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 3ma0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEVKIGMAID DLRLERWQKD RDIFVKKAES LGAKVFVQSA NGNEETQMSQ DATA SEQUENCE IENMINRGVD VLVIIPYNGQ VLSNVVKEAK QEGIKVLAYD RMINDADIDF DATA SEQUENCE YISFDNEKVG ELQAKALVDI VPQGNYFLMG GSPVDNNAKL FRAGQMKVLK DATA SEQUENCE PYVDSGKIKV VGDQWVDGWL PENALKIMEN ALTANNNKID AVVASNDATA DATA SEQUENCE GGAIQALSAQ GLSGKVAISG QDADLAGIKR IAAGTQTMTV YKPITLLANT DATA SEQUENCE AAEIAVELGN GQEPKADTTL NNGLKDVPSR LLTPIDVNKN NIKDTVIKDG DATA SEQUENCE FHKESELHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 E N 3.072 123.265 120.200 -0.012 0.000 2.129 2 E HA 0.216 4.565 4.350 -0.000 0.000 0.283 2 E C -0.616 175.976 176.600 -0.013 0.000 1.080 2 E CA -0.562 55.827 56.400 -0.018 0.000 0.867 2 E CB 0.693 30.385 29.700 -0.012 0.000 1.056 2 E HN 0.334 nan 8.360 nan 0.000 0.404 3 V N 5.563 125.462 119.914 -0.024 0.000 2.498 3 V HA 0.147 4.267 4.120 -0.000 0.000 0.279 3 V C 0.220 176.298 176.094 -0.026 0.000 1.048 3 V CA -0.250 62.041 62.300 -0.016 0.000 0.967 3 V CB 1.222 33.032 31.823 -0.021 0.000 0.988 3 V HN 0.622 nan 8.190 nan 0.000 0.473 4 K N 5.285 125.688 120.400 0.006 0.000 2.183 4 K HA 0.666 4.986 4.320 -0.000 0.000 0.274 4 K C -0.956 175.657 176.600 0.022 0.000 1.009 4 K CA -0.354 55.933 56.287 -0.000 0.000 0.888 4 K CB 1.619 34.198 32.500 0.132 0.000 1.078 4 K HN 0.519 nan 8.250 nan 0.000 0.459 5 I N 1.418 121.963 120.570 -0.042 0.000 2.436 5 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 5 I C 0.165 176.333 176.117 0.084 0.000 1.010 5 I CA -0.824 60.506 61.300 0.050 0.000 1.098 5 I CB 2.163 40.227 38.000 0.108 0.000 1.266 5 I HN 0.650 nan 8.210 nan 0.000 0.434 6 G N 6.507 115.396 108.800 0.149 0.000 2.335 6 G HA2 0.586 4.546 3.960 -0.000 0.000 0.314 6 G HA3 0.586 4.546 3.960 -0.000 0.000 0.314 6 G C -0.793 174.139 174.900 0.053 0.000 1.129 6 G CA -0.496 44.704 45.100 0.168 0.000 0.912 6 G HN 0.550 nan 8.290 nan 0.000 0.443 7 M N 3.430 123.034 119.600 0.008 0.000 2.072 7 M HA 0.608 5.088 4.480 -0.000 0.000 0.331 7 M C -0.283 175.948 176.300 -0.115 0.000 1.004 7 M CA -0.673 54.545 55.300 -0.136 0.000 0.952 7 M CB 1.334 33.785 32.600 -0.249 0.000 1.511 7 M HN 0.489 nan 8.290 nan 0.000 0.422 8 A N 7.498 130.243 122.820 -0.124 0.000 2.277 8 A HA 0.662 4.982 4.320 -0.000 0.000 0.318 8 A C -0.622 176.872 177.584 -0.149 0.000 1.339 8 A CA -0.790 51.188 52.037 -0.098 0.000 0.875 8 A CB 0.183 19.153 19.000 -0.051 0.000 1.158 8 A HN 0.975 nan 8.150 nan 0.000 0.514 9 I N -0.567 119.896 120.570 -0.178 0.000 2.982 9 I HA 0.606 4.776 4.170 -0.000 0.000 0.312 9 I C 0.603 176.583 176.117 -0.229 0.000 1.041 9 I CA -0.742 60.396 61.300 -0.270 0.000 1.053 9 I CB 1.592 39.385 38.000 -0.345 0.000 1.248 9 I HN 0.510 nan 8.210 nan 0.000 0.471 10 D N 1.720 121.926 120.400 -0.323 0.000 2.121 10 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 10 D C 0.023 176.219 176.300 -0.174 0.000 0.981 10 D CA 1.855 55.746 54.000 -0.181 0.000 0.875 10 D CB 0.160 40.877 40.800 -0.137 0.000 1.016 10 D HN 0.904 nan 8.370 nan 0.000 0.452 11 D N -2.102 118.149 120.400 -0.249 0.000 2.759 11 D HA 0.221 4.860 4.640 -0.000 0.000 0.321 11 D C -0.364 175.918 176.300 -0.029 0.000 1.267 11 D CA -0.613 53.330 54.000 -0.094 0.000 0.933 11 D CB 0.286 41.099 40.800 0.022 0.000 1.431 11 D HN 0.131 nan 8.370 nan 0.000 0.504 12 L N -0.226 121.065 121.223 0.114 0.000 3.066 12 L HA 0.398 4.737 4.340 -0.000 0.000 0.265 12 L C 1.836 178.853 176.870 0.244 0.000 1.232 12 L CA -0.362 54.610 54.840 0.220 0.000 1.031 12 L CB 0.053 42.186 42.059 0.123 0.000 1.379 12 L HN 0.221 nan 8.230 nan 0.000 0.563 13 R N 0.114 120.777 120.500 0.271 0.000 2.090 13 R HA 0.095 4.435 4.340 -0.000 0.000 0.228 13 R C 0.438 176.841 176.300 0.171 0.000 1.110 13 R CA 0.696 56.915 56.100 0.198 0.000 0.973 13 R CB 0.068 30.485 30.300 0.194 0.000 0.869 13 R HN 0.237 nan 8.270 nan 0.000 0.440 14 L N 1.040 122.388 121.223 0.209 0.000 2.349 14 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 14 L C 1.622 178.435 176.870 -0.095 0.000 1.115 14 L CA -0.118 54.694 54.840 -0.046 0.000 0.820 14 L CB 1.054 42.915 42.059 -0.331 0.000 1.135 14 L HN 0.126 nan 8.230 nan 0.000 0.445 15 E N 2.788 122.937 120.200 -0.085 0.000 2.130 15 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 15 E C 2.061 178.617 176.600 -0.074 0.000 0.998 15 E CA 1.906 58.276 56.400 -0.050 0.000 0.806 15 E CB 0.156 29.839 29.700 -0.027 0.000 0.738 15 E HN 0.671 nan 8.360 nan 0.000 0.459 16 R N -0.517 119.863 120.500 -0.200 0.000 2.120 16 R HA -0.145 4.194 4.340 -0.000 0.000 0.234 16 R C 1.873 178.158 176.300 -0.026 0.000 1.123 16 R CA 1.634 57.638 56.100 -0.160 0.000 0.975 16 R CB -0.894 29.212 30.300 -0.323 0.000 0.866 16 R HN 0.281 nan 8.270 nan 0.000 0.446 17 W N 1.577 122.911 121.300 0.056 0.000 2.402 17 W HA -0.020 4.640 4.660 -0.001 0.000 0.286 17 W C 2.424 178.959 176.519 0.026 0.000 1.221 17 W CA 0.302 57.672 57.345 0.042 0.000 1.257 17 W CB -0.046 29.429 29.460 0.024 0.000 1.120 17 W HN 0.193 nan 8.180 nan 0.000 0.551 18 Q N 0.751 120.691 119.800 0.233 0.000 2.170 18 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 18 Q C 1.923 177.994 176.000 0.118 0.000 0.976 18 Q CA 1.440 57.325 55.803 0.138 0.000 0.858 18 Q CB -0.188 28.600 28.738 0.084 0.000 0.907 18 Q HN 0.376 nan 8.270 nan 0.000 0.433 19 K N 0.345 120.817 120.400 0.121 0.000 2.116 19 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 19 K C 1.584 178.295 176.600 0.185 0.000 1.052 19 K CA 1.048 57.408 56.287 0.121 0.000 0.952 19 K CB 0.108 32.668 32.500 0.101 0.000 0.729 19 K HN 0.201 nan 8.250 nan 0.000 0.446 20 D N 1.037 121.585 120.400 0.246 0.000 2.104 20 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 20 D C 2.020 178.422 176.300 0.170 0.000 0.994 20 D CA 1.089 55.263 54.000 0.289 0.000 0.830 20 D CB -0.053 40.985 40.800 0.397 0.000 0.959 20 D HN 0.187 nan 8.370 nan 0.000 0.452 21 R N 0.971 121.540 120.500 0.116 0.000 2.070 21 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 21 R C 1.613 177.992 176.300 0.132 0.000 1.138 21 R CA 1.732 57.876 56.100 0.072 0.000 0.936 21 R CB -0.056 30.274 30.300 0.049 0.000 0.839 21 R HN 0.007 nan 8.270 nan 0.000 0.429 22 D N 0.425 120.893 120.400 0.113 0.000 2.117 22 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 22 D C 2.016 178.376 176.300 0.100 0.000 0.987 22 D CA 1.358 55.412 54.000 0.091 0.000 0.829 22 D CB -0.171 40.667 40.800 0.063 0.000 0.961 22 D HN 0.359 nan 8.370 nan 0.000 0.460 23 I N -0.015 120.634 120.570 0.131 0.000 2.353 23 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 23 I C 2.216 178.411 176.117 0.131 0.000 1.119 23 I CA 0.471 61.844 61.300 0.122 0.000 1.417 23 I CB -0.179 37.910 38.000 0.148 0.000 1.078 23 I HN -0.112 nan 8.210 nan 0.000 0.421 24 F N 1.288 121.270 119.950 0.055 0.000 2.102 24 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 24 F C 2.348 178.149 175.800 0.002 0.000 1.105 24 F CA 1.670 59.694 58.000 0.041 0.000 1.239 24 F CB -0.273 38.733 39.000 0.009 0.000 0.991 24 F HN -0.244 nan 8.300 nan 0.000 0.474 25 V N 0.801 120.813 119.914 0.162 0.000 2.295 25 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 25 V C 2.460 178.507 176.094 -0.078 0.000 1.049 25 V CA 2.316 64.643 62.300 0.045 0.000 1.024 25 V CB -0.789 31.090 31.823 0.093 0.000 0.648 25 V HN 0.327 nan 8.190 nan 0.000 0.447 26 K N 0.345 120.721 120.400 -0.039 0.000 2.009 26 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 26 K C 2.261 178.803 176.600 -0.096 0.000 1.049 26 K CA 2.089 58.346 56.287 -0.050 0.000 0.929 26 K CB -0.178 32.312 32.500 -0.017 0.000 0.714 26 K HN 0.242 nan 8.250 nan 0.000 0.440 27 K N 0.632 120.954 120.400 -0.130 0.000 2.026 27 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 27 K C 1.774 178.232 176.600 -0.238 0.000 1.048 27 K CA 1.687 57.874 56.287 -0.166 0.000 0.929 27 K CB -0.604 31.798 32.500 -0.164 0.000 0.713 27 K HN 0.267 nan 8.250 nan 0.000 0.439 28 A N 0.841 123.429 122.820 -0.386 0.000 1.908 28 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 28 A C 2.038 179.493 177.584 -0.214 0.000 1.181 28 A CA 2.028 53.839 52.037 -0.377 0.000 0.627 28 A CB -0.615 18.062 19.000 -0.539 0.000 0.818 28 A HN 0.540 nan 8.150 nan 0.000 0.445 29 E N -0.712 119.386 120.200 -0.170 0.000 2.072 29 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 29 E C 2.262 178.805 176.600 -0.095 0.000 0.985 29 E CA 1.085 57.415 56.400 -0.117 0.000 0.801 29 E CB -0.191 29.456 29.700 -0.090 0.000 0.750 29 E HN 0.596 nan 8.360 nan 0.000 0.452 30 S N 0.625 116.268 115.700 -0.095 0.000 2.400 30 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 30 S C 1.756 176.310 174.600 -0.078 0.000 1.025 30 S CA 0.788 58.943 58.200 -0.076 0.000 0.993 30 S CB -0.083 63.075 63.200 -0.071 0.000 0.808 30 S HN 0.176 nan 8.310 nan 0.000 0.478 31 L N 0.580 121.743 121.223 -0.100 0.000 2.627 31 L HA 0.266 4.606 4.340 -0.000 0.000 0.233 31 L C 1.699 178.520 176.870 -0.080 0.000 1.144 31 L CA 0.443 55.228 54.840 -0.092 0.000 0.892 31 L CB -0.313 41.678 42.059 -0.114 0.000 1.039 31 L HN 0.569 nan 8.230 nan 0.000 0.442 32 G N -0.504 108.249 108.800 -0.078 0.000 2.176 32 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 32 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 32 G C 0.326 175.182 174.900 -0.072 0.000 0.986 32 G CA -0.046 45.016 45.100 -0.064 0.000 0.643 32 G HN 0.481 nan 8.290 nan 0.000 0.522 33 A N -0.342 122.420 122.820 -0.096 0.000 2.257 33 A HA 0.802 5.122 4.320 -0.000 0.000 0.289 33 A C 0.332 177.836 177.584 -0.134 0.000 1.095 33 A CA 0.188 52.161 52.037 -0.107 0.000 0.836 33 A CB 0.843 19.771 19.000 -0.119 0.000 1.111 33 A HN 0.467 nan 8.150 nan 0.000 0.497 34 K N 0.388 120.682 120.400 -0.176 0.000 2.323 34 K HA 0.605 4.925 4.320 -0.000 0.000 0.259 34 K C -1.752 174.552 176.600 -0.494 0.000 0.947 34 K CA -0.379 55.734 56.287 -0.290 0.000 0.819 34 K CB 1.566 33.914 32.500 -0.254 0.000 1.109 34 K HN 0.445 nan 8.250 nan 0.000 0.429 35 V N 4.887 124.487 119.914 -0.524 0.000 2.656 35 V HA 0.527 4.646 4.120 -0.000 0.000 0.307 35 V C -1.068 174.714 176.094 -0.520 0.000 1.051 35 V CA -0.854 61.183 62.300 -0.439 0.000 0.893 35 V CB 1.373 33.151 31.823 -0.075 0.000 0.999 35 V HN 0.601 nan 8.190 nan 0.000 0.426 36 F N 2.871 122.852 119.950 0.050 0.000 2.477 36 F HA 0.709 5.235 4.527 -0.001 0.000 0.335 36 F C -0.150 175.655 175.800 0.010 0.000 1.130 36 F CA -1.066 56.948 58.000 0.025 0.000 0.948 36 F CB 1.944 40.952 39.000 0.014 0.000 1.154 36 F HN 0.169 nan 8.300 nan 0.000 0.439 37 V N 3.503 123.511 119.914 0.157 0.000 2.459 37 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 37 V C -0.481 175.637 176.094 0.041 0.000 1.029 37 V CA -0.675 61.660 62.300 0.058 0.000 0.874 37 V CB 1.564 33.401 31.823 0.022 0.000 0.985 37 V HN 0.629 nan 8.190 nan 0.000 0.438 38 Q N 1.854 121.654 119.800 0.000 0.000 2.372 38 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 38 Q C -0.720 175.250 176.000 -0.049 0.000 1.078 38 Q CA -0.357 55.438 55.803 -0.014 0.000 0.806 38 Q CB 2.514 31.247 28.738 -0.008 0.000 1.332 38 Q HN 0.744 nan 8.270 nan 0.000 0.435 39 S N 0.142 115.814 115.700 -0.047 0.000 2.475 39 S HA 0.573 5.042 4.470 -0.000 0.000 0.298 39 S C 0.487 175.050 174.600 -0.061 0.000 1.119 39 S CA 0.108 58.268 