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 19hc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALEPTDSGA PSAIVMFPVG EKPNPKGAAM KPVVFNHLIH EKKIADCETC DATA SEQUENCE HHTGDPVSCS TCHTVEGKAE GDYITLDRAM HATDIAARAK GNTPTSCVSC DATA SEQUENCE HQSETKERRE CAGCHAITTP KDDEAWCATC HDITPSMTPS EMQKGIAGTL DATA SEQUENCE LPGDNEALAA ETVLAEATVA PVSPMLAPYK VVIDALADKY EPSDFTHRRH DATA SEQUENCE LTSLMESIKD DKLAQAFHDK PEILCATCHH RSPLSLTPPK CGSCHTKEID DATA SEQUENCE AADPGRPNLM AAYHLECMGC HKGMAVARPR DTDCTTCHKA AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 A N 0.666 123.488 122.820 0.004 0.000 2.380 2 A HA 0.852 5.173 4.320 0.001 0.000 0.315 2 A C -0.430 177.156 177.584 0.003 0.000 1.101 2 A CA -0.569 51.471 52.037 0.005 0.000 0.771 2 A CB 0.718 19.721 19.000 0.005 0.000 1.287 2 A HN 1.090 nan 8.150 nan 0.000 0.436 3 L N 0.207 121.432 121.223 0.003 0.000 2.448 3 L HA 0.417 4.757 4.340 0.001 0.000 0.258 3 L C 0.880 177.751 176.870 0.002 0.000 1.104 3 L CA -0.700 54.140 54.840 0.001 0.000 0.800 3 L CB 0.557 42.616 42.059 0.001 0.000 1.241 3 L HN 0.882 nan 8.230 nan 0.000 0.472 4 E N 1.483 121.683 120.200 0.001 0.000 2.415 4 E HA 0.099 4.450 4.350 0.001 0.000 0.260 4 E C -2.292 174.312 176.600 0.008 0.000 1.016 4 E CA -1.476 54.926 56.400 0.003 0.000 0.924 4 E CB 0.713 30.414 29.700 0.001 0.000 0.961 4 E HN 0.202 nan 8.360 nan 0.000 0.459 5 P HA 0.020 nan 4.420 nan 0.000 0.271 5 P C -0.736 176.573 177.300 0.015 0.000 1.218 5 P CA -0.218 62.887 63.100 0.008 0.000 0.780 5 P CB 0.882 32.584 31.700 0.004 0.000 0.901 6 T N -1.902 112.663 114.554 0.019 0.000 2.874 6 T HA 0.222 4.572 4.350 0.001 0.000 0.281 6 T C 0.709 175.427 174.700 0.029 0.000 0.994 6 T CA -0.465 61.658 62.100 0.037 0.000 1.015 6 T CB 0.642 69.545 68.868 0.058 0.000 1.028 6 T HN 0.173 nan 8.240 nan 0.000 0.523 7 D N 0.593 121.018 120.400 0.042 0.000 2.183 7 D HA -0.067 4.573 4.640 0.001 0.000 0.203 7 D C 2.400 178.721 176.300 0.035 0.000 0.969 7 D CA 1.581 55.602 54.000 0.035 0.000 0.842 7 D CB -0.342 40.482 40.800 0.040 0.000 0.957 7 D HN 0.718 nan 8.370 nan 0.000 0.484 8 S N -0.922 114.811 115.700 0.054 0.000 2.406 8 S HA 0.081 4.552 4.470 0.001 0.000 0.228 8 S C 1.906 176.503 174.600 -0.005 0.000 1.020 8 S CA 1.352 59.579 58.200 0.045 0.000 0.965 8 S CB 0.169 63.432 63.200 0.106 0.000 0.798 8 S HN 0.319 nan 8.310 nan 0.000 0.488 9 G N 0.870 109.657 108.800 -0.023 0.000 2.213 9 G HA2 -0.053 3.907 3.960 0.001 0.000 0.226 9 G HA3 -0.053 3.907 3.960 0.001 0.000 0.226 9 G C 0.314 175.160 174.900 -0.090 0.000 0.992 9 G CA 0.006 45.079 45.100 -0.045 0.000 0.632 9 G HN 1.266 nan 8.290 nan 0.000 0.511 10 A N 1.126 123.842 122.820 -0.173 0.000 2.406 10 A HA 0.640 4.960 4.320 0.001 0.000 0.243 10 A C -1.482 175.993 177.584 -0.183 0.000 1.082 10 A CA -0.256 51.602 52.037 -0.298 0.000 0.786 10 A CB -0.084 18.395 19.000 -0.869 0.000 1.029 10 A HN 0.224 nan 8.150 nan 0.000 0.495 11 P HA 0.066 nan 4.420 nan 0.000 0.266 11 P C 0.888 178.185 177.300 -0.004 0.000 1.195 11 P CA 0.198 63.279 63.100 -0.033 0.000 0.768 11 P CB 0.767 32.472 31.700 0.007 0.000 0.838 12 S N 1.817 117.529 115.700 0.020 0.000 2.383 12 S HA -0.024 4.446 4.470 0.001 0.000 0.229 12 S C 0.680 175.318 174.600 0.063 0.000 1.030 12 S CA 1.372 59.599 58.200 0.044 0.000 1.002 12 S CB -0.374 62.840 63.200 0.023 0.000 0.829 12 S HN 0.673 nan 8.310 nan 0.000 0.467 13 A N -0.366 122.488 122.820 0.055 0.000 2.539 13 A HA 0.761 5.082 4.320 0.001 0.000 0.296 13 A C -1.382 176.254 177.584 0.087 0.000 1.073 13 A CA -0.702 51.372 52.037 0.061 0.000 0.700 13 A CB 1.192 20.202 19.000 0.016 0.000 1.296 13 A HN 0.351 nan 8.150 nan 0.000 0.405 14 I N 1.218 121.864 120.570 0.126 0.000 2.569 14 I HA 0.364 4.535 4.170 0.001 0.000 0.290 14 I C -0.726 175.432 176.117 0.069 0.000 1.088 14 I CA -0.968 60.405 61.300 0.121 0.000 1.047 14 I CB 2.313 40.424 38.000 0.184 0.000 1.237 14 I HN 0.370 nan 8.210 nan 0.000 0.421 15 V N 6.341 126.269 119.914 0.024 0.000 2.530 15 V HA 0.342 4.462 4.120 0.001 0.000 0.282 15 V C 0.231 176.224 176.094 -0.168 0.000 1.048 15 V CA -0.176 62.039 62.300 -0.142 0.000 0.997 15 V CB 1.004 32.687 31.823 -0.233 0.000 0.987 15 V HN 0.610 nan 8.190 nan 0.000 0.477 16 M N 5.527 124.970 119.600 -0.261 0.000 2.205 16 M HA 0.565 5.045 4.480 0.001 0.000 0.344 16 M C -1.117 175.017 176.300 -0.277 0.000 1.085 16 M CA 0.041 55.248 55.300 -0.156 0.000 1.001 16 M CB 1.357 33.885 32.600 -0.119 0.000 1.626 16 M HN 0.434 nan 8.290 nan 0.000 0.442 17 F N 2.838 122.800 119.950 0.020 0.000 2.575 17 F HA 0.547 5.074 4.527 0.000 0.000 0.330 17 F C -1.772 174.052 175.800 0.039 0.000 1.056 17 F CA -1.999 56.022 58.000 0.034 0.000 0.964 17 F CB 1.281 40.298 39.000 0.029 0.000 1.258 17 F HN 0.374 nan 8.300 nan 0.000 0.484 18 P HA 0.116 nan 4.420 nan 0.000 0.252 18 P C -0.711 176.673 177.300 0.141 0.000 1.727 18 P CA 0.202 63.402 63.100 0.165 0.000 1.134 18 P CB 0.195 31.984 31.700 0.147 0.000 1.876 19 V N 2.837 122.828 119.914 0.129 0.000 2.488 19 V HA 0.621 4.741 4.120 0.001 0.000 0.277 19 V C 1.107 177.243 176.094 0.070 0.000 1.046 19 V CA 0.636 62.991 62.300 0.092 0.000 0.986 19 V CB 0.850 32.724 31.823 0.085 0.000 0.989 19 V HN 0.724 nan 8.190 nan 0.000 0.475 20 G N 3.630 112.462 108.800 0.052 0.000 2.606 20 G HA2 0.496 4.457 3.960 0.001 0.000 0.300 20 G HA3 0.496 4.457 3.960 0.001 0.000 0.300 20 G C -0.194 174.724 174.900 0.031 0.000 1.360 20 G CA -0.260 44.867 45.100 0.045 0.000 0.783 20 G HN 0.388 nan 8.290 nan 0.000 0.484 21 E N -0.095 120.122 120.200 0.029 0.000 2.216 21 E HA 0.085 4.435 4.350 0.001 0.000 0.192 21 E C 0.656 177.268 176.600 0.020 0.000 0.973 21 E CA 0.486 56.899 56.400 0.021 0.000 0.851 21 E CB 0.103 29.815 29.700 0.021 0.000 0.804 21 E HN 0.396 nan 8.360 nan 0.000 0.477 22 K N 2.384 122.799 120.400 0.025 0.000 2.412 22 K HA 0.147 4.467 4.320 0.001 0.000 0.281 22 K C -2.302 174.310 176.600 0.020 0.000 1.027 22 K CA -1.389 54.911 56.287 0.022 0.000 0.989 22 K CB 0.017 32.533 32.500 0.026 0.000 0.935 22 K HN -0.114 nan 8.250 nan 0.000 0.475 23 P HA -0.048 nan 4.420 nan 0.000 0.264 23 P C -0.570 176.740 177.300 0.016 0.000 1.183 23 P CA 0.185 63.293 63.100 0.012 0.000 0.763 23 P CB 0.359 32.064 31.700 0.010 0.000 0.807 24 N N 3.344 122.054 118.700 0.017 0.000 2.733 24 N HA 0.159 4.900 4.740 0.001 0.000 0.271 24 N C -1.884 173.637 175.510 0.019 0.000 1.720 24 N CA -1.970 51.093 53.050 0.022 0.000 0.803 24 N CB 0.402 38.908 