000 1.198 213 D HN 0.675 nan 8.370 nan 0.000 0.444 214 Y N -2.675 117.489 120.300 -0.227 0.000 2.465 214 Y HA 0.365 4.914 4.550 -0.001 0.000 0.323 214 Y C -1.720 173.921 175.900 -0.432 0.000 1.191 214 Y CA -0.825 57.024 58.100 -0.418 0.000 1.082 214 Y CB 0.752 39.084 38.460 -0.213 0.000 1.334 214 Y HN 0.090 nan 8.280 nan 0.000 0.449 215 T N 4.791 119.005 114.554 -0.567 0.000 2.841 215 T HA 0.548 4.897 4.350 -0.001 0.000 0.285 215 T C -1.591 172.910 174.700 -0.332 0.000 0.991 215 T CA -0.452 61.371 62.100 -0.461 0.000 0.966 215 T CB 1.069 69.750 68.868 -0.311 0.000 0.962 215 T HN 0.906 nan 8.240 nan 0.000 0.438 216 C N 4.918 124.122 119.300 -0.160 0.000 2.481 216 C HA 0.773 5.232 4.460 -0.001 0.000 0.324 216 C C -1.423 173.526 174.990 -0.069 0.000 1.170 216 C CA -0.761 58.260 59.018 0.005 0.000 1.361 216 C CB -0.718 27.200 27.740 0.297 0.000 1.977 216 C HN 0.829 nan 8.230 nan 0.000 0.459 217 I N 5.046 125.568 120.570 -0.080 0.000 2.362 217 I HA 0.491 4.660 4.170 -0.001 0.000 0.289 217 I C 0.340 176.402 176.117 -0.092 0.000 0.994 217 I CA 0.441 61.630 61.300 -0.184 0.000 1.158 217 I CB 2.116 40.003 38.000 -0.188 0.000 1.315 217 I HN 0.638 nan 8.210 nan 0.000 0.451 218 T N 7.289 121.756 114.554 -0.145 0.000 2.812 218 T HA 0.726 5.075 4.350 -0.001 0.000 0.282 218 T C -0.718 173.953 174.700 -0.047 0.000 0.990 218 T CA -0.409 61.626 62.100 -0.109 0.000 0.960 218 T CB 0.685 69.510 68.868 -0.072 0.000 0.948 218 T HN 0.317 nan 8.240 nan 0.000 0.438 219 F N 0.284 120.217 119.950 -0.027 0.000 2.626 219 F HA 0.720 5.246 4.527 -0.001 0.000 0.311 219 F C -0.925 174.966 175.800 0.153 0.000 1.088 219 F CA -1.353 56.702 58.000 0.092 0.000 0.949 219 F CB 1.649 40.801 39.000 0.253 0.000 1.322 219 F HN 0.285 nan 8.300 nan 0.000 0.461 220 Q N 2.323 122.374 119.800 0.418 0.000 2.454 220 Q HA 0.392 4.731 4.340 -0.001 0.000 0.255 220 Q C -2.711 173.545 176.000 0.427 0.000 1.034 220 Q CA -2.095 53.889 55.803 0.301 0.000 0.736 220 Q CB 1.753 30.606 28.738 0.192 0.000 1.210 220 Q HN 0.323 nan 8.270 nan 0.000 0.500 221 P HA -0.172 nan 4.420 nan 0.000 0.264 221 P C -0.500 177.034 177.300 0.390 0.000 1.173 221 P CA 0.339 63.755 63.100 0.527 0.000 0.761 221 P CB 0.509 32.522 31.700 0.522 0.000 0.794 222 D N 3.176 123.798 120.400 0.369 0.000 2.522 222 D HA 0.070 4.709 4.640 -0.001 0.000 0.218 222 D C 1.129 177.524 176.300 0.158 0.000 1.149 222 D CA 0.043 54.161 54.000 0.195 0.000 0.981 222 D CB -0.307 40.548 40.800 0.092 0.000 1.041 222 D HN 0.245 nan 8.370 nan 0.000 0.518 223 L N 1.803 123.175 121.223 0.248 0.000 2.261 223 L HA -0.186 4.153 4.340 -0.001 0.000 0.216 223 L C 2.690 179.639 176.870 0.131 0.000 1.114 223 L CA 1.246 56.256 54.840 0.283 0.000 0.777 223 L CB -0.595 41.600 42.059 0.228 0.000 0.910 223 L HN 0.341 nan 8.230 nan 0.000 0.440 224 S N 0.364 116.095 115.700 0.052 0.000 2.370 224 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 224 S C 2.185 176.751 174.600 -0.057 0.000 1.033 224 S CA 1.305 59.512 58.200 0.012 0.000 1.011 224 S CB -0.174 63.031 63.200 0.008 0.000 0.852 224 S HN 0.183 nan 8.310 nan 0.000 0.457 225 K N 0.102 120.386 120.400 -0.195 0.000 2.147 225 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 225 K C 0.649 176.991 176.600 -0.430 0.000 1.049 225 K CA 0.871 56.938 56.287 -0.368 0.000 0.936 225 K CB -0.401 31.766 32.500 -0.556 0.000 0.722 225 K HN 0.605 nan 8.250 nan 0.000 0.446 226 F N 1.276 121.272 119.950 0.077 0.000 2.641 226 F HA 0.212 4.738 4.527 -0.001 0.000 0.302 226 F C 0.331 176.154 175.800 0.037 0.000 1.098 226 F CA -0.560 57.464 58.000 0.040 0.000 1.318 226 F CB 0.050 39.079 39.000 0.049 0.000 1.035 226 F HN -0.172 nan 8.300 nan 0.000 0.551 227 K N 0.246 120.723 120.400 0.129 0.000 3.035 227 K HA -0.223 4.096 4.320 -0.001 0.000 0.262 227 K C -0.219 176.448 176.600 0.111 0.000 1.024 227 K CA 0.762 57.106 56.287 0.094 0.000 0.748 227 K CB -2.142 30.400 32.500 0.069 0.000 1.247 227 K HN 0.433 nan 8.250 nan 0.000 0.482 228 M N -0.905 118.784 119.600 0.148 0.000 2.644 228 M HA 0.197 4.676 4.480 -0.001 0.000 0.316 228 M C 1.939 178.304 176.300 0.109 0.000 1.200 228 M CA 0.185 55.565 55.300 0.134 0.000 0.944 228 M CB 1.393 34.098 32.600 0.175 0.000 1.691 228 M HN 0.147 nan 8.290 nan 0.000 0.471 229 Q N 0.967 120.820 119.800 0.088 0.000 2.107 229 Q HA 0.484 4.823 4.340 -0.001 0.000 0.195 229 Q C 0.997 177.045 176.000 0.081 0.000 0.964 229 Q CA 1.565 57.412 55.803 0.073 0.000 0.833 229 Q CB -0.139 28.633 28.738 0.056 0.000 0.910 229 Q HN 0.967 nan 8.270 nan 0.000 0.465 230 S N -1.652 114.097 115.700 0.082 0.000 2.757 230 S HA 0.615 5.084 4.470 -0.001 0.000 0.285 230 S C -1.181 173.467 174.600 0.079 0.000 1.196 230 S CA -0.449 57.800 58.200 0.082 0.000 0.856 230 S CB 0.254 63.491 63.200 0.061 0.000 1.212 230 S HN 0.455 nan 8.310 nan 0.000 0.516 231 L N 3.552 124.815 121.223 0.068 0.000 2.401 231 L HA 0.285 4.624 4.340 -0.001 0.000 0.283 231 L C 0.394 177.285 176.870 0.036 0.000 1.151 231 L CA -0.211 54.659 54.840 0.051 0.000 0.942 231 L CB -0.750 41.332 42.059 0.038 0.000 1.283 231 L HN 0.758 nan 8.230 nan 0.000 0.442 232 D N 1.399 121.823 120.400 0.039 0.000 2.346 232 D HA 0.265 4.904 4.640 -0.001 0.000 0.249 232 D C 1.426 177.737 176.300 0.018 0.000 1.308 232 D CA 0.311 54.330 54.000 0.031 0.000 0.987 232 D CB 0.694 41.516 40.800 0.036 0.000 1.114 232 D HN 0.228 nan 8.370 nan 0.000 0.529 233 K N -0.292 120.117 120.400 0.014 0.000 2.097 233 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 233 K C 1.683 178.280 176.600 -0.004 0.000 1.049 233 K CA 2.075 58.366 56.287 0.007 0.000 0.933 233 K CB -1.190 31.314 32.500 0.006 0.000 0.717 233 K HN 0.560 nan 8.250 nan 0.000 0.442 234 D N 0.173 120.572 120.400 -0.003 0.000 2.077 234 D HA -0.089 4.550 4.640 -0.001 0.000 0.196 234 D C 1.837 178.102 176.300 -0.057 0.000 0.986 234 D CA 1.326 55.313 54.000 -0.022 0.000 0.829 234 D CB -0.374 40.434 40.800 0.014 0.000 0.983 234 D HN 0.335 nan 8.370 nan 0.000 0.453 235 I N 0.526 121.083 120.570 -0.023 0.000 2.361 235 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 235 I C 1.886 177.940 176.117 -0.105 0.000 1.133 235 I CA 0.996 62.261 61.300 -0.059 0.000 1.413 235 I CB -0.069 37.939 38.000 0.014 0.000 1.073 235 I HN -0.166 nan 8.210 nan 0.000 0.424 236 V N 1.017 120.891 119.914 -0.067 0.000 2.453 236 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 