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 3nzt_1_A DATA FIRST_RESID 2 DATA SEQUENCE YDFKKINNLR GIERETLRVT DCGNLATSNH PDGLGHKLTN NSITVDFSEN DATA SEQUENCE LLELITKPHD SIDKAIGELY QLSAFTLDNM HSDEIILNTS MPLSANDNDI DATA SEQUENCE QEADFGSSNS GRMKRVYRKG LSARYGKIMQ IISGIHYNFS FDKDLISNIA DATA SEQUENCE TNKQVSISDI YFDVLNNYFE FMWLLPYLFG ASPICAKTSV KNKPDYLSVL DATA SEQUENCE DDKFYVGEYA TSLRMSDLGX XSPAQKDLAI SYDNVKAYVK DLIQATDDTF DATA SEQUENCE ADYKRIGLYN SQGQRIQLND GILQIENEYY SAIRPKQIAK RGERPAcALY DATA SEQUENCE NRGVEYVEVR VLDVDPFEPV GISKDTALFV EVMLMTCLDK DAKKYHKDII DATA SEQUENCE KQAKQNLTAV AIQGRNPQLK LKKLDDDSEI LLKDYALELF DEIEAVAKKM DATA SEQUENCE PKEYLDAVEI QKRKVLDISQ TPSAKIIELA RQHGYKKFIL DISRRVSQQF DATA SEQUENCE RSYELPAAIV AKLKDQAGQS VAAEKELVAN DKISLDEYIN RYYKSSKGcC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.542 175.900 -0.597 0.000 1.272 2 Y CA 0.000 57.883 58.100 -0.362 0.000 1.940 2 Y CB 0.000 38.258 38.460 -0.336 0.000 1.050 3 D N 2.441 122.746 120.400 -0.159 0.000 2.316 3 D HA 0.302 4.943 4.640 0.002 0.000 0.245 3 D C -0.208 176.085 176.300 -0.010 0.000 1.171 3 D CA -0.080 53.831 54.000 -0.148 0.000 0.856 3 D CB 0.520 41.301 40.800 -0.031 0.000 1.090 3 D HN 0.272 nan 8.370 nan 0.000 0.476 4 F N 2.605 122.569 119.950 0.023 0.000 2.693 4 F HA 0.206 4.734 4.527 0.001 0.000 0.303 4 F C 1.948 177.735 175.800 -0.022 0.000 1.097 4 F CA -0.354 57.638 58.000 -0.013 0.000 1.330 4 F CB 0.063 39.032 39.000 -0.052 0.000 1.067 4 F HN 0.298 nan 8.300 nan 0.000 0.565 5 K N 0.353 120.841 120.400 0.147 0.000 2.217 5 K HA -0.025 4.296 4.320 0.002 0.000 0.202 5 K C 1.426 178.082 176.600 0.092 0.000 1.051 5 K CA 0.895 57.242 56.287 0.100 0.000 0.952 5 K CB 0.130 32.670 32.500 0.068 0.000 0.736 5 K HN 0.126 nan 8.250 nan 0.000 0.453 6 K N 0.613 121.070 120.400 0.095 0.000 2.402 6 K HA 0.206 4.527 4.320 0.002 0.000 0.204 6 K C 0.986 177.630 176.600 0.074 0.000 1.056 6 K CA -0.166 56.167 56.287 0.076 0.000 1.069 6 K CB 0.265 32.801 32.500 0.061 0.000 0.888 6 K HN 0.232 nan 8.250 nan 0.000 0.546 7 I N -0.429 120.196 120.570 0.092 0.000 2.938 7 I HA 0.134 4.305 4.170 0.002 0.000 0.285 7 I C 0.042 176.181 176.117 0.036 0.000 1.182 7 I CA -0.246 61.094 61.300 0.067 0.000 1.388 7 I CB 0.328 38.374 38.000 0.078 0.000 1.390 7 I HN -0.193 nan 8.210 nan 0.000 0.600 8 N N 4.029 122.736 118.700 0.012 0.000 2.626 8 N HA 0.314 5.055 4.740 0.002 0.000 0.249 8 N C -1.262 174.213 175.510 -0.058 0.000 1.021 8 N CA -0.504 52.542 53.050 -0.008 0.000 0.886 8 N CB 0.284 38.767 38.487 -0.006 0.000 1.149 8 N HN 0.613 nan 8.380 nan 0.000 0.517 9 N N 1.978 120.625 118.700 -0.089 0.000 2.476 9 N HA 0.478 5.219 4.740 0.002 0.000 0.275 9 N C -0.474 174.872 175.510 -0.273 0.000 1.190 9 N CA -0.191 52.701 53.050 -0.264 0.000 0.977 9 N CB 1.316 39.610 38.487 -0.322 0.000 1.200 9 N HN 0.398 nan 8.380 nan 0.000 0.515 10 L N 0.778 121.729 121.223 -0.453 0.000 2.354 10 L HA 0.611 4.952 4.340 0.002 0.000 0.269 10 L C -0.011 176.637 176.870 -0.371 0.000 1.005 10 L CA -1.032 53.618 54.840 -0.316 0.000 0.819 10 L CB 1.751 43.644 42.059 -0.277 0.000 1.311 10 L HN 0.485 nan 8.230 nan 0.000 0.423 11 R N 1.354 121.732 120.500 -0.204 0.000 2.698 11 R HA 0.844 5.185 4.340 0.002 0.000 0.275 11 R C -1.225 174.933 176.300 -0.236 0.000 1.001 11 R CA -0.733 55.237 56.100 -0.216 0.000 0.896 11 R CB 1.654 31.885 30.300 -0.115 0.000 1.218 11 R HN 0.634 nan 8.270 nan 0.000 0.462 12 G N 1.691 110.289 108.800 -0.338 0.000 2.619 12 G HA2 0.715 4.676 3.960 0.002 0.000 0.296 12 G HA3 0.715 4.676 3.960 0.002 0.000 0.296 12 G C -1.141 173.580 174.900 -0.298 0.000 1.334 12 G CA -0.943 44.003 45.100 -0.256 0.000 0.934 12 G HN 0.465 nan 8.290 nan 0.000 0.476 13 I N 0.129 120.605 120.570 -0.156 0.000 2.582 13 I HA 0.420 4.591 4.170 0.002 0.000 0.292 13 I C -0.572 175.533 176.117 -0.020 0.000 1.066 13 I CA -0.714 60.531 61.300 -0.092 0.000 1.053 13 I CB 2.728 40.710 38.000 -0.030 0.000 1.241 13 I HN 0.546 nan 8.210 nan 0.000 0.421 14 E N 6.391 126.603 120.200 0.019 0.000 2.187 14 E HA 0.478 4.829 4.350 0.002 0.000 0.268 14 E C -1.231 175.356 176.600 -0.021 0.000 0.896 14 E CA -0.821 55.577 56.400 -0.004 0.000 0.766 14 E CB 2.002 31.695 29.700 -0.011 0.000 1.142 14 E HN 0.425 nan 8.360 nan 0.000 0.408 15 R N 3.820 124.302 120.500 -0.030 0.000 2.628 15 R HA 0.334 4.675 4.340 0.002 0.000 0.288 15 R C -1.265 175.012 176.300 -0.039 0.000 0.980 15 R CA -0.368 55.717 56.100 -0.025 0.000 0.891 15 R CB 1.703 32.002 30.300 -0.002 0.000 1.188 15 R HN 0.744 nan 8.270 nan 0.000 0.450 16 E N 0.981 121.160 120.200 -0.036 0.000 2.221 16 E HA 0.432 4.783 4.350 0.002 0.000 0.268 16 E C -1.029 175.572 176.600 0.002 0.000 0.933 16 E CA -0.786 55.603 56.400 -0.018 0.000 0.809 16 E CB 2.491 32.181 29.700 -0.018 0.000 1.190 16 E HN 0.515 nan 8.360 nan 0.000 0.406 17 T N 1.282 115.841 114.554 0.009 0.000 3.047 17 T HA 0.318 4.669 4.350 0.002 0.000 0.340 17 T C -1.505 173.208 174.700 0.022 0.000 1.421 17 T CA -0.642 61.466 62.100 0.014 0.000 1.090 17 T CB 0.641 69.509 68.868 -0.000 0.000 1.292 17 T HN 0.299 nan 8.240 nan 0.000 0.480 18 L N 3.956 125.197 121.223 0.030 0.000 2.371 18 L HA 0.542 4.883 4.340 0.002 0.000 0.272 18 L C 0.921 177.804 176.870 0.023 0.000 1.124 18 L CA -0.688 54.173 54.840 0.036 0.000 0.816 18 L CB 0.683 42.770 42.059 0.046 0.000 1.129 18 L HN 0.507 nan 8.230 nan 0.000 0.448 19 R N 2.577 123.091 120.500 0.023 0.000 2.267 19 R HA 0.440 4.781 4.340 0.002 0.000 0.319 19 R C -0.591 175.721 176.300 0.020 0.000 1.067 19 R CA -0.341 55.768 56.100 0.015 0.000 0.936 19 R CB 1.127 31.435 30.300 0.013 0.000 1.006 19 R HN 0.510 nan 8.270 nan 0.000 0.452 20 V N -1.015 118.907 119.914 0.014 0.000 3.141 20 V HA 0.586 4.707 4.120 0.002 0.000 0.312 20 V C 0.407 176.506 176.094 0.009 0.000 1.157 20 V CA -1.055 61.254 62.300 0.015 0.000 1.041 20 V CB 1.786 33.619 31.823 0.016 0.000 1.071 20 V HN 0.842 nan 8.190 nan 0.000 0.441 21 T N -2.009 112.549 114.554 0.007 0.000 2.754 21 T HA 0.216 4.567 4.350 0.002 0.000 0.286 21 T C 0.746 175.444 174.700 -0.003 0.000 0.997 21 T CA 0.888 62.989 62.100 0.001 0.000 0.982 21 T CB 0.661 69.527 68.868 -0.003 0.000 1.027 21 T HN 0.928 nan 8.240 nan 0.000 0.529 22 D N -0.801 119.595 120.400 -0.007 0.000 2.221 22 D HA -0.076 4.565 4.640 0.002 0.000 0.204 22 D C 1.385 177.678 176.300 -0.012 0.000 0.982 22 D CA 0.834 54.827 54.000 -0.012 0.000 0.857 22 D CB -0.439 40.354 40.800 -0.013 0.000 0.934 22 D HN 0.608 nan 8.370 nan 0.000 0.475 23 C N -0.773 118.524 119.300 -0.005 0.000 2.673 23 C HA 0.541 5.002 4.460 0.002 0.000 0.274 23 C C 1.742 176.739 174.990 0.012 0.000 1.276 23 C CA 0.304 59.322 59.018 0.001 0.000 1.701 23 C CB -0.763 26.979 27.740 0.004 0.000 1.836 23 C HN 0.589 nan 8.230 nan 0.000 0.596 24 G N 1.652 110.457 108.800 0.009 0.000 2.157 24 G HA2 -0.203 3.758 3.960 0.002 0.000 0.248 24 G HA3 -0.203 3.758 3.960 0.002 0.000 0.248 24 G C -0.260 174.660 174.900 0.032 0.000 0.979 24 G CA -0.244 44.870 45.100 0.023 0.000 0.650 24 G HN 0.526 nan 8.290 nan 0.000 0.529 25 N N 0.331 119.044 118.700 0.022 0.000 2.518 25 N HA 0.439 5.180 4.740 0.002 0.000 0.283 25 N C 0.880 176.403 175.510 0.021 0.000 1.119 25 N CA -0.409 52.653 53.050 0.021 0.000 0.983 25 N CB 1.045 39.539 38.487 0.012 0.000 1.139 25 N HN 0.264 nan 8.380 nan 0.000 0.465 26 L N 1.473 122.711 121.223 0.026 0.000 2.540 26 L HA 0.021 4.362 4.340 0.002 0.000 0.276 26 L C 1.071 177.954 176.870 0.021 0.000 1.212 26 L CA -0.197 54.661 54.840 0.029 0.000 0.893 26 L CB 0.055 42.136 42.059 0.036 0.000 1.138 26 L HN 0.477 nan 8.230 nan 0.000 0.491 27 A N 2.261 125.094 122.820 0.022 0.000 2.440 27 A HA 0.343 4.664 4.320 0.002 0.000 0.251 27 A C 1.000 178.594 177.584 0.017 0.000 1.089 27 A CA 0.066 52.114 52.037 0.019 0.000 0.779 27 A CB 0.275 19.292 19.000 0.028 0.000 1.022 27 A HN 0.869 nan 8.150 nan 0.000 0.492 28 T N -0.669 113.890 114.554 0.008 0.000 3.069 28 T HA 0.197 4.548 4.350 0.002 0.000 0.252 28 T C 0.784 175.486 174.700 0.003 0.000 1.053 28 T CA 0.411 62.513 62.100 0.003 0.000 0.964 28 T CB -0.659 68.207 68.868 -0.004 0.000 1.005 28 T HN 0.903 nan 8.240 nan 0.000 0.532 29 S N 2.060 117.771 115.700 0.018 0.000 2.614 29 S HA 0.383 4.854 4.470 0.002 0.000 0.265 29 S C 0.087 174.706 174.600 0.030 0.000 1.303 29 S CA -0.886 57.340 58.200 0.042 0.000 1.000 29 S CB 0.316 63.591 63.200 0.126 0.000 0.935 29 S HN 0.304 nan 8.310 nan 0.000 0.551 30 N N 0.794 119.509 118.700 0.024 0.000 2.424 30 N HA 0.128 4.869 4.740 0.002 0.000 0.257 30 N C -0.224 175.283 175.510 -0.005 0.000 1.250 30 N CA -0.180 52.867 53.050 -0.005 0.000 0.946 30 N CB -0.139 38.334 38.487 -0.024 0.000 1.175 30 N HN 0.863 nan 8.380 nan 0.000 0.477 31 H N 1.218 120.210 119.070 -0.130 0.000 3.125 31 H HA 0.067 4.624 4.556 0.002 0.000 0.310 31 H C -1.978 173.262 175.328 -0.147 0.000 0.980 31 H CA -0.690 55.270 56.048 -0.147 0.000 1.422 31 H CB -0.084 29.558 29.762 -0.199 0.000 1.432 31 H HN 0.299 nan 8.280 nan 0.000 0.577 32 P HA -0.106 nan 4.420 nan 0.000 0.261 32 P C 0.387 177.487 177.300 -0.334 0.000 1.173 32 P CA 0.224 63.079 63.100 -0.408 0.000 0.760 32 P CB 0.642 32.067 31.700 -0.458 0.000 0.783 33 D N 2.844 123.115 120.400 -0.214 0.000 2.149 33 D HA -0.112 4.529 4.640 0.002 0.000 0.198 33 D C 2.162 178.391 176.300 -0.118 0.000 0.990 33 D CA 1.746 55.668 54.000 -0.130 0.000 0.839 33 D CB -0.597 40.151 40.800 -0.088 0.000 0.948 33 D HN 0.541 nan 8.370 nan 0.000 0.460 34 G N 0.178 108.876 108.800 -0.170 0.000 2.498 34 G HA2 -0.142 3.819 3.960 0.002 0.000 0.219 34 G HA3 -0.142 3.819 3.960 0.002 0.000 0.219 34 G C 1.439 176.288 174.900 -0.085 0.000 1.119 34 G CA 0.090 45.104 45.100 -0.143 0.000 0.766 34 G HN 0.293 nan 8.290 nan 0.000 0.552 35 L N 0.127 121.268 121.223 -0.137 0.000 2.592 35 L HA 0.299 4.640 4.340 0.002 0.000 0.227 35 L C 1.732 178.655 176.870 0.089 0.000 1.127 35 L CA 0.149 54.981 54.840 -0.014 0.000 0.884 35 L CB -0.531 41.404 42.059 -0.208 0.000 1.065 35 L HN 0.382 nan 8.230 nan 0.000 0.457 36 G N 0.109 108.945 108.800 0.059 0.000 2.498 36 G HA2 -0.296 3.665 3.960 0.002 0.000 0.245 36 G HA3 -0.296 3.665 3.960 0.002 0.000 0.245 36 G C -0.471 174.506 174.900 0.129 0.000 1.204 36 G CA -0.377 44.785 45.100 0.103 0.000 0.933 36 G HN 0.306 nan 8.290 nan 0.000 0.574 37 H N 2.363 121.481 119.070 0.079 0.000 2.476 37 H HA 0.365 4.922 4.556 0.002 0.000 0.328 37 H C 1.712 177.078 175.328 0.065 0.000 1.073 37 H CA 0.109 56.197 56.048 0.067 0.000 1.229 37 H CB 1.524 31.313 29.762 0.044 0.000 1.432 37 H HN 0.682 nan 8.280 nan 0.000 0.477 38 K N 4.937 125.310 120.400 -0.046 0.000 2.280 38 K HA -0.116 4.205 4.320 0.002 0.000 0.202 38 K C 1.362 178.104 176.600 0.237 0.000 1.047 38 K CA 0.704 56.947 56.287 -0.074 0.000 0.942 38 K CB -0.248 31.899 32.500 -0.588 0.000 0.739 38 K HN 0.417 nan 8.250 nan 0.000 0.457 39 L N 2.488 124.034 121.223 0.539 0.000 2.093 39 L HA -0.067 4.274 4.340 0.002 0.000 0.208 39 L C 1.848 178.860 176.870 0.237 0.000 1.085 39 L CA 2.313 57.448 54.840 0.492 0.000 0.755 39 L CB -0.446 41.849 42.059 0.393 0.000 0.904 39 L HN 0.521 nan 8.230 nan 0.000 0.435 40 T N -4.434 110.238 114.554 0.196 0.000 3.003 40 T HA 0.170 4.521 4.350 0.002 0.000 0.261 40 T C 0.780 175.537 174.700 0.095 0.000 1.003 40 T CA -0.346 61.813 62.100 0.100 0.000 0.917 40 T CB -0.499 68.391 68.868 0.037 0.000 1.084 40 T HN 0.164 nan 8.240 nan 0.000 0.522 41 N N 2.545 121.320 118.700 0.125 0.000 2.401 41 N HA 0.168 4.909 4.740 0.002 0.000 0.255 41 N C 0.198 175.757 175.510 0.082 0.000 1.110 41 N CA -0.150 52.959 53.050 0.100 0.000 0.949 41 N CB 0.561 39.125 38.487 0.127 0.000 1.110 41 N HN 0.074 nan 8.380 nan 0.000 0.490 42 N N 1.390 120.122 118.700 0.053 0.000 2.512 42 N HA -0.018 4.723 4.740 0.002 0.000 0.183 42 N C 0.634 176.163 175.510 0.031 0.000 1.073 42 N CA 0.596 53.669 53.050 0.039 0.000 0.911 42 N CB 0.347 38.845 38.487 0.018 0.000 0.964 42 N HN 0.419 nan 8.380 nan 0.000 0.447 43 S N -0.381 115.339 115.700 0.033 0.000 2.497 43 S HA 0.335 4.806 4.470 0.002 0.000 0.221 43 S C 0.636 175.263 174.600 0.044 0.000 1.037 43 S CA -0.012 58.203 58.200 0.025 0.000 0.920 43 S CB 1.195 64.400 63.200 0.008 0.000 0.800 43 S HN 0.106 nan 8.310 nan 0.000 0.505 44 I N 1.193 121.808 120.570 0.075 0.000 2.500 44 I HA 0.434 4.605 4.170 0.002 0.000 0.286 44 I C -0.241 175.950 176.117 0.124 0.000 1.063 44 I CA -0.134 61.230 61.300 0.107 0.000 1.062 44 I CB 2.259 40.350 38.000 0.152 0.000 1.223 44 I HN 0.000 nan 8.210 nan 0.000 0.435 45 T N 4.905 119.500 114.554 0.069 0.000 2.606 45 T HA 0.734 5.085 4.350 0.002 0.000 0.289 45 T C -1.564 173.056 174.700 -0.132 0.000 1.113 45 T CA -0.296 61.778 62.100 -0.043 0.000 1.106 45 T CB 1.688 70.591 68.868 0.059 0.000 1.611 45 T HN 0.449 nan 8.240 nan 0.000 0.471 46 V N -0.205 119.631 119.914 -0.131 0.000 3.130 46 V HA 0.763 4.884 4.120 0.002 0.000 0.310 46 V C -0.290 175.860 176.094 0.093 0.000 1.158 46 V CA -0.624 61.622 62.300 -0.090 0.000 1.029 46 V CB 1.839 33.499 31.823 -0.271 0.000 1.057 46 V HN 0.908 nan 8.190 nan 0.000 0.436 47 D N 0.422 120.887 120.400 0.109 0.000 2.772 47 D HA 0.241 4.882 4.640 0.002 0.000 0.255 47 D C 1.190 177.637 176.300 0.245 0.000 1.206 47 D CA 0.363 54.478 54.000 0.191 0.000 1.126 47 D CB 0.315 41.215 40.800 0.165 0.000 1.012 47 D HN 0.528 nan 8.370 nan 0.000 0.322 48 F N 1.397 121.414 119.950 0.111 0.000 2.046 48 F HA -0.065 4.463 4.527 0.002 0.000 0.297 48 F C 1.308 177.157 175.800 0.083 0.000 1.123 48 F CA 1.537 59.598 58.000 0.101 0.000 1.199 48 F CB -0.495 38.547 39.000 0.071 0.000 0.972 48 F HN 0.113 nan 8.300 nan 0.000 0.474 49 S N -0.620 115.120 115.700 0.067 0.000 2.687 49 S HA 0.238 4.709 4.470 0.002 0.000 0.283 49 S C 0.840 175.387 174.600 -0.089 0.000 1.170 49 S CA -0.309 57.840 58.200 -0.084 0.000 1.008 49 S CB 1.562 64.844 63.200 0.137 0.000 1.026 49 S HN 0.282 nan 8.310 nan 0.000 0.541 50 E N 1.307 121.437 120.200 -0.118 0.000 2.209 50 E HA -0.195 4.156 4.350 0.002 0.000 0.196 50 E C 1.292 177.863 176.600 -0.048 0.000 0.993 50 E CA 1.808 58.134 56.400 -0.123 0.000 0.819 50 E CB -0.234 29.407 29.700 -0.099 0.000 0.745 50 E HN 0.777 nan 8.360 nan 0.000 0.477 51 N N 0.089 118.788 118.700 -0.003 0.000 2.214 51 N HA -0.016 4.725 4.740 0.002 0.000 0.214 51 N C -0.288 175.248 175.510 0.043 0.000 1.132 51 N CA -0.158 52.910 53.050 0.030 0.000 0.856 51 N CB 0.097 38.603 38.487 0.032 0.000 1.020 51 N HN 0.102 nan 8.380 nan 0.000 0.509 52 L N 1.873 123.122 121.223 0.043 0.000 2.314 52 L HA 0.455 4.796 4.340 0.002 0.000 0.275 52 L C -0.527 176.367 176.870 0.040 0.000 1.068 52 L CA -0.781 54.095 54.840 0.060 0.000 0.894 52 L CB -0.012 42.111 42.059 0.107 0.000 1.275 52 L HN 0.023 nan 8.230 nan 0.000 0.432 53 L N 3.588 124.835 121.223 0.039 0.000 2.485 53 L HA 0.219 4.560 4.340 0.002 0.000 0.275 53 L C 0.478 177.361 176.870 0.022 0.000 1.207 53 L CA 0.412 55.276 54.840 0.041 0.000 0.855 53 L CB 0.453 42.531 42.059 0.032 0.000 1.114 53 L HN 0.596 nan 8.230 nan 0.000 0.485 54 E N 3.907 124.121 120.200 0.022 0.000 2.283 54 E HA 0.426 4.777 4.350 0.002 0.000 0.258 54 E C -1.591 175.018 176.600 0.014 0.000 0.893 54 E CA -0.558 55.848 56.400 0.011 0.000 0.798 54 E CB 1.163 30.878 29.700 0.024 0.000 1.242 54 E HN 0.459 nan 8.360 nan 0.000 0.414 55 L N 5.957 127.177 121.223 -0.005 0.000 2.307 55 L HA 0.595 4.936 4.340 0.002 0.000 0.284 55 L C -0.349 176.518 176.870 -0.005 0.000 1.023 55 L CA -0.859 53.977 54.840 -0.006 0.000 0.810 55 L CB 1.357 43.394 42.059 -0.037 0.000 1.231 55 L HN 0.531 nan 8.230 nan 0.000 0.423 56 I N 2.118 122.691 120.570 0.004 0.000 2.468 56 I HA 0.249 4.420 4.170 0.002 0.000 0.285 56 I C 0.386 176.501 176.117 -0.002 0.000 1.039 56 I CA -0.451 60.849 61.300 0.000 0.000 1.074 56 I CB 2.279 40.284 38.000 0.008 0.000 1.228 56 I HN 0.606 nan 8.210 nan 0.000 0.436 57 T N 2.801 117.353 114.554 -0.003 0.000 2.882 57 T HA 0.427 4.778 4.350 0.002 0.000 0.287 57 T C 0.267 174.945 174.700 -0.037 0.000 1.014 57 T CA -0.796 61.318 62.100 0.023 0.000 1.049 57 T CB 1.333 70.249 68.868 0.080 0.000 1.001 57 T HN 0.253 nan 8.240 nan 0.000 0.525 58 K N 1.523 121.888 120.400 -0.058 0.000 2.118 58 K HA 0.403 4.724 4.320 0.002 0.000 0.240 58 K C -2.515 173.864 176.600 -0.369 0.000 1.035 58 K CA -2.266 53.888 56.287 -0.222 0.000 0.899 58 K CB -0.113 32.224 32.500 -0.272 0.000 1.085 58 K HN 0.472 nan 8.250 nan 0.000 0.498 59 P HA 0.195 nan 4.420 nan 0.000 0.280 59 P C -0.659 176.321 177.300 -0.533 0.000 1.244 59 P CA 0.214 63.080 63.100 -0.390 0.000 0.784 59 P CB 0.604 32.102 31.700 -0.336 0.000 0.913 60 H N 1.288 120.283 119.070 -0.125 0.000 2.865 60 H HA 0.146 4.703 4.556 0.002 0.000 0.372 60 H C 0.225 175.509 175.328 -0.075 0.000 1.173 60 H CA -0.398 55.601 56.048 -0.082 0.000 1.147 60 H CB 1.917 31.644 29.762 -0.058 0.000 1.805 60 H HN 0.412 nan 8.280 nan 0.000 0.553 61 D N -0.224 120.223 120.400 0.079 0.000 2.328 61 D HA -0.021 4.620 4.640 0.002 0.000 0.226 61 D C 0.196 176.533 176.300 0.061 0.000 1.066 61 D CA -0.109 53.911 54.000 0.034 0.000 0.861 61 D CB 0.280 41.090 40.800 0.017 0.000 0.912 61 D HN 0.317 nan 8.370 nan 0.000 0.521 62 S N -1.354 114.395 115.700 0.082 0.000 2.541 62 S HA 0.429 4.900 4.470 0.002 0.000 0.271 62 S C 0.662 175.299 174.600 0.063 0.000 1.133 62 S CA -0.930 57.312 58.200 0.069 0.000 0.876 62 S CB 0.947 64.171 63.200 0.040 0.000 1.105 62 S HN -0.042 nan 8.310 nan 0.000 0.470 63 I N 1.131 121.747 120.570 0.076 0.000 2.286 63 I HA -0.139 4.032 4.170 0.002 