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 1pw8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.888 176.870 0.029 0.000 1.165 3 L CA 0.000 54.872 54.840 0.053 0.000 0.813 3 L CB 0.000 42.111 42.059 0.086 0.000 0.961 4 P HA 0.313 nan 4.420 nan 0.000 0.269 4 P C -0.559 176.733 177.300 -0.014 0.000 1.217 4 P CA -0.381 62.722 63.100 0.006 0.000 0.783 4 P CB 0.470 32.171 31.700 0.003 0.000 0.898 5 A N 2.796 125.608 122.820 -0.014 0.000 2.462 5 A HA 0.363 4.687 4.320 0.007 0.000 0.243 5 A C -2.068 175.466 177.584 -0.082 0.000 1.076 5 A CA -0.957 51.063 52.037 -0.029 0.000 0.773 5 A CB -1.126 17.879 19.000 0.010 0.000 1.010 5 A HN 0.405 nan 8.150 nan 0.000 0.493 6 P HA 0.098 nan 4.420 nan 0.000 0.267 6 P C -0.773 176.446 177.300 -0.134 0.000 1.200 6 P CA 0.151 63.082 63.100 -0.280 0.000 0.772 6 P CB 0.480 31.770 31.700 -0.682 0.000 0.855 7 D N 1.759 122.100 120.400 -0.098 0.000 2.473 7 D HA 0.087 4.732 4.640 0.007 0.000 0.226 7 D C 0.190 176.482 176.300 -0.013 0.000 1.089 7 D CA -0.114 53.866 54.000 -0.035 0.000 0.883 7 D CB -0.028 40.750 40.800 -0.037 0.000 1.029 7 D HN 0.081 nan 8.370 nan 0.000 0.517 8 D N 1.491 121.915 120.400 0.041 0.000 2.178 8 D HA -0.101 4.544 4.640 0.007 0.000 0.202 8 D C 1.584 177.896 176.300 0.020 0.000 0.974 8 D CA 1.004 55.039 54.000 0.058 0.000 0.841 8 D CB 0.221 41.082 40.800 0.101 0.000 0.953 8 D HN 0.392 nan 8.370 nan 0.000 0.478 9 T N -0.472 114.087 114.554 0.008 0.000 2.821 9 T HA -0.047 4.307 4.350 0.007 0.000 0.267 9 T C 1.933 176.627 174.700 -0.010 0.000 1.046 9 T CA 1.304 63.401 62.100 -0.005 0.000 1.139 9 T CB -0.436 68.427 68.868 -0.009 0.000 0.871 9 T HN 0.251 nan 8.240 nan 0.000 0.454 10 G N 1.377 110.169 108.800 -0.013 0.000 2.404 10 G HA2 -0.107 3.857 3.960 0.007 0.000 0.215 10 G HA3 -0.107 3.857 3.960 0.007 0.000 0.215 10 G C 1.483 176.371 174.900 -0.020 0.000 1.174 10 G CA 0.390 45.477 45.100 -0.020 0.000 0.780 10 G HN 0.430 nan 8.290 nan 0.000 0.537 11 L N 0.153 121.364 121.223 -0.019 0.000 2.042 11 L HA -0.165 4.179 4.340 0.007 0.000 0.210 11 L C 2.997 179.869 176.870 0.003 0.000 1.076 11 L CA 1.718 56.549 54.840 -0.015 0.000 0.749 11 L CB -0.467 41.586 42.059 -0.010 0.000 0.893 11 L HN 0.363 nan 8.230 nan 0.000 0.432 12 Q N 0.180 119.984 119.800 0.007 0.000 2.084 12 Q HA -0.243 4.101 4.340 0.007 0.000 0.202 12 Q C 2.268 178.286 176.000 0.030 0.000 0.978 12 Q CA 1.912 57.722 55.803 0.013 0.000 0.844 12 Q CB -0.094 28.640 28.738 -0.007 0.000 0.898 12 Q HN 0.502 nan 8.270 nan 0.000 0.426 13 A N 0.038 122.869 122.820 0.018 0.000 1.902 13 A HA -0.120 4.204 4.320 0.007 0.000 0.217 13 A C 2.233 179.849 177.584 0.053 0.000 1.181 13 A CA 1.458 53.521 52.037 0.042 0.000 0.623 13 A CB -0.753 18.255 19.000 0.014 0.000 0.818 13 A HN 0.311 nan 8.150 nan 0.000 0.443 14 V N 0.390 120.313 119.914 0.016 0.000 2.287 14 V HA -0.294 3.830 4.120 0.007 0.000 0.248 14 V C 2.586 178.689 176.094 0.015 0.000 1.053 14 V CA 2.142 64.440 62.300 -0.003 0.000 1.027 14 V CB -0.837 30.965 31.823 -0.035 0.000 0.646 14 V HN 0.591 nan 8.190 nan 0.000 0.447 15 L N -0.802 120.441 121.223 0.035 0.000 2.046 15 L HA -0.198 4.146 4.340 0.007 0.000 0.208 15 L C 2.591 179.504 176.870 0.071 0.000 1.077 15 L CA 1.979 56.846 54.840 0.046 0.000 0.747 15 L CB -0.894 41.196 42.059 0.051 0.000 0.896 15 L HN 0.410 nan 8.230 nan 0.000 0.432 16 H N 0.114 119.178 119.070 -0.010 0.000 2.387 16 H HA -0.132 4.428 4.556 0.007 0.000 0.299 16 H C 2.233 177.554 175.328 -0.012 0.000 1.090 16 H CA 1.990 58.032 56.048 -0.010 0.000 1.332 16 H CB -0.045 29.710 29.762 -0.011 0.000 1.386 16 H HN 0.106 nan 8.280 nan 0.000 0.516 17 T N 0.051 114.601 114.554 -0.007 0.000 2.746 17 T HA -0.154 4.201 4.350 0.007 0.000 0.267 17 T C 2.232 176.888 174.700 -0.073 0.000 1.039 17 T CA 1.342 63.406 62.100 -0.059 0.000 1.142 17 T CB -0.682 68.177 68.868 -0.015 0.000 0.866 17 T HN 0.532 nan 8.240 nan 0.000 0.444 18 A N 1.115 123.911 122.820 -0.039 0.000 1.902 18 A HA -0.029 4.296 4.320 0.007 0.000 0.217 18 A C 2.187 179.745 177.584 -0.044 0.000 1.181 18 A CA 1.267 53.291 52.037 -0.020 0.000 0.623 18 A CB -0.804 18.202 19.000 0.009 0.000 0.818 18 A HN 0.358 nan 8.150 nan 0.000 0.443 19 L N 0.673 121.850 121.223 -0.076 0.000 2.083 19 L HA -0.156 4.189 4.340 0.007 0.000 0.209 19 L C 2.957 179.747 176.870 -0.133 0.000 1.083 19 L CA 2.275 57.055 54.840 -0.100 0.000 0.752 19 L CB -0.682 41.306 42.059 -0.118 0.000 0.899 19 L HN 0.594 nan 8.230 nan 0.000 0.433 20 S N -1.501 114.083 115.700 -0.194 0.000 2.447 20 S HA -0.204 4.270 4.470 0.007 0.000 0.233 20 S C 1.699 176.243 174.600 -0.094 0.000 1.006 20 S CA 0.910 59.011 58.200 -0.166 0.000 0.957 20 S CB -0.352 62.733 63.200 -0.190 0.000 0.773 20 S HN 0.604 nan 8.310 nan 0.000 0.507 21 Q N 0.136 119.894 119.800 -0.071 0.000 2.319 21 Q HA 0.367 4.711 4.340 0.007 0.000 0.202 21 Q C 1.135 177.118 176.000 -0.028 0.000 0.896 21 Q CA 0.305 56.084 55.803 -0.040 0.000 0.942 21 Q CB 0.641 29.365 28.738 -0.023 0.000 1.083 21 Q HN 0.775 nan 8.270 nan 0.000 0.510 22 G N 0.279 109.055 108.800 -0.041 0.000 2.205 22 G HA2 -0.162 3.803 3.960 0.007 0.000 0.180 22 G HA3 -0.162 3.803 3.960 0.007 0.000 0.180 22 G C 0.075 174.952 174.900 -0.039 0.000 1.004 22 G CA -0.272 44.803 45.100 -0.043 0.000 0.670 22 G HN 0.388 nan 8.290 nan 0.000 0.496 23 A N 0.776 123.584 122.820 -0.021 0.000 2.409 23 A HA 0.699 5.023 4.320 0.007 0.000 0.267 23 A C -0.307 177.252 177.584 -0.042 0.000 1.127 23 A CA -0.361 51.668 52.037 -0.013 0.000 0.795 23 A CB 0.671 19.683 19.000 0.020 0.000 1.061 23 A HN 0.066 nan 8.150 nan 0.000 0.502 24 P HA -0.006 nan 4.420 nan 0.000 0.216 24 P C 0.759 178.039 177.300 -0.034 0.000 1.150 24 P CA 1.767 64.810 63.100 -0.095 0.000 0.837 24 P CB 0.242 31.822 31.700 -0.199 0.000 0.786 25 G N -1.933 106.871 108.800 0.006 0.000 2.659 25 G HA2 0.680 4.644 3.960 0.007 0.000 0.296 25 G HA3 0.680 4.644 3.960 0.007 0.000 0.296 25 G C -1.919 172.997 174.900 0.028 0.000 1.369 25 G CA -0.229 44.885 45.100 0.024 0.000 0.937 25 G HN 0.166 nan 8.290 nan 0.000 0.485 26 A N 0.432 123.269 122.820 0.029 0.000 2.547 26 A HA 0.906 5.230 4.320 0.007 0.000 0.297 26 A C -0.639 176.963 177.584 0.029 0.000 1.056 26 A CA -0.342 51.712 52.037 0.029 0.000 0.688 26 A CB 1.734 20.755 19.000 0.034 0.000 1.282 26 A HN 2.009 nan 8.150 nan 0.000 0.400 27 M N 0.481 120.094 119.600 0.022 0.000 2.682 27 M HA 0.881 5.365 4.480 0.007 0.000 0.272 27 M C -1.422 174.901 176.300 0.037 0.000 1.232 27 M CA -0.892 54.427 55.300 0.031 0.000 0.849 27 M CB 1.709 34.330 32.600 0.034 0.000 1.695 27 M HN 1.465 nan 8.290 nan 0.000 0.481 28 V N 0.362 120.308 119.914 0.053 0.000 3.000 28 V HA 0.790 4.914 4.120 0.007 0.000 0.300 28 V C -1.925 174.217 176.094 0.079 0.000 1.251 28 V CA -0.357 61.982 62.300 0.065 0.000 0.972 28 V CB 2.472 34.320 31.823 0.040 0.000 1.065 28 V HN 1.077 nan 8.190 nan 0.000 0.431 29 R N 4.529 125.089 120.500 0.100 0.000 2.513 29 R HA 0.825 5.169 4.340 0.007 0.000 0.301 29 R C -2.051 174.300 176.300 0.085 0.000 0.968 29 R CA -0.433 55.730 56.100 0.105 0.000 0.872 29 R CB 2.168 32.545 30.300 0.128 0.000 1.177 29 R HN 0.597 nan 8.270 nan 0.000 0.444 30 V N 3.836 123.790 119.914 0.067 0.000 2.459 30 V HA 0.281 4.405 4.120 0.007 0.000 0.295 30 V C -0.454 175.677 176.094 0.063 0.000 1.029 30 V CA -0.687 61.609 62.300 -0.006 0.000 0.874 30 V CB 1.782 33.507 31.823 -0.164 0.000 0.985 30 V HN 0.786 nan 8.190 nan 0.000 0.438 31 D N 3.413 123.844 120.400 0.051 0.000 2.443 31 D HA 0.162 4.806 4.640 0.007 0.000 0.221 31 D C -0.722 175.605 176.300 0.044 0.000 1.097 31 D CA -0.139 53.905 54.000 0.074 0.000 0.865 31 D CB 1.714 42.567 40.800 0.088 0.000 1.034 31 D HN 0.570 nan 8.370 nan 0.000 0.511 32 D N 2.386 122.821 120.400 0.059 0.000 2.522 32 D HA 0.007 4.651 4.640 0.007 0.000 0.218 32 D C 0.441 176.774 176.300 0.054 0.000 1.149 32 D CA -0.420 53.595 54.000 0.025 0.000 0.981 32 D CB -0.342 40.466 40.800 0.012 0.000 1.041 32 D HN 0.194 nan 8.370 nan 0.000 0.518 33 N N 3.126 121.858 118.700 0.052 0.000 2.716 33 N HA -0.246 4.498 4.740 0.007 0.000 0.250 33 N C 0.915 176.454 175.510 0.050 0.000 1.033 33 N CA 1.681 54.762 53.050 0.052 0.000 0.727 33 N CB -1.127 37.388 38.487 0.047 0.000 0.950 33 N HN 0.710 nan 8.380 nan 0.000 0.541 34 G N -2.757 106.075 108.800 0.054 0.000 2.175 34 G HA2 -0.239 3.725 3.960 0.007 0.000 0.244 34 G HA3 -0.239 3.725 3.960 0.007 0.000 0.244 34 G C 0.135 175.063 174.900 0.047 0.000 0.982 34 G CA 0.387 45.516 45.100 0.047 0.000 0.641 34 G HN 0.690 nan 8.290 nan 0.000 0.527 35 T N 2.511 117.103 114.554 0.065 0.000 2.758 35 T HA 0.621 4.975 4.350 0.007 0.000 0.285 35 T C 0.341 175.107 174.700 0.110 0.000 0.981 35 T CA -0.473 61.664 62.100 0.062 0.000 0.965 35 T CB 1.466 70.375 68.868 0.068 0.000 0.927 35 T HN 0.223 nan 8.240 nan 0.000 0.448 36 I N 3.670 124.271 120.570 0.051 0.000 2.472 36 I HA 0.282 4.456 4.170 0.007 0.000 0.290 36 I C 0.680 176.813 176.117 0.026 0.000 1.016 36 I CA -0.575 60.779 61.300 0.089 0.000 1.348 36 I CB 0.485 38.514 38.000 0.049 0.000 1.417 36 I HN 0.595 nan 8.210 nan 0.000 0.521 37 H N 5.624 124.692 119.070 -0.004 0.000 2.489 37 H HA 0.465 5.025 4.556 0.007 0.000 0.343 37 H C -0.562 174.769 175.328 0.005 0.000 1.086 37 H CA -0.692 55.351 56.048 -0.008 0.000 1.198 37 H CB 2.249 31.994 29.762 -0.028 0.000 1.490 37 H HN 0.524 nan 8.280 nan 0.000 0.504 38 Q N 2.698 122.555 119.800 0.095 0.000 2.271 38 Q HA 0.551 4.895 4.340 0.007 0.000 0.268 38 Q C -1.964 174.070 176.000 0.057 0.000 1.021 38 Q CA -0.979 54.869 55.803 0.076 0.000 0.802 38 Q CB 2.246 31.022 28.738 0.063 0.000 1.282 38 Q HN 0.333 nan 8.270 nan 0.000 0.431 39 L N 1.607 122.865 121.223 0.058 0.000 2.409 39 L HA 0.790 5.134 4.340 0.007 0.000 0.262 39 L C -0.809 176.088 176.870 0.045 0.000 0.992 39 L CA -0.243 54.624 54.840 0.045 0.000 0.817 39 L CB 2.544 44.627 42.059 0.040 0.000 1.350 39 L HN 0.953 nan 8.230 nan 0.000 0.411 40 S N 0.124 115.848 115.700 0.041 0.000 2.537 40 S HA 0.827 5.302 4.470 0.007 0.000 0.270 40 S C -1.251 173.373 174.600 0.041 0.000 1.142 40 S CA -0.821 57.404 58.200 0.042 0.000 0.870 40 S CB 2.288 65.516 63.200 0.046 0.000 1.112 40 S HN 0.646 nan 8.310 nan 0.000 0.466 41 E N 0.344 120.570 120.200 0.044 0.000 2.331 41 E HA 0.591 4.945 4.350 0.007 0.000 0.275 41 E C 0.158 176.782 176.600 0.039 0.000 0.895 41 E CA -0.015 56.414 56.400 0.049 0.000 0.753 41 E CB 1.540 31.286 29.700 0.078 0.000 1.216 41 E HN 1.564 nan 8.360 nan 0.000 0.434 42 G N 0.788 109.608 108.800 0.033 0.000 2.545 42 G HA2 -0.139 3.825 3.960 0.007 0.000 0.216 42 G HA3 -0.139 3.825 3.960 0.007 0.000 0.216 42 G C -0.799 174.111 174.900 0.017 0.000 1.314 42 G CA -0.451 44.659 45.100 0.016 0.000 0.906 42 G HN 1.151 nan 8.290 nan 0.000 0.563 43 V N -2.829 117.091 119.914 0.009 0.000 2.628 43 V HA 0.879 5.003 4.120 0.007 0.000 0.306 43 V C 1.167 177.297 176.094 0.059 0.000 1.045 43 V CA 0.414 62.725 62.300 0.018 0.000 0.905 43 V CB 0.948 32.763 31.823 -0.013 0.000 0.997 43 V HN 2.560 nan 8.190 nan 0.000 0.436 44 A N 2.224 125.089 122.820 0.075 0.000 1.970 44 A HA 0.111 4.435 4.320 0.007 0.000 0.216 44 A C 0.929 178.619 177.584 0.177 0.000 1.170 44 A CA 1.530 53.635 52.037 0.114 0.000 0.645 44 A CB -0.272 18.771 19.000 0.072 0.000 0.816 44 A HN 0.973 nan 8.150 nan 0.000 0.447 45 D N -1.190 119.291 120.400 0.135 0.000 2.542 45 D HA 0.223 4.867 4.640 0.007 0.000 0.252 45 D C 0.926 177.269 176.300 0.073 0.000 1.222 45 D CA -0.513 53.598 54.000 0.184 0.000 0.895 45 D CB 1.044 41.904 40.800 0.099 0.000 1.207 45 D HN 0.352 nan 8.370 nan 0.000 0.558 46 R N 2.778 123.256 120.500 -0.037 0.000 2.240 46 R HA 0.157 4.501 4.340 0.007 0.000 0.203 46 R C 1.208 177.446 176.300 -0.104 0.000 1.011 46 R CA 0.766 56.745 56.100 -0.201 0.000 1.007 46 R CB 0.046 30.025 30.300 -0.536 0.000 0.911 46 R HN 0.196 nan 8.270 nan 0.000 0.468 47 A N 1.486 124.294 122.820 -0.020 0.000 1.975 47 A HA -0.060 4.264 4.320 0.007 0.000 0.215 47 A C 2.160 179.747 177.584 0.005 0.000 1.170 47 A CA 1.327 53.363 