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 1x0r_1_F DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.228 177.300 -0.120 0.000 1.155 2 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 3 G N -0.149 108.562 108.800 -0.148 0.000 2.706 3 G HA2 0.534 4.494 3.960 -0.001 0.000 0.297 3 G HA3 0.534 4.494 3.960 -0.001 0.000 0.297 3 G C -1.329 173.500 174.900 -0.118 0.000 1.403 3 G CA -0.319 44.680 45.100 -0.168 0.000 0.954 3 G HN 0.049 nan 8.290 nan 0.000 0.500 4 S N 0.369 116.025 115.700 -0.074 0.000 2.525 4 S HA 0.805 5.275 4.470 -0.001 0.000 0.290 4 S C 0.065 174.664 174.600 -0.002 0.000 1.152 4 S CA -0.704 57.473 58.200 -0.037 0.000 1.072 4 S CB 0.475 63.659 63.200 -0.027 0.000 1.027 4 S HN 0.980 nan 8.310 nan 0.000 0.500 5 I N 0.764 121.355 120.570 0.035 0.000 3.042 5 I HA 0.712 4.881 4.170 -0.001 0.000 0.310 5 I C -2.873 173.315 176.117 0.118 0.000 1.117 5 I CA -2.978 58.396 61.300 0.123 0.000 1.003 5 I CB 1.507 39.623 38.000 0.194 0.000 1.228 5 I HN 0.369 nan 8.210 nan 0.000 0.443 6 P HA 0.476 nan 4.420 nan 0.000 0.274 6 P C -1.141 176.258 177.300 0.166 0.000 1.246 6 P CA -0.286 62.871 63.100 0.096 0.000 0.795 6 P CB 0.646 32.383 31.700 0.062 0.000 1.006 7 L N 0.367 121.656 121.223 0.111 0.000 2.323 7 L HA 0.494 4.834 4.340 -0.001 0.000 0.265 7 L C 0.395 177.323 176.870 0.096 0.000 1.012 7 L CA -1.229 53.674 54.840 0.105 0.000 0.820 7 L CB 1.160 43.258 42.059 0.064 0.000 1.334 7 L HN 0.238 nan 8.230 nan 0.000 0.427 8 I N 1.431 122.049 120.570 0.079 0.000 2.815 8 I HA 0.065 4.234 4.170 -0.001 0.000 0.291 8 I C 1.298 177.438 176.117 0.039 0.000 1.209 8 I CA 1.498 62.832 61.300 0.058 0.000 1.431 8 I CB 0.479 38.501 38.000 0.037 0.000 1.351 8 I HN 0.964 nan 8.210 nan 0.000 0.585 9 G N 3.995 112.812 108.800 0.027 0.000 2.234 9 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.235 9 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.235 9 G C 0.125 175.035 174.900 0.016 0.000 0.997 9 G CA -0.349 44.759 45.100 0.014 0.000 0.623 9 G HN 0.620 nan 8.290 nan 0.000 0.514 10 E N 0.366 120.584 120.200 0.031 0.000 2.250 10 E HA 0.514 4.863 4.350 -0.001 0.000 0.269 10 E C 0.472 177.095 176.600 0.039 0.000 1.018 10 E CA -0.931 55.486 56.400 0.028 0.000 0.873 10 E CB 1.028 30.745 29.700 0.028 0.000 1.134 10 E HN 0.181 nan 8.360 nan 0.000 0.403 11 R N 1.633 122.154 120.500 0.035 0.000 2.543 11 R HA 0.066 4.406 4.340 -0.001 0.000 0.277 11 R C -0.473 175.884 176.300 0.095 0.000 1.074 11 R CA -0.158 55.980 56.100 0.064 0.000 1.076 11 R CB 0.290 30.620 30.300 0.050 0.000 0.993 11 R HN 0.409 nan 8.270 nan 0.000 0.459 12 F N 5.759 125.713 119.950 0.006 0.000 2.572 12 F HA 0.126 4.652 4.527 -0.001 0.000 0.370 12 F C -1.588 174.221 175.800 0.015 0.000 1.103 12 F CA -1.643 56.362 58.000 0.008 0.000 1.286 12 F CB 0.460 39.505 39.000 0.075 0.000 1.105 12 F HN 0.433 nan 8.300 nan 0.000 0.583 13 P HA -0.082 nan 4.420 nan 0.000 0.257 13 P C -0.351 176.905 177.300 -0.073 0.000 1.189 13 P CA 0.374 63.306 63.100 -0.280 0.000 0.780 13 P CB 0.203 31.640 31.700 -0.438 0.000 0.772 17 V N -0.987 118.913 119.914 -0.023 0.000 2.925 17 V HA 0.696 4.816 4.120 -0.001 0.000 0.311 17 V C -0.288 175.786 176.094 -0.032 0.000 1.104 17 V CA -0.748 61.543 62.300 -0.016 0.000 0.954 17 V CB 1.930 33.751 31.823 -0.003 0.000 1.022 17 V HN 0.597 nan 8.190 nan 0.000 0.427 18 T N 3.478 118.018 114.554 -0.024 0.000 2.749 18 T HA 0.623 4.973 4.350 -0.001 0.000 0.295 18 T C 0.326 175.013 174.700 -0.022 0.000 0.936 18 T CA 0.333 62.414 62.100 -0.031 0.000 1.060 18 T CB 0.706 69.552 68.868 -0.037 0.000 0.904 18 T HN 1.263 nan 8.240 nan 0.000 0.500 19 T N -0.884 113.654 114.554 -0.026 0.000 2.926 19 T HA 0.387 4.737 4.350 -0.001 0.000 0.289 19 T C 0.614 175.320 174.700 0.010 0.000 1.054 19 T CA -0.939 61.159 62.100 -0.003 0.000 1.015 19 T CB 1.472 70.307 68.868 -0.054 0.000 1.167 19 T HN 0.421 nan 8.240 nan 0.000 0.526 20 D N -1.091 119.338 120.400 0.048 0.000 2.358 20 D HA -0.052 4.587 4.640 -0.001 0.000 0.241 20 D C 0.802 177.204 176.300 0.171 0.000 1.094 20 D CA 0.611 54.649 54.000 0.064 0.000 0.907 20 D CB -0.682 40.183 40.800 0.108 0.000 0.893 20 D HN 0.865 nan 8.370 nan 0.000 0.528 21 H N -1.270 117.789 119.070 -0.019 0.000 2.893 21 H HA 0.452 5.008 4.556 -0.001 0.000 0.270 21 H C 0.859 176.163 175.328 -0.039 0.000 1.095 21 H CA -0.311 55.723 56.048 -0.024 0.000 1.186 21 H CB 1.142 30.895 29.762 -0.015 0.000 1.562 21 H HN 0.294 nan 8.280 nan 0.000 0.536 22 G N 0.575 109.415 108.800 0.067 0.000 2.353 22 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.615 22 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.615 22 G C -1.254 173.628 174.900 -0.030 0.000 1.280 22 G CA -0.792 44.313 45.100 0.008 0.000 1.000 22 G HN 0.037 nan 8.290 nan 0.000 0.516 23 V N 0.748 120.637 119.914 -0.042 0.000 2.583 23 V HA 0.600 4.719 4.120 -0.001 0.000 0.287 23 V C 0.839 176.867 176.094 -0.111 0.000 1.051 23 V CA 0.752 63.016 62.300 -0.061 0.000 1.010 23 V CB 0.752 32.553 31.823 -0.037 0.000 0.988 23 V HN 1.221 nan 8.190 nan 0.000 0.478 24 I N 2.080 122.560 120.570 -0.150 0.000 2.865 24 I HA 0.769 4.938 4.170 -0.001 0.000 0.302 24 I C -0.787 175.235 176.117 -0.158 0.000 1.140 24 I CA -1.180 59.976 61.300 -0.239 0.000 1.021 24 I CB 2.098 39.771 38.000 -0.545 0.000 1.233 24 I HN 0.466 nan 8.210 nan 0.000 0.427 25 K N 5.155 125.478 120.400 -0.128 0.000 2.183 25 K HA 0.747 5.067 4.320 -0.001 0.000 0.274 25 K C -1.776 174.788 176.600 -0.060 0.000 1.009 25 K CA -0.251 56.002 56.287 -0.056 0.000 0.888 25 K CB 1.101 33.590 32.500 -0.018 0.000 1.078 25 K HN 0.807 nan 8.250 nan 0.000 0.459 26 L N 6.177 127.407 121.223 0.012 0.000 2.341 26 L HA 0.538 4.877 4.340 -0.001 0.000 0.267 26 L C -1.675 175.315 176.870 0.199 0.000 1.009 26 L CA -2.232 52.629 54.840 0.035 0.000 0.819 26 L CB 2.373 44.479 42.059 0.077 0.000 1.323 26 L HN 0.672 nan 8.230 nan 0.000 0.425 27 P HA 0.006 nan 4.420 nan 0.000 0.240 27 P C 0.278 177.649 177.300 0.118 0.000 1.190 27 P CA 0.345 63.578 63.100 0.223 0.000 0.781 27 P CB 0.347 32.281 31.700 0.389 0.000 0.931 28 D N 0.058 120.500 120.400 0.071 0.000 2.170 28 D HA -0.247 4.393 4.640 -0.001 0.000 0.193 28 D C 1.853 178.128 176.300 -0.041 0.000 1.004 28 D CA 1.523 55.538 54.000 0.024 0.000 0.860 28 D CB -1.370 39.439 40.800 0.015 0.000 0.931 28 D HN 0.341 nan 8.370 nan 0.000 0.448 29 H N -1.235 117.679 119.070 -0.260 0.000 2.390 29 H HA -0.171 4.385 4.556 -0.001 0.000 0.298 29 H C 1.521 176.533 175.328 -0.527 0.000 1.106 29 H CA 1.709 57.485 56.048 -0.454 0.000 1.297 29 H CB -0.157 29.153 29.762 -0.754 0.000 1.375 29 H HN 0.333 nan 8.280 nan 0.000 0.509 30 Y N -1.983 118.299 120.300 -0.031 0.000 2.343 30 Y HA -0.003 4.547 4.550 -0.001 0.000 0.294 30 Y C 2.641 178.558 175.900 0.028 0.000 1.122 30 Y CA 0.564 58.654 58.100 -0.017 0.000 1.173 30 Y CB -0.046 38.439 38.460 0.042 0.000 1.077 30 Y HN 0.002 nan 8.280 nan 0.000 0.542 31 V N -0.480 119.534 119.914 0.168 0.000 2.332 31 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 31 V C 2.170 178.291 176.094 0.046 0.000 1.055 31 V CA 2.319 64.683 62.300 0.107 0.000 1.038 31 V CB -0.802 31.074 31.823 0.088 0.000 0.651 31 V HN 0.361 nan 8.190 nan 0.000 0.450 32 S N -0.590 115.106 115.700 -0.007 0.000 2.400 32 S HA -0.252 4.217 4.470 -0.001 0.000 0.232 32 S C 1.759 176.339 174.600 -0.034 0.000 1.025 32 S CA 1.372 59.551 58.200 -0.035 0.000 0.993 32 S CB -0.295 62.853 63.200 -0.087 0.000 0.808 32 S HN 0.728 nan 8.310 nan 0.000 0.478 33 Q N -0.156 119.623 119.800 -0.036 0.000 2.360 33 Q HA 0.285 4.625 4.340 -0.001 0.000 0.202 33 Q C 1.226 177.263 176.000 0.063 0.000 0.915 33 Q CA 0.285 56.085 55.803 -0.005 0.000 0.943 33 Q CB 0.309 29.033 28.738 -0.023 0.000 1.064 33 Q HN 0.567 nan 8.270 nan 0.000 0.511 34 G N 1.595 110.446 108.800 0.084 0.000 2.153 34 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 34 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 34 G C -0.125 174.889 174.900 0.191 0.000 0.994 34 G CA 0.213 45.383 45.100 0.117 0.000 0.698 34 G HN 0.208 nan 8.290 nan 0.000 0.521 35 K N -1.051 119.485 120.400 0.227 0.000 2.156 35 K HA 0.545 4.864 