236 V C 2.722 178.785 176.094 -0.052 0.000 1.048 236 V CA 1.481 63.738 62.300 -0.071 0.000 1.049 236 V CB -1.394 30.414 31.823 -0.025 0.000 0.672 236 V HN 0.551 nan 8.190 nan 0.000 0.457 237 A N -0.214 122.587 122.820 -0.031 0.000 1.930 237 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 237 A C 2.192 179.777 177.584 0.001 0.000 1.175 237 A CA 1.448 53.491 52.037 0.010 0.000 0.627 237 A CB -0.424 18.574 19.000 -0.002 0.000 0.815 237 A HN 0.379 nan 8.150 nan 0.000 0.443 238 L N -0.245 120.926 121.223 -0.086 0.000 2.005 238 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 238 L C 2.491 179.354 176.870 -0.011 0.000 1.072 238 L CA 2.178 56.960 54.840 -0.097 0.000 0.744 238 L CB -1.220 40.658 42.059 -0.302 0.000 0.895 238 L HN 0.454 nan 8.230 nan 0.000 0.433 239 M N -1.196 118.303 119.600 -0.167 0.000 2.106 239 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 239 M C 2.139 178.409 176.300 -0.049 0.000 1.068 239 M CA 1.686 56.736 55.300 -0.418 0.000 1.100 239 M CB -0.667 31.380 32.600 -0.922 0.000 1.351 239 M HN 0.110 nan 8.290 nan 0.000 0.404 240 V N 0.021 119.944 119.914 0.015 0.000 2.343 240 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 240 V C 2.451 178.697 176.094 0.253 0.000 1.051 240 V CA 1.870 64.245 62.300 0.125 0.000 1.036 240 V CB -0.903 30.971 31.823 0.085 0.000 0.654 240 V HN 0.480 nan 8.190 nan 0.000 0.451 241 R N -0.057 120.592 120.500 0.247 0.000 2.091 241 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 241 R C 2.551 179.095 176.300 0.406 0.000 1.136 241 R CA 1.309 57.610 56.100 0.336 0.000 0.959 241 R CB -0.178 30.299 30.300 0.296 0.000 0.856 241 R HN 0.320 nan 8.270 nan 0.000 0.437 242 R N 0.320 121.034 120.500 0.358 0.000 2.117 242 R HA -0.121 4.219 4.340 -0.001 0.000 0.243 242 R C 2.150 178.633 176.300 0.306 0.000 1.143 242 R CA 1.428 57.757 56.100 0.381 0.000 0.968 242 R CB -0.905 29.682 30.300 0.477 0.000 0.863 242 R HN 0.342 nan 8.270 nan 0.000 0.444 243 A N 0.214 123.216 122.820 0.303 0.000 1.892 243 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 243 A C 2.001 179.636 177.584 0.085 0.000 1.188 243 A CA 1.472 53.613 52.037 0.173 0.000 0.631 243 A CB -0.790 18.286 19.000 0.128 0.000 0.822 243 A HN 0.326 nan 8.150 nan 0.000 0.447 244 Y N 0.466 120.821 120.300 0.091 0.000 2.293 244 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 244 Y C 2.250 178.121 175.900 -0.049 0.000 1.137 244 Y CA 1.251 59.420 58.100 0.116 0.000 1.202 244 Y CB -0.379 38.261 38.460 0.299 0.000 0.990 244 Y HN 0.323 nan 8.280 nan 0.000 0.537 245 D N 0.017 120.495 120.400 0.130 0.000 2.092 245 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 245 D C 2.137 178.158 176.300 -0.465 0.000 0.994 245 D CA 1.463 55.310 54.000 -0.255 0.000 0.828 245 D CB -0.300 40.582 40.800 0.137 0.000 0.963 245 D HN 0.166 nan 8.370 nan 0.000 0.450 246 I N 0.998 121.452 120.570 -0.192 0.000 2.286 246 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 246 I C 2.367 178.371 176.117 -0.189 0.000 1.115 246 I CA 0.643 61.836 61.300 -0.178 0.000 1.392 246 I CB -1.540 36.421 38.000 -0.065 0.000 1.065 246 I HN -0.116 nan 8.210 nan 0.000 0.418 247 A N 0.625 123.345 122.820 -0.167 0.000 2.125 247 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 247 A C 2.339 179.834 177.584 -0.148 0.000 1.156 247 A CA 1.699 53.648 52.037 -0.146 0.000 0.671 247 A CB -0.921 17.970 19.000 -0.181 0.000 0.794 247 A HN 0.479 nan 8.150 nan 0.000 0.459 248 G N -1.294 107.317 108.800 -0.315 0.000 2.781 248 G HA2 0.144 4.103 3.960 -0.001 0.000 0.208 248 G HA3 0.144 4.103 3.960 -0.001 0.000 0.208 248 G C 1.648 176.424 174.900 -0.206 0.000 1.099 248 G CA 1.104 46.044 45.100 -0.268 0.000 0.776 248 G HN 0.677 nan 8.290 nan 0.000 0.532 249 S N 0.861 116.300 115.700 -0.435 0.000 2.388 249 S HA 0.010 4.479 4.470 -0.001 0.000 0.223 249 S C 1.592 176.056 174.600 -0.226 0.000 1.034 249 S CA 1.078 59.028 58.200 -0.417 0.000 0.963 249 S CB -0.788 62.050 63.200 -0.604 0.000 0.827 249 S HN 0.460 nan 8.310 nan 0.000 0.481 250 T N 0.417 114.868 114.554 -0.172 0.000 2.766 250 T HA 0.555 4.904 4.350 -0.001 0.000 0.295 250 T C -0.284 174.382 174.700 -0.056 0.000 1.024 250 T CA -0.159 61.880 62.100 -0.100 0.000 1.018 250 T CB 0.591 69.416 68.868 -0.073 0.000 1.002 250 T HN 0.629 nan 8.240 nan 0.000 0.532 251 K N -0.833 119.548 120.400 -0.031 0.000 2.274 251 K HA 0.619 4.938 4.320 -0.001 0.000 0.262 251 K C 0.466 177.074 176.600 0.012 0.000 0.961 251 K CA -0.101 56.186 56.287 -0.000 0.000 0.833 251 K CB -0.320 32.185 32.500 0.008 0.000 1.102 251 K HN 1.758 nan 8.250 nan 0.000 0.436 252 D N -0.301 120.113 120.400 0.022 0.000 2.697 252 D HA -0.001 4.638 4.640 -0.001 0.000 0.235 252 D C -0.098 176.221 176.300 0.032 0.000 1.167 252 D CA 1.261 55.278 54.000 0.028 0.000 0.656 252 D CB -2.039 38.781 40.800 0.032 0.000 1.025 252 D HN 1.069 nan 8.370 nan 0.000 0.419 253 V N -1.321 118.610 119.914 0.027 0.000 2.569 253 V HA 0.853 4.972 4.120 -0.001 0.000 0.301 253 V C 0.647 176.767 176.094 0.045 0.000 1.044 253 V CA -0.718 61.608 62.300 0.045 0.000 0.874 253 V CB 1.312 33.153 31.823 0.030 0.000 1.002 253 V HN 1.037 nan 8.190 nan 0.000 0.424 254 K N 2.694 123.152 120.400 0.095 0.000 2.202 254 K HA 0.797 5.116 4.320 -0.001 0.000 0.264 254 K C -0.600 176.075 176.600 0.126 0.000 1.010 254 K CA -0.304 56.030 56.287 0.079 0.000 0.940 254 K CB 1.407 34.017 32.500 0.185 0.000 0.983 254 K HN 0.663 nan 8.250 nan 0.000 0.475 255 V N 2.457 122.351 119.914 -0.033 0.000 2.525 255 V HA 0.620 4.740 4.120 -0.001 0.000 0.299 255 V C -1.405 174.623 176.094 -0.110 0.000 1.034 255 V CA -0.853 61.462 62.300 0.025 0.000 0.863 255 V CB 1.003 32.773 31.823 -0.088 0.000 0.999 255 V HN 0.746 nan 8.190 nan 0.000 0.423 256 F N 4.725 124.633 119.950 -0.070 0.000 2.480 256 F HA 0.784 5.311 4.527 -0.001 0.000 0.329 256 F C -0.290 175.465 175.800 -0.075 0.000 1.091 256 F CA -1.130 56.818 58.000 -0.087 0.000 0.972 256 F CB 1.939 40.884 39.000 -0.091 0.000 1.150 256 F HN 0.337 nan 8.300 nan 0.000 0.467 257 L N 4.395 125.663 121.223 0.075 0.000 2.372 257 L HA 0.484 4.824 4.340 -0.001 0.000 0.273 257 L C -0.176 176.718 176.870 0.040 0.000 0.989 257 L CA -0.365 54.499 54.840 0.041 0.000 0.841 257 L CB 0.681 42.729 42.059 -0.019 0.000 1.225 257 L HN 0.654 nan 8.230 nan 0.000 0.414 258 N N 4.348 123.072 118.700 0.039 0.000 2.735 258 N HA -0.232 4.507 4.740 -0.001 0.000 0.248 258 N C 0.920 176.442 175.510 0.020 0.000 1.083 258 N CA 1.192 54.253 53.050 0.018 0.000 0.703 258 N CB -1.019 37.477 38.487 0.015 0.000 1.005 258 N HN 1.274 nan 8.380 nan 0.000 0.550 259 G N -0.720 108.105 108.800 0.041 0.000 2.420 259 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.221 259 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.221 259 G C 0.064 175.056 174.900 0.153 0.000 1.117 259 G CA 0.218 45.353 45.100 0.058 0.000 0.657 259 G HN 0.445 nan 8.290 nan 0.000 0.512 260 N N 1.583 120.330 118.700 0.078 0.000 2.518 260 N HA 0.358 5.097 4.740 -0.001 0.000 0.266 260 N C 0.158 175.615 175.510 -0.088 0.000 1.196 260 N CA 0.189 53.249 53.050 0.016 0.000 0.947 260 N CB 1.518 39.994 38.487 -0.018 0.000 1.098 260 N HN 0.638 nan 8.380 nan 0.000 0.450 261 K N 1.640 121.873 120.400 -0.278 0.000 2.090 261 K HA 0.397 4.716 4.320 -0.001 0.000 0.250 261 K C -0.687 175.671 176.600 -0.403 0.000 1.004 261 K CA -0.513 55.380 56.287 -0.657 0.000 0.919 261 K CB 0.682 32.663 32.500 -0.866 0.000 1.045 261 K HN 0.391 nan 8.250 nan 0.000 0.471 262 L N 3.608 124.561 121.223 -0.450 0.000 2.307 262 L HA 0.386 4.725 4.340 -0.001 0.000 0.284 262 L C -1.874 174.855 176.870 -0.235 0.000 1.023 262 L CA -2.054 52.558 54.840 -0.379 0.000 0.810 262 L CB 1.635 43.303 42.059 -0.653 0.000 1.231 262 L HN 0.603 nan 8.230 nan 0.000 0.423 263 P HA 0.146 nan 4.420 nan 0.000 0.225 263 P C -0.741 176.570 177.300 0.018 0.000 1.813 263 P CA -0.038 63.041 63.100 -0.035 0.000 1.013 263 P CB 0.298 32.002 31.700 0.008 0.000 1.961 264 V N 0.918 120.826 119.914 -0.010 0.000 2.568 264 V HA 0.345 4.464 4.120 -0.001 0.000 0.276 264 V C 0.364 176.471 176.094 0.022 0.000 1.002 264 V CA -0.695 61.638 62.300 0.056 0.000 0.879 264 V CB 1.437 33.350 31.823 0.151 0.000 1.040 264 V HN 0.294 nan 8.190 nan 0.000 0.457 265 K N 2.523 122.936 120.400 0.022 0.000 2.266 265 K HA 0.798 5.117 4.320 -0.001 0.000 0.274 265 K C 0.647 177.275 176.600 0.047 0.000 1.090 265 K CA 0.312 56.609 56.287 0.017 0.000 0.925 265 K CB 0.936 33.438 32.500 0.003 0.000 1.225 265 K HN 2.051 nan 8.250 nan 0.000 0.458 266 G N 0.731 109.571 108.800 0.066 0.000 2.756 266 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.678 266 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.678 266 G C 0.329 175.357 174.900 0.213 0.000 1.349 266 G CA 0.060 45.232 45.100 0.119 0.000 0.847 266 G HN 1.056 nan 8.290 nan 0.000 0.548 267 F N 2.047 122.054 119.950 0.095 0.000 2.113 267 F HA 0.147 4.674 4.527 -0.001 0.000 0.297 267 F C 3.299 179.218 175.800 0.198 0.000 1.103 267 F CA 3.363 61.467 58.000 0.174 0.000 1.248 267 F CB -0.697 38.416 39.000 0.188 0.000 0.999 267 F HN 0.929 nan 8.300 nan 0.000 0.475 268 R N 0.485 121.075 120.500 0.151 0.000 2.103 268 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 268 R C 2.396 178.627 176.300 -0.115 0.000 1.142 268 R CA 2.180 58.253 56.100 -0.046 0.000 0.960 268 R CB -2.279 27.934 30.300 -0.144 0.000 0.858 268 R HN 0.591 nan 8.270 nan 0.000 0.439 269 S N -1.015 114.669 115.700 -0.026 0.000 2.368 269 S HA -0.184 4.286 4.470 -0.001 0.000 0.224 269 S C 2.128 176.734 174.600 0.010 0.000 1.029 269 S CA 1.268 59.459 58.200 -0.015 0.000 0.988 269 S CB -0.743 62.475 63.200 0.029 0.000 0.838 269 S HN 0.708 nan 8.310 nan 0.000 0.462 270 Y N 2.889 123.149 120.300 -0.067 0.000 2.165 270 Y HA -0.092 4.457 4.550 -0.001 0.000 0.286 270 Y C 2.246 178.109 175.900 -0.062 0.000 1.155 270 Y CA 1.268 59.363 58.100 -0.009 0.000 1.164 270 Y CB -0.674 37.818 38.460 0.053 0.000 0.978 270 Y HN 0.129 nan 8.280 nan 0.000 0.513 271 V N 0.638 120.327 119.914 -0.375 0.000 2.407 271 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 271 V C 1.969 177.776 176.094 -0.478 0.000 1.055 271 V CA 2.123 64.031 62.300 -0.653 0.000 1.049 271 V CB -0.735 30.467 31.823 -1.034 0.000 0.662 271 V HN 0.360 nan 8.190 nan 0.000 0.455 272 D N -0.090 120.107 120.400 -0.339 0.000 2.190 272 D HA -0.207 4.432 4.640 -0.001 0.000 0.200 272 D C 2.074 178.243 176.300 -0.217 0.000 0.992 272 D CA 1.342 55.188 54.000 -0.255 0.000 0.854 272 D CB -0.345 40.354 40.800 -0.169 0.000 0.936 272 D HN 0.382 nan 8.370 nan 0.000 0.462 273 M N -0.822 118.637 119.600 -0.236 0.000 2.435 273 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 273 M C 1.141 177.206 176.300 -0.390 0.000 1.065 273 M CA 1.075 56.198 55.300 -0.294 0.000 1.076 273 M CB -0.160 32.221 32.600 -0.364 0.000 1.403 273 M HN 0.100 nan 8.290 nan 0.000 0.454 274 Y N -0.619 119.480 120.300 -0.335 0.000 2.482 274 Y HA 0.113 4.662 4.550 -0.001 0.000 0.270 274 Y C 0.233 176.028 175.900 -0.174 0.000 1.152 274 Y CA 0.152 58.084 58.100 -0.280 0.000 1.292 274 Y CB 0.630 38.890 38.460 -0.334 0.000 1.070 274 Y HN 0.004 nan 8.280 nan 0.000 0.528 275 L N 0.548 121.710 121.223 -0.102 0.000 2.488 275 L HA 0.449 4.788 4.340 -0.001 0.000 0.250 275 L C 0.068 176.894 176.870 -0.072 0.000 1.280 275 L CA -0.510 54.278 54.840 -0.088 0.000 0.929 275 L CB -0.430 41.514 42.059 -0.191 0.000 1.200 275 L HN -0.080 nan 8.230 nan 0.000 0.495 288 V N 3.532 123.389 119.914 -0.094 0.000 2.656 288 V HA 0.678 4.797 4.120 -0.001 0.000 0.307 288 V C -0.119 175.938 176.094 -0.063 0.000 1.051 288 V CA -0.923 61.311 62.300 -0.110 0.000 0.893 288 V CB 1.623 33.335 31.823 -0.185 0.000 0.999 288 V HN 0.815 nan 8.190 nan 0.000 0.426 289 I N 4.404 124.947 120.570 -0.045 0.000 2.577 289 I HA 0.575 4.745 4.170 -0.001 0.000 0.305 289 I C -0.351 175.872 176.117 0.176 0.000 0.986 289 I CA -0.473 60.801 61.300 -0.042 0.000 1.189 289 I CB 1.608 39.430 38.000 -0.298 0.000 1.355 289 I HN 0.679 nan 8.210 nan 0.000 0.476 290 H N 4.863 124.038 119.070 0.174 0.000 3.008 290 H HA 0.575 5.130 4.556 -0.001 0.000 0.354 290 H C -1.861 173.708 175.328 0.402 0.000 1.252 290 H CA -0.500 55.729 56.048 0.302 0.000 1.117 290 H CB 2.757 32.605 29.762 0.142 0.000 1.857 290 H HN 0.730 nan 8.280 nan 0.000 0.547 291 E N 1.741 121.669 120.200 -0.453 0.000 2.401 291 E HA 0.069 4.418 4.350 -0.001 0.000 0.283 291 E C -1.863 174.548 176.600 -0.315 0.000 1.053 291 E CA -0.406 55.911 56.400 -0.139 0.000 0.842 291 E CB 1.891 31.560 29.700 -0.052 0.000 1.222 291 E HN 0.505 nan 8.360 nan 0.000 0.429 292 Q N 3.585 123.392 119.800 0.010 0.000 2.788 292 Q HA 0.278 4.618 4.340 -0.001 0.000 0.261 292 Q C -0.080 175.968 176.000 0.079 0.000 1.029 292 