38.487 0.032 0.000 1.208 24 N HN 0.125 nan 8.380 nan 0.000 0.498 25 P HA -0.074 nan 4.420 nan 0.000 0.222 25 P C 0.385 177.695 177.300 0.015 0.000 1.147 25 P CA 1.021 64.127 63.100 0.011 0.000 0.790 25 P CB 0.491 32.196 31.700 0.009 0.000 0.780 26 K N -1.027 119.385 120.400 0.019 0.000 2.374 26 K HA 0.239 4.559 4.320 0.001 0.000 0.196 26 K C 0.952 177.570 176.600 0.029 0.000 1.023 26 K CA 0.484 56.784 56.287 0.021 0.000 1.103 26 K CB -0.096 32.415 32.500 0.019 0.000 0.848 26 K HN 0.093 nan 8.250 nan 0.000 0.528 27 G N 2.159 110.979 108.800 0.034 0.000 2.295 27 G HA2 -0.305 3.655 3.960 0.001 0.000 0.287 27 G HA3 -0.305 3.655 3.960 0.001 0.000 0.287 27 G C 0.079 175.007 174.900 0.047 0.000 1.055 27 G CA 0.212 45.341 45.100 0.050 0.000 0.922 27 G HN 0.405 nan 8.290 nan 0.000 0.503 28 A N -0.243 122.600 122.820 0.038 0.000 2.444 28 A HA 0.893 5.214 4.320 0.001 0.000 0.287 28 A C 0.862 178.468 177.584 0.037 0.000 1.195 28 A CA 1.216 53.271 52.037 0.031 0.000 0.858 28 A CB 0.090 19.105 19.000 0.025 0.000 1.117 28 A HN 2.401 nan 8.150 nan 0.000 0.521 29 A N 3.408 126.247 122.820 0.033 0.000 2.522 29 A HA 0.594 4.914 4.320 0.001 0.000 0.291 29 A C -0.384 177.206 177.584 0.009 0.000 1.039 29 A CA -0.796 51.262 52.037 0.035 0.000 0.643 29 A CB 0.318 19.361 19.000 0.072 0.000 1.310 29 A HN 0.629 nan 8.150 nan 0.000 0.436 30 M N 0.903 120.489 119.600 -0.022 0.000 2.167 30 M HA 0.219 4.700 4.480 0.001 0.000 0.300 30 M C 0.503 176.820 176.300 0.028 0.000 1.171 30 M CA 0.374 55.617 55.300 -0.096 0.000 1.171 30 M CB -0.295 32.075 32.600 -0.384 0.000 1.396 30 M HN 0.682 nan 8.290 nan 0.000 0.466 31 K N 1.093 121.524 120.400 0.052 0.000 2.436 31 K HA 0.160 4.480 4.320 0.001 0.000 0.275 31 K C -2.283 174.412 176.600 0.160 0.000 0.999 31 K CA -1.176 55.169 56.287 0.097 0.000 0.980 31 K CB -0.409 32.142 32.500 0.085 0.000 0.919 31 K HN 0.301 nan 8.250 nan 0.000 0.484 32 P HA -0.040 nan 4.420 nan 0.000 0.269 32 P C -0.817 176.390 177.300 -0.154 0.000 1.217 32 P CA -0.191 62.814 63.100 -0.158 0.000 0.783 32 P CB 0.527 31.924 31.700 -0.505 0.000 0.898 33 V N 3.146 122.922 119.914 -0.230 0.000 2.394 33 V HA 0.154 4.274 4.120 0.001 0.000 0.282 33 V C 0.146 176.142 176.094 -0.163 0.000 1.031 33 V CA -0.514 61.645 62.300 -0.233 0.000 0.881 33 V CB 1.709 33.344 31.823 -0.313 0.000 0.982 33 V HN 0.198 nan 8.190 nan 0.000 0.451 34 V N 6.242 126.093 119.914 -0.104 0.000 2.353 34 V HA 0.281 4.401 4.120 0.001 0.000 0.264 34 V C -0.263 175.852 176.094 0.036 0.000 1.049 34 V CA -0.290 61.985 62.300 -0.041 0.000 0.896 34 V CB 0.643 32.439 31.823 -0.046 0.000 1.025 34 V HN 0.678 nan 8.190 nan 0.000 0.475 35 F N 5.242 125.142 119.950 -0.083 0.000 2.411 35 F HA 0.436 4.963 4.527 0.000 0.000 0.350 35 F C 0.649 176.456 175.800 0.013 0.000 1.114 35 F CA -0.616 57.343 58.000 -0.068 0.000 1.135 35 F CB 0.899 39.828 39.000 -0.117 0.000 1.120 35 F HN 0.438 nan 8.300 nan 0.000 0.495 36 N N 5.436 123.824 118.700 -0.521 0.000 2.663 36 N HA -0.027 4.713 4.740 0.001 0.000 0.250 36 N C 1.207 176.389 175.510 -0.547 0.000 1.129 36 N CA 0.311 53.146 53.050 -0.358 0.000 0.995 36 N CB -0.282 38.093 38.487 -0.187 0.000 1.324 36 N HN 0.785 nan 8.380 nan 0.000 0.512 37 H N 2.619 121.440 119.070 -0.416 0.000 2.353 37 H HA -0.125 4.432 4.556 0.000 0.000 0.300 37 H C 1.640 176.934 175.328 -0.057 0.000 1.090 37 H CA 1.169 57.108 56.048 -0.181 0.000 1.327 37 H CB 0.451 30.286 29.762 0.122 0.000 1.383 37 H HN 0.477 nan 8.280 nan 0.000 0.508 38 L N 0.957 122.234 121.223 0.090 0.000 1.990 38 L HA -0.186 4.155 4.340 0.001 0.000 0.213 38 L C 2.517 179.383 176.870 -0.007 0.000 1.072 38 L CA 1.581 56.458 54.840 0.061 0.000 0.755 38 L CB -0.776 41.297 42.059 0.022 0.000 0.889 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 I N -1.336 119.187 120.570 -0.078 0.000 2.286 39 I HA -0.315 3.855 4.170 0.001 0.000 0.248 39 I C 2.334 178.335 176.117 -0.193 0.000 1.115 39 I CA 1.326 62.540 61.300 -0.143 0.000 1.392 39 I CB -0.418 37.464 38.000 -0.197 0.000 1.065 39 I HN 0.420 nan 8.210 nan 0.000 0.418 40 H N 0.648 119.585 119.070 -0.222 0.000 2.299 40 H HA -0.179 4.377 4.556 0.000 0.000 0.302 40 H C 2.158 177.431 175.328 -0.092 0.000 1.078 40 H CA 1.798 57.745 56.048 -0.167 0.000 1.323 40 H CB -0.087 29.543 29.762 -0.220 0.000 1.381 40 H HN 0.418 nan 8.280 nan 0.000 0.498 41 E N 1.213 121.426 120.200 0.021 0.000 2.268 41 E HA -0.164 4.187 4.350 0.001 0.000 0.195 41 E C 1.470 178.098 176.600 0.048 0.000 0.995 41 E CA 0.957 57.392 56.400 0.060 0.000 0.836 41 E CB -0.086 29.704 29.700 0.151 0.000 0.763 41 E HN 0.372 nan 8.360 nan 0.000 0.491 42 K N 0.069 120.479 120.400 0.018 0.000 2.365 42 K HA -0.003 4.317 4.320 0.001 0.000 0.199 42 K C 1.874 178.469 176.600 -0.009 0.000 1.045 42 K CA 0.600 56.889 56.287 0.004 0.000 0.962 42 K CB 0.193 32.685 32.500 -0.013 0.000 0.759 42 K HN -0.034 nan 8.250 nan 0.000 0.469 43 K N 0.065 120.452 120.400 -0.021 0.000 2.313 43 K HA 0.157 4.478 4.320 0.001 0.000 0.197 43 K C 0.341 176.943 176.600 0.003 0.000 1.061 43 K CA 0.348 56.618 56.287 -0.027 0.000 0.980 43 K CB 0.782 33.239 32.500 -0.072 0.000 0.888 43 K HN -0.023 nan 8.250 nan 0.000 0.502 44 I N 1.372 121.957 120.570 0.025 0.000 2.328 44 I HA 0.201 4.372 4.170 0.001 0.000 0.287 44 I C 1.207 177.354 176.117 0.051 0.000 1.012 44 I CA -0.402 60.925 61.300 0.045 0.000 1.195 44 I CB 0.742 38.786 38.000 0.073 0.000 1.350 44 I HN -0.102 nan 8.210 nan 0.000 0.464 45 A N 5.124 127.969 122.820 0.043 0.000 1.883 45 A HA -0.167 4.153 4.320 0.001 0.000 0.217 45 A C 0.880 178.497 177.584 0.055 0.000 1.186 45 A CA 1.405 53.468 52.037 0.043 0.000 0.624 45 A CB -0.240 18.780 19.000 0.032 0.000 0.822 45 A HN 0.705 nan 8.150 nan 0.000 0.444 46 D N -1.781 118.653 120.400 0.057 0.000 2.280 46 D HA 0.334 4.974 4.640 0.001 0.000 0.236 46 D C 0.853 177.208 176.300 0.091 0.000 1.082 46 D CA -0.519 53.520 54.000 0.065 0.000 0.834 46 D CB 0.947 41.779 40.800 0.053 0.000 1.100 46 D HN 0.182 nan 8.370 nan 0.000 0.486 47 C N 2.922 122.291 119.300 0.114 0.000 2.413 47 C HA -0.096 4.365 4.460 0.001 0.000 0.277 47 C C 2.182 177.292 174.990 0.199 0.000 1.265 47 C CA 0.428 59.557 59.018 0.185 0.000 1.752 47 C CB -0.657 27.179 27.740 0.160 0.000 1.998 47 C HN 0.721 nan 8.230 nan 0.000 0.489 48 E N 0.181 120.459 120.200 0.130 0.000 2.347 48 E HA -0.125 4.225 4.350 0.001 0.000 0.196 48 E C 1.993 178.656 176.600 0.106 0.000 1.008 48 E CA 0.923 57.396 56.400 