4.320 -0.001 0.000 0.250 35 K C -0.137 176.692 176.600 0.382 0.000 0.955 35 K CA -0.959 55.517 56.287 0.314 0.000 0.855 35 K CB 1.007 33.693 32.500 0.310 0.000 1.101 35 K HN 0.106 nan 8.250 nan 0.000 0.434 36 W N 2.434 123.793 121.300 0.098 0.000 2.253 36 W HA 0.349 5.009 4.660 -0.001 0.000 0.348 36 W C 0.007 176.549 176.519 0.040 0.000 1.229 36 W CA -0.261 57.114 57.345 0.051 0.000 1.335 36 W CB 0.204 29.659 29.460 -0.008 0.000 1.165 36 W HN 0.424 nan 8.180 nan 0.000 0.631 37 F N -1.183 118.739 119.950 -0.047 0.000 2.613 37 F HA 0.765 5.292 4.527 -0.001 0.000 0.310 37 F C -1.385 174.296 175.800 -0.197 0.000 1.085 37 F CA -1.702 56.107 58.000 -0.318 0.000 0.945 37 F CB 0.702 39.154 39.000 -0.914 0.000 1.298 37 F HN -0.076 nan 8.300 nan 0.000 0.455 38 V N 3.822 123.661 119.914 -0.126 0.000 2.347 38 V HA 0.391 4.510 4.120 -0.001 0.000 0.280 38 V C -0.740 175.330 176.094 -0.040 0.000 1.021 38 V CA -0.543 61.665 62.300 -0.154 0.000 0.847 38 V CB 1.110 32.772 31.823 -0.269 0.000 0.990 38 V HN 0.719 nan 8.190 nan 0.000 0.444 39 L N 7.999 129.269 121.223 0.078 0.000 2.282 39 L HA 0.754 5.094 4.340 -0.001 0.000 0.288 39 L C -0.660 176.313 176.870 0.172 0.000 1.033 39 L CA -0.240 54.675 54.840 0.125 0.000 0.807 39 L CB 0.810 43.007 42.059 0.229 0.000 1.209 39 L HN 0.562 nan 8.230 nan 0.000 0.423 40 F N 2.224 122.113 119.950 -0.102 0.000 2.588 40 F HA 0.921 5.447 4.527 -0.001 0.000 0.314 40 F C -0.367 175.476 175.800 0.073 0.000 1.069 40 F CA -0.633 57.329 58.000 -0.063 0.000 0.931 40 F CB 1.422 40.255 39.000 -0.278 0.000 1.260 40 F HN 0.569 nan 8.300 nan 0.000 0.465 41 S N 0.534 116.317 115.700 0.138 0.000 2.638 41 S HA 0.783 5.252 4.470 -0.001 0.000 0.302 41 S C -1.411 173.396 174.600 0.346 0.000 1.096 41 S CA -0.597 57.687 58.200 0.139 0.000 0.953 41 S CB 1.818 65.118 63.200 0.167 0.000 1.107 41 S HN 1.184 nan 8.310 nan 0.000 0.503 42 H N -1.565 117.621 119.070 0.195 0.000 2.961 42 H HA 0.503 5.059 4.556 -0.001 0.000 0.371 42 H C -3.004 172.412 175.328 0.147 0.000 1.190 42 H CA -1.944 54.256 56.048 0.253 0.000 1.138 42 H CB 0.701 30.723 29.762 0.434 0.000 1.816 42 H HN 0.368 nan 8.280 nan 0.000 0.551 43 P HA 0.013 nan 4.420 nan 0.000 0.216 43 P C 0.106 177.236 177.300 -0.283 0.000 1.153 43 P CA 1.842 64.900 63.100 -0.069 0.000 0.848 43 P CB 0.401 32.090 31.700 -0.019 0.000 0.787 44 A N -0.927 121.708 122.820 -0.309 0.000 2.565 44 A HA 0.380 4.699 4.320 -0.001 0.000 0.298 44 A C -1.318 175.980 177.584 -0.477 0.000 1.062 44 A CA -0.657 51.135 52.037 -0.408 0.000 0.723 44 A CB 0.467 19.125 19.000 -0.571 0.000 1.282 44 A HN -0.174 nan 8.150 nan 0.000 0.400 45 D N 0.447 120.440 120.400 -0.678 0.000 2.419 45 D HA 0.402 5.042 4.640 -0.001 0.000 0.236 45 D C 0.475 176.093 176.300 -1.137 0.000 1.165 45 D CA 0.867 53.910 54.000 -1.593 0.000 0.882 45 D CB -0.225 40.054 40.800 -0.869 0.000 1.201 45 D HN 0.573 nan 8.370 nan 0.000 0.443 46 F N -1.616 117.303 119.950 -1.718 0.000 3.091 46 F HA -0.266 4.261 4.527 -0.001 0.000 0.288 46 F C 0.516 176.032 175.800 -0.472 0.000 0.907 46 F CA 0.652 58.177 58.000 -0.791 0.000 1.028 46 F CB -1.929 36.757 39.000 -0.524 0.000 1.022 46 F HN 0.257 nan 8.300 nan 0.000 0.665 47 T N -2.889 111.506 114.554 -0.264 0.000 2.876 47 T HA 0.519 4.868 4.350 -0.001 0.000 0.289 47 T C -1.306 173.412 174.700 0.030 0.000 1.014 47 T CA -1.537 60.500 62.100 -0.105 0.000 0.986 47 T CB 2.935 71.730 68.868 -0.122 0.000 1.021 47 T HN -0.172 nan 8.240 nan 0.000 0.458 48 P HA -0.059 nan 4.420 nan 0.000 0.216 48 P C 1.620 179.019 177.300 0.164 0.000 1.153 48 P CA 0.641 63.810 63.100 0.116 0.000 0.844 48 P CB -0.072 31.675 31.700 0.077 0.000 0.787 49 V N 0.548 120.550 119.914 0.146 0.000 2.343 49 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 49 V C 2.963 179.211 176.094 0.256 0.000 1.051 49 V CA 2.053 64.454 62.300 0.169 0.000 1.036 49 V CB -1.626 30.285 31.823 0.148 0.000 0.654 49 V HN 0.174 nan 8.190 nan 0.000 0.451 50 C N -0.277 119.212 119.300 0.314 0.000 2.413 50 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 50 C C 2.950 178.318 174.990 0.631 0.000 1.265 50 C CA 1.655 60.974 59.018 0.502 0.000 1.752 50 C CB -1.357 26.674 27.740 0.485 0.000 1.998 50 C HN 0.609 nan 8.230 nan 0.000 0.489 51 T N 0.915 115.795 114.554 0.543 0.000 2.857 51 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 51 T C 1.964 176.844 174.700 0.300 0.000 1.048 51 T CA 2.065 64.421 62.100 0.426 0.000 1.139 51 T CB -0.493 68.608 68.868 0.388 0.000 0.874 51 T HN 0.834 nan 8.240 nan 0.000 0.455 52 T N 0.848 115.560 114.554 0.263 0.000 2.821 52 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 52 T C 1.735 176.530 174.700 0.158 0.000 1.046 52 T CA 1.025 63.233 62.100 0.179 0.000 1.139 52 T CB -0.300 68.648 68.868 0.134 0.000 0.871 52 T HN 0.438 nan 8.240 nan 0.000 0.454 53 E N 0.192 120.522 120.200 0.217 0.000 2.072 53 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 53 E C 1.789 178.515 176.600 0.209 0.000 0.985 53 E CA 0.931 57.419 56.400 0.146 0.000 0.801 53 E CB -0.288 29.547 29.700 0.225 0.000 0.750 53 E HN 0.490 nan 8.360 nan 0.000 0.452 54 F N 0.552 120.634 119.950 0.221 0.000 2.134 54 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 54 F C 2.314 178.207 175.800 0.156 0.000 1.097 54 F CA 0.848 58.982 58.000 0.224 0.000 1.264 54 F CB -0.482 38.421 39.000 -0.162 0.000 1.001 54 F HN -0.128 nan 8.300 nan 0.000 0.479 55 V N -1.284 118.754 119.914 0.207 0.000 2.343 55 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 55 V C 2.514 178.666 176.094 0.096 0.000 1.051 55 V CA 2.067 64.440 62.300 0.122 0.000 1.036 55 V CB -0.859 31.025 31.823 0.101 0.000 0.654 55 V HN 0.412 nan 8.190 nan 0.000 0.451 56 S N -0.737 114.986 115.700 0.037 0.000 2.355 56 S HA -0.161 4.309 4.470 -0.001 0.000 0.222 56 S C 1.905 176.452 174.600 -0.088 0.000 1.031 56 S CA 1.592 59.747 58.200 -0.074 0.000 0.993 56 S CB -0.426 62.656 63.200 -0.198 0.000 0.859 56 S HN 0.514 nan 8.310 nan 0.000 0.453 57 F N 1.783 121.694 119.950 -0.064 0.000 2.095 57 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 57 F C 2.678 178.599 175.800 0.202 0.000 1.104 57 F CA 1.072 59.027 58.000 -0.075 0.000 1.232 57 F CB -0.553 38.169 39.000 -0.464 0.000 0.987 57 F HN 0.310 nan 8.300 nan 0.000 0.475 58 A N 0.237 123.332 122.820 0.459 0.000 1.902 58 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 58 A C 2.126 179.875 177.584 0.275 0.000 1.181 58 A CA 1.526 53.786 52.037 0.371 0.000 0.623 58 A CB -0.626 18.462 19.000 0.147 0.000 0.818 58 A HN 0.331 nan 8.150 nan 0.000 0.443 59 R N -0.917 119.691 120.500 0.180 0.000 2.235 59 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 59 R C 1.581 177.967 176.300 0.142 0.000 1.059 59 R CA 1.040 57.219 56.100 0.131 0.000 0.997 59 R CB -0.114 30.228 30.300 0.070 0.000 0.884 59 R HN 0.405 nan 8.270 nan 0.000 0.462 60 R N -0.837 119.771 120.500 0.179 0.000 2.393 60 R HA 0.040 4.379 4.340 -0.001 0.000 0.244 60 R C 0.858 177.346 176.300 0.313 0.000 0.920 60 R CA -0.120 56.062 56.100 0.137 0.000 1.076 60 R CB 0.120 30.442 30.300 0.036 0.000 1.119 60 R HN 0.171 nan 8.270 nan 0.000 0.524 61 Y N 2.004 122.466 120.300 0.269 0.000 2.165 61 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 61 Y C 2.153 178.198 175.900 0.242 0.000 1.155 61 Y CA 1.845 60.142 58.100 0.329 0.000 1.164 61 Y CB 0.047 38.680 38.460 0.289 0.000 0.978 61 Y HN 0.097 nan 8.280 nan 0.000 0.513 62 E N -0.456 119.820 120.200 0.126 0.000 2.153 62 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 62 E C 1.648 178.216 176.600 -0.054 0.000 0.988 62 E CA 1.407 57.806 56.400 -0.001 0.000 0.811 62 E CB -0.107 29.626 29.700 0.055 0.000 0.746 62 E HN 0.477 nan 8.360 nan 0.000 0.466 63 D N -0.318 120.040 120.400 -0.069 0.000 2.117 63 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 63 D C 1.619 177.740 176.300 -0.297 0.000 0.987 63 D CA 0.935 54.825 54.000 -0.184 0.000 0.829 63 D CB -0.315 40.310 40.800 -0.292 0.000 0.961 63 D HN 0.245 nan 8.370 nan 0.000 0.460 64 F N 1.152 120.999 119.950 -0.171 0.000 2.186 64 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 64 F C 2.670 178.340 175.800 -0.216 0.000 1.090 64 F