0.000 0.248 63 I C 1.741 177.868 176.117 0.016 0.000 1.115 63 I CA 1.229 62.575 61.300 0.075 0.000 1.392 63 I CB -0.325 37.729 38.000 0.090 0.000 1.065 63 I HN 0.681 nan 8.210 nan 0.000 0.418 64 D N 1.269 121.666 120.400 -0.006 0.000 2.133 64 D HA -0.196 4.445 4.640 0.002 0.000 0.195 64 D C 2.158 178.405 176.300 -0.089 0.000 0.997 64 D CA 1.401 55.379 54.000 -0.037 0.000 0.840 64 D CB -0.175 40.605 40.800 -0.034 0.000 0.947 64 D HN 0.339 nan 8.370 nan 0.000 0.452 65 K N 0.340 120.660 120.400 -0.132 0.000 2.155 65 K HA 0.058 4.379 4.320 0.002 0.000 0.203 65 K C 2.088 178.355 176.600 -0.555 0.000 1.052 65 K CA 0.861 56.956 56.287 -0.319 0.000 0.948 65 K CB 0.061 32.372 32.500 -0.316 0.000 0.728 65 K HN 0.023 nan 8.250 nan 0.000 0.448 66 A N 1.522 124.156 122.820 -0.310 0.000 1.873 66 A HA -0.101 4.220 4.320 0.002 0.000 0.215 66 A C 2.099 179.642 177.584 -0.069 0.000 1.186 66 A CA 1.122 53.078 52.037 -0.135 0.000 0.616 66 A CB -0.491 18.523 19.000 0.023 0.000 0.823 66 A HN 0.135 nan 8.150 nan 0.000 0.442 67 I N -0.266 120.287 120.570 -0.029 0.000 2.315 67 I HA -0.180 3.990 4.170 0.002 0.000 0.248 67 I C 2.644 178.780 176.117 0.032 0.000 1.117 67 I CA 1.027 62.343 61.300 0.028 0.000 1.404 67 I CB -0.522 37.504 38.000 0.043 0.000 1.071 67 I HN 0.415 nan 8.210 nan 0.000 0.419 68 G N 0.108 108.884 108.800 -0.041 0.000 2.418 68 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 68 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 68 G C 1.551 176.459 174.900 0.012 0.000 1.158 68 G CA 0.652 45.732 45.100 -0.033 0.000 0.771 68 G HN 0.428 nan 8.290 nan 0.000 0.545 69 E N -0.330 119.833 120.200 -0.062 0.000 2.072 69 E HA -0.099 4.252 4.350 0.002 0.000 0.191 69 E C 2.393 179.017 176.600 0.040 0.000 0.985 69 E CA 0.675 57.071 56.400 -0.007 0.000 0.801 69 E CB -0.162 29.544 29.700 0.010 0.000 0.750 69 E HN 0.296 nan 8.360 nan 0.000 0.452 70 L N 0.384 121.631 121.223 0.041 0.000 2.083 70 L HA -0.181 4.160 4.340 0.002 0.000 0.209 70 L C 2.115 179.000 176.870 0.025 0.000 1.083 70 L CA 1.754 56.612 54.840 0.030 0.000 0.752 70 L CB -0.794 41.289 42.059 0.041 0.000 0.899 70 L HN 0.253 nan 8.230 nan 0.000 0.433 71 Y N -0.125 120.166 120.300 -0.016 0.000 2.181 71 Y HA -0.296 4.255 4.550 0.002 0.000 0.288 71 Y C 2.623 178.510 175.900 -0.021 0.000 1.146 71 Y CA 2.031 60.144 58.100 0.023 0.000 1.164 71 Y CB -0.016 38.439 38.460 -0.009 0.000 0.982 71 Y HN 0.341 nan 8.280 nan 0.000 0.515 72 Q N -0.055 119.880 119.800 0.226 0.000 2.050 72 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 72 Q C 2.286 178.342 176.000 0.094 0.000 0.980 72 Q CA 2.090 58.017 55.803 0.208 0.000 0.840 72 Q CB -0.318 28.519 28.738 0.165 0.000 0.898 72 Q HN 0.512 nan 8.270 nan 0.000 0.424 73 L N 0.181 121.416 121.223 0.020 0.000 2.042 73 L HA -0.217 4.124 4.340 0.002 0.000 0.210 73 L C 2.467 179.280 176.870 -0.095 0.000 1.076 73 L CA 0.992 55.832 54.840 0.000 0.000 0.749 73 L CB -0.448 41.601 42.059 -0.016 0.000 0.893 73 L HN 0.165 nan 8.230 nan 0.000 0.432 74 S N -0.008 115.493 115.700 -0.331 0.000 2.356 74 S HA -0.170 4.301 4.470 0.002 0.000 0.223 74 S C 2.230 176.400 174.600 -0.716 0.000 1.032 74 S CA 1.206 58.945 58.200 -0.768 0.000 1.005 74 S CB -0.348 61.889 63.200 -1.605 0.000 0.867 74 S HN 0.503 nan 8.310 nan 0.000 0.449 75 A N 1.034 123.601 122.820 -0.421 0.000 1.883 75 A HA -0.097 4.224 4.320 0.002 0.000 0.217 75 A C 1.926 179.551 177.584 0.069 0.000 1.186 75 A CA 1.526 53.569 52.037 0.010 0.000 0.624 75 A CB -0.901 18.318 19.000 0.364 0.000 0.822 75 A HN 0.480 nan 8.150 nan 0.000 0.444 76 F N 1.324 121.244 119.950 -0.051 0.000 2.134 76 F HA -0.133 4.395 4.527 0.002 0.000 0.299 76 F C 2.517 178.265 175.800 -0.087 0.000 1.097 76 F CA 2.189 60.164 58.000 -0.041 0.000 1.264 76 F CB -0.663 38.321 39.000 -0.027 0.000 1.001 76 F HN 0.213 nan 8.300 nan 0.000 0.479 77 T N 1.513 116.010 114.554 -0.095 0.000 2.652 77 T HA -0.169 4.182 4.350 0.002 0.000 0.267 77 T C 2.113 176.672 174.700 -0.235 0.000 1.039 77 T CA 1.457 63.440 62.100 -0.196 0.000 1.153 77 T CB -0.467 68.315 68.868 -0.143 0.000 0.863 77 T HN 0.097 nan 8.240 nan 0.000 0.428 78 L N 1.478 122.588 121.223 -0.188 0.000 2.083 78 L HA -0.094 4.247 4.340 0.002 0.000 0.209 78 L C 2.135 178.926 176.870 -0.131 0.000 1.083 78 L CA 1.758 56.526 54.840 -0.121 0.000 0.752 78 L CB -1.233 40.812 42.059 -0.024 0.000 0.899 78 L HN 0.262 nan 8.230 nan 0.000 0.433 79 D N -0.380 119.928 120.400 -0.154 0.000 2.263 79 D HA -0.140 4.501 4.640 0.002 0.000 0.208 79 D C 1.694 177.838 176.300 -0.261 0.000 0.971 79 D CA 0.771 54.672 54.000 -0.165 0.000 0.867 79 D CB 0.007 40.721 40.800 -0.143 0.000 0.929 79 D HN 0.377 nan 8.370 nan 0.000 0.492 80 N N -0.429 118.050 118.700 -0.369 0.000 2.254 80 N HA 0.094 4.835 4.740 0.002 0.000 0.190 80 N C 0.405 175.707 175.510 -0.347 0.000 1.107 80 N CA -0.013 52.796 53.050 -0.401 0.000 0.869 80 N CB 0.837 38.985 38.487 -0.565 0.000 0.983 80 N HN 0.216 nan 8.380 nan 0.000 0.487 81 M N 0.754 120.186 119.600 -0.280 0.000 2.255 81 M HA 0.130 4.611 4.480 0.002 0.000 0.336 81 M C 0.275 176.447 176.300 -0.213 0.000 1.135 81 M CA -0.388 54.757 55.300 -0.258 0.000 1.145 81 M CB 0.804 33.312 32.600 -0.153 0.000 1.473 81 M HN 0.015 nan 8.290 nan 0.000 0.462 82 H N 0.776 119.793 119.070 -0.089 0.000 3.038 82 H HA -0.034 4.523 4.556 0.002 0.000 0.338 82 H C 1.148 176.443 175.328 -0.055 0.000 1.041 82 H CA 0.742 56.750 56.048 -0.067 0.000 1.394 82 H CB 0.523 30.252 29.762 -0.056 0.000 1.357 82 H HN 0.804 nan 8.280 nan 0.000 0.600 83 S N 1.130 116.878 115.700 0.080 0.000 2.442 83 S HA -0.176 4.295 4.470 0.002 0.000 0.236 83 S C 1.047 175.663 174.600 0.027 0.000 1.007 83 S CA 1.075 59.293 58.200 0.030 0.000 0.965 83 S CB -0.068 63.142 63.200 0.017 0.000 0.773 83 S HN 0.726 nan 8.310 nan 0.000 0.504 84 D N 0.928 121.350 120.400 0.036 0.000 2.319 84 D HA 0.109 4.750 4.640 0.002 0.000 0.230 84 D C 0.157 176.466 176.300 0.016 0.000 1.094 84 D CA -0.040 53.967 54.000 0.011 0.000 0.856 84 D CB -0.358 40.434 40.800 -0.014 0.000 0.915 84 D HN 0.580 nan 8.370 nan 0.000 0.517 85 E N 0.077 120.296 120.200 0.032 0.000 2.227 85 E HA 0.630 4.981 4.350 0.002 0.000 0.268 85 E C -0.032 176.573 176.600 0.008 0.000 0.907 85 E CA -1.016 55.398 56.400 0.023 0.000 0.786 85 E CB 2.555 32.279 29.700 0.041 0.000 1.191 85 E HN 0.225 nan 8.360 nan 0.000 0.411 86 I N -1.521 119.050 120.570 0.002 0.000 3.239 86 I HA 0.574 4.745 4.170 0.002 0.000 0.314 86 I C -0.466 175.650 176.117 -0.002 0.000 1.126 86 I CA -1.468 59.831 61.300 -0.001 0.000 0.973 86 I CB 1.551 39.546 38.000 -0.009 0.000 1.252 86 I HN 0.493 nan 8.210 nan 0.000 0.463 87 I N 0.791 121.363 120.570 0.002 0.000 2.488 87 I HA 0.518 4.689 4.170 0.002 0.000 0.299 87 I C -0.778 175.333 176.117 -0.009 0.000 0.984 87 I CA -0.788 60.512 61.300 -0.000 0.000 1.250 87 I CB 1.676 39.676 38.000 0.001 0.000 1.389 87 I HN 0.542 nan 8.210 nan 0.000 0.488 88 L N 4.937 126.155 121.223 -0.009 0.000 2.268 88 L HA 0.341 4.682 4.340 0.002 0.000 0.289 88 L C 0.120 176.973 176.870 -0.029 0.000 1.064 88 L CA 0.297 55.123 54.840 -0.023 0.000 0.824 88 L CB -0.011 42.048 42.059 0.000 0.000 1.202 88 L HN 0.666 nan 8.230 nan 0.000 0.433 89 N N 2.812 121.473 118.700 -0.065 0.000 3.091 89 N HA 0.155 4.896 4.740 0.002 0.000 0.301 89 N C -0.729 174.728 175.510 -0.087 0.000 1.325 89 N CA 0.175 53.184 53.050 -0.067 0.000 1.143 89 N CB -0.034 38.400 38.487 -0.089 0.000 1.450 89 N HN 0.736 nan 8.380 nan 0.000 0.542 90 T N -2.266 112.265 114.554 -0.039 0.000 2.802 90 T HA 0.263 4.614 4.350 0.002 0.000 0.311 90 T C 0.709 175.435 174.700 0.043 0.000 1.405 90 T CA -0.521 61.575 62.100 -0.007 0.000 1.016 90 T CB 0.942 69.808 68.868 -0.003 0.000 1.352 90 T HN 0.007 nan 8.240 nan 0.000 0.498 91 S N 1.280 117.022 115.700 0.070 0.000 2.357 91 S HA 0.162 4.633 4.470 0.002 0.000 0.221 91 S C 1.009 175.666 174.600 0.095 0.000 1.031 91 S CA 0.719 58.968 58.200 0.082 0.000 0.982 91 S CB -0.097 63.158 63.200 0.091 0.000 0.853 91 S HN 0.535 nan 8.310 nan 0.000 0.458 92 M N 2.429 122.104 119.600 0.123 0.000 2.249 92 M HA 0.342 4.823 4.480 0.002 0.000 0.351 92 M C -2.400 173.994 176.300 0.156 0.000 1.180 92 M CA -2.777 52.605 55.300 0.137 0.000 1.127 92 M CB -0.161 32.535 32.600 0.160 0.000 1.546 92 M HN 0.010 nan 8.290 nan 0.000 0.461 93 P HA 0.325 nan 4.420 nan 0.000 0.274 93 P C -0.277 177.148 177.300 0.209 0.000 1.256 93 P CA -0.408 62.774 63.100 0.136 0.000 0.795 93 P CB 0.882 32.640 31.700 0.096 0.000 1.038 94 L N -0.262 121.083 121.223 0.204 0.000 2.777 94 L HA 0.206 4.547 4.340 0.002 0.000 0.195 94 L C 1.420 178.368 176.870 0.131 0.000 1.190 94 L CA -0.535 54.484 54.840 0.298 0.000 0.933 94 L CB -0.466 41.747 42.059 0.257 0.000 1.758 94 L HN 0.368 nan 8.230 nan 0.000 0.515 95 S N -0.605 115.116 115.700 0.035 0.000 2.549 95 S HA 0.482 4.953 4.470 0.002 0.000 0.286 95 S C -0.361 174.227 174.600 -0.019 0.000 1.314 95 S CA -0.265 57.880 58.200 -0.092 0.000 1.062 95 S CB 0.129 63.230 63.200 -0.164 0.000 0.865 95 S HN 0.572 nan 8.310 nan 0.000 0.498 96 A N 4.277 127.082 122.820 -0.025 0.000 2.612 96 A HA 0.590 4.911 4.320 0.002 0.000 0.293 96 A C -0.919 176.664 177.584 -0.002 0.000 1.075 96 A CA -0.854 51.184 52.037 0.001 0.000 0.680 96 A CB 1.217 20.232 19.000 0.026 0.000 1.279 96 A HN 0.756 nan 8.150 nan 0.000 0.411 97 N N 0.225 118.930 118.700 0.008 0.000 2.362 97 N HA 0.179 4.920 4.740 0.002 0.000 0.298 97 N C -0.535 174.990 175.510 0.026 0.000 1.048 97 N CA -0.534 52.522 53.050 0.010 0.000 0.858 97 N CB 1.705 40.196 38.487 0.006 0.000 1.218 97 N HN 0.566 nan 8.380 nan 0.000 0.488 98 D N 1.973 122.391 120.400 0.029 0.000 2.158 98 D HA -0.163 4.478 4.640 0.002 0.000 0.197 98 D C 0.960 177.290 176.300 0.050 0.000 0.995 98 D CA 1.500 55.527 54.000 0.046 0.000 0.846 98 D CB 0.057 40.882 40.800 0.042 0.000 0.941 98 D HN 0.578 nan 8.370 nan 0.000 0.456 99 N N 0.810 119.531 118.700 0.035 0.000 2.364 99 N HA -0.108 4.633 4.740 0.002 0.000 0.183 99 N C 0.851 176.380 175.510 0.030 0.000 1.022 99 N CA 0.754 53.823 53.050 0.030 0.000 0.883 99 N CB -0.113 38.386 38.487 0.020 0.000 0.965 99 N HN 0.240 nan 8.380 nan 0.000 0.438 100 D N -0.092 120.328 120.400 0.033 0.000 2.350 100 D HA 0.136 4.777 4.640 0.002 0.000 0.213 100 D C 0.233 176.561 176.300 0.046 0.000 1.031 100 D CA 0.109 54.127 54.000 0.031 0.000 0.861 100 D CB 0.520 41.335 40.800 0.026 0.000 0.926 100 D HN 0.279 nan 8.370 nan 0.000 0.520 101 I N 1.837 122.449 120.570 0.070 0.000 2.312 101 I HA 0.122 4.293 4.170 0.002 0.000 0.291 101 I C 0.017 176.191 176.117 0.095 0.000 1.031 101 I CA -0.405 60.963 61.300 0.112 0.000 1.293 101 I CB 0.797 38.903 38.000 0.176 0.000 1.403 101 I HN -0.368 nan 8.210 nan 0.000 0.484 102 Q N 5.104 124.926 119.800 0.037 0.000 2.340 102 Q HA 0.381 4.722 4.340 0.002 0.000 0.268 102 Q C -0.751 175.147 176.000 -0.170 0.000 1.031 102 Q CA -1.014 54.768 55.803 -0.035 0.000 0.804 102 Q CB 2.351 31.067 28.738 -0.037 0.000 1.286 102 Q HN 0.475 nan 8.270 nan 0.000 0.448 103 E N 1.208 121.244 120.200 -0.273 0.000 2.452 103 E HA 0.217 4.568 4.350 0.002 0.000 0.261 103 E C -0.190 176.237 176.600 -0.288 0.000 0.987 103 E CA 0.087 56.188 56.400 -0.498 0.000 0.926 103 E CB 0.420 29.898 29.700 -0.371 0.000 0.934 103 E HN 0.578 nan 8.360 nan 0.000 0.452 104 A N 3.079 125.727 122.820 -0.287 0.000 2.531 104 A HA 0.042 4.363 4.320 0.002 0.000 0.236 104 A C 0.007 177.480 177.584 -0.186 0.000 1.062 104 A CA -0.149 51.733 52.037 -0.259 0.000 0.760 104 A CB 0.219 19.012 19.000 -0.345 0.000 0.995 104 A HN 0.557 nan 8.150 nan 0.000 0.501 105 D N 1.507 121.746 120.400 -0.269 0.000 2.412 105 D HA 0.383 5.024 4.640 0.002 0.000 0.224 105 D C -0.572 175.587 176.300 -0.236 0.000 1.093 105 D CA -0.228 53.683 54.000 -0.148 0.000 0.850 105 D CB 0.041 40.770 40.800 -0.118 0.000 1.046 105 D HN 0.324 nan 8.370 nan 0.000 0.507 106 F N 2.350 122.293 119.950 -0.012 0.000 2.645 106 F HA 0.346 4.874 4.527 0.002 0.000 0.300 106 F C 1.651 177.562 175.800 0.185 0.000 1.115 106 F CA 0.461 58.509 58.000 0.081 0.000 1.355 106 F CB 0.271 39.297 39.000 0.044 0.000 1.026 106 F HN 0.607 nan 8.300 nan 0.000 0.536 107 G N 0.630 109.574 108.800 0.240 0.000 2.698 107 G HA2 -0.240 3.721 3.960 0.002 0.000 0.225 107 G HA3 -0.240 3.721 3.960 0.002 0.000 0.225 107 G C 0.650 175.608 174.900 0.097 0.000 1.345 107 G CA -0.177 45.040 45.100 0.195 0.000 0.871 107 G HN 0.414 nan 8.290 nan 0.000 0.540 108 S N -1.061 114.668 115.700 0.047 0.000 2.556 108 S HA 0.475 4.946 4.470 0.002 0.000 0.216 108 S C 1.316 175.896 174.600 -0.034 0.000 0.970 108 S CA 1.043 59.248 58.200 0.008 0.000 0.912 108 S CB -0.205 62.999 63.200 0.007 0.000 0.790 108 S HN 2.252 nan 8.310 nan 0.000 0.504 109 S N 1.928 117.595 115.700 -0.055 0.000 2.589 109 S HA 0.268 4.739 4.470 0.002 0.000 0.265 109 S C 0.932 175.419 174.600 -0.187 0.000 1.342 109 S CA -0.507 57.623 58.200 -0.116 0.000 1.005 109 S CB 0.247 63.371 63.200 -0.127 0.000 0.909 109 S HN 0.256 nan 8.310 nan 0.000 0.555 110 N N 1.407 119.917 118.700 -0.317 0.000 2.104 110 N HA -0.112 4.628 4.740 0.002 0.000 0.190 110 N C 1.937 177.029 175.510 -0.695 0.000 1.024 110 N CA 1.519 54.232 53.050 -0.560 0.000 0.853 110 N CB -0.962 36.989 38.487 -0.894 0.000 1.008 110 N HN 0.724 nan 8.380 nan 0.000 0.424 111 S N -0.112 115.226 115.700 -0.603 0.000 2.356 111 S HA -0.051 4.420 4.470 0.002 0.000 0.223 111 S C 2.012 176.492 174.600 -0.199 0.000 1.032 111 S CA 1.573 59.579 58.200 -0.323 0.000 1.005 111 S CB -0.662 62.452 63.200 -0.143 0.000 0.867 111 S HN 0.444 nan 8.310 nan 0.000 0.449 112 G N 1.233 109.954 108.800 -0.132 0.000 2.421 112 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 112 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 112 G C 1.617 176.506 174.900 -0.018 0.000 1.171 112 G CA 0.551 45.645 45.100 -0.010 0.000 0.775 112 G HN 0.536 nan 8.290 nan 0.000 0.543 113 R N -0.649 119.820 120.500 -0.052 0.000 2.096 113 R HA 0.091 4.432 4.340 0.002 0.000 0.235 113 R C 2.546 178.818 176.300 -0.047 0.000 1.127 113 R CA 1.329 57.410 56.100 -0.032 0.000 0.968 113 R CB -0.351 29.923 30.300 -0.043 0.000 0.861 113 R HN 0.426 nan 8.270 nan 0.000 0.440 114 M N 1.017 120.564 119.600 -0.089 0.000 2.175 114 M HA -0.173 4.308 4.480 0.002 0.000 0.264 114 M C 1.574 177.830 176.300 -0.074 0.000 1.063 114 M CA 1.731 56.992 55.300 -0.064 0.000 1.119 114 M CB 0.136 32.718 32.600 -0.030 0.000 1.377 114 M HN -0.063 nan 8.290 nan 0.000 0.415 115 K N -0.418 119.891 120.400 -0.151 0.000 2.097 115 K HA -0.174 4.147 4.320 0.002 0.000 0.205 115 K C 2.168 178.744 176.600 -0.040 0.000 1.050 115 K CA 1.415 57.575 56.287 -0.212 0.000 0.938 115 K CB -0.232 31.859 32.500 -0.681 0.000 0.718 115 K HN 0.394 nan 8.250 nan 0.000 0.442 116 R N 0.943 121.450 120.500 0.012 0.000 2.073 116 R HA -0.084 4.257 4.340 0.002 0.000 0.229 116 R C 2.075 178.393 176.300 0.030 0.000 1.120 116 R CA 0.943 57.087 56.100 0.073 0.000 0.967 116 R CB -0.115 30.242 30.300 0.095 0.000 0.862 116 R HN -0.056 nan 8.270 nan 0.000 0.436 117 V N 0.709 120.635 119.914 0.020 0.000 2.332 117 V HA -0.279 3.842 4.120 0.002 0.000 0.248 117 V C 2.067 178.188 176.094 0.045 0.000 1.055 117 V CA 1.977 64.279 62.300 0.004 0.000 1.038 117 V CB -0.824 30.986 31.823 -0.022 0.000 0.651 117 V HN 0.427 nan 8.190 nan 0.000 0.450 118 Y N 1.593 121.863 120.300 -0.050 0.000 2.114 118 Y HA -0.293 4.258 4.550 0.002 0.000 0.282 118 Y C 2.648 178.579 175.900 0.051 0.000 1.165 118 Y CA 1.944 60.030 58.100 -0.023 0.000 1.148 118 Y CB -0.384 38.041 38.460 -0.058 0.000 0.972 118 Y HN 0.129 nan 8.280 nan 0.000 0.504 119 R N 0.205 120.660 120.500 -0.075 0.000 2.096 119 R HA -0.126 4.215 4.340 0.002 0.000 0.235 119 R C 2.308 178.641 176.300 0.056 0.000 1.127 119 R CA 1.769 57.840 56.100 -0.048 0.000 0.968 119 R CB -0.212 30.013 30.300 -0.126 0.000 0.861 119 R HN 0.322 nan 8.270 nan 0.000 0.440 120 K N -0.389 120.008 120.400 -0.005 0.000 2.147 120 K HA -0.074 4.247 4.320 0.002 0.000 0.205 120 K C 2.124 178.716 176.600 -0.013 0.000 1.049 120 K CA 1.270 57.563 56.287 0.011 0.000 0.936 120 K CB -0.177 32.313 32.500 -0.017 0.000 0.722 120 K HN 0.306 nan 8.250 nan 0.000 0.446 121 G N 1.544 110.306 108.800 -0.064 0.000 2.418 121 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 121 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 121 G C 1.484 176.281 174.900 -0.171 0.000 1.158 121 G CA 0.495 45.521 45.100 -0.124 0.000 0.771 121 G HN 0.091 nan 8.290 nan 0.000 0.545 122 L N 0.842 121.993 121.223 -0.120 0.000 2.083 122 L HA -0.080 4.261 4.340 0.002 0.000 0.209 122 L C 3.172 180.065 176.870 0.039 0.000 1.083 122 L CA 1.160 56.009 54.840 0.015 0.000 0.752 122 L CB -0.456 41.619 42.059 0.026 0.000 0.899 122 L HN 0.163 nan 8.230 nan 0.000 0.433 123 S N 0.196 115.951 115.700 0.092 0.000 2.368 123 S HA -0.171 4.300 4.470 0.002 0.000 0.225 123 S C 2.226 176.830 174.600 0.008 0.000 1.030 123 S CA 1.296 59.552 58.200 0.093 0.000 0.999 123 S CB -0.313 63.000 63.200 0.189 0.000 0.844 123 S HN 0.504 nan 8.310 nan 0.000 0.459 124 A N 1.672 124.465 122.820 -0.044 0.000 1.898 124 A HA -0.044 4.277 4.320 0.002 0.000 0.216 124 A C 2.175 179.669 177.584 -0.150 0.000 1.181 124 A CA 1.174 53.166 52.037 -0.074 0.000 0.620 124 A CB -0.349 18.601 19.000 -0.083 0.000 0.819 124 A HN 0.407 nan 8.150 nan 0.000 0.442 125 R N -2.507 117.780 120.500 -0.355 0.000 2.093 125 R HA 0.010 4.351 4.340 0.002 0.000 0.224 125 R C 1.192 177.173 176.300 -0.533 0.000 1.101 125 R CA 