0.121 0.000 0.852 48 E CB -0.136 29.614 29.700 0.083 0.000 0.783 48 E HN 0.630 nan 8.360 nan 0.000 0.505 49 T N 0.116 114.718 114.554 0.079 0.000 2.720 49 T HA -0.198 4.152 4.350 0.001 0.000 0.268 49 T C 1.947 176.667 174.700 0.032 0.000 1.037 49 T CA 1.210 63.341 62.100 0.052 0.000 1.144 49 T CB -0.183 68.709 68.868 0.040 0.000 0.864 49 T HN 0.330 nan 8.240 nan 0.000 0.444 50 C N -0.032 119.266 119.300 -0.003 0.000 2.538 50 C HA 0.096 4.556 4.460 0.001 0.000 0.281 50 C C 1.401 176.335 174.990 -0.093 0.000 1.320 50 C CA -0.404 58.545 59.018 -0.115 0.000 1.714 50 C CB -0.729 26.838 27.740 -0.287 0.000 2.095 50 C HN 0.554 nan 8.230 nan 0.000 0.497 51 H N 1.736 120.832 119.070 0.043 0.000 2.855 51 H HA 0.070 4.626 4.556 0.001 0.000 0.238 51 H C 1.166 176.477 175.328 -0.029 0.000 1.847 51 H CA 0.329 56.375 56.048 -0.004 0.000 1.368 51 H CB -0.495 29.263 29.762 -0.005 0.000 1.758 51 H HN 0.775 nan 8.280 nan 0.000 0.546 52 H N -0.175 118.939 119.070 0.075 0.000 2.518 52 H HA -0.115 4.441 4.556 0.001 0.000 0.289 52 H C 1.653 177.010 175.328 0.048 0.000 1.051 52 H CA 1.446 57.523 56.048 0.048 0.000 1.280 52 H CB 0.048 29.826 29.762 0.025 0.000 1.380 52 H HN 0.326 nan 8.280 nan 0.000 0.566 53 T N -4.331 109.974 114.554 -0.417 0.000 3.129 53 T HA 0.361 4.711 4.350 0.001 0.000 0.251 53 T C 1.835 176.477 174.700 -0.097 0.000 1.117 53 T CA 0.277 62.228 62.100 -0.249 0.000 1.034 53 T CB 0.032 68.717 68.868 -0.305 0.000 0.968 53 T HN 0.750 nan 8.240 nan 0.000 0.526 54 G N 1.151 109.921 108.800 -0.050 0.000 2.254 54 G HA2 -0.170 3.790 3.960 0.001 0.000 0.225 54 G HA3 -0.170 3.790 3.960 0.001 0.000 0.225 54 G C -0.373 174.501 174.900 -0.043 0.000 1.003 54 G CA -0.038 45.050 45.100 -0.020 0.000 0.622 54 G HN 0.605 nan 8.290 nan 0.000 0.507 55 D N 1.825 122.182 120.400 -0.072 0.000 2.192 55 D HA 0.487 5.127 4.640 0.001 0.000 0.246 55 D C -2.825 173.373 176.300 -0.170 0.000 1.042 55 D CA -1.295 52.643 54.000 -0.103 0.000 0.847 55 D CB 2.088 42.837 40.800 -0.085 0.000 1.186 55 D HN 0.048 nan 8.370 nan 0.000 0.461 56 P HA 0.080 nan 4.420 nan 0.000 0.247 56 P C -0.397 176.751 177.300 -0.253 0.000 1.756 56 P CA -0.295 62.449 63.100 -0.594 0.000 1.117 56 P CB 0.372 31.747 31.700 -0.542 0.000 1.869 57 V N -0.209 119.649 119.914 -0.094 0.000 3.001 57 V HA 0.739 4.859 4.120 0.001 0.000 0.314 57 V C 0.136 176.261 176.094 0.052 0.000 1.099 57 V CA -1.328 60.958 62.300 -0.023 0.000 0.989 57 V CB 1.842 33.641 31.823 -0.040 0.000 1.040 57 V HN 0.322 nan 8.190 nan 0.000 0.434 58 S N 0.716 116.439 115.700 0.039 0.000 2.549 58 S HA 0.075 4.545 4.470 0.001 0.000 0.283 58 S C 1.238 175.863 174.600 0.042 0.000 1.320 58 S CA 0.149 58.380 58.200 0.051 0.000 1.058 58 S CB 0.352 63.578 63.200 0.044 0.000 0.882 58 S HN 1.064 nan 8.310 nan 0.000 0.498 59 C N 2.577 121.904 119.300 0.045 0.000 2.396 59 C HA -0.122 4.338 4.460 0.001 0.000 0.277 59 C C 2.961 178.012 174.990 0.102 0.000 1.231 59 C CA 1.121 60.194 59.018 0.092 0.000 1.775 59 C CB -2.099 25.675 27.740 0.056 0.000 2.036 59 C HN 1.051 nan 8.230 nan 0.000 0.484 60 S N 0.968 116.708 115.700 0.066 0.000 2.607 60 S HA -0.076 4.394 4.470 0.001 0.000 0.224 60 S C 1.402 176.018 174.600 0.027 0.000 0.969 60 S CA 1.217 59.458 58.200 0.069 0.000 0.927 60 S CB -0.944 62.298 63.200 0.070 0.000 0.772 60 S HN 0.809 nan 8.310 nan 0.000 0.533 61 T N -1.858 112.697 114.554 0.002 0.000 2.915 61 T HA 0.000 4.350 4.350 0.001 0.000 0.269 61 T C 1.669 176.327 174.700 -0.071 0.000 1.071 61 T CA 1.079 63.162 62.100 -0.028 0.000 1.132 61 T CB -0.806 68.041 68.868 -0.035 0.000 0.878 61 T HN 0.540 nan 8.240 nan 0.000 0.479 62 C N 0.024 119.253 119.300 -0.119 0.000 2.800 62 C HA 0.291 4.751 4.460 0.001 0.000 0.379 62 C C 0.773 175.612 174.990 -0.252 0.000 1.304 62 C CA -0.553 58.319 59.018 -0.244 0.000 1.960 62 C CB -0.462 27.038 27.740 -0.401 0.000 2.599 62 C HN 0.563 nan 8.230 nan 0.000 0.578 63 H N 2.266 121.333 119.070 -0.006 0.000 2.628 63 H HA 0.257 4.814 4.556 0.001 0.000 0.250 63 H C 0.389 175.725 175.328 0.014 0.000 1.442 63 H CA 0.189 56.240 56.048 0.005 0.000 1.282 63 H CB 0.168 29.934 29.762 0.007 0.000 1.487 63 H HN 0.464 nan 8.280 nan 0.000 0.544 64 T N -2.287 112.332 114.554 0.109 0.000 2.816 64 T HA 0.158 4.508 4.350 0.001 0.000 0.282 64 T C 1.821 176.580 174.700 0.098 0.000 0.993 64 T CA -0.742 61.409 62.100 0.085 0.000 0.994 64 T CB 1.249 70.151 68.868 0.057 0.000 1.025 64 T HN 0.105 nan 8.240 nan 0.000 0.529 65 V N 1.855 121.820 119.914 0.085 0.000 2.332 65 V HA -0.148 3.973 4.120 0.001 0.000 0.248 65 V C 2.913 179.058 176.094 0.085 0.000 1.055 65 V CA 2.240 64.592 62.300 0.086 0.000 1.038 65 V CB -0.924 30.945 31.823 0.077 0.000 0.651 65 V HN 1.030 nan 8.190 nan 0.000 0.450 66 E N 0.826 121.074 120.200 0.080 0.000 2.299 66 E HA 0.198 4.548 4.350 0.001 0.000 0.193 66 E C 1.148 177.816 176.600 0.113 0.000 0.998 66 E CA 0.986 57.436 56.400 0.084 0.000 0.851 66 E CB -0.044 29.699 29.700 0.071 0.000 0.795 66 E HN 0.659 nan 8.360 nan 0.000 0.492 67 G N 1.634 110.506 108.800 0.120 0.000 2.690 67 G HA2 -0.118 3.843 3.960 0.001 0.000 0.686 67 G HA3 -0.118 3.843 3.960 0.001 0.000 0.686 67 G C -0.838 174.150 174.900 0.148 0.000 1.277 67 G CA -0.218 44.973 45.100 0.152 0.000 0.799 67 G HN 0.543 nan 8.290 nan 0.000 0.613 68 K N -0.682 119.736 120.400 0.030 0.000 2.607 68 K HA 0.804 5.124 4.320 0.001 0.000 0.287 68 K C 1.060 177.295 176.600 -0.607 0.000 0.996 68 K CA -0.043 56.176 56.287 -0.113 0.000 0.876 68 K CB 0.911 33.381 32.500 -0.049 0.000 1.496 68 K HN 1.801 nan 8.250 nan 0.000 0.415 69 A N 0.946 123.323 122.820 -0.739 0.000 1.978 69 A HA -0.176 4.144 4.320 0.001 0.000 0.220 69 A C 1.501 178.793 177.584 -0.486 0.000 1.170 69 A CA 2.075 53.561 52.037 -0.918 0.000 0.636 69 A CB -0.882 17.908 19.000 -0.350 0.000 0.810 69 A HN 0.825 nan 8.150 nan 0.000 0.448 70 E N -0.581 119.434 120.200 -0.309 0.000 2.338 70 E HA 0.003 4.354 4.350 0.001 0.000 0.197 70 E C 1.575 178.019 176.600 -0.261 0.000 1.007 70 E CA 0.902 57.167 56.400 -0.225 0.000 0.849 70 E CB -0.251 29.349 29.700 -0.167 0.000 0.774 70 E HN 0.548 nan 8.360 nan 0.000 0.506 71 G N 0.150 108.759 108.800 -0.320 0.000 3.502 71 G HA2 0.034 3.994 3.960 0.001 0.000 0.267 71 G HA3 0.034 3.994 3.960 0.001 0.000 0.267 71 G C -0.244 174.564 174.900 -0.153 0.000 1.090 71 G CA -0.051 44.844 45.100 -0.341 0.000 0.795 71 G HN 0.160 nan 8.290 nan 0.000 0.535 72 D N -0.948 119.307 120.400 -0.241 0.000 2.837 72 D HA -0.277 4.363 4.640 0.001 0.000 0.230 72 D C 0.431 176.738 176.300 0.011 0.000 1.152 72 D CA 0.773 54.692 54.000 -0.134 0.000 0.736 72 D CB -1.788 39.029 40.800 0.029 0.000 1.084 72 D HN 0.517 nan 8.370 nan 0.000 0.429 73 Y N -3.342 116.987 120.300 0.048 0.000 4.753 73 Y HA -0.298 4.252 4.550 0.000 0.000 0.232 73 Y C 0.792 176.747 175.900 0.092 0.000 1.029 73 Y CA 0.694 58.829 58.100 0.059 0.000 1.996 73 Y CB -1.580 36.905 38.460 0.041 0.000 1.602 73 Y HN 0.301 nan 8.280 nan 0.000 0.621 74 I N 2.186 122.890 120.570 0.224 0.000 2.436 74 I HA 0.074 4.244 4.170 0.001 0.000 0.289 74 I C 1.278 177.557 176.117 0.269 0.000 1.083 74 I CA 0.226 61.662 61.300 0.226 0.000 1.372 74 I CB 0.417 38.561 38.000 0.241 0.000 1.408 74 I HN 0.253 nan 8.210 nan 0.000 0.516 75 T N 3.410 118.056 114.554 0.154 0.000 2.754 75 T HA 0.162 4.513 4.350 0.001 0.000 0.286 75 T C 1.185 175.936 174.700 0.086 0.000 0.997 75 T CA -0.642 61.541 62.100 0.137 0.000 0.982 75 T CB 1.227 70.159 68.868 0.106 0.000 1.027 75 T HN 0.409 nan 8.240 nan 0.000 0.529 76 L N 0.679 121.961 121.223 0.097 0.000 2.046 76 L HA 0.008 4.348 4.340 0.001 0.000 0.208 76 L C 2.213 179.098 176.870 0.026 0.000 1.077 76 L CA 2.318 57.190 54.840 0.053 0.000 0.747 76 L CB -1.294 40.813 42.059 0.080 0.000 0.896 76 L HN 0.968 nan 8.230 nan 0.000 0.432 77 D N -0.891 119.573 120.400 0.107 0.000 2.117 77 D HA -0.274 4.366 4.640 0.001 0.000 0.197 77 D C 2.302 178.731 176.300 0.216 0.000 0.987 77 D CA 1.330 55.469 54.000 0.233 0.000 0.829 77 D CB -0.065 40.843 40.800 0.180 0.000 0.961 77 D HN 0.205 nan 8.370 nan 0.000 0.460 78 R N 0.306 120.854 120.500 0.080 0.000 2.075 78 R HA 0.129 4.469 4.340 0.001 0.000 0.232 78 R C 2.064 178.313 176.300 -0.085 0.000 1.126 78 R CA 1.694 57.812 56.100 0.030 0.000 0.963 78 R CB -0.906 29.400 30.300 0.011 0.000 0.858 78 R HN 0.165 nan 8.270 nan 0.000 0.435 79 A N 0.121 122.806 122.820 -0.225 0.000 1.972 79 A HA -0.099 4.221 4.320 0.001 0.000 0.219 79 A C 1.893 179.292 177.584 -0.309 0.000 1.169 79 A CA 1.584 53.381 52.037 -0.400 0.000 0.635 79 A CB -0.317 18.215 19.000 -0.780 0.000 0.810 79 A HN 0.302 nan 8.150 nan 0.000 0.446 80 M N -1.472 117.934 119.600 -0.324 0.000 2.435 80 M HA 0.075 4.555 4.480 0.001 0.000 0.265 80 M C 0.934 176.944 176.300 -0.482 0.000 1.104 80 M CA 1.222 56.232 55.300 -0.484 0.000 1.140 80 M CB -0.984 31.220 32.600 -0.659 0.000 1.372 80 M HN 0.643 nan 8.290 nan 0.000 0.456 81 H N -1.176 117.869 119.070 -0.042 0.000 3.058 81 H HA 0.523 5.079 4.556 0.001 0.000 0.266 81 H C 0.567 175.907 175.328 0.020 0.000 1.135 81 H CA -0.156 55.906 56.048 0.023 0.000 1.174 81 H CB 0.188 30.010 29.762 0.100 0.000 1.581 81 H HN 0.222 nan 8.280 nan 0.000 0.553 82 A N 1.434 124.292 122.820 0.064 0.000 2.567 82 A HA 0.124 4.444 4.320 0.001 0.000 0.240 82 A C 1.543 179.142 177.584 0.025 0.000 1.053 82 A CA 0.912 52.969 52.037 0.033 0.000 0.755 82 A CB 0.040 19.025 19.000 -0.026 0.000 0.978 82 A HN 0.572 nan 8.150 nan 0.000 0.507 83 T N -1.476 113.097 114.554 0.031 0.000 2.990 83 T HA 0.160 4.510 4.350 0.001 0.000 0.249 83 T C -0.025 174.676 174.700 0.002 0.000 1.039 83 T CA 0.620 62.733 62.100 0.021 0.000 1.036 83 T CB 0.141 69.026 68.868 0.029 0.000 0.994 83 T HN 0.482 nan 8.240 nan 0.000 0.489 84 D N 1.737 122.136 120.400 -0.001 0.000 2.483 84 D HA 0.441 5.081 4.640 0.001 0.000 0.281 84 D C -0.714 175.578 176.300 -0.013 0.000 1.174 84 D CA -0.295 53.701 54.000 -0.007 0.000 0.938 84 D CB 0.473 41.271 40.800 -0.004 0.000 1.002 84 D HN 0.485 nan 8.370 nan 0.000 0.501 85 I N 1.144 121.701 120.570 -0.021 0.000 2.365 85 I HA 0.341 4.511 4.170 0.001 0.000 0.291 85 I C 0.859 176.960 176.117 -0.027 0.000 1.004 85 I CA -0.867 60.414 61.300 -0.032 0.000 1.311 85 I CB 1.415 39.383 38.000 -0.053 0.000 1.401 85 I HN 0.117 nan 8.210 nan 0.000 0.491 86 A N 5.340 128.146 122.820 -0.023 0.000 2.440 86 A HA 0.590 4.910 4.320 0.001 0.000 0.251 86 A C 0.489 178.062 177.584 -0.019 0.000 1.089 86 A CA -0.425 51.603 52.037 -0.016 0.000 0.779 86 A CB 0.266 19.261 19.000 -0.009 0.000 1.022 86 A HN 0.850 nan 8.150 nan 0.000 0.492 87 A N 2.876 125.688 122.820 -0.013 0.000 2.492 87 A HA 0.456 4.776 4.320 0.001 0.000 0.254 87 A C 0.470 178.050 177.584 -0.007 0.000 1.091 87 A CA -0.120 51.910 52.037 -0.011 0.000 0.768 87 A CB -0.110 18.886 19.000 -0.006 0.000 1.028 87 A HN 0.732 nan 8.150 nan 0.000 0.498 88 R N 2.120 122.616 120.500 -0.007 0.000 2.265 88 R HA 0.479 4.820 4.340 0.001 0.000 0.314 88 R C 1.160 177.464 176.300 0.006 0.000 1.053 88 R CA 0.443 56.543 56.100 0.000 0.000 0.931 88 R CB 1.031 31.332 30.300 0.002 0.000 1.024 88 R HN 0.781 nan 8.270 nan 0.000 0.457 89 A N 3.572 126.397 122.820 0.008 0.000 2.016 89 A HA -0.040 4.280 4.320 0.001 0.000 0.217 89 A C 0.579 178.171 177.584 0.012 0.000 1.162 89 A CA 0.929 52.971 52.037 0.009 0.000 0.662 89 A CB -0.102 18.903 19.000 0.008 0.000 0.812 89 A HN 0.485 nan 8.150 nan 0.000 0.450 90 K N -0.395 120.014 120.400 0.015 0.000 2.339 90 K HA 0.481 4.801 4.320 0.001 0.000 0.264 90 K C 0.482 177.097 176.600 0.025 0.000 0.986 90 K CA 0.244 56.542 56.287 0.019 0.000 0.866 90 K CB 0.504 33.015 32.500 0.019 0.000 1.103 90 K HN 0.710 nan 8.250 nan 0.000 0.441 91 G N 2.978 111.795 108.800 0.027 0.000 2.593 91 G HA2 -0.262 3.698 3.960 0.001 0.000 0.237 91 G HA3 -0.262 3.698 3.960 0.001 0.000 0.237 91 G C -0.988 173.937 174.900 0.041 0.000 1.312 91 G CA -0.696 44.426 45.100 0.037 0.000 0.896 91 G HN 0.697 nan 8.290 nan 0.000 0.574 92 N N 1.128 119.865 118.700 0.062 0.000 2.458 92 N HA 0.382 5.123 4.740 0.001 0.000 0.270 92 N C 0.199 175.733 175.510 0.040 0.000 1.102 92 N CA 0.306 53.394 53.050 0.063 0.000 0.967 92 N CB 0.978 39.529 38.487 0.107 0.000 1.078 92 N HN 0.616 nan 8.380 nan 0.000 0.471 93 T N 4.218 118.776 114.554 0.006 0.000 2.769 93 T HA 0.183 4.534 4.350 0.001 0.000 0.293 93 T C -1.928 172.723 174.700 -0.080 0.000 0.931 93 T CA -0.727 61.351 62.100 -0.036 0.000 1.139 93 T CB 0.428 69.279 68.868 -0.028 0.000 0.881 93 T HN 0.285 nan 8.240 nan 0.000 0.532 94 P HA 0.220 nan 4.420 nan 0.000 0.271 94 P C -0.129 177.069 177.300 -0.170 0.000 1.233 94 P CA -0.394 62.520 63.100 -0.310 0.000 0.789 94 P CB 0.382 31.690 31.700 -0.654 0.000 0.951 95 T N -2.683 111.786 114.554 -0.142 0.000 2.907 95 T HA 0.674 5.024 4.350 0.001 0.000 0.292 95 T C -0.196 174.409 174.700 -0.159 0.000 1.043 95 T CA -0.771 61.255 62.100 -0.122 0.000 