CA 0.870 58.750 58.000 -0.201 0.000 1.307 64 F CB -0.189 38.693 39.000 -0.197 0.000 1.019 64 F HN -0.073 nan 8.300 nan 0.000 0.489 65 Q N -0.191 119.541 119.800 -0.113 0.000 2.124 65 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 65 Q C 2.314 178.274 176.000 -0.067 0.000 0.977 65 Q CA 1.201 56.919 55.803 -0.141 0.000 0.850 65 Q CB -0.272 28.338 28.738 -0.214 0.000 0.901 65 Q HN 0.365 nan 8.270 nan 0.000 0.429 66 R N 0.352 120.812 120.500 -0.067 0.000 2.105 66 R HA -0.106 4.234 4.340 -0.001 0.000 0.239 66 R C 1.832 178.100 176.300 -0.054 0.000 1.135 66 R CA 1.005 57.077 56.100 -0.046 0.000 0.967 66 R CB -0.073 30.202 30.300 -0.040 0.000 0.861 66 R HN 0.264 nan 8.270 nan 0.000 0.442 67 L N -0.780 120.397 121.223 -0.077 0.000 2.591 67 L HA 0.194 4.534 4.340 -0.001 0.000 0.228 67 L C 0.923 177.731 176.870 -0.103 0.000 1.133 67 L CA 0.337 55.108 54.840 -0.115 0.000 0.880 67 L CB 0.383 42.337 42.059 -0.174 0.000 1.033 67 L HN 0.411 nan 8.230 nan 0.000 0.450 68 G N 0.843 109.625 108.800 -0.031 0.000 2.182 68 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 68 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 68 G C -0.188 174.765 174.900 0.088 0.000 1.042 68 G CA 0.014 45.133 45.100 0.032 0.000 0.775 68 G HN 0.119 nan 8.290 nan 0.000 0.501 69 V N 0.196 120.156 119.914 0.075 0.000 2.540 69 V HA 0.641 4.760 4.120 -0.001 0.000 0.302 69 V C -0.199 175.929 176.094 0.057 0.000 1.035 69 V CA -1.035 61.344 62.300 0.132 0.000 0.873 69 V CB 1.995 33.933 31.823 0.191 0.000 0.992 69 V HN 0.299 nan 8.190 nan 0.000 0.428 70 D N 2.541 122.943 120.400 0.004 0.000 2.326 70 D HA 0.658 5.297 4.640 -0.001 0.000 0.248 70 D C -0.913 175.254 176.300 -0.221 0.000 1.001 70 D CA -0.280 53.690 54.000 -0.051 0.000 0.961 70 D CB 2.088 42.882 40.800 -0.010 0.000 1.183 70 D HN 0.329 nan 8.370 nan 0.000 0.502 71 L N 1.911 123.005 121.223 -0.215 0.000 2.346 71 L HA 0.610 4.950 4.340 -0.001 0.000 0.274 71 L C -0.257 176.423 176.870 -0.316 0.000 1.007 71 L CA -0.876 53.666 54.840 -0.497 0.000 0.818 71 L CB 2.346 43.801 42.059 -1.006 0.000 1.284 71 L HN 0.268 nan 8.230 nan 0.000 0.424 72 I N 1.016 121.403 120.570 -0.305 0.000 2.586 72 I HA 0.558 4.728 4.170 -0.001 0.000 0.288 72 I C -0.054 175.840 176.117 -0.372 0.000 1.147 72 I CA -0.154 61.041 61.300 -0.176 0.000 1.047 72 I CB 1.794 39.724 38.000 -0.116 0.000 1.244 72 I HN 0.644 nan 8.210 nan 0.000 0.429 73 G N 7.007 115.604 108.800 -0.337 0.000 2.535 73 G HA2 0.634 4.594 3.960 -0.001 0.000 0.303 73 G HA3 0.634 4.594 3.960 -0.001 0.000 0.303 73 G C -1.414 173.328 174.900 -0.263 0.000 1.237 73 G CA -0.528 44.138 45.100 -0.723 0.000 0.986 73 G HN 0.495 nan 8.290 nan 0.000 0.494 74 L N 0.138 121.275 121.223 -0.143 0.000 2.592 74 L HA 0.628 4.967 4.340 -0.001 0.000 0.258 74 L C -0.562 176.330 176.870 0.035 0.000 0.926 74 L CA -0.414 54.431 54.840 0.009 0.000 0.885 74 L CB 1.403 43.463 42.059 0.002 0.000 1.380 74 L HN 1.007 nan 8.230 nan 0.000 0.415 75 S N 2.365 118.081 115.700 0.026 0.000 2.688 75 S HA 0.401 4.871 4.470 -0.001 0.000 0.275 75 S C -0.060 174.547 174.600 0.012 0.000 1.175 75 S CA 0.003 58.117 58.200 -0.143 0.000 0.818 75 S CB 1.911 64.768 63.200 -0.572 0.000 1.157 75 S HN 0.466 nan 8.310 nan 0.000 0.482 76 V N 1.162 121.073 119.914 -0.005 0.000 3.623 76 V HA 0.172 4.292 4.120 -0.001 0.000 0.271 76 V C -0.140 175.955 176.094 0.002 0.000 1.248 76 V CA 0.412 62.721 62.300 0.016 0.000 1.156 76 V CB -1.263 30.574 31.823 0.023 0.000 0.870 76 V HN 0.762 nan 8.190 nan 0.000 0.453 77 D N 1.094 121.493 120.400 -0.002 0.000 2.358 77 D HA 0.180 4.820 4.640 -0.001 0.000 0.244 77 D C 0.448 176.588 176.300 -0.266 0.000 1.163 77 D CA 0.497 54.451 54.000 -0.077 0.000 0.945 77 D CB 1.221 41.988 40.800 -0.055 0.000 1.152 77 D HN 0.465 nan 8.370 nan 0.000 0.451 78 S N -0.970 114.586 115.700 -0.239 0.000 2.614 78 S HA 0.085 4.554 4.470 -0.001 0.000 0.265 78 S C 1.458 175.694 174.600 -0.605 0.000 1.303 78 S CA -0.661 57.372 58.200 -0.278 0.000 1.000 78 S CB 1.261 64.468 63.200 0.013 0.000 0.935 78 S HN 0.394 nan 8.310 nan 0.000 0.551 79 V N -1.093 118.442 119.914 -0.632 0.000 2.759 79 V HA -0.029 4.090 4.120 -0.001 0.000 0.256 79 V C 1.724 177.514 176.094 -0.505 0.000 1.080 79 V CA 1.223 63.174 62.300 -0.582 0.000 1.101 79 V CB -1.661 29.848 31.823 -0.522 0.000 0.698 79 V HN 0.800 nan 8.190 nan 0.000 0.477 80 F N 1.463 121.379 119.950 -0.056 0.000 2.113 80 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 80 F C 2.849 178.690 175.800 0.069 0.000 1.103 80 F CA 1.781 59.794 58.000 0.021 0.000 1.248 80 F CB -0.967 38.045 39.000 0.020 0.000 0.999 80 F HN 0.053 nan 8.300 nan 0.000 0.475 81 S N -0.795 115.004 115.700 0.164 0.000 2.359 81 S HA -0.222 4.248 4.470 -0.001 0.000 0.224 81 S C 1.813 176.546 174.600 0.222 0.000 1.035 81 S CA 1.433 59.766 58.200 0.221 0.000 1.018 81 S CB -0.538 62.741 63.200 0.132 0.000 0.876 81 S HN 0.358 nan 8.310 nan 0.000 0.448 82 H N 1.454 120.565 119.070 0.069 0.000 2.265 82 H HA -0.084 4.471 4.556 -0.001 0.000 0.293 82 H C 2.144 177.514 175.328 0.070 0.000 1.089 82 H CA 1.472 57.566 56.048 0.076 0.000 1.244 82 H CB -0.984 28.789 29.762 0.017 0.000 1.355 82 H HN 0.368 nan 8.280 nan 0.000 0.485 83 I N 0.376 121.062 120.570 0.193 0.000 2.208 83 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 83 I C 2.330 178.553 176.117 0.178 0.000 1.097 83 I CA 1.233 62.619 61.300 0.143 0.000 1.363 83 I CB -0.173 37.898 38.000 0.118 0.000 1.051 83 I HN 0.078 nan 8.210 nan 0.000 0.413 84 K N -0.216 120.341 120.400 0.261 0.000 2.148 84 K HA -0.205 4.114 4.320 -0.001 0.000 0.204 84 K C 1.723 178.558 176.600 0.392 0.000 1.050 84 K CA 1.166 57.677 56.287 0.373 0.000 0.942 84 K CB -0.560 32.249 32.500 0.515 0.000 0.724 84 K HN 0.438 nan 8.250 nan 0.000 0.446 85 W N 2.316 123.515 121.300 -0.169 0.000 2.418 85 W HA -0.037 4.623 4.660 -0.000 0.000 0.292 85 W C 1.592 177.983 176.519 -0.215 0.000 1.213 85 W CA 1.048 57.965 57.345 -0.713 0.000 1.283 85 W CB -0.032 28.785 29.460 -1.071 0.000 1.119 85 W HN -0.052 nan 8.180 nan 0.000 0.542 86 K N 0.129 120.456 120.400 -0.122 0.000 2.097 86 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 86 K C 1.847 178.408 176.600 -0.064 0.000 1.049 86 K CA 1.842 57.988 56.287 -0.236 0.000 0.933 86 K CB -0.207 32.188 32.500 -0.176 0.000 0.717 86 K HN 0.248 nan 8.250 nan 0.000 0.442 87 E N -0.356 119.889 120.200 0.076 0.000 2.072 87 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 87 E C 1.695 178.408 176.600 0.189 0.000 0.985 87 E CA 1.034 57.504 56.400 0.116 0.000 0.801 87 E CB -0.120 29.685 29.700 0.174 0.000 0.750 87 E HN 0.398 nan 8.360 nan 0.000 0.452 88 W N 1.562 122.945 121.300 0.138 0.000 2.355 88 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 88 W C 1.802 178.433 176.519 0.186 0.000 1.206 88 W CA 1.359 58.866 57.345 0.271 0.000 1.284 88 W CB -0.126 29.547 29.460 0.354 0.000 1.145 88 W HN -0.078 nan 8.180 nan 0.000 0.502 89 I N 0.761 121.529 120.570 0.331 0.000 2.208 89 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 89 I C 2.267 178.337 176.117 -0.078 0.000 1.097 89 I CA 1.940 63.300 61.300 0.099 0.000 1.363 89 I CB -0.722 37.203 38.000 -0.124 0.000 1.051 89 I HN 0.078 nan 8.210 nan 0.000 0.413 90 E N 0.351 120.503 120.200 -0.080 0.000 2.077 90 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 90 E C 2.322 178.838 176.600 -0.141 0.000 0.989 90 E CA 1.150 57.491 56.400 -0.097 0.000 0.800 90 E CB -0.123 29.532 29.700 -0.075 0.000 0.746 90 E HN 0.348 nan 8.360 nan 0.000 0.452 91 R N -0.186 120.213 120.500 -0.168 0.000 2.093 91 R HA -0.073 4.267 4.340 -0.001 0.000 0.224 91 R C 1.883 177.851 176.300 -0.553 0.000 1.101 91 R CA 1.147 57.057 56.100 -0.318 0.000 0.979 91 R CB 0.134 30.244 30.300 -0.318 0.000 0.877 91 R HN 0.318 nan 8.270 nan 0.000 0.441 92 H N -1.156 117.553 119.070 -0.602 0.000 2.582 92 H HA 0.109 4.665 4.556 -0.001 0.000 0.269 92 H C 1.323 176.395 175.328 -0.426 0.000 0.962 92 H CA 0.529 56.175 56.048 -0.669 0.000 1.230 92 H CB 0.878 29.832 29.762 -1.347 0.000 1.445 92 H HN 0.178 nan 8.280 nan 0.000 0.528 93 I N -0.867 119.575 120.570 -0.214 0.000 4.035 93 I HA 0.173 