1.543 57.244 56.100 -0.664 0.000 0.979 125 R CB -0.147 29.294 30.300 -1.431 0.000 0.877 125 R HN 0.672 nan 8.270 nan 0.000 0.441 126 Y N -1.475 118.816 120.300 -0.014 0.000 2.452 126 Y HA 0.394 4.945 4.550 0.002 0.000 0.262 126 Y C 0.766 176.652 175.900 -0.024 0.000 1.089 126 Y CA 0.132 58.235 58.100 0.005 0.000 1.262 126 Y CB 1.009 39.470 38.460 0.001 0.000 1.236 126 Y HN 0.149 nan 8.280 nan 0.000 0.512 127 G N 0.962 109.811 108.800 0.081 0.000 2.663 127 G HA2 -0.179 3.782 3.960 0.002 0.000 0.686 127 G HA3 -0.179 3.782 3.960 0.002 0.000 0.686 127 G C 0.201 175.080 174.900 -0.035 0.000 1.246 127 G CA -0.368 44.752 45.100 0.035 0.000 0.795 127 G HN 0.128 nan 8.290 nan 0.000 0.627 128 K N 0.219 120.601 120.400 -0.029 0.000 2.137 128 K HA 0.080 4.401 4.320 0.002 0.000 0.202 128 K C 2.573 179.101 176.600 -0.119 0.000 1.052 128 K CA 1.133 57.363 56.287 -0.095 0.000 0.961 128 K CB 0.078 32.639 32.500 0.101 0.000 0.741 128 K HN 0.389 nan 8.250 nan 0.000 0.452 129 I N 2.658 123.203 120.570 -0.041 0.000 2.264 129 I HA -0.272 3.899 4.170 0.002 0.000 0.248 129 I C 2.117 178.204 176.117 -0.048 0.000 1.111 129 I CA 1.419 62.706 61.300 -0.021 0.000 1.382 129 I CB -0.126 37.876 38.000 0.003 0.000 1.060 129 I HN 0.160 nan 8.210 nan 0.000 0.418 130 M N -1.001 118.552 119.600 -0.078 0.000 2.374 130 M HA -0.090 4.391 4.480 0.002 0.000 0.264 130 M C 1.496 177.713 176.300 -0.139 0.000 1.067 130 M CA 1.296 56.540 55.300 -0.093 0.000 1.103 130 M CB -1.589 30.948 32.600 -0.105 0.000 1.402 130 M HN 0.244 nan 8.290 nan 0.000 0.444 131 Q N 1.828 121.471 119.800 -0.261 0.000 2.435 131 Q HA 0.140 4.481 4.340 0.002 0.000 0.207 131 Q C 1.978 177.913 176.000 -0.108 0.000 0.956 131 Q CA 0.867 56.457 55.803 -0.356 0.000 0.917 131 Q CB -0.506 27.514 28.738 -1.197 0.000 0.997 131 Q HN 0.896 nan 8.270 nan 0.000 0.497 132 I N -3.245 117.308 120.570 -0.028 0.000 3.861 132 I HA 0.260 4.431 4.170 0.002 0.000 0.329 132 I C 0.322 176.474 176.117 0.058 0.000 1.321 132 I CA -0.334 61.006 61.300 0.066 0.000 1.126 132 I CB 0.048 38.103 38.000 0.092 0.000 1.018 132 I HN -0.177 nan 8.210 nan 0.000 0.407 133 I N 2.685 123.278 120.570 0.038 0.000 2.529 133 I HA 0.127 4.298 4.170 0.002 0.000 0.284 133 I C 0.632 176.788 176.117 0.064 0.000 1.082 133 I CA 0.092 61.423 61.300 0.051 0.000 1.406 133 I CB 1.082 39.104 38.000 0.036 0.000 1.405 133 I HN 0.393 nan 8.210 nan 0.000 0.548 134 S N 4.218 119.959 115.700 0.067 0.000 2.568 134 S HA 0.928 5.399 4.470 0.002 0.000 0.302 134 S C -0.311 174.330 174.600 0.069 0.000 1.082 134 S CA -0.599 57.637 58.200 0.060 0.000 1.009 134 S CB 2.243 65.471 63.200 0.047 0.000 1.069 134 S HN 0.831 nan 8.310 nan 0.000 0.500 135 G N 0.419 109.253 108.800 0.057 0.000 2.827 135 G HA2 0.643 4.604 3.960 0.002 0.000 0.296 135 G HA3 0.643 4.604 3.960 0.002 0.000 0.296 135 G C -1.587 173.347 174.900 0.056 0.000 1.362 135 G CA -0.800 44.356 45.100 0.093 0.000 0.809 135 G HN 0.654 nan 8.290 nan 0.000 0.522 136 I N 0.716 121.369 120.570 0.139 0.000 2.474 136 I HA 0.376 4.547 4.170 0.002 0.000 0.294 136 I C -0.576 175.740 176.117 0.332 0.000 1.005 136 I CA -0.526 60.862 61.300 0.147 0.000 1.113 136 I CB 1.377 39.466 38.000 0.148 0.000 1.289 136 I HN 0.500 nan 8.210 nan 0.000 0.436 137 H N 5.292 124.434 119.070 0.119 0.000 2.466 137 H HA 0.311 4.868 4.556 0.002 0.000 0.338 137 H C -1.442 173.974 175.328 0.147 0.000 1.091 137 H CA -0.619 55.507 56.048 0.131 0.000 1.207 137 H CB 2.343 32.169 29.762 0.108 0.000 1.466 137 H HN 0.447 nan 8.280 nan 0.000 0.493 138 Y N 3.622 124.013 120.300 0.153 0.000 2.356 138 Y HA 0.179 4.730 4.550 0.002 0.000 0.334 138 Y C -0.674 175.283 175.900 0.095 0.000 0.958 138 Y CA -0.919 57.235 58.100 0.089 0.000 1.196 138 Y CB 0.476 38.959 38.460 0.038 0.000 1.137 138 Y HN 0.615 nan 8.280 nan 0.000 0.485 139 N N 6.810 125.428 118.700 -0.136 0.000 2.426 139 N HA 0.290 5.031 4.740 0.002 0.000 0.275 139 N C -1.669 173.801 175.510 -0.067 0.000 1.019 139 N CA -0.164 52.872 53.050 -0.024 0.000 0.941 139 N CB 1.695 40.086 38.487 -0.159 0.000 1.123 139 N HN 0.586 nan 8.380 nan 0.000 0.486 140 F N 1.127 121.030 119.950 -0.079 0.000 2.581 140 F HA 0.380 4.908 4.527 0.002 0.000 0.311 140 F C -0.834 174.893 175.800 -0.122 0.000 1.113 140 F CA -0.632 57.284 58.000 -0.141 0.000 0.935 140 F CB 1.367 40.306 39.000 -0.101 0.000 1.232 140 F HN 0.378 nan 8.300 nan 0.000 0.445 141 S N 4.204 119.424 115.700 -0.801 0.000 2.526 141 S HA 0.710 5.181 4.470 0.002 0.000 0.293 141 S C -1.066 173.030 174.600 -0.839 0.000 1.092 141 S CA -0.647 57.262 58.200 -0.485 0.000 0.980 141 S CB 1.294 64.389 63.200 -0.176 0.000 1.048 141 S HN 0.425 nan 8.310 nan 0.000 0.483 142 F N 1.777 121.601 119.950 -0.210 0.000 2.382 142 F HA 0.282 4.810 4.527 0.001 0.000 0.331 142 F C 1.309 177.003 175.800 -0.177 0.000 1.121 142 F CA -0.487 57.375 58.000 -0.230 0.000 1.183 142 F CB 0.426 39.321 39.000 -0.175 0.000 1.207 142 F HN 0.667 nan 8.300 nan 0.000 0.555 143 D N 2.575 122.993 120.400 0.031 0.000 2.581 143 D HA -0.103 4.538 4.640 0.002 0.000 0.238 143 D C 0.871 177.184 176.300 0.020 0.000 1.145 143 D CA 0.398 54.398 54.000 -0.000 0.000 0.866 143 D CB 0.686 41.487 40.800 0.002 0.000 1.151 143 D HN 0.569 nan 8.370 nan 0.000 0.500 144 K N 3.066 123.476 120.400 0.017 0.000 2.152 144 K HA -0.157 4.163 4.320 0.002 0.000 0.206 144 K C 1.158 177.761 176.600 0.006 0.000 1.048 144 K CA 1.034 57.337 56.287 0.027 0.000 0.933 144 K CB 0.152 32.666 32.500 0.024 0.000 0.721 144 K HN 0.466 nan 8.250 nan 0.000 0.447 145 D N 1.196 121.596 120.400 0.001 0.000 2.117 145 D HA -0.151 4.490 4.640 0.002 0.000 0.197 145 D C 1.867 178.155 176.300 -0.019 0.000 0.987 145 D CA 0.712 54.712 54.000 0.001 0.000 0.829 145 D CB -0.266 40.542 40.800 0.013 0.000 0.961 145 D HN 0.024 nan 8.370 nan 0.000 0.460 146 L N 0.852 122.050 121.223 -0.042 0.000 2.012 146 L HA -0.150 4.191 4.340 0.002 0.000 0.210 146 L C 1.994 178.749 176.870 -0.192 0.000 1.073 146 L CA 1.432 56.197 54.840 -0.126 0.000 0.748 146 L CB -0.472 41.507 42.059 -0.133 0.000 0.891 146 L HN -0.044 nan 8.230 nan 0.000 0.431 147 I N -0.613 119.864 120.570 -0.155 0.000 2.226 147 I HA -0.234 3.937 4.170 0.002 0.000 0.245 147 I C 2.492 178.545 176.117 -0.107 0.000 1.100 147 I CA 1.433 62.623 61.300 -0.182 0.000 1.374 147 I CB -1.558 36.369 38.000 -0.122 0.000 1.057 147 I HN 0.293 nan 8.210 nan 0.000 0.413 148 S N 1.525 117.195 115.700 -0.050 0.000 2.356 148 S HA -0.168 4.303 4.470 0.002 0.000 0.223 148 S C 1.718 176.309 174.600 -0.016 0.000 1.032 148 S CA 1.453 59.641 58.200 -0.020 0.000 1.005 148 S CB -0.443 62.756 63.200 -0.002 0.000 0.867 148 S HN 0.462 nan 8.310 nan 0.000 0.449 149 N N 1.693 120.385 118.700 -0.013 0.000 2.104 149 N HA 0.017 4.758 4.740 0.002 0.000 0.190 149 N C 1.607 177.143 175.510 0.043 0.000 1.024 149 N CA 1.058 54.130 53.050 0.036 0.000 0.853 149 N CB -0.517 38.025 38.487 0.093 0.000 1.008 149 N HN 0.388 nan 8.380 nan 0.000 0.424 150 I N 0.623 121.170 120.570 -0.039 0.000 2.142 150 I HA -0.237 3.934 4.170 0.002 0.000 0.240 150 I C 2.285 178.391 176.117 -0.018 0.000 1.078 150 I CA 1.074 62.353 61.300 -0.034 0.000 1.343 150 I CB -0.404 37.488 38.000 -0.179 0.000 1.046 150 I HN 0.098 nan 8.210 nan 0.000 0.405 151 A N 0.611 123.406 122.820 -0.042 0.000 1.865 151 A HA -0.245 4.076 4.320 0.002 0.000 0.217 151 A C 2.396 179.979 177.584 -0.001 0.000 1.191 151 A CA 2.733 54.757 52.037 -0.021 0.000 0.623 151 A CB -1.282 17.707 19.000 -0.019 0.000 0.826 151 A HN 0.415 nan 8.150 nan 0.000 0.444 152 T N 0.243 114.800 114.554 0.005 0.000 2.684 152 T HA -0.210 4.141 4.350 0.002 0.000 0.267 152 T C 1.935 176.646 174.700 0.019 0.000 1.036 152 T CA 1.757 63.864 62.100 0.012 0.000 1.148 152 T CB -0.547 68.331 68.868 0.016 0.000 0.863 152 T HN 0.673 nan 8.240 nan 0.000 0.436 153 N N 1.031 119.750 118.700 0.032 0.000 2.069 153 N HA -0.109 4.632 4.740 0.002 0.000 0.191 153 N C 1.496 177.022 175.510 0.027 0.000 1.031 153 N CA 1.384 54.456 53.050 0.037 0.000 0.852 153 N CB -0.118 38.409 38.487 0.067 0.000 1.018 153 N HN 0.343 nan 8.380 nan 0.000 0.423 154 K N -0.080 120.335 120.400 0.025 0.000 2.444 154 K HA 0.093 4.414 4.320 0.002 0.000 0.193 154 K C -0.244 176.365 176.600 0.014 0.000 1.024 154 K CA 0.040 56.339 56.287 0.020 0.000 1.077 154 K CB 0.319 32.830 32.500 0.019 0.000 0.833 154 K HN 0.136 nan 8.250 nan 0.000 0.517 155 Q N -0.019 119.787 119.800 0.011 0.000 2.452 155 Q HA -0.154 4.187 4.340 0.002 0.000 0.318 155 Q C -0.449 175.553 176.000 0.003 0.000 1.386 155 Q CA 0.959 56.766 55.803 0.006 0.000 0.872 155 Q CB -2.243 26.499 28.738 0.007 0.000 1.151 155 Q HN 0.352 nan 8.270 nan 0.000 0.417 156 V N -3.681 116.234 119.914 0.002 0.000 3.156 156 V HA 0.890 5.011 4.120 0.002 0.000 0.311 156 V C 0.481 176.573 176.094 -0.004 0.000 1.208 156 V CA -0.407 61.892 62.300 -0.001 0.000 1.063 156 V CB 2.126 33.952 31.823 0.006 0.000 1.098 156 V HN 0.350 nan 8.190 nan 0.000 0.452 157 S N -0.277 115.420 115.700 -0.005 0.000 2.669 157 S HA 0.497 4.968 4.470 0.002 0.000 0.270 157 S C 1.006 175.620 174.600 0.024 0.000 1.225 157 S CA -0.404 57.795 58.200 -0.001 0.000 0.991 157 S CB 0.814 64.003 63.200 -0.018 0.000 0.987 157 S HN 0.729 nan 8.310 nan 0.000 0.552 158 I N 1.002 121.597 120.570 0.043 0.000 2.264 158 I HA -0.189 3.982 4.170 0.002 0.000 0.248 158 I C 2.559 178.793 176.117 0.194 0.000 1.111 158 I CA 1.294 62.649 61.300 0.092 0.000 1.382 158 I CB -0.653 37.418 38.000 0.119 0.000 1.060 158 I HN 0.686 nan 8.210 nan 0.000 0.418 159 S N 0.323 116.120 115.700 0.161 0.000 2.382 159 S HA -0.179 4.292 4.470 0.002 0.000 0.228 159 S C 1.569 176.324 174.600 0.259 0.000 1.027 159 S CA 1.228 59.564 58.200 0.226 0.000 0.991 159 S CB -0.283 62.964 63.200 0.077 0.000 0.823 159 S HN 0.433 nan 8.310 nan 0.000 0.469 160 D N 1.409 121.876 120.400 0.112 0.000 2.149 160 D HA -0.062 4.579 4.640 0.002 0.000 0.198 160 D C 1.843 178.228 176.300 0.140 0.000 0.990 160 D CA 0.777 54.836 54.000 0.099 0.000 0.839 160 D CB -0.218 40.600 40.800 0.030 0.000 0.948 160 D HN 0.263 nan 8.370 nan 0.000 0.460 161 I N 0.129 120.743 120.570 0.073 0.000 2.252 161 I HA -0.246 3.925 4.170 0.002 0.000 0.245 161 I C 2.212 178.297 176.117 -0.053 0.000 1.102 161 I CA 0.973 62.249 61.300 -0.041 0.000 1.385 161 I CB -1.205 36.699 38.000 -0.160 0.000 1.064 161 I HN 0.077 nan 8.210 nan 0.000 0.414 162 Y N -0.088 120.255 120.300 0.072 0.000 2.224 162 Y HA -0.247 4.304 4.550 0.002 0.000 0.289 162 Y C 2.484 178.387 175.900 0.005 0.000 1.146 162 Y CA 1.579 59.715 58.100 0.059 0.000 1.182 162 Y CB -0.453 38.047 38.460 0.067 0.000 0.983 162 Y HN -0.015 nan 8.280 nan 0.000 0.524 163 F N 0.129 120.147 119.950 0.112 0.000 2.234 163 F HA -0.195 4.333 4.527 0.002 0.000 0.299 163 F C 1.998 177.841 175.800 0.072 0.000 1.087 163 F CA 1.196 59.244 58.000 0.080 0.000 1.340 163 F CB -0.445 38.594 39.000 0.065 0.000 1.031 163 F HN 0.062 nan 8.300 nan 0.000 0.500 164 D N -0.155 120.348 120.400 0.172 0.000 2.117 164 D HA -0.141 4.500 4.640 0.002 0.000 0.197 164 D C 2.579 178.898 176.300 0.031 0.000 0.987 164 D CA 1.201 55.260 54.000 0.097 0.000 0.829 164 D CB -0.611 40.215 40.800 0.043 0.000 0.961 164 D HN 0.086 nan 8.370 nan 0.000 0.460 165 V N 1.278 121.178 119.914 -0.023 0.000 2.287 165 V HA -0.230 3.891 4.120 0.002 0.000 0.248 165 V C 2.674 178.719 176.094 -0.082 0.000 1.053 165 V CA 1.186 63.464 62.300 -0.037 0.000 1.027 165 V CB -0.493 31.336 31.823 0.010 0.000 0.646 165 V HN 0.200 nan 8.190 nan 0.000 0.447 166 L N -0.040 121.070 121.223 -0.188 0.000 2.017 166 L HA -0.192 4.149 4.340 0.002 0.000 0.208 166 L C 2.478 178.970 176.870 -0.630 0.000 1.073 166 L CA 1.726 56.283 54.840 -0.471 0.000 0.745 166 L CB -0.838 40.892 42.059 -0.547 0.000 0.894 166 L HN 0.411 nan 8.230 nan 0.000 0.432 167 N N 0.111 118.704 118.700 -0.178 0.000 2.166 167 N HA -0.168 4.573 4.740 0.002 0.000 0.186 167 N C 1.585 177.165 175.510 0.116 0.000 1.019 167 N CA 1.207 54.323 53.050 0.111 0.000 0.856 167 N CB -0.278 38.394 38.487 0.308 0.000 0.993 167 N HN 0.395 nan 8.380 nan 0.000 0.426 168 N N 0.675 119.428 118.700 0.088 0.000 2.188 168 N HA -0.147 4.594 4.740 0.002 0.000 0.184 168 N C 1.668 177.321 175.510 0.238 0.000 1.018 168 N CA 0.506 53.668 53.050 0.187 0.000 0.858 168 N CB -0.535 38.061 38.487 0.182 0.000 0.989 168 N HN 0.379 nan 8.380 nan 0.000 0.426 169 Y N 1.042 121.293 120.300 -0.083 0.000 2.207 169 Y HA -0.230 4.321 4.550 0.002 0.000 0.287 169 Y C 1.745 177.630 175.900 -0.025 0.000 1.156 169 Y CA 1.481 59.518 58.100 -0.106 0.000 1.182 169 Y CB -0.517 37.765 38.460 -0.295 0.000 0.979 169 Y HN -0.131 nan 8.280 nan 0.000 0.521 170 F N 0.905 120.912 119.950 0.095 0.000 2.192 170 F HA -0.203 4.325 4.527 0.002 0.000 0.301 170 F C 2.562 178.346 175.800 -0.027 0.000 1.079 170 F CA 1.774 59.769 58.000 -0.009 0.000 1.303 170 F CB -1.045 37.984 39.000 0.047 0.000 1.024 170 F HN 0.245 nan 8.300 nan 0.000 0.494 171 E N -0.358 119.940 120.200 0.164 0.000 2.072 171 E HA -0.170 4.181 4.350 0.002 0.000 0.190 171 E C 1.938 178.394 176.600 -0.240 0.000 0.982 171 E CA 1.167 57.577 56.400 0.017 0.000 0.803 171 E CB -0.271 29.384 29.700 -0.075 0.000 0.755 171 E HN 0.377 nan 8.360 nan 0.000 0.453 172 F N 0.954 120.736 119.950 -0.280 0.000 2.615 172 F HA 0.017 4.545 4.527 0.001 0.000 0.297 172 F C 2.310 177.725 175.800 -0.640 0.000 1.124 172 F CA 0.645 58.340 58.000 -0.508 0.000 1.451 172 F CB -0.214 38.559 39.000 -0.379 0.000 1.103 172 F HN 0.129 nan 8.300 nan 0.000 0.569 173 M N 0.474 119.818 119.600 -0.428 0.000 2.267 173 M HA -0.190 4.291 4.480 0.002 0.000 0.263 173 M C 1.932 178.132 176.300 -0.167 0.000 1.063 173 M CA 1.664 56.681 55.300 -0.472 0.000 1.090 173 M CB -1.085 31.090 32.600 -0.708 0.000 1.392 173 M HN 0.453 nan 8.290 nan 0.000 0.422 174 W N 1.309 122.551 121.300 -0.096 0.000 2.525 174 W HA -0.009 4.652 4.660 0.001 0.000 0.259 174 W C 1.286 177.810 176.519 0.009 0.000 1.253 174 W CA 0.233 57.554 57.345 -0.039 0.000 1.262 174 W CB -1.192 28.228 29.460 -0.068 0.000 1.122 174 W HN 0.284 nan 8.180 nan 0.000 0.607 175 L N 1.020 121.906 121.223 -0.560 0.000 2.191 175 L HA -0.206 4.135 4.340 0.002 0.000 0.212 175 L C 2.748 179.594 176.870 -0.039 0.000 1.103 175 L CA 0.949 55.560 54.840 -0.380 0.000 0.769 175 L CB -0.614 41.195 42.059 -0.416 0.000 0.908 175 L HN -0.015 nan 8.230 nan 0.000 0.438 176 L N -0.034 121.225 121.223 0.060 0.000 2.027 176 L HA -0.107 4.234 4.340 0.002 0.000 0.206 176 L C -0.097 176.891 176.870 0.197 0.000 1.074 176 L CA 1.203 56.180 54.840 0.229 0.000 0.745 176 L CB -2.005 40.221 42.059 0.279 0.000 0.898 176 L HN 0.226 nan 8.230 nan 0.000 0.433 177 P HA -0.227 nan 4.420 nan 0.000 0.219 177 P C 1.404 178.770 177.300 0.111 0.000 1.150 177 P CA 1.479 64.674 63.100 0.159 0.000 0.814 177 P CB -0.074 31.725 31.700 0.166 0.000 0.787 178 Y N 1.300 121.627 120.300 0.045 0.000 2.089 178 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 178 Y C 2.386 178.200 175.900 -0.144 0.000 1.139 178 Y CA 1.716 59.824 58.100 0.014 0.000 1.123 178 Y CB -1.084 37.447 38.460 0.118 0.000 0.980 178 Y HN -0.263 nan 8.280 nan 0.000 0.493 179 L N -1.749 119.289 121.223 -0.307 0.000 2.109 179 L HA -0.116 4.225 4.340 0.002 0.000 0.207 179 L C 1.199 177.566 176.870 -0.839 0.000 1.086 179 L CA 1.014 55.382 54.840 -0.786 0.000 0.760 179 L CB -0.312 40.884 42.059 -1.439 0.000 0.910 179 L HN 0.190 nan 8.230 nan 0.000 0.437 180 F N -0.878 119.053 119.950 -0.031 0.000 2.746 180 F HA 0.338 4.866 4.527 0.001 0.000 0.320 180 F C 1.523 177.343 175.800 0.033 0.000 1.097 180 F CA -0.963 57.039 58.000 0.003 0.000 1.195 180 F CB -0.692 38.316 39.000 0.013 0.000 1.056 180 F HN -0.167 nan 8.300 nan 0.000 0.562 181 G N 0.987 109.861 108.800 0.123 0.000 2.272 181 G HA2 0.344 4.304 3.960 0.002 0.000 0.247 181 G HA3 0.344 4.304 3.960 0.002 0.000 0.247 181 G C 0.342 175.301 174.900 0.098 0.000 1.272 181 G CA 0.386 45.553 45.100 0.110 0.000 0.921 181 G HN 0.388 nan 8.290 nan 0.000 0.495 182 A N 1.955 124.844 122.820 0.115 0.000 2.663 182 A HA 0.555 4.876 4.320 0.002 0.000 0.273 182 A C 0.756 178.407 177.584 0.111 0.000 0.932 182 A CA 0.219 52.325 52.037 0.115 0.000 1.055 182 A CB 0.217 19.288 19.000 0.118 0.000 1.206 182 A HN 1.353 nan 8.150 nan 0.000 0.485 183 S N -0.399 115.361 115.700 0.100 0.000 2.399 183 S HA 0.344 4.815 4.470 0.002 0.000 0.198 183 S C -2.113 172.531 174.600 0.072 0.000 1.294 183 S CA -0.719 57.541 58.200 0.100 0.000 1.237 183 S CB 0.737 63.999 63.200 0.104 0.000 1.286 183 S HN 0.222 nan 8.310 nan 0.000 0.404 184 P HA 0.258 nan 4.420 nan 0.000 0.236 184 P C 0.080 177.375 177.300 -0.009 0.000 1.177 184 P CA 0.256 63.372 63.100 0.027 0.000 0.773 184 P CB 0.192 31.900 31.700 0.012 0.000 0.878 185 I N 0.194 120.718 120.570 -0.076 0.000 2.689 185 I HA 0.338 4.509 4.170 0.002 0.000 0.299 185 I C 0.037 176.099 176.117 -0.091 0.000 1.059 185 I CA -1.062 60.117 61.300 -0.200 0.000 1.055 185 I CB 2.453 40.030 38.000 -0.704 0.000 1.243 185 I HN -0.013 nan 8.210 nan 0.000 0.425 186 C N 2.766 122.103 119.300 0.062 0.000 2.994 186 C HA 0.910 5.371 4.460 0.002 0.000 0.305 186 C C 0.195 175.337 174.990 0.254 0.000 1.251 186 C CA -0.882 58.246 59.018 0.183 0.000 1.478 186 C CB 0.904 28.742 27.740 0.163 0.000 1.922 186 C HN 0.925 nan 8.230 nan 0.000 0.472 187 A N 1.931 124.859 122.820 0.180 0.000 2.462 187 A HA 0.331 4.652 4.320 0.002 0.000 0.243 187 A C 1.173 178.619 177.584 -0.231 0.000 1.076 187 A CA -0.136 51.745 52.037 -0.261 0.000 0.773 