1.003 95 T CB 1.233 70.047 68.868 -0.091 0.000 1.084 95 T HN 0.408 nan 8.240 nan 0.000 0.483 96 S N -0.098 115.506 115.700 -0.159 0.000 2.718 96 S HA 0.403 4.873 4.470 0.001 0.000 0.300 96 S C 1.435 175.891 174.600 -0.240 0.000 1.117 96 S CA -0.722 57.357 58.200 -0.201 0.000 1.002 96 S CB 0.581 63.682 63.200 -0.165 0.000 1.092 96 S HN 0.921 nan 8.310 nan 0.000 0.542 97 C N 0.478 119.593 119.300 -0.308 0.000 2.393 97 C HA -0.079 4.381 4.460 0.001 0.000 0.276 97 C C 2.716 177.417 174.990 -0.480 0.000 1.215 97 C CA 0.765 59.525 59.018 -0.431 0.000 1.743 97 C CB -1.736 25.779 27.740 -0.376 0.000 2.044 97 C HN 0.754 nan 8.230 nan 0.000 0.464 98 V N 2.039 121.827 119.914 -0.211 0.000 2.358 98 V HA -0.182 3.938 4.120 0.001 0.000 0.246 98 V C 2.719 178.792 176.094 -0.034 0.000 1.047 98 V CA 2.465 64.747 62.300 -0.031 0.000 1.035 98 V CB -0.993 30.940 31.823 0.183 0.000 0.658 98 V HN 0.785 nan 8.190 nan 0.000 0.452 99 S N -0.759 114.904 115.700 -0.060 0.000 2.368 99 S HA -0.261 4.209 4.470 0.001 0.000 0.224 99 S C 2.095 176.673 174.600 -0.038 0.000 1.029 99 S CA 1.583 59.762 58.200 -0.036 0.000 0.988 99 S CB -1.114 62.058 63.200 -0.046 0.000 0.838 99 S HN 0.607 nan 8.310 nan 0.000 0.462 100 C N 2.150 121.404 119.300 -0.077 0.000 2.446 100 C HA -0.008 4.452 4.460 0.001 0.000 0.277 100 C C 2.543 177.572 174.990 0.065 0.000 1.275 100 C CA 1.202 60.209 59.018 -0.018 0.000 1.727 100 C CB -1.756 25.971 27.740 -0.020 0.000 2.010 100 C HN 0.739 nan 8.230 nan 0.000 0.486 101 H N -0.653 118.397 119.070 -0.034 0.000 2.352 101 H HA -0.169 4.387 4.556 0.000 0.000 0.299 101 H C 2.407 177.667 175.328 -0.112 0.000 1.097 101 H CA 1.633 57.629 56.048 -0.087 0.000 1.311 101 H CB -0.038 29.629 29.762 -0.159 0.000 1.377 101 H HN 0.483 nan 8.280 nan 0.000 0.504 102 Q N 0.385 120.212 119.800 0.045 0.000 2.124 102 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 102 Q C 2.553 178.538 176.000 -0.025 0.000 0.977 102 Q CA 0.887 56.682 55.803 -0.013 0.000 0.850 102 Q CB -0.247 28.494 28.738 0.006 0.000 0.901 102 Q HN 0.327 nan 8.270 nan 0.000 0.429 103 S N 0.920 116.617 115.700 -0.004 0.000 2.368 103 S HA -0.134 4.336 4.470 0.001 0.000 0.225 103 S C 1.672 176.264 174.600 -0.013 0.000 1.030 103 S CA 0.883 59.080 58.200 -0.005 0.000 0.999 103 S CB -0.016 63.185 63.200 0.002 0.000 0.844 103 S HN 0.358 nan 8.310 nan 0.000 0.459 104 E N 0.829 121.022 120.200 -0.011 0.000 2.097 104 E HA -0.169 4.181 4.350 0.001 0.000 0.196 104 E C 2.429 178.990 176.600 -0.065 0.000 1.000 104 E CA 1.806 58.188 56.400 -0.030 0.000 0.804 104 E CB -0.913 28.766 29.700 -0.036 0.000 0.740 104 E HN 0.774 nan 8.360 nan 0.000 0.454 105 T N -1.162 113.314 114.554 -0.130 0.000 2.962 105 T HA -0.041 4.309 4.350 0.001 0.000 0.270 105 T C 1.757 176.427 174.700 -0.050 0.000 1.088 105 T CA 0.910 62.886 62.100 -0.206 0.000 1.127 105 T CB 0.065 68.597 68.868 -0.560 0.000 0.883 105 T HN 0.054 nan 8.240 nan 0.000 0.493 106 K N 0.627 121.012 120.400 -0.025 0.000 2.202 106 K HA 0.146 4.467 4.320 0.001 0.000 0.201 106 K C 2.145 178.754 176.600 0.016 0.000 1.051 106 K CA 0.811 57.105 56.287 0.012 0.000 0.977 106 K CB 0.216 32.721 32.500 0.008 0.000 0.792 106 K HN 0.459 nan 8.250 nan 0.000 0.469 107 E N 0.367 120.571 120.200 0.006 0.000 2.472 107 E HA 0.047 4.397 4.350 0.001 0.000 0.196 107 E C -0.196 176.410 176.600 0.011 0.000 1.033 107 E CA 0.006 56.412 56.400 0.009 0.000 0.886 107 E CB 0.589 30.292 29.700 0.005 0.000 0.944 107 E HN 0.061 nan 8.360 nan 0.000 0.492 108 R N 1.109 121.616 120.500 0.012 0.000 2.295 108 R HA 0.295 4.635 4.340 0.001 0.000 0.324 108 R C 0.885 177.203 176.300 0.030 0.000 0.968 108 R CA -0.288 55.821 56.100 0.016 0.000 0.837 108 R CB 1.326 31.631 30.300 0.009 0.000 1.133 108 R HN -0.026 nan 8.270 nan 0.000 0.450 109 R N 2.689 123.205 120.500 0.027 0.000 2.127 109 R HA -0.171 4.170 4.340 0.001 0.000 0.238 109 R C 1.376 177.704 176.300 0.046 0.000 1.134 109 R CA 1.890 58.010 56.100 0.034 0.000 0.975 109 R CB 0.242 30.556 30.300 0.023 0.000 0.865 109 R HN 0.658 nan 8.270 nan 0.000 0.447 110 E N -0.276 119.950 120.200 0.044 0.000 2.347 110 E HA -0.133 4.217 4.350 0.001 0.000 0.196 110 E C 1.496 178.152 176.600 0.092 0.000 1.008 110 E CA 1.014 57.449 56.400 0.057 0.000 0.852 110 E CB -0.297 29.431 29.700 0.047 0.000 0.783 110 E HN 0.448 nan 8.360 nan 0.000 0.505 111 C N 0.596 119.955 119.300 0.098 0.000 2.609 111 C HA 0.465 4.926 4.460 0.001 0.000 0.305 111 C C 2.721 177.835 174.990 0.207 0.000 1.319 111 C CA 0.254 59.373 59.018 0.168 0.000 1.793 111 C CB -0.248 27.542 27.740 0.083 0.000 2.260 111 C HN 0.543 nan 8.230 nan 0.000 0.535 112 A N 1.226 124.122 122.820 0.127 0.000 2.121 112 A HA 0.221 4.541 4.320 0.001 0.000 0.218 112 A C 2.157 179.807 177.584 0.111 0.000 1.154 112 A CA 1.710 53.819 52.037 0.121 0.000 0.679 112 A CB -0.782 18.261 19.000 0.072 0.000 0.795 112 A HN 0.549 nan 8.150 nan 0.000 0.458 113 G N -0.709 108.150 108.800 0.099 0.000 2.454 113 G HA2 -0.191 3.769 3.960 0.001 0.000 0.214 113 G HA3 -0.191 3.769 3.960 0.001 0.000 0.214 113 G C 1.581 176.511 174.900 0.051 0.000 1.217 113 G CA 1.178 46.325 45.100 0.078 0.000 0.799 113 G HN 0.470 nan 8.290 nan 0.000 0.538 114 C N 0.259 119.580 119.300 0.036 0.000 2.413 114 C HA -0.026 4.434 4.460 0.001 0.000 0.276 114 C C 2.427 177.329 174.990 -0.146 0.000 1.248 114 C CA 0.653 59.630 59.018 -0.068 0.000 1.742 114 C CB -1.168 26.503 27.740 -0.115 0.000 2.017 114 C HN 0.492 nan 8.230 nan 0.000 0.481 115 H N 0.190 119.287 119.070 0.044 0.000 2.567 115 H HA 0.047 4.603 4.556 0.000 0.000 0.276 115 H C 2.102 177.444 175.328 0.023 0.000 1.016 115 H CA 1.075 57.146 56.048 0.038 0.000 1.186 115 H CB -0.116 29.675 29.762 0.048 0.000 1.351 115 H HN 0.550 nan 8.280 nan 0.000 0.605 116 A N 0.970 123.835 122.820 0.074 0.000 2.072 116 A HA 0.026 4.347 4.320 0.001 0.000 0.216 116 A C 2.144 179.735 177.584 0.011 0.000 1.156 116 A CA 0.481 52.544 52.037 0.044 0.000 0.701 116 A CB -0.255 18.766 19.000 0.034 0.000 0.816 116 A HN 0.456 nan 8.150 nan 0.000 0.458 117 I N -3.196 117.365 120.570 -0.014 0.000 4.082 117 I HA 0.224 4.395 4.170 0.001 0.000 0.337 117 I C 0.364 176.470 176.117 -0.018 0.000 1.352 117 I CA 0.262 61.549 61.300 -0.021 0.000 1.097 117 I CB 0.301 38.279 38.000 -0.038 0.000 1.048 117 I HN 0.101 nan 8.210 nan 0.000 0.393 118 T N -1.212 113.313 114.554 -0.048 0.000 2.912 118 T HA 0.527 4.877 4.350 0.001 0.000 0.288 118 T C -0.071 