52.037 -0.001 0.000 0.656 47 A CB -0.356 18.668 19.000 0.039 0.000 0.821 47 A HN 0.539 nan 8.150 nan 0.000 0.449 48 T N -5.278 109.286 114.554 0.017 0.000 3.037 48 T HA 0.402 4.756 4.350 0.007 0.000 0.251 48 T C 1.469 176.170 174.700 0.002 0.000 1.079 48 T CA 1.177 63.283 62.100 0.010 0.000 1.067 48 T CB 0.289 69.166 68.868 0.015 0.000 0.948 48 T HN 1.619 nan 8.240 nan 0.000 0.496 49 G N 1.929 110.727 108.800 -0.004 0.000 2.176 49 G HA2 -0.303 3.661 3.960 0.007 0.000 0.253 49 G HA3 -0.303 3.661 3.960 0.007 0.000 0.253 49 G C 0.182 175.083 174.900 0.001 0.000 0.979 49 G CA 0.094 45.190 45.100 -0.008 0.000 0.641 49 G HN 0.869 nan 8.290 nan 0.000 0.530 50 R N 1.084 121.589 120.500 0.008 0.000 2.502 50 R HA 0.486 4.830 4.340 0.007 0.000 0.292 50 R C 0.975 177.286 176.300 0.018 0.000 0.998 50 R CA 0.416 56.523 56.100 0.010 0.000 1.056 50 R CB 0.100 30.403 30.300 0.006 0.000 0.939 50 R HN 0.783 nan 8.270 nan 0.000 0.411 51 A N 5.505 128.336 122.820 0.017 0.000 2.462 51 A HA 0.113 4.437 4.320 0.007 0.000 0.243 51 A C 0.365 177.970 177.584 0.036 0.000 1.076 51 A CA -0.375 51.677 52.037 0.024 0.000 0.773 51 A CB 0.234 19.247 19.000 0.022 0.000 1.010 51 A HN 0.880 nan 8.150 nan 0.000 0.493 52 I N 1.256 121.853 120.570 0.044 0.000 2.638 52 I HA 0.392 4.567 4.170 0.007 0.000 0.286 52 I C 0.581 176.732 176.117 0.057 0.000 1.088 52 I CA 0.584 61.920 61.300 0.060 0.000 1.397 52 I CB 1.135 39.173 38.000 0.063 0.000 1.414 52 I HN 0.718 nan 8.210 nan 0.000 0.566 53 T N 2.591 117.188 114.554 0.071 0.000 2.868 53 T HA 0.193 4.547 4.350 0.007 0.000 0.306 53 T C 0.718 175.474 174.700 0.095 0.000 1.224 53 T CA 0.006 62.148 62.100 0.071 0.000 1.012 53 T CB 1.435 70.338 68.868 0.058 0.000 1.221 53 T HN 0.746 nan 8.240 nan 0.000 0.499 54 T N -0.561 114.048 114.554 0.092 0.000 3.098 54 T HA -0.031 4.324 4.350 0.007 0.000 0.266 54 T C 1.595 176.381 174.700 0.144 0.000 1.145 54 T CA 1.503 63.675 62.100 0.119 0.000 1.092 54 T CB -0.738 68.193 68.868 0.105 0.000 0.908 54 T HN 0.734 nan 8.240 nan 0.000 0.526 55 T N -1.656 112.971 114.554 0.121 0.000 3.107 55 T HA 0.142 4.497 4.350 0.007 0.000 0.249 55 T C 0.166 174.953 174.700 0.145 0.000 1.096 55 T CA -0.503 61.669 62.100 0.120 0.000 1.012 55 T CB -0.216 68.704 68.868 0.086 0.000 0.977 55 T HN 0.181 nan 8.240 nan 0.000 0.527 56 D N 2.605 123.110 120.400 0.174 0.000 2.424 56 D HA 0.231 4.875 4.640 0.007 0.000 0.244 56 D C 0.432 176.906 176.300 0.290 0.000 1.134 56 D CA 0.040 54.162 54.000 0.204 0.000 0.881 56 D CB 0.801 41.723 40.800 0.204 0.000 1.191 56 D HN 0.347 nan 8.370 nan 0.000 0.445 57 R N 1.302 121.935 120.500 0.222 0.000 2.679 57 R HA 0.510 4.854 4.340 0.007 0.000 0.269 57 R C -0.074 176.363 176.300 0.230 0.000 1.076 57 R CA -0.232 55.948 56.100 0.134 0.000 1.160 57 R CB 0.526 30.858 30.300 0.052 0.000 1.054 57 R HN 0.454 nan 8.270 nan 0.000 0.507 58 F N -2.817 117.090 119.950 -0.072 0.000 2.741 58 F HA 0.472 5.004 4.527 0.008 0.000 0.313 58 F C -1.043 174.481 175.800 -0.461 0.000 1.153 58 F CA -1.549 56.278 58.000 -0.288 0.000 0.931 58 F CB 1.058 39.983 39.000 -0.125 0.000 1.335 58 F HN 0.132 nan 8.300 nan 0.000 0.460 59 R N 1.401 121.484 120.500 -0.694 0.000 2.234 59 R HA 0.455 4.799 4.340 0.007 0.000 0.324 59 R C 0.710 176.938 176.300 -0.120 0.000 1.054 59 R CA -0.087 55.730 56.100 -0.472 0.000 0.912 59 R CB 1.708 31.704 30.300 -0.506 0.000 1.030 59 R HN 0.785 nan 8.270 nan 0.000 0.455 60 V N 0.928 120.791 119.914 -0.084 0.000 3.623 60 V HA 0.193 4.317 4.120 0.007 0.000 0.271 60 V C 1.156 177.322 176.094 0.121 0.000 1.248 60 V CA 0.754 63.118 62.300 0.107 0.000 1.156 60 V CB -0.765 31.068 31.823 0.017 0.000 0.870 60 V HN 1.046 nan 8.190 nan 0.000 0.453 61 G N 1.408 110.246 108.800 0.063 0.000 2.634 61 G HA2 -0.384 3.580 3.960 0.007 0.000 0.309 61 G HA3 -0.384 3.580 3.960 0.007 0.000 0.309 61 G C 0.929 175.881 174.900 0.087 0.000 1.265 61 G CA 0.731 45.890 45.100 0.098 0.000 0.998 61 G HN 0.748 nan 8.290 nan 0.000 0.551 62 S N 0.050 115.834 115.700 0.139 0.000 2.547 62 S HA 0.056 4.530 4.470 0.007 0.000 0.235 62 S C 2.403 176.948 174.600 -0.091 0.000 0.980 62 S CA 1.189 59.453 58.200 0.108 0.000 0.941 62 S CB -0.133 63.244 63.200 0.296 0.000 0.763 62 S HN 0.730 nan 8.310 nan 0.000 0.532 63 V N 1.783 121.723 119.914 0.043 0.000 2.568 63 V HA -0.202 3.922 4.120 0.007 0.000 0.253 63 V C 2.362 178.524 176.094 0.113 0.000 1.072 63 V CA 1.880 64.238 62.300 0.097 0.000 1.084 63 V CB -1.434 30.572 31.823 0.305 0.000 0.676 63 V HN 0.513 nan 8.190 nan 0.000 0.469 64 T N -0.250 114.332 114.554 0.047 0.000 2.778 64 T HA -0.268 4.087 4.350 0.007 0.000 0.269 64 T C 1.877 176.618 174.700 0.068 0.000 1.050 64 T CA 1.596 63.722 62.100 0.043 0.000 1.137 64 T CB -0.269 68.599 68.868 0.001 0.000 0.860 64 T HN 0.558 nan 8.240 nan 0.000 0.468 65 K N 0.949 121.264 120.400 -0.142 0.000 2.152 65 K HA -0.047 4.278 4.320 0.007 0.000 0.206 65 K C 2.696 179.238 176.600 -0.096 0.000 1.048 65 K CA 1.348 57.425 56.287 -0.350 0.000 0.933 65 K CB -0.176 31.776 32.500 -0.913 0.000 0.721 65 K HN 0.219 nan 8.250 nan 0.000 0.447 66 S N 0.724 116.427 115.700 0.005 0.000 2.383 66 S HA -0.070 4.405 4.470 0.007 0.000 0.227 66 S C 1.674 176.376 174.600 0.170 0.000 1.026 66 S CA 1.090 59.399 58.200 0.182 0.000 0.981 66 S CB -0.253 63.168 63.200 0.369 0.000 0.818 66 S HN 0.183 nan 8.310 nan 0.000 0.472 67 F N 2.152 122.095 119.950 -0.012 0.000 2.102 67 F HA -0.093 4.438 4.527 0.007 0.000 0.298 67 F C 2.786 178.697 175.800 0.185 0.000 1.105 67 F CA 1.026 58.972 58.000 -0.089 0.000 1.239 67 F CB -0.886 37.788 39.000 -0.542 0.000 0.991 67 F HN 0.082 nan 8.300 nan 0.000 0.474 68 S N 0.070 116.045 115.700 0.459 0.000 2.370 68 S HA -0.235 4.240 4.470 0.007 0.000 0.226 68 S C 2.343 177.154 174.600 0.351 0.000 1.033 68 S CA 1.164 59.645 58.200 0.468 0.000 1.011 68 S CB -0.787 62.745 63.200 0.553 0.000 0.852 68 S HN 0.384 nan 8.310 nan 0.000 0.457 69 A N 0.950 124.006 122.820 0.393 0.000 1.933 69 A HA -0.025 4.299 4.320 0.007 0.000 0.218 69 A C 2.327 180.013 177.584 0.170 0.000 1.175 69 A CA 1.331 53.549 52.037 0.301 0.000 0.628 69 A CB -0.813 18.387 19.000 0.333 0.000 0.814 69 A HN 0.343 nan 8.150 nan 0.000 0.444 70 V N -0.420 119.597 119.914 0.171 0.000 2.343 70 V HA -0.230 3.894 4.120 0.007 0.000 0.247 70 V C 2.579 178.726 176.094 0.089 0.000 1.051 70 V CA 2.017 64.382 62.300 0.109 0.000 1.036 70 V CB -0.670 31.239 31.823 0.144 0.000 0.654 70 V HN 0.381 nan 8.190 nan 0.000 0.451 71 V N -0.321 119.663 119.914 0.117 0.000 2.295 71 V HA -0.245 3.879 4.120 0.007 0.000 0.246 71 V C 2.295 178.384 176.094 -0.007 0.000 1.049 71 V CA 1.942 64.267 62.300 0.043 0.000 1.024 71 V CB -0.500 31.333 31.823 0.018 0.000 0.648 71 V HN 0.440 nan 8.190 nan 0.000 0.447 72 L N -0.803 120.418 121.223 -0.002 0.000 2.083 72 L HA -0.188 4.157 4.340 0.007 0.000 0.209 72 L C 2.339 179.179 176.870 -0.049 0.000 1.083 72 L CA 1.467 56.274 54.840 -0.056 0.000 0.752 72 L CB -0.447 41.575 42.059 -0.061 0.000 0.899 72 L HN 0.310 nan 8.230 nan 0.000 0.433 73 L N -1.106 120.108 121.223 -0.015 0.000 2.156 73 L HA -0.160 4.184 4.340 0.007 0.000 0.208 73 L C 2.620 179.471 176.870 -0.033 0.000 1.095 73 L CA 0.844 55.669 54.840 -0.025 0.000 0.770 73 L CB -0.365 41.687 42.059 -0.012 0.000 0.914 73 L HN 0.316 nan 8.230 nan 0.000 0.439 74 Q N -0.030 119.754 119.800 -0.026 0.000 2.119 74 Q HA -0.168 4.176 4.340 0.007 0.000 0.201 74 Q C 2.345 178.317 176.000 -0.046 0.000 0.972 74 Q CA 1.207 56.992 55.803 -0.030 0.000 0.847 74 Q CB -0.104 28.622 28.738 -0.020 0.000 0.903 74 Q HN 0.530 nan 8.270 nan 0.000 0.433 75 L N 0.001 121.185 121.223 -0.064 0.000 2.131 75 L HA -0.166 4.178 4.340 0.007 0.000 0.210 75 L C 2.310 179.129 176.870 -0.085 0.000 1.092 75 L CA 0.633 55.420 54.840 -0.089 0.000 0.759 75 L CB -0.461 41.521 42.059 -0.129 0.000 0.903 75 L HN 0.103 nan 8.230 nan 0.000 0.435 76 V N -0.361 119.507 119.914 -0.077 0.000 2.295 76 V HA -0.283 3.841 4.120 0.007 0.000 0.246 76 V C 2.116 178.183 176.094 -0.046 0.000 1.049 76 V CA 1.876 64.139 62.300 -0.063 0.000 1.024 76 V CB -0.491 31.300 31.823 -0.053 0.000 0.648 76 V HN 0.400 nan 8.190 nan 0.000 0.447 77 D N 0.057 120.432 120.400 -0.041 0.000 2.149 77 D HA -0.174 4.470 4.640 0.007 0.000 0.198 77 D C 2.117 178.398 176.300 -0.032 0.000 0.990 77 D CA 1.267 55.247 54.000 -0.033 0.000 0.839 77 D CB -0.155 40.626 40.800 -0.031 0.000 0.948 77 D HN 0.571 nan 8.370 nan 0.000 0.460 78 E N -0.786 119.391 120.200 -0.037 0.000 2.502 78 E HA 0.174 4.528 4.350 0.007 0.000 0.194 78 E C 1.186 177.767 176.600 -0.033 0.000 1.062 78 E CA 0.357 56.737 56.400 -0.035 0.000 0.867 78 E CB 0.275 29.951 29.700 -0.040 0.000 0.888 78 E HN 0.275 nan 8.360 nan 0.000 0.510 79 G N 1.783 110.563 108.800 -0.034 0.000 2.148 79 G HA2 -0.353 3.611 3.960 0.007 0.000 0.254 79 G HA3 -0.353 3.611 3.960 0.007 0.000 0.254 79 G C 0.786 175.670 174.900 -0.026 0.000 0.981 79 G CA 0.685 45.771 45.100 -0.024 0.000 0.670 79 G HN 0.267 nan 8.290 nan 0.000 0.528 80 K N -1.317 119.050 120.400 -0.055 0.000 2.379 80 K HA 0.469 4.793 4.320 0.007 0.000 0.194 80 K C 0.379 176.894 176.600 -0.141 0.000 1.031 80 K CA 0.295 56.536 56.287 -0.076 0.000 1.037 80 K CB 0.591 33.029 32.500 -0.104 0.000 0.824 80 K HN 0.353 nan 8.250 nan 0.000 0.516 81 L N 0.610 121.745 121.223 -0.146 0.000 2.455 81 L HA 0.360 4.704 4.340 0.007 0.000 0.264 81 L C -2.050 174.784 176.870 -0.059 0.000 0.968 81 L CA -0.567 54.127 54.840 -0.244 0.000 0.827 81 L CB 2.108 43.980 42.059 -0.311 0.000 1.317 81 L HN -0.162 nan 8.230 nan 0.000 0.407 82 D N 4.137 124.574 120.400 0.062 0.000 2.344 82 D HA 0.285 4.929 4.640 0.007 0.000 0.239 82 D C 0.955 177.291 176.300 0.060 0.000 1.064 82 D CA -0.315 53.728 54.000 0.071 0.000 0.829 82 D CB 1.686 42.553 40.800 0.111 0.000 1.129 82 D HN 0.682 nan 8.370 nan 0.000 0.506 83 L N 2.271 123.502 121.223 0.013 0.000 2.187 83 L HA -0.106 4.238 4.340 0.007 0.000 0.213 83 L C 1.140 178.024 176.870 0.023 0.000 1.100 83 L CA 0.957 55.799 54.840 0.004 0.000 0.765 83 L CB 0.026 42.078 42.059 -0.010 0.000 0.904 83 L HN 0.369 nan 8.230 nan 0.000 0.437 84 D N -0.101 120.317 120.400 0.030 0.000 2.363 84 D HA 0.192 4.837 4.640 0.007 0.000 0.214 84 D C 0.756 177.074 176.300 0.029 0.000 1.093 84 D CA 0.148 54.161 54.000 0.023 0.000 0.837 84 D CB 0.472 41.279 40.800 0.013 0.000 0.948 84 D HN 0.170 nan 8.370 nan 0.000 0.507 85 A N 0.658 123.515 122.820 0.062 0.000 2.351 85 A HA 0.287 4.612 4.320 0.007 0.000 0.257 85 A C 0.694 178.297 177.584 0.032 0.000 1.087 85 A CA -0.225 51.834 52.037 0.038 0.000 0.798 85 A CB 0.702 19.735 19.000 0.055 0.000 1.033 85 A HN 0.055 nan 8.150 nan 0.000 0.488 86 S N 0.784 116.463 115.700 -0.035 0.000 2.558 86 S HA 0.069 4.543 4.470 0.007 0.000 0.291 86 S C 1.417 176.016 174.600 -0.003 0.000 1.306 86 S CA -0.105 58.076 58.200 -0.032 0.000 1.056 86 S CB 0.157 63.313 63.200 -0.072 0.000 0.836 86 S HN 0.739 nan 8.310 nan 0.000 0.504 87 V N 5.060 124.991 119.914 0.029 0.000 2.332 87 V HA -0.173 3.951 4.120 0.007 0.000 0.248 87 V C 2.166 178.281 176.094 0.036 0.000 1.055 87 V CA 2.123 64.463 62.300 0.068 0.000 1.038 87 V CB -0.843 30.992 31.823 0.019 0.000 0.651 87 V HN 0.792 nan 8.190 nan 0.000 0.450 88 N N -0.260 118.426 118.700 -0.022 0.000 2.520 88 N HA -0.105 4.640 4.740 0.007 0.000 0.185 88 N C 1.777 177.221 175.510 -0.111 0.000 1.068 88 N CA 1.272 54.295 53.050 -0.044 0.000 0.911 88 N CB -0.387 38.076 38.487 -0.040 0.000 0.961 88 N HN 0.452 nan 8.380 nan 0.000 0.446 89 T N -0.173 114.246 114.554 -0.225 0.000 2.833 89 T HA -0.101 4.253 4.350 0.007 0.000 0.269 89 T C 1.112 175.528 174.700 -0.472 0.000 1.054 89 T CA 1.199 63.050 62.100 -0.416 0.000 1.135 89 T CB -0.132 68.327 68.868 -0.681 0.000 0.869 89 T HN 0.338 nan 8.240 nan 0.000 0.466 90 Y N -0.214 120.056 120.300 -0.049 0.000 2.503 90 Y HA 0.436 4.991 4.550 0.007 0.000 0.277 90 Y C 0.933 176.799 175.900 -0.057 0.000 1.102 90 Y CA -0.057 58.009 58.100 -0.057 0.000 1.261 90 Y CB 0.314 38.732 38.460 -0.071 0.000 1.096 90 