58.200 -0.067 0.000 1.085 39 S CB 1.205 64.372 63.200 -0.055 0.000 1.028 39 S HN 0.653 nan 8.310 nan 0.000 0.489 40 A N 3.884 126.659 122.820 -0.076 0.000 2.167 40 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 40 A C 0.970 178.495 177.584 -0.098 0.000 1.151 40 A CA 0.488 52.479 52.037 -0.076 0.000 0.735 40 A CB -0.644 18.314 19.000 -0.070 0.000 0.802 40 A HN 0.993 nan 8.150 nan 0.000 0.467 41 N N -1.332 117.315 118.700 -0.089 0.000 2.721 41 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 41 N C 0.752 176.158 175.510 -0.173 0.000 1.072 41 N CA 1.475 54.471 53.050 -0.091 0.000 0.710 41 N CB -1.732 36.717 38.487 -0.064 0.000 0.993 41 N HN 1.365 nan 8.380 nan 0.000 0.547 42 G N 0.026 108.674 108.800 -0.252 0.000 2.273 42 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.280 42 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.280 42 G C -0.229 174.117 174.900 -0.924 0.000 1.047 42 G CA 0.444 45.168 45.100 -0.626 0.000 0.869 42 G HN 0.694 nan 8.290 nan 0.000 0.502 43 N N 0.229 118.640 118.700 -0.481 0.000 2.399 43 N HA 0.232 4.971 4.740 -0.000 0.000 0.284 43 N C 1.408 176.858 175.510 -0.100 0.000 1.025 43 N CA 0.009 52.886 53.050 -0.288 0.000 0.885 43 N CB 1.062 39.456 38.487 -0.155 0.000 1.339 43 N HN 0.482 nan 8.380 nan 0.000 0.487 44 E N 2.358 122.583 120.200 0.043 0.000 2.150 44 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 44 E C 0.222 176.853 176.600 0.052 0.000 0.985 44 E CA 0.925 57.408 56.400 0.138 0.000 0.814 44 E CB 0.151 29.972 29.700 0.202 0.000 0.752 44 E HN 0.500 nan 8.360 nan 0.000 0.466 45 E N 0.927 121.140 120.200 0.022 0.000 2.107 45 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 45 E C 2.195 178.792 176.600 -0.005 0.000 0.982 45 E CA 1.384 57.788 56.400 0.007 0.000 0.809 45 E CB -0.319 29.382 29.700 0.002 0.000 0.756 45 E HN 0.319 nan 8.360 nan 0.000 0.459 46 T N 1.492 116.035 114.554 -0.019 0.000 2.720 46 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 46 T C 1.950 176.638 174.700 -0.020 0.000 1.037 46 T CA 1.736 63.821 62.100 -0.026 0.000 1.144 46 T CB -0.169 68.673 68.868 -0.044 0.000 0.864 46 T HN 0.217 nan 8.240 nan 0.000 0.444 47 Q N 0.327 120.120 119.800 -0.012 0.000 2.050 47 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 47 Q C 2.336 178.337 176.000 0.001 0.000 0.980 47 Q CA 1.392 57.193 55.803 -0.003 0.000 0.840 47 Q CB -0.237 28.514 28.738 0.023 0.000 0.898 47 Q HN 0.504 nan 8.270 nan 0.000 0.424 48 M N -0.374 119.230 119.600 0.008 0.000 2.080 48 M HA -0.206 4.273 4.480 -0.000 0.000 0.260 48 M C 2.388 178.686 176.300 -0.002 0.000 1.068 48 M CA 1.677 56.980 55.300 0.005 0.000 1.109 48 M CB -0.183 32.422 32.600 0.007 0.000 1.342 48 M HN 0.154 nan 8.290 nan 0.000 0.405 49 S N 0.090 115.786 115.700 -0.006 0.000 2.359 49 S HA -0.204 4.265 4.470 -0.000 0.000 0.224 49 S C 1.829 176.420 174.600 -0.015 0.000 1.035 49 S CA 1.362 59.556 58.200 -0.011 0.000 1.018 49 S CB -0.368 62.823 63.200 -0.014 0.000 0.876 49 S HN 0.500 nan 8.310 nan 0.000 0.448 50 Q N 0.322 120.113 119.800 -0.016 0.000 2.084 50 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 50 Q C 2.161 178.154 176.000 -0.011 0.000 0.978 50 Q CA 1.265 57.057 55.803 -0.018 0.000 0.844 50 Q CB -0.355 28.371 28.738 -0.020 0.000 0.898 50 Q HN 0.513 nan 8.270 nan 0.000 0.426 51 I N 0.756 121.322 120.570 -0.006 0.000 2.179 51 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 51 I C 2.100 178.218 176.117 0.001 0.000 1.088 51 I CA 1.302 62.603 61.300 0.002 0.000 1.357 51 I CB -0.168 37.835 38.000 0.004 0.000 1.051 51 I HN 0.222 nan 8.210 nan 0.000 0.409 52 E N 0.510 120.708 120.200 -0.004 0.000 2.110 52 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 52 E C 1.864 178.456 176.600 -0.013 0.000 0.988 52 E CA 1.329 57.725 56.400 -0.006 0.000 0.804 52 E CB -0.115 29.581 29.700 -0.007 0.000 0.745 52 E HN 0.417 nan 8.360 nan 0.000 0.458 53 N N 0.010 118.697 118.700 -0.021 0.000 2.166 53 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 53 N C 1.669 177.151 175.510 -0.046 0.000 1.019 53 N CA 1.173 54.200 53.050 -0.038 0.000 0.856 53 N CB 0.052 38.511 38.487 -0.047 0.000 0.993 53 N HN 0.095 nan 8.380 nan 0.000 0.426 54 M N -0.418 119.168 119.600 -0.024 0.000 2.175 54 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 54 M C 1.721 178.028 176.300 0.012 0.000 1.063 54 M CA 1.138 56.437 55.300 -0.002 0.000 1.119 54 M CB -0.182 32.445 32.600 0.046 0.000 1.377 54 M HN 0.168 nan 8.290 nan 0.000 0.415 55 I N 0.527 121.104 120.570 0.011 0.000 2.179 55 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 55 I C 1.971 178.091 176.117 0.004 0.000 1.088 55 I CA 1.117 62.426 61.300 0.015 0.000 1.357 55 I CB -0.599 37.408 38.000 0.012 0.000 1.051 55 I HN 0.335 nan 8.210 nan 0.000 0.409 56 N N 1.010 119.704 118.700 -0.011 0.000 2.223 56 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 56 N C 1.704 177.197 175.510 -0.029 0.000 1.016 56 N CA 1.122 54.161 53.050 -0.019 0.000 0.863 56 N CB -0.355 38.116 38.487 -0.026 0.000 0.983 56 N HN 0.371 nan 8.380 nan 0.000 0.429 57 R N -0.004 120.467 120.500 -0.048 0.000 2.323 57 R HA 0.089 4.429 4.340 -0.000 0.000 0.198 57 R C 0.690 176.981 176.300 -0.015 0.000 0.988 57 R CA 0.476 56.532 56.100 -0.074 0.000 1.041 57 R CB -0.012 30.177 30.300 -0.186 0.000 0.926 57 R HN 0.205 nan 8.270 nan 0.000 0.476 58 G N 1.611 110.420 108.800 0.015 0.000 2.182 58 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.248 58 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.248 58 G C 0.292 175.242 174.900 0.084 0.000 1.042 58 G CA 0.201 45.326 45.100 0.042 0.000 0.775 58 G HN 0.278 nan 8.290 nan 0.000 0.501 59 V N -2.701 117.280 119.914 0.111 0.000 2.999 59 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 59 V C 1.172 177.320 176.094 0.090 0.000 1.084 59 V CA 0.767 63.154 62.300 0.144 0.000 1.155 59 V CB 1.016 32.946 31.823 0.178 0.000 0.975 59 V HN 0.200 nan 8.190 nan 0.000 0.490 60 D N 1.666 122.114 120.400 0.080 0.000 2.271 60 D HA 0.153 4.793 4.640 -0.000 0.000 0.206 60 D C 0.276 176.610 176.300 0.056 0.000 0.967 60 D CA 1.029 55.062 54.000 0.056 0.000 0.867 60 D CB 0.908 41.733 40.800 0.042 0.000 0.960 60 D HN 0.500 nan 8.370 nan 0.000 0.509 61 V N 1.419 121.374 119.914 0.069 0.000 2.808 61 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 61 V C -0.478 175.665 176.094 0.082 0.000 1.099 61 V CA -0.790 61.554 62.300 0.073 0.000 0.920 61 V CB 2.853 34.724 31.823 0.080 0.000 1.014 61 V HN -0.094 nan 8.190 nan 0.000 0.425 62 L N 3.917 125.183 121.223 0.071 0.000 2.309 62 L HA 0.721 5.060 4.340 -0.000 0.000 0.282 62 L C -0.762 176.139 176.870 0.051 0.000 1.036 62 L CA -0.792 54.083 54.840 0.057 0.000 0.806 62 L CB 1.984 44.070 42.059 0.046 0.000 1.220 62 L HN 0.406 nan 8.230 nan 0.000 0.429 63 V N 5.074 124.990 119.914 0.002 0.000 2.376 63 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 63 V C -0.175 175.861 176.094 -0.096 0.000 1.015 63 V CA -0.275 61.996 62.300 -0.048 0.000 0.834 63 V CB 1.654 33.346 31.823 -0.218 0.000 1.001 63 V HN 0.503 nan 8.190 nan 0.000 0.428 64 I N 5.747 126.308 120.570 -0.015 0.000 2.436 64 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 64 I C -0.495 175.627 176.117 0.008 0.000 1.010 64 I CA -0.466 60.818 61.300 -0.027 0.000 1.098 64 I CB 2.211 40.216 38.000 0.008 0.000 1.266 64 I HN 0.434 nan 8.210 nan 0.000 0.434 65 I N 8.470 128.992 120.570 -0.079 0.000 2.307 65 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 65 I C -2.129 173.947 176.117 -0.069 0.000 1.054 65 I CA -1.851 59.408 61.300 -0.069 0.000 1.218 65 I CB 0.723 38.546 38.000 -0.296 0.000 1.398 65 I HN 0.226 nan 8.210 nan 0.000 0.475 66 P HA -0.071 nan 4.420 nan 0.000 0.271 66 P C -0.026 177.298 177.300 0.039 0.000 1.216 66 P CA 0.025 63.133 63.100 0.014 0.000 0.771 66 P CB 1.017 32.719 31.700 0.003 0.000 0.864 67 Y N 4.320 124.602 120.300 -0.030 0.000 2.153 67 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 67 Y C 0.628 176.544 175.900 0.026 0.000 1.127 67 Y CA 1.396 59.499 58.100 0.006 0.000 1.131 67 Y CB -0.107 38.351 38.460 -0.004 0.000 0.995 67 Y HN 0.264 nan 8.280 nan 0.000 0.505 68 N N 0.491 119.005 118.700 -0.309 0.000 2.479 68 N HA 0.201 4.940 4.740 -0.000 0.000 0.261 68 N C 0.516 175.937 175.510 -0.148 0.000 0.979 68 N CA 0.301 53.140 53.050 -0.352 0.000 0.930 68 N CB 1.398 39.737 38.487 -0.247 0.000 1.172 68 N HN 0.455 nan 8.380 nan 0.000 0.499 69 G N 1.613 110.325 108.800 -0.147 0.000 2.848 69 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 69 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 69 G C 0.756 175.602 174.900 -0.090 0.000 1.152 69 G CA 0.359 45.401 45.100 -0.096 0.000 0.789 69 G HN 0.550 nan 8.290 nan 0.000 0.531 70 Q N -0.179 119.563 119.800 -0.096 0.000 2.319 70 Q HA 0.107 4.447 4.340 -0.000 0.000 0.209 70 Q C 1.769 177.736 176.000 -0.054 0.000 0.884 70 Q CA 0.305 56.060 55.803 -0.080 0.000 0.938 70 Q CB 1.188 29.870 28.738 -0.093 0.000 1.098 70 Q HN 0.540 nan 8.270 nan 0.000 0.517 71 V N -2.855 117.034 119.914 -0.041 0.000 3.085 71 V HA 0.306 4.425 4.120 -0.000 0.000 0.345 71 V C 0.946 177.034 176.094 -0.011 0.000 1.397 71 V CA 0.098 62.385 62.300 -0.021 0.000 1.165 71 V CB -0.323 31.495 31.823 -0.007 0.000 1.153 71 V HN 0.075 nan 8.190 nan 0.000 0.495 72 L N -0.361 120.852 121.223 -0.016 0.000 2.808 72 L HA 0.308 4.648 4.340 -0.000 0.000 0.246 72 L C 2.096 178.962 176.870 -0.008 0.000 1.153 72 L CA 0.203 55.039 54.840 -0.007 0.000 0.956 72 L CB 0.411 42.468 42.059 -0.005 0.000 1.270 72 L HN 0.272 nan 8.230 nan 0.000 0.528 73 S N 0.700 116.392 115.700 -0.013 0.000 2.368 73 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 73 S C 1.693 176.289 174.600 -0.007 0.000 1.030 73 S CA 1.998 60.191 58.200 -0.013 0.000 0.999 73 S CB -0.170 63.020 63.200 -0.017 0.000 0.844 73 S HN 0.520 nan 8.310 nan 0.000 0.459 74 N N 1.007 119.704 118.700 -0.005 0.000 2.106 74 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 74 N C 1.593 177.103 175.510 0.001 0.000 1.029 74 N CA 1.031 54.080 53.050 -0.003 0.000 0.848 74 N CB -0.430 38.056 38.487 -0.003 0.000 1.007 74 N HN 0.136 nan 8.380 nan 0.000 0.423 75 V N -0.311 119.604 119.914 0.002 0.000 2.594 75 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 75 V C 1.919 178.017 176.094 0.008 0.000 1.069 75 V CA 1.155 63.458 62.300 0.004 0.000 1.082 75 V CB -0.193 31.633 31.823 0.005 0.000 0.680 75 V HN 0.225 nan 8.190 nan 0.000 0.469 76 V N 0.057 119.976 119.914 0.007 0.000 2.379 76 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 76 V C 2.409 178.509 176.094 0.011 0.000 1.044 76 V CA 2.143 64.450 62.300 0.011 0.000 1.036 76 V CB -0.632 31.197 31.823 0.010 0.000 0.664 76 V HN 0.591 nan 8.190 nan 0.000 0.453 77 K N 1.000 121.404 120.400 0.006 0.000 2.063 77 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 77 K C 1.938 178.542 176.600 0.008 0.000 1.048 77 K CA 1.849 58.140 56.287 0.006 0.000 0.928 77 K CB -0.373 32.128 32.500 0.002 0.000 0.713 77 K HN 0.556 nan 8.250 nan 0.000 0.442 78 E N -0.335 119.869 120.200 0.007 0.000 2.118 78 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 78 E C 1.950 178.557 176.600 0.012 0.000 0.992 78 E CA 1.186 57.591 56.400 0.008 0.000 0.804 78 E CB -0.220 29.483 29.700 0.006 0.000 0.741 78 E HN 0.493 nan 8.360 nan 0.000 0.458 79 