174.622 174.700 -0.012 0.000 1.030 118 T CA -0.525 61.548 62.100 -0.044 0.000 1.020 118 T CB 2.403 71.207 68.868 -0.106 0.000 1.056 118 T HN 0.129 nan 8.240 nan 0.000 0.480 119 T N 1.363 115.902 114.554 -0.024 0.000 2.945 119 T HA 0.591 4.942 4.350 0.001 0.000 0.286 119 T C -2.732 171.942 174.700 -0.043 0.000 1.025 119 T CA -2.172 59.913 62.100 -0.026 0.000 1.039 119 T CB 0.421 69.255 68.868 -0.056 0.000 1.068 119 T HN 0.465 nan 8.240 nan 0.000 0.497 120 P HA 0.192 nan 4.420 nan 0.000 0.263 120 P C -1.092 176.058 177.300 -0.249 0.000 1.195 120 P CA 0.021 63.008 63.100 -0.189 0.000 0.762 120 P CB 0.164 31.671 31.700 -0.322 0.000 0.799 121 K N 3.293 123.571 120.400 -0.203 0.000 2.250 121 K HA 0.128 4.449 4.320 0.001 0.000 0.280 121 K C -0.599 175.843 176.600 -0.262 0.000 1.098 121 K CA -0.315 55.877 56.287 -0.159 0.000 0.916 121 K CB -0.019 32.458 32.500 -0.038 0.000 1.209 121 K HN 0.252 nan 8.250 nan 0.000 0.461 122 D N 4.187 124.370 120.400 -0.363 0.000 2.896 122 D HA 0.023 4.663 4.640 0.001 0.000 0.240 122 D C -0.436 175.874 176.300 0.017 0.000 1.193 122 D CA -0.084 53.636 54.000 -0.468 0.000 0.983 122 D CB 0.211 40.605 40.800 -0.675 0.000 1.074 122 D HN 0.610 nan 8.370 nan 0.000 0.496 123 D N -1.531 118.945 120.400 0.128 0.000 2.511 123 D HA 0.103 4.744 4.640 0.001 0.000 0.276 123 D C 1.204 177.647 176.300 0.239 0.000 1.220 123 D CA -0.557 53.535 54.000 0.153 0.000 1.077 123 D CB 0.849 41.716 40.800 0.113 0.000 1.126 123 D HN -0.092 nan 8.370 nan 0.000 0.583 124 E N -0.734 119.562 120.200 0.161 0.000 2.118 124 E HA -0.207 4.143 4.350 0.001 0.000 0.195 124 E C 1.893 178.596 176.600 0.172 0.000 0.992 124 E CA 1.430 57.918 56.400 0.146 0.000 0.804 124 E CB -0.229 29.525 29.700 0.091 0.000 0.741 124 E HN 0.561 nan 8.360 nan 0.000 0.458 125 A N 0.474 123.403 122.820 0.182 0.000 1.968 125 A HA -0.161 4.159 4.320 0.001 0.000 0.217 125 A C 1.771 179.496 177.584 0.235 0.000 1.169 125 A CA 0.881 53.016 52.037 0.164 0.000 0.638 125 A CB -0.737 18.353 19.000 0.151 0.000 0.812 125 A HN 0.459 nan 8.150 nan 0.000 0.446 126 W N 0.385 121.773 121.300 0.147 0.000 2.378 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.313 126 W C 2.331 179.001 176.519 0.253 0.000 1.197 126 W CA 1.924 59.418 57.345 0.248 0.000 1.304 126 W CB -0.717 28.890 29.460 0.245 0.000 1.148 126 W HN 0.369 nan 8.180 nan 0.000 0.494 127 C N 0.665 120.160 119.300 0.326 0.000 2.401 127 C HA -0.164 4.296 4.460 0.001 0.000 0.276 127 C C 2.907 177.965 174.990 0.112 0.000 1.233 127 C CA 1.624 60.742 59.018 0.166 0.000 1.753 127 C CB -1.908 25.944 27.740 0.186 0.000 2.029 127 C HN 0.480 nan 8.230 nan 0.000 0.478 128 A N 0.078 122.950 122.820 0.087 0.000 2.168 128 A HA -0.073 4.247 4.320 0.001 0.000 0.215 128 A C 2.070 179.618 177.584 -0.059 0.000 1.152 128 A CA 1.872 53.936 52.037 0.045 0.000 0.716 128 A CB -0.779 18.245 19.000 0.041 0.000 0.794 128 A HN 0.603 nan 8.150 nan 0.000 0.465 129 T N -1.075 113.381 114.554 -0.163 0.000 2.788 129 T HA -0.165 4.185 4.350 0.001 0.000 0.268 129 T C 1.776 176.288 174.700 -0.313 0.000 1.044 129 T CA 1.795 63.664 62.100 -0.386 0.000 1.139 129 T CB -0.403 67.909 68.868 -0.927 0.000 0.867 129 T HN 0.631 nan 8.240 nan 0.000 0.454 130 C N -0.218 118.948 119.300 -0.223 0.000 2.513 130 C HA 0.141 4.602 4.460 0.001 0.000 0.292 130 C C 1.225 176.069 174.990 -0.243 0.000 1.359 130 C CA -0.552 58.339 59.018 -0.212 0.000 1.778 130 C CB -0.600 26.987 27.740 -0.255 0.000 2.180 130 C HN 0.527 nan 8.230 nan 0.000 0.509 131 H N 2.598 121.626 119.070 -0.070 0.000 3.092 131 H HA 0.137 4.694 4.556 0.001 0.000 0.263 131 H C -0.187 175.110 175.328 -0.051 0.000 1.611 131 H CA 0.649 56.668 56.048 -0.048 0.000 1.457 131 H CB -0.149 29.601 29.762 -0.019 0.000 1.731 131 H HN 0.657 nan 8.280 nan 0.000 0.532 132 D N 0.986 121.381 120.400 -0.010 0.000 2.556 132 D HA -0.002 4.639 4.640 0.001 0.000 0.237 132 D C 0.516 176.797 176.300 -0.031 0.000 1.296 132 D CA -0.581 53.400 54.000 -0.031 0.000 0.807 132 D CB -0.150 40.607 40.800 -0.072 0.000 1.084 132 D HN 0.140 nan 8.370 nan 0.000 0.510 133 I N 1.912 122.464 120.570 -0.029 0.000 2.880 133 I HA 0.053 4.223 4.170 0.001 0.000 0.296 133 I C 0.722 176.834 176.117 -0.009 0.000 1.220 133 I CA 0.261 61.542 61.300 -0.030 0.000 1.435 133 I CB 0.795 38.777 38.000 -0.031 0.000 1.339 133 I HN 0.044 nan 8.210 nan 0.000 0.583 134 T N 8.523 123.074 114.554 -0.005 0.000 2.933 134 T HA 0.088 4.438 4.350 0.001 0.000 0.306 134 T C -1.569 173.141 174.700 0.016 0.000 1.045 134 T CA -0.716 61.388 62.100 0.006 0.000 1.143 134 T CB 0.568 69.442 68.868 0.010 0.000 1.003 134 T HN 0.519 nan 8.240 nan 0.000 0.540 135 P HA -0.017 nan 4.420 nan 0.000 0.221 135 P C 1.363 178.677 177.300 0.025 0.000 1.145 135 P CA 0.717 63.829 63.100 0.020 0.000 0.795 135 P CB 0.073 31.782 31.700 0.016 0.000 0.775 136 S N -0.995 114.719 115.700 0.024 0.000 2.481 136 S HA -0.033 4.437 4.470 0.001 0.000 0.231 136 S C 1.018 175.641 174.600 0.038 0.000 0.996 136 S CA 0.184 58.401 58.200 0.028 0.000 0.942 136 S CB -0.759 62.456 63.200 0.024 0.000 0.768 136 S HN 0.251 nan 8.310 nan 0.000 0.520 137 M N 3.511 123.140 119.600 0.049 0.000 2.252 137 M HA 0.043 4.523 4.480 0.001 0.000 0.348 137 M C 0.327 176.666 176.300 0.064 0.000 1.334 137 M CA 0.232 55.575 55.300 0.072 0.000 1.071 137 M CB 0.484 33.145 32.600 0.101 0.000 1.763 137 M HN 0.231 nan 8.290 nan 0.000 0.452 138 T N 2.449 117.038 114.554 0.060 0.000 2.927 138 T HA 0.496 4.846 4.350 0.001 0.000 0.281 138 T C -2.179 172.552 174.700 0.051 0.000 0.998 138 T CA -1.695 60.433 62.100 0.046 0.000 1.019 138 T CB 0.971 69.859 68.868 0.033 0.000 1.061 138 T HN 0.513 nan 8.240 nan 0.000 0.518 139 P HA -0.073 nan 4.420 nan 0.000 0.216 139 P C 1.739 179.055 177.300 0.026 0.000 1.150 139 P CA 0.990 64.114 63.100 0.039 0.000 0.843 139 P CB -0.109 31.608 31.700 0.029 0.000 0.787 140 S N -0.401 115.309 115.700 0.016 0.000 2.368 140 S HA -0.186 4.284 4.470 0.001 0.000 0.225 140 S C 1.805 176.397 174.600 -0.013 0.000 1.030 140 S CA 1.317 59.517 58.200 0.000 0.000 0.999 140 S CB -0.750 62.450 63.200 0.000 0.000 0.844 140 S HN 0.365 nan 8.310 nan 0.000 0.459 141 E N 0.436 120.639 120.200 0.006 0.000 2.106 141 E HA -0.127 4.223 4.350 0.001 0.000 0.192 141 E C 2.018 178.588 176.600 -0.050 0.000 0.984 141 E CA 1.041 57.437 56.400 -0.007 0.000 0.806 141 E CB -0.177 29.558 29.700 0.058 0.000 0.750 141 E HN 0.356 nan 8.360 nan 0.000 0.458 142 M N 