Q CA -0.143 55.708 55.803 0.080 0.000 0.848 292 Q CB 0.955 29.813 28.738 0.200 0.000 1.185 292 Q HN 0.469 nan 8.270 nan 0.000 0.482 293 V N 2.162 122.099 119.914 0.039 0.000 2.527 293 V HA -0.244 3.876 4.120 -0.001 0.000 0.255 293 V C 0.530 176.690 176.094 0.110 0.000 1.081 293 V CA 2.076 64.398 62.300 0.037 0.000 1.092 293 V CB -1.546 30.266 31.823 -0.018 0.000 0.673 293 V HN 0.936 nan 8.190 nan 0.000 0.470 294 N N -3.078 115.725 118.700 0.173 0.000 3.514 294 N HA 0.001 4.741 4.740 -0.001 0.000 0.268 294 N C 0.400 176.055 175.510 0.241 0.000 1.391 294 N CA -0.068 53.123 53.050 0.235 0.000 0.821 294 N CB -0.092 38.574 38.487 0.297 0.000 1.563 294 N HN 0.094 nan 8.380 nan 0.000 0.426 295 H N -2.039 117.088 119.070 0.095 0.000 2.568 295 H HA 0.236 4.792 4.556 -0.001 0.000 0.281 295 H C 1.012 176.355 175.328 0.025 0.000 1.028 295 H CA 1.638 57.720 56.048 0.057 0.000 1.199 295 H CB -0.485 29.303 29.762 0.043 0.000 1.352 295 H HN 0.808 nan 8.280 nan 0.000 0.605 296 R N -0.257 120.070 120.500 -0.287 0.000 2.513 296 R HA 0.246 4.585 4.340 -0.001 0.000 0.245 296 R C -0.497 175.543 176.300 -0.433 0.000 0.908 296 R CA 0.307 56.162 56.100 -0.409 0.000 1.023 296 R CB -0.160 29.865 30.300 -0.457 0.000 1.338 296 R HN 0.291 nan 8.270 nan 0.000 0.575 297 W N 0.239 121.469 121.300 -0.116 0.000 2.715 297 W HA 0.650 5.309 4.660 -0.001 0.000 0.331 297 W C -0.300 176.166 176.519 -0.088 0.000 1.031 297 W CA -0.695 56.596 57.345 -0.091 0.000 1.237 297 W CB 1.789 31.219 29.460 -0.050 0.000 1.378 297 W HN 0.195 nan 8.180 nan 0.000 0.454 298 E N 2.088 122.327 120.200 0.065 0.000 2.248 298 E HA 0.719 5.068 4.350 -0.001 0.000 0.267 298 E C -1.553 175.092 176.600 0.074 0.000 0.877 298 E CA -0.724 55.692 56.400 0.027 0.000 0.759 298 E CB 2.231 31.949 29.700 0.029 0.000 1.182 298 E HN 0.249 nan 8.360 nan 0.000 0.418 299 V N 2.963 122.887 119.914 0.017 0.000 2.760 299 V HA 0.436 4.555 4.120 -0.001 0.000 0.309 299 V C -0.699 175.501 176.094 0.176 0.000 1.077 299 V CA -0.874 61.508 62.300 0.137 0.000 0.910 299 V CB 1.732 33.542 31.823 -0.023 0.000 1.008 299 V HN 0.822 nan 8.190 nan 0.000 0.424 300 C N 5.081 124.601 119.300 0.366 0.000 2.507 300 C HA 0.863 5.323 4.460 -0.001 0.000 0.319 300 C C -0.528 174.678 174.990 0.360 0.000 1.208 300 C CA -0.524 58.669 59.018 0.291 0.000 1.619 300 C CB 1.291 29.056 27.740 0.041 0.000 2.230 300 C HN 0.773 nan 8.230 nan 0.000 0.492 301 L N 2.618 124.006 121.223 0.275 0.000 2.422 301 L HA 0.884 5.223 4.340 -0.001 0.000 0.264 301 L C -0.140 176.791 176.870 0.101 0.000 0.984 301 L CA 0.499 55.491 54.840 0.252 0.000 0.819 301 L CB 2.183 44.423 42.059 0.301 0.000 1.330 301 L HN 0.840 nan 8.230 nan 0.000 0.410 302 T N 3.214 117.846 114.554 0.130 0.000 2.731 302 T HA 0.640 4.989 4.350 -0.001 0.000 0.300 302 T C -1.178 173.634 174.700 0.188 0.000 1.283 302 T CA -0.594 61.551 62.100 0.075 0.000 1.005 302 T CB 1.023 69.860 68.868 -0.051 0.000 1.420 302 T HN 0.745 nan 8.240 nan 0.000 0.503 303 M N 1.438 121.148 119.600 0.184 0.000 2.423 303 M HA 0.780 5.259 4.480 -0.001 0.000 0.335 303 M C -0.219 176.261 176.300 0.299 0.000 1.177 303 M CA -0.614 54.824 55.300 0.230 0.000 1.038 303 M CB 1.708 34.413 32.600 0.175 0.000 1.641 303 M HN 0.383 nan 8.290 nan 0.000 0.455 304 S N 0.704 116.539 115.700 0.225 0.000 2.501 304 S HA 0.636 5.105 4.470 -0.001 0.000 0.301 304 S C 0.248 174.821 174.600 -0.046 0.000 1.096 304 S CA 0.267 58.533 58.200 0.111 0.000 1.063 304 S CB 1.603 64.772 63.200 -0.051 0.000 1.042 304 S HN 0.879 nan 8.310 nan 0.000 0.494 305 E N 1.655 121.812 120.200 -0.072 0.000 2.558 305 E HA 0.354 4.703 4.350 -0.001 0.000 0.205 305 E C 0.681 177.180 176.600 -0.169 0.000 1.006 305 E CA 0.282 56.605 56.400 -0.129 0.000 0.961 305 E CB -0.164 29.499 29.700 -0.061 0.000 1.044 305 E HN 0.837 nan 8.360 nan 0.000 0.465 306 K N -0.046 120.230 120.400 -0.206 0.000 2.676 306 K HA 0.646 4.965 4.320 -0.001 0.000 0.205 306 K C 0.984 177.449 176.600 -0.226 0.000 1.084 306 K CA 0.475 56.627 56.287 -0.226 0.000 1.057 306 K CB -0.401 31.929 32.500 -0.284 0.000 0.791 306 K HN 1.658 nan 8.250 nan 0.000 0.484 307 G N 0.106 108.785 108.800 -0.202 0.000 2.757 307 G HA2 0.010 3.969 3.960 -0.001 0.000 0.638 307 G HA3 0.010 3.969 3.960 -0.001 0.000 0.638 307 G C -0.421 174.423 174.900 -0.093 0.000 1.344 307 G CA -0.396 44.623 45.100 -0.134 0.000 0.855 307 G HN 1.228 nan 8.290 nan 0.000 0.537 308 F N 1.616 121.486 119.950 -0.133 0.000 2.602 308 F HA 0.478 5.004 4.527 -0.001 0.000 0.385 308 F C 0.789 176.487 175.800 -0.169 0.000 1.063 308 F CA 0.555 58.493 58.000 -0.103 0.000 1.233 308 F CB 0.411 39.376 39.000 -0.059 0.000 1.067 308 F HN 0.567 nan 8.300 nan 0.000 0.564 309 Q N 4.181 123.400 119.800 -0.969 0.000 2.377 309 Q HA 0.462 4.802 4.340 -0.001 0.000 0.271 309 Q C -1.399 173.941 176.000 -1.099 0.000 1.077 309 Q CA -1.170 54.019 55.803 -1.025 0.000 0.820 309 Q CB 2.545 30.554 28.738 -1.214 0.000 1.347 309 Q HN 0.703 nan 8.270 nan 0.000 0.444 310 Q N 0.994 120.322 119.800 -0.786 0.000 2.320 310 Q HA 0.629 4.969 4.340 -0.001 0.000 0.272 310 Q C -1.808 173.966 176.000 -0.377 0.000 1.023 310 Q CA -0.393 55.098 55.803 -0.521 0.000 0.855 310 Q CB 1.383 29.876 28.738 -0.409 0.000 1.367 310 Q HN 0.600 nan 8.270 nan 0.000 0.406 311 I N 2.627 122.946 120.570 -0.419 0.000 2.468 311 I HA 0.663 4.832 4.170 -0.001 0.000 0.284 311 I C -0.818 175.166 176.117 -0.222 0.000 1.038 311 I CA -0.424 60.649 61.300 -0.378 0.000 1.083 311 I CB 1.882 39.517 38.000 -0.609 0.000 1.223 311 I HN 0.924 nan 8.210 nan 0.000 0.443 312 S N 4.754 120.261 115.700 -0.321 0.000 2.732 312 S HA 0.844 5.313 4.470 -0.001 0.000 0.293 312 S C -1.011 173.154 174.600 -0.724 0.000 1.159 312 S CA -0.731 57.319 58.200 -0.251 0.000 0.847 312 S CB 2.300 65.556 63.200 0.093 0.000 1.169 312 S HN 0.285 nan 8.310 nan 0.000 0.501 313 F N -1.083 118.948 119.950 0.134 0.000 2.645 313 F HA 0.727 5.254 4.527 -0.001 0.000 0.310 313 F C -0.985 174.735 175.800 -0.134 0.000 1.102 313 F CA -0.967 57.049 58.000 0.027 0.000 0.952 313 F CB 2.288 41.282 39.000 -0.009 0.000 1.326 313 F HN 0.478 nan 8.300 nan 0.000 0.456 314 V N 2.029 121.963 119.914 0.033 0.000 2.532 314 V HA 0.312 4.431 4.120 -0.001 0.000 0.294 314 V C -0.919 175.147 176.094 -0.046 0.000 1.036 314 V CA -1.322 60.885 62.300 -0.156 0.000 0.876 314 V CB 1.449 33.120 31.823 -0.255 0.000 