A N 1.659 124.488 122.820 0.015 0.000 1.873 79 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 79 A C 1.981 179.578 177.584 0.022 0.000 1.186 79 A CA 1.153 53.203 52.037 0.021 0.000 0.616 79 A CB -0.158 18.857 19.000 0.026 0.000 0.823 79 A HN -0.033 nan 8.150 nan 0.000 0.442 80 K N 0.461 120.874 120.400 0.020 0.000 2.063 80 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 80 K C 2.152 178.762 176.600 0.017 0.000 1.048 80 K CA 1.858 58.157 56.287 0.020 0.000 0.928 80 K CB -0.773 31.738 32.500 0.018 0.000 0.713 80 K HN 0.907 nan 8.250 nan 0.000 0.442 81 Q N 0.695 120.503 119.800 0.013 0.000 2.364 81 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 81 Q C 0.822 176.829 176.000 0.012 0.000 0.977 81 Q CA 1.077 56.886 55.803 0.011 0.000 0.885 81 Q CB -0.003 28.740 28.738 0.008 0.000 0.941 81 Q HN 0.161 nan 8.270 nan 0.000 0.464 82 E N 0.363 120.572 120.200 0.014 0.000 2.479 82 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 82 E C 0.788 177.400 176.600 0.019 0.000 1.049 82 E CA 0.536 56.946 56.400 0.016 0.000 0.870 82 E CB 0.733 30.443 29.700 0.017 0.000 0.944 82 E HN 0.594 nan 8.360 nan 0.000 0.492 83 G N 2.048 110.860 108.800 0.020 0.000 2.160 83 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 83 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 83 G C 0.257 175.173 174.900 0.027 0.000 1.008 83 G CA 0.147 45.260 45.100 0.022 0.000 0.724 83 G HN 0.271 nan 8.290 nan 0.000 0.514 84 I N 0.678 121.266 120.570 0.030 0.000 2.428 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 84 I C 0.567 176.709 176.117 0.042 0.000 1.019 84 I CA -0.728 60.594 61.300 0.038 0.000 1.351 84 I CB 0.998 39.022 38.000 0.039 0.000 1.412 84 I HN -0.129 nan 8.210 nan 0.000 0.513 85 K N 5.225 125.654 120.400 0.048 0.000 2.118 85 K HA 0.575 4.895 4.320 -0.000 0.000 0.264 85 K C -0.806 175.834 176.600 0.068 0.000 1.000 85 K CA -0.617 55.704 56.287 0.056 0.000 0.929 85 K CB 2.052 34.584 32.500 0.054 0.000 1.021 85 K HN 0.265 nan 8.250 nan 0.000 0.463 86 V N 3.174 123.136 119.914 0.081 0.000 2.483 86 V HA 0.258 4.378 4.120 -0.000 0.000 0.297 86 V C -0.939 175.232 176.094 0.129 0.000 1.027 86 V CA -1.021 61.332 62.300 0.088 0.000 0.855 86 V CB 1.618 33.482 31.823 0.069 0.000 0.995 86 V HN 0.540 nan 8.190 nan 0.000 0.424 87 L N 5.029 126.337 121.223 0.141 0.000 2.313 87 L HA 0.904 5.244 4.340 -0.000 0.000 0.283 87 L C 0.320 177.308 176.870 0.196 0.000 1.013 87 L CA -0.269 54.691 54.840 0.201 0.000 0.816 87 L CB 1.384 43.561 42.059 0.196 0.000 1.236 87 L HN 0.736 nan 8.230 nan 0.000 0.419 88 A N 5.050 128.018 122.820 0.246 0.000 2.309 88 A HA 0.334 4.653 4.320 -0.000 0.000 0.290 88 A C -1.256 176.524 177.584 0.328 0.000 1.206 88 A CA -0.241 51.956 52.037 0.267 0.000 0.850 88 A CB -0.281 18.879 19.000 0.266 0.000 1.118 88 A HN 0.758 nan 8.150 nan 0.000 0.523 89 Y N 2.442 122.816 120.300 0.124 0.000 2.335 89 Y HA 0.377 4.927 4.550 -0.001 0.000 0.339 89 Y C 0.877 176.860 175.900 0.138 0.000 0.987 89 Y CA 0.722 58.869 58.100 0.078 0.000 1.140 89 Y CB 1.023 39.465 38.460 -0.029 0.000 1.173 89 Y HN 1.096 nan 8.280 nan 0.000 0.486 90 D N 2.012 122.380 120.400 -0.053 0.000 3.177 90 D HA -0.294 4.346 4.640 -0.000 0.000 0.179 90 D C -0.502 176.001 176.300 0.338 0.000 1.613 90 D CA 1.978 56.057 54.000 0.131 0.000 2.105 90 D CB -0.459 40.589 40.800 0.414 0.000 1.351 90 D HN 0.718 nan 8.370 nan 0.000 0.417 91 R N -0.251 120.486 120.500 0.395 0.000 2.534 91 R HA 0.519 4.858 4.340 -0.000 0.000 0.301 91 R C -0.471 175.959 176.300 0.218 0.000 0.961 91 R CA -1.049 55.236 56.100 0.308 0.000 0.871 91 R CB 1.456 31.877 30.300 0.202 0.000 1.170 91 R HN 0.144 nan 8.270 nan 0.000 0.446 92 M N 3.166 122.724 119.600 -0.071 0.000 2.249 92 M HA 0.175 4.655 4.480 -0.000 0.000 0.340 92 M C -0.849 175.356 176.300 -0.158 0.000 1.166 92 M CA 0.396 55.466 55.300 -0.383 0.000 1.115 92 M CB 0.348 32.601 32.600 -0.578 0.000 1.606 92 M HN 0.556 nan 8.290 nan 0.000 0.448 93 I N 5.289 125.782 120.570 -0.128 0.000 2.312 93 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 93 I C -0.150 175.904 176.117 -0.104 0.000 1.008 93 I CA -0.291 60.961 61.300 -0.079 0.000 1.226 93 I CB 0.655 38.638 38.000 -0.028 0.000 1.371 93 I HN 0.729 nan 8.210 nan 0.000 0.468 94 N N 4.266 122.905 118.700 -0.103 0.000 2.513 94 N HA 0.088 4.828 4.740 -0.000 0.000 0.274 94 N C 0.010 175.476 175.510 -0.073 0.000 1.189 94 N CA -0.357 52.632 53.050 -0.102 0.000 0.975 94 N CB 0.406 38.830 38.487 -0.105 0.000 1.157 94 N HN 0.556 nan 8.380 nan 0.000 0.465 95 D N -0.301 120.058 120.400 -0.068 0.000 2.708 95 D HA -0.204 4.435 4.640 -0.000 0.000 0.236 95 D C -1.500 174.776 176.300 -0.039 0.000 1.146 95 D CA 0.850 54.820 54.000 -0.051 0.000 0.662 95 D CB -0.846 39.925 40.800 -0.048 0.000 1.059 95 D HN 0.605 nan 8.370 nan 0.000 0.428 96 A N 0.224 123.021 122.820 -0.038 0.000 2.486 96 A HA 0.508 4.828 4.320 -0.000 0.000 0.300 96 A C -0.320 177.254 177.584 -0.017 0.000 1.048 96 A CA -0.519 51.503 52.037 -0.024 0.000 0.696 96 A CB 1.600 20.586 19.000 -0.023 0.000 1.278 96 A HN 0.024 nan 8.150 nan 0.000 0.405 97 D N 2.267 122.664 120.400 -0.005 0.000 2.934 97 D HA 0.232 4.871 4.640 -0.000 0.000 0.237 97 D C 0.480 176.790 176.300 0.017 0.000 1.158 97 D CA -0.037 53.965 54.000 0.003 0.000 0.971 97 D CB -0.781 40.023 40.800 0.006 0.000 1.123 97 D HN 0.535 nan 8.370 nan 0.000 0.467 98 I N -2.780 117.801 120.570 0.018 0.000 2.834 98 I HA 0.332 4.502 4.170 -0.000 0.000 0.305 98 I C 0.479 176.635 176.117 0.066 0.000 1.008 98 I CA -0.525 60.802 61.300 0.045 0.000 1.273 98 I CB 1.288 39.317 38.000 0.048 0.000 1.432 98 I HN -0.198 nan 8.210 nan 0.000 0.557 99 D N 1.824 122.291 120.400 0.111 0.000 2.338 99 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 99 D C -0.404 176.049 176.300 0.255 0.000 0.997 99 D CA 1.248 55.339 54.000 0.151 0.000 0.880 99 D CB 0.768 41.656 40.800 0.146 0.000 0.980 99 D HN 0.472 nan 8.370 nan 0.000 0.509 100 F N -0.307 119.685 119.950 0.070 0.000 2.741 100 F HA 0.344 4.871 4.527 -0.001 0.000 0.311 100 F C -2.052 173.844 175.800 0.161 0.000 1.149 100 F CA -1.190 56.864 58.000 0.091 0.000 0.930 100 F CB 1.789 40.827 39.000 0.064 0.000 1.312 100 F HN -0.278 nan 8.300 nan 0.000 0.450 101 Y N 5.187 125.426 120.300 -0.102 0.000 2.470 101 Y HA 0.747 5.297 4.550 -0.001 0.000 0.341 101 Y C -1.993 173.920 175.900 0.022 0.000 1.021 101 Y CA -1.454 56.638 58.100 -0.014 0.000 1.025 101 Y CB 1.529 39.914 38.460 -0.123 0.000 1.266 101 Y HN 0.667 nan 8.280 nan 0.000 0.448 102 I N 4.989 125.304 120.570 -0.425 0.000 2.619 102 I HA 0.718 4.887 4.170 -0.000 0.000 0.292 102 I C -1.180 174.452 176.117 -0.809 0.000 1.100 102 I CA -0.079 60.907 61.300 -0.524 0.000 1.043 102 I CB 1.761 39.666 38.000 -0.159 0.000 1.239 102 I HN 0.717 nan 8.210 nan 0.000 0.420 103 S N 4.578 119.843 115.700 -0.725 0.000 2.703 103 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 103 S C -1.181 173.188 174.600 -0.385 0.000 1.178 103 S CA -0.512 57.401 58.200 -0.478 0.000 0.838 103 S CB 0.801 63.738 63.200 -0.437 0.000 1.178 103 S HN 0.418 nan 8.310 nan 0.000 0.494 104 F N 1.817 121.689 119.950 -0.131 0.000 2.368 104 F HA 0.327 4.854 4.527 -0.000 0.000 0.308 104 F C 1.011 176.800 175.800 -0.019 0.000 1.198 104 F CA -0.128 57.829 58.000 -0.071 0.000 1.130 104 F CB 0.371 39.343 39.000 -0.046 0.000 1.300 104 F HN 0.488 nan 8.300 nan 0.000 0.537 105 D N 1.364 121.883 120.400 0.198 0.000 2.441 105 D HA -0.011 4.628 4.640 -0.000 0.000 0.243 105 D C 0.664 177.086 176.300 0.203 0.000 1.257 105 D CA 0.249 54.336 54.000 0.146 0.000 1.027 105 D CB -0.245 40.617 40.800 0.102 0.000 1.084 105 D HN 0.335 nan 8.370 nan 0.000 0.514 106 N N 2.637 121.462 118.700 0.209 0.000 2.244 106 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 106 N C 1.242 176.914 175.510 0.270 0.000 1.016 106 N CA 0.639 53.855 53.050 0.278 0.000 0.866 106 N CB 0.202 38.720 38.487 0.052 0.000 0.980 106 N HN 0.607 nan 8.380 nan 0.000 0.430 107 E N 0.854 121.147 120.200 0.155 0.000 2.077 107 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 107 E C 1.817 178.513 176.600 0.159 0.000 0.989 107 E CA 0.980 57.468 56.400 0.145 0.000 0.800 107 E CB 0.034 29.788 29.700 0.089 0.000 0.746 107 E HN 0.121 nan 8.360 nan 0.000 0.452 108 K N 1.133 121.616 120.400 0.139 0.000 2.063 108 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 108 K C 1.895 178.568 176.600 0.121 0.000 1.048 108 K CA 1.111 57.465 56.287 0.113 0.000 0.928 108 K CB -0.572 31.984 32.500 0.093 0.000 0.713 108 K HN -0.047 nan 8.250 nan 0.000 0.442 109 V N 0.613 120.627 119.914 0.167 0.000 2.282 109 V HA -0.264 3.855 4.120 -0.000 0.000 0.249 109 V C 2.333 178.489 176.094 0.104 0.000 1.057 109 V CA 2.292 64.661 62.300 0.115 0.000 1.032 109 V CB -1.263 30.646 31.823 0.144 0.000 0.645 109 V HN 0.634 nan 8.190 nan 0.000 0.447 110 G N -0.950 107.985 108.800 0.226 0.000 2.421 110 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 110 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 110 G C 1.439 176.404 174.900 0.108 0.000 1.171 110 G CA 0.877 46.092 45.100 0.190 0.000 0.775 110 G HN 0.578 nan 8.290 nan 0.000 0.543 111 E N 0.106 120.366 120.200 0.101 0.000 2.070 111 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 111 E C 2.590 179.219 176.600 0.049 0.000 1.004 111 E CA 0.818 57.260 56.400 0.070 0.000 0.805 111 E CB -0.239 29.501 29.700 0.067 0.000 0.744 111 E HN 0.410 nan 8.360 nan 0.000 0.451 112 L N 0.743 121.992 121.223 0.043 0.000 2.046 112 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 112 L C 2.611 179.488 176.870 0.012 0.000 1.077 112 L CA 1.257 56.111 54.840 0.023 0.000 0.747 112 L CB -0.423 41.643 42.059 0.012 0.000 0.896 112 L HN 0.152 nan 8.230 nan 0.000 0.432 113 Q N -0.142 119.662 119.800 0.008 0.000 2.030 113 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 113 Q C 2.455 178.467 176.000 0.020 0.000 0.986 113 Q CA 1.854 57.658 55.803 0.001 0.000 0.843 113 Q CB -0.345 28.388 28.738 -0.008 0.000 0.904 113 Q HN 0.567 nan 8.270 nan 0.000 0.420 114 A N 1.081 123.922 122.820 0.034 0.000 1.898 114 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 114 A C 2.047 179.637 177.584 0.010 0.000 1.181 114 A CA 1.678 53.739 52.037 0.039 0.000 0.620 114 A CB -0.380 18.637 19.000 0.029 0.000 0.819 114 A HN 0.089 nan 8.150 nan 0.000 0.442 115 K N 0.438 120.841 120.400 0.006 0.000 2.063 115 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 115 K C 1.935 178.535 176.600 -0.000 0.000 1.048 115 K CA 1.750 58.036 56.287 -0.002 0.000 0.928 115 K CB -0.711 31.801 32.500 0.019 0.000 0.713 115 K HN 0.341 nan 8.250 nan 0.000 0.442 116 A N 0.229 123.053 122.820 0.007 0.000 2.019 116 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 116 A C 2.154 179.741 177.584 0.006 0.000 1.164 116 A CA 1.389 53.429 52.037 0.006 0.000 0.644 116 A CB -0.498 18.503 19.000 0.002 0.000 0.805 116 A HN 0.306 nan 8.150 nan 0.000 0.449 117 L N -0.237 120.996 121.223 0.017 0.000 2.095 117 L HA -0.087 4.252 4.340 -0.000 0.000 0.204 117 L C 2.615 179.528 176.870 0.072 0.000 1.080 117 L CA 1.218 56.081 54.840 0.037 0.000 0.759 117 L CB -0.715 41.378 42.059 0.056 0.000 0.914 117 L HN 0.383 nan 8.230 nan 0.000 0.439 118 V N -3.200 116.715 119.914 0.002 0.000 2.626 118 V HA -0.197 3.922 4.120 -0.000 