Y HN 0.037 nan 8.280 nan 0.000 0.546 91 L N 3.735 125.006 121.223 0.080 0.000 2.502 91 L HA 0.349 4.693 4.340 0.007 0.000 0.247 91 L C -2.580 174.289 176.870 -0.000 0.000 1.180 91 L CA -1.931 52.926 54.840 0.028 0.000 0.956 91 L CB 0.857 42.925 42.059 0.015 0.000 1.282 91 L HN -0.184 nan 8.230 nan 0.000 0.470 92 P HA -0.002 nan 4.420 nan 0.000 0.264 92 P C 0.936 178.229 177.300 -0.012 0.000 1.193 92 P CA 0.824 63.910 63.100 -0.023 0.000 0.763 92 P CB 1.138 32.822 31.700 -0.027 0.000 0.810 93 G N 2.348 111.140 108.800 -0.013 0.000 2.187 93 G HA2 -0.327 3.637 3.960 0.007 0.000 0.261 93 G HA3 -0.327 3.637 3.960 0.007 0.000 0.261 93 G C 0.583 175.484 174.900 0.002 0.000 1.000 93 G CA 0.391 45.488 45.100 -0.006 0.000 0.718 93 G HN 0.551 nan 8.290 nan 0.000 0.519 94 L N -0.650 120.574 121.223 0.002 0.000 2.027 94 L HA 0.389 4.733 4.340 0.007 0.000 0.206 94 L C 1.521 178.399 176.870 0.014 0.000 1.074 94 L CA 1.658 56.503 54.840 0.008 0.000 0.745 94 L CB -0.041 42.020 42.059 0.005 0.000 0.898 94 L HN 0.375 nan 8.230 nan 0.000 0.433 95 L N -0.135 121.094 121.223 0.010 0.000 2.334 95 L HA 0.340 4.685 4.340 0.007 0.000 0.270 95 L C -1.388 175.491 176.870 0.014 0.000 1.018 95 L CA -1.741 53.109 54.840 0.017 0.000 0.811 95 L CB 0.862 42.930 42.059 0.015 0.000 1.271 95 L HN -0.104 nan 8.230 nan 0.000 0.443 96 P HA -0.036 nan 4.420 nan 0.000 0.229 96 P C -0.351 176.956 177.300 0.011 0.000 1.160 96 P CA 0.859 63.969 63.100 0.016 0.000 0.777 96 P CB 0.246 31.959 31.700 0.022 0.000 0.814 97 D N -0.348 120.058 120.400 0.011 0.000 2.696 97 D HA 0.109 4.753 4.640 0.007 0.000 0.251 97 D C 0.122 176.422 176.300 0.001 0.000 1.188 97 D CA -0.404 53.600 54.000 0.007 0.000 0.876 97 D CB 1.031 41.839 40.800 0.014 0.000 1.334 97 D HN -0.362 nan 8.370 nan 0.000 0.540 98 D N 1.778 122.174 120.400 -0.007 0.000 2.350 98 D HA -0.039 4.605 4.640 0.007 0.000 0.216 98 D C 1.417 177.710 176.300 -0.012 0.000 0.968 98 D CA 0.403 54.394 54.000 -0.016 0.000 0.894 98 D CB 0.368 41.154 40.800 -0.024 0.000 0.909 98 D HN 0.244 nan 8.370 nan 0.000 0.520 99 R N 0.259 120.756 120.500 -0.004 0.000 2.323 99 R HA 0.117 4.462 4.340 0.007 0.000 0.198 99 R C 0.343 176.646 176.300 0.004 0.000 0.988 99 R CA -0.052 56.048 56.100 -0.001 0.000 1.041 99 R CB -0.266 30.036 30.300 0.004 0.000 0.926 99 R HN 0.279 nan 8.270 nan 0.000 0.476 100 I N 2.290 122.862 120.570 0.004 0.000 2.379 100 I HA -0.023 4.151 4.170 0.007 0.000 0.290 100 I C 0.993 177.111 176.117 0.002 0.000 1.063 100 I CA 0.082 61.385 61.300 0.005 0.000 1.351 100 I CB 0.875 38.880 38.000 0.007 0.000 1.410 100 I HN -0.018 nan 8.210 nan 0.000 0.505 101 T N 2.184 116.740 114.554 0.004 0.000 2.936 101 T HA 0.332 4.687 4.350 0.007 0.000 0.282 101 T C 1.151 175.851 174.700 -0.001 0.000 1.003 101 T CA -0.865 61.240 62.100 0.009 0.000 1.005 101 T CB 1.957 70.833 68.868 0.013 0.000 1.097 101 T HN 0.209 nan 8.240 nan 0.000 0.532 102 V N 1.014 120.935 119.914 0.011 0.000 2.343 102 V HA -0.103 4.021 4.120 0.007 0.000 0.247 102 V C 2.996 179.061 176.094 -0.049 0.000 1.051 102 V CA 2.023 64.304 62.300 -0.031 0.000 1.036 102 V CB -0.984 30.831 31.823 -0.014 0.000 0.654 102 V HN 0.925 nan 8.190 nan 0.000 0.451 103 R N -0.275 120.215 120.500 -0.017 0.000 2.096 103 R HA -0.200 4.144 4.340 0.007 0.000 0.235 103 R C 2.391 178.694 176.300 0.005 0.000 1.127 103 R CA 1.755 57.852 56.100 -0.004 0.000 0.968 103 R CB -0.143 30.162 30.300 0.009 0.000 0.861 103 R HN 0.606 nan 8.270 nan 0.000 0.440 104 Q N -0.487 119.315 119.800 0.003 0.000 2.119 104 Q HA -0.107 4.237 4.340 0.007 0.000 0.201 104 Q C 2.147 178.129 176.000 -0.030 0.000 0.972 104 Q CA 1.498 57.309 55.803 0.012 0.000 0.847 104 Q CB 0.106 28.853 28.738 0.015 0.000 0.903 104 Q HN 0.177 nan 8.270 nan 0.000 0.433 105 V N 0.863 120.730 119.914 -0.079 0.000 2.295 105 V HA -0.280 3.844 4.120 0.007 0.000 0.246 105 V C 2.088 178.022 176.094 -0.266 0.000 1.049 105 V CA 1.779 63.978 62.300 -0.168 0.000 1.024 105 V CB -0.369 31.336 31.823 -0.197 0.000 0.648 105 V HN 0.447 nan 8.190 nan 0.000 0.447 106 M N 0.338 119.820 119.600 -0.198 0.000 2.476 106 M HA -0.061 4.423 4.480 0.007 0.000 0.262 106 M C 1.688 178.089 176.300 0.168 0.000 1.079 106 M CA 1.536 56.785 55.300 -0.084 0.000 1.104 106 M CB -0.234 32.371 32.600 0.008 0.000 1.409 106 M HN 0.538 nan 8.290 nan 0.000 0.467 107 S N -2.311 113.444 115.700 0.093 0.000 2.593 107 S HA 0.106 4.580 4.470 0.007 0.000 0.236 107 S C 0.217 174.928 174.600 0.185 0.000 0.991 107 S CA -0.516 57.854 58.200 0.283 0.000 0.963 107 S CB -0.300 63.068 63.200 0.278 0.000 0.865 107 S HN 0.499 nan 8.310 nan 0.000 0.488 108 H N 1.153 120.256 119.070 0.055 0.000 2.770 108 H HA -0.102 4.458 4.556 0.007 0.000 0.309 108 H C 0.292 175.574 175.328 -0.076 0.000 1.206 108 H CA 1.027 56.989 56.048 -0.143 0.000 1.147 108 H CB -1.618 27.847 29.762 -0.495 0.000 1.422 108 H HN 0.606 nan 8.280 nan 0.000 0.420 109 R N -0.076 120.471 120.500 0.077 0.000 2.543 109 R HA 0.103 4.448 4.340 0.007 0.000 0.323 109 R C 1.688 178.016 176.300 0.047 0.000 1.002 109 R CA 0.709 56.861 56.100 0.087 0.000 1.106 109 R CB 0.594 30.967 30.300 0.123 0.000 1.280 109 R HN 0.304 nan 8.270 nan 0.000 0.549 110 S N -0.710 115.004 115.700 0.023 0.000 2.496 110 S HA 0.062 4.537 4.470 0.007 0.000 0.224 110 S C 1.627 176.246 174.600 0.032 0.000 0.996 110 S CA 0.630 58.841 58.200 0.019 0.000 0.927 110 S CB 0.356 63.557 63.200 0.001 0.000 0.774 110 S HN 0.442 nan 8.310 nan 0.000 0.524 111 G N 1.012 109.833 108.800 0.034 0.000 2.205 111 G HA2 -0.246 3.718 3.960 0.007 0.000 0.261 111 G HA3 -0.246 3.718 3.960 0.007 0.000 0.261 111 G C 0.010 174.952 174.900 0.069 0.000 0.980 111 G CA 0.294 45.423 45.100 0.048 0.000 0.632 111 G HN 0.556 nan 8.290 nan 0.000 0.533 112 L N 0.540 121.802 121.223 0.065 0.000 2.455 112 L HA 0.344 4.688 4.340 0.007 0.000 0.272 112 L C 1.098 178.036 176.870 0.113 0.000 1.174 112 L CA -0.997 53.904 54.840 0.102 0.000 0.869 112 L CB 0.316 42.429 42.059 0.091 0.000 1.130 112 L HN 0.243 nan 8.230 nan 0.000 0.474 113 Y N 3.238 123.556 120.300 0.030 0.000 2.610 113 Y HA -0.090 4.465 4.550 0.007 0.000 0.332 113 Y C 0.582 176.462 175.900 -0.033 0.000 1.201 113 Y CA -0.096 57.988 58.100 -0.028 0.000 1.465 113 Y CB 0.415 38.840 38.460 -0.058 0.000 1.283 113 Y HN 0.495 nan 8.280 nan 0.000 0.563 114 D N 5.681 125.606 120.400 -0.792 0.000 2.352 114 D HA -0.048 4.597 4.640 0.007 0.000 0.245 114 D C 0.525 176.338 176.300 -0.811 0.000 1.224 114 D CA -0.178 53.440 54.000 -0.636 0.000 0.879 114 D CB 0.077 40.584 40.800 -0.488 0.000 1.057 114 D HN 0.682 nan 8.370 nan 0.000 0.491 115 Y N 1.607 121.793 120.300 -0.190 0.000 2.384 115 Y HA -0.200 4.354 4.550 0.007 0.000 0.289 115 Y C 2.058 177.878 175.900 -0.134 0.000 1.152 115 Y CA 1.422 59.500 58.100 -0.036 0.000 1.258 115 Y CB -1.200 37.273 38.460 0.023 0.000 0.979 115 Y HN 0.300 nan 8.280 nan 0.000 0.549 116 T N -2.369 111.718 114.554 -0.778 0.000 3.007 116 T HA -0.122 4.233 4.350 0.007 0.000 0.270 116 T C 1.324 175.818 174.700 -0.343 0.000 1.107 116 T CA 1.163 62.957 62.100 -0.510 0.000 1.118 116 T CB -0.781 67.946 68.868 -0.235 0.000 0.889 116 T HN 0.640 nan 8.240 nan 0.000 0.506 117 N N 1.293 119.812 118.700 -0.301 0.000 2.381 117 N HA -0.092 4.652 4.740 0.007 0.000 0.182 117 N C 0.970 176.449 175.510 -0.051 0.000 1.025 117 N CA 1.084 54.040 53.050 -0.157 0.000 0.888 117 N CB -0.089 38.263 38.487 -0.225 0.000 0.965 117 N HN 0.451 nan 8.380 nan 0.000 0.438 118 D N 1.157 121.542 120.400 -0.025 0.000 2.091 118 D HA -0.044 4.600 4.640 0.007 0.000 0.199 118 D C 2.001 178.236 176.300 -0.108 0.000 0.980 118 D CA 0.976 55.001 54.000 0.041 0.000 0.831 118 D CB -0.131 40.770 40.800 0.168 0.000 0.987 118 D HN 0.201 nan 8.370 nan 0.000 0.460 119 M N -0.626 118.780 119.600 -0.323 0.000 2.117 119 M HA -0.096 4.389 4.480 0.007 0.000 0.262 119 M C 0.532 176.516 176.300 -0.526 0.000 1.065 119 M CA 1.198 56.129 55.300 -0.615 0.000 1.114 119 M CB 0.026 31.845 32.600 -1.302 0.000 1.361 119 M HN -0.069 nan 8.290 nan 0.000 0.408 120 F N -0.920 118.985 119.950 -0.075 0.000 2.791 120 F HA 0.436 4.967 4.527 0.007 0.000 0.308 120 F C 1.599 177.372 175.800 -0.044 0.000 1.138 120 F CA -0.678 57.271 58.000 -0.085 0.000 1.294 120 F CB -1.300 37.607 39.000 -0.155 0.000 0.975 120 F HN -0.037 nan 8.300 nan 0.000 0.512 121 A N -0.539 122.334 122.820 0.090 0.000 1.940 121 A HA -0.136 4.188 4.320 0.007 0.000 0.219 121 A C 1.188 178.819 177.584 0.078 0.000 1.176 121 A CA 1.243 53.324 52.037 0.072 0.000 0.631 121 A CB -0.331 18.701 19.000 0.053 0.000 0.814 121 A HN 0.410 nan 8.150 nan 0.000 0.446 122 Q N -0.949 118.905 119.800 0.090 0.000 2.322 122 Q HA 0.361 4.705 4.340 0.007 0.000 0.265 122 Q C 0.314 176.380 176.000 0.110 0.000 0.985 122 Q CA -0.222 55.630 55.803 0.081 0.000 0.849 122 Q CB 1.649 30.428 28.738 0.068 0.000 1.274 122 Q HN 0.338 nan 8.270 nan 0.000 0.449 123 T N 0.876 115.477 114.554 0.078 0.000 2.614 123 T HA -0.123 4.231 4.350 0.007 0.000 0.263 123 T C 1.760 176.515 174.700 0.092 0.000 1.055 123 T CA 1.314 63.447 62.100 0.056 0.000 1.162 123 T CB 0.058 68.923 68.868 -0.006 0.000 0.863 123 T HN 0.335 nan 8.240 nan 0.000 0.414 124 V N 2.291 122.258 119.914 0.088 0.000 2.379 124 V HA -0.053 4.071 4.120 0.007 0.000 0.245 124 V C -0.617 175.581 176.094 0.173 0.000 1.044 124 V CA 1.418 63.804 62.300 0.144 0.000 1.036 124 V CB -1.542 30.343 31.823 0.103 0.000 0.664 124 V HN 0.351 nan 8.190 nan 0.000 0.453 125 P HA -0.119 nan 4.420 nan 0.000 0.216 125 P C 1.715 179.092 177.300 0.129 0.000 1.150 125 P CA 1.873 65.035 63.100 0.102 0.000 0.837 125 P CB -0.283 31.462 31.700 0.076 0.000 0.786 126 G N -1.065 107.848 108.800 0.187 0.000 2.402 126 G HA2 -0.271 3.693 3.960 0.007 0.000 0.216 126 G HA3 -0.271 3.693 3.960 0.007 0.000 0.216 126 G C 1.376 176.489 174.900 0.354 0.000 1.162 126 G CA 0.215 45.471 45.100 0.259 0.000 0.777 126 G HN 0.168 nan 8.290 nan 0.000 0.539 127 F N 1.553 121.599 119.950 0.160 0.000 2.095 127 F HA -0.053 4.478 4.527 0.006 0.000 0.298 127 F C 2.417 178.281 175.800 0.106 0.000 1.104 127 F CA 1.983 60.035 58.000 0.086 0.000 1.232 127 F CB -0.284 38.704 39.000 -0.020 0.000 0.987 127 F HN 0.292 nan 8.300 nan 0.000 0.475 128 E N -0.911 119.247 120.200 -0.070 0.000 2.204 128 E HA -0.205 4.149 4.350 0.007 0.000 0.195 128 E C 2.319 178.856 176.600 -0.106 0.000 0.990 128 E CA 1.010 57.309 56.400 -0.168 0.000 0.821 128 E CB -0.233 29.457 29.700 -0.017 0.000 0.750 128 E HN 0.428 nan 8.360 nan 0.000 0.477 129 S N -0.347 115.345 115.700 -0.012 0.000 2.371 129 S HA -0.111 4.363 4.470 0.007 0.000 0.224 129 S C 2.011 176.636 174.600 0.043 0.000 1.029 129 S CA 1.328 59.540 58.200 0.020 0.000 0.978 129 S CB 0.044 63.274 63.200 0.050 0.000 0.833 129 S HN 0.320 nan 8.310 nan 0.000 0.466 130 V N 1.302 121.269 119.914 0.089 0.000 3.471 130 V HA 0.239 4.363 4.120 0.007 0.000 0.258 130 V C 2.163 178.381 176.094 0.206 0.000 1.192 130 V CA 0.814 63.258 62.300 0.240 0.000 1.116 130 V CB -0.844 31.185 31.823 0.344 0.000 0.792 130 V HN 0.591 nan 8.190 nan 0.000 0.459 131 R N 3.203 123.663 120.500 -0.067 0.000 2.152 131 R HA -0.087 4.257 4.340 0.007 0.000 0.232 131 R C 1.325 177.623 176.300 -0.004 0.000 1.117 131 R CA 1.997 58.032 56.100 -0.108 0.000 0.981 131 R CB -0.849 29.025 30.300 -0.711 0.000 0.870 131 R HN 0.712 nan 8.270 nan 0.000 0.451 132 N N 0.538 119.212 118.700 -0.044 0.000 2.282 132 N HA 0.114 4.858 4.740 0.007 0.000 0.240 132 N C -0.806 174.667 175.510 -0.062 0.000 1.182 132 N CA -0.348 52.674 53.050 -0.046 0.000 0.874 132 N CB 0.529 38.975 38.487 -0.068 0.000 1.126 132 N HN 0.137 nan 8.380 nan 0.000 0.516 133 K N 0.134 120.505 120.400 -0.048 0.000 2.098 133 K HA 0.511 4.835 4.320 0.007 0.000 0.258 133 K C -0.819 175.659 176.600 -0.203 0.000 0.973 133 K CA -0.802 55.356 56.287 -0.215 0.000 0.898 133 K CB 2.483 34.732 32.500 -0.419 0.000 1.057 133 K HN -0.170 nan 8.250 nan 0.000 0.447 134 V N 3.934 123.671 119.914 -0.295 0.000 2.409 134 V HA 0.376 4.500 4.120 0.007 0.000 0.291 134 V