4.342 4.170 -0.001 0.000 0.321 93 I C 1.541 177.610 176.117 -0.079 0.000 1.289 93 I CA 0.863 62.117 61.300 -0.076 0.000 1.236 93 I CB 0.084 38.097 38.000 0.021 0.000 1.076 93 I HN 0.287 nan 8.210 nan 0.000 0.418 94 G N 2.345 111.078 108.800 -0.111 0.000 2.132 94 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.234 94 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.234 94 G C 0.236 175.101 174.900 -0.058 0.000 0.989 94 G CA 0.348 45.396 45.100 -0.087 0.000 0.676 94 G HN 0.435 nan 8.290 nan 0.000 0.522 95 V N -1.628 118.253 119.914 -0.056 0.000 2.656 95 V HA 0.852 4.972 4.120 -0.001 0.000 0.307 95 V C 0.100 176.150 176.094 -0.074 0.000 1.051 95 V CA -1.177 61.097 62.300 -0.043 0.000 0.893 95 V CB 1.764 33.581 31.823 -0.009 0.000 0.999 95 V HN 0.486 nan 8.190 nan 0.000 0.426 96 R N 5.228 125.683 120.500 -0.075 0.000 2.265 96 R HA 0.507 4.847 4.340 -0.001 0.000 0.314 96 R C -0.695 175.500 176.300 -0.175 0.000 1.053 96 R CA -0.783 55.249 56.100 -0.112 0.000 0.931 96 R CB 0.887 31.137 30.300 -0.084 0.000 1.024 96 R HN 0.765 nan 8.270 nan 0.000 0.457 97 I N 8.080 128.487 120.570 -0.270 0.000 2.396 97 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 97 I C -1.389 174.433 176.117 -0.493 0.000 1.056 97 I CA -2.803 58.212 61.300 -0.476 0.000 1.365 97 I CB 1.053 38.701 38.000 -0.586 0.000 1.407 97 I HN 0.609 nan 8.210 nan 0.000 0.509 98 P HA 0.108 nan 4.420 nan 0.000 0.267 98 P C -0.269 176.880 177.300 -0.251 0.000 1.289 98 P CA 0.314 63.190 63.100 -0.373 0.000 0.866 98 P CB 0.202 31.617 31.700 -0.476 0.000 1.309 99 F N -0.254 119.559 119.950 -0.229 0.000 2.557 99 F HA 0.848 5.375 4.527 -0.001 0.000 0.336 99 F C -2.768 172.821 175.800 -0.352 0.000 1.058 99 F CA -3.731 54.166 58.000 -0.172 0.000 0.988 99 F CB -0.499 38.412 39.000 -0.148 0.000 1.275 99 F HN -0.368 nan 8.300 nan 0.000 0.488 100 P HA 0.364 nan 4.420 nan 0.000 0.276 100 P C -0.836 176.401 177.300 -0.105 0.000 1.244 100 P CA -0.048 62.725 63.100 -0.545 0.000 0.801 100 P CB 1.663 33.088 31.700 -0.458 0.000 1.006 101 I N 2.006 122.484 120.570 -0.154 0.000 2.436 101 I HA 0.363 4.532 4.170 -0.001 0.000 0.289 101 I C 0.617 176.727 176.117 -0.012 0.000 1.010 101 I CA -1.132 60.093 61.300 -0.124 0.000 1.098 101 I CB 1.583 39.326 38.000 -0.428 0.000 1.266 101 I HN 0.150 nan 8.210 nan 0.000 0.434 102 I N 4.550 125.131 120.570 0.018 0.000 2.720 102 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 102 I C 0.571 176.841 176.117 0.255 0.000 1.090 102 I CA -0.004 61.346 61.300 0.084 0.000 1.384 102 I CB 1.081 39.103 38.000 0.037 0.000 1.420 102 I HN 0.642 nan 8.210 nan 0.000 0.575 103 A N 4.428 127.340 122.820 0.154 0.000 2.285 103 A HA 0.496 4.815 4.320 -0.001 0.000 0.310 103 A C -0.915 176.681 177.584 0.021 0.000 1.266 103 A CA -0.560 51.527 52.037 0.084 0.000 0.832 103 A CB 0.238 19.138 19.000 -0.166 0.000 1.163 103 A HN 0.727 nan 8.150 nan 0.000 0.499 104 D N 3.473 123.891 120.400 0.030 0.000 2.441 104 D HA 0.242 4.881 4.640 -0.001 0.000 0.287 104 D C -2.912 173.388 176.300 -0.001 0.000 1.198 104 D CA -1.569 52.437 54.000 0.010 0.000 0.894 104 D CB 0.901 41.712 40.800 0.019 0.000 1.070 104 D HN 0.263 nan 8.370 nan 0.000 0.499 105 P HA -0.036 nan 4.420 nan 0.000 0.267 105 P C 0.440 177.735 177.300 -0.009 0.000 1.200 105 P CA 0.276 63.369 63.100 -0.012 0.000 0.772 105 P CB 1.308 33.001 31.700 -0.011 0.000 0.855 106 Q N 1.683 121.475 119.800 -0.013 0.000 4.249 106 Q HA -0.189 4.150 4.340 -0.001 0.000 0.219 106 Q C 1.265 177.260 176.000 -0.009 0.000 1.531 106 Q CA 2.234 58.030 55.803 -0.012 0.000 0.888 106 Q CB -2.604 26.130 28.738 -0.007 0.000 0.746 106 Q HN 0.962 nan 8.270 nan 0.000 0.993 107 G N -0.781 108.018 108.800 -0.003 0.000 2.143 107 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.248 107 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.248 107 G C 0.769 175.675 174.900 0.009 0.000 0.991 107 G CA 1.613 46.717 45.100 0.006 0.000 0.689 107 G HN 0.426 nan 8.290 nan 0.000 0.522 108 T N 0.124 114.680 114.554 0.004 0.000 2.652 108 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 108 T C 2.567 177.268 174.700 0.001 0.000 1.039 108 T CA 1.915 64.015 62.100 0.000 0.000 1.153 108 T CB -0.229 68.638 68.868 -0.002 0.000 0.863 108 T HN 0.336 nan 8.240 nan 0.000 0.428 109 V N 1.694 121.613 119.914 0.009 0.000 2.358 109 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 109 V C 2.908 179.015 176.094 0.021 0.000 1.047 109 V CA 1.590 63.896 62.300 0.010 0.000 1.035 109 V CB -1.297 30.542 31.823 0.027 0.000 0.658 109 V HN 0.538 nan 8.190 nan 0.000 0.452 110 A N -0.133 122.713 122.820 0.043 0.000 1.883 110 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 110 A C 2.396 180.027 177.584 0.077 0.000 1.186 110 A CA 2.238 54.323 52.037 0.080 0.000 0.624 110 A CB -0.585 18.463 19.000 0.080 0.000 0.822 110 A HN 0.468 nan 8.150 nan 0.000 0.444 111 R N -1.145 119.380 120.500 0.041 0.000 2.081 111 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 111 R C 2.430 178.738 176.300 0.014 0.000 1.131 111 R CA 1.150 57.266 56.100 0.028 0.000 0.960 111 R CB -0.198 30.106 30.300 0.007 0.000 0.856 111 R HN 0.349 nan 8.270 nan 0.000 0.436 112 R N 0.258 120.751 120.500 -0.012 0.000 2.159 112 R HA -0.101 4.238 4.340 -0.001 0.000 0.237 112 R C 1.665 177.925 176.300 -0.066 0.000 1.131 112 R CA 1.071 57.139 56.100 -0.054 0.000 0.982 112 R CB -0.056 30.192 30.300 -0.087 0.000 0.868 112 R HN 0.319 nan 8.270 nan 0.000 0.453 113 L N -1.125 120.090 121.223 -0.013 0.000 2.693 113 L HA 0.248 4.587 4.340 -0.001 0.000 0.235 113 L C 0.853 177.923 176.870 0.333 0.000 1.127 113 L CA 0.243 55.105 54.840 0.037 0.000 0.914 113 L CB 0.447 42.456 42.059 -0.083 0.000 1.193 113 L HN 0.238 nan 8.230 nan 0.000 0.502 114 G N 1.141 110.068 108.800 0.212 0.000 2.246 114 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.273 114 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.273 114 G C 0.568 175.675 174.900 0.345 0.000 1.055 114 G CA 0.230 45.446 45.100 0.194 0.000 0.851 114 G HN 0.345 nan 8.290 nan 0.000 0.500 115 L N -1.273 120.163 121.223 0.355 0.000 2.567 115 L HA 0.347 4.687 4.340 -0.001 0.000 0.225 115 L C 1.324 178.390 176.870 0.326 0.000 1.119 115 L CA 0.169 55.244 54.840 0.390 0.000 0.871 115 L CB 0.154 42.404 42.059 0.318 0.000 1.036 115 L HN 0.254 nan 8.230 nan 0.000 0.459 116 L N -0.165 121.217 121.223 0.264 0.000 2.257 116 L HA 0.303 4.643 4.340 -0.001 0.000 0.290 116 L C -0.225 176.798 176.870 0.255 0.000 1.044 116 L CA -0.301 54.660 54.840 0.201 0.000 0.810 116 L CB 0.769 42.883 42.059 0.092 0.000 1.193 116 L HN 0.039 nan 8.230 nan 0.000 0.425 117 H N 1.095 120.175 119.070 0.016 0.000 3.065 117 H HA 0.484 5.039 4.556 -0.001 0.000 0.279 117 H C 0.630 175.954 175.328 -0.007 0.000 1.594 117 H CA -0.203 55.836 56.048 -0.015 0.000 1.547 117 H CB 1.220 30.968 29.762 -0.024 0.000 1.771 117 H HN 0.506 nan 8.280 nan 0.000 0.871 118 A N -0.228 122.660 122.820 0.114 0.000 2.119 118 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 118 A C 1.905 179.528 177.584 0.064 0.000 1.153 118 A CA 1.125 53.195 52.037 0.055 0.000 0.692 118 A CB -0.474 18.539 19.000 0.021 0.000 0.799 118 A HN 0.751 nan 8.150 nan 0.000 0.458 119 E N -0.222 120.032 120.200 0.091 0.000 2.153 119 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 119 E C 0.313 176.955 176.600 0.069 0.000 0.988 119 E CA 1.096 57.540 56.400 0.074 0.000 0.811 119 E CB 0.043 29.792 29.700 0.081 0.000 0.746 119 E HN 0.469 nan 8.360 nan 0.000 0.466 120 S N -2.321 113.424 115.700 0.075 0.000 2.546 120 S HA 0.488 4.958 4.470 -0.001 0.000 0.272 120 S C -0.135 174.481 174.600 0.027 0.000 1.140 120 S CA -0.182 58.054 58.200 0.059 0.000 0.920 120 S CB 1.789 65.049 63.200 0.101 0.000 1.083 120 S HN 0.075 nan 8.310 nan 0.000 0.476 121 A N 2.818 125.632 122.820 -0.009 0.000 2.169 121 A HA 0.165 4.484 4.320 -0.001 0.000 0.212 121 A C 1.812 179.347 177.584 -0.080 0.000 1.153 121 A CA 1.422 53.441 52.037 -0.030 0.000 0.756 121 A CB -0.689 18.292 19.000 -0.032 0.000 0.813 121 A HN 1.138 nan 8.150 nan 0.000 0.471 122 T N -4.097 110.362 114.554 -0.157 0.000 3.000 122 T HA 0.214 4.564 4.350 -0.001 0.000 0.248 122 T C 0.595 175.023 174.700 -0.453 0.000 1.034 122 T CA 0.124 62.020 62.100 -0.340 0.000 1.060 122 T CB -0.094 68.466 68.868 -0.512 0.000 0.983 122 T HN 0.388 nan 8.240 nan 0.000 0.482 123 H N 1.882 120.955 119.070 0.005 0.000 2.679 123 H HA 0.513 5.069 4.556 -0.001 0.000 0.367 123 H C 0.023 175.363 175.328 0.020 0.000 1.162 123 H CA -0.471 55.573 56.048 -0.007 0.000 1.181 123 H CB 1.797 31.549 29.762 -0.018 0.000 1.693 123 H HN 0.341 nan 8.280 nan 0.000 0.538 124 T N -1.116 113.522 114.554 0.140 0.000 2.828 124 T HA 0.377 4.726 4.350 -0.001 0.000 0.290 124 T C 1.130 175.907 174.700 0.127 0.000 1.019 124 T CA -0.715 61.461 62.100 0.128 0.000 1.031 124 T CB 0.608 69.548 68.868 0.120 0.000 1.001 124 T HN 0.403 nan 8.240 nan 0.000 0.531 125 V N -0.069 119.905 119.914 0.099 0.000 3.751 125 V HA 0.426 4.545 4.120 -0.001 0.000 0.279 125 V C 0.511 176.699 176.094 0.157 0.000 1.010 125 V CA -1.154 61.188 62.300 0.071 0.000 1.015 125 V CB -0.269 31.483 31.823 -0.118 0.000 1.240 125 V HN 0.873 nan 8.190 nan 0.000 0.438 126 R N 1.031 121.645 120.500 0.190 0.000 2.825 126 R HA 0.513 4.853 4.340 -0.001 0.000 0.261 126 R C 0.299 176.730 176.300 0.219 0.000 1.341 126 R CA 0.266 56.514 56.100 0.246 0.000 1.353 126 R CB 0.372 30.829 30.300 0.262 0.000 1.191 126 R HN 1.002 nan 8.270 nan 0.000 0.590 127 G N 0.494 109.416 108.800 0.203 0.000 2.488 127 G HA2 0.538 4.498 3.960 -0.001 0.000 0.318 127 G HA3 0.538 4.498 3.960 -0.001 0.000 0.318 127 G C -0.826 174.090 174.900 0.027 0.000 1.188 127 G CA -0.365 44.752 45.100 0.029 0.000 0.944 127 G HN 0.209 nan 8.290 nan 0.000 0.495 128 V N 0.077 119.858 119.914 -0.221 0.000 2.733 128 V HA 0.465 4.585 4.120 -0.001 0.000 0.306 128 V C -1.426 174.442 176.094 -0.377 0.000 1.084 128 V CA -0.632 61.609 62.300 -0.099 0.000 0.905 128 V CB 1.649 33.430 31.823 -0.070 0.000 1.010 128 V HN 0.597 nan 8.190 nan 0.000 0.424 129 F N 4.269 124.202 119.950 -0.028 0.000 2.467 129 F HA 0.678 5.204 4.527 -0.001 0.000 0.336 129 F C 0.008 175.738 175.800 -0.117 0.000 1.123 129 F CA -0.572 57.407 58.000 -0.036 0.000 0.964 129 F CB 1.810 40.857 39.000 0.078 0.000 1.136 129 F HN 0.254 nan 8.300 nan 0.000 0.447 130 I N 4.113 124.683 120.570 -0.001 0.000 2.354 130 I HA 0.514 4.684 4.170 -0.001 0.000 0.292 130 I C -0.970 175.069 176.117 -0.128 0.000 0.989 130 I CA -0.683 60.599 61.300 -0.031 0.000 1.188 130 I CB 1.484 39.532 38.000 0.081 0.000 1.342 130 I HN 0.197 nan 8.210 nan 0.000 0.457 131 V N 5.178 124.870 119.914 -0.369 0.000 2.638 131 V HA 0.297 4.417 4.120 -0.001 0.000 0.306 131 V C -0.536 175.144 176.094 -0.690 0.000 1.052 131 V CA -0.857 61.096 62.300 -0.578 0.000 0.885 131 V CB 1.902 33.023 31.823 -1.170 0.000 0.999 131 V HN 0.802 nan 8.190 nan 0.000 0.424 132 D N 4.020 123.855 120.400 -0.942 0.000 2.433 132 D HA 0.385 5.024 4.640 -0.001 0.000 0.255 132 D C 1.104 176.869 176.300 -0.893 0.000 1.226 132 D CA -0.034 52.916 54.000 -1.752 0.000 1.015 132 D CB 1.153 40.864 40.800 -1.814 0.000 1.091 132 D HN 0.539 nan 8.370 nan 0.000 0.527 133 A N -0.665 121.651 122.820 -0.840 0.000 2.239 133 A HA -0.042 4.278 4.320 -0.001 0.000 0.209 133 A C 1.732 179.244 177.584 -0.119 0.000 1.171 133 A CA 0.415 52.332 52.037 -0.199 0.000 0.768 133 A CB -0.547 18.474 19.000 0.034 0.000 0.790 133 A HN 0.473 nan 8.150 nan 0.000 0.478 134 R N -1.358 119.025 120.500 -0.196 0.000 2.362 134 R HA 0.211 4.551 4.340 -0.001 0.000 0.227 134 R C 1.090 177.357 176.300 -0.056 0.000 0.905 134 R CA 0.528 56.574 56.100 -0.091 0.000 1.067 134 R CB 0.161 30.407 30.300 -0.091 0.000 1.078 134 R HN 0.620 nan 8.270 nan 0.000 0.516 135 G N 1.029 109.790 108.800 -0.065 0.000 2.136 135 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.242 135 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.242 135 G C 0.011 174.908 174.900 -0.004 0.000 0.989 135 G CA -0.022 45.097 45.100 0.032 0.000 0.682 135 G HN 0.135 nan 8.290 nan 0.000 0.522 136 V N 1.504 121.344 119.914 -0.122 0.000 2.472 136 V HA 0.526 4.646 4.120 -0.001 0.000 0.290 136 V C 1.041 177.076 176.094 -0.099 0.000 1.037 136 V CA -0.864 61.391 62.300 -0.075 0.000 0.908 136 V CB 1.725 33.489 31.823 -0.097 0.000 0.985 136 V HN 0.308 nan 8.190 nan 0.000 0.454 137 I N 5.857 126.437 120.570 0.018 0.000 2.533 137 I HA 0.197 4.366 4.170 -0.001 0.000 0.284 137 I C 1.252 177.372 176.117 0.006 0.000 1.109 137 I CA 0.028 61.369 61.300 0.068 0.000 1.412 137 I CB 0.503 38.632 38.000 0.216 0.000 1.396 137 I HN 0.613 nan 8.210 nan 0.000 0.543 138 R N 3.351 123.838 120.500 -0.020 0.000 2.250 138 R HA 0.316 4.656 4.340 -0.001 0.000 0.194 138 R C 0.164 176.479 176.300 0.025 0.000 0.927 138 R CA 0.416 56.517 56.100 0.001 0.000 1.052 138 R CB 0.511 30.826 30.300 0.025 0.000 1.055 138 R HN 0.587 nan 8.270 nan 0.000 0.537 142 Y N 1.513 121.872 120.300 0.099 0.000 2.426 142 Y HA 0.565 5.114 4.550 -0.001 0.000 0.325 142 Y C -0.636 175.324 175.900 0.100 0.000 0.989 142 Y CA -0.528 57.614 58.100 0.071 0.000 1.284 142 Y CB 1.297 39.749 38.460 -0.012 0.000 1.104 142 Y HN 0.293 nan 8.280 nan 0.000 0.481 143 Y N 4.825 125.173 120.300 0.081 0.000 2.403 143 Y HA 0.446 4.996 4.550 -0.001 0.000 0.323 143 Y C -1.969 173.966 175.900 0.059 0.000 1.226 143 Y CA -2.575 55.564 58.100 0.066 0.000 1.235 143 Y CB 0.937 39.434 38.460 0.062 0.000 1.248 143 Y HN 0.340 nan 8.280 nan 0.000 0.489 147 L N 1.537 122.840 121.223 0.135 0.000 2.482 147 L HA 0.793 5.133 4.340 -0.001 0.000 0.269 147 L C -0.070 176.932 176.870 0.220 0.000 0.967 147 L CA -0.017 54.919 54.840 0.160 0.000 0.851 147 L CB 1.797 43.951 42.059 0.159 0.000 1.242 147 L HN 0.164 nan 8.230 nan 0.000 0.404 148 G N 3.677 112.567 108.800 0.151 0.000 2.569 148 G HA2 0.377 4.337 3.960 -0.001 0.000 0.249 148 G HA3 0.377 4.337 3.960 -0.001 0.000 0.249 148 G C -0.106 174.815 174.900 0.036 0.000 1.216 148 G CA -0.530 44.623 45.100 0.088 0.000 0.845 148 G HN 0.742 nan 8.290 nan 0.000 0.568 149 R N -0.912 119.465 120.500 -0.204 0.000 2.652 149 R HA 0.387 4.727 4.340 -0.001 0.000 0.271 149 R C -0.514 175.603 176.300 -0.304 0.000 1.129 149 R CA -0.693 55.058 56.100 -0.581 0.000 1.200 149 R CB 0.606 30.451 30.300 -0.759 0.000 1.146 149 R HN 0.321 nan 8.270 nan 0.000 0.581 150 L N 1.728 122.779 121.223 -0.286 0.000 2.301 150 L HA 0.181 4.521 4.340 -0.001 0.000 0.278 150 L C 0.337 177.047 176.870 -0.268 0.000 1.022 150 L CA 0.025 54.759 54.840 -0.177 0.000 0.854 150 L CB 1.635 43.662 42.059 -0.054 0.000 1.226 150 L HN 0.502 nan 8.230 nan 0.000 0.429 151 V N 3.192 122.882 119.914 -0.374 0.000 2.626 151 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 151 V C 1.586 177.491 176.094 -0.315 0.000 1.067 151 V CA 1.592 63.597 62.300 -0.492 0.000 1.081 151 V CB -0.610 30.748 31.823 -0.775 0.000 0.686 151 V HN 0.752 nan 8.190 nan 0.000 0.468 152 D N 0.095 120.347 120.400 -0.247 0.000 2.218 152 D HA -0.190 4.449 4.640 -0.001 0.000 0.204 152 D C 2.172 178.367 176.300 -0.175 0.000 0.976 152 D CA 1.402 55.270 54.000 -0.219 0.000 0.853 152 D CB 0.036 40.779 40.800 -0.094 0.000 0.939 152 D HN 0.536 nan 8.370 nan 0.000 0.481 153 E N 0.959 121.092 120.200 -0.112 0.000 2.152 153 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 153 E C 2.094 178.655 176.600 -0.065 0.000 0.983 153 E CA 0.466 56.836 56.400 -0.051 0.000 0.818 153 E CB -0.314 29.381 29.700 -0.009 0.000 0.758 153 E HN 0.286 nan 8.360 nan 0.000 0.467 154 I N 0.154 120.670 120.570 -0.090 0.000 2.226 154 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 154 I C 2.222 178.293 176.117 -0.077 0.000 1.100 154 I CA 0.866 62.156 61.300 -0.017 0.000 1.374 154 I CB -0.243 37.799 38.000 0.070 0.000 1.057 154 I HN 0.165 nan 8.210 nan 0.000 0.413 155 L N 0.209 121.229 121.223 -0.338 0.000 2.046 155 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 155 L C 2.796 179.384 176.870 -0.471 0.000 1.077 155 L CA 1.363 55.740 54.840 -0.773 0.000 0.747 155 L CB -0.592 40.487 42.059 -1.632 0.000 0.896 155 L HN 0.224 nan 8.230 nan 0.000 0.432 156 R N 0.602 120.984 120.500 -0.196 0.000 2.081 156 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 156 R C 2.311 178.666 176.300 0.092 0.000 1.131 