187 A CB 0.179 19.045 19.000 -0.222 0.000 1.010 187 A HN 0.997 nan 8.150 nan 0.000 0.493 188 K N 0.710 120.825 120.400 -0.475 0.000 2.211 188 K HA -0.137 4.184 4.320 0.002 0.000 0.204 188 K C 1.835 178.349 176.600 -0.144 0.000 1.047 188 K CA 1.837 57.855 56.287 -0.450 0.000 0.935 188 K CB -0.277 31.815 32.500 -0.679 0.000 0.728 188 K HN 0.953 nan 8.250 nan 0.000 0.452 189 T N -1.799 112.661 114.554 -0.156 0.000 3.007 189 T HA -0.021 4.330 4.350 0.002 0.000 0.270 189 T C 1.795 176.486 174.700 -0.016 0.000 1.107 189 T CA 0.970 63.026 62.100 -0.073 0.000 1.118 189 T CB 0.001 68.820 68.868 -0.081 0.000 0.889 189 T HN -0.081 nan 8.240 nan 0.000 0.506 190 S N 0.386 116.089 115.700 0.005 0.000 2.603 190 S HA 0.312 4.783 4.470 0.002 0.000 0.220 190 S C 0.324 174.958 174.600 0.057 0.000 0.967 190 S CA -0.259 57.964 58.200 0.038 0.000 0.920 190 S CB -0.034 63.202 63.200 0.060 0.000 0.773 190 S HN 0.425 nan 8.310 nan 0.000 0.529 191 V N 1.079 121.041 119.914 0.080 0.000 2.760 191 V HA 0.354 4.475 4.120 0.002 0.000 0.309 191 V C 0.661 176.801 176.094 0.076 0.000 1.077 191 V CA -0.909 61.441 62.300 0.084 0.000 0.910 191 V CB 2.292 34.189 31.823 0.123 0.000 1.008 191 V HN -0.086 nan 8.190 nan 0.000 0.424 192 K N 3.102 123.527 120.400 0.041 0.000 1.975 192 K HA 0.099 4.420 4.320 0.002 0.000 0.210 192 K C 0.606 177.223 176.600 0.029 0.000 1.041 192 K CA 1.575 57.882 56.287 0.032 0.000 0.942 192 K CB 0.060 32.573 32.500 0.022 0.000 0.729 192 K HN 0.680 nan 8.250 nan 0.000 0.439 193 N N 1.202 119.897 118.700 -0.009 0.000 2.372 193 N HA 0.092 4.833 4.740 0.002 0.000 0.291 193 N C -1.372 174.050 175.510 -0.147 0.000 1.024 193 N CA -0.400 52.622 53.050 -0.047 0.000 0.873 193 N CB 1.673 40.127 38.487 -0.055 0.000 1.206 193 N HN 0.117 nan 8.380 nan 0.000 0.486 194 K N 2.965 123.232 120.400 -0.221 0.000 2.366 194 K HA 0.078 4.399 4.320 0.002 0.000 0.279 194 K C -2.159 174.183 176.600 -0.430 0.000 1.098 194 K CA -0.743 55.223 56.287 -0.535 0.000 1.087 194 K CB 0.044 32.191 32.500 -0.590 0.000 0.901 194 K HN 0.271 nan 8.250 nan 0.000 0.463 195 P HA -0.001 nan 4.420 nan 0.000 0.272 195 P C 0.051 177.029 177.300 -0.536 0.000 1.230 195 P CA -0.336 62.435 63.100 -0.548 0.000 0.788 195 P CB 0.697 31.852 31.700 -0.909 0.000 0.949 196 D N 1.152 121.355 120.400 -0.329 0.000 2.191 196 D HA -0.265 4.376 4.640 0.002 0.000 0.190 196 D C 1.144 177.372 176.300 -0.120 0.000 1.007 196 D CA 1.946 55.851 54.000 -0.159 0.000 0.865 196 D CB -0.506 40.278 40.800 -0.026 0.000 0.929 196 D HN 0.606 nan 8.370 nan 0.000 0.447 197 Y N -1.016 119.259 120.300 -0.042 0.000 2.502 197 Y HA 0.405 4.956 4.550 0.002 0.000 0.295 197 Y C 0.069 175.943 175.900 -0.043 0.000 1.193 197 Y CA -0.511 57.578 58.100 -0.019 0.000 1.295 197 Y CB -0.484 37.978 38.460 0.004 0.000 1.059 197 Y HN -0.096 nan 8.280 nan 0.000 0.514 198 L N 0.391 121.468 121.223 -0.244 0.000 2.333 198 L HA 0.637 4.978 4.340 0.002 0.000 0.269 198 L C -0.259 176.506 176.870 -0.176 0.000 1.010 198 L CA -0.959 53.763 54.840 -0.197 0.000 0.818 198 L CB 2.198 44.010 42.059 -0.411 0.000 1.306 198 L HN -0.021 nan 8.230 nan 0.000 0.430 199 S N 0.113 115.773 115.700 -0.067 0.000 2.634 199 S HA 0.523 4.994 4.470 0.002 0.000 0.296 199 S C -0.649 174.032 174.600 0.134 0.000 1.104 199 S CA -0.629 57.568 58.200 -0.006 0.000 0.920 199 S CB 2.364 65.560 63.200 -0.007 0.000 1.111 199 S HN 0.221 nan 8.310 nan 0.000 0.493 200 V N 2.600 122.609 119.914 0.158 0.000 2.572 200 V HA 0.118 4.239 4.120 0.002 0.000 0.291 200 V C 0.837 177.001 176.094 0.117 0.000 1.039 200 V CA 0.076 62.502 62.300 0.210 0.000 1.055 200 V CB 0.951 32.856 31.823 0.138 0.000 0.969 200 V HN 0.797 nan 8.190 nan 0.000 0.482 201 L N 3.975 125.266 121.223 0.113 0.000 2.265 201 L HA 0.355 4.696 4.340 0.002 0.000 0.195 201 L C 0.653 177.567 176.870 0.072 0.000 1.083 201 L CA 1.516 56.399 54.840 0.072 0.000 0.798 201 L CB 0.106 42.206 42.059 0.068 0.000 0.989 201 L HN 0.961 nan 8.230 nan 0.000 0.472 202 D N -3.476 116.979 120.400 0.091 0.000 3.057 202 D HA 0.113 4.754 4.640 0.002 0.000 0.328 202 D C 0.504 176.828 176.300 0.040 0.000 1.317 202 D CA -0.028 54.022 54.000 0.083 0.000 0.973 202 D CB -0.245 40.632 40.800 0.127 0.000 1.424 202 D HN -0.111 nan 8.370 nan 0.000 0.569 203 D N -1.010 119.411 120.400 0.035 0.000 2.123 203 D HA -0.122 4.519 4.640 0.002 0.000 0.196 203 D C 1.205 177.440 176.300 -0.108 0.000 0.992 203 D CA 1.506 55.493 54.000 -0.022 0.000 0.833 203 D CB 0.252 41.050 40.800 -0.002 0.000 0.954 203 D HN 0.181 nan 8.370 nan 0.000 0.455 204 K N -1.171 119.168 120.400 -0.103 0.000 2.353 204 K HA 0.149 4.470 4.320 0.002 0.000 0.195 204 K C -0.366 175.778 176.600 -0.761 0.000 1.031 204 K CA 0.008 56.059 56.287 -0.394 0.000 1.079 204 K CB 0.782 33.038 32.500 -0.407 0.000 0.857 204 K HN 0.188 nan 8.250 nan 0.000 0.535 205 F N -0.476 119.358 119.950 -0.194 0.000 2.588 205 F HA 0.362 4.890 4.527 0.002 0.000 0.314 205 F C -0.246 175.403 175.800 -0.253 0.000 1.069 205 F CA -1.314 56.549 58.000 -0.227 0.000 0.931 205 F CB 1.172 40.095 39.000 -0.128 0.000 1.260 205 F HN -0.224 nan 8.300 nan 0.000 0.465 206 Y N 0.789 121.154 120.300 0.109 0.000 2.457 206 Y HA 0.704 5.255 4.550 0.002 0.000 0.333 206 Y C -0.390 175.508 175.900 -0.003 0.000 1.119 206 Y CA -1.376 56.740 58.100 0.028 0.000 1.143 206 Y CB 1.821 40.278 38.460 -0.007 0.000 1.230 206 Y HN 0.363 nan 8.280 nan 0.000 0.469 207 V N 1.233 121.243 119.914 0.160 0.000 2.709 207 V HA 0.820 4.941 4.120 0.002 0.000 0.308 207 V C -0.348 175.770 176.094 0.041 0.000 1.062 207 V CA -0.622 61.704 62.300 0.043 0.000 0.901 207 V CB 1.809 33.624 31.823 -0.013 0.000 1.003 207 V HN 0.880 nan 8.190 nan 0.000 0.425 208 G N 4.197 113.024 108.800 0.045 0.000 2.393 208 G HA2 0.352 4.313 3.960 0.002 0.000 0.311 208 G HA3 0.352 4.313 3.960 0.002 0.000 0.311 208 G C 0.621 175.518 174.900 -0.006 0.000 1.067 208 G CA 0.335 45.480 45.100 0.074 0.000 1.000 208 G HN 1.108 nan 8.290 nan 0.000 0.422 209 E N 1.886 122.032 120.200 -0.091 0.000 2.219 209 E HA -0.245 4.106 4.350 0.002 0.000 0.198 209 E C 0.273 176.627 176.600 -0.411 0.000 0.998 209 E CA 1.312 57.538 56.400 -0.290 0.000 0.818 209 E CB -0.167 29.277 29.700 -0.427 0.000 0.741 209 E HN 0.603 nan 8.360 nan 0.000 0.477 210 Y N 0.108 120.428 120.300 0.033 0.000 2.588 210 Y HA 0.480 5.031 4.550 0.001 0.000 0.247 210 Y C 0.663 176.576 175.900 0.021 0.000 1.157 210 Y CA -0.415 57.699 58.100 0.024 0.000 1.215 210 Y CB 0.553 39.027 38.460 0.024 0.000 1.245 210 Y HN 0.131 nan 8.280 nan 0.000 0.534 211 A N 0.479 123.378 122.820 0.131 0.000 2.407 211 A HA 0.386 4.707 4.320 0.002 0.000 0.248 211 A C 1.353 178.975 177.584 0.064 0.000 1.082 211 A CA 0.697 52.785 52.037 0.086 0.000 0.785 211 A CB 0.258 19.309 19.000 0.085 0.000 1.020 211 A HN 0.414 nan 8.150 nan 0.000 0.489 212 T N -1.914 112.674 114.554 0.055 0.000 3.038 212 T HA 0.285 4.636 4.350 0.002 0.000 0.244 212 T C 0.668 175.401 174.700 0.055 0.000 1.016 212 T CA 0.770 62.894 62.100 0.039 0.000 1.098 212 T CB 0.068 68.959 68.868 0.038 0.000 0.954 212 T HN 0.991 nan 8.240 nan 0.000 0.469 213 S N 0.373 116.110 115.700 0.062 0.000 2.461 213 S HA 0.461 4.932 4.470 0.002 0.000 0.216 213 S C 0.557 175.194 174.600 0.061 0.000 1.201 213 S CA -0.712 57.532 58.200 0.073 0.000 1.171 213 S CB -0.023 63.231 63.200 0.089 0.000 1.169 213 S HN 0.389 nan 8.310 nan 0.000 0.456 214 L N 3.185 124.452 121.223 0.073 0.000 2.265 214 L HA -0.031 4.310 4.340 0.002 0.000 0.215 214 L C 2.723 179.637 176.870 0.072 0.000 1.117 214 L CA 1.044 55.936 54.840 0.085 0.000 0.782 214 L CB -0.328 41.801 42.059 0.118 0.000 0.914 214 L HN 0.628 nan 8.230 nan 0.000 0.441 215 R N 0.424 120.967 120.500 0.072 0.000 2.105 215 R HA -0.168 4.173 4.340 0.002 0.000 0.239 215 R C 1.652 177.978 176.300 0.042 0.000 1.135 215 R CA 1.313 57.451 56.100 0.062 0.000 0.967 215 R CB 0.052 30.400 30.300 0.080 0.000 0.861 215 R HN 0.230 nan 8.270 nan 0.000 0.442 216 M N 1.150 120.779 119.600 0.049 0.000 2.493 216 M HA 0.107 4.588 4.480 0.002 0.000 0.244 216 M C 0.344 176.647 176.300 0.006 0.000 1.182 216 M CA 0.036 55.357 55.300 0.036 0.000 0.981 216 M CB 0.227 32.867 32.600 0.068 0.000 1.551 216 M HN 0.116 nan 8.290 nan 0.000 0.476 217 S N -1.135 114.564 115.700 -0.002 0.000 2.718 217 S HA 0.411 4.882 4.470 0.002 0.000 0.292 217 S C 0.614 175.214 174.600 0.001 0.000 1.125 217 S CA -0.639 57.545 58.200 -0.027 0.000 1.013 217 S CB 1.782 64.961 63.200 -0.035 0.000 1.192 217 S HN 0.241 nan 8.310 nan 0.000 0.535 218 D N -0.276 120.149 120.400 0.041 0.000 2.338 218 D HA 0.205 4.846 4.640 0.002 0.000 0.208 218 D C 0.575 176.926 176.300 0.084 0.000 0.997 218 D CA 0.303 54.330 54.000 0.045 0.000 0.880 218 D CB -0.264 40.571 40.800 0.058 0.000 0.980 218 D HN 0.563 nan 8.370 nan 0.000 0.509 219 L N 0.594 121.929 121.223 0.187 0.000 3.717 219 L HA -0.255 4.086 4.340 0.002 0.000 0.414 219 L C 0.916 177.818 176.870 0.055 0.000 1.228 219 L CA 0.203 55.127 54.840 0.140 0.000 0.918 219 L CB -2.142 39.971 42.059 0.090 0.000 1.865 219 L HN 0.299 nan 8.230 nan 0.000 0.922 224 P HA -0.012 nan 4.420 nan 0.000 0.216 224 P C 1.710 179.004 177.300 -0.010 0.000 1.153 224 P CA 2.258 65.424 63.100 0.110 0.000 0.858 224 P CB -0.258 31.569 31.700 0.211 0.000 0.789 225 A N -0.207 122.439 122.820 -0.291 0.000 1.877 225 A HA -0.242 4.079 4.320 0.002 0.000 0.216 225 A C 2.225 179.722 177.584 -0.145 0.000 1.186 225 A CA 1.610 53.261 52.037 -0.644 0.000 0.620 225 A CB -1.146 17.180 19.000 -1.123 0.000 0.822 225 A HN 0.227 nan 8.150 nan 0.000 0.443 226 Q N -1.240 118.586 119.800 0.044 0.000 2.212 226 Q HA -0.079 4.262 4.340 0.002 0.000 0.199 226 Q C 2.015 178.104 176.000 0.148 0.000 0.950 226 Q CA 1.111 57.006 55.803 0.153 0.000 0.863 226 Q CB -0.122 28.776 28.738 0.267 0.000 0.944 226 Q HN 0.483 nan 8.270 nan 0.000 0.465 227 K N 1.532 122.000 120.400 0.114 0.000 2.074 227 K HA -0.161 4.160 4.320 0.002 0.000 0.209 227 K C 1.224 177.887 176.600 0.104 0.000 1.048 227 K CA 1.491 57.841 56.287 0.105 0.000 0.926 227 K CB -0.028 32.523 32.500 0.085 0.000 0.713 227 K HN 0.128 nan 8.250 nan 0.000 0.444 228 D N -0.280 120.175 120.400 0.091 0.000 2.355 228 D HA -0.050 4.591 4.640 0.002 0.000 0.218 228 D C -0.085 176.269 176.300 0.091 0.000 1.004 228 D CA 0.030 54.082 54.000 0.086 0.000 0.880 228 D CB -0.026 40.822 40.800 0.080 0.000 0.911 228 D HN 0.059 nan 8.370 nan 0.000 0.528 229 L N 1.315 122.601 121.223 0.105 0.000 2.462 229 L HA 0.198 4.539 4.340 0.002 0.000 0.272 229 L C 0.005 176.947 176.870 0.120 0.000 1.166 229 L CA -0.312 54.586 54.840 0.096 0.000 0.880 229 L CB 0.558 42.685 42.059 0.114 0.000 1.142 229 L HN -0.134 nan 8.230 nan 0.000 0.473 230 A N 7.170 130.041 122.820 0.085 0.000 2.654 230 A HA 0.491 4.812 4.320 0.002 0.000 0.345 230 A C -0.475 177.155 177.584 0.077 0.000 1.368 230 A CA -0.595 51.518 52.037 0.126 0.000 0.895 230 A CB -0.394 18.683 19.000 0.129 0.000 1.143 230 A HN 0.506 nan 8.150 nan 0.000 0.490 231 I N 1.781 122.379 120.570 0.046 0.000 2.352 231 I HA 0.144 4.315 4.170 0.002 0.000 0.290 231 I C 1.104 177.167 176.117 -0.090 0.000 1.036 231 I CA 0.197 61.403 61.300 -0.156 0.000 1.336 231 I CB 1.065 38.792 38.000 -0.455 0.000 1.407 231 I HN 0.529 nan 8.210 nan 0.000 0.497 232 S N 5.850 121.451 115.700 -0.164 0.000 2.549 232 S HA 0.159 4.630 4.470 0.002 0.000 0.279 232 S C 0.079 174.377 174.600 -0.502 0.000 1.321 232 S CA 0.132 58.145 58.200 -0.311 0.000 1.054 232 S CB 0.122 63.228 63.200 -0.156 0.000 0.899 232 S HN 0.394 nan 8.310 nan 0.000 0.497 233 Y N 2.486 122.264 120.300 -0.871 0.000 2.681 233 Y HA 0.221 4.772 4.550 0.002 0.000 0.267 233 Y C 1.394 177.224 175.900 -0.116 0.000 1.166 233 Y CA -0.520 57.509 58.100 -0.119 0.000 1.209 233 Y CB 0.274 38.848 38.460 0.190 0.000 1.161 233 Y HN 0.678 nan 8.280 nan 0.000 0.534 234 D N 1.136 121.369 120.400 -0.279 0.000 2.144 234 D HA -0.092 4.549 4.640 0.002 0.000 0.200 234 D C -0.002 176.259 176.300 -0.065 0.000 0.978 234 D CA 1.439 55.442 54.000 0.005 0.000 0.833 234 D CB 0.247 41.084 40.800 0.061 0.000 0.961 234 D HN 0.555 nan 8.370 nan 0.000 0.470 235 N N -3.030 115.470 118.700 -0.333 0.000 3.185 235 N HA -0.003 4.738 4.740 0.002 0.000 0.238 235 N C -0.026 174.854 175.510 -1.051 0.000 1.451 235 N CA -0.420 52.231 53.050 -0.665 0.000 0.888 235 N CB 1.127 39.429 38.487 -0.308 0.000 1.413 235 N HN -0.210 nan 8.380 nan 0.000 0.511 236 V N 0.195 119.435 119.914 -1.123 0.000 2.407 236 V HA -0.180 3.941 4.120 0.002 0.000 0.248 236 V C 1.723 177.694 176.094 -0.204 0.000 1.055 236 V CA 2.019 63.898 62.300 -0.701 0.000 1.049 236 V CB -0.675 30.948 31.823 -0.334 0.000 0.662 236 V HN 0.705 nan 8.190 nan 0.000 0.455 237 K N 0.606 120.900 120.400 -0.176 0.000 2.057 237 K HA 0.051 4.372 4.320 0.002 0.000 0.206 237 K C 2.175 178.777 176.600 0.003 0.000 1.050 237 K CA 1.585 57.870 56.287 -0.005 0.000 0.935 237 K CB -0.858 31.632 32.500 -0.017 0.000 0.715 237 K HN 0.548 nan 8.250 nan 0.000 0.439 238 A N -0.373 122.404 122.820 -0.071 0.000 1.930 238 A HA -0.176 4.145 4.320 0.002 0.000 0.217 238 A C 2.150 179.696 177.584 -0.062 0.000 1.175 238 A CA 1.334 53.336 52.037 -0.060 0.000 0.627 238 A CB -0.812 18.144 19.000 -0.074 0.000 0.815 238 A HN 0.405 nan 8.150 nan 0.000 0.443 239 Y N 0.648 120.825 120.300 -0.205 0.000 2.097 239 Y HA -0.216 4.335 4.550 0.002 0.000 0.282 239 Y C 2.374 178.195 175.900 -0.131 0.000 1.152 239 Y CA 2.197 60.183 58.100 -0.190 0.000 1.136 239 Y CB -0.420 38.006 38.460 -0.057 0.000 0.975 239 Y HN 0.063 nan 8.280 nan 0.000 0.498 240 V N 0.931 120.876 119.914 0.052 0.000 2.295 240 V HA -0.326 3.795 4.120 0.002 0.000 0.246 240 V C 2.427 178.458 176.094 -0.106 0.000 1.049 240 V CA 2.370 64.660 62.300 -0.017 0.000 1.024 240 V CB -0.743 31.158 31.823 0.130 0.000 0.648 240 V HN 0.379 nan 8.190 nan 0.000 0.447 241 K N -0.156 120.202 120.400 -0.070 0.000 2.063 241 K HA -0.240 4.081 4.320 0.002 0.000 0.208 241 K C 1.848 178.373 176.600 -0.125 0.000 1.048 241 K CA 2.017 58.251 56.287 -0.088 0.000 0.928 241 K CB -0.227 32.243 32.500 -0.050 0.000 0.713 241 K HN 0.447 nan 8.250 nan 0.000 0.442 242 D N 0.708 121.009 120.400 -0.166 0.000 2.117 242 D HA -0.136 4.505 4.640 0.002 0.000 0.198 242 D C 1.993 178.140 176.300 -0.255 0.000 0.982 242 D CA 0.901 54.784 54.000 -0.195 0.000 0.828 242 D CB -0.068 40.602 40.800 -0.216 0.000 0.967 242 D HN 0.233 nan 8.370 nan 0.000 0.464 243 L N 0.439 121.445 121.223 -0.360 0.000 2.027 243 L HA -0.111 4.230 4.340 0.002 0.000 0.206 243 L C 2.518 179.281 176.870 -0.179 0.000 1.074 243 L CA 0.707 55.334 54.840 -0.355 0.000 0.745 243 L CB -0.230 41.554 42.059 -0.459 0.000 0.898 243 L HN 0.009 nan 8.230 nan 0.000 0.433 244 I N -0.644 119.841 120.570 -0.142 0.000 2.226 244 I HA -0.318 3.853 4.170 0.002 0.000 0.245 244 I C 2.631 178.709 176.117 -0.064 0.000 1.100 244 I CA 1.052 62.306 61.300 -0.077 0.000 1.374 244 I CB -0.211 37.733 38.000 -0.092 0.000 1.057 244 I HN 0.315 nan 8.210 nan 0.000 0.413 245 Q N 1.253 121.002 119.800 -0.084 0.000 2.124 245 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 245 Q C 2.147 178.118 176.000 -0.050 0.000 0.977 245 Q CA 2.174 57.939 55.803 -0.063 0.000 0.850 245 Q CB -0.321 28.379 28.738 -0.063 0.000 0.901 245 Q HN 0.509 nan 8.270 nan 0.000 0.429 246 A N -0.615 122.165 122.820 -0.067 0.000 2.015 246 A HA -0.138 4.183 4.320 0.002 0.000 0.219 246 A C 2.166 179.751 177.584 0.002 0.000 1.163 246 A CA 1.896 53.909 52.037 -0.039 0.000 0.646 246 A CB -0.982 17.970 19.000 -0.080 0.000 0.806 246 A HN 0.609 nan 8.150 nan 0.000 0.448 247 T N -3.505 111.051 114.554 0.004 0.000 3.055 247 T HA -0.046 4.305 4.350 0.002 0.000 0.265 247 T C 1.273 175.943 174.700 -0.050 0.000 1.111 247 T CA 1.533 63.654 62.100 0.034 0.000 1.118 247 T CB -0.131 68.818 68.868 0.135 0.000 0.909 247 T HN 0.363 nan 8.240 nan 0.000 0.501 248 D N 0.895 121.264 120.400 -0.052 0.000 2.355 248 D HA 0.069 4.710 4.640 0.002 0.000 0.206 248 D C -0.314 175.964 176.300 -0.037 0.000 1.010 248 D CA -0.041 53.912 54.000 -0.079 0.000 0.875 248 D CB 0.004 40.764 40.800 -0.067 0.000 0.966 248 D HN 0.219 nan 8.370 nan 0.000 0.512 249 D N 0.826 121.224 120.400 -0.004 0.000 2.338 249 D HA 0.086 4.727 4.640 0.002 0.000 0.255 249 D C -0.273 176.065 176.300 0.063 0.000 1.237 249 D CA 0.262 54.277 54.000 0.024 0.000 0.883 249 D CB 1.126 41.946 40.800 0.033 0.000 1.087 249 D HN -0.030 nan 8.370 nan 0.000 0.485 250 T N 2.599 117.185 114.554 0.053 0.000 2.902 250 T HA 0.029 4.380 4.350 0.002 0.000 0.301 250 T C 0.056 174.831 174.700 0.126 0.000 1.012 250 T CA 0.084 62.232 62.100 0.079 0.000 1.151 250 T CB 0.106 68.993 68.868 0.032 0.000 0.946 250 T HN 0.145 nan 8.240 nan 0.000 0.542 251 F N 3.037 122.961 119.950 -0.042 0.000 2.402 251 F HA 0.557 5.085 4.527 0.002 0.000 0.355 251 F C 0.958 176.662 175.800 -0.160 0.000 1.123 251 F CA -1.548 56.355 58.000 -0.162 0.000 1.021 251 F CB 0.449 39.231 39.000 -0.364 0.000 1.160 251 F HN 0.675 nan 8.300 nan 0.000 0.451 252 A N 3.935 126.414 122.820 -0.567 0.000 1.903 252 A HA -0.244 4.077 4.320 0.002 0.000 0.219 252 A C 1.945 179.307 177.584 -0.371 0.000 1.191 252 A CA 2.406 54.203 52.037 -0.400 0.000 0.638 252 A CB -0.648 18.134 19.000 -0.365 0.000 0.823 252 A HN 0.777 nan 8.150 nan 0.000 0.451 253 D N -1.389 118.615 120.400 -0.660 0.000 2.178 253 D HA -0.142 4.499 4.640 0.002 0.000 0.201 253 D C 1.639 177.973 176.300 0.057 0.000 0.980 253 D CA 1.375 55.201 54.000 -0.290 0.000 0.842 253 D CB -0.388 40.246 