C -0.926 175.017 176.094 -0.251 0.000 1.020 134 V CA -0.737 61.468 62.300 -0.158 0.000 0.848 134 V CB 0.446 32.195 31.823 -0.123 0.000 0.990 134 V HN 0.535 nan 8.190 nan 0.000 0.430 135 F N 2.268 122.260 119.950 0.069 0.000 2.458 135 F HA 0.609 5.140 4.527 0.007 0.000 0.330 135 F C 0.916 176.703 175.800 -0.022 0.000 1.082 135 F CA -0.480 57.535 58.000 0.024 0.000 0.995 135 F CB 2.025 41.036 39.000 0.018 0.000 1.170 135 F HN 0.534 nan 8.300 nan 0.000 0.478 136 S N 1.312 117.113 115.700 0.169 0.000 2.632 136 S HA 0.228 4.703 4.470 0.007 0.000 0.267 136 S C 0.815 175.434 174.600 0.033 0.000 1.276 136 S CA -0.498 57.739 58.200 0.062 0.000 0.998 136 S CB 0.418 63.668 63.200 0.085 0.000 0.953 136 S HN 0.626 nan 8.310 nan 0.000 0.547 137 Y N 0.526 120.862 120.300 0.061 0.000 2.114 137 Y HA -0.236 4.318 4.550 0.007 0.000 0.282 137 Y C 3.059 178.953 175.900 -0.011 0.000 1.165 137 Y CA 2.007 60.112 58.100 0.010 0.000 1.148 137 Y CB -0.484 37.979 38.460 0.005 0.000 0.972 137 Y HN 0.734 nan 8.280 nan 0.000 0.504 138 Q N 0.777 120.683 119.800 0.176 0.000 2.135 138 Q HA -0.195 4.149 4.340 0.007 0.000 0.204 138 Q C 1.452 177.487 176.000 0.059 0.000 0.981 138 Q CA 2.068 57.928 55.803 0.096 0.000 0.856 138 Q CB -0.359 28.430 28.738 0.084 0.000 0.902 138 Q HN 0.377 nan 8.270 nan 0.000 0.425 139 D N -0.267 120.176 120.400 0.072 0.000 2.123 139 D HA -0.164 4.480 4.640 0.007 0.000 0.196 139 D C 1.834 178.103 176.300 -0.053 0.000 0.992 139 D CA 1.316 55.359 54.000 0.072 0.000 0.833 139 D CB -0.128 40.801 40.800 0.215 0.000 0.954 139 D HN 0.348 nan 8.370 nan 0.000 0.455 140 L N 0.383 121.497 121.223 -0.182 0.000 2.072 140 L HA -0.107 4.237 4.340 0.007 0.000 0.205 140 L C 2.402 179.073 176.870 -0.332 0.000 1.079 140 L CA 0.389 54.906 54.840 -0.538 0.000 0.752 140 L CB -0.235 41.396 42.059 -0.713 0.000 0.906 140 L HN 0.017 nan 8.230 nan 0.000 0.436 141 I N 0.010 120.518 120.570 -0.103 0.000 2.226 141 I HA -0.244 3.930 4.170 0.007 0.000 0.245 141 I C 2.553 178.687 176.117 0.027 0.000 1.100 141 I CA 1.667 62.968 61.300 0.002 0.000 1.374 141 I CB -1.503 36.517 38.000 0.033 0.000 1.057 141 I HN 0.257 nan 8.210 nan 0.000 0.413 142 T N 1.700 116.264 114.554 0.016 0.000 2.788 142 T HA -0.119 4.235 4.350 0.007 0.000 0.268 142 T C 2.156 176.891 174.700 0.058 0.000 1.044 142 T CA 1.068 63.191 62.100 0.038 0.000 1.139 142 T CB -0.298 68.592 68.868 0.036 0.000 0.867 142 T HN 0.236 nan 8.240 nan 0.000 0.454 143 L N 0.735 121.978 121.223 0.033 0.000 2.046 143 L HA -0.125 4.220 4.340 0.007 0.000 0.208 143 L C 2.879 179.894 176.870 0.242 0.000 1.077 143 L CA 1.239 56.141 54.840 0.102 0.000 0.747 143 L CB -0.658 41.414 42.059 0.021 0.000 0.896 143 L HN 0.292 nan 8.230 nan 0.000 0.432 144 S N 0.220 116.073 115.700 0.254 0.000 2.370 144 S HA -0.148 4.326 4.470 0.007 0.000 0.226 144 S C 1.879 176.656 174.600 0.296 0.000 1.033 144 S CA 1.196 59.619 58.200 0.372 0.000 1.011 144 S CB -0.206 63.185 63.200 0.318 0.000 0.852 144 S HN 0.350 nan 8.310 nan 0.000 0.457 145 L N 0.688 122.019 121.223 0.179 0.000 2.552 145 L HA 0.093 4.437 4.340 0.007 0.000 0.227 145 L C 2.217 179.136 176.870 0.081 0.000 1.146 145 L CA 0.561 55.473 54.840 0.119 0.000 0.858 145 L CB -0.299 41.807 42.059 0.079 0.000 0.969 145 L HN 0.289 nan 8.230 nan 0.000 0.451 146 K N -0.955 119.498 120.400 0.089 0.000 2.362 146 K HA -0.030 4.294 4.320 0.007 0.000 0.200 146 K C 0.370 176.864 176.600 -0.176 0.000 1.046 146 K CA 0.630 56.898 56.287 -0.032 0.000 0.952 146 K CB -0.014 32.461 32.500 -0.042 0.000 0.753 146 K HN 0.420 nan 8.250 nan 0.000 0.466 147 H N -0.840 118.145 119.070 -0.141 0.000 2.533 147 H HA 0.247 4.807 4.556 0.007 0.000 0.343 147 H C 0.447 175.710 175.328 -0.108 0.000 1.160 147 H CA -0.712 55.183 56.048 -0.254 0.000 1.218 147 H CB 1.696 31.029 29.762 -0.714 0.000 1.566 147 H HN 0.105 nan 8.280 nan 0.000 0.522 148 G N 0.439 109.255 108.800 0.027 0.000 2.563 148 G HA2 0.334 4.298 3.960 0.007 0.000 0.283 148 G HA3 0.334 4.298 3.960 0.007 0.000 0.283 148 G C 0.299 175.257 174.900 0.096 0.000 1.309 148 G CA -0.403 44.727 45.100 0.050 0.000 1.022 148 G HN 0.504 nan 8.290 nan 0.000 0.501 149 V N -2.055 117.911 119.914 0.087 0.000 3.096 149 V HA 0.400 4.524 4.120 0.007 0.000 0.306 149 V C 1.353 177.506 176.094 0.099 0.000 1.088 149 V CA 0.723 63.084 62.300 0.101 0.000 1.129 149 V CB 0.959 32.826 31.823 0.073 0.000 1.014 149 V HN 0.953 nan 8.190 nan 0.000 0.486 150 T N -1.053 113.564 114.554 0.105 0.000 3.060 150 T HA 0.236 4.590 4.350 0.007 0.000 0.249 150 T C 0.473 175.213 174.700 0.067 0.000 1.079 150 T CA 0.338 62.495 62.100 0.094 0.000 1.013 150 T CB -0.845 68.082 68.868 0.099 0.000 0.975 150 T HN 1.095 nan 8.240 nan 0.000 0.518 151 N N -0.133 118.602 118.700 0.059 0.000 3.185 151 N HA 0.433 5.177 4.740 0.007 0.000 0.238 151 N C -1.287 174.251 175.510 0.046 0.000 1.451 151 N CA -0.864 52.216 53.050 0.051 0.000 0.888 151 N CB 1.266 39.784 38.487 0.051 0.000 1.413 151 N HN 0.145 nan 8.380 nan 0.000 0.511 152 A N 0.187 123.032 122.820 0.042 0.000 2.425 152 A HA 0.467 4.791 4.320 0.007 0.000 0.242 152 A C -2.291 175.316 177.584 0.039 0.000 1.077 152 A CA -0.859 51.201 52.037 0.037 0.000 0.781 152 A CB -0.755 18.266 19.000 0.034 0.000 1.020 152 A HN 0.508 nan 8.150 nan 0.000 0.494 153 P HA 0.242 nan 4.420 nan 0.000 0.263 153 P C 0.997 178.320 177.300 0.037 0.000 1.195 153 P CA 1.904 65.023 63.100 0.032 0.000 0.762 153 P CB 0.585 32.299 31.700 0.024 0.000 0.799 154 G N 3.189 112.016 108.800 0.045 0.000 2.234 154 G HA2 -0.352 3.613 3.960 0.007 0.000 0.260 154 G HA3 -0.352 3.613 3.960 0.007 0.000 0.260 154 G C 1.089 176.031 174.900 0.070 0.000 0.987 154 G CA 0.375 45.509 45.100 0.056 0.000 0.625 154 G HN 0.661 nan 8.290 nan 0.000 0.532 155 A N -0.497 122.361 122.820 0.064 0.000 2.072 155 A HA 0.772 5.096 4.320 0.007 0.000 0.216 155 A C 1.332 178.967 177.584 0.084 0.000 1.156 155 A CA 1.922 53.999 52.037 0.067 0.000 0.701 155 A CB -0.022 19.010 19.000 0.054 0.000 0.816 155 A HN 2.229 nan 8.150 nan 0.000 0.458 156 A N -1.724 121.153 122.820 0.096 0.000 2.549 156 A HA 0.531 4.855 4.320 0.007 0.000 0.297 156 A C -1.168 176.511 177.584 0.158 0.000 1.061 156 A CA -0.530 51.580 52.037 0.122 0.000 0.690 156 A CB 0.404 19.458 19.000 0.089 0.000 1.287 156 A HN 0.525 nan 8.150 nan 0.000 0.402 157 Y N 1.842 122.193 120.300 0.084 0.000 2.436 157 Y HA 0.510 5.064 4.550 0.007 0.000 0.336 157 Y C 0.435 176.381 175.900 0.077 0.000 1.049 157 Y CA 0.736 58.894 58.100 0.097 0.000 1.294 157 Y CB 0.876 39.403 38.460 0.112 0.000 1.179 157 Y HN 0.703 nan 8.280 nan 0.000 0.520 158 S N 7.071 122.440 115.700 -0.552 0.000 2.673 158 S HA 0.182 4.656 4.470 0.007 0.000 0.256 158 S C -1.492 172.787 174.600 -0.536 0.000 1.141 158 S CA -0.599 57.338 58.200 -0.437 0.000 1.109 158 S CB -0.230 62.878 63.200 -0.154 0.000 1.101 158 S HN 0.680 nan 8.310 nan 0.000 0.471 159 Y N 3.945 123.714 120.300 -0.885 0.000 2.717 159 Y HA 0.375 4.929 4.550 0.007 0.000 0.330 159 Y C 0.339 175.960 175.900 -0.465 0.000 1.217 159 Y CA 1.243 58.803 58.100 -0.900 0.000 1.506 159 Y CB 0.534 38.569 38.460 -0.709 0.000 1.268 159 Y HN 0.579 nan 8.280 nan 0.000 0.561 160 S N 5.702 121.152 115.700 -0.416 0.000 2.668 160 S HA 0.254 4.729 4.470 0.007 0.000 0.277 160 S C 0.245 174.847 174.600 0.003 0.000 1.170 160 S CA -0.966 57.178 58.200 -0.093 0.000 0.994 160 S CB 0.573 63.755 63.200 -0.030 0.000 1.051 160 S HN 0.908 nan 8.310 nan 0.000 0.484 161 N N 2.683 121.417 118.700 0.056 0.000 2.192 161 N HA -0.116 4.628 4.740 0.007 0.000 0.188 161 N C 1.372 177.062 175.510 0.300 0.000 1.013 161 N CA 1.846 55.013 53.050 0.195 0.000 0.863 161 N CB -0.280 38.287 38.487 0.132 0.000 0.990 161 N HN 0.682 nan 8.380 nan 0.000 0.430 162 T N 1.701 116.410 114.554 0.258 0.000 2.737 162 T HA -0.098 4.256 4.350 0.007 0.000 0.269 162 T C 1.591 176.409 174.700 0.196 0.000 1.040 162 T CA 0.896 63.201 62.100 0.342 0.000 1.142 162 T CB -0.186 68.847 68.868 0.276 0.000 0.861 162 T HN 0.283 nan 8.240 nan 0.000 0.456 163 N N 0.719 119.507 118.700 0.146 0.000 2.149 163 N HA -0.050 4.694 4.740 0.007 0.000 0.188 163 N C 1.255 176.671 175.510 -0.156 0.000 1.019 163 N CA 1.180 54.218 53.050 -0.020 0.000 0.857 163 N CB -0.392 38.062 38.487 -0.055 0.000 0.997 163 N HN 0.400 nan 8.380 nan 0.000 0.426 164 F N -0.085 119.902 119.950 0.062 0.000 2.749 164 F HA 0.155 4.686 4.527 0.007 0.000 0.300 164 F C 2.000 177.869 175.800 0.116 0.000 1.103 164 F CA -0.146 57.902 58.000 0.080 0.000 1.342 164 F CB 0.072 39.144 39.000 0.119 0.000 1.098 164 F HN -0.215 nan 8.300 nan 0.000 0.586 165 V N -0.876 119.188 119.914 0.249 0.000 2.307 165 V HA -0.237 3.887 4.120 0.007 0.000 0.245 165 V C 2.275 178.380 176.094 0.019 0.000 1.045 165 V CA 1.532 63.970 62.300 0.230 0.000 1.024 165 V CB -0.646 31.331 31.823 0.257 0.000 0.651 165 V HN 0.122 nan 8.190 nan 0.000 0.449 166 V N 0.522 120.412 119.914 -0.040 0.000 2.332 166 V HA -0.314 3.811 4.120 0.007 0.000 0.248 166 V C 2.750 178.703 176.094 -0.236 0.000 1.055 166 V CA 2.150 64.368 62.300 -0.137 0.000 1.038 166 V CB -1.251 30.501 31.823 -0.119 0.000 0.651 166 V HN 0.568 nan 8.190 nan 0.000 0.450 167 A N 0.500 123.147 122.820 -0.288 0.000 1.883 167 A HA -0.162 4.162 4.320 0.007 0.000 0.217 167 A C 2.437 179.870 177.584 -0.253 0.000 1.186 167 A CA 2.202 54.051 52.037 -0.314 0.000 0.624 167 A CB -1.308 17.435 19.000 -0.429 0.000 0.822 167 A HN 0.549 nan 8.150 nan 0.000 0.444 168 G N -1.149 107.499 108.800 -0.254 0.000 2.418 168 G HA2 -0.234 3.730 3.960 0.007 0.000 0.217 168 G HA3 -0.234 3.730 3.960 0.007 0.000 0.217 168 G C 1.656 176.096 174.900 -0.766 0.000 1.158 168 G CA 1.130 45.979 45.100 -0.418 0.000 0.771 168 G HN 0.460 nan 8.290 nan 0.000 0.545 169 M N -0.136 118.922 119.600 -0.904 0.000 2.117 169 M HA 0.035 4.519 4.480 0.007 0.000 0.262 169 M C 2.493 178.585 176.300 -0.346 0.000 1.065 169 M CA 1.189 56.107 55.300 -0.636 0.000 1.114 169 M CB -0.160 32.165 32.600 -0.457 0.000 1.361 169 M HN 0.219 nan 8.290 nan 0.000 0.408 170 L N -0.182 120.863 121.223 -0.296 0.000 2.017 170 L HA -0.240 4.104 4.340 0.007 0.000 0.208 170 L C 2.292 179.013 176.870 -0.248 0.000 1.073 170 L CA 1.242 55.939 54.840 -0.238 0.000 0.745 170 L CB -0.572 41.339 42.059 -0.245 0.000 0.894 170 L HN 0.340 nan 8.230 nan 0.000 0.432 171 I N -0.320 120.094 120.570 -0.261 0.000 2.163 171 I HA -0.299 3.875 4.170 0.007 0.000 0.243 171 I C 2.491 178.477 176.117 -0.219 0.000 1.085 171 I CA 1.467 62.625 61.300 -0.236 0.000 1.347 171 I CB -0.313 37.535 38.000 -0.253 0.000 1.044 171 I HN 0.300 nan 8.210 nan 0.000 0.408 172 E N 0.548 120.614 120.200 -0.223 0.000 2.072 172 E HA -0.265 4.089 4.350 0.007 0.000 0.191 172 E C 2.063 178.579 176.600 -0.141 0.000 0.985 172 E CA 1.008 57.316 56.400 -0.153 0.000 0.801 172 E CB -0.068 29.576 29.700 -0.093 0.000 0.750 172 E HN 0.215 nan 8.360 nan 0.000 0.452 173 K N 1.513 121.826 120.400 -0.145 0.000 2.057 173 K HA -0.095 4.229 4.320 0.007 0.000 0.206 173 K C 1.905 178.432 176.600 -0.121 0.000 1.050 173 K CA 1.114 57.337 56.287 -0.107 0.000 0.935 173 K CB -0.273 32.177 32.500 -0.082 0.000 0.715 173 K HN 0.071 nan 8.250 nan 0.000 0.439 174 L N 0.196 121.326 121.223 -0.157 0.000 2.240 174 L HA -0.041 4.303 4.340 0.007 0.000 0.211 174 L C 2.090 178.849 176.870 -0.184 0.000 1.106 174 L CA 1.540 56.283 54.840 -0.162 0.000 0.793 174 L CB -0.517 41.413 42.059 -0.214 0.000 0.927 174 L HN 0.417 nan 8.230 nan 0.000 0.446 175 T N -4.827 109.590 114.554 -0.228 0.000 3.015 175 T HA 0.194 4.548 4.350 0.007 0.000 0.250 175 T C 1.538 175.902 174.700 -0.560 0.000 1.057 175 T CA 0.525 62.421 62.100 -0.341 0.000 1.066 175 T CB 0.603 69.297 68.868 -0.290 0.000 0.959 175 T HN 0.364 nan 8.240 nan 0.000 0.488 176 G N 1.207 109.798 108.800 -0.347 0.000 2.155 176 G HA2 -0.231 3.733 3.960 0.007 0.000 0.257 176 G HA3 -0.231 3.733 3.960 0.007 0.000 0.257 176 G C -0.082 174.679 174.900 -0.231 0.000 0.983 176 G CA 0.601 45.533 45.100 -0.281 0.000 0.676 176 G HN 0.844 nan 8.290 nan 0.000 0.528 177 H N -0.450 118.580 119.070 -0.066 0.000 2.797 177 H HA 0.666 5.227 4.556 0.009 0.000 0.362 177 H C 0.625 175.905 175.328 -0.080 0.000 1.183 177 H CA -0.507 55.500 56.048 -0.068 0.000 1.197 177 H CB 1.525 31.234 29.762 -0.088 0.000 1.835 177 H HN 0.361 nan 8.280 nan 0.000 0.567 178 S N 0.129 115.884 115.700 0.091 0.000 2.593 178 S HA 0.010 4.484 4.470 0.007 0.000 0.269 178 S C 1.594 176.120 174.600 -0.123 0.000 1.334 178 S CA -0.206 58.004 58.200 0.016 0.000 1.015 178 S CB 0.994 64.222 63.200 0.047 0.000 0.912 178 S HN 0.612 nan 8.310 nan 0.000 0.541 179 V N -0.354 119.432 119.914 -0.214 0.000 2.490 179 V HA -0.037 4.088 4.120 0.007 0.000 0.250 179 V C 2.591 178.231 176.094 -0.758 0.000 1.061 179 V CA 1.720 63.642 62.300 -0.628 0.000 1.064 179 V CB -2.047 29.306 31.823 -0.783 0.000 0.670 179 V HN 1.034 nan 8.190 nan 0.000 0.461 180 A N 0.834 123.443 122.820 -0.351 0.000 1.917 180 A HA -0.213 4.111 4.320 0.007 0.000 0.219 180 A C 2.377 179.875 177.584 -0.144 0.000 1.182 180 A CA 2.907 54.891 52.037 -0.089 0.000 0.633 180 A CB -1.452 17.680 19.000 0.221 0.000 0.819 180 A HN 0.574 nan 8.150 nan 0.000 0.448 181 T N -0.198 114.272 114.554 -0.141 0.000 2.746 181 T HA -0.104 4.250 4.350 0.007 0.000 0.267 181 T C 1.850 176.428 174.700 -0.203 0.000 1.039 181 T CA 1.487 63.496 62.100 -0.151 0.000 1.142 181 T CB -0.217 68.556 68.868 -0.157 0.000 0.866 181 T HN 0.497 nan 8.240 nan 0.000 0.444 182 E N 0.458 120.507 120.200 -0.251 0.000 2.072 182 E HA -0.071 4.283 4.350 0.007 0.000 0.191 182 E C 2.080 178.512 176.600 -0.281 0.000 0.985 182 E CA 1.025 57.282 56.400 -0.238 0.000 0.801 182 E CB -0.417 29.126 29.700 -0.261 0.000 0.750 182 E HN 0.564 nan 8.360 nan 0.000 0.452 183 Y N 1.407 121.454 120.300 -0.422 0.000 2.128 183 Y HA -0.219 4.335 4.550 0.006 0.000 0.284 183 Y C 2.687 178.000 175.900 -0.979 0.000 1.154 183 Y CA 1.355 58.992 58.100 -0.773 0.000 1.149 183 Y CB -0.981 36.800 38.460 -1.132 0.000 0.976 183 Y HN 0.092 nan 8.280 nan 0.000 0.505 184 Q N 0.592 120.045 119.800 -0.579 0.000 2.050 184 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 184 Q C 1.647 177.555 176.000 -0.155 0.000 0.980 184 Q CA 2.253 57.863 55.803 -0.321 0.000 0.840 184 Q CB -0.480 28.202 28.738 -0.093 0.000 0.898 184 Q HN 0.613 nan 8.270 nan 0.000 0.424 185 N N -1.177 117.439 118.700 -0.140 0.000 2.250 185 N HA -0.028 4.716 4.740 0.007 0.000 0.181 185 N C 1.477 176.957 175.510 -0.051 0.000 1.017 185 N CA 0.716 53.719 53.050 -0.078 0.000 0.866 185 N CB 0.064 38.500 38.487 -0.084 0.000 0.985 185 N HN 0.115 nan 8.380 nan 0.000 0.429 186 R N -0.302 120.160 120.500 -0.064 0.000 2.265 186 R HA 0.268 4.612 4.340 0.007 0.000 0.194 186 R C 1.112 177.430 176.300 0.029 0.000 0.931 186 R CA 0.465 56.556 56.100 -0.015 0.000 1.032 186 R CB 0.519 30.810 30.300 -0.014 0.000 0.980 186 R HN 0.257 nan 8.270 nan 0.000 0.497 187 I N -2.111 118.475 120.570 0.026 0.000 3.814 187 I HA 0.040 4.214 4.170 0.007 0.000 0.264 187 I C 0.915 177.185 176.117 0.256 0.000 1.145 187 I CA 0.010 61.405 61.300 0.159 0.000 1.375 187 I CB -0.076 38.076 38.000 0.253 0.000 1.638 187 I HN -0.137 nan 8.210 nan 0.000 0.432 188 F N 1.890 121.866 119.950 0.044 0.000 2.134 188 F HA -0.114 4.416 4.527 0.005 0.000 0.299 188 F C 2.707 178.488 175.800 -0.030 0.000 1.097 188 F CA 1.407 59.391 58.000 -0.027 0.000 1.264 188 F CB -1.844 37.094 39.000 -0.105 0.000 1.001 188 F HN 0.004 nan 8.300 nan 0.000 0.479 189 T N 1.368 116.018 114.554 0.159 0.000 2.701 189 T HA -0.061 4.293 4.350 0.007 0.000 0.263 189 T C -0.321 174.418 174.700 0.065 0.000 1.040 189 T CA 1.502 63.649 62.100 0.079 0.000 1.147 189 T CB -1.271 67.623 68.868 0.043 0.000 0.865 189 T HN 0.090 nan 8.240 nan 0.000 0.426 190 P HA 0.049 nan 4.420 nan 0.000 0.218 190 P C 1.125 178.460 177.300 0.059 0.000 1.148 190 P CA 0.947 64.077 63.100 0.050 0.000 0.822 190 P CB -0.193 31.532 31.700 0.043 0.000 0.784 191 L N -1.531 119.745 121.223 0.088 0.000 2.592 191 L HA 0.173 4.517 4.340 0.007 0.000 0.227 191 L C 0.647 177.553 176.870 0.061 0.000 1.127 191 L CA 0.034 54.923 54.840 0.082 0.000 0.884 191 L CB -0.972 41.163 42.059 0.127 0.000 1.065 191 L HN 0.109 nan 8.230 nan 0.000 0.457 192 N N 1.503 120.233 118.700 0.050 0.000 2.727 192 N HA -0.191 4.553 4.740 0.007 0.000 0.251 192 N C -0.257 175.247 175.510 -0.010 0.000 1.040 192 N CA -0.156 52.906 53.050 0.020 0.000 0.712 192 N CB -0.604 37.893 38.487 0.018 0.000 0.912 192 N HN 0.332 nan 8.380 nan 0.000 0.545 193 L N 2.227 123.433 121.223 -0.028 0.000 2.387 193 L HA 0.098 4.442 4.340 0.007 0.000 0.267 193 L C 2.024 178.735 176.870 -0.264 0.000 1.197 193 L CA 0.050 54.813 54.840 -0.128 0.000 1.070 193 L CB 0.028 41.989 42.059 -0.164 0.000 1.349 193 L HN 0.313 nan 8.230 nan 0.000 0.422 194 T N -4.016 110.431 114.554 -0.179 0.000 3.072 194 T HA -0.077 4.278 4.350 0.007 0.000 0.266 194 T C 0.906 175.453 174.700 -0.255 0.000 1.127 194 T CA 0.540 62.526 62.100 -0.190 0.000 1.107 194 T CB -0.006 68.825 68.868 -0.062 0.000 0.910 194 T HN 0.346 nan 8.240 nan 0.000 0.513 195 D N 1.226 121.473 120.400 -0.256 0.000 2.368 195 D HA 0.166 4.810 4.640 0.007 0.000 0.218 195 D C -0.192 175.882 176.300 -0.376 0.000 1.112 195 D CA 0.169 54.077 54.000 -0.153 0.000 0.834 195 D CB 0.616 41.379 40.800 -0.062 0.000 0.953 195 D HN 0.371 nan 8.370 nan 0.000 0.505 196 T N 0.604 114.615 114.554 -0.905 0.000 2.797 196 T HA 0.537 4.892 4.350 0.007 0.000 0.279 196 T C -0.426 173.386 174.700 -1.480 0.000 0.991 196 T CA -0.378 61.078 62.100 -1.074 0.000 0.979 196 T CB 1.011 69.166 68.868 -1.187 0.000 0.943 196 T HN -0.200 nan 8.240 nan 0.000 0.444 197 F N 1.269 120.833 119.950 -0.643 0.000 2.626 197 F HA 0.553 5.083 4.527 0.004 0.000 0.311 197 F C -0.930 174.849 175.800 -0.036 0.000 1.088 197 F CA -1.319 56.532 58.000 -0.249 0.000 0.949 197 F CB 1.765 40.667 39.000 -0.163 0.000 1.322 197 F HN 0.511 nan 8.300 nan 0.000 0.461 198 Y N 1.731 122.204 120.300 0.289 0.000 2.373 198 Y HA 0.490 5.044 4.550 0.006 0.000 0.327 198 Y C -0.222 175.797 175.900 0.198 0.000 1.036 198 Y CA -0.871 57.361 58.100 0.221 0.000 1.265 198 Y CB 1.472 40.140 38.460 0.346 0.000 1.108 198 Y HN 0.429 nan 8.280 nan 0.000 0.471 199 V N 1.481 121.356 119.914 -0.065 0.000 3.427 199 V HA 0.242 4.366 4.120 0.007 0.000 0.305 199 V C 0.415 176.440 176.094 -0.116 0.000 1.412 199 V CA 0.030 62.309 62.300 -0.035 0.000 1.086 199 V CB -1.111 30.663 31.823 -0.081 0.000 0.964 199 V HN 0.842 nan 8.190 nan 0.000 0.439 200 H N 3.949 122.789 119.070 -0.382 0.000 3.115 200 H HA 0.170 4.730 4.556 0.007 0.000 0.324 200 H C -1.258 174.005 175.328 -0.108 0.000 1.007 200 H CA 0.119 55.990 56.048 -0.296 0.000 1.385 200 H CB 1.197 30.682 29.762 -0.461 0.000 1.351 200 H HN 0.295 nan 8.280 nan 0.000 0.592 201 P HA 0.062 nan 4.420 nan 0.000 0.258 201 P C -0.407 176.720 177.300 -0.289 0.000 1.416 201 P CA -0.178 62.492 63.100 -0.717 0.000 0.927 201 P CB 0.194 31.464 31.700 -0.717 0.000 1.444 202 D N 1.280 121.557 120.400 -0.206 0.000 2.423 202 D HA -0.007 4.637 4.640 0.007 0.000 0.238 202 D C 1.299 177.525 176.300 -0.123 0.000 1.142 202 D CA 0.641 54.557 54.000 -0.141 0.000 0.884 202 D CB 1.173 41.900 40.800 -0.122 0.000 1.199 202 D HN 0.040 nan 8.370 nan 0.000 0.438 203 T N -0.739 113.759 114.554 -0.094 0.000 3.044 203 T HA 0.143 4.497 4.350 0.007 0.000 0.250 203 T C 0.910 175.557 174.700 -0.089 0.000 1.081 203 T CA -0.351 61.709 62.100 -0.066 0.000 1.040 203 T CB 0.014 68.862 68.868 -0.033 0.000 0.962 203 T HN 0.094 nan 8.240 nan 0.000 0.506 204 V N 2.476 122.319 119.914 -0.117 0.000 2.649 204 V HA 0.354 4.478 4.120 0.007 0.000 0.292 204 V C 0.303 176.248 176.094 -0.249 0.000 1.055 204 V CA -0.843 61.365 62.300 -0.154 0.000 1.023 204 V CB 1.053 32.803 31.823 -0.122 0.000 0.992 204 V HN 0.445 nan 8.190 nan 0.000 0.480 205 I N 6.999 127.335 120.570 -0.389 0.000 2.304 205 I HA 0.301 4.475 4.170 0.007 0.000 0.291 205 I C -2.134 173.727 176.117 -0.427 0.000 1.018 205 I CA -1.853 59.142 61.300 -0.508 0.000 1.260 205 I CB 1.443 38.977 38.000 -0.778 0.000 1.390 205 I HN 0.445 nan 8.210 nan 0.000 0.475 206 P HA 0.201 nan 4.420 nan 0.000 0.271 206 P C 0.385 177.549 177.300 -0.227 0.000 1.216 206 P CA 0.516 63.366 63.100 -0.418 0.000 0.776 206 P CB 0.680 31.870 31.700 -0.850 0.000 0.881 207 G N 2.303 111.064 108.800 -0.066 0.000 2.741 207 G HA2 -0.166 3.798 3.960 0.007 0.000 0.222 207 G HA3 -0.166 3.798 3.960 0.007 0.000 0.222 207 G C -0.583 174.406 174.900 0.148 0.000 1.364 207 G CA -0.639 44.480 45.100 0.031 0.000 0.866 207 G HN 0.600 nan 8.290 nan 0.000 0.555 208 T N 2.539 117.150 114.554 0.095 0.000 2.834 208 T HA 0.537 4.891 4.350 0.007 0.000 0.298 208 T C 0.400 175.175 174.700 0.124 0.000 0.966 208 T CA 0.991 63.122 62.100 0.052 0.000 1.141 208 T CB 0.193 69.078 68.868 0.029 0.000 0.905 208 T HN 0.977 nan 8.240 nan 0.000 0.535 209 H N -0.254 118.850 119.070 0.057 0.000 2.985 209 H HA 0.699 5.258 4.556 0.006 0.000 0.360 209 H C -0.827 174.583 175.328 0.136 0.000 1.221 209 H CA -1.362 54.744 56.048 0.096 0.000 1.121 209 H CB 1.145 30.944 29.762 0.061 0.000 1.854 209 H HN 0.626 nan 8.280 nan 0.000 0.551 210 A N 2.121 125.140 122.820 0.333 0.000 2.450 210 A HA 0.166 4.491 4.320 0.007 0.000 0.255 210 A C 0.020 177.829 177.584 0.375 0.000 1.096 210 A CA -0.505 51.712 52.037 0.299 0.000 0.778 210 A CB -0.380 18.823 19.000 0.339 0.000 1.031 210 A HN 0.657 nan 8.150 nan 0.000 0.494 211 N N 0.665 119.462 118.700 0.161 0.000 2.503 211 N HA 0.462 5.206 4.740 0.007 0.000 0.267 211 N C 0.332 175.580 175.510 -0.438 0.000 1.214 211 N CA 0.620 53.643 53.050 -0.045 0.000 0.959 211 N CB 1.022 39.383 38.487 -0.212 0.000 1.142 211 N HN 0.784 nan 8.380 nan 0.000 0.455 212 G N 0.151 108.502 108.800 -0.748 0.000 2.371 212 G HA2 0.504 4.468 3.960 0.007 0.000 0.326 212 G HA3 0.504 4.468 3.960 0.007 0.000 0.326 212 G C -1.428 172.832 174.900 -1.066 0.000 1.127 212 G CA -0.231 44.152 45.100 -1.195 0.000 0.885 212 G HN 0.410 nan 8.290 nan 0.000 0.477 213 Y N 1.448 121.500 120.300 -0.414 0.000 2.363 213 Y HA 0.311 4.865 4.550 0.007 0.000 0.325 213 Y C -0.018 175.699 175.900 -0.305 0.000 0.984 213 Y CA -0.930 57.005 58.100 -0.275 0.000 1.248 213 Y CB 1.957 40.301 38.460 -0.193 0.000 1.116 213 Y HN 0.464 nan 8.280 nan 0.000 0.470 214 L N 3.797 124.890 121.223 -0.217 0.000 2.360 214 L HA 0.376 4.720 4.340 0.007 0.000 0.276 214 L C 0.190 176.979 176.870 -0.135 0.000 1.121 214 L CA 0.420 55.103 54.840 -0.261 0.000 0.845 214 L CB 0.544 42.359 42.059 -0.406 0.000 1.143 214 L HN 0.565 nan 8.230 nan 0.000 0.452 215 T N 7.974 122.451 114.554 -0.128 0.000 2.794 215 T HA 0.327 4.682 4.350 0.007 0.000 0.296 215 T C -2.350 172.317 174.700 -0.055 0.000 0.949 215 T CA -0.792 61.266 62.100 -0.070 0.000 1.101 215 T CB 0.620 69.455 68.868 -0.055 0.000 0.905 215 T HN 0.532 nan 8.240 nan 0.000 0.516 216 P HA 0.220 nan 4.420 nan 0.000 0.274 216 P C 0.230 177.526 177.300 -0.007 0.000 1.246 216 P CA -0.383 62.710 63.100 -0.012 0.000 0.795 216 P CB 0.912 32.613 31.700 0.002 0.000 1.006 217 D N -0.485 119.918 120.400 0.004 0.000 2.219 217 D HA -0.073 4.571 4.640 0.007 0.000 0.205 217 D C 0.059 176.364 176.300 0.008 0.000 0.970 217 D CA 1.336 55.341 54.000 0.008 0.000 0.851 217 D CB -0.110 40.700 40.800 0.017 0.000 0.943 217 D HN 0.455 nan 8.370 nan 0.000 0.488 218 E N 0.512 120.717 120.200 0.008 0.000 2.257 218 E HA 0.384 4.738 4.350 0.007 0.000 0.278 218 E C -0.192 176.409 176.600 0.002 0.000 1.049 218 E CA -0.222 56.182 56.400 0.007 0.000 0.876 218 E CB 0.906 30.610 29.700 0.008 0.000 1.035 218 E HN 0.062 nan 8.360 nan 0.000 0.419 219 A N 3.018 125.838 122.820 0.001 0.000 2.567 219 A HA 0.382 4.706 4.320 0.007 0.000 0.240 219 A C 1.494 179.075 177.584 -0.005 0.000 1.053 219 A CA 0.641 52.676 52.037 -0.003 0.000 0.755 219 A CB -0.510 18.489 19.000 -0.002 0.000 0.978 219 A HN 0.960 nan 8.150 nan 0.000 0.507 220 G N 1.622 110.416 108.800 -0.009 0.000 2.184 220 G HA2 -0.022 3.942 3.960 0.007 0.000 0.264 220 G HA3 -0.022 3.942 3.960 0.007 0.000 0.264 220 G C 