156 R CA 1.475 57.667 56.100 0.153 0.000 0.960 156 R CB -0.245 30.172 30.300 0.195 0.000 0.856 156 R HN 0.291 nan 8.270 nan 0.000 0.436 157 I N 0.065 120.651 120.570 0.027 0.000 2.142 157 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 157 I C 2.481 178.598 176.117 0.001 0.000 1.078 157 I CA 1.321 62.641 61.300 0.033 0.000 1.343 157 I CB -0.284 37.738 38.000 0.037 0.000 1.046 157 I HN 0.129 nan 8.210 nan 0.000 0.405 158 V N 0.533 120.423 119.914 -0.039 0.000 2.427 158 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 158 V C 2.542 178.486 176.094 -0.250 0.000 1.051 158 V CA 1.751 63.960 62.300 -0.153 0.000 1.048 158 V CB -0.465 31.276 31.823 -0.136 0.000 0.666 158 V HN 0.338 nan 8.190 nan 0.000 0.456 159 K N 0.478 120.811 120.400 -0.112 0.000 2.032 159 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 159 K C 2.188 178.746 176.600 -0.070 0.000 1.048 159 K CA 1.879 58.142 56.287 -0.040 0.000 0.927 159 K CB -0.688 31.960 32.500 0.247 0.000 0.712 159 K HN 0.592 nan 8.250 nan 0.000 0.441 160 A N 1.057 123.859 122.820 -0.030 0.000 1.930 160 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 160 A C 2.118 179.601 177.584 -0.169 0.000 1.175 160 A CA 0.986 52.924 52.037 -0.165 0.000 0.627 160 A CB -0.377 18.580 19.000 -0.072 0.000 0.815 160 A HN 0.237 nan 8.150 nan 0.000 0.443 161 L N -0.111 121.061 121.223 -0.085 0.000 2.027 161 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 161 L C 2.300 179.167 176.870 -0.005 0.000 1.074 161 L CA 1.898 56.748 54.840 0.017 0.000 0.745 161 L CB -0.923 41.233 42.059 0.162 0.000 0.898 161 L HN 0.364 nan 8.230 nan 0.000 0.433 162 K N -0.908 119.378 120.400 -0.190 0.000 2.063 162 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 162 K C 2.128 178.672 176.600 -0.093 0.000 1.048 162 K CA 1.119 57.294 56.287 -0.187 0.000 0.928 162 K CB -0.229 32.035 32.500 -0.393 0.000 0.713 162 K HN 0.238 nan 8.250 nan 0.000 0.442 163 L N -0.034 121.108 121.223 -0.135 0.000 2.027 163 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 163 L C 2.497 179.291 176.870 -0.126 0.000 1.074 163 L CA 1.447 56.207 54.840 -0.134 0.000 0.745 163 L CB -0.744 41.169 42.059 -0.243 0.000 0.898 163 L HN 0.382 nan 8.230 nan 0.000 0.433 164 G N -0.744 107.961 108.800 -0.158 0.000 2.422 164 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 164 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 164 G C 1.085 175.964 174.900 -0.036 0.000 1.146 164 G CA 0.814 45.843 45.100 -0.118 0.000 0.769 164 G HN 0.306 nan 8.290 nan 0.000 0.547 165 D N 0.651 121.058 120.400 0.011 0.000 2.097 165 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 165 D C 2.999 179.326 176.300 0.043 0.000 0.984 165 D CA 1.631 55.666 54.000 0.058 0.000 0.826 165 D CB -0.289 40.596 40.800 0.142 0.000 0.973 165 D HN 0.451 nan 8.370 nan 0.000 0.460 166 S N -0.563 115.155 115.700 0.030 0.000 2.436 166 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 166 S C 1.536 176.147 174.600 0.018 0.000 1.014 166 S CA 0.304 58.521 58.200 0.029 0.000 0.950 166 S CB 0.025 63.240 63.200 0.025 0.000 0.784 166 S HN 0.046 nan 8.310 nan 0.000 0.504 167 L N 1.061 122.284 121.223 0.001 0.000 2.640 167 L HA 0.431 4.770 4.340 -0.001 0.000 0.230 167 L C 0.422 177.298 176.870 0.010 0.000 1.123 167 L CA 0.310 55.154 54.840 0.007 0.000 0.900 167 L CB -1.053 41.000 42.059 -0.010 0.000 1.146 167 L HN 0.286 nan 8.230 nan 0.000 0.484 168 K N 0.952 121.356 120.400 0.006 0.000 3.419 168 K HA -0.200 4.120 4.320 -0.001 0.000 0.272 168 K C -0.292 176.302 176.600 -0.010 0.000 0.973 168 K CA 0.350 56.641 56.287 0.006 0.000 0.749 168 K CB -0.996 31.519 32.500 0.024 0.000 1.403 168 K HN 0.144 nan 8.250 nan 0.000 0.456 169 R N -0.428 120.050 120.500 -0.038 0.000 2.673 169 R HA 0.578 4.918 4.340 -0.001 0.000 0.281 169 R C -0.381 175.867 176.300 -0.087 0.000 0.991 169 R CA -0.479 55.585 56.100 -0.059 0.000 0.896 169 R CB 1.917 32.174 30.300 -0.072 0.000 1.201 169 R HN 0.290 nan 8.270 nan 0.000 0.457 170 A N 1.720 124.491 122.820 -0.081 0.000 2.286 170 A HA 0.600 4.919 4.320 -0.001 0.000 0.286 170 A C -0.333 177.161 177.584 -0.151 0.000 1.097 170 A CA -0.476 51.503 52.037 -0.097 0.000 0.821 170 A CB 0.837 19.793 19.000 -0.072 0.000 1.076 170 A HN 0.331 nan 8.150 nan 0.000 0.490 171 V N 3.532 123.343 119.914 -0.172 0.000 2.384 171 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 171 V C -1.860 174.180 176.094 -0.090 0.000 1.020 171 V CA -1.195 60.961 62.300 -0.242 0.000 0.850 171 V CB 1.202 32.830 31.823 -0.324 0.000 0.987 171 V HN 0.934 nan 8.190 nan 0.000 0.436 172 P HA 0.248 nan 4.420 nan 0.000 0.272 172 P C -0.199 177.155 177.300 0.090 0.000 1.230 172 P CA -0.187 62.937 63.100 0.040 0.000 0.788 172 P CB 0.870 32.614 31.700 0.073 0.000 0.949 173 A N 1.967 124.815 122.820 0.048 0.000 2.587 173 A HA -0.006 4.314 4.320 -0.001 0.000 0.233 173 A C 0.892 178.528 177.584 0.087 0.000 1.049 173 A CA 0.706 52.777 52.037 0.056 0.000 0.754 173 A CB -0.821 18.196 19.000 0.029 0.000 0.977 173 A HN 0.755 nan 8.150 nan 0.000 0.509 174 D N -1.013 119.441 120.400 0.089 0.000 3.077 174 D HA -0.188 4.452 4.640 -0.001 0.000 0.217 174 D C -0.126 176.228 176.300 0.090 0.000 1.162 174 D CA 1.598 55.639 54.000 0.068 0.000 0.943 174 D CB -1.865 38.948 40.800 0.021 0.000 1.122 174 D HN 0.797 nan 8.370 nan 0.000 0.413 175 W N 2.922 124.207 121.300 -0.026 0.000 2.274 175 W HA 0.134 4.793 4.660 -0.001 0.000 0.345 175 W C -1.470 175.034 176.519 -0.025 0.000 1.265 175 W CA -0.528 56.800 57.345 -0.029 0.000 1.293 175 W CB 0.446 29.892 29.460 -0.023 0.000 1.175 175 W HN -0.118 nan 8.180 nan 0.000 0.577 176 P HA 0.050 nan 4.420 nan 0.000 0.253 176 P C -0.587 176.325 177.300 -0.646 0.000 1.459 176 P CA 0.484 62.676 63.100 -1.512 0.000 0.908 176 P CB 0.213 30.789 31.700 -1.873 0.000 1.470 177 N N 0.759 119.256 118.700 -0.340 0.000 2.598 177 N HA 0.056 4.796 4.740 -0.001 0.000 0.309 177 N C -0.053 175.389 175.510 -0.113 0.000 1.645 177 N CA -0.170 52.760 53.050 -0.200 0.000 0.936 177 N CB -0.092 38.303 38.487 -0.152 0.000 1.323 177 N HN 0.237 nan 8.380 nan 0.000 0.497 178 N N 0.915 119.561 118.700 -0.089 0.000 2.518 178 N HA 0.006 4.746 4.740 -0.001 0.000 0.266 178 N C 0.473 175.941 175.510 -0.071 0.000 1.196 178 N CA 0.271 53.297 53.050 -0.039 0.000 0.947 178 N CB 1.220 39.712 38.487 0.008 0.000 1.098 178 N HN 0.129 nan 8.380 nan 0.000 0.450 179 E N 2.502 122.671 120.200 -0.052 0.000 2.347 179 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 179 E C 1.177 177.729 176.600 -0.080 0.000 1.008 179 E CA 0.783 57.148 56.400 -0.058 0.000 0.852 179 E CB 0.283 29.961 29.700 -0.036 0.000 0.783 179 E HN 0.656 nan 8.360 nan 0.000 0.505 180 I N 0.110 120.620 120.570 -0.101 0.000 2.729 180 I HA -0.005 4.165 4.170 -0.001 0.000 0.256 180 I C 1.832 177.761 176.117 -0.313 0.000 1.115 180 I CA 0.695 61.899 61.300 -0.161 0.000 1.446 180 I CB 0.273 38.206 38.000 -0.110 0.000 1.176 180 I HN 0.095 nan 8.210 nan 0.000 0.446 181 I N -2.559 117.774 120.570 -0.395 0.000 3.966 181 I HA 0.547 4.717 4.170 -0.001 0.000 0.324 181 I C 1.137 177.018 176.117 -0.392 0.000 1.517 181 I CA -0.038 60.810 61.300 -0.754 0.000 1.117 181 I CB 0.229 37.329 38.000 -1.500 0.000 1.190 181 I HN 0.232 nan 8.210 nan 0.000 0.466 182 G N 3.891 112.572 108.800 -0.200 0.000 2.686 182 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.329 182 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.329 182 G C 0.747 175.573 174.900 -0.123 0.000 1.187 182 G CA 1.013 46.033 45.100 -0.133 0.000 0.965 182 G HN 0.781 nan 8.290 nan 0.000 0.549 183 E N 1.925 122.082 120.200 -0.071 0.000 2.476 183 E HA 0.416 4.765 4.350 -0.001 0.000 0.196 183 E C 1.233 178.060 176.600 0.378 0.000 1.029 183 E CA 0.360 56.726 56.400 -0.057 0.000 0.896 183 E CB 0.046 29.644 29.700 -0.170 0.000 1.012 183 E HN 0.901 nan 8.360 nan 0.000 0.475 184 G N 1.434 110.405 108.800 0.284 0.000 2.664 184 G HA2 0.323 4.282 3.960 -0.001 0.000 0.242 184 G HA3 0.323 4.282 3.960 -0.001 0.000 0.242 184 G C -0.440 174.706 174.900 0.409 0.000 1.225 184 G CA -0.307 45.065 45.100 0.453 0.000 0.849 184 G HN 0.157 nan 8.290 nan 0.000 0.581 185 L N 