40.800 -0.276 0.000 0.948 253 D HN 0.628 nan 8.370 nan 0.000 0.472 254 Y N 0.919 121.275 120.300 0.093 0.000 2.286 254 Y HA 0.046 4.597 4.550 0.002 0.000 0.293 254 Y C 2.297 178.223 175.900 0.044 0.000 1.124 254 Y CA 0.030 58.193 58.100 0.104 0.000 1.178 254 Y CB -0.710 37.850 38.460 0.167 0.000 1.010 254 Y HN -0.070 nan 8.280 nan 0.000 0.536 255 K N 1.021 121.519 120.400 0.164 0.000 2.103 255 K HA -0.235 4.086 4.320 0.002 0.000 0.207 255 K C 2.332 178.968 176.600 0.061 0.000 1.048 255 K CA 1.512 57.850 56.287 0.085 0.000 0.930 255 K CB -0.086 32.430 32.500 0.028 0.000 0.716 255 K HN 0.172 nan 8.250 nan 0.000 0.444 256 R N 0.602 121.127 120.500 0.042 0.000 2.148 256 R HA -0.030 4.311 4.340 0.002 0.000 0.227 256 R C 2.136 178.468 176.300 0.053 0.000 1.103 256 R CA 1.089 57.207 56.100 0.031 0.000 0.983 256 R CB -0.132 30.170 30.300 0.004 0.000 0.874 256 R HN 0.262 nan 8.270 nan 0.000 0.451 257 I N 0.266 120.885 120.570 0.081 0.000 2.286 257 I HA -0.074 4.097 4.170 0.002 0.000 0.248 257 I C 1.180 177.333 176.117 0.061 0.000 1.115 257 I CA 1.056 62.398 61.300 0.070 0.000 1.392 257 I CB -0.550 37.494 38.000 0.073 0.000 1.065 257 I HN 0.459 nan 8.210 nan 0.000 0.418 258 G N 0.153 108.995 108.800 0.070 0.000 2.730 258 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 258 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 258 G C -0.007 174.932 174.900 0.066 0.000 1.343 258 G CA -0.497 44.651 45.100 0.079 0.000 0.826 258 G HN 0.167 nan 8.290 nan 0.000 0.582 259 L N -0.407 120.872 121.223 0.094 0.000 2.477 259 L HA 0.290 4.631 4.340 0.002 0.000 0.220 259 L C 0.606 177.370 176.870 -0.176 0.000 1.106 259 L CA 0.581 55.418 54.840 -0.005 0.000 0.851 259 L CB 0.013 42.104 42.059 0.054 0.000 0.994 259 L HN 0.481 nan 8.230 nan 0.000 0.462 260 Y N 0.183 120.502 120.300 0.031 0.000 2.477 260 Y HA 0.258 4.809 4.550 0.002 0.000 0.347 260 Y C 0.238 176.152 175.900 0.023 0.000 0.981 260 Y CA -1.678 56.438 58.100 0.027 0.000 1.033 260 Y CB 1.189 39.664 38.460 0.026 0.000 1.245 260 Y HN 0.001 nan 8.280 nan 0.000 0.455 261 N N -0.671 118.121 118.700 0.152 0.000 2.364 261 N HA 0.096 4.837 4.740 0.002 0.000 0.264 261 N C 0.580 176.152 175.510 0.103 0.000 1.263 261 N CA -0.201 52.908 53.050 0.099 0.000 0.959 261 N CB 0.449 38.973 38.487 0.062 0.000 1.204 261 N HN 0.497 nan 8.380 nan 0.000 0.550 262 S N -0.951 114.789 115.700 0.068 0.000 2.442 262 S HA -0.133 4.338 4.470 0.002 0.000 0.236 262 S C 1.208 175.838 174.600 0.050 0.000 1.007 262 S CA 0.981 59.212 58.200 0.053 0.000 0.965 262 S CB -0.380 62.842 63.200 0.038 0.000 0.773 262 S HN 0.612 nan 8.310 nan 0.000 0.504 263 Q N -0.163 119.671 119.800 0.057 0.000 2.403 263 Q HA 0.249 4.590 4.340 0.002 0.000 0.203 263 Q C 1.226 177.267 176.000 0.067 0.000 0.932 263 Q CA 0.301 56.134 55.803 0.051 0.000 0.945 263 Q CB 0.263 29.028 28.738 0.044 0.000 1.045 263 Q HN 0.570 nan 8.270 nan 0.000 0.511 264 G N 1.201 110.061 108.800 0.100 0.000 2.136 264 G HA2 -0.290 3.671 3.960 0.002 0.000 0.242 264 G HA3 -0.290 3.671 3.960 0.002 0.000 0.242 264 G C -0.222 174.832 174.900 0.258 0.000 0.989 264 G CA -0.163 45.017 45.100 0.134 0.000 0.682 264 G HN 0.335 nan 8.290 nan 0.000 0.522 265 Q N -0.533 119.395 119.800 0.214 0.000 2.243 265 Q HA 0.505 4.846 4.340 0.002 0.000 0.252 265 Q C 0.578 176.634 176.000 0.094 0.000 0.909 265 Q CA -0.722 55.177 55.803 0.161 0.000 0.922 265 Q CB 1.337 30.118 28.738 0.072 0.000 1.215 265 Q HN 0.369 nan 8.270 nan 0.000 0.427 266 R N 2.555 123.003 120.500 -0.087 0.000 2.401 266 R HA 0.101 4.442 4.340 0.002 0.000 0.299 266 R C 0.658 176.805 176.300 -0.255 0.000 1.064 266 R CA 0.266 56.049 56.100 -0.529 0.000 1.000 266 R CB 0.258 30.223 30.300 -0.559 0.000 0.973 266 R HN 0.789 nan 8.270 nan 0.000 0.438 267 I N -0.582 119.841 120.570 -0.246 0.000 4.227 267 I HA 0.258 4.428 4.170 0.002 0.000 0.334 267 I C -0.315 175.740 176.117 -0.103 0.000 1.341 267 I CA -0.313 60.916 61.300 -0.117 0.000 1.123 267 I CB 0.519 38.482 38.000 -0.062 0.000 1.097 267 I HN 0.444 nan 8.210 nan 0.000 0.399 268 Q N 0.689 120.412 119.800 -0.129 0.000 2.416 268 Q HA 0.488 4.829 4.340 0.002 0.000 0.281 268 Q C -0.007 175.967 176.000 -0.044 0.000 1.067 268 Q CA -0.663 55.099 55.803 -0.069 0.000 0.809 268 Q CB 3.305 32.012 28.738 -0.052 0.000 1.418 268 Q HN 0.168 nan 8.270 nan 0.000 0.411 269 L N 0.703 121.950 121.223 0.040 0.000 2.179 269 L HA -0.022 4.319 4.340 0.002 0.000 0.208 269 L C 0.632 177.593 176.870 0.151 0.000 1.096 269 L CA 0.981 55.883 54.840 0.104 0.000 0.779 269 L CB -0.187 41.965 42.059 0.156 0.000 0.922 269 L HN 0.703 nan 8.230 nan 0.000 0.443 270 N N -2.099 116.664 118.700 0.105 0.000 3.364 270 N HA 0.050 4.791 4.740 0.002 0.000 0.294 270 N C -1.119 174.429 175.510 0.063 0.000 1.562 270 N CA -0.377 52.704 53.050 0.051 0.000 0.862 270 N CB 0.312 38.757 38.487 -0.071 0.000 1.691 270 N HN -0.101 nan 8.380 nan 0.000 0.572 271 D N -2.035 118.407 120.400 0.070 0.000 2.593 271 D HA 0.317 4.958 4.640 0.002 0.000 0.241 271 D C 0.455 176.881 176.300 0.210 0.000 1.257 271 D CA -0.346 53.747 54.000 0.154 0.000 0.828 271 D CB -0.337 40.540 40.800 0.129 0.000 1.049 271 D HN 0.685 nan 8.370 nan 0.000 0.490 272 G N 0.189 109.083 108.800 0.157 0.000 2.562 272 G HA2 0.355 4.316 3.960 0.002 0.000 0.275 272 G HA3 0.355 4.316 3.960 0.002 0.000 0.275 272 G C 1.178 176.243 174.900 0.276 0.000 1.196 272 G CA -0.786 44.408 45.100 0.157 0.000 0.908 272 G HN 0.135 nan 8.290 nan 0.000 0.524 273 I N -0.735 119.956 120.570 0.203 0.000 2.194 273 I HA -0.138 4.033 4.170 0.002 0.000 0.246 273 I C 0.608 176.862 176.117 0.227 0.000 1.093 273 I CA 1.289 62.680 61.300 0.153 0.000 1.355 273 I CB -0.344 37.677 38.000 0.036 0.000 1.046 273 I HN 0.100 nan 8.210 nan 0.000 0.413 274 L N -0.530 120.797 121.223 0.173 0.000 2.362 274 L HA 0.278 4.619 4.340 0.002 0.000 0.271 274 L C 0.764 177.741 176.870 0.178 0.000 1.002 274 L CA -0.561 54.388 54.840 0.181 0.000 0.818 274 L CB 1.759 43.904 42.059 0.144 0.000 1.298 274 L HN -0.058 nan 8.230 nan 0.000 0.420 275 Q N 2.287 122.213 119.800 0.210 0.000 2.083 275 Q HA 0.088 4.429 4.340 0.002 0.000 0.198 275 Q C 0.100 176.258 176.000 0.264 0.000 0.969 275 Q CA 1.222 57.168 55.803 0.238 0.000 0.838 275 Q CB 0.303 29.215 28.738 0.290 0.000 0.900 275 Q HN 0.652 nan 8.270 nan 0.000 0.436 276 I N -3.445 117.225 120.570 0.167 0.000 2.994 276 I HA 0.227 4.398 4.170 0.002 0.000 0.306 276 I C 0.755 176.924 176.117 0.088 0.000 1.195 276 I CA -0.967 60.387 61.300 0.090 0.000 1.001 276 I CB 1.646 39.511 38.000 -0.224 0.000 1.244 276 I HN -0.089 nan 8.210 nan 0.000 0.437 277 E N 2.154 122.412 120.200 0.097 0.000 2.209 277 E HA -0.225 4.126 4.350 0.002 0.000 0.196 277 E C 0.609 177.255 176.600 0.078 0.000 0.993 277 E CA 1.633 58.067 56.400 0.057 0.000 0.819 277 E CB -0.599 29.113 29.700 0.021 0.000 0.745 277 E HN 0.758 nan 8.360 nan 0.000 0.477 278 N N 1.268 119.987 118.700 0.032 0.000 2.571 278 N HA -0.084 4.657 4.740 0.002 0.000 0.189 278 N C 1.384 176.922 175.510 0.047 0.000 1.154 278 N CA 0.691 53.761 53.050 0.033 0.000 0.907 278 N CB -0.035 38.437 38.487 -0.024 0.000 0.977 278 N HN 0.495 nan 8.380 nan 0.000 0.449 279 E N -0.496 119.752 120.200 0.080 0.000 2.435 279 E HA -0.126 4.225 4.350 0.002 0.000 0.195 279 E C -0.300 176.149 176.600 -0.251 0.000 1.029 279 E CA -0.175 56.238 56.400 0.021 0.000 0.865 279 E CB 0.067 29.901 29.700 0.222 0.000 0.833 279 E HN 0.265 nan 8.360 nan 0.000 0.510 280 Y N 1.368 121.557 120.300 -0.186 0.000 2.605 280 Y HA -0.009 4.542 4.550 0.002 0.000 0.336 280 Y C -1.094 174.707 175.900 -0.165 0.000 1.111 280 Y CA -0.512 57.507 58.100 -0.135 0.000 1.422 280 Y CB -0.333 38.110 38.460 -0.028 0.000 1.193 280 Y HN -0.091 nan 8.280 nan 0.000 0.526 281 Y N 4.489 124.640 120.300 -0.247 0.000 2.402 281 Y HA 0.371 4.922 4.550 0.002 0.000 0.333 281 Y C 0.451 176.011 175.900 -0.568 0.000 1.076 281 Y CA 0.125 58.047 58.100 -0.296 0.000 1.299 281 Y CB 0.616 38.972 38.460 -0.173 0.000 1.197 281 Y HN 0.630 nan 8.280 nan 0.000 0.517 282 S N 0.163 115.743 115.700 -0.200 0.000 2.547 282 S HA 0.689 5.160 4.470 0.002 0.000 0.270 282 S C 0.115 174.751 174.600 0.059 0.000 1.150 282 S CA -0.607 57.508 58.200 -0.142 0.000 0.850 282 S CB 1.479 64.573 63.200 -0.177 0.000 1.118 282 S HN 0.682 nan 8.310 nan 0.000 0.461 283 A N 0.986 123.912 122.820 0.177 0.000 2.123 283 A HA 0.603 4.924 4.320 0.002 0.000 0.214 283 A C 0.620 178.344 177.584 0.234 0.000 1.152 283 A CA 0.588 52.777 52.037 0.253 0.000 0.728 283 A CB -0.474 18.746 19.000 0.366 0.000 0.814 283 A HN 1.033 nan 8.150 nan 0.000 0.464 284 I N -1.678 118.980 120.570 0.145 0.000 2.828 284 I HA 0.463 4.634 4.170 0.002 0.000 0.295 284 I C -1.751 174.368 176.117 0.004 0.000 1.459 284 I CA -0.926 60.321 61.300 -0.088 0.000 1.015 284 I CB 1.765 39.457 38.000 -0.514 0.000 1.345 284 I HN 0.091 nan 8.210 nan 0.000 0.449 285 R N 6.323 126.776 120.500 -0.079 0.000 2.628 285 R HA 0.532 4.873 4.340 0.002 0.000 0.288 285 R C -2.773 173.399 176.300 -0.213 0.000 0.980 285 R CA -1.656 54.423 56.100 -0.034 0.000 0.891 285 R CB 2.197 32.515 30.300 0.030 0.000 1.188 285 R HN 0.312 nan 8.270 nan 0.000 0.450 286 P HA 0.152 nan 4.420 nan 0.000 0.275 286 P C -1.123 175.956 177.300 -0.369 0.000 1.227 286 P CA -0.265 62.588 63.100 -0.412 0.000 0.781 286 P CB 0.993 32.397 31.700 -0.493 0.000 0.906 287 K N 2.024 122.074 120.400 -0.583 0.000 2.426 287 K HA 0.505 4.826 4.320 0.002 0.000 0.251 287 K C -0.557 175.716 176.600 -0.546 0.000 0.941 287 K CA -0.822 55.081 56.287 -0.640 0.000 0.808 287 K CB 2.483 34.227 32.500 -1.261 0.000 1.265 287 K HN 0.383 nan 8.250 nan 0.000 0.432 288 Q N 1.592 121.230 119.800 -0.271 0.000 2.394 288 Q HA 0.425 4.766 4.340 0.002 0.000 0.273 288 Q C -0.918 175.069 176.000 -0.022 0.000 1.089 288 Q CA -0.677 55.055 55.803 -0.118 0.000 0.812 288 Q CB 1.225 29.921 28.738 -0.070 0.000 1.353 288 Q HN 0.476 nan 8.270 nan 0.000 0.438 289 I N 3.002 123.602 120.570 0.050 0.000 2.505 289 I HA 0.308 4.479 4.170 0.002 0.000 0.287 289 I C 0.150 176.282 176.117 0.025 0.000 1.104 289 I CA 0.170 61.509 61.300 0.066 0.000 1.387 289 I CB -0.412 37.624 38.000 0.060 0.000 1.404 289 I HN 0.700 nan 8.210 nan 0.000 0.528 290 A N 8.359 131.192 122.820 0.022 0.000 2.303 290 A HA 0.591 4.912 4.320 0.002 0.000 0.317 290 A C 0.250 177.839 177.584 0.009 0.000 1.149 290 A CA -0.806 51.235 52.037 0.007 0.000 0.822 290 A CB 0.774 19.777 19.000 0.005 0.000 1.131 290 A HN 0.548 nan 8.150 nan 0.000 0.493 291 K N 1.403 121.803 120.400 -0.000 0.000 2.202 291 K HA 0.178 4.499 4.320 0.002 0.000 0.264 291 K C 0.425 177.031 176.600 0.010 0.000 1.010 291 K CA -0.483 55.806 56.287 0.003 0.000 0.940 291 K CB 0.502 33.000 32.500 -0.003 0.000 0.983 291 K HN 0.788 nan 8.250 nan 0.000 0.475 292 R N 0.185 120.698 120.500 0.022 0.000 2.537 292 R HA -0.011 4.330 4.340 0.002 0.000 0.281 292 R C 0.856 177.187 176.300 0.051 0.000 0.988 292 R CA 1.696 57.821 56.100 0.041 0.000 1.077 292 R CB -0.295 30.033 30.300 0.047 0.000 0.932 292 R HN 0.883 nan 8.270 nan 0.000 0.409 293 G N 2.732 111.575 108.800 0.071 0.000 2.320 293 G HA2 -0.342 3.619 3.960 0.002 0.000 0.242 293 G HA3 -0.342 3.619 3.960 0.002 0.000 0.242 293 G C 0.051 174.926 174.900 -0.042 0.000 1.033 293 G CA 0.396 45.508 45.100 0.020 0.000 0.620 293 G HN 0.689 nan 8.290 nan 0.000 0.517 294 E N 1.505 121.677 120.200 -0.047 0.000 2.316 294 E HA 0.410 4.761 4.350 0.002 0.000 0.275 294 E C 0.655 177.170 176.600 -0.140 0.000 1.029 294 E CA -0.744 55.589 56.400 -0.112 0.000 0.871 294 E CB 0.311 29.969 29.700 -0.070 0.000 1.022 294 E HN 0.424 nan 8.360 nan 0.000 0.418 295 R N 4.933 125.230 120.500 -0.339 0.000 2.522 295 R HA 0.020 4.361 4.340 0.002 0.000 0.284 295 R C -1.760 174.464 176.300 -0.126 0.000 1.032 295 R CA -1.170 54.706 56.100 -0.374 0.000 1.049 295 R CB 0.148 30.108 30.300 -0.565 0.000 0.956 295 R HN 0.483 nan 8.270 nan 0.000 0.422 296 P HA -0.229 nan 4.420 nan 0.000 0.216 296 P C 0.953 178.259 177.300 0.010 0.000 1.150 296 P CA 1.623 64.726 63.100 0.004 0.000 0.843 296 P CB 0.161 31.883 31.700 0.037 0.000 0.787 297 A N -1.288 121.529 122.820 -0.004 0.000 1.933 297 A HA -0.224 4.097 4.320 0.002 0.000 0.218 297 A C 2.349 179.945 177.584 0.020 0.000 1.175 297 A CA 1.754 53.800 52.037 0.016 0.000 0.628 297 A CB -1.712 17.265 19.000 -0.038 0.000 0.814 297 A HN 0.227 nan 8.150 nan 0.000 0.444 298 c N -1.207 117.365 118.600 -0.047 0.000 2.450 298 c HA 0.177 4.748 4.570 0.002 0.000 0.279 298 c C 3.270 177.382 174.090 0.037 0.000 1.335 298 c CA 0.427 56.741 56.329 -0.024 0.000 1.749 298 c CB -1.245 41.198 42.510 -0.113 0.000 1.963 298 c HN 0.707 nan 8.230 nan 0.000 0.501 299 A N 0.650 123.472 122.820 0.004 0.000 1.877 299 A HA -0.123 4.198 4.320 0.002 0.000 0.216 299 A C 2.097 179.696 177.584 0.026 0.000 1.186 299 A CA 1.494 53.536 52.037 0.008 0.000 0.620 299 A CB -0.614 18.381 19.000 -0.008 0.000 0.822 299 A HN 0.591 nan 8.150 nan 0.000 0.443 300 L N -2.300 118.949 121.223 0.044 0.000 2.046 300 L HA -0.187 4.154 4.340 0.002 0.000 0.208 300 L C 2.586 179.495 176.870 0.065 0.000 1.077 300 L CA 1.760 56.631 54.840 0.050 0.000 0.747 300 L CB -0.605 41.515 42.059 0.102 0.000 0.896 300 L HN 0.600 nan 8.230 nan 0.000 0.432 301 Y N 1.039 121.328 120.300 -0.020 0.000 2.145 301 Y HA -0.282 4.269 4.550 0.002 0.000 0.286 301 Y C 2.231 178.109 175.900 -0.036 0.000 1.145 301 Y CA 2.237 60.317 58.100 -0.032 0.000 1.148 301 Y CB -0.204 38.231 38.460 -0.042 0.000 0.981 301 Y HN 0.220 nan 8.280 nan 0.000 0.507 302 N N -0.829 117.935 118.700 0.107 0.000 2.251 302 N HA -0.004 4.737 4.740 0.002 0.000 0.181 302 N C 1.200 176.684 175.510 -0.043 0.000 1.019 302 N CA 1.014 54.077 53.050 0.022 0.000 0.862 302 N CB 0.013 38.552 38.487 0.087 0.000 0.992 302 N HN 0.225 nan 8.380 nan 0.000 0.429 303 R N 0.187 120.673 120.500 -0.025 0.000 2.437 303 R HA 0.274 4.615 4.340 0.002 0.000 0.257 303 R C 0.441 176.718 176.300 -0.038 0.000 0.927 303 R CA 0.143 56.224 56.100 -0.031 0.000 1.078 303 R CB 1.039 31.329 30.300 -0.017 0.000 1.161 303 R HN 0.154 nan 8.270 nan 0.000 0.529 304 G N 1.022 109.794 108.800 -0.048 0.000 2.782 304 G HA2 -0.268 3.693 3.960 0.002 0.000 0.228 304 G HA3 -0.268 3.693 3.960 0.002 0.000 0.228 304 G C -0.375 174.493 174.900 -0.053 0.000 1.372 304 G CA -0.669 44.407 45.100 -0.041 0.000 0.862 304 G HN 0.013 nan 8.290 nan 0.000 0.547 305 V N 0.593 120.470 119.914 -0.062 0.000 2.488 305 V HA 0.437 4.558 4.120 0.002 0.000 0.277 305 V C 1.287 177.196 176.094 -0.308 0.000 1.046 305 V CA 1.220 63.386 62.300 -0.223 0.000 0.986 305 V CB 1.364 33.015 31.823 -0.286 0.000 0.989 305 V HN 0.977 nan 8.190 nan 0.000 0.475 306 E N 4.292 124.299 120.200 -0.323 0.000 2.201 306 E HA 0.133 4.484 4.350 0.002 0.000 0.193 306 E C -0.006 176.478 176.600 -0.193 0.000 0.957 306 E CA 0.547 56.847 56.400 -0.167 0.000 0.858 306 E CB 0.446 30.148 29.700 0.004 0.000 0.816 306 E HN 0.768 nan 8.360 nan 0.000 0.475 307 Y N -2.498 117.530 120.300 -0.455 0.000 2.750 307 Y HA 0.539 5.090 4.550 0.002 0.000 0.335 307 Y C -1.220 174.478 175.900 -0.337 0.000 1.252 307 Y CA -1.443 56.428 58.100 -0.383 0.000 1.064 307 Y CB 0.862 39.193 38.460 -0.217 0.000 1.321 307 Y HN -0.144 nan 8.280 nan 0.000 0.451 308 V N -0.848 119.050 119.914 -0.028 0.000 2.628 308 V HA 0.661 4.782 4.120 0.002 0.000 0.306 308 V C -0.793 175.339 176.094 0.063 0.000 1.045 308 V CA -0.772 61.462 62.300 -0.109 0.000 0.905 308 V CB 1.722 33.504 31.823 -0.067 0.000 0.997 308 V HN 0.964 nan 8.190 nan 0.000 0.436 309 E N 2.999 123.166 120.200 -0.055 0.000 2.102 309 E HA 0.509 4.860 4.350 0.002 0.000 0.263 309 E C -1.286 175.262 176.600 -0.086 0.000 0.894 309 E CA -0.664 55.752 56.400 0.026 0.000 0.746 309 E CB 1.886 31.603 29.700 0.028 0.000 1.129 309 E HN 0.741 nan 8.360 nan 0.000 0.416 310 V N 5.992 125.887 119.914 -0.030 0.000 2.455 310 V HA 0.162 4.283 4.120 0.002 0.000 0.273 310 V C 1.054 177.149 176.094 0.001 0.000 1.045 310 V CA 0.149 62.421 62.300 -0.047 0.000 0.976 310 V CB 0.943 32.797 31.823 0.052 0.000 0.993 310 V HN 0.742 nan 8.190 nan 0.000 0.475 311 R N 2.812 123.295 120.500 -0.029 0.000 2.437 311 R HA 0.097 4.438 4.340 0.002 0.000 0.257 311 R C 1.455 177.813 176.300 0.096 0.000 0.927 311 R CA 0.325 56.346 56.100 -0.132 0.000 1.078 311 R CB 0.586 30.743 30.300 -0.239 0.000 1.161 311 R HN 0.762 nan 8.270 nan 0.000 0.529 312 V N -1.472 118.546 119.914 0.174 0.000 3.406 312 V HA 0.180 4.301 4.120 0.002 0.000 0.263 312 V C 0.796 177.008 176.094 0.197 0.000 1.172 312 V CA 0.344 62.760 62.300 0.193 0.000 1.140 312 V CB -0.357 31.596 31.823 0.216 0.000 0.784 312 V HN 0.035 nan 8.190 nan 0.000 0.467 313 L N 2.313 123.657 121.223 0.202 0.000 2.410 313 L HA 0.307 4.647 4.340 0.002 0.000 0.273 313 L C 0.256 177.230 176.870 0.173 0.000 1.144 313 L CA -0.008 54.942 54.840 0.183 0.000 0.863 313 L CB 0.040 42.176 42.059 0.129 0.000 1.140 313 L HN 0.229 nan 8.230 nan 0.000 0.463 314 D N 1.765 122.263 120.400 0.164 0.000 2.377 314 D HA 0.168 4.809 4.640 0.002 0.000 0.245 314 D C -0.096 176.273 176.300 0.116 0.000 1.196 314 D CA -0.348 53.734 54.000 0.136 0.000 0.962 314 D CB 1.245 42.124 40.800 0.132 0.000 1.127 314 D HN 0.046 nan 8.370 nan 0.000 0.471 315 V N 1.522 121.490 119.914 0.091 0.000 2.572 315 V HA -0.030 4.091 4.120 0.002 0.000 0.291 315 V C 0.403 176.530 176.094 0.056 0.000 1.039 315 V CA 0.019 62.358 62.300 0.065 0.000 1.055 315 V CB 1.068 32.917 31.823 0.044 0.000 0.969 315 V HN 0.423 nan 8.190 