0.917 175.809 174.900 -0.012 0.000 0.975 220 G CA 0.684 45.776 45.100 -0.013 0.000 0.642 220 G HN 1.988 nan 8.290 nan 0.000 0.536 221 G N 0.010 108.805 108.800 -0.009 0.000 2.539 221 G HA2 0.683 4.647 3.960 0.007 0.000 0.258 221 G HA3 0.683 4.647 3.960 0.007 0.000 0.258 221 G C 0.619 175.513 174.900 -0.010 0.000 1.202 221 G CA 0.527 45.624 45.100 -0.006 0.000 0.851 221 G HN 1.565 nan 8.290 nan 0.000 0.556 222 A N 0.726 123.543 122.820 -0.005 0.000 2.498 222 A HA 0.421 4.746 4.320 0.007 0.000 0.239 222 A C 0.742 178.326 177.584 -0.001 0.000 1.068 222 A CA -0.256 51.776 52.037 -0.008 0.000 0.766 222 A CB 0.022 19.023 19.000 0.001 0.000 1.003 222 A HN 0.647 nan 8.150 nan 0.000 0.497 223 L N 1.964 123.181 121.223 -0.010 0.000 2.467 223 L HA 0.232 4.576 4.340 0.007 0.000 0.270 223 L C -0.163 176.747 176.870 0.067 0.000 1.205 223 L CA -0.324 54.526 54.840 0.016 0.000 0.828 223 L CB 0.527 42.581 42.059 -0.008 0.000 1.101 223 L HN 0.410 nan 8.230 nan 0.000 0.479 224 V N 1.330 121.284 119.914 0.068 0.000 2.417 224 V HA 0.129 4.254 4.120 0.007 0.000 0.291 224 V C -0.014 176.114 176.094 0.056 0.000 1.024 224 V CA -0.697 61.645 62.300 0.071 0.000 0.861 224 V CB 1.635 33.484 31.823 0.043 0.000 0.985 224 V HN 0.647 nan 8.190 nan 0.000 0.436 225 D N 3.489 123.940 120.400 0.085 0.000 2.382 225 D HA 0.049 4.693 4.640 0.007 0.000 0.259 225 D C 0.886 177.143 176.300 -0.072 0.000 1.224 225 D CA 0.305 54.260 54.000 -0.075 0.000 0.894 225 D CB 1.383 42.185 40.800 0.004 0.000 1.127 225 D HN 0.678 nan 8.370 nan 0.000 0.487 226 S N 1.195 116.742 115.700 -0.256 0.000 2.663 226 S HA 0.030 4.504 4.470 0.007 0.000 0.243 226 S C 1.466 176.063 174.600 -0.005 0.000 1.009 226 S CA -0.428 57.647 58.200 -0.207 0.000 0.988 226 S CB 0.380 63.072 63.200 -0.846 0.000 0.896 226 S HN 0.372 nan 8.310 nan 0.000 0.502 227 T N 2.763 117.291 114.554 -0.043 0.000 2.665 227 T HA -0.118 4.236 4.350 0.007 0.000 0.268 227 T C 0.453 175.236 174.700 0.138 0.000 1.035 227 T CA 1.460 63.613 62.100 0.088 0.000 1.151 227 T CB -0.304 68.602 68.868 0.064 0.000 0.862 227 T HN 0.596 nan 8.240 nan 0.000 0.438 228 E N 2.147 122.425 120.200 0.130 0.000 2.055 228 E HA 0.391 4.745 4.350 0.007 0.000 0.274 228 E C -0.250 176.438 176.600 0.146 0.000 0.949 228 E CA -0.440 56.015 56.400 0.092 0.000 0.775 228 E CB 0.802 30.532 29.700 0.049 0.000 1.097 228 E HN 0.563 nan 8.360 nan 0.000 0.404 229 Q N -0.005 119.882 119.800 0.144 0.000 2.534 229 Q HA 0.302 4.646 4.340 0.007 0.000 0.290 229 Q C 0.352 176.422 176.000 0.116 0.000 0.991 229 Q CA -0.825 55.082 55.803 0.174 0.000 0.783 229 Q CB 0.873 29.840 28.738 0.382 0.000 1.470 229 Q HN 0.293 nan 8.270 nan 0.000 0.406 230 T N -2.639 111.986 114.554 0.118 0.000 2.985 230 T HA -0.006 4.348 4.350 0.007 0.000 0.266 230 T C 1.121 175.879 174.700 0.097 0.000 1.076 230 T CA 0.906 63.047 62.100 0.067 0.000 1.135 230 T CB -0.493 68.412 68.868 0.061 0.000 0.890 230 T HN 1.062 nan 8.240 nan 0.000 0.480 231 V N 0.982 120.969 119.914 0.122 0.000 4.112 231 V HA -0.265 3.859 4.120 0.007 0.000 0.233 231 V C 1.786 177.703 176.094 -0.294 0.000 0.458 231 V CA 0.806 62.982 62.300 -0.207 0.000 0.909 231 V CB -3.333 28.345 31.823 -0.242 0.000 0.963 231 V HN 0.639 nan 8.190 nan 0.000 1.260 232 S N 0.513 116.280 115.700 0.111 0.000 2.453 232 S HA -0.082 4.392 4.470 0.007 0.000 0.231 232 S C 1.466 176.219 174.600 0.254 0.000 1.005 232 S CA 1.210 59.577 58.200 0.278 0.000 0.949 232 S CB -0.166 63.342 63.200 0.513 0.000 0.774 232 S HN 1.001 nan 8.310 nan 0.000 0.510 233 W N 0.578 122.101 121.300 0.372 0.000 2.699 233 W HA 0.293 4.958 4.660 0.008 0.000 0.249 233 W C 1.288 177.957 176.519 0.249 0.000 1.280 233 W CA 0.660 58.112 57.345 0.178 0.000 1.345 233 W CB -0.765 28.869 29.460 0.291 0.000 1.128 233 W HN 0.386 nan 8.180 nan 0.000 0.642 234 A N -0.000 122.546 122.820 -0.457 0.000 1.964 234 A HA 0.091 4.415 4.320 0.007 0.000 0.198 234 A C 1.451 178.965 177.584 -0.118 0.000 1.599 234 A CA 0.878 52.721 52.037 -0.323 0.000 0.968 234 A CB -0.150 18.353 19.000 -0.828 0.000 1.029 234 A HN 0.180 nan 8.150 nan 0.000 0.508 235 Q N -0.647 119.016 119.800 -0.229 0.000 2.015 235 Q HA -0.326 4.018 4.340 0.007 0.000 0.393 235 Q C 1.461 177.616 176.000 0.259 0.000 0.701 235 Q CA 2.134 57.896 55.803 -0.069 0.000 0.921 235 Q CB -1.494 27.106 28.738 -0.230 0.000 2.909 235 Q HN 0.882 nan 8.270 nan 0.000 0.814 236 S N 0.029 115.942 115.700 0.355 0.000 2.595 236 S HA 0.188 4.662 4.470 0.007 0.000 0.235 236 S C 1.370 176.180 174.600 0.350 0.000 0.974 236 S CA 0.829 59.254 58.200 0.376 0.000 0.942 236 S CB 0.179 63.568 63.200 0.314 0.000 0.766 236 S HN 0.621 nan 8.310 nan 0.000 0.536 237 A N 0.580 123.571 122.820 0.284 0.000 2.220 237 A HA 0.666 4.990 4.320 0.007 0.000 0.211 237 A C 1.635 179.290 177.584 0.118 0.000 1.176 237 A CA 0.396 52.584 52.037 0.252 0.000 0.834 237 A CB -0.088 19.096 19.000 0.307 0.000 0.868 237 A HN 0.756 nan 8.150 nan 0.000 0.488 238 G N -2.462 106.364 108.800 0.043 0.000 3.988 238 G HA2 0.355 4.319 3.960 0.007 0.000 0.195 238 G HA3 0.355 4.319 3.960 0.007 0.000 0.195 238 G C 0.644 175.479 174.900 -0.107 0.000 1.060 238 G CA 0.738 45.807 45.100 -0.052 0.000 0.847 238 G HN 0.720 nan 8.290 nan 0.000 0.515 239 A N 0.428 123.214 122.820 -0.057 0.000 2.345 239 A HA 0.659 4.984 4.320 0.007 0.000 0.225 239 A C 0.743 178.227 177.584 -0.167 0.000 1.243 239 A CA -0.023 51.909 52.037 -0.175 0.000 0.875 239 A CB 0.222 19.017 19.000 -0.341 0.000 0.929 239 A HN 0.275 nan 8.150 nan 0.000 0.502 240 V N 1.039 120.893 119.914 -0.100 0.000 2.715 240 V HA 0.137 4.261 4.120 0.007 0.000 0.299 240 V C 0.124 176.044 176.094 -0.290 0.000 1.054 240 V CA 0.461 62.631 62.300 -0.216 0.000 1.077 240 V CB 1.053 32.554 31.823 -0.537 0.000 0.972 240 V HN 0.410 nan 8.190 nan 0.000 0.484 241 I N 3.864 124.254 120.570 -0.299 0.000 2.412 241 I HA 0.563 4.737 4.170 0.007 0.000 0.296 241 I C 0.270 176.137 176.117 -0.417 0.000 0.987 241 I CA 0.521 61.626 61.300 -0.324 0.000 1.180 241 I CB 1.800 39.685 38.000 -0.191 0.000 1.340 241 I HN 0.730 nan 8.210 nan 0.000 0.455 242 S N 3.054 118.404 115.700 -0.583 0.000 2.929 242 S HA 0.737 5.211 4.470 0.007 0.000 0.311 242 S C -1.140 173.046 174.600 -0.690 0.000 1.213 242 S CA -0.316 57.544 58.200 -0.567 0.000 0.908 242 S CB 1.515 64.410 63.200 -0.509 0.000 1.287 242 S HN 0.725 nan 8.310 nan 0.000 0.594 243 S N -0.363 115.083 115.700 -0.422 0.000 2.661 243 S HA 0.484 4.958 4.470 0.007 0.000 0.285 243 S C 1.007 175.682 174.600 0.125 0.000 1.138 243 S CA 0.274 58.394 58.200 -0.133 0.000 0.855 243 S CB 0.650 63.856 63.200 0.010 0.000 1.136 243 S HN 1.074 nan 8.310 nan 0.000 0.484 244 T N -1.467 113.316 114.554 0.382 0.000 2.788 244 T HA -0.201 4.153 4.350 0.007 0.000 0.268 244 T C 1.675 176.509 174.700 0.223 0.000 1.044 244 T CA 1.629 63.938 62.100 0.347 0.000 1.139 244 T CB -0.752 68.290 68.868 0.290 0.000 0.867 244 T HN 0.703 nan 8.240 nan 0.000 0.454 245 Q N 0.834 120.729 119.800 0.158 0.000 2.084 245 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 245 Q C 1.735 177.803 176.000 0.113 0.000 0.978 245 Q CA 1.914 57.790 55.803 0.122 0.000 0.844 245 Q CB -0.193 28.597 28.738 0.088 0.000 0.898 245 Q HN 0.489 nan 8.270 nan 0.000 0.426 246 D N 0.226 120.670 120.400 0.074 0.000 2.149 246 D HA -0.087 4.557 4.640 0.007 0.000 0.201 246 D C 1.899 178.280 176.300 0.135 0.000 0.972 246 D CA 0.754 54.784 54.000 0.051 0.000 0.835 246 D CB -0.041 40.719 40.800 -0.068 0.000 0.966 246 D HN 0.294 nan 8.370 nan 0.000 0.476 247 L N 0.660 121.995 121.223 0.187 0.000 2.141 247 L HA -0.133 4.211 4.340 0.007 0.000 0.209 247 L C 1.808 178.916 176.870 0.397 0.000 1.094 247 L CA 0.863 55.901 54.840 0.330 0.000 0.763 247 L CB -0.241 42.068 42.059 0.417 0.000 0.908 247 L HN -0.076 nan 8.230 nan 0.000 0.437 248 D N -0.331 120.251 120.400 0.303 0.000 2.097 248 D HA -0.155 4.490 4.640 0.007 0.000 0.195 248 D C 2.159 178.588 176.300 0.215 0.000 0.989 248 D CA 1.623 55.785 54.000 0.270 0.000 0.827 248 D CB -0.236 40.684 40.800 0.200 0.000 0.966 248 D HN 0.198 nan 8.370 nan 0.000 0.456 249 T N 0.631 115.287 114.554 0.170 0.000 2.684 249 T HA -0.184 4.171 4.350 0.007 0.000 0.267 249 T C 1.709 176.472 174.700 0.106 0.000 1.036 249 T CA 0.970 63.144 62.100 0.123 0.000 1.148 249 T CB -0.508 68.423 68.868 0.104 0.000 0.863 249 T HN 0.130 nan 8.240 nan 0.000 0.436 250 F N 1.184 121.096 119.950 -0.064 0.000 2.075 250 F HA -0.036 4.495 4.527 0.007 0.000 0.297 250 F C 1.719 177.326 175.800 -0.323 0.000 1.113 250 F CA 1.113 58.955 58.000 -0.264 0.000 1.218 250 F CB -0.592 38.120 39.000 -0.479 0.000 0.984 250 F HN 0.098 nan 8.300 nan 0.000 0.472 251 F N -0.185 119.678 119.950 -0.144 0.000 2.259 251 F HA -0.066 4.466 4.527 0.008 0.000 0.298 251 F C 2.940 178.648 175.800 -0.152 0.000 1.088 251 F CA 1.310 59.157 58.000 -0.256 0.000 1.358 251 F CB -1.278 37.696 39.000 -0.044 0.000 1.040 251 F HN 0.071 nan 8.300 nan 0.000 0.505 252 S N 0.086 115.847 115.700 0.102 0.000 2.356 252 S HA -0.206 4.268 4.470 0.007 0.000 0.223 252 S C 2.371 176.958 174.600 -0.022 0.000 1.032 252 S CA 1.309 59.549 58.200 0.067 0.000 1.005 252 S CB -0.525 62.728 63.200 0.087 0.000 0.867 252 S HN 0.295 nan 8.310 nan 0.000 0.449 253 A N 1.228 123.996 122.820 -0.087 0.000 1.898 253 A HA 0.033 4.357 4.320 0.007 0.000 0.216 253 A C 2.158 179.634 177.584 -0.180 0.000 1.181 253 A CA 1.606 53.574 52.037 -0.114 0.000 0.620 253 A CB -0.878 18.058 19.000 -0.107 0.000 0.819 253 A HN 0.572 nan 8.150 nan 0.000 0.442 254 L N -0.924 120.101 121.223 -0.331 0.000 1.994 254 L HA -0.139 4.206 4.340 0.007 0.000 0.208 254 L C 2.265 179.042 176.870 -0.155 0.000 1.071 254 L CA 2.168 56.816 54.840 -0.320 0.000 0.745 254 L CB -0.469 41.279 42.059 -0.518 0.000 0.892 254 L HN 0.290 nan 8.230 nan 0.000 0.431 255 M N -0.674 118.874 119.600 -0.087 0.000 2.319 255 M HA -0.001 4.483 4.480 0.007 0.000 0.265 255 M C 2.216 178.483 176.300 -0.055 0.000 1.068 255 M CA 1.385 56.651 55.300 -0.057 0.000 1.118 255 M CB -1.518 31.083 32.600 0.001 0.000 1.395 255 M HN 0.609 nan 8.290 nan 0.000 0.435 256 S N -0.864 114.811 115.700 -0.043 0.000 2.593 256 S HA 0.323 4.797 4.470 0.007 0.000 0.217 256 S C 1.384 175.959 174.600 -0.042 0.000 0.966 256 S CA 0.447 58.629 58.200 -0.030 0.000 0.914 256 S CB -0.393 62.800 63.200 -0.011 0.000 0.776 256 S HN 0.645 nan 8.310 nan 0.000 0.523 257 G N 1.003 109.767 108.800 -0.061 0.000 2.130 257 G HA2 -0.232 3.732 3.960 0.007 0.000 0.216 257 G HA3 -0.232 3.732 3.960 0.007 0.000 0.216 257 G C 0.433 175.301 174.900 -0.054 0.000 0.999 257 G CA 0.250 45.315 45.100 -0.059 0.000 0.686 257 G HN 0.558 nan 8.290 nan 0.000 0.515 258 Q N -0.924 118.840 119.800 -0.061 0.000 2.408 258 Q HA 0.402 4.746 4.340 0.007 0.000 0.205 258 Q C 2.236 178.207 176.000 -0.048 0.000 0.919 258 Q CA 0.400 56.175 55.803 -0.046 0.000 0.932 258 Q CB 0.307 29.021 28.738 -0.039 0.000 1.058 258 Q HN 0.622 nan 8.270 nan 0.000 0.517 259 L N 0.113 121.293 121.223 -0.071 0.000 2.766 259 L HA 0.348 4.692 4.340 0.007 0.000 0.242 259 L C 0.382 177.225 176.870 -0.044 0.000 1.136 259 L CA -0.015 54.790 54.840 -0.059 0.000 0.933 259 L CB 0.410 42.406 42.059 -0.105 0.000 1.241 259 L HN 0.229 nan 8.230 nan 0.000 0.522 260 M N -3.178 116.394 119.600 -0.047 0.000 3.147 260 M HA 0.369 4.853 4.480 0.007 0.000 0.276 260 M C -0.547 175.728 176.300 -0.041 0.000 1.211 260 M CA -0.783 54.493 55.300 -0.040 0.000 0.820 260 M CB 1.508 34.083 32.600 -0.043 0.000 1.621 260 M HN -0.126 nan 8.290 nan 0.000 0.507 261 S N 0.803 116.480 115.700 -0.037 0.000 2.589 261 S HA 0.527 5.001 4.470 0.007 0.000 0.265 261 S C 1.096 175.670 174.600 -0.043 0.000 1.342 261 S CA 0.002 58.180 58.200 -0.036 0.000 1.005 261 S CB 1.107 64.287 63.200 -0.033 0.000 0.909 261 S HN 1.057 nan 8.310 nan 0.000 0.555 262 A N 2.069 124.865 122.820 -0.041 0.000 1.940 262 A HA 0.111 4.435 4.320 0.007 0.000 0.219 262 A C 2.433 179.986 177.584 -0.051 0.000 1.176 262 A CA 1.883 53.892 52.037 -0.047 0.000 0.631 262 A CB -1.714 17.263 19.000 -0.039 