0.000 0.252 118 V C 1.856 177.921 176.094 -0.049 0.000 1.067 118 V CA 1.696 63.911 62.300 -0.143 0.000 1.081 118 V CB -0.678 30.796 31.823 -0.581 0.000 0.686 118 V HN 0.320 nan 8.190 nan 0.000 0.468 119 D N 1.468 121.863 120.400 -0.008 0.000 2.144 119 D HA -0.100 4.539 4.640 -0.000 0.000 0.199 119 D C 1.986 178.304 176.300 0.030 0.000 0.984 119 D CA 2.347 56.360 54.000 0.022 0.000 0.834 119 D CB -0.084 40.729 40.800 0.021 0.000 0.955 119 D HN 0.787 nan 8.370 nan 0.000 0.465 120 I N -2.990 117.595 120.570 0.026 0.000 4.035 120 I HA 0.107 4.276 4.170 -0.000 0.000 0.321 120 I C 0.049 176.190 176.117 0.040 0.000 1.289 120 I CA 0.053 61.370 61.300 0.027 0.000 1.236 120 I CB 0.840 38.848 38.000 0.013 0.000 1.076 120 I HN -0.324 nan 8.210 nan 0.000 0.418 121 V N 3.698 123.650 119.914 0.064 0.000 2.462 121 V HA 0.327 4.447 4.120 -0.000 0.000 0.257 121 V C -1.864 174.315 176.094 0.142 0.000 0.944 121 V CA -0.673 61.692 62.300 0.108 0.000 0.903 121 V CB 0.690 32.575 31.823 0.103 0.000 1.128 121 V HN 0.086 nan 8.190 nan 0.000 0.486 122 P HA 0.012 nan 4.420 nan 0.000 0.231 122 P C 0.264 177.652 177.300 0.146 0.000 1.168 122 P CA 0.773 63.937 63.100 0.108 0.000 0.779 122 P CB 0.629 32.436 31.700 0.178 0.000 0.844 123 Q N -0.456 119.422 119.800 0.130 0.000 2.323 123 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 123 Q C -0.053 176.031 176.000 0.139 0.000 1.048 123 Q CA -0.620 55.253 55.803 0.117 0.000 0.792 123 Q CB 2.733 31.525 28.738 0.089 0.000 1.280 123 Q HN 0.080 nan 8.270 nan 0.000 0.441 124 G N 1.734 110.622 108.800 0.147 0.000 2.352 124 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.283 124 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.283 124 G C -1.733 173.297 174.900 0.216 0.000 1.308 124 G CA -0.996 44.205 45.100 0.169 0.000 0.892 124 G HN 0.443 nan 8.290 nan 0.000 0.504 125 N N 0.306 119.124 118.700 0.196 0.000 2.422 125 N HA 0.546 5.286 4.740 -0.000 0.000 0.266 125 N C -1.461 174.205 175.510 0.261 0.000 1.007 125 N CA -0.046 53.122 53.050 0.197 0.000 0.941 125 N CB 1.128 39.680 38.487 0.109 0.000 1.115 125 N HN 0.352 nan 8.380 nan 0.000 0.492 126 Y N 1.270 121.595 120.300 0.041 0.000 2.360 126 Y HA 0.407 4.957 4.550 -0.000 0.000 0.337 126 Y C -0.302 175.654 175.900 0.093 0.000 1.039 126 Y CA -1.070 57.055 58.100 0.042 0.000 1.109 126 Y CB 1.050 39.505 38.460 -0.009 0.000 1.201 126 Y HN 0.381 nan 8.280 nan 0.000 0.458 127 F N 4.369 124.323 119.950 0.007 0.000 2.458 127 F HA 0.610 5.137 4.527 -0.000 0.000 0.336 127 F C -1.313 174.468 175.800 -0.031 0.000 1.114 127 F CA -1.142 56.848 58.000 -0.017 0.000 0.987 127 F CB 0.790 39.761 39.000 -0.048 0.000 1.130 127 F HN 0.296 nan 8.300 nan 0.000 0.458 128 L N 7.842 128.532 121.223 -0.888 0.000 2.259 128 L HA 0.401 4.740 4.340 -0.000 0.000 0.288 128 L C -0.229 176.132 176.870 -0.850 0.000 1.051 128 L CA -0.297 54.151 54.840 -0.653 0.000 0.824 128 L CB 1.043 42.808 42.059 -0.490 0.000 1.206 128 L HN 0.674 nan 8.230 nan 0.000 0.429 129 M N 3.719 123.075 119.600 -0.407 0.000 2.152 129 M HA 0.418 4.898 4.480 -0.000 0.000 0.354 129 M C 0.394 176.606 176.300 -0.146 0.000 1.173 129 M CA -0.330 54.857 55.300 -0.188 0.000 1.110 129 M CB 0.662 33.344 32.600 0.137 0.000 1.366 129 M HN 0.590 nan 8.290 nan 0.000 0.415 130 G N 2.463 111.090 108.800 -0.288 0.000 2.621 130 G HA2 0.565 4.524 3.960 -0.000 0.000 0.271 130 G HA3 0.565 4.524 3.960 -0.000 0.000 0.271 130 G C 0.173 175.048 174.900 -0.040 0.000 1.236 130 G CA -0.383 44.653 45.100 -0.106 0.000 0.958 130 G HN 0.809 nan 8.290 nan 0.000 0.512 131 G N -1.150 107.524 108.800 -0.210 0.000 2.582 131 G HA2 0.390 4.350 3.960 -0.000 0.000 0.232 131 G HA3 0.390 4.350 3.960 -0.000 0.000 0.232 131 G C 0.547 174.969 174.900 -0.797 0.000 1.458 131 G CA 0.450 44.693 45.100 -1.429 0.000 1.062 131 G HN 0.967 nan 8.290 nan 0.000 0.566 132 S N 0.831 115.802 115.700 -1.215 0.000 2.546 132 S HA 0.155 4.625 4.470 -0.000 0.000 0.290 132 S C -0.845 173.516 174.600 -0.398 0.000 1.290 132 S CA -0.673 57.223 58.200 -0.507 0.000 1.069 132 S CB 1.074 64.105 63.200 -0.281 0.000 0.846 132 S HN 0.286 nan 8.310 nan 0.000 0.495 133 P HA -0.014 nan 4.420 nan 0.000 0.230 133 P C 0.923 177.923 177.300 -0.501 0.000 1.158 133 P CA 0.723 63.446 63.100 -0.629 0.000 0.769 133 P CB -0.296 31.140 31.700 -0.440 0.000 0.807 134 V N -3.922 115.768 119.914 -0.374 0.000 3.376 134 V HA 0.315 4.435 4.120 -0.000 0.000 0.313 134 V C 0.156 176.075 176.094 -0.292 0.000 1.393 134 V CA -0.326 61.764 62.300 -0.351 0.000 1.125 134 V CB -0.655 30.923 31.823 -0.408 0.000 1.037 134 V HN -0.143 nan 8.190 nan 0.000 0.440 135 D N 1.122 121.395 120.400 -0.211 0.000 2.373 135 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 135 D C 1.048 177.296 176.300 -0.085 0.000 1.091 135 D CA -0.153 53.826 54.000 -0.035 0.000 0.840 135 D CB 1.385 42.346 40.800 0.269 0.000 1.060 135 D HN 0.148 nan 8.370 nan 0.000 0.502 136 N N 3.761 122.399 118.700 -0.102 0.000 2.132 136 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 136 N C 1.036 176.455 175.510 -0.151 0.000 1.015 136 N CA 1.450 54.417 53.050 -0.138 0.000 0.864 136 N CB 0.068 38.471 38.487 -0.138 0.000 1.006 136 N HN 0.341 nan 8.380 nan 0.000 0.430 137 N N 0.102 118.729 118.700 -0.121 0.000 2.166 137 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 137 N C 1.530 176.661 175.510 -0.631 0.000 1.019 137 N CA 1.172 53.981 53.050 -0.403 0.000 0.856 137 N CB -0.728 37.594 38.487 -0.275 0.000 0.993 137 N HN 0.408 nan 8.380 nan 0.000 0.426 138 A N 1.466 124.259 122.820 -0.045 0.000 1.917 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 138 A C 2.096 179.791 177.584 0.186 0.000 1.182 138 A CA 1.728 53.910 52.037 0.242 0.000 0.633 138 A CB -0.445 18.602 19.000 0.078 0.000 0.819 138 A HN 0.339 nan 8.150 nan 0.000 0.448 139 K N -0.324 120.052 120.400 -0.040 0.000 2.097 139 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 139 K C 1.834 178.456 176.600 0.038 0.000 1.050 139 K CA 1.353 57.659 56.287 0.032 0.000 0.938 139 K CB -0.399 32.048 32.500 -0.089 0.000 0.718 139 K HN 0.485 nan 8.250 nan 0.000 0.442 140 L N 0.020 121.179 121.223 -0.107 0.000 2.046 140 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 140 L C 2.235 179.129 176.870 0.039 0.000 1.077 140 L CA 1.051 55.835 54.840 -0.093 0.000 0.747 140 L CB -0.558 41.390 42.059 -0.185 0.000 0.896 140 L HN 0.044 nan 8.230 nan 0.000 0.432 141 F N 0.388 120.443 119.950 0.176 0.000 2.069 141 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 141 F C 2.810 178.695 175.800 0.141 0.000 1.113 141 F CA 1.319 59.421 58.000 0.169 0.000 1.214 141 F CB -1.055 38.084 39.000 0.232 0.000 0.978 141 F HN -0.027 nan 8.300 nan 0.000 0.474 142 R N 1.057 121.767 120.500 0.351 0.000 2.096 142 R HA -0.169 4.170 4.340 -0.000 0.000 0.240 142 R C 2.203 178.592 176.300 0.149 0.000 1.139 142 R CA 1.784 58.016 56.100 0.220 0.000 0.952 142 R CB -1.190 29.277 30.300 0.279 0.000 0.854 142 R HN 0.234 nan 8.270 nan 0.000 0.436 143 A N -0.501 122.402 122.820 0.138 0.000 1.865 143 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 143 A C 2.453 180.093 177.584 0.094 0.000 1.191 143 A CA 1.999 54.092 52.037 0.094 0.000 0.623 143 A CB -1.606 17.435 19.000 0.070 0.000 0.826 143 A HN 0.554 nan 8.150 nan 0.000 0.444 144 G N -1.031 107.843 108.800 0.124 0.000 2.446 144 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.217 144 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.217 144 G C 1.602 176.561 174.900 0.099 0.000 1.168 144 G CA 1.154 46.325 45.100 0.119 0.000 0.771 144 G HN 0.651 nan 8.290 nan 0.000 0.551 145 Q N -0.713 119.153 119.800 0.111 0.000 2.061 145 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 145 Q C 2.667 178.694 176.000 0.046 0.000 0.984 145 Q CA 1.486 57.335 55.803 0.076 0.000 0.846 145 Q CB -0.206 28.578 28.738 0.076 0.000 0.902 145 Q HN 0.336 nan 8.270 nan 0.000 0.421 146 M N 0.219 119.846 119.600 0.045 0.000 2.349 146 M HA -0.060 4.419 4.480 -0.000 0.000 0.266 146 M C 1.927 178.247 176.300 0.035 0.000 1.076 146 M CA 1.172 56.488 55.300 0.026 0.000 1.126 146 M CB -0.661 31.953 32.600 0.022 0.000 1.392 146 M HN 0.092 nan 8.290 nan 0.000 0.440 147 K N 0.515 120.942 120.400 0.046 0.000 2.074 147 K HA -0.133 4.186 4.320 -0.000 0.000 0.209 147 K C 1.768 178.402 176.600 0.056 0.000 1.048 147 K CA 1.480 57.796 56.287 0.047 0.000 0.926 147 K CB 0.083 32.613 32.500 0.050 0.000 0.713 147 K HN 0.142 nan 8.250 nan 0.000 0.444 148 V N 1.048 120.994 119.914 0.053 0.000 2.407 148 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 148 V C 2.167 178.302 176.094 0.069 0.000 1.041 148 V CA 1.378 63.715 62.300 0.062 0.000 1.040 148 V CB -0.256 31.585 31.823 0.029 0.000 0.671 148 V HN 0.309 nan 8.190 nan 0.000 0.455 149 L N -0.168 121.063 121.223 0.013 0.000 2.179 149 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 149 L C 2.509 179.414 176.870 0.058 0.000 1.096 149 L CA 1.320 56.140 54.840 -0.034 0.000 0.779 149 L CB -0.550 41.447 42.059 -0.103 0.000 0.922 149 L HN 0.303 nan 8.230 nan 0.000 0.443 150 K N 0.764 121.195 120.400 0.052 0.000 2.044 150 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 150 K C -0.491 176.136 176.600 0.045 0.000 1.049 150 K CA 1.688 57.996 56.287 0.036 0.000 0.927 150 K CB -0.803 31.711 32.500 0.024 0.000 0.713 150 K HN 0.134 nan 8.250 nan 0.000 0.443 151 P HA -0.165 nan 4.420 nan 0.000 0.216 151 P C 0.611 177.870 177.300 -0.069 0.000 1.150 151 P CA 1.431 64.516 63.100 -0.026 0.000 0.843 151 P CB -0.108 31.550 31.700 -0.071 0.000 0.787 152 Y N -1.412 118.843 120.300 -0.074 0.000 2.352 152 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 152 Y C 2.311 178.151 175.900 -0.099 0.000 1.136 152 Y CA 0.506 58.549 58.100 -0.095 0.000 1.227 152 Y CB -0.936 37.434 38.460 -0.150 0.000 0.991 152 Y HN -0.222 nan 8.280 nan 0.000 0.545 153 V N -0.322 119.625 119.914 0.055 0.000 2.407 153 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 153 V C 1.648 177.740 176.094 -0.004 0.000 1.041 153 V CA 1.777 64.079 62.300 0.002 0.000 1.040 153 V CB -0.440 31.374 31.823 -0.015 0.000 0.671 153 V HN 0.304 nan 8.190 nan 0.000 0.455 154 D N 0.767 121.162 120.400 -0.008 0.000 2.149 154 D HA -0.134 4.505 4.640 -0.000 0.000 0.198 154 D C 2.331 178.614 176.300 -0.027 0.000 0.990 154 D CA 1.902 55.891 54.000 -0.018 0.000 0.839 154 D CB -0.217 40.569 40.800 -0.023 0.000 0.948 154 D HN 0.595 nan 8.370 nan 0.000 0.460 155 S N -1.354 114.320 115.700 -0.043 0.000 2.558 155 S HA 0.244 4.714 4.470 -0.000 0.000 0.217 155 S C 1.755 176.337 174.600 -0.029 0.000 0.975 155 S CA 0.804 58.973 58.200 -0.052 0.000 0.912 155 S CB 0.465 63.606 63.200 -0.098 0.000 0.776 155 S HN 0.324 nan 8.310 nan 0.000 0.526 156 G N 1.676 110.468 108.800 -0.013 0.000 2.176 156 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 156 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 156 G C 0.886 175.794 174.900 0.013 0.000 0.979 156 G CA 0.496 45.596 45.100 0.000 0.000 0.641 156 G HN 0.527 nan 8.290 nan 0.000 0.530 157 K N -0.470 119.942 120.400 0.020 0.000 2.057 157 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 157 K C 1.112 177.745 176.600 0.055 0.000 1.049 157 K CA 1.092 57.412 56.287 0.054 0.000 0.931 157 K CB 0.156 32.717 32.500 0.102 0.000 0.714 157 K HN 0.498 nan 8.250 nan 