0.003 121.437 121.223 0.352 0.000 2.354 185 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 185 L C -0.177 176.800 176.870 0.178 0.000 1.005 185 L CA -0.841 54.074 54.840 0.125 0.000 0.819 185 L CB 2.282 44.354 42.059 0.021 0.000 1.311 185 L HN 0.341 nan 8.230 nan 0.000 0.423 186 I N 2.240 122.852 120.570 0.070 0.000 2.365 186 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 186 I C -0.184 175.924 176.117 -0.016 0.000 1.004 186 I CA -0.667 60.672 61.300 0.065 0.000 1.311 186 I CB 1.755 39.740 38.000 -0.024 0.000 1.401 186 I HN 0.185 nan 8.210 nan 0.000 0.491 187 V N 8.684 128.559 119.914 -0.065 0.000 2.455 187 V HA 0.167 4.287 4.120 -0.001 0.000 0.273 187 V C -1.886 174.163 176.094 -0.075 0.000 1.045 187 V CA -1.606 60.596 62.300 -0.163 0.000 0.976 187 V CB 0.426 31.973 31.823 -0.460 0.000 0.993 187 V HN 0.598 nan 8.190 nan 0.000 0.475 188 P HA 0.085 nan 4.420 nan 0.000 0.264 188 P C -2.386 174.938 177.300 0.039 0.000 1.183 188 P CA -0.853 62.245 63.100 -0.003 0.000 0.763 188 P CB -0.358 31.345 31.700 0.005 0.000 0.807 189 P HA 0.131 nan 4.420 nan 0.000 0.267 189 P C -2.489 174.944 177.300 0.221 0.000 1.200 189 P CA -1.029 62.172 63.100 0.169 0.000 0.772 189 P CB -0.834 30.972 31.700 0.177 0.000 0.855 190 P HA 0.075 nan 4.420 nan 0.000 0.269 190 P C 0.821 178.287 177.300 0.278 0.000 1.209 190 P CA 0.223 63.487 63.100 0.273 0.000 0.776 190 P CB 0.152 32.039 31.700 0.311 0.000 0.876 191 T N -3.292 111.356 114.554 0.156 0.000 3.044 191 T HA 0.182 4.531 4.350 -0.001 0.000 0.260 191 T C 0.475 175.211 174.700 0.059 0.000 1.019 191 T CA -0.052 62.122 62.100 0.123 0.000 0.921 191 T CB -0.473 68.445 68.868 0.083 0.000 1.053 191 T HN 0.521 nan 8.240 nan 0.000 0.533 192 T N -1.663 112.903 114.554 0.021 0.000 2.906 192 T HA 0.508 4.857 4.350 -0.001 0.000 0.295 192 T C 0.601 175.232 174.700 -0.116 0.000 1.061 192 T CA -0.760 61.319 62.100 -0.036 0.000 1.000 192 T CB 2.526 71.384 68.868 -0.017 0.000 1.103 192 T HN -0.023 nan 8.240 nan 0.000 0.486 193 E N 0.485 120.595 120.200 -0.150 0.000 2.085 193 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 193 E C 1.180 177.685 176.600 -0.159 0.000 0.994 193 E CA 1.614 57.882 56.400 -0.220 0.000 0.801 193 E CB -0.013 29.590 29.700 -0.162 0.000 0.743 193 E HN 0.656 nan 8.360 nan 0.000 0.453 194 D N 0.086 120.434 120.400 -0.086 0.000 2.144 194 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 194 D C 1.851 178.132 176.300 -0.033 0.000 0.984 194 D CA 0.867 54.836 54.000 -0.052 0.000 0.834 194 D CB -0.199 40.584 40.800 -0.028 0.000 0.955 194 D HN 0.194 nan 8.370 nan 0.000 0.465 195 Q N 0.117 119.904 119.800 -0.022 0.000 2.079 195 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 195 Q C 2.040 178.060 176.000 0.034 0.000 0.974 195 Q CA 1.293 57.109 55.803 0.022 0.000 0.840 195 Q CB -0.000 28.763 28.738 0.043 0.000 0.898 195 Q HN 0.189 nan 8.270 nan 0.000 0.430 196 A N 1.226 124.023 122.820 -0.038 0.000 1.883 196 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 196 A C 2.092 179.676 177.584 0.000 0.000 1.186 196 A CA 1.726 53.741 52.037 -0.037 0.000 0.624 196 A CB -0.640 18.011 19.000 -0.582 0.000 0.822 196 A HN 0.404 nan 8.150 nan 0.000 0.444 197 R N -0.576 119.885 120.500 -0.066 0.000 2.092 197 R HA -0.040 4.300 4.340 -0.001 0.000 0.231 197 R C 2.260 178.574 176.300 0.022 0.000 1.119 197 R CA 1.384 57.471 56.100 -0.022 0.000 0.970 197 R CB -0.373 29.901 30.300 -0.045 0.000 0.864 197 R HN 0.443 nan 8.270 nan 0.000 0.440 198 A N 1.104 123.940 122.820 0.027 0.000 1.898 198 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 198 A C 1.478 179.103 177.584 0.068 0.000 1.181 198 A CA 0.653 52.713 52.037 0.038 0.000 0.620 198 A CB -0.436 18.585 19.000 0.035 0.000 0.819 198 A HN 0.372 nan 8.150 nan 0.000 0.442 202 S N 0.435 116.136 115.700 0.001 0.000 2.419 202 S HA -0.029 4.440 4.470 -0.001 0.000 0.233 202 S C 1.864 176.422 174.600 -0.070 0.000 1.016 202 S CA 1.247 59.424 58.200 -0.038 0.000 0.974 202 S CB -0.281 62.887 63.200 -0.054 0.000 0.786 202 S HN 0.535 nan 8.310 nan 0.000 0.492 203 G N 1.802 110.573 108.800 -0.048 0.000 2.233 203 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.270 203 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.270 203 G C 0.558 175.368 174.900 -0.149 0.000 1.011 203 G CA 0.746 45.804 45.100 -0.069 0.000 0.762 203 G HN 0.897 nan 8.290 nan 0.000 0.511 204 Q N -1.594 118.046 119.800 -0.268 0.000 2.360 204 Q HA 0.455 4.795 4.340 -0.001 0.000 0.202 204 Q C 0.454 176.087 176.000 -0.612 0.000 0.915 204 Q CA 0.178 55.697 55.803 -0.475 0.000 0.943 204 Q CB 0.186 28.554 28.738 -0.617 0.000 1.064 204 Q HN 0.624 nan 8.270 nan 0.000 0.511 205 Y N -0.167 120.071 120.300 -0.103 0.000 2.570 205 Y HA 0.501 5.051 4.550 -0.001 0.000 0.345 205 Y C 0.103 175.843 175.900 -0.267 0.000 1.014 205 Y CA -1.685 56.310 58.100 -0.174 0.000 1.063 205 Y CB 1.478 39.878 38.460 -0.099 0.000 1.272 205 Y HN -0.190 nan 8.280 nan 0.000 0.477 206 R N 0.838 121.140 120.500 -0.331 0.000 2.679 206 R HA 0.500 4.839 4.340 -0.001 0.000 0.269 206 R C -0.589 175.524 176.300 -0.312 0.000 1.076 206 R CA -0.024 55.774 56.100 -0.503 0.000 1.160 206 R CB 1.006 30.613 30.300 -1.155 0.000 1.054 206 R HN 0.645 nan 8.270 nan 0.000 0.507 207 S N 1.031 116.657 115.700 -0.124 0.000 2.543 207 S HA 0.296 4.766 4.470 -0.001 0.000 0.274 207 S C -0.838 173.697 174.600 -0.107 0.000 1.149 207 S CA -0.702 57.472 58.200 -0.043 0.000 0.866 207 S CB 1.338 64.522 63.200 -0.026 0.000 1.111 207 S HN 0.384 nan 8.310 nan 0.000 0.457 208 L N 2.485 123.548 121.223 -0.267 0.000 2.642 208 L HA 0.637 4.977 4.340 -0.001 0.000 0.233 208 L C 0.161 176.801 176.870 -0.384 0.000 1.077 208 L CA 1.104 55.714 54.840 -0.384 0.000 0.879 208 L CB 0.187 41.807 42.059 -0.731 0.000 1.151 208 L HN 0.824 nan 8.230 nan 0.000 0.495 209 D N -3.175 116.938 120.400 -0.478 0.000 2.725 209 D HA 0.050 4.689 4.640 -0.001 0.000 0.292 209 D C 0.283 176.316 176.300 -0.446 0.000 1.288 209 D CA -0.317 53.372 54.000 -0.518 0.000 0.784 209 D CB 0.130 40.374 40.800 -0.926 0.000 1.308 209 D HN -0.021 nan 8.370 nan 0.000 0.429 210 W N 1.003 122.236 121.300 -0.111 0.000 2.465 210 W HA 0.023 4.683 4.660 -0.001 0.000 0.268 210 W C 1.141 177.722 176.519 0.103 0.000 1.242 210 W CA 0.335 57.702 57.345 0.037 0.000 1.248 210 W CB -0.804 28.731 29.460 0.125 0.000 1.118 210 W HN 0.507 nan 8.180 nan 0.000 0.587 211 W N -1.547 119.409 121.300 -0.573 0.000 3.278 211 W HA 0.344 5.003 4.660 -0.001 0.000 0.308 211 W C -0.335 176.106 176.519 -0.130 0.000 1.253 211 W CA -0.778 56.283 57.345 -0.473 0.000 1.759 211 W CB -1.427 27.358 29.460 -1.124 0.000 1.093 211 W HN -0.176 nan 8.180 nan 0.000 0.648 212 F N 2.475 122.035 119.950 -0.649 0.000 2.550 212 F HA 0.435 4.961 4.527 -0.001 0.000 0.348 212 F C -0.780 174.912 175.800 -0.181 0.000 1.219 212 F CA -0.444 57.276 58.000 -0.466 0.000 1.203 212 F CB 0.249 38.671 39.000 -0.964 0.000 1.436 212 F HN -0.333 nan 8.300 nan 0.000 0.541 213 C N 4.360 123.816 119.300 0.259 0.000 2.411 213 C HA 0.611 5.071 4.460 -0.001 0.000 0.330 213 C C -0.701 174.444 174.990 0.258 0.000 1.224 213 C CA -0.541 58.576 59.018 0.166 0.000 1.770 213 C CB 0.660 28.368 27.740 -0.055 0.000 2.297 213 C HN 0.861 nan 8.230 nan 0.000 0.507 214 W N 2.365 123.669 121.300 0.007 0.000 3.075 214 W HA 0.697 5.356 4.660 -0.001 0.000 0.334 214 W C -1.411 175.155 176.519 0.078 0.000 1.243 214 W CA -0.834 56.525 57.345 0.023 0.000 1.170 214 W CB 0.825 30.352 29.460 0.110 0.000 1.452 214 W HN 0.692 nan 8.180 nan 0.000 0.572 215 D N -0.503 120.055 120.400 0.263 0.000 2.895 215 D HA 0.494 5.134 4.640 -0.001 0.000 0.320 215 D C -0.736 175.734 176.300 0.284 0.000 1.249 215 D CA -0.493 53.562 54.000 0.091 0.000 0.997 215 D CB 1.213 42.109 40.800 0.160 0.000 1.430 215 D HN 0.257 nan 8.370 nan 0.000 0.558 216 T N -2.231 112.435 114.554 0.187 0.000 3.410 216 T HA 0.429 4.779 4.350 -0.001 0.000 0.328 216 T C -1.969 172.824 174.700 0.155 0.000 1.567 216 T CA -0.885 61.350 62.100 0.225 0.000 1.626 216 T CB 0.914 69.910 68.868 0.213 0.000 0.939 216 T HN 0.322 nan 8.240 nan 0.000 0.656 217 P HA 0.341 nan 4.420 nan 0.000 0.251 