0.895 120.524 119.600 0.049 0.000 2.086 142 M HA -0.212 4.268 4.480 0.001 0.000 0.261 142 M C 1.945 178.202 176.300 -0.071 0.000 1.067 142 M CA 1.615 56.974 55.300 0.099 0.000 1.116 142 M CB 0.011 32.704 32.600 0.156 0.000 1.348 142 M HN -0.111 nan 8.290 nan 0.000 0.407 143 Q N 0.591 120.360 119.800 -0.052 0.000 2.061 143 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 143 Q C 2.132 178.045 176.000 -0.145 0.000 0.984 143 Q CA 2.001 57.761 55.803 -0.071 0.000 0.846 143 Q CB -0.566 28.149 28.738 -0.038 0.000 0.902 143 Q HN 0.632 nan 8.270 nan 0.000 0.421 144 K N -0.520 119.773 120.400 -0.178 0.000 2.148 144 K HA -0.062 4.259 4.320 0.001 0.000 0.204 144 K C 2.094 178.465 176.600 -0.382 0.000 1.050 144 K CA 1.022 57.183 56.287 -0.211 0.000 0.942 144 K CB -0.263 32.143 32.500 -0.157 0.000 0.724 144 K HN 0.277 nan 8.250 nan 0.000 0.446 145 G N 1.520 109.864 108.800 -0.760 0.000 2.402 145 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 145 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 145 G C 1.503 175.960 174.900 -0.738 0.000 1.162 145 G CA 0.491 44.688 45.100 -1.505 0.000 0.777 145 G HN 0.118 nan 8.290 nan 0.000 0.539 146 I N 1.281 121.609 120.570 -0.403 0.000 2.226 146 I HA -0.147 4.023 4.170 0.001 0.000 0.245 146 I C 3.063 179.133 176.117 -0.078 0.000 1.100 146 I CA 1.099 62.343 61.300 -0.092 0.000 1.374 146 I CB -0.059 37.930 38.000 -0.018 0.000 1.057 146 I HN 0.245 nan 8.210 nan 0.000 0.413 147 A N 0.070 122.822 122.820 -0.113 0.000 2.208 147 A HA 0.278 4.598 4.320 0.001 0.000 0.209 147 A C 1.843 179.382 177.584 -0.075 0.000 1.161 147 A CA 0.789 52.782 52.037 -0.073 0.000 0.782 147 A CB -0.518 18.442 19.000 -0.068 0.000 0.816 147 A HN 0.576 nan 8.150 nan 0.000 0.477 148 G N -0.926 107.808 108.800 -0.110 0.000 2.143 148 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 148 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 148 G C 0.746 175.602 174.900 -0.073 0.000 0.991 148 G CA 1.317 46.371 45.100 -0.077 0.000 0.689 148 G HN 1.340 nan 8.290 nan 0.000 0.522 149 T N -2.295 112.202 114.554 -0.095 0.000 3.092 149 T HA 0.562 4.913 4.350 0.001 0.000 0.258 149 T C 0.875 175.527 174.700 -0.080 0.000 1.031 149 T CA 0.171 62.228 62.100 -0.072 0.000 0.925 149 T CB 0.635 69.466 68.868 -0.063 0.000 1.036 149 T HN 0.715 nan 8.240 nan 0.000 0.544 150 L N 2.776 123.927 121.223 -0.120 0.000 2.462 150 L HA 0.347 4.687 4.340 0.001 0.000 0.272 150 L C 0.069 176.916 176.870 -0.039 0.000 1.166 150 L CA -0.497 54.283 54.840 -0.099 0.000 0.880 150 L CB 0.074 42.037 42.059 -0.160 0.000 1.142 150 L HN 0.292 nan 8.230 nan 0.000 0.473 151 L N 8.441 129.652 121.223 -0.020 0.000 2.490 151 L HA 0.075 4.415 4.340 0.001 0.000 0.274 151 L C -0.955 175.923 176.870 0.014 0.000 1.201 151 L CA -1.213 53.625 54.840 -0.004 0.000 0.869 151 L CB 0.155 42.213 42.059 -0.001 0.000 1.123 151 L HN 0.609 nan 8.230 nan 0.000 0.484 152 P HA -0.188 nan 4.420 nan 0.000 0.217 152 P C 1.315 178.633 177.300 0.030 0.000 1.151 152 P CA 1.601 64.717 63.100 0.026 0.000 0.849 152 P CB 0.126 31.835 31.700 0.015 0.000 0.787 153 G N -0.541 108.272 108.800 0.021 0.000 2.448 153 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 153 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 153 G C 1.199 176.117 174.900 0.030 0.000 1.135 153 G CA 0.532 45.645 45.100 0.021 0.000 0.784 153 G HN 0.173 nan 8.290 nan 0.000 0.543 154 D N 0.293 120.713 120.400 0.033 0.000 2.137 154 D HA -0.083 4.558 4.640 0.001 0.000 0.202 154 D C 2.317 178.661 176.300 0.073 0.000 0.970 154 D CA 0.344 54.370 54.000 0.043 0.000 0.837 154 D CB -0.306 40.513 40.800 0.032 0.000 0.981 154 D HN 0.134 nan 8.370 nan 0.000 0.475 155 N N 1.322 120.076 118.700 0.091 0.000 2.036 155 N HA -0.214 4.527 4.740 0.001 0.000 0.195 155 N C 1.482 177.047 175.510 0.092 0.000 1.037 155 N CA 1.328 54.461 53.050 0.137 0.000 0.855 155 N CB 0.020 38.595 38.487 0.147 0.000 1.033 155 N HN 0.278 nan 8.380 nan 0.000 0.423 156 E N 0.275 120.513 120.200 0.064 0.000 2.070 156 E HA -0.179 4.171 4.350 0.001 0.000 0.197 156 E C 2.053 178.677 176.600 0.039 0.000 1.004 156 E CA 1.384 57.811 56.400 0.045 0.000 0.805 156 E CB -0.232 29.487 29.700 0.032 0.000 0.744 156 E HN 0.498 nan 8.360 nan 0.000 0.451 157 A N 1.129 123.972 122.820 0.039 0.000 1.883 157 A HA -0.190 4.130 4.320 0.001 0.000 0.217 157 A C 2.215 179.820 177.584 0.035 0.000 1.186 157 A CA 1.225 53.281 52.037 0.032 0.000 0.624 157 A CB -0.699 18.320 19.000 0.031 0.000 0.822 157 A HN 0.142 nan 8.150 nan 0.000 0.444 158 L N -0.941 120.312 121.223 0.051 0.000 2.046 158 L HA -0.200 4.140 4.340 0.001 0.000 0.208 158 L C 3.118 180.005 176.870 0.029 0.000 1.077 158 L CA 1.120 55.990 54.840 0.050 0.000 0.747 158 L CB -0.523 41.588 42.059 0.087 0.000 0.896 158 L HN 0.452 nan 8.230 nan 0.000 0.432 159 A N -0.157 122.681 122.820 0.030 0.000 1.898 159 A HA -0.139 4.182 4.320 0.001 0.000 0.216 159 A C 2.512 180.101 177.584 0.008 0.000 1.181 159 A CA 1.629 53.674 52.037 0.013 0.000 0.620 159 A CB -0.682 18.333 19.000 0.026 0.000 0.819 159 A HN 0.400 nan 8.150 nan 0.000 0.442 160 A N -0.257 122.571 122.820 0.013 0.000 1.902 160 A HA -0.185 4.135 4.320 0.001 0.000 0.217 160 A C 2.021 179.607 177.584 0.003 0.000 1.181 160 A CA 1.843 53.883 52.037 0.007 0.000 0.623 160 A CB -0.572 18.434 19.000 0.009 0.000 0.818 160 A HN 0.676 nan 8.150 nan 0.000 0.443 161 E N -0.697 119.508 120.200 0.007 0.000 2.085 161 E HA -0.169 4.181 4.350 0.001 0.000 0.194 161 E C 1.936 178.535 176.600 -0.001 0.000 0.994 161 E CA 1.713 58.116 56.400 0.005 0.000 0.801 161 E CB -0.183 29.524 29.700 0.011 0.000 0.743 161 E HN 0.558 nan 8.360 nan 0.000 0.453 162 T N 0.253 114.804 114.554 -0.004 0.000 2.674 162 T HA -0.136 4.214 4.350 0.001 0.000 0.265 162 T C 1.914 176.602 174.700 -0.021 0.000 1.039 162 T CA 1.433 63.525 62.100 -0.014 0.000 1.150 162 T CB -0.284 68.571 68.868 -0.021 0.000 0.864 162 T HN 0.034 nan 8.240 nan 0.000 0.427 163 V N 1.499 121.400 119.914 -0.021 0.000 2.407 163 V HA -0.083 4.037 4.120 0.001 0.000 0.248 163 V C 2.319 178.398 176.094 -0.024 0.000 1.055 163 V CA 1.426 63.709 62.300 -0.028 0.000 1.049 163 V CB -0.615 31.193 31.823 -0.026 0.000 0.662 163 V HN 0.451 nan 8.190 nan 0.000 0.455 164 L N -0.239 120.974 121.223 -0.016 0.000 2.552 164 L HA 0.080 4.421 4.340 0.001 0.000 0.227 164 L C 2.121 178.983 176.870 -0.013 0.000 1.146 164 L CA 0.816 55.648 54.840 -0.013 0.000 0.858 164 L CB -0.406 