0.000 0.814 262 A HN 1.391 nan 8.150 nan 0.000 0.446 263 A N -1.295 121.499 122.820 -0.044 0.000 1.883 263 A HA -0.200 4.125 4.320 0.007 0.000 0.217 263 A C 2.120 179.671 177.584 -0.055 0.000 1.186 263 A CA 2.039 54.048 52.037 -0.046 0.000 0.624 263 A CB -0.458 18.520 19.000 -0.036 0.000 0.822 263 A HN 0.462 nan 8.150 nan 0.000 0.444 264 Q N -1.177 118.591 119.800 -0.053 0.000 2.172 264 Q HA 0.014 4.358 4.340 0.007 0.000 0.200 264 Q C 1.952 177.909 176.000 -0.073 0.000 0.964 264 Q CA 1.028 56.797 55.803 -0.057 0.000 0.855 264 Q CB -0.458 28.252 28.738 -0.046 0.000 0.918 264 Q HN 0.590 nan 8.270 nan 0.000 0.444 265 L N 0.026 121.202 121.223 -0.078 0.000 2.083 265 L HA -0.057 4.287 4.340 0.007 0.000 0.209 265 L C 1.866 178.660 176.870 -0.128 0.000 1.083 265 L CA 1.969 56.751 54.840 -0.098 0.000 0.752 265 L CB -0.811 41.193 42.059 -0.093 0.000 0.899 265 L HN 0.158 nan 8.230 nan 0.000 0.433 266 A N -1.138 121.614 122.820 -0.114 0.000 1.902 266 A HA -0.208 4.116 4.320 0.007 0.000 0.217 266 A C 2.137 179.622 177.584 -0.165 0.000 1.181 266 A CA 1.565 53.522 52.037 -0.132 0.000 0.623 266 A CB -0.509 18.435 19.000 -0.093 0.000 0.818 266 A HN 0.584 nan 8.150 nan 0.000 0.443 267 Q N -0.991 118.731 119.800 -0.130 0.000 2.124 267 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 267 Q C 2.060 177.957 176.000 -0.172 0.000 0.977 267 Q CA 1.507 57.233 55.803 -0.128 0.000 0.850 267 Q CB -0.510 28.180 28.738 -0.079 0.000 0.901 267 Q HN 0.803 nan 8.270 nan 0.000 0.429 268 M N 0.192 119.690 119.600 -0.170 0.000 2.279 268 M HA -0.172 4.312 4.480 0.007 0.000 0.264 268 M C 0.843 176.901 176.300 -0.404 0.000 1.062 268 M CA 1.390 56.579 55.300 -0.186 0.000 1.099 268 M CB 0.219 32.750 32.600 -0.114 0.000 1.394 268 M HN 0.104 nan 8.290 nan 0.000 0.426 269 Q N -0.021 119.442 119.800 -0.562 0.000 2.201 269 Q HA 0.134 4.478 4.340 0.007 0.000 0.217 269 Q C -0.590 174.591 176.000 -1.364 0.000 0.860 269 Q CA -0.174 54.937 55.803 -1.154 0.000 0.984 269 Q CB 0.518 28.919 28.738 -0.563 0.000 1.095 269 Q HN 0.493 nan 8.270 nan 0.000 0.477 270 Q N 0.454 119.784 119.800 -0.783 0.000 2.344 270 Q HA 0.078 4.423 4.340 0.007 0.000 0.253 270 Q C -1.201 174.553 176.000 -0.411 0.000 1.050 270 Q CA -0.124 55.383 55.803 -0.494 0.000 0.912 270 Q CB 0.439 29.046 28.738 -0.219 0.000 1.258 270 Q HN 0.239 nan 8.270 nan 0.000 0.443 271 W N 2.153 123.491 121.300 0.063 0.000 2.322 271 W HA 0.206 4.870 4.660 0.007 0.000 0.307 271 W C 0.285 176.846 176.519 0.070 0.000 1.220 271 W CA -0.673 56.713 57.345 0.068 0.000 1.210 271 W CB 0.927 30.416 29.460 0.049 0.000 1.223 271 W HN 0.284 nan 8.180 nan 0.000 0.511 272 T N 2.652 117.410 114.554 0.341 0.000 2.817 272 T HA 0.169 4.523 4.350 0.007 0.000 0.293 272 T C 0.299 175.078 174.700 0.133 0.000 0.964 272 T CA -0.498 61.739 62.100 0.229 0.000 1.085 272 T CB 0.660 69.691 68.868 0.271 0.000 0.921 272 T HN 0.231 nan 8.240 nan 0.000 0.502 273 T N 3.232 117.828 114.554 0.071 0.000 2.853 273 T HA 0.133 4.487 4.350 0.007 0.000 0.298 273 T C 1.365 175.972 174.700 -0.155 0.000 0.978 273 T CA -0.382 61.711 62.100 -0.012 0.000 1.152 273 T CB 0.688 69.568 68.868 0.020 0.000 0.914 273 T HN 0.365 nan 8.240 nan 0.000 0.539 274 V N 3.106 122.882 119.914 -0.229 0.000 2.690 274 V HA 0.162 4.287 4.120 0.007 0.000 0.240 274 V C 0.832 176.865 176.094 -0.102 0.000 1.078 274 V CA 0.756 62.853 62.300 -0.339 0.000 1.102 274 V CB -0.196 31.412 31.823 -0.358 0.000 0.800 274 V HN 0.996 nan 8.190 nan 0.000 0.479 275 N N -1.877 116.771 118.700 -0.086 0.000 3.364 275 N HA 0.053 4.798 4.740 0.007 0.000 0.294 275 N C 0.534 176.006 175.510 -0.063 0.000 1.562 275 N CA 0.177 53.198 53.050 -0.048 0.000 0.862 275 N CB 0.643 39.107 38.487 -0.039 0.000 1.691 275 N HN -0.080 nan 8.380 nan 0.000 0.572 276 S N -2.303 113.364 115.700 -0.056 0.000 2.555 276 S HA -0.007 4.468 4.470 0.007 0.000 0.230 276 S C 0.680 175.226 174.600 -0.090 0.000 0.978 276 S CA 1.205 59.368 58.200 -0.061 0.000 0.934 276 S CB -1.164 62.008 63.200 -0.046 0.000 0.766 276 S HN 0.908 nan 8.310 nan 0.000 0.533 277 T N -2.207 112.279 114.554 -0.113 0.000 3.231 277 T HA 0.427 4.781 4.350 0.007 0.000 0.292 277 T C -0.114 174.463 174.700 -0.204 0.000 1.001 277 T CA -0.595 61.412 62.100 -0.155 0.000 0.920 277 T CB 0.044 68.821 68.868 -0.151 0.000 1.140 277 T HN 0.391 nan 8.240 nan 0.000 0.525 278 Q N -0.267 119.419 119.800 -0.189 0.000 2.418 278 Q HA 0.664 5.008 4.340 0.007 0.000 0.282 278 Q C -0.968 174.907 176.000 -0.208 0.000 1.044 278 Q CA -1.257 54.412 55.803 -0.224 0.000 0.813 278 Q CB 2.500 31.141 28.738 -0.163 0.000 1.428 278 Q HN 0.421 nan 8.270 nan 0.000 0.402 279 G N 0.254 108.899 108.800 -0.258 0.000 2.658 279 G HA2 0.635 4.599 3.960 0.007 0.000 0.292 279 G HA3 0.635 4.599 3.960 0.007 0.000 0.292 279 G C -2.261 172.706 174.900 0.111 0.000 1.320 279 G CA -0.331 44.709 45.100 -0.099 0.000 0.933 279 G HN 0.442 nan 8.290 nan 0.000 0.476 280 Y N -0.096 120.341 120.300 0.228 0.000 2.406 280 Y HA 0.560 5.114 4.550 0.007 0.000 0.340 280 Y C 0.703 176.909 175.900 0.511 0.000 0.975 280 Y CA 0.089 58.420 58.100 0.386 0.000 1.056 280 Y CB 2.156 40.797 38.460 0.303 0.000 1.210 280 Y HN 0.788 nan 8.280 nan 0.000 0.448 281 G N 3.783 112.766 108.800 0.306 0.000 3.223 281 G HA2 0.292 4.256 3.960 0.007 0.000 0.198 281 G HA3 0.292 4.256 3.960 0.007 0.000 0.198 281 G C -0.944 174.052 174.900 0.161 0.000 1.980 281 G CA -0.615 44.489 45.100 0.006 0.000 0.828 281 G HN 0.487 nan 8.290 nan 0.000 0.680 282 L N 1.184 122.446 121.223 0.064 0.000 2.324 282 L HA 0.489 4.833 4.340 0.007 0.000 0.274 282 L C 0.972 178.003 176.870 0.269 0.000 1.012 282 L CA -0.040 54.922 54.840 0.203 0.000 0.859 282 L CB 1.223 43.339 42.059 0.096 0.000 1.224 282 L HN 0.818 nan 8.230 nan 0.000 0.429 283 G N 2.860 111.964 108.800 0.508 0.000 2.305 283 G HA2 -0.274 3.690 3.960 0.007 0.000 0.287 283 G HA3 -0.274 3.690 3.960 0.007 0.000 0.287 283 G C -0.727 174.279 174.900 0.177 0.000 1.036 283 G CA 0.355 45.674 45.100 0.365 0.000 0.887 283 G HN 0.435 nan 8.290 nan 0.000 0.505 284 L N -1.197 119.914 121.223 -0.187 0.000 2.513 284 L HA 0.728 5.072 4.340 0.007 0.000 0.261 284 L C -0.208 176.477 176.870 -0.309 0.000 0.945 284 L CA -1.029 53.788 54.840 -0.038 0.000 0.848 284 L CB 1.598 43.745 42.059 0.147 0.000 1.334 284 L HN 0.227 nan 8.230 nan 0.000 0.407 285 R N 2.971 123.357 120.500 -0.190 0.000 2.604 285 R HA 0.640 4.984 4.340 0.007 0.000 0.287 285 R C -0.827 175.442 176.300 -0.052 0.000 0.970 285 R CA -0.937 55.086 56.100 -0.127 0.000 0.946 285 R CB 2.046 32.303 30.300 -0.071 0.000 1.127 285 R HN 0.524 nan 8.270 nan 0.000 0.473 286 R N 2.124 122.396 120.500 -0.379 0.000 2.387 286 R HA 0.351 4.695 4.340 0.007 0.000 0.314 286 R C -0.818 175.159 176.300 -0.539 0.000 0.958 286 R CA -0.612 55.042 56.100 -0.744 0.000 0.846 286 R CB 1.137 30.521 30.300 -1.527 0.000 1.147 286 R HN 0.553 nan 8.270 nan 0.000 0.447 287 R N 2.575 122.722 120.500 -0.589 0.000 2.494 287 R HA 0.279 4.623 4.340 0.007 0.000 0.305 287 R C -1.228 174.746 176.300 -0.545 0.000 0.959 287 R CA -0.913 54.857 56.100 -0.550 0.000 0.864 287 R CB 1.731 31.621 30.300 -0.682 0.000 1.159 287 R HN 0.519 nan 8.270 nan 0.000 0.446 288 D N 3.822 123.975 120.400 -0.412 0.000 2.274 288 D HA 0.263 4.907 4.640 0.007 0.000 0.239 288 D C 0.093 176.224 176.300 -0.282 0.000 1.104 288 D CA -0.199 53.597 54.000 -0.339 0.000 0.840 288 D CB 1.396 42.036 40.800 -0.266 0.000 1.100 288 D HN 0.194 nan 8.370 nan 0.000 0.477 289 L N 0.816 121.877 121.223 -0.270 0.000 2.400 289 L HA 0.232 4.576 4.340 0.007 0.000 0.264 289 L C 1.876 178.655 176.870 -0.151 0.000 1.061 289 L CA -0.634 54.077 54.840 -0.216 0.000 0.799 289 L CB 1.158 43.094 42.059 -0.206 0.000 1.240 289 L HN 0.362 nan 8.230 nan 0.000 0.461 290 S N -1.057 114.572 115.700 -0.119 0.000 2.447 290 S HA -0.133 4.341 4.470 0.007 0.000 0.233 290 S C 1.440 175.995 174.600 -0.074 0.000 1.006 290 S CA 0.694 58.839 58.200 -0.092 0.000 0.957 290 S CB -0.708 62.445 63.200 -0.078 0.000 0.773 290 S HN 0.836 nan 8.310 nan 0.000 0.507 291 c N 0.144 118.703 118.600 -0.069 0.000 2.613 291 c HA 0.765 5.339 4.570 0.007 0.000 0.273 291 c C 1.822 175.880 174.090 -0.053 0.000 1.304 291 c CA -0.602 55.697 56.329 -0.050 0.000 1.702 291 c CB -1.254 41.237 42.510 -0.032 0.000 1.792 291 c HN 0.938 nan 8.230 nan 0.000 0.588 292 G N 0.851 109.606 108.800 -0.074 0.000 2.131 292 G HA2 -0.175 3.790 3.960 0.007 0.000 0.223 292 G HA3 -0.175 3.790 3.960 0.007 0.000 0.223 292 G C -0.262 174.589 174.900 -0.082 0.000 0.990 292 G CA 0.152 45.208 45.100 -0.073 0.000 0.671 292 G HN 0.654 nan 8.290 nan 0.000 0.521 293 I N 1.139 121.644 120.570 -0.108 0.000 2.525 293 I HA 0.524 4.698 4.170 0.007 0.000 0.301 293 I C 0.393 176.366 176.117 -0.240 0.000 0.992 293 I CA -0.725 60.496 61.300 -0.132 0.000 1.162 293 I CB 1.952 39.885 38.000 -0.112 0.000 1.332 293 I HN 0.084 nan 8.210 nan 0.000 0.458 294 S N 4.220 119.757 115.700 -0.272 0.000 2.549 294 S HA 0.706 5.180 4.470 0.007 0.000 0.297 294 S C -0.457 173.714 174.600 -0.716 0.000 1.115 294 S CA -0.689 57.205 58.200 -0.511 0.000 1.059 294 S CB 2.106 64.999 63.200 -0.511 0.000 1.046 294 S HN 0.461 nan 8.310 nan 0.000 0.506 295 V N 0.130 119.467 119.914 -0.962 0.000 3.102 295 V HA 0.780 4.905 4.120 0.007 0.000 0.312 295 V C -2.049 173.548 176.094 -0.827 0.000 1.135 295 V CA -0.947 60.835 62.300 -0.864 0.000 1.022 295 V CB 1.234 32.504 31.823 -0.921 0.000 1.056 295 V HN 0.832 nan 8.190 nan 0.000 0.436 296 Y N 0.994 121.339 120.300 0.075 0.000 2.406 296 Y HA 0.938 5.493 4.550 0.007 0.000 0.340 296 Y C 0.660 176.455 175.900 -0.175 0.000 0.975 296 Y CA 0.304 58.448 58.100 0.074 0.000 1.056 296 Y CB 2.315 40.827 38.460 0.087 0.000 1.210 296 Y HN 1.312 nan 8.280 nan 0.000 0.448 297 G N 0.925 109.484 108.800 -0.402 0.000 2.564 297 G HA2 0.221 4.186 3.960 0.007 0.000 0.139 297 G HA3 0.221 4.186 3.960 0.007 0.000 0.139 297 G C -1.988 172.256 174.900 -1.092 0.000 1.147 297 G CA -0.544 43.730 45.100 -1.377 0.000 1.031 297 G HN 0.649 nan 8.290 nan 0.000 0.482 298 H N -0.424 117.790 119.070 -1.427 0.000 3.014 298 H HA 0.633 5.194 4.556 0.007 0.000 0.337 298 H C -0.648 174.484 175.328 -0.327 0.000 1.320 298 H CA 0.530 56.285 56.048 -0.488 0.000 1.128 298 H CB 1.801 31.549 29.762 -0.025 0.000 1.862 298 H HN 0.937 nan 8.280 nan 0.000 0.536 299 T N -0.236 114.412 114.554 0.156 0.000 2.945 299 T HA 0.728 5.082 4.350 0.007 0.000 0.286 299 T C 0.294 175.129 174.700 0.225 0.000 1.025 299 T CA -0.695 61.453 62.100 0.080 0.000 1.039 299 T CB 2.080 70.866 68.868 -0.136 0.000 1.068 299 T HN 0.650 nan 8.240 nan 0.000 0.497 300 G N -0.014 108.852 108.800 0.110 0.000 2.638 300 G HA2 0.584 4.548 3.960 0.007 0.000 0.302 300 G HA3 0.584 4.548 3.960 0.007 0.000 0.302 300 G C -1.200 173.814 174.900 0.190 0.000 1.365 300 G CA -0.789 44.417 45.100 0.176 0.000 0.987 300 G HN 0.804 nan 8.290 nan 0.000 0.495 301 T N 0.860 115.539 114.554 0.208 0.000 2.906 301 T HA 0.577 4.932 4.350 0.007 0.000 0.302 301 T C -0.981 173.835 174.700 0.193 0.000 1.002 301 T CA -0.419 61.825 62.100 0.239 0.000 0.988 301 T CB 1.419 70.437 68.868 0.250 0.000 0.972 301 T HN 0.700 nan 8.240 nan 0.000 0.447 302 V N 3.326 123.341 119.914 0.168 0.000 3.078 302 V HA 0.533 4.657 4.120 0.007 0.000 0.311 302 V C -1.212 174.930 176.094 0.079 0.000 1.138 302 V CA -1.064 61.367 62.300 0.218 0.000 1.007 302 V CB 2.445 34.430 31.823 0.271 0.000 1.045 302 V HN 0.813 nan 8.190 nan 0.000 0.432 303 Q N 2.577 122.376 119.800 -0.002 0.000 2.255 303 Q HA 0.471 4.816 4.340 0.007 0.000 0.280 303 Q C 1.040 176.858 176.000 -0.303 0.000 1.068 303 Q CA 1.502 57.124 55.803 -0.301 0.000 0.911 303 Q CB 0.608 28.962 28.738 -0.640 0.000 1.157 303 Q HN 1.496 nan 8.270 nan 0.000 0.380 304 G N 1.751 110.289 108.800 -0.436 0.000 2.176 304 G HA2 -0.281 3.683 3.960 0.007 0.000 0.253 304 G HA3 -0.281 3.683 3.960 0.007 0.000 0.253 304 G C -0.605 173.850 174.900 -0.742 0.000 0.979 304 G CA -0.261 44.469 45.100 -0.616 0.000 0.641 304 G HN 0.525 nan 8.290 