0.000 0.440 158 I N 1.090 121.676 120.570 0.026 0.000 2.474 158 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 158 I C -0.277 175.825 176.117 -0.025 0.000 1.005 158 I CA -0.842 60.427 61.300 -0.052 0.000 1.113 158 I CB 1.813 39.638 38.000 -0.292 0.000 1.289 158 I HN -0.119 nan 8.210 nan 0.000 0.436 159 K N 5.680 126.093 120.400 0.021 0.000 2.274 159 K HA 0.423 4.743 4.320 -0.000 0.000 0.262 159 K C -1.212 175.426 176.600 0.065 0.000 0.961 159 K CA -0.616 55.692 56.287 0.036 0.000 0.833 159 K CB 1.999 34.529 32.500 0.050 0.000 1.102 159 K HN 0.312 nan 8.250 nan 0.000 0.436 160 V N 5.540 125.475 119.914 0.036 0.000 2.387 160 V HA 0.024 4.143 4.120 -0.000 0.000 0.260 160 V C 1.281 177.411 176.094 0.060 0.000 1.054 160 V CA -0.232 62.096 62.300 0.047 0.000 0.967 160 V CB 0.725 32.542 31.823 -0.010 0.000 1.036 160 V HN 0.595 nan 8.190 nan 0.000 0.481 161 V N 2.134 122.115 119.914 0.113 0.000 3.633 161 V HA 0.716 4.836 4.120 -0.000 0.000 0.283 161 V C 0.739 176.943 176.094 0.184 0.000 1.305 161 V CA 0.536 62.912 62.300 0.126 0.000 1.153 161 V CB -0.404 31.494 31.823 0.125 0.000 0.950 161 V HN 0.948 nan 8.190 nan 0.000 0.432 162 G N 0.490 109.382 108.800 0.153 0.000 2.402 162 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 162 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 162 G C -2.257 172.423 174.900 -0.366 0.000 1.615 162 G CA -0.079 45.122 45.100 0.168 0.000 0.889 162 G HN 0.517 nan 8.290 nan 0.000 0.647 163 D N 0.528 120.704 120.400 -0.373 0.000 2.970 163 D HA 0.561 5.201 4.640 -0.000 0.000 0.230 163 D C -1.200 174.838 176.300 -0.436 0.000 1.276 163 D CA -0.599 53.018 54.000 -0.639 0.000 0.910 163 D CB 2.393 42.899 40.800 -0.489 0.000 1.590 163 D HN 0.267 nan 8.370 nan 0.000 0.551 164 Q N 1.576 121.077 119.800 -0.498 0.000 2.345 164 Q HA 0.291 4.631 4.340 -0.000 0.000 0.275 164 Q C -1.302 174.488 176.000 -0.350 0.000 1.063 164 Q CA -0.479 55.182 55.803 -0.237 0.000 0.819 164 Q CB 2.334 31.135 28.738 0.105 0.000 1.356 164 Q HN 0.548 nan 8.270 nan 0.000 0.418 165 W N 1.094 122.359 121.300 -0.058 0.000 2.313 165 W HA 0.463 5.123 4.660 -0.001 0.000 0.328 165 W C 0.175 176.638 176.519 -0.092 0.000 1.197 165 W CA -0.619 56.661 57.345 -0.108 0.000 1.235 165 W CB 0.894 30.285 29.460 -0.117 0.000 1.158 165 W HN 0.165 nan 8.180 nan 0.000 0.578 166 V N 3.912 123.875 119.914 0.083 0.000 2.333 166 V HA 0.052 4.172 4.120 -0.000 0.000 0.274 166 V C -0.104 175.986 176.094 -0.008 0.000 1.028 166 V CA -0.871 61.450 62.300 0.034 0.000 0.851 166 V CB 0.290 32.133 31.823 0.033 0.000 1.000 166 V HN 0.394 nan 8.190 nan 0.000 0.456 167 D N 4.100 124.534 120.400 0.057 0.000 2.493 167 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 167 D C 1.380 177.754 176.300 0.122 0.000 1.142 167 D CA 1.691 55.736 54.000 0.074 0.000 0.872 167 D CB 1.133 41.990 40.800 0.094 0.000 1.173 167 D HN 0.945 nan 8.370 nan 0.000 0.467 168 G N 2.413 111.327 108.800 0.188 0.000 2.186 168 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 168 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 168 G C 0.489 175.653 174.900 0.439 0.000 0.982 168 G CA 0.391 45.685 45.100 0.324 0.000 0.670 168 G HN 0.702 nan 8.290 nan 0.000 0.533 169 W N -2.967 118.461 121.300 0.214 0.000 4.849 169 W HA -0.130 4.530 4.660 -0.001 0.000 0.358 169 W C 0.575 177.189 176.519 0.158 0.000 1.331 169 W CA 0.133 57.596 57.345 0.197 0.000 0.844 169 W CB -1.664 27.933 29.460 0.228 0.000 2.434 169 W HN 0.369 nan 8.180 nan 0.000 1.458 170 L N 1.456 122.855 121.223 0.294 0.000 2.290 170 L HA 0.260 4.599 4.340 -0.000 0.000 0.284 170 L C -0.596 176.376 176.870 0.170 0.000 1.078 170 L CA -2.094 52.875 54.840 0.214 0.000 0.815 170 L CB 0.537 42.692 42.059 0.161 0.000 1.162 170 L HN -0.345 nan 8.230 nan 0.000 0.435 171 P HA -0.183 nan 4.420 nan 0.000 0.216 171 P C 1.152 178.504 177.300 0.086 0.000 1.153 171 P CA 1.244 64.411 63.100 0.112 0.000 0.858 171 P CB 0.397 32.150 31.700 0.089 0.000 0.789 172 E N -0.920 119.327 120.200 0.078 0.000 2.085 172 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 172 E C 1.848 178.484 176.600 0.060 0.000 0.994 172 E CA 1.190 57.626 56.400 0.060 0.000 0.801 172 E CB -0.427 29.306 29.700 0.055 0.000 0.743 172 E HN 0.226 nan 8.360 nan 0.000 0.453 173 N N 0.180 118.927 118.700 0.077 0.000 2.188 173 N HA -0.104 4.635 4.740 -0.000 0.000 0.184 173 N C 1.549 177.104 175.510 0.075 0.000 1.018 173 N CA 1.222 54.317 53.050 0.076 0.000 0.858 173 N CB -0.327 38.214 38.487 0.090 0.000 0.989 173 N HN 0.149 nan 8.380 nan 0.000 0.426 174 A N 1.156 124.030 122.820 0.089 0.000 1.930 174 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 174 A C 2.274 179.889 177.584 0.052 0.000 1.175 174 A CA 0.736 52.826 52.037 0.088 0.000 0.627 174 A CB -0.674 18.393 19.000 0.111 0.000 0.815 174 A HN 0.304 nan 8.150 nan 0.000 0.443 175 L N -0.713 120.534 121.223 0.041 0.000 2.017 175 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 175 L C 2.483 179.351 176.870 -0.002 0.000 1.073 175 L CA 2.481 57.331 54.840 0.015 0.000 0.745 175 L CB -0.263 41.806 42.059 0.017 0.000 0.894 175 L HN 0.379 nan 8.230 nan 0.000 0.432 176 K N 0.469 120.875 120.400 0.010 0.000 2.026 176 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 176 K C 1.835 178.426 176.600 -0.015 0.000 1.048 176 K CA 1.924 58.211 56.287 0.001 0.000 0.929 176 K CB -0.420 32.090 32.500 0.016 0.000 0.713 176 K HN 0.410 nan 8.250 nan 0.000 0.439 177 I N 0.130 120.702 120.570 0.003 0.000 2.163 177 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 177 I C 2.391 178.431 176.117 -0.128 0.000 1.085 177 I CA 1.409 62.705 61.300 -0.007 0.000 1.347 177 I CB -0.204 37.845 38.000 0.081 0.000 1.044 177 I HN 0.285 nan 8.210 nan 0.000 0.408 178 M N 0.566 120.089 119.600 -0.129 0.000 2.175 178 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 178 M C 2.081 178.260 176.300 -0.201 0.000 1.063 178 M CA 1.752 56.913 55.300 -0.231 0.000 1.119 178 M CB -0.368 32.154 32.600 -0.130 0.000 1.377 178 M HN 0.129 nan 8.290 nan 0.000 0.415 179 E N -0.408 119.721 120.200 -0.117 0.000 2.058 179 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 179 E C 1.620 178.159 176.600 -0.101 0.000 0.997 179 E CA 1.692 58.039 56.400 -0.089 0.000 0.801 179 E CB -0.013 29.656 29.700 -0.052 0.000 0.746 179 E HN 0.532 nan 8.360 nan 0.000 0.450 180 N N 0.355 118.995 118.700 -0.100 0.000 2.142 180 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 180 N C 1.643 177.076 175.510 -0.128 0.000 1.023 180 N CA 1.339 54.337 53.050 -0.086 0.000 0.852 180 N CB -0.604 37.852 38.487 -0.053 0.000 0.998 180 N HN 0.242 nan 8.380 nan 0.000 0.424 181 A N 1.337 124.014 122.820 -0.238 0.000 1.908 181 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 181 A C 2.392 179.832 177.584 -0.241 0.000 1.181 181 A CA 1.024 52.853 52.037 -0.346 0.000 0.627 181 A CB -0.806 17.653 19.000 -0.903 0.000 0.818 181 A HN 0.217 nan 8.150 nan 0.000 0.445 182 L N -0.969 120.125 121.223 -0.215 0.000 2.017 182 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 182 L C 2.864 179.680 176.870 -0.089 0.000 1.073 182 L CA 1.819 56.576 54.840 -0.139 0.000 0.745 182 L CB -0.907 41.080 42.059 -0.119 0.000 0.894 182 L HN 0.357 nan 8.230 nan 0.000 0.432 183 T N -0.073 114.433 114.554 -0.079 0.000 2.652 183 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 183 T C 1.956 176.631 174.700 -0.042 0.000 1.039 183 T CA 1.499 63.568 62.100 -0.052 0.000 1.153 183 T CB -0.334 68.508 68.868 -0.043 0.000 0.863 183 T HN 0.457 nan 8.240 nan 0.000 0.428 184 A N 1.545 124.337 122.820 -0.047 0.000 2.024 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 184 A C 1.816 179.388 177.584 -0.020 0.000 1.164 184 A CA 1.702 53.723 52.037 -0.028 0.000 0.643 184 A CB -0.529 18.457 19.000 -0.022 0.000 0.806 184 A HN 0.582 nan 8.150 nan 0.000 0.451 185 N N -0.258 118.423 118.700 -0.032 0.000 2.204 185 N HA 0.100 4.840 4.740 -0.000 0.000 0.219 185 N C -0.408 175.092 175.510 -0.017 0.000 1.151 185 N CA -0.077 52.963 53.050 -0.017 0.000 0.867 185 N CB 0.291 38.769 38.487 -0.015 0.000 1.043 185 N HN 0.314 nan 8.380 nan 0.000 0.516 186 N N 1.845 120.532 118.700 -0.022 0.000 2.727 186 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 186 N C -0.744 174.753 175.510 -0.023 0.000 1.048 186 N CA 0.652 53.690 53.050 -0.020 0.000 0.714 186 N CB -1.008 37.473 38.487 -0.011 0.000 0.959 186 N HN 0.348 nan 8.380 nan 0.000 0.544 187 N N -1.535 117.143 118.700 -0.035 0.000 2.800 187 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 187 N C -0.432 175.061 175.510 -0.029 0.000 1.078 187 N CA 1.113 54.139 53.050 -0.039 0.000 0.804 187 N CB -1.008 37.460 38.487 -0.033 0.000 1.135 187 N HN 0.583 nan 8.380 nan 0.000 0.565 188 K N 0.622 121.010 120.400 -0.020 0.000 2.535 188 K HA 0.383 4.703 4.320 -0.000 0.000 0.242 188 K C -0.157 176.444 176.600 0.002 0.000 1.210 188 K CA 0.163 56.447 56.287 -0.005 0.000 1.178 188 K CB 0.303 32.806 32.500 0.005 0.000 1.778 188 K HN 0.250 nan 8.250 nan 0.000 0.372 189 I N 0.489 121.051 120.570 -0.013 0.000 2.499 189 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 189 I C 0.231 176.329 176.117 -0.032 0.000 1.048 189 I CA -0.536 60.757 61.300 -0.011 0.000 1.062 189 I CB 2.066 40.044 38.000 -0.037 0.000 1.238 189 I HN 0.284 nan 8.210 nan 0.000 0.426 190 D N 4.421 124.799 120.400 -0.036 0.000 2.338 190 D HA 0.242 4.881 4.640 -0.000 0.000 0.208 190 D C 0.430 176.624 176.300 -0.176 0.000 0.997 190 D CA 0.562 54.524 54.000 -0.064 0.000 0.880 190 D CB 1.177 41.979 40.800 0.003 0.000 0.980 190 D HN 0.535 nan 8.370 nan 0.000 0.509 191 A N 0.550 123.168 122.820 -0.335 0.000 2.520 191 A HA 0.550 4.869 4.320 -0.000 0.000 0.298 191 A C -1.173 176.179 177.584 -0.387 0.000 1.051 191 A CA -0.525 51.199 52.037 -0.522 0.000 0.690 191 A CB 2.061 20.387 19.000 -1.123 0.000 1.281 191 A HN -0.098 nan 8.150 nan 0.000 0.402 192 V N 2.331 122.114 119.914 -0.219 0.000 2.378 192 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 192 V C -0.123 175.939 176.094 -0.053 0.000 1.016 192 V CA -0.440 61.831 62.300 -0.048 0.000 0.840 192 V CB 1.605 33.445 31.823 0.028 0.000 0.994 192 V HN 0.678 nan 8.190 nan 0.000 0.431 193 V N 5.030 124.930 119.914 -0.024 0.000 2.056 193 V HA 0.362 4.482 4.120 -0.000 0.000 0.267 193 V C 1.025 177.121 176.094 0.004 0.000 1.535 193 V CA -0.287 62.008 62.300 -0.008 0.000 1.475 193 V CB 0.073 31.906 31.823 0.018 0.000 1.441 193 V HN 0.892 nan 8.190 nan 0.000 0.500 194 A N 1.964 124.803 122.820 0.032 0.000 2.425 194 A HA 0.428 4.748 4.320 -0.000 0.000 0.249 194 A C 1.300 178.927 177.584 0.071 0.000 1.084 194 A CA 0.044 52.121 52.037 0.067 0.000 0.781 194 A CB 0.474 19.518 19.000 0.073 0.000 1.019 194 A HN 0.544 nan 8.150 nan 0.000 0.490 195 S N 0.745 116.536 115.700 0.151 0.000 2.524 195 S HA 0.040 4.510 4.470 -0.000 0.000 0.216 195 S C 0.605 175.282 174.600 0.127 0.000 0.987 195 S CA 0.529 58.836 58.200 0.179 0.000 0.909 195 S CB -0.306 63.121 63.200 0.378 0.000 0.781 195 S HN 0.970 nan 8.310 nan 0.000 0.521 196 N N -0.249 118.569 118.700 0.196 0.000 2.934 196 N HA 0.237 4.976 4.740 -0.000 0.000 0.253 196 N C -0.767 174.757 175.510 0.023 0.000 1.466 196 N CA -0.517 52.528 53.050 -0.007 0.000 0.858 196 N CB 0.170 38.533 38.487 -0.207 0.000 1.459 196 N HN -0.349 nan 8.380 nan 0.000 