217 P C 0.469 177.829 177.300 0.100 0.000 1.223 217 P CA -0.129 63.033 63.100 0.104 0.000 0.796 217 P CB 0.133 31.888 31.700 0.091 0.000 1.068 218 A N 1.079 123.985 122.820 0.143 0.000 2.354 218 A HA 0.465 4.785 4.320 -0.001 0.000 0.269 218 A C 0.707 178.366 177.584 0.126 0.000 1.109 218 A CA -0.244 51.885 52.037 0.152 0.000 0.800 218 A CB 0.150 19.329 19.000 0.299 0.000 1.045 218 A HN 0.300 nan 8.150 nan 0.000 0.489 219 S N 1.753 117.507 115.700 0.090 0.000 2.585 219 S HA 0.203 4.672 4.470 -0.001 0.000 0.273 219 S C 1.155 175.787 174.600 0.054 0.000 1.339 219 S CA 0.109 58.345 58.200 0.059 0.000 1.028 219 S CB 0.800 64.023 63.200 0.038 0.000 0.906 219 S HN 0.861 nan 8.310 nan 0.000 0.528 220 R N 1.372 121.888 120.500 0.026 0.000 2.119 220 R HA -0.202 4.137 4.340 -0.001 0.000 0.246 220 R C 1.253 177.541 176.300 -0.020 0.000 1.146 220 R CA 2.468 58.567 56.100 -0.002 0.000 0.962 220 R CB -0.658 29.637 30.300 -0.010 0.000 0.863 220 R HN 0.832 nan 8.270 nan 0.000 0.442 221 D N 0.223 120.616 120.400 -0.012 0.000 2.117 221 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 221 D C 1.317 177.598 176.300 -0.031 0.000 0.987 221 D CA 1.353 55.336 54.000 -0.029 0.000 0.829 221 D CB -0.257 40.530 40.800 -0.021 0.000 0.961 221 D HN 0.378 nan 8.370 nan 0.000 0.460 222 D N 0.547 120.956 120.400 0.016 0.000 2.117 222 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 222 D C 2.372 178.715 176.300 0.073 0.000 0.982 222 D CA 0.394 54.430 54.000 0.060 0.000 0.828 222 D CB -0.103 40.773 40.800 0.127 0.000 0.967 222 D HN 0.072 nan 8.370 nan 0.000 0.464 223 V N 1.403 121.340 119.914 0.037 0.000 2.307 223 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 223 V C 2.283 178.224 176.094 -0.254 0.000 1.045 223 V CA 1.606 63.814 62.300 -0.154 0.000 1.024 223 V CB -0.434 31.308 31.823 -0.135 0.000 0.651 223 V HN 0.173 nan 8.190 nan 0.000 0.449 224 E N -0.305 119.787 120.200 -0.179 0.000 2.153 224 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 224 E C 2.223 178.661 176.600 -0.269 0.000 0.988 224 E CA 1.202 57.479 56.400 -0.205 0.000 0.811 224 E CB -0.075 29.540 29.700 -0.141 0.000 0.746 224 E HN 0.689 nan 8.360 nan 0.000 0.466 225 E N 0.692 120.727 120.200 -0.275 0.000 2.077 225 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 225 E C 2.024 178.120 176.600 -0.840 0.000 0.989 225 E CA 0.986 57.121 56.400 -0.442 0.000 0.800 225 E CB -0.023 29.502 29.700 -0.290 0.000 0.746 225 E HN 0.215 nan 8.360 nan 0.000 0.452 226 A N 1.187 123.674 122.820 -0.556 0.000 1.930 226 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 226 A C 2.181 179.506 177.584 -0.432 0.000 1.175 226 A CA 1.372 53.113 52.037 -0.494 0.000 0.627 226 A CB -0.439 18.551 19.000 -0.017 0.000 0.815 226 A HN 0.186 nan 8.150 nan 0.000 0.443 227 R N -0.429 119.834 120.500 -0.396 0.000 2.148 227 R HA -0.042 4.298 4.340 -0.001 0.000 0.223 227 R C 2.315 178.464 176.300 -0.252 0.000 1.088 227 R CA 1.123 57.046 56.100 -0.295 0.000 0.985 227 R CB -0.218 29.914 30.300 -0.281 0.000 0.880 227 R HN 0.561 nan 8.270 nan 0.000 0.451 228 R N -0.324 119.972 120.500 -0.339 0.000 2.115 228 R HA -0.144 4.196 4.340 -0.001 0.000 0.230 228 R C 1.395 177.602 176.300 -0.155 0.000 1.111 228 R CA 1.433 57.383 56.100 -0.251 0.000 0.976 228 R CB -0.298 29.838 30.300 -0.273 0.000 0.870 228 R HN 0.370 nan 8.270 nan 0.000 0.445 229 Y N 0.682 120.918 120.300 -0.107 0.000 2.181 229 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 229 Y C 2.283 178.125 175.900 -0.096 0.000 1.146 229 Y CA 0.741 58.772 58.100 -0.115 0.000 1.164 229 Y CB -0.191 38.192 38.460 -0.128 0.000 0.982 229 Y HN 0.020 nan 8.280 nan 0.000 0.515 230 L N -0.079 121.173 121.223 0.049 0.000 2.093 230 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 230 L C 2.684 179.542 176.870 -0.020 0.000 1.085 230 L CA 1.145 55.988 54.840 0.004 0.000 0.755 230 L CB -0.481 41.563 42.059 -0.026 0.000 0.904 230 L HN 0.182 nan 8.230 nan 0.000 0.435 231 R N 0.692 121.165 120.500 -0.044 0.000 2.081 231 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 231 R C 2.468 178.751 176.300 -0.028 0.000 1.131 231 R CA 1.619 57.691 56.100 -0.045 0.000 0.960 231 R CB -0.147 30.115 30.300 -0.064 0.000 0.856 231 R HN 0.219 nan 8.270 nan 0.000 0.436 232 R N 0.054 120.543 120.500 -0.017 0.000 2.081 232 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 232 R C 2.112 178.404 176.300 -0.015 0.000 1.131 232 R CA 1.559 57.653 56.100 -0.011 0.000 0.960 232 R CB -0.335 29.968 30.300 0.005 0.000 0.856 232 R HN 0.308 nan 8.270 nan 0.000 0.436 233 A N 0.490 123.302 122.820 -0.013 0.000 1.972 233 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 233 A C 2.216 179.790 177.584 -0.017 0.000 1.169 233 A CA 1.639 53.663 52.037 -0.022 0.000 0.635 233 A CB -0.601 18.387 19.000 -0.021 0.000 0.810 233 A HN 0.535 nan 8.150 nan 0.000 0.446 234 A N -0.858 121.952 122.820 -0.016 0.000 2.169 234 A HA 0.153 4.473 4.320 -0.001 0.000 0.212 234 A C 0.940 178.515 177.584 -0.014 0.000 1.153 234 A CA 0.434 52.462 52.037 -0.015 0.000 0.756 234 A CB -0.196 18.792 19.000 -0.020 0.000 0.813 234 A HN 0.583 nan 8.150 nan 0.000 0.471 235 E N 1.083 121.274 120.200 -0.015 0.000 2.229 235 E HA 0.208 4.558 4.350 -0.001 0.000 0.283 235 E C -0.146 176.450 176.600 -0.007 0.000 1.030 235 E CA -0.508 55.884 56.400 -0.012 0.000 0.836 235 E CB 0.441 30.133 29.700 -0.014 0.000 1.068 235 E HN 0.275 nan 8.360 nan 0.000 0.401 236 K N 5.793 126.190 120.400 -0.004 0.000 2.412 236 K HA 0.146 4.466 4.320 -0.001 0.000 0.281 236 K C -2.042 174.560 176.600 0.004 0.000 1.027 236 K CA -1.459 54.829 56.287 0.001 0.000 0.989 236 K CB 0.443 32.944 32.500 0.003 0.000 0.935 236 K HN 0.377 nan 8.250 nan 0.000 0.475 237 P HA -0.028 nan 4.420 nan 0.000 0.267 237 P C -0.277 177.032 177.300 0.014 0.000 1.200 237 P CA -0.000 63.107 63.100 0.012 0.000 0.772 237 P CB 1.040 32.752 31.700 0.021 0.000 0.855 238 A N 2.896 125.724 122.820 0.012 0.000 1.897 238 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 238 A C 0.985 178.581 177.584 0.019 0.000 1.181 238 A CA 1.354 53.398 52.037 0.012 0.000 0.620 238 A CB -0.318 18.687 19.000 0.008 0.000 0.821 238 A HN 0.628 nan 8.150 nan 0.000 0.443 239 K N 0.041 120.454 120.400 0.023 0.000 2.501 239 K HA 0.508 4.828 4.320 -0.001 0.000 0.252 239 K C -1.728 174.899 176.600 0.044 0.000 0.934 239 K CA -0.591 55.715 56.287 0.031 0.000 0.797 239 K CB 1.106 33.619 32.500 0.022 0.000 1.270 239 K HN 0.192 nan 8.250 nan 0.000 0.431 240 L N 5.282 126.544 121.223 0.066 0.000 2.331 240 L HA 0.206 4.546 4.340 -0.001 0.000 0.278 240 L C 1.722 178.652 176.870 0.099 0.000 1.106 240 L CA -0.504 54.393 54.840 0.095 0.000 0.824 240 L CB 0.759 42.900 42.059 0.137 0.000 1.142 240 L HN 0.678 nan 8.230 nan 0.000 0.443 241 L N 2.799 124.080 121.223 0.097 0.000 2.187 241 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 241 L C 2.136 179.063 176.870 0.095 0.000 1.100 241 L CA 1.405 56.291 54.840 0.076 0.000 0.765 241 L CB -0.488 41.616 42.059 0.076 0.000 0.904 241 L HN 0.664 nan 8.230 nan 0.000 0.437 242 Y N 1.027 121.354 120.300 0.045 0.000 2.224 242 Y HA -0.249 4.300 4.550 -0.001 0.000 0.289 242 Y C 2.343 178.266 175.900 0.038 0.000 1.146 242 Y CA 1.679 59.812 58.100 0.056 0.000 1.182 242 Y CB -0.093 38.407 38.460 0.067 0.000 0.983 242 Y HN 0.205 nan 8.280 nan 0.000 0.524 243 E N 0.327 120.524 120.200 -0.005 0.000 2.017 243 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 243 E C 1.944 178.450 176.600 -0.156 0.000 0.997 243 E CA 1.701 58.051 56.400 -0.084 0.000 0.804 243 E CB -0.237 29.500 29.700 0.062 0.000 0.757 243 E HN 0.678 nan 8.360 nan 0.000 0.448 244 E N 1.056 121.203 120.200 -0.088 0.000 2.338 244 E HA -0.002 4.347 4.350 -0.001 0.000 0.197 244 E C 0.840 177.364 176.600 -0.126 0.000 1.007 244 E CA 0.213 56.561 56.400 -0.088 0.000 0.849 244 E CB -0.039 29.632 29.700 -0.048 0.000 0.774 244 E HN 0.128 nan 8.360 nan 0.000 0.506 245 A N 0.000 122.716 122.820 -0.173 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 51.925 52.037 -0.188 0.000 0.836 245 A CB 0.000 18.893 19.000 -0.179 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486