nan 0.000 0.482 316 D N 7.528 127.962 120.400 0.057 0.000 2.380 316 D HA 0.248 4.889 4.640 0.002 0.000 0.230 316 D C -1.644 174.632 176.300 -0.039 0.000 1.154 316 D CA -2.147 51.889 54.000 0.061 0.000 0.859 316 D CB 1.896 42.772 40.800 0.125 0.000 1.045 316 D HN 0.236 nan 8.370 nan 0.000 0.495 317 P HA -0.047 nan 4.420 nan 0.000 0.225 317 P C 0.722 177.795 177.300 -0.380 0.000 1.148 317 P CA 0.643 63.526 63.100 -0.362 0.000 0.779 317 P CB -0.057 31.323 31.700 -0.534 0.000 0.780 318 F N -0.658 119.324 119.950 0.052 0.000 2.797 318 F HA 0.135 4.664 4.527 0.002 0.000 0.302 318 F C 1.004 176.819 175.800 0.025 0.000 1.130 318 F CA 0.277 58.302 58.000 0.042 0.000 1.387 318 F CB -0.297 38.745 39.000 0.071 0.000 1.107 318 F HN -0.173 nan 8.300 nan 0.000 0.577 319 E N 0.329 120.612 120.200 0.138 0.000 2.176 319 E HA 0.238 4.589 4.350 0.002 0.000 0.267 319 E C -1.905 174.733 176.600 0.064 0.000 0.893 319 E CA -2.081 54.382 56.400 0.106 0.000 0.761 319 E CB 1.657 31.425 29.700 0.114 0.000 1.133 319 E HN -0.084 nan 8.360 nan 0.000 0.409 320 P HA -0.165 nan 4.420 nan 0.000 0.216 320 P C 1.338 178.781 177.300 0.239 0.000 1.150 320 P CA 1.145 64.231 63.100 -0.023 0.000 0.843 320 P CB 0.230 31.737 31.700 -0.321 0.000 0.787 321 V N -5.296 114.759 119.914 0.235 0.000 3.649 321 V HA 0.459 4.580 4.120 0.002 0.000 0.275 321 V C 1.487 177.649 176.094 0.114 0.000 1.281 321 V CA 0.692 63.109 62.300 0.196 0.000 1.143 321 V CB -0.943 30.993 31.823 0.188 0.000 0.892 321 V HN 0.325 nan 8.190 nan 0.000 0.441 322 G N 0.360 109.220 108.800 0.099 0.000 2.176 322 G HA2 -0.253 3.708 3.960 0.002 0.000 0.253 322 G HA3 -0.253 3.708 3.960 0.002 0.000 0.253 322 G C -0.120 174.824 174.900 0.074 0.000 0.979 322 G CA 0.366 45.509 45.100 0.071 0.000 0.641 322 G HN 0.937 nan 8.290 nan 0.000 0.530 323 I N 0.911 121.529 120.570 0.081 0.000 2.743 323 I HA 0.574 4.744 4.170 0.002 0.000 0.292 323 I C 0.017 176.170 176.117 0.060 0.000 1.343 323 I CA -0.219 61.115 61.300 0.057 0.000 1.038 323 I CB 1.916 39.956 38.000 0.067 0.000 1.311 323 I HN 0.382 nan 8.210 nan 0.000 0.426 324 S N 5.290 121.008 115.700 0.030 0.000 2.654 324 S HA 0.383 4.854 4.470 0.002 0.000 0.283 324 S C 0.811 175.414 174.600 0.005 0.000 1.180 324 S CA -0.547 57.673 58.200 0.035 0.000 1.021 324 S CB 1.982 65.211 63.200 0.048 0.000 1.018 324 S HN 0.849 nan 8.310 nan 0.000 0.532 325 K N 0.467 120.873 120.400 0.010 0.000 2.097 325 K HA -0.152 4.169 4.320 0.002 0.000 0.206 325 K C 0.924 177.503 176.600 -0.034 0.000 1.049 325 K CA 1.719 58.001 56.287 -0.009 0.000 0.933 325 K CB -0.375 32.115 32.500 -0.017 0.000 0.717 325 K HN 0.656 nan 8.250 nan 0.000 0.442 326 D N 0.114 120.508 120.400 -0.010 0.000 2.123 326 D HA -0.138 4.503 4.640 0.002 0.000 0.196 326 D C 1.729 178.042 176.300 0.021 0.000 0.992 326 D CA 1.533 55.546 54.000 0.022 0.000 0.833 326 D CB -0.369 40.469 40.800 0.064 0.000 0.954 326 D HN 0.262 nan 8.370 nan 0.000 0.455 327 T N 0.573 115.074 114.554 -0.088 0.000 2.737 327 T HA -0.101 4.250 4.350 0.002 0.000 0.265 327 T C 2.009 176.482 174.700 -0.379 0.000 1.038 327 T CA 1.562 63.414 62.100 -0.413 0.000 1.144 327 T CB -0.336 68.152 68.868 -0.633 0.000 0.866 327 T HN 0.192 nan 8.240 nan 0.000 0.434 328 A N 1.331 123.987 122.820 -0.274 0.000 1.883 328 A HA -0.051 4.270 4.320 0.002 0.000 0.217 328 A C 2.324 179.784 177.584 -0.208 0.000 1.186 328 A CA 1.387 53.233 52.037 -0.318 0.000 0.624 328 A CB -0.990 18.021 19.000 0.018 0.000 0.822 328 A HN 0.475 nan 8.150 nan 0.000 0.444 329 L N -2.257 118.905 121.223 -0.103 0.000 2.042 329 L HA -0.190 4.151 4.340 0.002 0.000 0.210 329 L C 2.504 179.393 176.870 0.033 0.000 1.076 329 L CA 1.833 56.615 54.840 -0.096 0.000 0.749 329 L CB -0.557 41.352 42.059 -0.250 0.000 0.893 329 L HN 0.523 nan 8.230 nan 0.000 0.432 330 F N 0.118 120.019 119.950 -0.082 0.000 2.102 330 F HA -0.209 4.319 4.527 0.001 0.000 0.298 330 F C 2.304 178.023 175.800 -0.135 0.000 1.105 330 F CA 1.539 59.520 58.000 -0.032 0.000 1.239 330 F CB -0.211 38.870 39.000 0.134 0.000 0.991 330 F HN -0.266 nan 8.300 nan 0.000 0.474 331 V N 0.657 120.502 119.914 -0.116 0.000 2.332 331 V HA -0.326 3.795 4.120 0.002 0.000 0.248 331 V C 2.237 178.048 176.094 -0.471 0.000 1.055 331 V CA 2.398 64.509 62.300 -0.314 0.000 1.038 331 V CB -0.748 30.740 31.823 -0.558 0.000 0.651 331 V HN 0.389 nan 8.190 nan 0.000 0.450 332 E N -0.154 119.795 120.200 -0.417 0.000 2.072 332 E HA -0.164 4.187 4.350 0.002 0.000 0.191 332 E C 2.239 178.570 176.600 -0.448 0.000 0.985 332 E CA 1.510 57.611 56.400 -0.498 0.000 0.801 332 E CB -0.230 29.416 29.700 -0.089 0.000 0.750 332 E HN 0.502 nan 8.360 nan 0.000 0.452 333 V N 1.891 121.614 119.914 -0.318 0.000 2.343 333 V HA -0.272 3.849 4.120 0.002 0.000 0.247 333 V C 2.370 178.149 176.094 -0.525 0.000 1.051 333 V CA 1.507 63.586 62.300 -0.369 0.000 1.036 333 V CB -0.484 31.163 31.823 -0.293 0.000 0.654 333 V HN 0.380 nan 8.190 nan 0.000 0.451 334 M N -0.183 119.000 119.600 -0.695 0.000 2.159 334 M HA -0.142 4.339 4.480 0.002 0.000 0.263 334 M C 2.073 178.021 176.300 -0.588 0.000 1.063 334 M CA 2.017 56.865 55.300 -0.753 0.000 1.110 334 M CB -0.607 31.556 32.600 -0.730 0.000 1.374 334 M HN 0.315 nan 8.290 nan 0.000 0.411 335 L N -0.404 120.531 121.223 -0.480 0.000 2.109 335 L HA -0.216 4.125 4.340 0.002 0.000 0.207 335 L C 2.556 179.343 176.870 -0.138 0.000 1.086 335 L CA 0.730 55.369 54.840 -0.335 0.000 0.760 335 L CB -0.638 41.063 42.059 -0.596 0.000 0.910 335 L HN 0.259 nan 8.230 nan 0.000 0.437 336 M N -0.672 118.788 119.600 -0.233 0.000 2.159 336 M HA -0.147 4.334 4.480 0.002 0.000 0.263 336 M C 2.318 178.476 176.300 -0.236 0.000 1.063 336 M CA 1.728 56.906 55.300 -0.202 0.000 1.110 336 M CB -1.426 30.946 32.600 -0.380 0.000 1.374 336 M HN 0.227 nan 8.290 nan 0.000 0.411 337 T N 0.170 114.539 114.554 -0.307 0.000 2.777 337 T HA -0.132 4.219 4.350 0.002 0.000 0.266 337 T C 2.023 176.563 174.700 -0.268 0.000 1.040 337 T CA 1.382 63.301 62.100 -0.302 0.000 1.141 337 T CB -0.492 68.077 68.868 -0.500 0.000 0.868 337 T HN 0.420 nan 8.240 nan 0.000 0.444 338 C N 1.001 120.104 119.300 -0.329 0.000 2.422 338 C HA 0.048 4.509 4.460 0.002 0.000 0.279 338 C C 2.590 177.511 174.990 -0.116 0.000 1.305 338 C CA 0.151 59.073 59.018 -0.161 0.000 1.757 338 C CB -1.322 26.353 27.740 -0.108 0.000 1.962 338 C HN 0.466 nan 8.230 nan 0.000 0.499 339 L N 1.068 122.175 121.223 -0.193 0.000 2.095 339 L HA 0.001 4.342 4.340 0.002 0.000 0.204 339 L C 1.981 178.740 176.870 -0.185 0.000 1.080 339 L CA 2.114 56.748 54.840 -0.342 0.000 0.759 339 L CB -0.802 40.823 42.059 -0.722 0.000 0.914 339 L HN 0.150 nan 8.230 nan 0.000 0.439 340 D N -0.276 120.074 120.400 -0.084 0.000 2.183 340 D HA -0.117 4.524 4.640 0.002 0.000 0.203 340 D C 0.958 177.290 176.300 0.053 0.000 0.969 340 D CA 0.593 54.627 54.000 0.057 0.000 0.842 340 D CB 0.064 40.963 40.800 0.165 0.000 0.957 340 D HN 0.222 nan 8.370 nan 0.000 0.484 341 K N 0.790 121.212 120.400 0.038 0.000 2.326 341 K HA 0.003 4.324 4.320 0.002 0.000 0.275 341 K C -0.651 175.990 176.600 0.068 0.000 1.018 341 K CA -0.462 55.871 56.287 0.076 0.000 0.962 341 K CB 0.754 33.333 32.500 0.131 0.000 0.953 341 K HN -0.172 nan 8.250 nan 0.000 0.475 342 D N 2.734 123.179 120.400 0.076 0.000 2.349 342 D HA 0.112 4.753 4.640 0.002 0.000 0.266 342 D C -0.680 175.672 176.300 0.086 0.000 1.293 342 D CA 0.153 54.195 54.000 0.070 0.000 0.926 342 D CB 0.416 41.255 40.800 0.066 0.000 1.090 342 D HN 0.559 nan 8.370 nan 0.000 0.502 343 A N 4.449 127.318 122.820 0.083 0.000 2.462 343 A HA 0.235 4.556 4.320 0.002 0.000 0.243 343 A C 0.345 178.001 177.584 0.120 0.000 1.076 343 A CA -0.155 51.947 52.037 0.109 0.000 0.773 343 A CB 0.350 19.413 19.000 0.105 0.000 1.010 343 A HN 0.579 nan 8.150 nan 0.000 0.493 344 K N 1.549 122.036 120.400 0.144 0.000 2.172 344 K HA 0.244 4.565 4.320 0.002 0.000 0.276 344 K C -0.000 176.699 176.600 0.165 0.000 1.013 344 K CA -0.532 55.843 56.287 0.148 0.000 0.913 344 K CB 1.316 33.908 32.500 0.153 0.000 1.055 344 K HN 0.711 nan 8.250 nan 0.000 0.461 345 K N 2.841 123.325 120.400 0.139 0.000 2.524 345 K HA -0.119 4.202 4.320 0.002 0.000 0.279 345 K C -0.581 176.034 176.600 0.025 0.000 0.993 345 K CA 0.018 56.358 56.287 0.089 0.000 1.030 345 K CB 0.230 32.754 32.500 0.040 0.000 0.891 345 K HN 0.483 nan 8.250 nan 0.000 0.488 346 Y N 5.200 125.477 120.300 -0.038 0.000 2.717 346 Y HA -0.024 4.527 4.550 0.002 0.000 0.330 346 Y C -0.760 174.973 175.900 -0.278 0.000 1.217 346 Y CA 0.530 58.633 58.100 0.005 0.000 1.506 346 Y CB 0.387 38.949 38.460 0.170 0.000 1.268 346 Y HN 0.534 nan 8.280 nan 0.000 0.561 347 H N 6.447 125.071 119.070 -0.743 0.000 2.877 347 H HA 0.163 4.720 4.556 0.002 0.000 0.347 347 H C 0.657 175.557 175.328 -0.713 0.000 1.042 347 H CA -0.707 54.928 56.048 -0.689 0.000 1.276 347 H CB 2.221 31.838 29.762 -0.242 0.000 1.681 347 H HN 0.832 nan 8.280 nan 0.000 0.521 348 K N 1.858 121.971 120.400 -0.477 0.000 2.071 348 K HA -0.264 4.057 4.320 0.002 0.000 0.217 348 K C 1.086 177.663 176.600 -0.038 0.000 1.054 348 K CA 2.750 58.966 56.287 -0.119 0.000 0.937 348 K CB 0.088 32.606 32.500 0.030 0.000 0.719 348 K HN 0.614 nan 8.250 nan 0.000 0.454 349 D N 0.213 120.596 120.400 -0.029 0.000 2.178 349 D HA -0.183 4.458 4.640 0.002 0.000 0.201 349 D C 1.931 178.225 176.300 -0.010 0.000 0.980 349 D CA 1.303 55.296 54.000 -0.013 0.000 0.842 349 D CB -0.441 40.347 40.800 -0.021 0.000 0.948 349 D HN 0.446 nan 8.370 nan 0.000 0.472 350 I N 0.299 120.864 120.570 -0.008 0.000 2.226 350 I HA -0.195 3.976 4.170 0.002 0.000 0.245 350 I C 2.392 178.515 176.117 0.011 0.000 1.100 350 I CA 1.082 62.397 61.300 0.025 0.000 1.374 350 I CB -0.344 37.701 38.000 0.076 0.000 1.057 350 I HN 0.079 nan 8.210 nan 0.000 0.413 351 I N -0.058 120.492 120.570 -0.033 0.000 2.439 351 I HA -0.195 3.976 4.170 0.002 0.000 0.251 351 I C 2.323 178.388 176.117 -0.087 0.000 1.139 351 I CA 1.537 62.748 61.300 -0.148 0.000 1.438 351 I CB -0.658 37.166 38.000 -0.292 0.000 1.085 351 I HN 0.047 nan 8.210 nan 0.000 0.427 352 K N 0.301 120.692 120.400 -0.016 0.000 2.057 352 K HA -0.287 4.034 4.320 0.002 0.000 0.207 352 K C 2.327 178.929 176.600 0.004 0.000 1.049 352 K CA 1.930 58.222 56.287 0.008 0.000 0.931 352 K CB -0.226 32.288 32.500 0.024 0.000 0.714 352 K HN 0.448 nan 8.250 nan 0.000 0.440 353 Q N 0.491 120.294 119.800 0.005 0.000 2.124 353 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 353 Q C 1.742 177.759 176.000 0.027 0.000 0.977 353 Q CA 1.915 57.724 55.803 0.011 0.000 0.850 353 Q CB -0.331 28.415 28.738 0.014 0.000 0.901 353 Q HN 0.416 nan 8.270 nan 0.000 0.429 354 A N 0.515 123.360 122.820 0.042 0.000 1.902 354 A HA -0.222 4.099 4.320 0.002 0.000 0.217 354 A C 1.974 179.603 177.584 0.075 0.000 1.181 354 A CA 1.809 53.900 52.037 0.090 0.000 0.623 354 A CB -0.465 18.606 19.000 0.118 0.000 0.818 354 A HN 0.404 nan 8.150 nan 0.000 0.443 355 K N -0.557 119.859 120.400 0.026 0.000 2.097 355 K HA -0.162 4.159 4.320 0.002 0.000 0.206 355 K C 2.301 178.919 176.600 0.030 0.000 1.049 355 K CA 1.576 57.885 56.287 0.036 0.000 0.933 355 K CB -0.185 32.327 32.500 0.020 0.000 0.717 355 K HN 0.619 nan 8.250 nan 0.000 0.442 356 Q N 0.464 120.271 119.800 0.013 0.000 2.079 356 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 356 Q C 1.804 177.786 176.000 -0.030 0.000 0.974 356 Q CA 1.105 56.903 55.803 -0.009 0.000 0.840 356 Q CB -0.058 28.672 28.738 -0.015 0.000 0.898 356 Q HN 0.285 nan 8.270 nan 0.000 0.430 357 N N 0.844 119.526 118.700 -0.031 0.000 2.104 357 N HA -0.165 4.576 4.740 0.002 0.000 0.190 357 N C 1.720 177.203 175.510 -0.045 0.000 1.024 357 N CA 0.857 53.842 53.050 -0.108 0.000 0.853 357 N CB -0.362 38.036 38.487 -0.150 0.000 1.008 357 N HN 0.143 nan 8.380 nan 0.000 0.424 358 L N 1.219 122.487 121.223 0.074 0.000 2.012 358 L HA -0.125 4.216 4.340 0.002 0.000 0.210 358 L C 1.947 178.853 176.870 0.060 0.000 1.073 358 L CA 1.785 56.703 54.840 0.131 0.000 0.748 358 L CB -1.211 40.929 42.059 0.134 0.000 0.891 358 L HN 0.100 nan 8.230 nan 0.000 0.431 359 T N -0.019 114.544 114.554 0.014 0.000 2.746 359 T HA -0.163 4.188 4.350 0.002 0.000 0.267 359 T C 1.914 176.569 174.700 -0.075 0.000 1.039 359 T CA 1.377 63.458 62.100 -0.032 0.000 1.142 359 T CB -0.613 68.232 68.868 -0.039 0.000 0.866 359 T HN 0.547 nan 8.240 nan 0.000 0.444 360 A N 0.982 123.755 122.820 -0.078 0.000 1.902 360 A HA -0.053 4.268 4.320 0.002 0.000 0.217 360 A C 2.593 180.127 177.584 -0.083 0.000 1.181 360 A CA 1.399 53.372 52.037 -0.106 0.000 0.623 360 A CB -1.009 17.916 19.000 -0.125 0.000 0.818 360 A HN 0.361 nan 8.150 nan 0.000 0.443 361 V N -0.150 119.738 119.914 -0.043 0.000 2.358 361 V HA -0.229 3.892 4.120 0.002 0.000 0.246 361 V C 3.046 179.181 176.094 0.068 0.000 1.047 361 V CA 1.830 64.158 62.300 0.047 0.000 1.035 361 V CB -1.253 30.671 31.823 0.168 0.000 0.658 361 V HN 0.619 nan 8.190 nan 0.000 0.452 362 A N 0.822 123.663 122.820 0.036 0.000 1.908 362 A HA -0.200 4.121 4.320 0.002 0.000 0.218 362 A C 2.151 179.712 177.584 -0.039 0.000 1.181 362 A CA 2.287 54.334 52.037 0.018 0.000 0.627 362 A CB -0.539 18.462 19.000 0.001 0.000 0.818 362 A HN 0.731 nan 8.150 nan 0.000 0.445 363 I N -5.152 115.334 120.570 -0.140 0.000 3.035 363 I HA 0.062 4.233 4.170 0.002 0.000 0.271 363 I C 1.418 177.490 176.117 -0.074 0.000 1.190 363 I CA 1.052 62.204 61.300 -0.246 0.000 1.472 363 I CB 0.026 37.581 38.000 -0.743 0.000 1.116 363 I HN 0.245 nan 8.210 nan 0.000 0.443 364 Q N 0.999 120.782 119.800 -0.029 0.000 2.093 364 Q HA 0.283 4.624 4.340 0.002 0.000 0.217 364 Q C 1.686 177.714 176.000 0.047 0.000 0.785 364 Q CA 0.327 56.157 55.803 0.045 0.000 1.038 364 Q CB 1.363 30.085 28.738 -0.028 0.000 1.190 364 Q HN 0.576 nan 8.270 nan 0.000 0.468 365 G N 1.317 110.169 108.800 0.086 0.000 2.499 365 G HA2 -0.269 3.691 3.960 0.002 0.000 0.221 365 G HA3 -0.269 3.691 3.960 0.002 0.000 0.221 365 G C 1.407 176.449 174.900 0.237 0.000 1.109 365 G CA 0.492 45.694 45.100 0.171 0.000 0.749 365 G HN 0.178 nan 8.290 nan 0.000 0.568 366 R N -0.139 120.479 120.500 0.196 0.000 2.317 366 R HA 0.075 4.416 4.340 0.002 0.000 0.208 366 R C 0.355 176.736 176.300 0.134 0.000 0.914 366 R CA -0.350 55.882 56.100 0.221 0.000 1.060 366 R CB 0.055 30.486 30.300 0.218 0.000 1.015 366 R HN 0.152 nan 8.270 nan 0.000 0.498 367 N N 1.999 120.602 118.700 -0.163 0.000 2.416 367 N HA 0.018 4.759 4.740 0.002 0.000 0.265 367 N C -1.927 173.416 175.510 -0.278 0.000 1.195 367 N CA -1.910 50.740 53.050 -0.667 0.000 0.943 367 N CB 1.388 39.392 38.487 -0.805 0.000 1.115 367 N HN -0.129 nan 8.380 nan 0.000 0.481 368 P HA -0.094 nan 4.420 nan 0.000 0.222 368 P C 0.313 177.549 177.300 -0.106 0.000 1.147 368 P CA 1.286 64.334 63.100 -0.088 0.000 0.790 368 P CB 0.297 31.972 31.700 -0.041 0.000 0.780 369 Q N -1.238 118.472 119.800 -0.151 0.000 2.319 369 Q HA 0.114 4.455 4.340 0.002 0.000 0.202 369 Q C 0.302 176.221 176.000 -0.134 0.000 0.896 369 Q CA -0.531 55.197 55.803 -0.124 0.000 0.942 369 Q CB -0.100 28.569 28.738 -0.115 0.000 1.083 369 Q HN 0.175 nan 8.270 nan 0.000 0.510 370 L N 2.146 123.274 121.223 -0.159 0.000 2.513 370 L HA -0.000 4.341 4.340 0.002 0.000 0.272 370 L C -0.539 176.240 176.870 -0.152 0.000 1.187 370 L CA 0.908 55.654 54.840 -0.157 0.000 0.895 370 L CB 0.300 42.260 42.059 -0.165 0.000 1.147 370 L HN -0.148 nan 8.230 nan 0.000 0.483 371 K N 6.002 126.317 120.400 -0.142 0.000 2.206 371 K HA 0.557 4.878 4.320 0.002 0.000 0.264 371 K C -0.822 175.677 176.600 -0.169 0.000 0.967 371 K CA -0.549 55.652 56.287 -0.143 0.000 0.844 371 K CB 1.370 33.801 32.500 -0.114 0.000 1.099 371 K HN 0.563 nan 8.250 nan 0.000 0.441 372 L N 1.868 122.974 121.223 -0.196 0.000 2.335 372 L HA 0.507 4.848 4.340 0.002 0.000 0.268 372 L C -0.051 176.722 176.870 -0.160 0.000 1.016 372 L CA -1.259 53.455 54.840 -0.210 0.000 0.805 372 L CB 0.925 42.797 42.059 -0.311 0.000 1.311 372 L HN 0.338 nan 8.230 nan 0.000 0.456 373 K N 1.539 121.867 120.400 -0.119 0.000 2.274 373 K HA 0.325 4.646 4.320 0.002 0.000 0.262 373 K C -0.772 175.766 176.600 -0.103 0.000 0.961 373 K CA -0.591 55.630 56.287 -0.110 0.000 0.833 373 K CB 1.888 34.349 32.500 -0.066 0.000 1.102 373 K HN 0.373 nan 8.250 nan 0.000 0.436 374 K N 3.609 123.862 120.400 -0.246 0.000 2.368 374 K HA 0.124 4.445 4.320 0.002 0.000 0.282 374 K C 1.228 177.790 176.600 -0.063 0.000 1.035 374 K CA -0.128 55.962 56.287 -0.329 0.000 0.973 374 K CB 0.539 32.773 32.500 -0.443 0.000 0.957 374 K HN 0.476 nan 8.250 nan 0.000 0.474 375 L N 2.828 124.097 121.223 0.077 0.000 2.093 375 L HA -0.209 4.132 4.340 0.002 0.000 0.208 375 L C 1.827 178.726 176.870 0.049 0.000 1.085 375 L CA 1.231 56.123 54.840 0.086 0.000 0.755 375 L CB -0.636 41.513 42.059 0.150 0.000 0.904 375 L HN 0.792 nan 8.230 nan 0.000 0.435 376 D N 0.288 120.711 120.400 0.037 0.000 2.149 376 D HA -0.246 4.395 4.640 0.002 0.000 0.198 376 D C 1.094 177.393 176.300 -0.002 0.000 0.990 376 D CA 1.815 55.832 54.000 0.027 0.000 0.839 376 D CB -0.374 40.441 40.800 0.024 0.000 0.948 376 D HN 0.578 nan 8.370 nan 0.000 0.460 377 D N -2.857 117.527 120.400 -0.027 0.000 2.525 377 D HA 0.062 4.703 4.640 0.002 0.000 0.231 377 D C -0.060 176.211 176.300 -0.048 0.000 1.216 377 D CA -0.244 53.733 54.000 -0.038 0.000 0.813 377 D CB -0.125 40.649 40.800 -0.043 0.000 1.108 377 D HN -0.119 nan 8.370 nan 0.000 0.524 378 D N 0.200 120.570 120.400 -0.050 0.000 3.012 378 D HA -0.158 4.483 