nan 0.000 0.530 305 Y N -0.937 119.226 120.300 -0.229 0.000 2.362 305 Y HA 0.622 5.176 4.550 0.007 0.000 0.326 305 Y C -0.739 175.104 175.900 -0.095 0.000 1.083 305 Y CA -1.278 56.749 58.100 -0.122 0.000 1.073 305 Y CB 1.426 39.901 38.460 0.026 0.000 1.211 305 Y HN 0.083 nan 8.280 nan 0.000 0.433 306 Y N 1.701 122.082 120.300 0.134 0.000 2.331 306 Y HA 0.589 5.143 4.550 0.007 0.000 0.338 306 Y C 0.141 176.098 175.900 0.095 0.000 0.992 306 Y CA -1.269 56.885 58.100 0.091 0.000 1.121 306 Y CB 2.095 40.607 38.460 0.085 0.000 1.184 306 Y HN 0.459 nan 8.280 nan 0.000 0.469 307 T N 3.981 118.683 114.554 0.246 0.000 2.841 307 T HA 0.523 4.878 4.350 0.007 0.000 0.283 307 T C -1.429 173.328 174.700 0.094 0.000 1.000 307 T CA -0.700 61.533 62.100 0.220 0.000 0.977 307 T CB 0.680 69.743 68.868 0.326 0.000 0.979 307 T HN 0.254 nan 8.240 nan 0.000 0.446 308 Y N 0.987 121.427 120.300 0.234 0.000 2.350 308 Y HA 0.623 5.177 4.550 0.007 0.000 0.338 308 Y C -0.012 176.059 175.900 0.284 0.000 0.961 308 Y CA -0.991 57.293 58.100 0.307 0.000 1.100 308 Y CB 1.901 40.528 38.460 0.280 0.000 1.179 308 Y HN 0.799 nan 8.280 nan 0.000 0.454 309 A N 4.620 127.576 122.820 0.226 0.000 2.457 309 A HA 0.810 5.134 4.320 0.007 0.000 0.283 309 A C -1.766 175.486 177.584 -0.554 0.000 1.166 309 A CA -0.434 51.633 52.037 0.050 0.000 0.740 309 A CB 0.147 19.268 19.000 0.203 0.000 1.181 309 A HN 0.572 nan 8.150 nan 0.000 0.446 310 F N 0.935 120.865 119.950 -0.034 0.000 2.599 310 F HA 0.792 5.324 4.527 0.008 0.000 0.311 310 F C 0.382 176.272 175.800 0.149 0.000 1.076 310 F CA -0.202 57.736 58.000 -0.102 0.000 0.937 310 F CB 2.571 41.526 39.000 -0.076 0.000 1.282 310 F HN 0.770 nan 8.300 nan 0.000 0.460 311 A N 0.725 123.703 122.820 0.264 0.000 2.479 311 A HA 0.782 5.106 4.320 0.007 0.000 0.296 311 A C -0.566 177.186 177.584 0.280 0.000 1.121 311 A CA -0.573 51.684 52.037 0.367 0.000 0.743 311 A CB 1.189 20.366 19.000 0.295 0.000 1.323 311 A HN 0.825 nan 8.150 nan 0.000 0.415 312 S N 0.229 116.129 115.700 0.335 0.000 2.608 312 S HA 0.220 4.694 4.470 0.007 0.000 0.261 312 S C 1.002 175.756 174.600 0.255 0.000 1.314 312 S CA 0.384 58.730 58.200 0.243 0.000 0.992 312 S CB 0.675 64.043 63.200 0.282 0.000 0.935 312 S HN 0.818 nan 8.310 nan 0.000 0.564 313 K N 1.044 121.583 120.400 0.232 0.000 2.103 313 K HA -0.160 4.164 4.320 0.007 0.000 0.207 313 K C 1.095 177.680 176.600 -0.025 0.000 1.048 313 K CA 2.093 58.384 56.287 0.007 0.000 0.930 313 K CB -0.607 31.908 32.500 0.024 0.000 0.716 313 K HN 0.845 nan 8.250 nan 0.000 0.444 314 D N -2.022 118.403 120.400 0.042 0.000 2.328 314 D HA 0.136 4.780 4.640 0.007 0.000 0.221 314 D C 1.046 177.373 176.300 0.045 0.000 1.072 314 D CA 0.577 54.593 54.000 0.026 0.000 0.850 314 D CB -0.008 40.813 40.800 0.035 0.000 0.922 314 D HN 0.309 nan 8.370 nan 0.000 0.516 315 G N 0.836 109.685 108.800 0.083 0.000 2.184 315 G HA2 -0.416 3.548 3.960 0.007 0.000 0.264 315 G HA3 -0.416 3.548 3.960 0.007 0.000 0.264 315 G C 1.123 176.090 174.900 0.111 0.000 0.975 315 G CA 0.574 45.733 45.100 0.098 0.000 0.642 315 G HN 0.456 nan 8.290 nan 0.000 0.536 316 K N -0.460 120.006 120.400 0.109 0.000 2.296 316 K HA 0.066 4.391 4.320 0.007 0.000 0.200 316 K C 1.387 178.052 176.600 0.108 0.000 1.048 316 K CA 0.646 56.989 56.287 0.094 0.000 0.966 316 K CB 0.241 32.786 32.500 0.076 0.000 0.754 316 K HN 0.389 nan 8.250 nan 0.000 0.466 317 R N 1.201 121.798 120.500 0.162 0.000 2.480 317 R HA 0.164 4.508 4.340 0.007 0.000 0.306 317 R C -1.374 175.061 176.300 0.226 0.000 0.958 317 R CA -0.322 55.856 56.100 0.130 0.000 0.861 317 R CB 1.547 31.893 30.300 0.077 0.000 1.171 317 R HN -0.027 nan 8.270 nan 0.000 0.445 318 S N 1.819 117.605 115.700 0.143 0.000 2.548 318 S HA 0.680 5.154 4.470 0.007 0.000 0.286 318 S C -1.001 173.676 174.600 0.128 0.000 1.098 318 S CA -0.737 57.603 58.200 0.233 0.000 0.930 318 S CB 2.264 65.608 63.200 0.240 0.000 1.070 318 S HN 0.258 nan 8.310 nan 0.000 0.480 319 V N 1.826 121.870 119.914 0.216 0.000 2.686 319 V HA 0.674 4.798 4.120 0.007 0.000 0.306 319 V C -0.596 175.649 176.094 0.252 0.000 1.065 319 V CA -0.409 61.980 62.300 0.149 0.000 0.894 319 V CB 2.052 33.911 31.823 0.060 0.000 1.004 319 V HN 1.069 nan 8.190 nan 0.000 0.424 320 T N 3.788 118.478 114.554 0.227 0.000 2.841 320 T HA 0.788 5.142 4.350 0.007 0.000 0.285 320 T C -0.322 174.513 174.700 0.224 0.000 0.991 320 T CA -0.318 61.951 62.100 0.283 0.000 0.966 320 T CB 1.719 70.791 68.868 0.339 0.000 0.962 320 T HN 0.988 nan 8.240 nan 0.000 0.438 321 A N 3.585 126.547 122.820 0.237 0.000 2.365 321 A HA 0.911 5.235 4.320 0.007 0.000 0.318 321 A C -1.331 176.325 177.584 0.119 0.000 1.091 321 A CA -0.746 51.385 52.037 0.157 0.000 0.763 321 A CB 1.287 20.370 19.000 0.138 0.000 1.248 321 A HN 0.711 nan 8.150 nan 0.000 0.442 322 L N 1.750 122.968 121.223 -0.009 0.000 2.464 322 L HA 0.808 5.152 4.340 0.007 0.000 0.266 322 L C -0.770 176.084 176.870 -0.028 0.000 0.965 322 L CA -0.235 54.511 54.840 -0.157 0.000 0.833 322 L CB 1.528 43.175 42.059 -0.686 0.000 1.296 322 L HN 1.022 nan 8.230 nan 0.000 0.405 323 A N 3.489 126.350 122.820 0.069 0.000 2.342 323 A HA 0.576 4.900 4.320 0.007 0.000 0.323 323 A C -0.147 177.460 177.584 0.039 0.000 1.125 323 A CA -0.688 51.397 52.037 0.079 0.000 0.785 323 A CB 0.841 19.935 19.000 0.158 0.000 1.221 323 A HN 0.738 nan 8.150 nan 0.000 0.463 324 N N 1.775 120.475 118.700 -0.000 0.000 3.052 324 N HA 0.157 4.901 4.740 0.007 0.000 0.302 324 N C -0.340 175.083 175.510 -0.145 0.000 1.332 324 N CA 0.089 53.068 53.050 -0.119 0.000 1.129 324 N CB 0.566 39.021 38.487 -0.053 0.000 1.436 324 N HN 0.423 nan 8.380 nan 0.000 0.536 325 T N -1.116 113.338 114.554 -0.167 0.000 2.838 325 T HA 0.717 5.071 4.350 0.007 0.000 0.292 325 T C -1.030 173.347 174.700 -0.539 0.000 1.113 325 T CA -0.380 61.578 62.100 -0.236 0.000 1.008 325 T CB 1.319 70.128 68.868 -0.098 0.000 1.259 325 T HN 0.464 nan 8.240 nan 0.000 0.520 326 S N 1.255 116.611 115.700 -0.574 0.000 2.776 326 S HA 0.537 5.012 4.470 0.007 0.000 0.292 326 S C -0.196 174.185 174.600 -0.365 0.000 1.187 326 S CA -0.290 57.362 58.200 -0.913 0.000 0.834 326 S CB 0.790 63.505 63.200 -0.809 0.000 1.199 326 S HN 1.043 nan 8.310 nan 0.000 0.514 327 N N 0.841 119.429 118.700 -0.186 0.000 2.727 327 N HA -0.202 4.542 4.740 0.007 0.000 0.249 327 N C -0.951 174.591 175.510 0.054 0.000 1.048 327 N CA 1.073 54.113 53.050 -0.017 0.000 0.714 327 N CB -1.561 36.879 38.487 -0.078 0.000 0.959 327 N HN 0.764 nan 8.380 nan 0.000 0.544 328 N N -0.211 118.607 118.700 0.197 0.000 2.653 328 N HA 0.183 4.927 4.740 0.007 0.000 0.261 328 N C 0.823 176.459 175.510 0.210 0.000 1.216 328 N CA 0.048 53.200 53.050 0.169 0.000 0.784 328 N CB 0.712 39.278 38.487 0.131 0.000 1.327 328 N HN 0.081 nan 8.380 nan 0.000 0.539 329 V N 1.103 121.077 119.914 0.100 0.000 2.667 329 V HA 0.009 4.133 4.120 0.007 0.000 0.252 329 V C 1.624 177.715 176.094 -0.005 0.000 1.065 329 V CA 1.095 63.408 62.300 0.022 0.000 1.083 329 V CB -0.356 31.469 31.823 0.003 0.000 0.692 329 V HN 0.335 nan 8.190 nan 0.000 0.468 330 N N 1.409 120.117 118.700 0.014 0.000 2.069 330 N HA -0.126 4.618 4.740 0.007 0.000 0.191 330 N C 1.832 177.341 175.510 -0.001 0.000 1.031 330 N CA 1.972 55.020 53.050 -0.002 0.000 0.852 330 N CB -0.731 37.757 38.487 0.000 0.000 1.018 330 N HN 0.491 nan 8.380 nan 0.000 0.423 331 V N 1.364 121.305 119.914 0.046 0.000 2.358 331 V HA -0.160 3.964 4.120 0.007 0.000 0.246 331 V C 2.369 178.461 176.094 -0.003 0.000 1.047 331 V CA 0.931 63.273 62.300 0.070 0.000 1.035 331 V CB -0.527 31.407 31.823 0.185 0.000 0.658 331 V HN 0.190 nan 8.190 nan 0.000 0.452 332 L N 0.826 121.947 121.223 -0.169 0.000 2.012 332 L HA -0.201 4.143 4.340 0.007 0.000 0.210 332 L C 2.005 178.792 176.870 -0.139 0.000 1.073 332 L CA 2.276 56.832 54.840 -0.473 0.000 0.748 332 L CB -1.001 40.589 42.059 -0.782 0.000 0.891 332 L HN 0.380 nan 8.230 nan 0.000 0.431 333 N N -1.912 116.723 118.700 -0.107 0.000 2.142 333 N HA -0.158 4.586 4.740 0.007 0.000 0.186 333 N C 1.535 176.982 175.510 -0.104 0.000 1.023 333 N CA 1.584 54.584 53.050 -0.083 0.000 0.852 333 N CB -0.127 38.319 38.487 -0.068 0.000 0.998 333 N HN 0.348 nan 8.380 nan 0.000 0.424 334 T N 0.951 115.456 114.554 -0.082 0.000 2.746 334 T HA -0.073 4.281 4.350 0.007 0.000 0.267 334 T C 1.770 176.390 174.700 -0.133 0.000 1.039 334 T CA 0.919 62.967 62.100 -0.087 0.000 1.142 334 T CB -0.066 68.773 68.868 -0.048 0.000 0.866 334 T HN 0.178 nan 8.240 nan 0.000 0.444 335 M N 1.079 120.605 119.600 -0.124 0.000 2.279 335 M HA 0.100 4.584 4.480 0.007 0.000 0.264 335 M C 2.696 178.636 176.300 -0.601 0.000 1.062 335 M CA 0.740 55.925 55.300 -0.190 0.000 1.099 335 M CB -1.436 31.186 32.600 0.036 0.000 1.394 335 M HN 0.288 nan 8.290 nan 0.000 0.426 336 A N 0.332 122.702 122.820 -0.750 0.000 2.019 336 A HA -0.160 4.164 4.320 0.007 0.000 0.219 336 A C 2.256 179.532 177.584 -0.513 0.000 1.164 336 A CA 1.276 52.734 52.037 -0.965 0.000 0.644 336 A CB -0.611 18.117 19.000 -0.454 0.000 0.805 336 A HN 0.493 nan 8.150 nan 0.000 0.449 337 R N -0.284 120.026 120.500 -0.317 0.000 2.285 337 R HA -0.070 4.274 4.340 0.007 0.000 0.213 337 R C 2.159 178.356 176.300 -0.171 0.000 1.068 337 R CA 1.417 57.396 56.100 -0.202 0.000 1.004 337 R CB -0.614 29.605 30.300 -0.135 0.000 0.873 337 R HN 0.771 nan 8.270 nan 0.000 0.467 338 T N -0.772 113.662 114.554 -0.199 0.000 2.881 338 T HA -0.073 4.281 4.350 0.007 0.000 0.270 338 T C 1.864 176.507 174.700 -0.096 0.000 1.068 338 T CA 0.860 62.883 62.100 -0.128 0.000 1.131 338 T CB -0.197 68.609 68.868 -0.103 0.000 0.871 338 T HN 0.155 nan 8.240 nan 0.000 0.479 339 L N 0.351 121.508 121.223 -0.110 0.000 2.093 339 L HA 0.002 4.346 4.340 0.007 0.000 0.208 339 L C 3.173 180.090 176.870 0.080 0.000 1.085 339 L CA 1.211 56.082 54.840 0.052 0.000 0.755 339 L CB -0.582 41.418 42.059 -0.098 0.000 0.904 339 L HN 0.214 nan 8.230 nan 0.000 0.435 340 E N 0.241 120.412 120.200 -0.048 0.000 2.051 340 E HA -0.149 4.205 4.350 0.007 0.000 0.192 340 E C 2.386 178.969 176.600 -0.028 0.000 0.991 340 E CA 1.444 57.821 56.400 -0.039 0.000 0.799 340 E CB -0.185 29.467 29.700 -0.080 0.000 0.748 340 E HN 0.354 nan 8.360 nan 0.000 0.449 341 S N 0.867 116.533 115.700 -0.056 0.000 2.382 341 S HA -0.095 4.380 4.470 0.007 0.000 0.228 341 S C 2.031 176.569 174.600 -0.105 0.000 1.027 341 S CA 1.053 59.212 58.200 -0.067 0.000 0.991 341 S CB -0.065 63.094 63.200 -0.067 0.000 0.823 341 S HN 0.379 nan 8.310 nan 0.000 0.469 342 A N -0.099 122.633 122.820 -0.147 0.000 2.016 342 A HA 0.212 4.536 4.320 0.007 0.000 0.217 342 A C 1.623 178.952 177.584 -0.426 0.000 1.162 342 A CA 0.821 52.662 52.037 -0.326 0.000 0.662 342 A CB -0.379 18.376 19.000 -0.408 0.000 0.812 342 A HN 0.478 nan 8.150 nan 0.000 0.450 343 F N -1.897 117.996 119.950 -0.095 0.000 2.453 343 F HA 0.065 4.596 4.527 0.007 0.000 0.284 343 F C 2.299 178.054 175.800 -0.075 0.000 1.065 343 F CA 0.542 58.494 58.000 -0.079 0.000 1.411 343 F CB -0.301 38.650 39.000 -0.083 0.000 1.131 343 F HN 0.168 nan 8.300 nan 0.000 0.582 344 c N -0.073 118.586 118.600 0.099 0.000 2.533 344 c HA 0.539 5.113 4.570 0.007 0.000 0.272 344 c C 1.482 175.571 174.090 -0.002 0.000 1.371 344 c CA 0.443 56.791 56.329 0.031 0.000 1.758 344 c CB -1.236 41.274 42.510 0.001 0.000 1.972 344 c HN 0.746 nan 8.230 nan 0.000 0.522 345 G N 0.679 109.464 108.800 -0.024 0.000 2.693 345 G HA2 -0.186 3.778 3.960 0.007 0.000 0.226 345 G HA3 -0.186 3.778 3.960 0.007 0.000 0.226 345 G C -0.625 174.258 174.900 -0.029 0.000 1.354 345 G CA -0.690 44.388 45.100 -0.037 0.000 0.873 345 G HN 0.477 nan 8.290 nan 0.000 0.562 346 K N 1.641 122.027 120.400 -0.023 0.000 2.436 346 K HA 0.331 4.655 4.320 0.007 0.000 0.275 346 K C -1.235 175.354 176.600 -0.019 0.000 0.999 346 K CA -0.404 55.871 56.287 -0.019 0.000 0.980 346 K CB 0.221 32.713 32.500 -0.014 0.000 0.919 346 K HN 0.470 nan 8.250 nan 0.000 0.484 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.022 0.000 0.726