1.012 314 V HN 0.824 nan 8.190 nan 0.000 0.432 315 N N 3.100 121.734 118.700 -0.111 0.000 2.725 315 N HA -0.204 4.536 4.740 -0.001 0.000 0.251 315 N C 0.810 176.299 175.510 -0.035 0.000 1.031 315 N CA 1.181 54.184 53.050 -0.080 0.000 0.720 315 N CB -1.272 37.186 38.487 -0.050 0.000 0.930 315 N HN 0.909 nan 8.380 nan 0.000 0.543 316 S N -2.700 112.980 115.700 -0.033 0.000 3.011 316 S HA -0.254 4.215 4.470 -0.001 0.000 0.278 316 S C 0.430 175.084 174.600 0.090 0.000 1.300 316 S CA 1.173 59.356 58.200 -0.028 0.000 1.248 316 S CB -1.145 62.009 63.200 -0.077 0.000 1.517 316 S HN 0.612 nan 8.310 nan 0.000 0.685 317 I N 1.646 122.290 120.570 0.124 0.000 2.428 317 I HA 0.420 4.589 4.170 -0.001 0.000 0.289 317 I C 0.706 176.978 176.117 0.259 0.000 1.019 317 I CA -0.262 61.117 61.300 0.133 0.000 1.351 317 I CB 1.179 39.198 38.000 0.032 0.000 1.412 317 I HN 0.285 nan 8.210 nan 0.000 0.513 318 A N 4.428 127.422 122.820 0.290 0.000 2.437 318 A HA 0.311 4.630 4.320 -0.001 0.000 0.303 318 A C 0.598 178.255 177.584 0.120 0.000 1.324 318 A CA -0.402 51.797 52.037 0.269 0.000 0.983 318 A CB -0.548 18.665 19.000 0.353 0.000 1.142 318 A HN 0.768 nan 8.150 nan 0.000 0.541 319 T N 0.910 115.502 114.554 0.063 0.000 3.766 319 T HA 0.233 4.582 4.350 -0.001 0.000 0.327 319 T C 1.081 175.828 174.700 0.078 0.000 1.595 319 T CA -0.003 62.174 62.100 0.129 0.000 1.204 319 T CB 0.132 69.147 68.868 0.245 0.000 1.245 319 T HN 0.406 nan 8.240 nan 0.000 0.875 320 S N 2.170 117.909 115.700 0.065 0.000 2.383 320 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 320 S C 1.734 176.373 174.600 0.065 0.000 1.030 320 S CA 0.972 59.205 58.200 0.055 0.000 1.002 320 S CB -0.116 63.127 63.200 0.071 0.000 0.829 320 S HN 0.674 nan 8.310 nan 0.000 0.467 321 K N 1.007 121.461 120.400 0.089 0.000 2.476 321 K HA 0.290 4.609 4.320 -0.001 0.000 0.196 321 K C 1.158 177.820 176.600 0.104 0.000 1.025 321 K CA 0.281 56.621 56.287 0.090 0.000 1.138 321 K CB 0.165 32.721 32.500 0.094 0.000 0.860 321 K HN 0.390 nan 8.250 nan 0.000 0.515 322 G N 0.540 109.407 108.800 0.111 0.000 2.499 322 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.232 322 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.232 322 G C 0.070 175.084 174.900 0.190 0.000 1.251 322 G CA -0.723 44.439 45.100 0.103 0.000 0.917 322 G HN 0.610 nan 8.290 nan 0.000 0.580 323 G N -2.718 106.146 108.800 0.107 0.000 2.369 323 G HA2 0.518 4.477 3.960 -0.001 0.000 0.293 323 G HA3 0.518 4.477 3.960 -0.001 0.000 0.293 323 G C 0.413 175.408 174.900 0.158 0.000 1.301 323 G CA 0.526 45.751 45.100 0.208 0.000 0.913 323 G HN 1.013 nan 8.290 nan 0.000 0.540 324 R N -0.078 120.602 120.500 0.300 0.000 2.152 324 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 324 R C 2.240 178.860 176.300 0.534 0.000 1.117 324 R CA 2.015 58.316 56.100 0.336 0.000 0.981 324 R CB -0.619 29.873 30.300 0.319 0.000 0.870 324 R HN 0.817 nan 8.270 nan 0.000 0.451 325 H N -0.950 118.373 119.070 0.421 0.000 2.395 325 H HA 0.016 4.572 4.556 -0.002 0.000 0.299 325 H C 1.802 177.395 175.328 0.441 0.000 1.070 325 H CA 0.834 57.136 56.048 0.423 0.000 1.356 325 H CB -0.724 29.040 29.762 0.003 0.000 1.401 325 H HN -0.020 nan 8.280 nan 0.000 0.524 326 V N 1.679 121.338 119.914 -0.425 0.000 3.541 326 V HA -0.064 4.055 4.120 -0.001 0.000 0.267 326 V C 0.941 177.066 176.094 0.051 0.000 1.213 326 V CA 1.079 63.270 62.300 -0.182 0.000 1.149 326 V CB -0.084 31.553 31.823 -0.310 0.000 0.822 326 V HN 0.257 nan 8.190 nan 0.000 0.462 327 D N -0.959 119.503 120.400 0.104 0.000 2.269 327 D HA -0.078 4.561 4.640 -0.001 0.000 0.220 327 D C 1.740 178.128 176.300 0.146 0.000 0.962 327 D CA 0.926 54.982 54.000 0.093 0.000 0.884 327 D CB -0.218 40.638 40.800 0.093 0.000 1.023 327 D HN 0.514 nan 8.370 nan 0.000 0.484 328 Y N 2.431 122.803 120.300 0.121 0.000 2.114 328 Y HA -0.264 4.285 4.550 -0.002 0.000 0.282 328 Y C 2.084 178.010 175.900 0.044 0.000 1.165 328 Y CA 1.333 59.498 58.100 0.108 0.000 1.148 328 Y CB -0.521 38.112 38.460 0.288 0.000 0.972 328 Y HN -0.220 nan 8.280 nan 0.000 0.504 329 V N 0.178 120.075 119.914 -0.029 0.000 2.302 329 V HA -0.195 3.924 4.120 -0.001 0.000 0.243 329 V C 2.713 178.767 176.094 -0.067 0.000 1.036 329 V CA 1.602 63.803 62.300 -0.166 0.000 1.020 329 V CB -1.548 30.303 31.823 0.047 0.000 0.657 329 V HN 0.536 nan 8.190 nan 0.000 0.453 330 A N 0.314 123.158 122.820 0.040 0.000 1.873 330 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 330 A C 1.969 179.539 177.584 -0.023 0.000 1.193 330 A CA 2.380 54.450 52.037 0.056 0.000 0.629 330 A CB -0.858 18.182 19.000 0.067 0.000 0.826 330 A HN 0.556 nan 8.150 nan 0.000 0.447 331 D N -0.931 119.434 120.400 -0.058 0.000 2.104 331 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 331 D C 2.049 178.309 176.300 -0.066 0.000 0.994 331 D CA 1.626 55.585 54.000 -0.068 0.000 0.830 331 D CB -0.602 40.168 40.800 -0.049 0.000 0.959 331 D HN 0.734 nan 8.370 nan 0.000 0.452 332 Q N 0.352 120.087 119.800 -0.109 0.000 2.062 332 Q HA -0.210 4.130 4.340 -0.001 0.000 0.209 332 Q C 2.320 178.285 176.000 -0.058 0.000 0.996 332 Q CA 1.530 57.257 55.803 -0.128 0.000 0.859 332 Q CB -0.270 28.313 28.738 -0.258 0.000 0.920 332 Q HN 0.326 nan 8.270 nan 0.000 0.415 333 I N -0.022 120.537 120.570 -0.019 0.000 2.179 333 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 333 I C 2.348 178.486 176.117 0.035 0.000 1.088 333 I CA 0.949 62.282 61.300 0.055 0.000 1.357 333 I CB -0.300 37.780 38.000 0.134 0.000 1.051 333 I HN 0.140 nan 8.210 nan 0.000 0.409 334 V N 0.987 120.908 119.914 0.012 0.000 2.287 334 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 334 V C 2.949 179.037 176.094 -0.011 0.000 1.053 334 V CA 2.725 65.023 62.300 -0.004 0.000 1.027 334 V CB -1.755 30.047 31.823 -0.036 0.000 0.646 334 V HN 0.625 nan 8.190 nan 0.000 0.447 335 T N 0.036 114.578 114.554 -0.020 0.000 2.635 335 T HA -0.318 4.031 4.350 -0.001 0.000 0.267 335 T C 2.086 176.781 174.700 -0.009 0.000 1.040 335 T CA 3.541 65.630 62.100 -0.019 0.000 1.156 335 T CB -0.543 68.309 68.868 -0.026 0.000 0.863 335 T HN 0.518 nan 8.240 nan 0.000 0.430 336 K N 0.254 120.651 120.400 -0.004 0.000 2.062 336 K HA 0.361 4.680 4.320 -0.001 0.000 0.205 336 K C 2.275 178.880 176.600 0.009 0.000 1.051 336 K CA 1.467 57.757 56.287 0.005 0.000 0.941 336 K CB -1.048 31.461 32.500 0.015 0.000 0.719 