4.640 0.002 0.000 0.222 378 D C -0.525 175.732 176.300 -0.072 0.000 1.167 378 D CA 1.202 55.169 54.000 -0.054 0.000 0.854 378 D CB -1.676 39.099 40.800 -0.042 0.000 1.107 378 D HN 0.506 nan 8.370 nan 0.000 0.421 379 S N -0.655 114.990 115.700 -0.092 0.000 2.562 379 S HA 0.438 4.909 4.470 0.002 0.000 0.275 379 S C 0.325 174.846 174.600 -0.131 0.000 1.281 379 S CA -0.806 57.334 58.200 -0.099 0.000 1.045 379 S CB 2.079 65.221 63.200 -0.097 0.000 0.962 379 S HN 0.111 nan 8.310 nan 0.000 0.503 380 E N 1.032 121.164 120.200 -0.114 0.000 2.392 380 E HA 0.357 4.708 4.350 0.002 0.000 0.264 380 E C -0.476 176.031 176.600 -0.156 0.000 1.024 380 E CA 0.117 56.440 56.400 -0.128 0.000 0.903 380 E CB 0.679 30.320 29.700 -0.100 0.000 0.963 380 E HN 0.638 nan 8.360 nan 0.000 0.432 381 I N 2.907 123.367 120.570 -0.184 0.000 2.692 381 I HA 0.136 4.307 4.170 0.002 0.000 0.293 381 I C -1.339 174.694 176.117 -0.140 0.000 1.200 381 I CA -1.067 60.121 61.300 -0.187 0.000 1.036 381 I CB 1.306 39.113 38.000 -0.321 0.000 1.258 381 I HN 0.383 nan 8.210 nan 0.000 0.421 382 L N 6.535 127.700 121.223 -0.098 0.000 2.485 382 L HA 0.088 4.429 4.340 0.002 0.000 0.275 382 L C 0.937 177.764 176.870 -0.071 0.000 1.207 382 L CA 0.674 55.463 54.840 -0.085 0.000 0.855 382 L CB 1.064 43.086 42.059 -0.062 0.000 1.114 382 L HN 0.801 nan 8.230 nan 0.000 0.485 383 L N 3.627 124.776 121.223 -0.123 0.000 2.013 383 L HA -0.259 4.082 4.340 0.002 0.000 0.212 383 L C 2.438 179.286 176.870 -0.036 0.000 1.073 383 L CA 2.026 56.765 54.840 -0.169 0.000 0.753 383 L CB -0.273 41.641 42.059 -0.242 0.000 0.890 383 L HN 0.921 nan 8.230 nan 0.000 0.432 384 K N -0.561 119.810 120.400 -0.048 0.000 2.057 384 K HA -0.224 4.097 4.320 0.002 0.000 0.207 384 K C 1.690 178.313 176.600 0.038 0.000 1.049 384 K CA 1.958 58.228 56.287 -0.028 0.000 0.931 384 K CB -0.118 32.362 32.500 -0.034 0.000 0.714 384 K HN 0.405 nan 8.250 nan 0.000 0.440 385 D N -0.295 120.133 120.400 0.047 0.000 2.097 385 D HA -0.185 4.456 4.640 0.002 0.000 0.195 385 D C 1.747 178.158 176.300 0.185 0.000 0.989 385 D CA 0.927 54.971 54.000 0.074 0.000 0.827 385 D CB -0.345 40.470 40.800 0.025 0.000 0.966 385 D HN 0.226 nan 8.370 nan 0.000 0.456 386 Y N 1.591 121.929 120.300 0.064 0.000 2.200 386 Y HA -0.070 4.481 4.550 0.001 0.000 0.290 386 Y C 2.244 178.317 175.900 0.287 0.000 1.137 386 Y CA 0.878 59.076 58.100 0.164 0.000 1.163 386 Y CB -0.787 37.761 38.460 0.146 0.000 0.988 386 Y HN -0.070 nan 8.280 nan 0.000 0.518 387 A N 0.073 123.159 122.820 0.444 0.000 1.902 387 A HA -0.172 4.149 4.320 0.002 0.000 0.217 387 A C 2.437 180.184 177.584 0.273 0.000 1.181 387 A CA 1.790 53.999 52.037 0.286 0.000 0.623 387 A CB -1.135 17.937 19.000 0.121 0.000 0.818 387 A HN 0.479 nan 8.150 nan 0.000 0.443 388 L N -0.791 120.539 121.223 0.179 0.000 2.141 388 L HA -0.180 4.161 4.340 0.002 0.000 0.209 388 L C 2.585 179.580 176.870 0.208 0.000 1.094 388 L CA 1.394 56.325 54.840 0.153 0.000 0.763 388 L CB -0.539 41.563 42.059 0.070 0.000 0.908 388 L HN 0.482 nan 8.230 nan 0.000 0.437 389 E N 0.207 120.535 120.200 0.213 0.000 2.051 389 E HA -0.204 4.147 4.350 0.002 0.000 0.192 389 E C 2.332 179.048 176.600 0.193 0.000 0.991 389 E CA 1.092 57.610 56.400 0.197 0.000 0.799 389 E CB -0.113 29.720 29.700 0.223 0.000 0.748 389 E HN 0.462 nan 8.360 nan 0.000 0.449 390 L N -0.175 121.154 121.223 0.176 0.000 2.093 390 L HA -0.131 4.210 4.340 0.002 0.000 0.208 390 L C 2.309 179.304 176.870 0.209 0.000 1.085 390 L CA 0.776 55.678 54.840 0.104 0.000 0.755 390 L CB -0.321 41.637 42.059 -0.169 0.000 0.904 390 L HN 0.081 nan 8.230 nan 0.000 0.435 391 F N 0.714 120.732 119.950 0.114 0.000 2.171 391 F HA -0.254 4.274 4.527 0.002 0.000 0.300 391 F C 2.349 178.218 175.800 0.115 0.000 1.090 391 F CA 1.808 59.887 58.000 0.132 0.000 1.293 391 F CB -0.333 38.735 39.000 0.113 0.000 1.013 391 F HN 0.157 nan 8.300 nan 0.000 0.486 392 D N 0.214 120.778 120.400 0.274 0.000 2.123 392 D HA -0.187 4.454 4.640 0.002 0.000 0.196 392 D C 1.993 178.378 176.300 0.141 0.000 0.992 392 D CA 1.618 55.727 54.000 0.182 0.000 0.833 392 D CB -0.113 40.775 40.800 0.147 0.000 0.954 392 D HN 0.378 nan 8.370 nan 0.000 0.455 393 E N -0.264 120.027 120.200 0.151 0.000 2.051 393 E HA -0.127 4.224 4.350 0.002 0.000 0.192 393 E C 2.495 179.130 176.600 0.059 0.000 0.991 393 E CA 0.681 57.161 56.400 0.134 0.000 0.799 393 E CB -0.068 29.770 29.700 0.230 0.000 0.748 393 E HN 0.406 nan 8.360 nan 0.000 0.449 394 I N 1.457 122.028 120.570 0.002 0.000 2.226 394 I HA -0.259 3.912 4.170 0.002 0.000 0.245 394 I C 2.316 178.392 176.117 -0.067 0.000 1.100 394 I CA 1.210 62.415 61.300 -0.159 0.000 1.374 394 I CB -0.278 37.495 38.000 -0.378 0.000 1.057 394 I HN 0.110 nan 8.210 nan 0.000 0.413 395 E N 0.978 121.197 120.200 0.032 0.000 2.077 395 E HA -0.221 4.130 4.350 0.002 0.000 0.193 395 E C 2.389 179.027 176.600 0.063 0.000 0.989 395 E CA 1.286 57.732 56.400 0.078 0.000 0.800 395 E CB -0.196 29.584 29.700 0.134 0.000 0.746 395 E HN 0.517 nan 8.360 nan 0.000 0.452 396 A N 1.053 123.909 122.820 0.060 0.000 1.917 396 A HA -0.180 4.141 4.320 0.002 0.000 0.219 396 A C 2.507 180.122 177.584 0.051 0.000 1.182 396 A CA 1.433 53.502 52.037 0.054 0.000 0.633 396 A CB -0.704 18.328 19.000 0.055 0.000 0.819 396 A HN 0.127 nan 8.150 nan 0.000 0.448 397 V N -0.377 119.563 119.914 0.045 0.000 2.379 397 V HA -0.184 3.937 4.120 0.002 0.000 0.245 397 V C 3.040 179.178 176.094 0.073 0.000 1.044 397 V CA 1.707 64.054 62.300 0.078 0.000 1.036 397 V CB -1.170 30.673 31.823 0.033 0.000 0.664 397 V HN 0.624 nan 8.190 nan 0.000 0.453 398 A N -0.063 122.776 122.820 0.032 0.000 1.940 398 A HA -0.270 4.051 4.320 0.002 0.000 0.219 398 A C 2.212 179.850 177.584 0.090 0.000 1.176 398 A CA 1.980 54.053 52.037 0.061 0.000 0.631 398 A CB -0.477 18.571 19.000 0.080 0.000 0.814 398 A HN 0.561 nan 8.150 nan 0.000 0.446 399 K N -0.390 120.056 120.400 0.077 0.000 2.442 399 K HA -0.069 4.252 4.320 0.002 0.000 0.198 399 K C 1.257 177.892 176.600 0.058 0.000 1.044 399 K CA 1.145 57.473 56.287 0.069 0.000 0.948 399 K CB -0.055 32.477 32.500 0.054 0.000 0.762 399 K HN 0.441 nan 8.250 nan 0.000 0.472 400 K N -0.227 120.212 120.400 0.066 0.000 2.374 400 K HA 0.176 4.497 4.320 0.002 0.000 0.196 400 K C 0.568 177.232 176.600 0.107 0.000 1.023 400 K CA 0.119 56.433 56.287 0.046 0.000 1.103 400 K CB 0.390 32.870 32.500 -0.033 0.000 0.848 400 K HN 0.078 nan 8.250 nan 0.000 0.528 401 M N 0.439 120.102 119.600 0.104 0.000 2.849 401 M HA 0.331 4.812 4.480 0.002 0.000 0.299 401 M C -2.430 173.941 176.300 0.119 0.000 1.223 401 M CA -2.399 52.937 55.300 0.059 0.000 0.856 401 M CB 0.928 33.432 32.600 -0.160 0.000 1.680 401 M HN -0.344 nan 8.290 nan 0.000 0.506 402 P HA 0.010 nan 4.420 nan 0.000 0.267 402 P C -0.174 177.283 177.300 0.261 0.000 1.200 402 P CA 0.137 63.374 63.100 0.229 0.000 0.772 402 P CB 0.503 32.375 31.700 0.286 0.000 0.855 403 K N 4.201 124.696 120.400 0.159 0.000 2.097 403 K HA -0.284 4.037 4.320 0.002 0.000 0.214 403 K C 1.648 178.316 176.600 0.113 0.000 1.052 403 K CA 2.629 58.988 56.287 0.120 0.000 0.932 403 K CB -0.735 31.813 32.500 0.080 0.000 0.716 403 K HN 0.645 nan 8.250 nan 0.000 0.455 404 E N -1.400 118.847 120.200 0.079 0.000 2.209 404 E HA -0.256 4.095 4.350 0.002 0.000 0.196 404 E C 1.794 178.349 176.600 -0.075 0.000 0.993 404 E CA 1.380 57.762 56.400 -0.030 0.000 0.819 404 E CB -0.572 29.053 29.700 -0.126 0.000 0.745 404 E HN 0.521 nan 8.360 nan 0.000 0.477 405 Y N 0.625 120.955 120.300 0.049 0.000 2.163 405 Y HA -0.129 4.421 4.550 0.001 0.000 0.288 405 Y C 2.349 178.283 175.900 0.056 0.000 1.136 405 Y CA 1.126 59.250 58.100 0.040 0.000 1.147 405 Y CB -0.357 38.114 38.460 0.019 0.000 0.987 405 Y HN 0.110 nan 8.280 nan 0.000 0.509 406 L N 0.376 121.721 121.223 0.205 0.000 2.046 406 L HA -0.205 4.136 4.340 0.002 0.000 0.208 406 L C 1.641 178.593 176.870 0.137 0.000 1.077 406 L CA 1.880 56.812 54.840 0.154 0.000 0.747 406 L CB -0.877 41.257 42.059 0.126 0.000 0.896 406 L HN 0.097 nan 8.230 nan 0.000 0.432 407 D N 0.117 120.580 120.400 0.105 0.000 2.116 407 D HA -0.228 4.413 4.640 0.002 0.000 0.193 407 D C 2.196 178.556 176.300 0.100 0.000 0.998 407 D CA 1.794 55.844 54.000 0.083 0.000 0.836 407 D CB -0.359 40.471 40.800 0.050 0.000 0.951 407 D HN 0.512 nan 8.370 nan 0.000 0.449 408 A N 0.454 123.332 122.820 0.097 0.000 1.902 408 A HA -0.125 4.196 4.320 0.002 0.000 0.217 408 A C 2.548 180.284 177.584 0.253 0.000 1.181 408 A CA 1.234 53.352 52.037 0.135 0.000 0.623 408 A CB -0.708 18.346 19.000 0.090 0.000 0.818 408 A HN 0.157 nan 8.150 nan 0.000 0.443 409 V N 0.318 120.409 119.914 0.295 0.000 2.343 409 V HA -0.217 3.904 4.120 0.002 0.000 0.247 409 V C 2.554 178.897 176.094 0.414 0.000 1.051 409 V CA 2.098 64.660 62.300 0.437 0.000 1.036 409 V CB -0.690 31.315 31.823 0.304 0.000 0.654 409 V HN 0.517 nan 8.190 nan 0.000 0.451 410 E N -0.090 120.264 120.200 0.257 0.000 2.077 410 E HA -0.157 4.194 4.350 0.002 0.000 0.193 410 E C 2.198 178.876 176.600 0.131 0.000 0.989 410 E CA 1.265 57.774 56.400 0.181 0.000 0.800 410 E CB -0.254 29.519 29.700 0.123 0.000 0.746 410 E HN 0.566 nan 8.360 nan 0.000 0.452 411 I N 1.380 122.025 120.570 0.126 0.000 2.208 411 I HA -0.299 3.872 4.170 0.002 0.000 0.245 411 I C 2.427 178.587 176.117 0.071 0.000 1.097 411 I CA 1.104 62.453 61.300 0.082 0.000 1.363 411 I CB -0.204 37.844 38.000 0.080 0.000 1.051 411 I HN 0.065 nan 8.210 nan 0.000 0.413 412 Q N 0.505 120.386 119.800 0.136 0.000 2.167 412 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 412 Q C 2.069 178.058 176.000 -0.019 0.000 0.970 412 Q CA 1.177 57.021 55.803 0.069 0.000 0.855 412 Q CB -0.426 28.322 28.738 0.017 0.000 0.911 412 Q HN 0.487 nan 8.270 nan 0.000 0.438 413 K N 1.120 121.497 120.400 -0.039 0.000 2.209 413 K HA -0.118 4.203 4.320 0.002 0.000 0.204 413 K C 1.956 178.381 176.600 -0.291 0.000 1.048 413 K CA 0.785 56.766 56.287 -0.510 0.000 0.940 413 K CB 0.096 32.433 32.500 -0.272 0.000 0.729 413 K HN 0.070 nan 8.250 nan 0.000 0.451 414 R N 0.452 120.877 120.500 -0.126 0.000 2.127 414 R HA -0.135 4.206 4.340 0.002 0.000 0.238 414 R C 2.045 178.298 176.300 -0.079 0.000 1.134 414 R CA 1.611 57.661 56.100 -0.082 0.000 0.975 414 R CB -0.086 30.188 30.300 -0.043 0.000 0.865 414 R HN 0.181 nan 8.270 nan 0.000 0.447 415 K N 0.039 120.387 120.400 -0.086 0.000 2.217 415 K HA -0.038 4.283 4.320 0.002 0.000 0.202 415 K C 1.932 178.589 176.600 0.096 0.000 1.051 415 K CA 0.875 57.140 56.287 -0.037 0.000 0.952 415 K CB 0.161 32.606 32.500 -0.091 0.000 0.736 415 K HN 0.005 nan 8.250 nan 0.000 0.453 416 V N 1.524 121.435 119.914 -0.006 0.000 2.379 416 V HA -0.164 3.957 4.120 0.002 0.000 0.245 416 V C 1.971 178.047 176.094 -0.030 0.000 1.044 416 V CA 1.449 63.727 62.300 -0.037 0.000 1.036 416 V CB -0.302 31.336 31.823 -0.307 0.000 0.664 416 V HN 0.270 nan 8.190 nan 0.000 0.453 417 L N -0.448 120.736 121.223 -0.065 0.000 2.418 417 L HA 0.170 4.511 4.340 0.002 0.000 0.218 417 L C 0.487 177.351 176.870 -0.011 0.000 1.125 417 L CA 0.616 55.432 54.840 -0.040 0.000 0.835 417 L CB 0.074 42.100 42.059 -0.054 0.000 0.953 417 L HN 0.331 nan 8.230 nan 0.000 0.454 418 D N -0.374 120.025 120.400 -0.002 0.000 2.336 418 D HA 0.208 4.849 4.640 0.002 0.000 0.248 418 D C 0.825 177.131 176.300 0.011 0.000 1.326 418 D CA -0.281 53.720 54.000 0.001 0.000 0.973 418 D CB 0.801 41.591 40.800 -0.017 0.000 1.255 418 D HN -0.042 nan 8.370 nan 0.000 0.558 419 I N 1.419 122.013 120.570 0.040 0.000 2.423 419 I HA -0.261 3.910 4.170 0.002 0.000 0.254 419 I C 2.205 178.307 176.117 -0.024 0.000 1.151 419 I CA 1.250 62.572 61.300 0.037 0.000 1.421 419 I CB -0.139 37.911 38.000 0.084 0.000 1.079 419 I HN 0.362 nan 8.210 nan 0.000 0.431 420 S N 0.183 115.872 115.700 -0.017 0.000 2.469 420 S HA -0.159 4.312 4.470 0.002 0.000 0.238 420 S C 1.762 176.330 174.600 -0.054 0.000 0.998 420 S CA 0.669 58.849 58.200 -0.033 0.000 0.957 420 S CB -0.224 62.961 63.200 -0.026 0.000 0.764 420 S HN 0.483 nan 8.310 nan 0.000 0.514 421 Q N 1.850 121.613 119.800 -0.061 0.000 2.432 421 Q HA 0.054 4.395 4.340 0.002 0.000 0.205 421 Q C 0.784 176.724 176.000 -0.100 0.000 0.945 421 Q CA 0.792 56.550 55.803 -0.074 0.000 0.924 421 Q CB -0.333 28.365 28.738 -0.066 0.000 1.016 421 Q HN 0.858 nan 8.270 nan 0.000 0.503 422 T N -0.739 113.732 114.554 -0.139 0.000 2.926 422 T HA 0.098 4.449 4.350 0.002 0.000 0.307 422 T C -1.904 172.747 174.700 -0.082 0.000 1.059 422 T CA -1.405 60.577 62.100 -0.197 0.000 1.122 422 T CB 1.112 69.764 68.868 -0.359 0.000 0.972 422 T HN -0.120 nan 8.240 nan 0.000 0.545 423 P HA -0.139 nan 4.420 nan 0.000 0.216 423 P C 1.923 179.299 177.300 0.127 0.000 1.150 423 P CA 1.410 64.592 63.100 0.136 0.000 0.837 423 P CB -0.226 31.600 31.700 0.210 0.000 0.786 424 S N 0.015 115.738 115.700 0.038 0.000 2.382 424 S HA -0.119 4.352 4.470 0.002 0.000 0.228 424 S C 2.181 176.789 174.600 0.013 0.000 1.027 424 S CA 1.254 59.474 58.200 0.034 0.000 0.991 424 S CB -1.504 61.699 63.200 0.005 0.000 0.823 424 S HN 0.145 nan 8.310 nan 0.000 0.469 425 A N 2.445 125.253 122.820 -0.019 0.000 1.898 425 A HA -0.031 4.290 4.320 0.002 0.000 0.216 425 A C 2.273 179.843 177.584 -0.022 0.000 1.181 425 A CA 1.467 53.488 52.037 -0.027 0.000 0.620 425 A CB -0.568 18.408 19.000 -0.040 0.000 0.819 425 A HN 0.562 nan 8.150 nan 0.000 0.442 426 K N -0.496 119.904 120.400 -0.001 0.000 2.097 426 K HA -0.065 4.256 4.320 0.002 0.000 0.206 426 K C 1.813 178.421 176.600 0.014 0.000 1.049 426 K CA 1.462 57.748 56.287 -0.002 0.000 0.933 426 K CB -0.377 32.118 32.500 -0.008 0.000 0.717 426 K HN 0.533 nan 8.250 nan 0.000 0.442 427 I N 1.093 121.714 120.570 0.084 0.000 2.179 427 I HA -0.298 3.873 4.170 0.002 0.000 0.242 427 I C 2.291 178.329 176.117 -0.132 0.000 1.088 427 I CA 1.272 62.569 61.300 -0.005 0.000 1.357 427 I CB -0.242 37.838 38.000 0.134 0.000 1.051 427 I HN 0.113 nan 8.210 nan 0.000 0.409 428 I N 0.362 120.895 120.570 -0.062 0.000 2.163 428 I HA -0.293 3.878 4.170 0.002 0.000 0.243 428 I C 2.591 178.640 176.117 -0.113 0.000 1.085 428 I CA 1.314 62.567 61.300 -0.079 0.000 1.347 428 I CB -0.397 37.566 38.000 -0.062 0.000 1.044 428 I HN 0.256 nan 8.210 nan 0.000 0.408 429 E N 0.668 120.802 120.200 -0.111 0.000 2.051 429 E HA -0.163 4.188 4.350 0.002 0.000 0.192 429 E C 2.322 178.820 176.600 -0.169 0.000 0.991 429 E CA 1.201 57.531 56.400 -0.117 0.000 0.799 429 E CB -0.388 29.258 29.700 -0.091 0.000 0.748 429 E HN 0.497 nan 8.360 nan 0.000 0.449 430 L N 0.347 121.414 121.223 -0.259 0.000 2.201 430 L HA -0.110 4.231 4.340 0.002 0.000 0.212 430 L C 2.398 179.006 176.870 -0.436 0.000 1.105 430 L CA 0.866 55.478 54.840 -0.380 0.000 0.775 430 L CB -0.405 41.301 42.059 -0.588 0.000 0.913 430 L HN 0.052 nan 8.230 nan 0.000 0.440 431 A N 1.136 123.717 122.820 -0.399 0.000 1.897 431 A HA -0.184 4.137 4.320 0.002 0.000 0.215 431 A C 2.378 179.915 177.584 -0.079 0.000 1.181 431 A CA 1.322 53.250 52.037 -0.182 0.000 0.620 431 A CB -0.460 18.523 19.000 -0.029 0.000 0.821 431 A HN 0.490 nan 8.150 nan 0.000 0.443 432 R N -0.018 120.426 120.500 -0.094 0.000 2.117 432 R HA -0.238 4.103 4.340 0.002 0.000 0.243 432 R C 2.192 178.433 176.300 -0.098 0.000 1.143 432 R CA 1.724 57.780 56.100 -0.073 0.000 0.968 432 R CB -0.817 29.437 30.300 -0.076 0.000 0.863 432 R HN 0.666 nan 8.270 nan 0.000 0.444 433 Q N 0.599 120.313 119.800 -0.144 0.000 1.906 433 Q HA -0.222 4.119 4.340 0.002 0.000 0.221 433 Q C 0.604 176.387 176.000 -0.362 0.000 1.021 433 Q CA 1.902 57.548 55.803 -0.262 0.000 0.880 433 Q CB -0.081 28.528 28.738 -0.215 0.000 0.966 433 Q HN 0.640 nan 8.270 nan 0.000 0.418 434 H N -1.167 117.913 119.070 0.016 0.000 2.510 434 H HA 0.375 4.932 4.556 0.002 0.000 0.266 434 H C -0.058 175.293 175.328 0.039 0.000 1.146 434 H CA 0.653 56.719 56.048 0.029 0.000 0.993 434 H CB 0.650 30.433 29.762 0.036 0.000 1.727 434 H HN 0.570 nan 8.280 nan 0.000 0.590 435 G N 0.446 109.313 108.800 0.112 0.000 2.719 435 G HA2 -0.295 3.666 3.960 0.002 0.000 0.686 435 G HA3 -0.295 3.666 3.960 0.002 0.000 0.686 435 G C 0.060 175.022 174.900 0.102 0.000 1.201 435 G CA -0.146 45.013 45.100 0.100 0.000 0.768 435 G HN 0.317 nan 8.290 nan 0.000 0.629 436 Y N 1.407 121.647 120.300 -0.099 0.000 2.163 436 Y HA -0.027 4.524 4.550 0.001 0.000 0.288 436 Y C 2.782 178.585 175.900 -0.162 0.000 1.136 436 Y CA 2.674 60.673 58.100 -0.169 0.000 1.147 436 Y CB -0.102 38.083 38.460 -0.458 0.000 0.987 436 Y HN 0.704 nan 8.280 nan 0.000 0.509 437 K N 0.078 120.319 120.400 -0.265 0.000 2.103 437 K HA -0.228 4.093 4.320 0.002 0.000 0.207 437 K C 1.763 178.269 176.600 -0.156 0.000 1.048 437 K CA 1.873 58.035 56.287 -0.209 0.000 0.930 437 K CB 0.024 32.571 32.500 0.077 0.000 0.716 437 K HN 0.188 nan 8.250 nan 0.000 0.444 438 K N 0.230 120.598 120.400 -0.054 0.000 2.031 438 K HA -0.102 4.219 4.320 0.002 0.000 0.205 438 K C 1.744 178.324 176.600 -0.033 0.000 1.049 438 K CA 1.336 57.613 56.287 -0.017 0.000 0.939 438 K CB -0.776 31.752 32.500 0.047 0.000 0.717 438 K HN 0.144 nan 8.250 nan 0.000 0.438 439 F N 1.753 121.620 119.950 -0.138 0.000 2.065 439 F HA -0.227 4.301 4.527 0.002 0.000 0.298 439 F C 1.683 177.352 175.800 -0.219 0.000 1.112 439 F CA 1.501 59.417 58.000 -0.140 0.000 1.212 439 F CB -0.246 38.679 39.000 -0.124 0.000 0.975 439 F HN -0.123 nan 8.300 nan 0.000 0.476 440 I N 0.520 120.695 120.570 -0.659 0.000 2.226 440 I HA -0.277 3.894 4.170 0.002 0.000 0.245 