0.532 197 D N 0.212 120.591 120.400 -0.036 0.000 2.117 197 D HA 0.026 4.665 4.640 -0.000 0.000 0.198 197 D C 1.725 178.042 176.300 0.030 0.000 0.982 197 D CA 2.137 56.133 54.000 -0.007 0.000 0.828 197 D CB -0.512 40.276 40.800 -0.021 0.000 0.967 197 D HN 0.681 nan 8.370 nan 0.000 0.464 198 A N 0.583 123.426 122.820 0.038 0.000 1.877 198 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 198 A C 2.368 180.024 177.584 0.121 0.000 1.186 198 A CA 2.815 54.898 52.037 0.076 0.000 0.620 198 A CB -1.134 17.923 19.000 0.094 0.000 0.822 198 A HN 0.401 nan 8.150 nan 0.000 0.443 199 T N -2.146 112.518 114.554 0.183 0.000 2.821 199 T HA 0.111 4.460 4.350 -0.000 0.000 0.267 199 T C 1.967 176.739 174.700 0.119 0.000 1.046 199 T CA 1.543 63.754 62.100 0.185 0.000 1.139 199 T CB -0.643 68.382 68.868 0.261 0.000 0.871 199 T HN 0.607 nan 8.240 nan 0.000 0.454 200 A N 1.952 124.830 122.820 0.096 0.000 1.948 200 A HA 0.152 4.472 4.320 -0.000 0.000 0.220 200 A C 2.712 180.321 177.584 0.042 0.000 1.177 200 A CA 1.857 53.928 52.037 0.057 0.000 0.636 200 A CB -1.685 17.336 19.000 0.034 0.000 0.815 200 A HN 0.633 nan 8.150 nan 0.000 0.449 201 G N -0.711 108.116 108.800 0.044 0.000 2.418 201 G HA2 0.021 3.980 3.960 -0.000 0.000 0.217 201 G HA3 0.021 3.980 3.960 -0.000 0.000 0.217 201 G C 1.524 176.445 174.900 0.034 0.000 1.158 201 G CA 1.292 46.412 45.100 0.034 0.000 0.771 201 G HN 0.711 nan 8.290 nan 0.000 0.545 202 G N 1.165 109.994 108.800 0.049 0.000 2.433 202 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 202 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 202 G C 2.111 177.026 174.900 0.025 0.000 1.186 202 G CA 1.632 46.757 45.100 0.042 0.000 0.779 202 G HN 0.648 nan 8.290 nan 0.000 0.543 203 A N 0.828 123.666 122.820 0.030 0.000 1.892 203 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 203 A C 2.420 180.000 177.584 -0.007 0.000 1.188 203 A CA 1.622 53.664 52.037 0.009 0.000 0.631 203 A CB -0.486 18.530 19.000 0.027 0.000 0.822 203 A HN 0.389 nan 8.150 nan 0.000 0.447 204 I N -0.473 120.098 120.570 0.002 0.000 2.264 204 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 204 I C 2.811 178.923 176.117 -0.008 0.000 1.111 204 I CA 1.568 62.864 61.300 -0.006 0.000 1.382 204 I CB -0.309 37.691 38.000 -0.001 0.000 1.060 204 I HN 0.464 nan 8.210 nan 0.000 0.418 205 Q N 0.219 120.017 119.800 -0.003 0.000 2.079 205 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 205 Q C 2.481 178.473 176.000 -0.014 0.000 0.974 205 Q CA 1.658 57.458 55.803 -0.005 0.000 0.840 205 Q CB -0.258 28.480 28.738 0.001 0.000 0.898 205 Q HN 0.599 nan 8.270 nan 0.000 0.430 206 A N 0.908 123.716 122.820 -0.021 0.000 1.930 206 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 206 A C 2.091 179.650 177.584 -0.041 0.000 1.175 206 A CA 0.924 52.940 52.037 -0.034 0.000 0.627 206 A CB -0.590 18.381 19.000 -0.049 0.000 0.815 206 A HN 0.255 nan 8.150 nan 0.000 0.443 207 L N -0.654 120.545 121.223 -0.041 0.000 2.083 207 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 207 L C 2.894 179.745 176.870 -0.031 0.000 1.083 207 L CA 1.488 56.303 54.840 -0.041 0.000 0.752 207 L CB -0.445 41.590 42.059 -0.040 0.000 0.899 207 L HN 0.484 nan 8.230 nan 0.000 0.433 208 S N -0.105 115.581 115.700 -0.023 0.000 2.370 208 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 208 S C 2.102 176.691 174.600 -0.019 0.000 1.033 208 S CA 1.219 59.407 58.200 -0.019 0.000 1.011 208 S CB -0.155 63.037 63.200 -0.013 0.000 0.852 208 S HN 0.439 nan 8.310 nan 0.000 0.457 209 A N 0.264 123.071 122.820 -0.021 0.000 2.125 209 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 209 A C 1.866 179.436 177.584 -0.023 0.000 1.156 209 A CA 1.120 53.144 52.037 -0.021 0.000 0.671 209 A CB -0.209 18.777 19.000 -0.022 0.000 0.794 209 A HN 0.596 nan 8.150 nan 0.000 0.459 210 Q N -1.669 118.115 119.800 -0.026 0.000 2.179 210 Q HA 0.243 4.583 4.340 -0.000 0.000 0.213 210 Q C 0.892 176.878 176.000 -0.023 0.000 0.833 210 Q CA 0.550 56.337 55.803 -0.027 0.000 0.990 210 Q CB 0.314 29.031 28.738 -0.034 0.000 1.132 210 Q HN 0.911 nan 8.270 nan 0.000 0.493 211 G N 1.517 110.305 108.800 -0.021 0.000 2.176 211 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 211 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 211 G C 0.534 175.423 174.900 -0.019 0.000 1.024 211 G CA 0.489 45.578 45.100 -0.018 0.000 0.755 211 G HN 0.409 nan 8.290 nan 0.000 0.507 212 L N 0.701 121.910 121.223 -0.023 0.000 2.766 212 L HA 0.236 4.576 4.340 -0.000 0.000 0.242 212 L C 1.634 178.488 176.870 -0.026 0.000 1.136 212 L CA 0.620 55.444 54.840 -0.026 0.000 0.933 212 L CB 0.298 42.337 42.059 -0.034 0.000 1.241 212 L HN 0.459 nan 8.230 nan 0.000 0.522 213 S N -0.201 115.486 115.700 -0.022 0.000 2.528 213 S HA 0.482 4.951 4.470 -0.000 0.000 0.277 213 S C 1.176 175.766 174.600 -0.017 0.000 1.297 213 S CA 0.247 58.435 58.200 -0.020 0.000 1.052 213 S CB 1.383 64.573 63.200 -0.016 0.000 0.917 213 S HN 0.461 nan 8.310 nan 0.000 0.492 214 G N 3.216 112.005 108.800 -0.018 0.000 2.217 214 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 214 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 214 G C 0.637 175.527 174.900 -0.017 0.000 0.990 214 G CA 0.423 45.514 45.100 -0.015 0.000 0.627 214 G HN 0.687 nan 8.290 nan 0.000 0.522 215 K N -0.753 119.635 120.400 -0.021 0.000 2.387 215 K HA 0.402 4.722 4.320 -0.000 0.000 0.197 215 K C 0.580 177.162 176.600 -0.031 0.000 1.127 215 K CA 0.425 56.699 56.287 -0.022 0.000 0.950 215 K CB 1.317 33.806 32.500 -0.019 0.000 1.017 215 K HN 0.216 nan 8.250 nan 0.000 0.519 216 V N 2.507 122.397 119.914 -0.040 0.000 2.407 216 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 216 V C -0.028 176.026 176.094 -0.066 0.000 1.037 216 V CA -0.994 61.271 62.300 -0.059 0.000 0.900 216 V CB 1.075 32.860 31.823 -0.063 0.000 0.983 216 V HN 0.213 nan 8.190 nan 0.000 0.459 217 A N 6.306 129.072 122.820 -0.090 0.000 2.488 217 A HA 0.647 4.967 4.320 -0.000 0.000 0.249 217 A C -0.410 177.109 177.584 -0.107 0.000 1.083 217 A CA 0.128 52.109 52.037 -0.092 0.000 0.768 217 A CB 0.010 18.946 19.000 -0.107 0.000 1.017 217 A HN 0.895 nan 8.150 nan 0.000 0.496 218 I N 2.254 122.782 120.570 -0.069 0.000 2.610 218 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 218 I C 0.291 176.387 176.117 -0.034 0.000 1.163 218 I CA -0.229 61.039 61.300 -0.052 0.000 1.044 218 I CB 1.978 39.959 38.000 -0.031 0.000 1.251 218 I HN 0.818 nan 8.210 nan 0.000 0.424 219 S N 5.111 120.794 115.700 -0.028 0.000 2.686 219 S HA 0.977 5.447 4.470 -0.000 0.000 0.270 219 S C 0.024 174.613 174.600 -0.018 0.000 1.194 219 S CA 0.069 58.255 58.200 -0.022 0.000 0.990 219 S CB 1.798 64.987 63.200 -0.019 0.000 1.029 219 S HN 0.993 nan 8.310 nan 0.000 0.560 220 G N -0.967 107.811 108.800 -0.036 0.000 2.561 220 G HA2 0.569 4.529 3.960 -0.000 0.000 0.310 220 G HA3 0.569 4.529 3.960 -0.000 0.000 0.310 220 G C -1.974 172.863 174.900 -0.105 0.000 1.292 220 G CA -0.682 44.389 45.100 -0.047 0.000 0.811 220 G HN 0.922 nan 8.290 nan 0.000 0.482 221 Q N -1.027 118.696 119.800 -0.129 0.000 2.468 221 Q HA 0.479 4.818 4.340 -0.000 0.000 0.263 221 Q C -1.331 174.558 176.000 -0.187 0.000 0.979 221 Q CA -0.140 55.539 55.803 -0.207 0.000 0.932 221 Q CB 1.640 30.160 28.738 -0.363 0.000 1.462 221 Q HN 0.522 nan 8.270 nan 0.000 0.403 222 D N 1.266 121.562 120.400 -0.173 0.000 1.946 222 D HA -0.139 4.501 4.640 -0.000 0.000 0.180 222 D C -0.053 176.288 176.300 0.068 0.000 0.971 222 D CA 1.251 55.175 54.000 -0.127 0.000 1.012 222 D CB -1.259 39.442 40.800 -0.165 0.000 1.219 222 D HN 1.305 nan 8.370 nan 0.000 0.592 223 A N 0.658 123.528 122.820 0.082 0.000 2.687 223 A HA -0.210 4.110 4.320 -0.000 0.000 0.299 223 A C -0.100 177.708 177.584 0.373 0.000 1.497 223 A CA 1.436 53.594 52.037 0.202 0.000 0.751 223 A CB -1.418 17.712 19.000 0.218 0.000 1.048 223 A HN 0.292 nan 8.150 nan 0.000 0.464 224 D N -0.834 119.679 120.400 0.188 0.000 2.419 224 D HA 0.185 4.824 4.640 -0.000 0.000 0.236 224 D C 1.477 177.753 176.300 -0.040 0.000 1.165 224 D CA 0.238 54.316 54.000 0.131 0.000 0.882 224 D CB 0.339 41.151 40.800 0.020 0.000 1.201 224 D HN 0.469 nan 8.370 nan 0.000 0.443 225 L N 2.630 123.686 121.223 -0.279 0.000 2.013 225 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 225 L C 2.063 178.779 176.870 -0.256 0.000 1.073 225 L CA 2.433 56.909 54.840 -0.606 0.000 0.753 225 L CB -0.738 41.056 42.059 -0.441 0.000 0.890 225 L HN 0.520 nan 8.230 nan 0.000 0.432 226 A N -0.835 121.913 122.820 -0.121 0.000 1.972 226 A HA -0.064 4.255 4.320 -0.000 0.000 0.219 226 A C 2.325 179.880 177.584 -0.047 0.000 1.169 226 A CA 1.484 53.487 52.037 -0.056 0.000 0.635 226 A CB -1.520 17.469 19.000 -0.018 0.000 0.810 226 A HN 0.560 nan 8.150 nan 0.000 0.446 227 G N 0.216 108.990 108.800 -0.044 0.000 2.421 227 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.216 227 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.216 227 G C 1.400 176.280 174.900 -0.034 0.000 1.171 227 G CA 1.087 46.172 45.100 -0.026 0.000 0.775 227 G HN 0.360 nan 8.290 nan 0.000 0.543 228 I N 1.114 121.649 120.570 -0.057 0.000 2.208 228 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 228 I C 2.613 178.694 176.117 -0.060 0.000 1.097 228 I CA 1.369 62.632 61.300 -0.062 0.000 1.363 228 I CB -0.895 37.047 38.000 -0.097 0.000 1.051 228 I HN 0.243 nan 8.210 nan 0.000 0.413 229 K N 0.342 120.700 120.400 -0.070 0.000 2.057 229 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 229 K C 2.222 178.809 176.600 -0.021 0.000 1.049 229 K CA 1.021 57.282 56.287 -0.043 0.000 0.931 229 K CB -0.154 32.325 32.500 -0.034 0.000 0.714 229 K HN 0.307 nan 8.250 nan 0.000 0.440 230 R N 0.644 121.132 120.500 -0.019 0.000 2.096 230 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 230 R C 2.317 178.610 176.300 -0.012 0.000 1.127 230 R CA 1.221 57.314 56.100 -0.011 0.000 0.968 230 R CB -0.355 29.940 30.300 -0.008 0.000 0.861 230 R HN 0.207 nan 8.270 nan 0.000 0.440 231 I N 0.391 120.951 120.570 -0.016 0.000 2.202 231 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 231 I C 2.596 178.706 176.117 -0.012 0.000 1.091 231 I CA 1.127 62.418 61.300 -0.015 0.000 1.368 231 I CB -0.361 37.629 38.000 -0.017 0.000 1.058 231 I HN 0.158 nan 8.210 nan 0.000 0.410 232 A N 0.670 123.482 122.820 -0.013 0.000 1.933 232 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 232 A C 2.418 180.002 177.584 -0.000 0.000 1.175 232 A CA 1.806 53.839 52.037 -0.007 0.000 0.628 232 A CB -0.741 18.253 19.000 -0.009 0.000 0.814 232 A HN 0.437 nan 8.150 nan 0.000 0.444 233 A N -2.027 120.792 122.820 -0.001 0.000 2.167 233 A HA 0.374 4.693 4.320 -0.000 0.000 0.214 233 A C 1.933 179.517 177.584 -0.000 0.000 1.151 233 A CA 1.359 53.397 52.037 0.003 0.000 0.735 233 A CB -0.873 18.130 19.000 0.004 0.000 0.802 233 A HN 1.909 nan 8.150 nan 0.000 0.467 234 G N -1.618 107.180 108.800 -0.003 0.000 2.157 234 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.248 234 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.248 234 G C 0.973 175.867 174.900 -0.008 0.000 0.979 234 G CA 1.385 46.482 45.100 -0.005 0.000 0.650 234 G HN 1.262 nan 8.290 nan 0.000 0.529 235 T N -2.980 111.569 114.554 -0.008 0.000 3.057 235 T HA 0.411 4.761 4.350 -0.000 0.000 0.254 