336 K HN 0.417 nan 8.250 nan 0.000 0.440 337 L N 0.135 121.366 121.223 0.013 0.000 2.376 337 L HA 0.129 4.468 4.340 -0.001 0.000 0.219 337 L C 2.510 179.378 176.870 -0.003 0.000 1.133 337 L CA 1.453 56.298 54.840 0.008 0.000 0.816 337 L CB -0.165 41.904 42.059 0.018 0.000 0.933 337 L HN 0.326 nan 8.230 nan 0.000 0.449 338 V N -1.523 118.389 119.914 -0.004 0.000 2.283 338 V HA -0.224 3.895 4.120 -0.001 0.000 0.239 338 V C 2.071 178.163 176.094 -0.004 0.000 1.035 338 V CA 2.165 64.461 62.300 -0.006 0.000 1.018 338 V CB -0.789 31.030 31.823 -0.008 0.000 0.658 338 V HN 0.309 nan 8.190 nan 0.000 0.459 339 D N 0.586 120.984 120.400 -0.003 0.000 2.170 339 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 339 D C 2.145 178.445 176.300 -0.001 0.000 1.004 339 D CA 2.033 56.033 54.000 -0.001 0.000 0.860 339 D CB -0.534 40.265 40.800 -0.001 0.000 0.931 339 D HN 0.404 nan 8.370 nan 0.000 0.448 340 V N 1.485 121.399 119.914 -0.001 0.000 2.380 340 V HA -0.236 3.883 4.120 -0.001 0.000 0.251 340 V C 2.216 178.309 176.094 -0.002 0.000 1.063 340 V CA 1.896 64.195 62.300 -0.001 0.000 1.055 340 V CB -0.939 30.882 31.823 -0.003 0.000 0.657 340 V HN 0.311 nan 8.190 nan 0.000 0.455 341 V N 0.037 119.949 119.914 -0.003 0.000 3.299 341 V HA 0.204 4.323 4.120 -0.001 0.000 0.369 341 V C 0.821 176.917 176.094 0.004 0.000 1.245 341 V CA 0.064 62.365 62.300 0.000 0.000 1.459 341 V CB -1.617 30.206 31.823 -0.001 0.000 1.203 341 V HN 0.558 nan 8.190 nan 0.000 0.451 353 A N 0.823 123.640 122.820 -0.005 0.000 1.819 353 A HA 0.127 4.446 4.320 -0.001 0.000 0.215 353 A C 2.481 180.047 177.584 -0.030 0.000 1.226 353 A CA 3.441 55.465 52.037 -0.021 0.000 0.608 353 A CB -1.524 17.460 19.000 -0.028 0.000 0.877 353 A HN 1.926 nan 8.150 nan 0.000 0.452 354 H N -2.205 116.845 119.070 -0.033 0.000 2.518 354 H HA 0.022 4.577 4.556 -0.001 0.000 0.294 354 H C 2.337 177.659 175.328 -0.010 0.000 1.083 354 H CA 3.012 59.035 56.048 -0.041 0.000 1.264 354 H CB -1.217 28.527 29.762 -0.031 0.000 1.370 354 H HN 0.865 nan 8.280 nan 0.000 0.560 355 Q N 0.244 120.051 119.800 0.011 0.000 2.083 355 Q HA 0.032 4.371 4.340 -0.001 0.000 0.198 355 Q C 2.843 178.890 176.000 0.079 0.000 0.969 355 Q CA 1.735 57.564 55.803 0.042 0.000 0.838 355 Q CB -0.700 28.065 28.738 0.045 0.000 0.900 355 Q HN 0.726 nan 8.270 nan 0.000 0.436 356 V N 0.808 120.746 119.914 0.039 0.000 2.407 356 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 356 V C 2.489 178.640 176.094 0.097 0.000 1.041 356 V CA 1.876 64.198 62.300 0.036 0.000 1.040 356 V CB -0.464 31.357 31.823 -0.002 0.000 0.671 356 V HN 0.661 nan 8.190 nan 0.000 0.455 357 K N 1.119 121.538 120.400 0.032 0.000 2.211 357 K HA -0.195 4.124 4.320 -0.001 0.000 0.204 357 K C 1.849 178.533 176.600 0.140 0.000 1.047 357 K CA 1.571 57.854 56.287 -0.007 0.000 0.935 357 K CB -0.437 31.921 32.500 -0.237 0.000 0.728 357 K HN 0.653 nan 8.250 nan 0.000 0.452 358 N N -0.065 118.710 118.700 0.125 0.000 2.571 358 N HA -0.126 4.613 4.740 -0.001 0.000 0.189 358 N C 0.991 176.522 175.510 0.035 0.000 1.154 358 N CA 1.083 54.191 53.050 0.097 0.000 0.907 358 N CB -0.532 37.964 38.487 0.015 0.000 0.977 358 N HN 0.367 nan 8.380 nan 0.000 0.449 359 H N -1.561 117.549 119.070 0.068 0.000 2.874 359 H HA 0.418 4.973 4.556 -0.001 0.000 0.264 359 H C 0.277 175.682 175.328 0.130 0.000 1.007 359 H CA -0.102 55.981 56.048 0.057 0.000 1.207 359 H CB 0.453 30.230 29.762 0.026 0.000 1.487 359 H HN 0.405 nan 8.280 nan 0.000 0.505 360 M N -0.105 119.688 119.600 0.322 0.000 2.274 360 M HA 0.115 4.594 4.480 -0.001 0.000 0.344 360 M C -0.747 175.730 176.300 0.296 0.000 1.161 360 M CA -0.171 55.335 55.300 0.344 0.000 1.126 360 M CB 1.445 34.287 32.600 0.405 0.000 1.522 360 M HN 0.217 nan 8.290 nan 0.000 0.461 361 W N 5.376 126.700 121.300 0.039 0.000 2.237 361 W HA 0.487 5.146 4.660 -0.002 0.000 0.289 361 W C -1.942 174.542 176.519 -0.059 0.000 0.988 361 W CA -1.482 55.787 57.345 -0.127 0.000 1.671 361 W CB 0.266 29.700 29.460 -0.045 0.000 1.746 361 W HN 0.580 nan 8.180 nan 0.000 0.380 362 I N 3.621 124.317 120.570 0.209 0.000 2.581 362 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 362 I C -1.092 175.042 176.117 0.028 0.000 1.047 362 I CA -0.022 61.414 61.300 0.227 0.000 1.374 362 I CB 0.684 38.853 38.000 0.282 0.000 1.423 362 I HN 0.020 nan 8.210 nan 0.000 0.549 363 F N 6.361 126.413 119.950 0.170 0.000 2.460 363 F HA 0.493 5.019 4.527 -0.001 0.000 0.341 363 F C -0.490 175.574 175.800 0.440 0.000 1.130 363 F CA -0.603 57.551 58.000 0.256 0.000 0.962 363 F CB 1.673 40.741 39.000 0.114 0.000 1.171 363 F HN -0.008 nan 8.300 nan 0.000 0.436 364 V N 2.871 123.081 119.914 0.493 0.000 2.588 364 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 364 V C -0.959 175.196 176.094 0.101 0.000 1.042 364 V CA -0.882 61.601 62.300 0.305 0.000 0.877 364 V CB 2.123 34.101 31.823 0.257 0.000 0.996 364 V HN 0.658 nan 8.190 nan 0.000 0.425 365 N N 2.794 121.338 118.700 -0.260 0.000 2.448 365 N HA 0.784 5.523 4.740 -0.001 0.000 0.279 365 N C -0.740 174.529 175.510 -0.402 0.000 1.025 365 N CA 0.004 52.794 53.050 -0.433 0.000 0.898 365 N CB 1.892 39.707 38.487 -1.120 0.000 1.303 365 N HN 1.003 nan 8.380 nan 0.000 0.495 366 A N 2.720 125.273 122.820 -0.445 0.000 2.485 366 A HA 0.771 5.091 4.320 -0.001 0.000 0.292 366 A C -1.516 175.681 177.584 -0.644 0.000 1.147 366 A CA -0.607 50.938 52.037 -0.820 0.000 0.750 366 A CB 1.164 19.326 19.000 -1.397 0.000 1.331 366 A HN 0.570 nan 8.150 nan 0.000 0.419 367 L N 1.365 122.142 121.223 -0.743 0.000 2.342 367 L HA 0.488 4.827 4.340 -0.001 0.000 0.276 367 L C -1.473 175.120 176.870 -0.461 0.000 0.997 367 L CA -0.343 54.215 54.840 -0.471 0.000 0.838 367 L CB 1.314 43.148 42.059 -0.374 0.000 1.224 367 L HN 0.547 nan 8.230 nan 0.000 0.416 368 I N 2.126 122.480 120.570 -0.360 0.000 2.603 368 I HA 0.276 4.445 4.170 -0.001 0.000 0.300 368 I C 0.091 176.131 176.117 -0.129 0.000 1.017 368 I CA -0.451 60.684 61.300 -0.274 0.000 1.098 368 I CB 1.954 39.738 38.000 -0.359 0.000 1.279 368 I HN 0.434 nan 8.210 nan 0.000 0.437 369 E N 5.437 125.608 120.200 -0.048 0.000 2.130 369 E HA 0.281 4.630 4.350 -0.001 0.000 0.284 369 E C -0.795 175.804 176.600 -0.001 0.000 1.018 369 E CA -0.325 56.069 56.400 -0.011 0.000 0.817 369 E CB 0.256 29.969 29.700 0.022 0.000 1.078 369 E HN 0.464 nan 8.360 nan 0.000 0.396 