440 I C 2.575 178.418 176.117 -0.456 0.000 1.100 440 I CA 1.344 62.200 61.300 -0.741 0.000 1.374 440 I CB -1.415 36.161 38.000 -0.708 0.000 1.057 440 I HN 0.309 nan 8.210 nan 0.000 0.413 441 L N 0.094 121.135 121.223 -0.303 0.000 2.056 441 L HA -0.218 4.123 4.340 0.002 0.000 0.207 441 L C 2.245 179.009 176.870 -0.177 0.000 1.078 441 L CA 1.228 55.957 54.840 -0.186 0.000 0.749 441 L CB -0.601 41.392 42.059 -0.110 0.000 0.901 441 L HN 0.204 nan 8.230 nan 0.000 0.433 442 D N 0.145 120.433 120.400 -0.187 0.000 2.117 442 D HA -0.168 4.473 4.640 0.002 0.000 0.197 442 D C 2.273 178.461 176.300 -0.186 0.000 0.987 442 D CA 1.051 54.963 54.000 -0.146 0.000 0.829 442 D CB 0.041 40.785 40.800 -0.093 0.000 0.961 442 D HN 0.136 nan 8.370 nan 0.000 0.460 443 I N 0.940 121.317 120.570 -0.321 0.000 2.163 443 I HA -0.222 3.949 4.170 0.002 0.000 0.243 443 I C 2.291 178.276 176.117 -0.220 0.000 1.085 443 I CA 1.045 62.155 61.300 -0.318 0.000 1.347 443 I CB -0.891 36.780 38.000 -0.549 0.000 1.044 443 I HN -0.084 nan 8.210 nan 0.000 0.408 444 S N 0.467 116.036 115.700 -0.219 0.000 2.368 444 S HA -0.139 4.332 4.470 0.002 0.000 0.225 444 S C 2.019 176.566 174.600 -0.088 0.000 1.030 444 S CA 1.071 59.189 58.200 -0.136 0.000 0.999 444 S CB -0.196 62.928 63.200 -0.126 0.000 0.844 444 S HN 0.421 nan 8.310 nan 0.000 0.459 445 R N 0.907 121.352 120.500 -0.091 0.000 2.075 445 R HA 0.018 4.359 4.340 0.002 0.000 0.232 445 R C 2.603 178.867 176.300 -0.060 0.000 1.126 445 R CA 1.100 57.164 56.100 -0.060 0.000 0.963 445 R CB -0.258 30.008 30.300 -0.057 0.000 0.858 445 R HN 0.310 nan 8.270 nan 0.000 0.435 446 R N 0.941 121.394 120.500 -0.079 0.000 2.070 446 R HA -0.116 4.225 4.340 0.002 0.000 0.233 446 R C 2.075 178.310 176.300 -0.109 0.000 1.137 446 R CA 1.537 57.590 56.100 -0.078 0.000 0.945 446 R CB -0.273 29.983 30.300 -0.074 0.000 0.845 446 R HN 0.049 nan 8.270 nan 0.000 0.430 447 V N 0.697 120.533 119.914 -0.131 0.000 2.332 447 V HA -0.237 3.884 4.120 0.002 0.000 0.248 447 V C 2.329 178.328 176.094 -0.157 0.000 1.055 447 V CA 2.174 64.348 62.300 -0.209 0.000 1.038 447 V CB -0.331 31.413 31.823 -0.133 0.000 0.651 447 V HN 0.408 nan 8.190 nan 0.000 0.450 448 S N -0.781 114.913 115.700 -0.009 0.000 2.368 448 S HA -0.257 4.214 4.470 0.002 0.000 0.224 448 S C 1.988 176.618 174.600 0.051 0.000 1.029 448 S CA 1.633 59.885 58.200 0.086 0.000 0.988 448 S CB -0.313 62.913 63.200 0.044 0.000 0.838 448 S HN 0.583 nan 8.310 nan 0.000 0.462 449 Q N 1.685 121.481 119.800 -0.006 0.000 2.119 449 Q HA -0.048 4.293 4.340 0.002 0.000 0.201 449 Q C 2.098 178.096 176.000 -0.003 0.000 0.972 449 Q CA 1.548 57.352 55.803 0.001 0.000 0.847 449 Q CB -0.465 28.267 28.738 -0.010 0.000 0.903 449 Q HN 0.650 nan 8.270 nan 0.000 0.433 450 Q N -1.147 118.606 119.800 -0.079 0.000 2.061 450 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 450 Q C 1.531 177.503 176.000 -0.046 0.000 0.984 450 Q CA 1.735 57.473 55.803 -0.108 0.000 0.846 450 Q CB -0.202 28.377 28.738 -0.265 0.000 0.902 450 Q HN 0.427 nan 8.270 nan 0.000 0.421 451 F N 0.600 120.536 119.950 -0.023 0.000 2.134 451 F HA -0.120 4.408 4.527 0.002 0.000 0.299 451 F C 2.446 178.281 175.800 0.057 0.000 1.097 451 F CA 1.315 59.285 58.000 -0.051 0.000 1.264 451 F CB -0.314 38.594 39.000 -0.152 0.000 1.001 451 F HN 0.063 nan 8.300 nan 0.000 0.479 452 R N -0.751 119.870 120.500 0.203 0.000 2.115 452 R HA -0.060 4.281 4.340 0.002 0.000 0.230 452 R C 2.128 178.501 176.300 0.121 0.000 1.111 452 R CA 1.387 57.563 56.100 0.127 0.000 0.976 452 R CB -0.506 29.834 30.300 0.067 0.000 0.870 452 R HN 0.141 nan 8.270 nan 0.000 0.445 453 S N -0.227 115.550 115.700 0.128 0.000 2.496 453 S HA -0.039 4.432 4.470 0.002 0.000 0.224 453 S C 0.092 174.792 174.600 0.166 0.000 0.996 453 S CA -0.131 58.135 58.200 0.110 0.000 0.927 453 S CB -0.112 63.136 63.200 0.080 0.000 0.774 453 S HN 0.245 nan 8.310 nan 0.000 0.524 454 Y N 3.469 123.838 120.300 0.115 0.000 2.610 454 Y HA 0.141 4.692 4.550 0.002 0.000 0.332 454 Y C 0.423 176.400 175.900 0.127 0.000 1.201 454 Y CA -0.965 57.230 58.100 0.160 0.000 1.465 454 Y CB 0.231 38.878 38.460 0.311 0.000 1.283 454 Y HN -0.035 nan 8.280 nan 0.000 0.563 455 E N 6.007 125.868 120.200 -0.565 0.000 1.802 455 E HA 0.181 4.532 4.350 0.002 0.000 0.265 455 E C -1.354 174.750 176.600 -0.827 0.000 1.168 455 E CA -0.340 55.759 56.400 -0.502 0.000 1.033 455 E CB -0.583 28.934 29.700 -0.305 0.000 1.095 455 E HN 0.587 nan 8.360 nan 0.000 0.436 456 L N 5.838 126.767 121.223 -0.490 0.000 2.462 456 L HA 0.271 4.612 4.340 0.002 0.000 0.272 456 L C -2.213 174.582 176.870 -0.124 0.000 1.166 456 L CA -1.544 53.176 54.840 -0.200 0.000 0.880 456 L CB 0.211 42.338 42.059 0.112 0.000 1.142 456 L HN 0.412 nan 8.230 nan 0.000 0.473 457 P HA 0.115 nan 4.420 nan 0.000 0.269 457 P C 0.114 177.404 177.300 -0.016 0.000 1.209 457 P CA 0.047 63.118 63.100 -0.049 0.000 0.776 457 P CB 0.741 32.429 31.700 -0.021 0.000 0.876 458 A N 3.352 126.162 122.820 -0.017 0.000 1.948 458 A HA -0.236 4.085 4.320 0.002 0.000 0.220 458 A C 2.123 179.704 177.584 -0.004 0.000 1.177 458 A CA 2.348 54.382 52.037 -0.004 0.000 0.636 458 A CB -1.639 17.357 19.000 -0.007 0.000 0.815 458 A HN 0.575 nan 8.150 nan 0.000 0.449 459 A N -0.348 122.466 122.820 -0.009 0.000 1.933 459 A HA -0.046 4.275 4.320 0.002 0.000 0.218 459 A C 1.997 179.567 177.584 -0.022 0.000 1.175 459 A CA 1.607 53.637 52.037 -0.013 0.000 0.628 459 A CB -0.414 18.581 19.000 -0.009 0.000 0.814 459 A HN 0.430 nan 8.150 nan 0.000 0.444 460 I N -0.272 120.288 120.570 -0.016 0.000 2.286 460 I HA -0.133 4.038 4.170 0.002 0.000 0.245 460 I C 2.512 178.578 176.117 -0.086 0.000 1.104 460 I CA 0.961 62.241 61.300 -0.032 0.000 1.397 460 I CB -1.328 36.683 38.000 0.017 0.000 1.072 460 I HN 0.127 nan 8.210 nan 0.000 0.417 461 V N 1.645 121.539 119.914 -0.034 0.000 2.287 461 V HA -0.289 3.832 4.120 0.002 0.000 0.248 461 V C 2.891 178.944 176.094 -0.069 0.000 1.053 461 V CA 1.934 64.222 62.300 -0.020 0.000 1.027 461 V CB -1.209 30.665 31.823 0.084 0.000 0.646 461 V HN 0.451 nan 8.190 nan 0.000 0.447 462 A N -0.105 122.693 122.820 -0.037 0.000 1.917 462 A HA -0.327 3.994 4.320 0.002 0.000 0.219 462 A C 2.261 179.802 177.584 -0.072 0.000 1.182 462 A CA 2.550 54.567 52.037 -0.034 0.000 0.633 462 A CB -0.537 18.451 19.000 -0.020 0.000 0.819 462 A HN 0.520 nan 8.150 nan 0.000 0.448 463 K N -0.289 120.052 120.400 -0.097 0.000 2.026 463 K HA 0.004 4.325 4.320 0.002 0.000 0.208 463 K C 1.807 178.298 176.600 -0.182 0.000 1.048 463 K CA 1.404 57.625 56.287 -0.110 0.000 0.929 463 K CB -0.398 32.044 32.500 -0.097 0.000 0.713 463 K HN 0.465 nan 8.250 nan 0.000 0.439 464 L N 0.352 121.371 121.223 -0.339 0.000 2.093 464 L HA -0.135 4.206 4.340 0.002 0.000 0.208 464 L C 2.287 178.882 176.870 -0.459 0.000 1.085 464 L CA 1.267 55.747 54.840 -0.600 0.000 0.755 464 L CB -0.288 40.985 42.059 -1.311 0.000 0.904 464 L HN 0.148 nan 8.230 nan 0.000 0.435 465 K N -0.351 119.895 120.400 -0.257 0.000 2.097 465 K HA -0.191 4.130 4.320 0.002 0.000 0.205 465 K C 1.760 178.364 176.600 0.006 0.000 1.050 465 K CA 1.343 57.646 56.287 0.026 0.000 0.938 465 K CB -0.127 32.430 32.500 0.096 0.000 0.718 465 K HN 0.157 nan 8.250 nan 0.000 0.442 466 D N 1.059 121.438 120.400 -0.034 0.000 2.097 466 D HA -0.203 4.438 4.640 0.002 0.000 0.195 466 D C 1.949 178.240 176.300 -0.015 0.000 0.989 466 D CA 1.233 55.222 54.000 -0.018 0.000 0.827 466 D CB 0.057 40.840 40.800 -0.027 0.000 0.966 466 D HN 0.168 nan 8.370 nan 0.000 0.456 467 Q N -0.173 119.603 119.800 -0.041 0.000 2.061 467 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 467 Q C 2.033 178.044 176.000 0.019 0.000 0.984 467 Q CA 1.981 57.771 55.803 -0.023 0.000 0.846 467 Q CB -0.212 28.494 28.738 -0.054 0.000 0.902 467 Q HN 0.274 nan 8.270 nan 0.000 0.421 468 A N 0.483 123.327 122.820 0.040 0.000 1.858 468 A HA -0.135 4.186 4.320 0.002 0.000 0.216 468 A C 2.326 179.955 177.584 0.075 0.000 1.190 468 A CA 1.765 53.858 52.037 0.094 0.000 0.617 468 A CB -1.571 17.527 19.000 0.164 0.000 0.827 468 A HN 0.623 nan 8.150 nan 0.000 0.443 469 G N -0.935 107.899 108.800 0.058 0.000 2.476 469 G HA2 -0.329 3.632 3.960 0.002 0.000 0.218 469 G HA3 -0.329 3.632 3.960 0.002 0.000 0.218 469 G C 1.629 176.551 174.900 0.037 0.000 1.164 469 G CA 1.513 46.639 45.100 0.044 0.000 0.768 469 G HN 0.563 nan 8.290 nan 0.000 0.560 470 Q N 1.531 121.347 119.800 0.028 0.000 2.124 470 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 470 Q C 2.704 178.721 176.000 0.028 0.000 0.977 470 Q CA 2.090 57.906 55.803 0.021 0.000 0.850 470 Q CB -0.532 28.213 28.738 0.010 0.000 0.901 470 Q HN 0.537 nan 8.270 nan 0.000 0.429 471 S N -1.462 114.266 115.700 0.048 0.000 2.382 471 S HA -0.117 4.354 4.470 0.002 0.000 0.228 471 S C 1.949 176.590 174.600 0.068 0.000 1.027 471 S CA 1.234 59.473 58.200 0.066 0.000 0.991 471 S CB -0.770 62.495 63.200 0.107 0.000 0.823 471 S HN 0.198 nan 8.310 nan 0.000 0.469 472 V N 2.581 122.542 119.914 0.079 0.000 2.295 472 V HA -0.096 4.025 4.120 0.002 0.000 0.246 472 V C 3.184 179.291 176.094 0.021 0.000 1.049 472 V CA 1.690 64.035 62.300 0.075 0.000 1.024 472 V CB -1.542 30.327 31.823 0.075 0.000 0.648 472 V HN 0.677 nan 8.190 nan 0.000 0.447 473 A N -0.002 122.827 122.820 0.015 0.000 1.902 473 A HA -0.097 4.224 4.320 0.002 0.000 0.217 473 A C 2.422 179.996 177.584 -0.016 0.000 1.181 473 A CA 2.054 54.092 52.037 0.001 0.000 0.623 473 A CB -0.795 18.207 19.000 0.004 0.000 0.818 473 A HN 0.566 nan 8.150 nan 0.000 0.443 474 A N -0.583 122.227 122.820 -0.016 0.000 1.902 474 A HA -0.182 4.139 4.320 0.002 0.000 0.217 474 A C 2.080 179.625 177.584 -0.065 0.000 1.181 474 A CA 1.803 53.823 52.037 -0.028 0.000 0.623 474 A CB -0.444 18.547 19.000 -0.014 0.000 0.818 474 A HN 0.528 nan 8.150 nan 0.000 0.443 475 E N 0.478 120.610 120.200 -0.114 0.000 2.150 475 E HA -0.175 4.176 4.350 0.002 0.000 0.193 475 E C 1.819 178.326 176.600 -0.154 0.000 0.985 475 E CA 1.298 57.562 56.400 -0.225 0.000 0.814 475 E CB -0.162 29.193 29.700 -0.574 0.000 0.752 475 E HN 0.670 nan 8.360 nan 0.000 0.466 476 K N 0.443 120.787 120.400 -0.093 0.000 2.097 476 K HA -0.156 4.165 4.320 0.002 0.000 0.205 476 K C 2.235 178.808 176.600 -0.045 0.000 1.050 476 K CA 1.336 57.590 56.287 -0.055 0.000 0.938 476 K CB -0.120 32.364 32.500 -0.027 0.000 0.718 476 K HN 0.160 nan 8.250 nan 0.000 0.442 477 E N 1.316 121.492 120.200 -0.041 0.000 2.077 477 E HA -0.182 4.169 4.350 0.002 0.000 0.193 477 E C 1.972 178.550 176.600 -0.036 0.000 0.989 477 E CA 0.838 57.219 56.400 -0.030 0.000 0.800 477 E CB 0.008 29.695 29.700 -0.023 0.000 0.746 477 E HN 0.202 nan 8.360 nan 0.000 0.452 478 L N 0.277 121.469 121.223 -0.052 0.000 2.012 478 L HA -0.203 4.138 4.340 0.002 0.000 0.210 478 L C 2.570 179.403 176.870 -0.061 0.000 1.073 478 L CA 0.931 55.737 54.840 -0.057 0.000 0.748 478 L CB -0.419 41.593 42.059 -0.078 0.000 0.891 478 L HN 0.133 nan 8.230 nan 0.000 0.431 479 V N 0.039 119.913 119.914 -0.066 0.000 2.332 479 V HA -0.313 3.808 4.120 0.002 0.000 0.248 479 V C 2.711 178.783 176.094 -0.037 0.000 1.055 479 V CA 1.902 64.169 62.300 -0.055 0.000 1.038 479 V CB -0.863 30.931 31.823 -0.048 0.000 0.651 479 V HN 0.502 nan 8.190 nan 0.000 0.450 480 A N 0.081 122.883 122.820 -0.030 0.000 1.930 480 A HA -0.222 4.099 4.320 0.002 0.000 0.217 480 A C 2.023 179.599 177.584 -0.014 0.000 1.175 480 A CA 2.064 54.090 52.037 -0.019 0.000 0.627 480 A CB -0.703 18.288 19.000 -0.015 0.000 0.815 480 A HN 0.580 nan 8.150 nan 0.000 0.443 481 N N 0.430 119.121 118.700 -0.016 0.000 2.494 481 N HA -0.037 4.704 4.740 0.002 0.000 0.182 481 N C -0.593 174.915 175.510 -0.003 0.000 1.076 481 N CA 0.196 53.242 53.050 -0.007 0.000 0.908 481 N CB -0.168 38.316 38.487 -0.005 0.000 0.967 481 N HN 0.258 nan 8.380 nan 0.000 0.449 482 D N 0.184 120.575 120.400 -0.015 0.000 2.450 482 D HA 0.009 4.650 4.640 0.002 0.000 0.247 482 D C 0.829 177.132 176.300 0.003 0.000 1.162 482 D CA 0.423 54.416 54.000 -0.013 0.000 0.879 482 D CB 1.188 41.960 40.800 -0.045 0.000 1.163 482 D HN 0.197 nan 8.370 nan 0.000 0.472 483 K N 1.693 122.106 120.400 0.022 0.000 2.344 483 K HA 0.215 4.536 4.320 0.002 0.000 0.200 483 K C 0.901 177.519 176.600 0.031 0.000 1.132 483 K CA 0.106 56.407 56.287 0.023 0.000 0.935 483 K CB 0.024 32.540 32.500 0.026 0.000 1.089 483 K HN 0.519 nan 8.250 nan 0.000 0.496 484 I N -0.065 120.535 120.570 0.050 0.000 2.834 484 I HA 0.332 4.503 4.170 0.002 0.000 0.305 484 I C 0.390 176.543 176.117 0.059 0.000 1.008 484 I CA -1.109 60.229 61.300 0.063 0.000 1.273 484 I CB 1.416 39.472 38.000 0.094 0.000 1.432 484 I HN 0.056 nan 8.210 nan 0.000 0.557 485 S N 3.412 119.150 115.700 0.064 0.000 2.614 485 S HA 0.119 4.590 4.470 0.002 0.000 0.265 485 S C 0.823 175.476 174.600 0.087 0.000 1.303 485 S CA -0.623 57.613 58.200 0.060 0.000 1.000 485 S CB 1.407 64.645 63.200 0.063 0.000 0.935 485 S HN 0.796 nan 8.310 nan 0.000 0.551 486 L N 0.935 122.196 121.223 0.063 0.000 2.042 486 L HA -0.052 4.289 4.340 0.002 0.000 0.210 486 L C 2.011 178.966 176.870 0.142 0.000 1.076 486 L CA 2.505 57.390 54.840 0.075 0.000 0.749 486 L CB -1.294 40.789 42.059 0.039 0.000 0.893 486 L HN 0.980 nan 8.230 nan 0.000 0.432 487 D N -0.714 119.765 120.400 0.132 0.000 2.104 487 D HA -0.234 4.407 4.640 0.002 0.000 0.194 487 D C 2.011 178.395 176.300 0.140 0.000 0.994 487 D CA 1.710 55.797 54.000 0.146 0.000 0.830 487 D CB -0.013 40.873 40.800 0.144 0.000 0.959 487 D HN 0.568 nan 8.370 nan 0.000 0.452 488 E N -1.252 119.025 120.200 0.128 0.000 2.077 488 E HA -0.198 4.153 4.350 0.002 0.000 0.193 488 E C 1.841 178.516 176.600 0.125 0.000 0.989 488 E CA 0.729 57.197 56.400 0.112 0.000 0.800 488 E CB -0.262 29.495 29.700 0.095 0.000 0.746 488 E HN 0.461 nan 8.360 nan 0.000 0.452 489 Y N 1.150 121.464 120.300 0.023 0.000 2.181 489 Y HA -0.211 4.340 4.550 0.002 0.000 0.288 489 Y C 1.918 177.815 175.900 -0.004 0.000 1.146 489 Y CA 1.429 59.533 58.100 0.007 0.000 1.164 489 Y CB -0.000 38.455 38.460 -0.008 0.000 0.982 489 Y HN -0.037 nan 8.280 nan 0.000 0.515 490 I N 0.038 120.688 120.570 0.133 0.000 2.202 490 I HA -0.335 3.836 4.170 0.002 0.000 0.242 490 I C 1.895 178.017 176.117 0.008 0.000 1.091 490 I CA 1.307 62.607 61.300 0.001 0.000 1.368 490 I CB -0.505 37.544 38.000 0.083 0.000 1.058 490 I HN 0.258 nan 8.210 nan 0.000 0.410 491 N N 1.083 119.851 118.700 0.114 0.000 2.104 491 N HA -0.163 4.578 4.740 0.002 0.000 0.190 491 N C 1.911 177.469 175.510 0.081 0.000 1.024 491 N CA 1.282 54.429 53.050 0.161 0.000 0.853 491 N CB -0.364 38.197 38.487 0.124 0.000 1.008 491 N HN 0.333 nan 8.380 nan 0.000 0.424 492 R N -0.379 120.114 120.500 -0.012 0.000 2.081 492 R HA -0.132 4.209 4.340 0.002 0.000 0.235 492 R C 2.064 178.288 176.300 -0.128 0.000 1.131 492 R CA 1.062 57.115 56.100 -0.077 0.000 0.960 492 R CB -0.512 29.708 30.300 -0.132 0.000 0.856 492 R HN 0.330 nan 8.270 nan 0.000 0.436 493 Y N 0.471 120.564 120.300 -0.344 0.000 2.053 493 Y HA -0.363 4.188 4.550 0.002 0.000 0.277 493 Y C 1.834 177.562 175.900 -0.286 0.000 1.159 493 Y CA 1.835 59.690 58.100 -0.408 0.000 1.125 493 Y CB -0.390 37.717 38.460 -0.588 0.000 0.969 493 Y HN 0.014 nan 8.280 nan 0.000 0.492 494 Y N -0.068 120.304 120.300 0.120 0.000 2.293 494 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 494 Y C 2.398 178.254 175.900 -0.074 0.000 1.137 494 Y CA 1.563 59.678 58.100 0.025 0.000 1.202 494 Y CB -0.685 37.828 38.460 0.090 0.000 0.990 494 Y HN 0.061 nan 8.280 nan 0.000 0.537 495 K N 0.849 121.296 120.400 0.079 0.000 2.211 495 K HA -0.113 4.208 4.320 0.002 0.000 0.203 495 K C 2.097 178.662 176.600 -0.059 0.000 1.050 495 K CA 1.241 57.534 56.287 0.011 0.000 0.945 495 K CB -0.431 32.074 32.500 0.009 0.000 0.732 495 K HN 0.301 nan 8.250 nan 0.000 0.451 496 S N -0.581 115.048 115.700 -0.118 0.000 2.419 496 S HA -0.157 4.314 4.470 0.002 0.000 0.235 496 S C 1.747 176.250 174.600 -0.162 0.000 1.019 496 S CA 1.356 59.462 58.200 -0.156 0.000 0.982 496 S CB -0.636 62.428 63.200 -0.227 0.000 0.789 496 S HN 0.368 nan 8.310 nan 0.000 0.490 497 S N 1.000 116.601 115.700 -0.165 0.000 2.593 497 S HA 0.238 4.709 4.470 0.002 0.000 0.217 497 S C 1.441 175.943 174.600 -0.162 0.000 0.966 497 S CA -0.274 57.816 58.200 -0.183 0.000 0.914 497 S CB -0.262 62.833 63.200 -0.175 0.000 0.776 497 S HN 0.526 nan 8.310 nan 0.000 0.523 498 K N 1.034 121.366 120.400 -0.114 0.000 2.217 498 K HA 0.044 4.365 4.320 0.002 0.000 0.202 498 K C 2.009 178.543 176.600 -0.109 0.000 1.051 498 K CA 1.087 57.316 56.287 -0.096 0.000 0.952 498 K CB -0.313 32.151 32.500 -0.060 0.000 0.736 498 K HN 0.547 nan 8.250 nan 0.000 0.453 499 G N 0.636 109.366 108.800 -0.116 0.000 2.796 499 G HA2 -0.118 3.843 3.960 0.002 0.000 0.210 499 G HA3 -0.118 3.843 3.960 0.002 0.000 0.210 499 G C 1.234 176.042 174.900 -0.154 0.000 1.146 499 G CA 0.213 45.250 45.100 -0.105 0.000 0.779 499 G HN 0.445 nan 8.290 nan 0.000 0.535 500 c N -0.413 118.038 118.600 -0.247 0.000 2.492 500 c HA 0.776 5.347 4.570 0.002 0.000 0.317 500 c C 0.377 173.931 174.090 -0.893 0.000 1.347 500 c CA -1.429 54.631 56.329 -0.449 0.000 1.759 500 c CB -2.438 39.887 42.510 -0.308 0.000 2.127 500 c HN 0.282 nan 8.230 nan 0.000 0.579 501 C N 0.000 118.973 119.300 -0.544 0.000 2.653 501 C HA 0.000 4.461 4.460 0.002 0.000 0.325 501 C CA 0.000 58.757 59.018 -0.435 0.000 1.963 501 C CB 0.000 27.517 27.740 -0.372 0.000 2.134 501 C HN 0.000 nan 8.230 nan 0.000 0.568