235 T C 0.832 175.524 174.700 -0.013 0.000 1.094 235 T CA 1.217 63.310 62.100 -0.011 0.000 1.088 235 T CB 0.551 69.415 68.868 -0.008 0.000 0.934 235 T HN 0.607 nan 8.240 nan 0.000 0.497 236 Q N 0.178 119.970 119.800 -0.013 0.000 2.337 236 Q HA 0.426 4.766 4.340 -0.000 0.000 0.266 236 Q C 0.206 176.196 176.000 -0.016 0.000 1.023 236 Q CA -0.490 55.304 55.803 -0.015 0.000 0.829 236 Q CB 1.929 30.660 28.738 -0.012 0.000 1.306 236 Q HN 0.098 nan 8.270 nan 0.000 0.449 237 T N 3.017 117.559 114.554 -0.020 0.000 2.770 237 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 237 T C 0.262 174.953 174.700 -0.015 0.000 1.039 237 T CA 1.491 63.580 62.100 -0.019 0.000 1.142 237 T CB -0.020 68.833 68.868 -0.025 0.000 0.868 237 T HN 0.703 nan 8.240 nan 0.000 0.435 238 M N -1.359 118.231 119.600 -0.017 0.000 2.949 238 M HA 0.683 5.163 4.480 -0.000 0.000 0.270 238 M C -0.844 175.443 176.300 -0.021 0.000 1.221 238 M CA -0.893 54.398 55.300 -0.016 0.000 0.818 238 M CB 1.797 34.389 32.600 -0.014 0.000 1.635 238 M HN -0.175 nan 8.290 nan 0.000 0.492 239 T N -0.525 114.016 114.554 -0.021 0.000 2.812 239 T HA 0.868 5.217 4.350 -0.000 0.000 0.294 239 T C -1.842 172.836 174.700 -0.037 0.000 1.159 239 T CA -0.608 61.472 62.100 -0.033 0.000 1.008 239 T CB 1.842 70.698 68.868 -0.019 0.000 1.289 239 T HN 0.764 nan 8.240 nan 0.000 0.514 240 V N 3.316 123.187 119.914 -0.072 0.000 2.376 240 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 240 V C -1.068 174.957 176.094 -0.116 0.000 1.015 240 V CA -0.881 61.363 62.300 -0.093 0.000 0.834 240 V CB 0.851 32.588 31.823 -0.144 0.000 1.001 240 V HN 0.804 nan 8.190 nan 0.000 0.428 241 Y N 5.799 125.958 120.300 -0.235 0.000 2.336 241 Y HA 0.540 5.089 4.550 -0.000 0.000 0.335 241 Y C 0.042 175.671 175.900 -0.452 0.000 1.046 241 Y CA -1.001 56.898 58.100 -0.335 0.000 1.198 241 Y CB 0.852 39.153 38.460 -0.265 0.000 1.182 241 Y HN 0.543 nan 8.280 nan 0.000 0.502 242 K N 8.403 128.239 120.400 -0.941 0.000 2.535 242 K HA 0.326 4.646 4.320 -0.000 0.000 0.253 242 K C -2.903 173.045 176.600 -1.086 0.000 0.953 242 K CA -1.948 53.550 56.287 -1.314 0.000 0.863 242 K CB 1.786 33.247 32.500 -1.731 0.000 1.111 242 K HN 0.423 nan 8.250 nan 0.000 0.431 243 P HA 0.050 nan 4.420 nan 0.000 0.267 243 P C 0.766 178.054 177.300 -0.019 0.000 1.328 243 P CA -0.196 62.617 63.100 -0.478 0.000 0.990 243 P CB 0.166 31.699 31.700 -0.278 0.000 1.168 244 I N 1.926 122.499 120.570 0.006 0.000 2.264 244 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 244 I C 2.336 178.578 176.117 0.210 0.000 1.111 244 I CA 1.849 63.272 61.300 0.204 0.000 1.382 244 I CB -1.738 36.443 38.000 0.301 0.000 1.060 244 I HN 0.281 nan 8.210 nan 0.000 0.418 245 T N 1.179 115.842 114.554 0.182 0.000 2.699 245 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 245 T C 2.079 176.839 174.700 0.099 0.000 1.036 245 T CA 1.516 63.701 62.100 0.142 0.000 1.147 245 T CB -0.149 68.792 68.868 0.122 0.000 0.862 245 T HN 0.267 nan 8.240 nan 0.000 0.446 246 L N 0.076 121.340 121.223 0.068 0.000 2.056 246 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 246 L C 2.571 179.426 176.870 -0.025 0.000 1.078 246 L CA 0.984 55.827 54.840 0.006 0.000 0.749 246 L CB -0.610 41.429 42.059 -0.033 0.000 0.901 246 L HN 0.308 nan 8.230 nan 0.000 0.433 247 L N 0.237 121.458 121.223 -0.004 0.000 1.994 247 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 247 L C 2.630 179.546 176.870 0.077 0.000 1.071 247 L CA 2.151 56.950 54.840 -0.070 0.000 0.745 247 L CB -0.712 41.346 42.059 -0.002 0.000 0.892 247 L HN 0.140 nan 8.230 nan 0.000 0.431 248 A N -0.628 122.337 122.820 0.243 0.000 1.873 248 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 248 A C 2.089 179.831 177.584 0.263 0.000 1.186 248 A CA 1.955 54.240 52.037 0.414 0.000 0.616 248 A CB -0.999 18.248 19.000 0.411 0.000 0.823 248 A HN 0.623 nan 8.150 nan 0.000 0.442 249 N N -0.430 118.343 118.700 0.120 0.000 2.069 249 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 249 N C 1.691 177.204 175.510 0.006 0.000 1.031 249 N CA 2.180 55.246 53.050 0.027 0.000 0.852 249 N CB -0.412 38.080 38.487 0.008 0.000 1.018 249 N HN 0.469 nan 8.380 nan 0.000 0.423 250 T N 0.066 114.624 114.554 0.008 0.000 2.788 250 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 250 T C 1.961 176.665 174.700 0.007 0.000 1.044 250 T CA 1.191 63.276 62.100 -0.025 0.000 1.139 250 T CB -0.432 68.398 68.868 -0.063 0.000 0.867 250 T HN 0.344 nan 8.240 nan 0.000 0.454 251 A N 1.546 124.434 122.820 0.113 0.000 1.902 251 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 251 A C 2.673 180.452 177.584 0.324 0.000 1.181 251 A CA 1.770 53.965 52.037 0.264 0.000 0.623 251 A CB -1.130 18.177 19.000 0.511 0.000 0.818 251 A HN 0.505 nan 8.150 nan 0.000 0.443 252 A N -0.230 122.665 122.820 0.126 0.000 1.908 252 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 252 A C 1.959 179.436 177.584 -0.178 0.000 1.181 252 A CA 1.665 53.488 52.037 -0.356 0.000 0.627 252 A CB -0.450 18.153 19.000 -0.663 0.000 0.818 252 A HN 0.551 nan 8.150 nan 0.000 0.445 253 E N -0.142 119.991 120.200 -0.111 0.000 2.051 253 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 253 E C 2.033 178.571 176.600 -0.104 0.000 0.991 253 E CA 1.325 57.663 56.400 -0.104 0.000 0.799 253 E CB -0.417 29.229 29.700 -0.090 0.000 0.748 253 E HN 0.724 nan 8.360 nan 0.000 0.449 254 I N 1.438 121.939 120.570 -0.115 0.000 2.208 254 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 254 I C 2.610 178.657 176.117 -0.115 0.000 1.097 254 I CA 1.181 62.361 61.300 -0.200 0.000 1.363 254 I CB -0.360 37.437 38.000 -0.337 0.000 1.051 254 I HN 0.019 nan 8.210 nan 0.000 0.413 255 A N 0.236 123.057 122.820 0.002 0.000 1.902 255 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 255 A C 2.419 180.006 177.584 0.006 0.000 1.181 255 A CA 1.877 53.954 52.037 0.066 0.000 0.623 255 A CB -0.945 18.199 19.000 0.240 0.000 0.818 255 A HN 0.255 nan 8.150 nan 0.000 0.443 256 V N -0.084 119.806 119.914 -0.040 0.000 2.427 256 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 256 V C 2.372 178.436 176.094 -0.049 0.000 1.051 256 V CA 2.139 64.407 62.300 -0.052 0.000 1.048 256 V CB -0.810 30.964 31.823 -0.082 0.000 0.666 256 V HN 0.628 nan 8.190 nan 0.000 0.456 257 E N 0.155 120.315 120.200 -0.067 0.000 2.051 257 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 257 E C 2.261 178.830 176.600 -0.051 0.000 0.991 257 E CA 1.367 57.727 56.400 -0.068 0.000 0.799 257 E CB -0.238 29.402 29.700 -0.100 0.000 0.748 257 E HN 0.481 nan 8.360 nan 0.000 0.449 258 L N 0.281 121.472 121.223 -0.055 0.000 2.042 258 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 258 L C 2.565 179.434 176.870 -0.001 0.000 1.076 258 L CA 1.275 56.102 54.840 -0.022 0.000 0.749 258 L CB -0.676 41.378 42.059 -0.008 0.000 0.893 258 L HN 0.270 nan 8.230 nan 0.000 0.432 259 G N -0.640 108.160 108.800 -0.001 0.000 2.448 259 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.219 259 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.219 259 G C 1.237 176.137 174.900 0.000 0.000 1.127 259 G CA 0.437 45.541 45.100 0.006 0.000 0.766 259 G HN 0.342 nan 8.290 nan 0.000 0.552 260 N N 0.652 119.346 118.700 -0.010 0.000 2.314 260 N HA 0.097 4.837 4.740 -0.000 0.000 0.200 260 N C 1.636 177.143 175.510 -0.006 0.000 1.135 260 N CA 0.753 53.797 53.050 -0.010 0.000 0.835 260 N CB 0.414 38.890 38.487 -0.018 0.000 0.989 260 N HN 0.360 nan 8.380 nan 0.000 0.478 261 G N 1.069 109.868 108.800 -0.001 0.000 2.155 261 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 261 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 261 G C 0.079 174.979 174.900 0.000 0.000 0.983 261 G CA 0.193 45.295 45.100 0.004 0.000 0.676 261 G HN 0.404 nan 8.290 nan 0.000 0.528 262 Q N -0.329 119.465 119.800 -0.010 0.000 2.260 262 Q HA 0.548 4.887 4.340 -0.000 0.000 0.238 262 Q C -0.012 175.980 176.000 -0.013 0.000 0.948 262 Q CA -0.326 55.469 55.803 -0.014 0.000 0.895 262 Q CB 1.135 29.857 28.738 -0.027 0.000 1.218 262 Q HN 0.429 nan 8.270 nan 0.000 0.470 263 E N 2.199 122.397 120.200 -0.003 0.000 2.109 263 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 263 E C -2.296 174.303 176.600 -0.002 0.000 0.954 263 E CA -2.026 54.384 56.400 0.016 0.000 0.779 263 E CB 0.943 30.666 29.700 0.039 0.000 1.093 263 E HN 0.306 nan 8.360 nan 0.000 0.401 264 P HA 0.104 nan 4.420 nan 0.000 0.277 264 P C -1.299 176.034 177.300 0.054 0.000 1.240 264 P CA -0.579 62.445 63.100 -0.126 0.000 0.798 264 P CB 0.509 31.900 31.700 -0.515 0.000 0.979 265 K N 0.658 121.086 120.400 0.046 0.000 2.326 265 K HA 0.631 4.951 4.320 -0.000 0.000 0.275 265 K C -0.487 176.263 176.600 0.250 0.000 1.018 265 K CA -0.607 55.750 56.287 0.117 0.000 0.962 265 K CB 0.509 33.041 32.500 0.053 0.000 0.953 265 K HN 0.396 nan 8.250 nan 0.000 0.475 266 A N 2.423 125.367 122.820 0.206 0.000 2.374 266 A HA 0.286 4.605 4.320 -0.000 0.000 0.317 266 A C -0.283 177.332 177.584 0.051 0.000 1.094 266 A CA -0.934 51.195 52.037 0.154 0.000 0.765 266 A CB 1.103 20.123 19.000 0.034 0.000 1.268 266 A HN 0.848 nan 8.150 nan 0.000 0.438 267 D N 0.119 120.527 120.400 0.014 0.000 2.183 267 D HA 0.096 4.736 4.640 -0.000 0.000 0.203 267 D C 0.673 176.961 176.300 -0.020 0.000 0.969 267 D CA 2.042 56.038 54.000 -0.007 0.000 0.842 267 D CB 0.393 41.180 40.800 -0.022 0.000 0.957 267 D HN 0.552 nan 8.370 nan 0.000 0.484 268 T N -1.659 112.869 114.554 -0.042 0.000 2.677 268 T HA 0.364 4.714 4.350 -0.000 0.000 0.305 268 T C -1.571 173.086 174.700 -0.071 0.000 1.569 268 T CA -0.610 61.465 62.100 -0.042 0.000 0.984 268 T CB 1.349 70.198 68.868 -0.030 0.000 1.629 268 T HN 0.026 nan 8.240 nan 0.000 0.494 269 T N 0.732 115.251 114.554 -0.058 0.000 2.912 269 T HA 0.826 5.176 4.350 -0.000 0.000 0.288 269 T C -0.957 173.709 174.700 -0.058 0.000 1.030 269 T CA -0.814 61.242 62.100 -0.073 0.000 1.020 269 T CB 1.058 69.890 68.868 -0.061 0.000 1.056 269 T HN 0.503 nan 8.240 nan 0.000 0.480 270 L N 2.480 123.660 121.223 -0.071 0.000 2.409 270 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 270 L C 0.013 176.825 176.870 -0.097 0.000 0.980 270 L CA -1.045 53.751 54.840 -0.075 0.000 0.826 270 L CB 1.998 44.009 42.059 -0.079 0.000 1.268 270 L HN 0.745 nan 8.230 nan 0.000 0.407 271 N N 2.644 121.294 118.700 -0.082 0.000 2.458 271 N HA 0.034 4.773 4.740 -0.000 0.000 0.270 271 N C -0.046 175.404 175.510 -0.100 0.000 1.102 271 N CA -0.130 52.873 53.050 -0.078 0.000 0.967 271 N CB 1.013 39.466 38.487 -0.058 0.000 1.078 271 N HN 0.702 nan 8.380 nan 0.000 0.471 272 N N 3.332 121.970 118.700 -0.104 0.000 2.214 272 N HA 0.137 4.877 4.740 -0.000 0.000 0.214 272 N C 0.978 176.435 175.510 -0.089 0.000 1.132 272 N CA 0.340 53.318 53.050 -0.119 0.000 0.856 272 N CB 0.292 38.694 38.487 -0.141 0.000 1.020 272 N HN 0.758 nan 8.380 nan 0.000 0.509 273 G N -0.068 108.690 108.800 -0.070 0.000 2.259 273 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 273 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 273 G C 0.399 175.271 174.900 -0.045 0.000 1.001 273 G CA 0.353 45.420 45.100 -0.056 0.000 0.627 273 G HN 0.377 nan 8.290 nan 0.000 0.501 274 L N 0.635 121.831 121.223 -0.046 0.000 2.526 274 L HA 0.636 4.975 4.340 -0.000 0.000 0.210 274 L C 0.707 177.557 176.870 -0.032 0.000 1.048 274 L CA 2.123 56.942 54.840 -0.035 0.000 0.852 274 L CB 0.201 42.240 42.059 -0.033 0.000 1.128 274 L HN 0.655 nan 8.230 nan 0.000 0.482 275 K N -2.048 118.328 120.400 -0.039 0.000 2.548 275 K HA 0.387 4.707 4.320 -0.000 0.000 0.282 275 K C -1.543 175.029 176.600 -0.046 0.000 1.006 275 K CA -0.710 55.556 56.287 -0.035 0.000 0.892 275 K CB 0.682 33.167 32.500 -0.025 0.000 1.499 275 K HN -0.269 nan 8.250 nan 0.000 0.433 276 D N 1.735 122.110 120.400 -0.040 0.000 2.393 276 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 276 D C -0.442 175.823 176.300 -0.058 0.000 1.192 276 D CA -0.239 53.731 54.000 -0.050 0.000 0.882 276 D CB 1.268 42.044 40.800 -0.039 0.000 1.038 276 D HN 0.281 nan 8.370 nan 0.000 0.499 277 V N 4.994 124.859 119.914 -0.081 0.000 2.427 277 V HA 0.139 4.259 4.120 -0.000 0.000 0.268 277 V C -1.956 174.043 176.094 -0.159 0.000 1.046 277 V CA -1.551 60.691 62.300 -0.097 0.000 0.970 277 V CB 0.854 32.613 31.823 -0.107 0.000 1.001 277 V HN 0.280 nan 8.190 nan 0.000 0.476 278 P HA 0.135 nan 4.420 nan 0.000 0.265 278 P C -0.336 176.445 177.300 -0.865 0.000 1.193 278 P CA 0.446 63.326 63.100 -0.368 0.000 0.765 278 P CB 0.533 32.109 31.700 -0.207 0.000 0.823 279 S N 2.846 118.120 115.700 -0.709 0.000 2.550 279 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 279 S C -1.117 173.284 174.600 -0.332 0.000 1.145 279 S CA -1.018 56.808 58.200 -0.624 0.000 0.852 279 S CB 1.883 65.020 63.200 -0.105 0.000 1.119 279 S HN 0.278 nan 8.310 nan 0.000 0.465 280 R N 0.935 121.310 120.500 -0.207 0.000 2.575 280 R HA 0.621 4.961 4.340 -0.000 0.000 0.293 280 R C -1.482 174.701 176.300 -0.195 0.000 0.983 280 R CA -0.703 55.346 56.100 -0.085 0.000 0.887 280 R CB 1.809 32.155 30.300 0.076 0.000 1.184 280 R HN 0.687 nan 8.270 nan 0.000 0.445 281 L N 4.634 125.758 121.223 -0.165 0.000 2.349 281 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 281 L C -0.928 175.809 176.870 -0.221 0.000 0.996 281 L CA -1.010 53.715 54.840 -0.192 0.000 0.825 281 L CB 1.535 43.542 42.059 -0.085 0.000 1.243 281 L HN 0.266 nan 8.230 nan 0.000 0.412 282 L N 1.868 122.848 121.223 -0.405 0.000 2.387 282 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 282 L C 0.538 177.332 176.870 -0.127 0.000 1.059 282 L CA -0.019 54.539 54.840 -0.471 0.000 0.801 282 L CB 1.584 42.995 42.059 -1.079 0.000 1.223 282 L HN 0.448 nan 8.230 nan 0.000 0.456 283 T N 3.195 117.756 114.554 0.012 0.000 2.743 283 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 283 T C -2.379 172.466 174.700 0.242 0.000 0.945 283 T CA -0.891 61.281 62.100 0.120 0.000 1.030 283 T CB 0.934 69.825 68.868 0.039 0.000 0.912 283 T HN 0.363 nan 8.240 nan 0.000 0.483 284 P HA 0.489 nan 4.420 nan 0.000 0.281 284 P C -1.011 176.259 177.300 -0.050 0.000 1.264 284 P CA -0.723 62.360 63.100 -0.028 0.000 0.824 284 P CB 0.954 32.625 31.700 -0.049 0.000 1.092 285 I N 0.936 121.442 120.570 -0.108 0.000 2.466 285 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 285 I C 0.125 176.247 176.117 0.010 0.000 1.026 285 I CA -0.828 60.461 61.300 -0.019 0.000 1.078 285 I CB 1.222 39.246 38.000 0.041 0.000 1.249 285 I HN 0.299 nan 8.210 nan 0.000 0.429 286 D N 5.745 126.155 120.400 0.017 0.000 2.383 286 D HA 0.331 4.970 4.640 -0.000 0.000 0.252 286 D C -0.809 175.506 176.300 0.025 0.000 1.166 286 D CA 0.297 54.305 54.000 0.014 0.000 0.879 286 D CB 1.073 41.880 40.800 0.013 0.000 1.164 286 D HN 0.190 nan 8.370 nan 0.000 0.462 287 V N 4.884 124.808 119.914 0.016 0.000 2.638 287 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 287 V C -0.098 175.995 176.094 -0.003 0.000 1.052 287 V CA -0.829 61.477 62.300 0.009 0.000 0.885 287 V CB 1.800 33.627 31.823 0.006 0.000 0.999 287 V HN 0.790 nan 8.190 nan 0.000 0.424 288 N N 2.536 121.233 118.700 -0.005 0.000 3.278 288 N HA 0.408 5.147 4.740 -0.000 0.000 0.307 288 N C 0.520 176.025 175.510 -0.008 0.000 1.551 288 N CA -0.981 52.065 53.050 -0.007 0.000 0.794 288 N CB 0.872 39.358 38.487 -0.003 0.000 1.770 288 N HN 0.216 nan 8.380 nan 0.000 0.612 289 K N -0.908 119.488 120.400 -0.007 0.000 2.148 289 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 289 K C 0.358 176.956 176.600 -0.004 0.000 1.050 289 K CA 2.116 58.399 56.287 -0.005 0.000 0.932 289 K CB -0.277 32.222 32.500 -0.002 0.000 0.717 289 K HN 0.460 nan 8.250 nan 0.000 0.462 290 N N -0.034 118.665 118.700 -0.002 0.000 2.236 290 N HA -0.035 4.705 4.740 -0.000 0.000 0.196 290 N C 0.096 175.606 175.510 -0.000 0.000 1.114 290 N CA 0.497 53.547 53.050 0.001 0.000 0.859 290 N CB 0.531 39.020 38.487 0.004 0.000 0.982 290 N HN 0.379 nan 8.380 nan 0.000 0.493 291 N N 0.064 118.762 118.700 -0.004 0.000 2.240 291 N HA 0.143 4.883 4.740 -0.000 0.000 0.240 291 N C 0.925 176.422 175.510 -0.022 0.000 1.277 291 N CA -0.219 52.827 53.050 -0.006 0.000 0.873 291 N CB -0.319 38.170 38.487 0.003 0.000 1.222 291 N HN 0.033 nan 8.380 nan 0.000 0.507 292 I N 1.036 121.590 120.570 -0.027 0.000 2.163 292 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 292 I C 2.244 178.332 176.117 -0.047 0.000 1.085 292 I CA 1.304 62.577 61.300 -0.045 0.000 1.347 292 I CB -0.084 37.895 38.000 -0.036 0.000 1.044 292 I HN 0.124 nan 8.210 nan 0.000 0.408 293 K N 0.516 120.900 120.400 -0.026 0.000 2.063 293 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 293 K C 1.461 178.049 176.600 -0.019 0.000 1.048 293 K CA 1.671 57.947 56.287 -0.018 0.000 0.928 293 K CB -0.151 32.347 32.500 -0.004 0.000 0.713 293 K HN 0.396 nan 8.250 nan 0.000 0.442 294 D N -0.487 119.904 120.400 -0.016 0.000 2.355 294 D HA -0.055 4.585 4.640 -0.000 0.000 0.218 294 D C 1.517 177.814 176.300 -0.006 0.000 1.004 294 D CA 1.082 55.080 54.000 -0.004 0.000 0.880 294 D CB 0.475 41.278 40.800 0.005 0.000 0.911 294 D HN 0.414 nan 8.370 nan 0.000 0.528 295 T N -1.524 113.001 114.554 -0.048 0.000 3.556 295 T HA -0.006 4.343 4.350 -0.000 0.000 0.204 295 T C 2.180 176.727 174.700 -0.255 0.000 0.896 295 T CA 0.778 62.822 62.100 -0.092 0.000 1.380 295 T CB -0.727 68.078 68.868 -0.106 0.000 1.584 295 T HN -0.070 nan 8.240 nan 0.000 0.411 296 V N 1.080 120.724 119.914 -0.449 0.000 2.407 296 V HA 0.041 4.160 4.120 -0.000 0.000 0.248 296 V C 2.555 178.586 176.094 -0.105 0.000 1.055 296 V CA 1.430 63.478 62.300 -0.420 0.000 1.049 296 V CB -1.353 30.303 31.823 -0.278 0.000 0.662 296 V HN 0.583 nan 8.190 nan 0.000 0.455 297 I N 0.300 120.831 120.570 -0.066 0.000 2.193 297 I HA -0.165 4.004 4.170 -0.000 0.000 0.240 297 I C 2.773 178.885 176.117 -0.009 0.000 1.084 297 I CA 2.190 63.478 61.300 -0.020 0.000 1.365 297 I CB -0.555 37.433 38.000 -0.019 0.000 1.064 297 I HN 0.285 nan 8.210 nan 0.000 0.410 298 K N 1.059 121.452 120.400 -0.011 0.000 2.074 298 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 298 K C 1.509 178.125 176.600 0.028 0.000 1.048 298 K CA 2.143 58.435 56.287 0.009 0.000 0.926 298 K CB -0.064 32.443 32.500 0.012 0.000 0.713 298 K HN 0.214 nan 8.250 nan 0.000 0.444 299 D N -0.955 119.469 120.400 0.039 0.000 2.312 299 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 299 D C 1.007 177.362 176.300 0.091 0.000 0.964 299 D CA 1.223 55.277 54.000 0.090 0.000 0.877 299 D CB 0.173 41.078 40.800 0.175 0.000 0.924 299 D HN 0.557 nan 8.370 nan 0.000 0.515 300 G N -0.114 108.721 108.800 0.059 0.000 2.136 300 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.242 300 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.242 300 G C 0.792 175.716 174.900 0.039 0.000 0.989 300 G CA 0.292 45.416 45.100 0.039 0.000 0.682 300 G HN 0.329 nan 8.290 nan 0.000 0.522 301 F N 1.293 121.165 119.950 -0.130 0.000 2.102 301 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 301 F C 1.397 176.889 175.800 -0.513 0.000 1.105 301 F CA 1.636 59.476 58.000 -0.267 0.000 1.239 301 F CB 0.256 39.092 39.000 -0.275 0.000 0.991 301 F HN 0.336 nan 8.300 nan 0.000 0.474 302 H N 0.834 119.879 119.070 -0.043 0.000 2.991 302 H HA 0.314 4.870 4.556 -0.000 0.000 0.304 302 H C -0.338 174.938 175.328 -0.086 0.000 1.040 302 H CA -0.795 55.179 56.048 -0.122 0.000 1.410 302 H CB 0.701 30.395 29.762 -0.114 0.000 1.529 302 H HN 0.060 nan 8.280 nan 0.000 0.509 303 K N 1.358 121.765 120.400 0.013 0.000 2.319 303 K HA 0.015 4.335 4.320 -0.000 0.000 0.265 303 K C 1.228 177.807 176.600 -0.034 0.000 1.000 303 K CA -0.161 56.121 56.287 -0.010 0.000 0.943 303 K CB 1.511 34.000 32.500 -0.019 0.000 0.950 303 K HN 0.597 nan 8.250 nan 0.000 0.485 304 E N 0.631 120.809 120.200 -0.037 0.000 2.160 304 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 304 E C 1.844 178.421 176.600 -0.039 0.000 0.991 304 E CA 1.782 58.142 56.400 -0.068 0.000 0.810 304 E CB 0.079 29.795 29.700 0.028 0.000 0.742 304 E HN 0.661 nan 8.360 nan 0.000 0.466 305 S N 0.475 116.175 115.700 -0.001 0.000 2.399 305 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 305 S C 1.954 176.539 174.600 -0.025 0.000 1.022 305 S CA 1.198 59.401 58.200 0.006 0.000 0.983 305 S CB -0.101 63.096 63.200 -0.005 0.000 0.803 305 S HN 0.257 nan 8.310 nan 0.000 0.480 306 E N 0.972 121.139 120.200 -0.054 0.000 2.107 306 E HA -0.004 4.345 4.350 -0.000 0.000 0.191 306 E C 2.000 178.550 176.600 -0.083 0.000 0.982 306 E CA 0.820 57.183 56.400 -0.062 0.000 0.809 306 E CB -0.167 29.513 29.700 -0.034 0.000 0.756 306 E HN 0.572 nan 8.360 nan 0.000 0.459 307 L N 0.204 121.330 121.223 -0.163 0.000 2.201 307 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 307 L C 2.014 178.700 176.870 -0.307 0.000 1.105 307 L CA 0.756 55.429 54.840 -0.279 0.000 0.775 307 L CB -0.133 41.680 42.059 -0.411 0.000 0.913 307 L HN 0.227 nan 8.230 nan 0.000 0.440 308 H N -3.014 116.007 119.070 -0.082 0.000 2.622 308 H HA 0.123 4.678 4.556 -0.001 0.000 0.269 308 H C 0.489 175.653 175.328 -0.273 0.000 0.977 308 H CA -0.174 55.793 56.048 -0.135 0.000 1.179 308 H CB -0.021 29.672 29.762 -0.115 0.000 1.458 308 H HN 0.237 nan 8.280 nan 0.000 0.531 309 H N 2.364 121.279 119.070 -0.258 0.000 3.070 309 H HA -0.064 4.491 4.556 -0.000 0.000 0.313 309 H C -0.298 174.726 175.328 -0.507 0.000 0.997 309 H CA 0.189 56.005 56.048 -0.387 0.000 1.438 309 H CB 0.404 29.989 29.762 -0.296 0.000 1.455 309 H HN 0.222 nan 8.280 nan 0.000 0.575 310 H N 5.621 124.267 119.070 -0.707 0.000 2.690 310 H HA 0.032 4.588 4.556 -0.000 0.000 0.314 310 H C 0.986 175.893 175.328 -0.701 0.000 1.069 310 H CA -0.238 55.435 56.048 -0.625 0.000 1.436 310 H CB 0.653 29.947 29.762 -0.779 0.000 1.462 310 H HN 0.710 nan 8.280 nan 0.000 0.511 311 H N 1.840 120.784 119.070 -0.210 0.000 2.520 311 H HA 0.026 4.582 4.556 -0.001 0.000 0.279 311 H C 0.604 175.589 175.328 -0.572 0.000 0.990 311 H CA 0.678 56.471 56.048 -0.425 0.000 1.288 311 H CB 0.886 30.305 29.762 -0.571 0.000 1.446 311 H HN 0.664 nan 8.280 nan 0.000 0.538 312 H N -0.264 118.914 119.070 0.179 0.000 2.767 312 H HA 0.155 4.710 4.556 -0.000 0.000 0.260 312 H C 0.361 175.800 175.328 0.185 0.000 1.172 312 H CA 0.027 56.170 56.048 0.157 0.000 1.048 312 H CB 0.836 30.683 29.762 0.142 0.000 1.697 312 H HN 0.491 nan 8.280 nan 0.000 0.606 313 H N 0.000 119.090 119.070 0.033 0.000 2.539 313 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 313 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 313 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496