370 N N 2.446 121.142 118.700 -0.006 0.000 2.681 370 N HA -0.108 4.631 4.740 -0.001 0.000 0.259 370 N C -2.488 172.999 175.510 -0.037 0.000 1.066 370 N CA 0.296 53.346 53.050 0.000 0.000 0.717 370 N CB -1.230 37.266 38.487 0.015 0.000 0.885 370 N HN 0.438 nan 8.380 nan 0.000 0.547 371 P HA 0.194 nan 4.420 nan 0.000 0.272 371 P C -0.205 176.852 177.300 -0.406 0.000 1.223 371 P CA 0.217 63.158 63.100 -0.265 0.000 0.784 371 P CB 0.895 32.414 31.700 -0.301 0.000 0.923 372 T N 1.874 116.074 114.554 -0.591 0.000 2.887 372 T HA 0.640 4.989 4.350 -0.001 0.000 0.288 372 T C -0.287 173.947 174.700 -0.777 0.000 1.021 372 T CA 0.058 61.879 62.100 -0.464 0.000 1.000 372 T CB 0.702 69.459 68.868 -0.185 0.000 1.034 372 T HN 0.248 nan 8.240 nan 0.000 0.467 373 F N 0.021 119.996 119.950 0.040 0.000 3.117 373 F HA 0.642 5.168 4.527 -0.001 0.000 0.345 373 F C -0.311 175.510 175.800 0.035 0.000 1.278 373 F CA -0.954 57.072 58.000 0.044 0.000 1.035 373 F CB 0.947 39.972 39.000 0.041 0.000 1.531 373 F HN 0.374 nan 8.300 nan 0.000 0.515 378 K N 1.371 121.675 120.400 -0.160 0.000 3.020 378 K HA -0.231 4.088 4.320 -0.001 0.000 0.266 378 K C 0.674 177.186 176.600 -0.146 0.000 1.067 378 K CA 1.289 57.270 56.287 -0.511 0.000 0.780 378 K CB -1.281 30.417 32.500 -1.337 0.000 1.220 378 K HN 0.692 nan 8.250 nan 0.000 0.483 379 E N 0.310 120.545 120.200 0.057 0.000 2.274 379 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 379 E C 0.357 177.080 176.600 0.205 0.000 0.996 379 E CA 0.532 57.002 56.400 0.117 0.000 0.840 379 E CB 0.005 29.762 29.700 0.095 0.000 0.772 379 E HN 0.308 nan 8.360 nan 0.000 0.491 380 N N 0.348 119.220 118.700 0.287 0.000 2.399 380 N HA 0.106 4.845 4.740 -0.001 0.000 0.280 380 N C -1.149 174.599 175.510 0.397 0.000 1.008 380 N CA -0.347 52.883 53.050 0.300 0.000 0.894 380 N CB 0.868 39.475 38.487 0.200 0.000 1.273 380 N HN -0.157 nan 8.380 nan 0.000 0.486 381 M N 3.252 123.052 119.600 0.334 0.000 2.105 381 M HA 0.172 4.651 4.480 -0.001 0.000 0.350 381 M C 0.588 176.926 176.300 0.063 0.000 1.308 381 M CA 0.145 55.481 55.300 0.062 0.000 1.108 381 M CB 0.411 33.026 32.600 0.027 0.000 1.622 381 M HN 0.803 nan 8.290 nan 0.000 0.468 382 T N 2.377 116.884 114.554 -0.079 0.000 3.040 382 T HA 0.151 4.500 4.350 -0.001 0.000 0.250 382 T C 0.648 175.353 174.700 0.007 0.000 1.058 382 T CA -0.393 61.708 62.100 0.002 0.000 0.988 382 T CB 0.063 68.928 68.868 -0.005 0.000 0.993 382 T HN 0.483 nan 8.240 nan 0.000 0.519 383 L N 2.918 124.131 121.223 -0.017 0.000 2.514 383 L HA 0.248 4.588 4.340 -0.001 0.000 0.280 383 L C -0.064 176.861 176.870 0.091 0.000 1.223 383 L CA 0.276 55.140 54.840 0.040 0.000 0.864 383 L CB 0.267 42.370 42.059 0.072 0.000 1.118 383 L HN 0.222 nan 8.230 nan 0.000 0.494 384 Q N 6.051 125.827 119.800 -0.040 0.000 2.373 384 Q HA 0.204 4.543 4.340 -0.001 0.000 0.255 384 Q C -1.668 173.983 176.000 -0.582 0.000 0.980 384 Q CA -0.978 54.708 55.803 -0.194 0.000 0.882 384 Q CB -0.022 28.621 28.738 -0.158 0.000 1.249 384 Q HN 0.449 nan 8.270 nan 0.000 0.438 385 P HA -0.210 nan 4.420 nan 0.000 0.216 385 P C 0.865 177.545 177.300 -1.034 0.000 1.150 385 P CA 2.093 64.059 63.100 -1.890 0.000 0.837 385 P CB 0.133 31.109 31.700 -1.207 0.000 0.786 386 K N -0.511 119.572 120.400 -0.527 0.000 2.360 386 K HA -0.035 4.284 4.320 -0.001 0.000 0.201 386 K C 1.851 178.343 176.600 -0.180 0.000 1.046 386 K CA 1.902 58.020 56.287 -0.281 0.000 0.945 386 K CB -1.439 30.953 32.500 -0.180 0.000 0.750 386 K HN 0.158 nan 8.250 nan 0.000 0.464 387 S N -0.389 115.205 115.700 -0.177 0.000 2.593 387 S HA 0.273 4.742 4.470 -0.001 0.000 0.236 387 S C 1.008 175.679 174.600 0.119 0.000 0.991 387 S CA -0.572 57.612 58.200 -0.027 0.000 0.963 387 S CB -0.159 63.030 63.200 -0.019 0.000 0.865 387 S HN 0.421 nan 8.310 nan 0.000 0.488 388 F N 2.341 122.273 119.950 -0.031 0.000 2.120 388 F HA -0.019 4.507 4.527 -0.000 0.000 0.300 388 F C 2.387 178.210 175.800 0.037 0.000 1.095 388 F CA 1.437 59.448 58.000 0.018 0.000 1.249 388 F CB -1.061 37.984 39.000 0.076 0.000 0.995 388 F HN 0.428 nan 8.300 nan 0.000 0.480 389 G N -1.085 107.861 108.800 0.243 0.000 2.201 389 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.212 389 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.212 389 G C 0.091 175.097 174.900 0.176 0.000 0.994 389 G CA 0.301 45.494 45.100 0.154 0.000 0.644 389 G HN 0.849 nan 8.290 nan 0.000 0.508 390 S N -1.177 114.680 115.700 0.261 0.000 2.578 390 S HA 0.761 5.230 4.470 -0.001 0.000 0.272 390 S C -0.577 174.185 174.600 0.270 0.000 1.145 390 S CA 0.443 58.803 58.200 0.267 0.000 0.835 390 S CB 1.775 65.171 63.200 0.327 0.000 1.104 390 S HN 1.716 nan 8.310 nan 0.000 0.458 391 T N -2.187 112.440 114.554 0.122 0.000 2.948 391 T HA 0.726 5.075 4.350 -0.001 0.000 0.285 391 T C -0.283 174.254 174.700 -0.272 0.000 1.019 391 T CA -0.820 61.282 62.100 0.004 0.000 1.013 391 T CB 1.466 70.358 68.868 0.039 0.000 1.117 391 T HN 1.416 nan 8.240 nan 0.000 0.533 392 C N 2.251 121.349 119.300 -0.337 0.000 3.287 392 C HA 0.742 5.201 4.460 -0.001 0.000 0.260 392 C C 0.263 175.005 174.990 -0.414 0.000 1.133 392 C CA 0.045 58.685 59.018 -0.630 0.000 1.402 392 C CB -1.031 25.881 27.740 -1.380 0.000 1.832 392 C HN 1.197 nan 8.230 nan 0.000 0.509 393 Q N 4.566 124.222 119.800 -0.239 0.000 2.349 393 Q HA 0.621 4.960 4.340 -0.001 0.000 0.254 393 Q C -0.352 175.537 176.000 -0.185 0.000 0.980 393 Q CA -0.099 55.588 55.803 -0.193 0.000 0.924 393 Q CB 0.674 29.351 28.738 -0.101 0.000 1.209 393 Q HN 0.899 nan 8.270 nan 0.000 0.445 394 L N 1.911 122.997 121.223 -0.229 0.000 2.483 394 L HA 0.451 4.790 4.340 -0.001 0.000 0.276 394 L C 1.498 178.315 176.870 -0.089 0.000 1.213 394 L CA 0.051 54.743 54.840 -0.247 0.000 0.843 394 L CB 0.703 42.561 42.059 -0.335 0.000 1.107 394 L HN 0.936 nan 8.230 nan 0.000 0.487 395 S N 1.367 117.048 115.700 -0.032 0.000 2.579 395 S HA 0.340 4.809 4.470 -0.001 0.000 0.275 395 S C 1.208 175.877 174.600 0.115 0.000 1.345 395 S CA 0.222 58.460 58.200 0.062 0.000 1.031 395 S CB 0.432 63.695 63.200 0.105 0.000 0.892 395 S HN 0.760 nan 8.310 nan 0.000 0.529 396 E N 1.258 121.506 120.200 0.080 0.000 2.106 396 E HA -0.025 4.325 4.350 -0.001 0.000 0.192 396 E C 2.294 178.950 176.600 0.092 0.000 0.984 396 E CA 2.139 58.584 56.400 0.074 0.000 0.806 396 E CB -1.566 28.162 29.700 0.046 0.000 0.750 396 E HN 1.003 nan 8.360 nan 0.000 0.458 397 K N -0.178 120.283 120.400 0.101 0.000 2.097 397 K HA 0.040 4.359 4.320 -0.001 0.000 0.206 397 K C 2.039 178.708 176.600 0.114 0.000 1.049 397 K CA 1.495 57.837 56.287 0.092 0.000 0.933 397 K CB -0.921 31.635 32.500 0.093 0.000 0.717 397 K HN 0.510 nan 8.250 nan 0.000 0.442 398 F N 1.273 121.235 119.950 0.020 0.000 2.074 398 F HA 0.039 4.565 4.527 -0.001 0.000 0.293 398 F C 2.686 178.495 175.800 0.015 0.000 1.116 398 F CA 1.709 59.722 58.000 0.022 0.000 1.212 398 F CB -0.254 38.756 39.000 0.017 0.000 0.998 398 F HN 0.149 nan 8.300 nan 0.000 0.471 399 I N 0.213 120.989 120.570 0.343 0.000 2.953 399 I HA -0.109 4.061 4.170 -0.001 0.000 0.271 399 I C 2.055 178.206 176.117 0.057 0.000 1.286 399 I CA 2.345 63.766 61.300 0.202 0.000 1.449 399 I CB -2.427 35.665 38.000 0.152 0.000 1.086 399 I HN 0.380 nan 8.210 nan 0.000 0.483 400 K N -0.033 120.381 120.400 0.024 0.000 2.190 400 K HA 0.561 4.880 4.320 -0.001 0.000 0.202 400 K C 2.572 179.141 176.600 -0.052 0.000 1.045 400 K CA 1.114 57.398 56.287 -0.006 0.000 0.976 400 K CB -1.214 31.291 32.500 0.009 0.000 0.849 400 K HN 1.131 nan 8.250 nan 0.000 0.468 401 A N 1.540 124.303 122.820 -0.095 0.000 1.978 401 A HA 0.170 4.489 4.320 -0.001 0.000 0.220 401 A C 2.727 180.206 177.584 -0.175 0.000 1.170 401 A CA 2.238 54.192 52.037 -0.137 0.000 0.636 401 A CB -0.881 18.007 19.000 -0.186 0.000 0.810 401 A HN 0.898 nan 8.150 nan 0.000 0.448 402 A N 0.936 123.614 122.820 -0.237 0.000 1.865 402 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 402 A C 2.173 179.708 177.584 -0.083 0.000 1.191 402 A CA 1.724 53.646 52.037 -0.190 0.000 0.623 402 A CB -0.925 17.983 19.000 -0.152 0.000 0.826 402 A HN 1.135 nan 8.150 nan 0.000 0.444 403 I N -2.141 118.397 120.570 -0.054 0.000 2.315 403 I HA -0.116 4.053 4.170 -0.001 0.000 0.251 403 I C 1.799 177.897 176.117 -0.032 0.000 1.125 403 I CA 1.863 63.145 61.300 -0.030 0.000 1.392 403 I CB -0.613 37.376 38.000 -0.018 0.000 1.065 403 I HN 0.182 nan 8.210 nan 0.000 0.424 404 G N -0.488 108.287 108.800 -0.042 0.000 3.233 404 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.227 404 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.227 404 G C 1.283 176.163 174.900 -0.035 0.000 1.175 404 G CA 0.296 45.377 45.100 -0.033 0.000 0.781 404 G HN 0.562 nan 8.290 nan 0.000 0.542 405 C N -0.570 118.706 119.300 -0.041 0.000 2.514 405 C HA 0.451 4.910 4.460 -0.001 0.000 0.271 405 C C 2.341 177.330 174.990 -0.002 0.000 1.399 405 C CA 1.361 60.360 59.018 -0.031 0.000 1.765 405 C CB -0.673 27.042 27.740 -0.042 0.000 1.893 405 C HN 0.762 nan 8.230 nan 0.000 0.531 406 G N -0.879 107.921 108.800 0.000 0.000 2.284 406 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.201 406 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.201 406 G C 1.056 175.963 174.900 0.011 0.000 0.998 406 G CA 0.322 45.431 45.100 0.015 0.000 0.651 406 G HN 1.069 nan 8.290 nan 0.000 0.489 407 I N 0.817 121.388 120.570 0.002 0.000 2.908 407 I HA 0.414 4.583 4.170 -0.001 0.000 0.271 407 I C 1.558 177.575 176.117 -0.167 0.000 1.275 407 I CA 2.102 63.367 61.300 -0.057 0.000 1.446 407 I CB -1.411 36.579 38.000 -0.016 0.000 1.092 407 I HN 1.399 nan 8.210 nan 0.000 0.482 415 V N 2.683 122.764 119.914 0.278 0.000 2.332 415 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 415 V C 2.270 178.361 176.094 -0.006 0.000 1.055 415 V CA 4.985 67.375 62.300 0.150 0.000 1.038 415 V CB -1.648 30.264 31.823 0.150 0.000 0.651 415 V HN 0.192 nan 8.190 nan 0.000 0.450 416 K N -1.019 119.381 120.400 -0.001 0.000 2.103 416 K HA 0.109 4.429 4.320 -0.001 0.000 0.204 416 K C 2.380 178.930 176.600 -0.083 0.000 1.052 416 K CA 2.040 58.309 56.287 -0.030 0.000 0.945 416 K CB -1.641 30.855 32.500 -0.006 0.000 0.722 416 K HN 1.325 nan 8.250 nan 0.000 0.443 417 F N 1.685 121.556 119.950 -0.131 0.000 2.146 417 F HA 0.120 4.646 4.527 -0.001 0.000 0.298 417 F C 3.070 178.708 175.800 -0.271 0.000 1.096 417 F CA 2.425 60.311 58.000 -0.190 0.000 1.275 417 F CB -1.525 37.344 39.000 -0.217 0.000 1.008 417 F HN 0.558 nan 8.300 nan 0.000 0.480 418 K N 0.581 120.745 120.400 -0.393 0.000 2.103 418 K HA 0.108 4.427 4.320 -0.001 0.000 0.207 418 K C 2.378 178.867 176.600 -0.184 0.000 1.048 418 K CA 1.539 57.608 56.287 -0.363 0.000 0.930 418 K CB -1.787 30.479 32.500 -0.389 0.000 0.716 418 K HN 1.246 nan 8.250 nan 0.000 0.444 419 A N 0.060 122.802 122.820 -0.129 0.000 2.125 419 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 419 A C 2.272 179.813 177.584 -0.073 0.000 1.156 419 A CA 1.955 53.946 52.037 -0.077 0.000 0.671 419 A CB -0.611 18.358 19.000 -0.051 0.000 0.794 419 A HN 0.851 nan 8.150 nan 0.000 0.459 420 Q N -0.836 118.908 119.800 -0.093 0.000 2.217 420 Q HA 0.622 4.961 4.340 -0.001 0.000 0.226 420 Q C 0.114 176.065 176.000 -0.083 0.000 0.875 420 Q CA 0.521 56.278 55.803 -0.077 0.000 0.974 420 Q CB -1.094 27.599 28.738 -0.075 0.000 1.079 420 Q HN 1.274 nan 8.270 nan 0.000 0.463 421 V N -0.357 119.504 119.914 -0.088 0.000 2.370 421 V HA 0.857 4.976 4.120 -0.001 0.000 0.283 421 V C -0.046 176.016 176.094 -0.054 0.000 1.023 421 V CA -0.452 61.799 62.300 -0.082 0.000 0.857 421 V CB 1.159 32.918 31.823 -0.107 0.000 0.985 421 V HN 0.590 nan 8.190 nan 0.000 0.443 422 Q N 4.149 123.923 119.800 -0.044 0.000 2.413 422 Q HA 0.779 5.118 4.340 -0.001 0.000 0.258 422 Q C -0.619 175.365 176.000 -0.026 0.000 1.037 422 Q CA 0.029 55.814 55.803 -0.031 0.000 0.764 422 Q CB 0.906 29.628 28.738 -0.026 0.000 1.217 422 Q HN 2.578 nan 8.270 nan 0.000 0.490 423 L N 0.499 121.709 121.223 -0.022 0.000 2.319 423 L HA 0.883 5.222 4.340 -0.001 0.000 0.280 423 L C 0.399 177.261 176.870 -0.012 0.000 1.099 423 L CA 0.313 55.143 54.840 -0.017 0.000 0.828 423 L CB -0.208 41.843 42.059 -0.013 0.000 1.150 423 L HN 1.359 nan 8.230 nan 0.000 0.442 424 N N 1.727 120.421 118.700 -0.010 0.000 3.278 424 N HA 0.941 5.680 4.740 -0.001 0.000 0.307 424 N C 0.490 175.996 175.510 -0.006 0.000 1.551 424 N CA 0.105 53.150 53.050 -0.008 0.000 0.794 424 N CB 0.531 39.013 38.487 -0.009 0.000 1.770 424 N HN 1.565 nan 8.380 nan 0.000 0.612 425 K N 0.000 120.397 120.400 -0.005 0.000 2.780 425 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 425 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 425 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543