41.648 42.059 -0.008 0.000 0.969 164 L HN 0.332 nan 8.230 nan 0.000 0.451 165 A N -1.046 121.766 122.820 -0.014 0.000 2.348 165 A HA 0.115 4.435 4.320 0.001 0.000 0.224 165 A C 0.682 178.255 177.584 -0.019 0.000 1.227 165 A CA -0.287 51.742 52.037 -0.013 0.000 0.885 165 A CB -0.023 18.972 19.000 -0.009 0.000 0.933 165 A HN 0.266 nan 8.150 nan 0.000 0.506 166 E N 0.488 120.672 120.200 -0.026 0.000 2.413 166 E HA 0.384 4.734 4.350 0.001 0.000 0.263 166 E C -0.055 176.526 176.600 -0.031 0.000 1.015 166 E CA 0.221 56.599 56.400 -0.035 0.000 0.916 166 E CB 0.675 30.346 29.700 -0.048 0.000 0.947 166 E HN 0.411 nan 8.360 nan 0.000 0.440 167 A N 3.008 125.809 122.820 -0.032 0.000 2.343 167 A HA 0.421 4.741 4.320 0.001 0.000 0.316 167 A C -0.476 177.091 177.584 -0.029 0.000 1.104 167 A CA -0.676 51.346 52.037 -0.024 0.000 0.768 167 A CB 1.539 20.529 19.000 -0.016 0.000 1.213 167 A HN 0.483 nan 8.150 nan 0.000 0.456 168 T N 2.077 116.618 114.554 -0.022 0.000 2.767 168 T HA 0.438 4.788 4.350 0.001 0.000 0.284 168 T C 0.036 174.737 174.700 0.001 0.000 0.973 168 T CA -0.171 61.919 62.100 -0.017 0.000 0.996 168 T CB 0.983 69.842 68.868 -0.015 0.000 0.927 168 T HN 0.428 nan 8.240 nan 0.000 0.456 169 V N 3.257 123.178 119.914 0.012 0.000 2.530 169 V HA 0.522 4.643 4.120 0.001 0.000 0.282 169 V C 0.644 176.760 176.094 0.038 0.000 1.048 169 V CA -0.773 61.543 62.300 0.027 0.000 0.997 169 V CB 0.942 32.787 31.823 0.036 0.000 0.987 169 V HN 1.055 nan 8.190 nan 0.000 0.477 170 A N 8.098 130.938 122.820 0.033 0.000 2.331 170 A HA 0.740 5.060 4.320 0.001 0.000 0.283 170 A C -2.172 175.439 177.584 0.046 0.000 1.142 170 A CA -1.494 50.566 52.037 0.038 0.000 0.812 170 A CB 0.258 19.274 19.000 0.028 0.000 1.074 170 A HN 0.680 nan 8.150 nan 0.000 0.497 171 P HA 0.263 nan 4.420 nan 0.000 0.275 171 P C 0.224 177.550 177.300 0.043 0.000 1.227 171 P CA -0.139 62.992 63.100 0.053 0.000 0.781 171 P CB 0.706 32.441 31.700 0.059 0.000 0.906 172 V N 0.468 120.407 119.914 0.042 0.000 2.901 172 V HA 0.064 4.185 4.120 0.001 0.000 0.307 172 V C 0.811 176.930 176.094 0.041 0.000 1.084 172 V CA -0.447 61.875 62.300 0.038 0.000 1.184 172 V CB -0.319 31.526 31.823 0.038 0.000 0.941 172 V HN 0.679 nan 8.190 nan 0.000 0.493 173 S N 4.259 119.981 115.700 0.037 0.000 2.549 173 S HA 0.226 4.696 4.470 0.001 0.000 0.286 173 S C -1.207 173.424 174.600 0.052 0.000 1.314 173 S CA -0.483 57.740 58.200 0.039 0.000 1.062 173 S CB 0.632 63.851 63.200 0.031 0.000 0.865 173 S HN 0.845 nan 8.310 nan 0.000 0.498 174 P HA -0.045 nan 4.420 nan 0.000 0.228 174 P C 1.174 178.525 177.300 0.085 0.000 1.151 174 P CA 0.816 63.968 63.100 0.086 0.000 0.770 174 P CB 0.090 31.840 31.700 0.082 0.000 0.786 175 M N -1.713 117.922 119.600 0.058 0.000 2.557 175 M HA -0.006 4.474 4.480 0.001 0.000 0.259 175 M C 1.509 177.830 176.300 0.036 0.000 1.086 175 M CA 1.167 56.494 55.300 0.045 0.000 1.096 175 M CB -0.988 31.626 32.600 0.025 0.000 1.424 175 M HN 0.094 nan 8.290 nan 0.000 0.488 176 L N -0.693 120.553 121.223 0.038 0.000 2.592 176 L HA 0.220 4.560 4.340 0.001 0.000 0.227 176 L C 0.943 177.826 176.870 0.022 0.000 1.127 176 L CA -0.423 54.432 54.840 0.025 0.000 0.884 176 L CB -0.344 41.730 42.059 0.025 0.000 1.065 176 L HN 0.093 nan 8.230 nan 0.000 0.457 177 A N -0.417 122.427 122.820 0.040 0.000 2.346 177 A HA 0.747 5.068 4.320 0.001 0.000 0.313 177 A C -2.530 175.029 177.584 -0.042 0.000 1.140 177 A CA -1.553 50.491 52.037 0.013 0.000 0.826 177 A CB 0.627 19.709 19.000 0.136 0.000 1.332 177 A HN -0.155 nan 8.150 nan 0.000 0.457 178 P HA 0.072 nan 4.420 nan 0.000 0.269 178 P C 0.026 177.313 177.300 -0.022 0.000 1.209 178 P CA 0.111 63.109 63.100 -0.169 0.000 0.776 178 P CB 0.251 31.750 31.700 -0.335 0.000 0.876 179 Y N 4.164 124.430 120.300 -0.056 0.000 2.089 179 Y HA -0.054 4.496 4.550 0.000 0.000 0.282 179 Y C 0.380 176.271 175.900 -0.015 0.000 1.139 179 Y CA 1.675 59.764 58.100 -0.018 0.000 1.123 179 Y CB 0.109 38.559 38.460 -0.017 0.000 0.980 179 Y HN 0.214 nan 8.280 nan 0.000 0.493 180 K N -0.527 119.718 120.400 -0.259 0.000 2.443 180 K HA 0.615 4.936 4.320 0.001 0.000 0.251 180 K C -1.783 174.770 176.600 -0.078 0.000 0.972 180 K CA -1.042 55.079 56.287 -0.275 0.000 0.833 180 K CB 3.065 35.355 32.500 -0.349 0.000 1.317 180 K HN -0.229 nan 8.250 nan 0.000 0.441 181 V N 1.764 121.683 119.914 0.009 0.000 2.531 181 V HA 0.229 4.349 4.120 0.001 0.000 0.301 181 V C -0.523 175.616 176.094 0.075 0.000 1.034 181 V CA -1.039 61.303 62.300 0.069 0.000 0.865 181 V CB 1.857 33.787 31.823 0.178 0.000 0.995 181 V HN 0.481 nan 8.190 nan 0.000 0.424 182 V N 6.297 126.236 119.914 0.041 0.000 2.370 182 V HA 0.260 4.380 4.120 0.001 0.000 0.257 182 V C 0.316 176.419 176.094 0.014 0.000 1.064 182 V CA 0.070 62.387 62.300 0.028 0.000 0.975 182 V CB 0.385 32.220 31.823 0.021 0.000 1.067 182 V HN 0.641 nan 8.190 nan 0.000 0.485 183 I N 6.008 126.567 120.570 -0.018 0.000 2.278 183 I HA 0.211 4.381 4.170 0.001 0.000 0.296 183 I C 0.438 176.490 176.117 -0.108 0.000 1.121 183 I CA 0.011 61.249 61.300 -0.103 0.000 1.267 183 I CB 0.478 38.309 38.000 -0.281 0.000 1.447 183 I HN 0.707 nan 8.210 nan 0.000 0.509 184 D N 4.471 124.843 120.400 -0.047 0.000 2.540 184 D HA 0.111 4.751 4.640 0.001 0.000 0.229 184 D C 1.425 177.723 176.300 -0.004 0.000 1.250 184 D CA -0.168 53.817 54.000 -0.026 0.000 0.817 184 D CB 0.383 41.181 40.800 -0.003 0.000 1.060 184 D HN 0.382 nan 8.370 nan 0.000 0.508 185 A N 0.725 123.556 122.820 0.018 0.000 1.948 185 A HA -0.079 4.242 4.320 0.001 0.000 0.220 185 A C 1.898 179.512 177.584 0.050 0.000 1.177 185 A CA 1.151 53.227 52.037 0.065 0.000 0.636 185 A CB -0.477 18.619 19.000 0.161 0.000 0.815 185 A HN 0.367 nan 8.150 nan 0.000 0.449 186 L N -1.081 120.161 121.223 0.031 0.000 2.808 186 L HA 0.314 4.654 4.340 0.001 0.000 0.246 186 L C 0.944 177.811 176.870 -0.006 0.000 1.153 186 L CA -0.244 54.608 54.840 0.020 0.000 0.956 186 L CB 0.054 42.131 42.059 0.029 0.000 1.270 186 L HN 0.312 nan 8.230 nan 0.000 0.528 187 A N 0.761 123.575 122.820 -0.011 0.000 2.566 187 A HA 0.113 4.433 4.320 0.001 0.000 0.245 187 A C 0.354 177.930 177.584 -0.014 0.000 1.056 187 A CA 1.076 53.106 52.037 -0.012 0.000 0.757 187 A CB 0.156 19.154 19.000 -0.004 0.000 0.979 187 A HN 0.454 nan 8.150 nan 0.000 0.508 188 D N 0.799 121.185 120.400 -0.023 0.000 2.293 188 D HA -0.016 4.624 4.640 0.001 0.000 0.087 188 D C 1.268 177.518 176.300 -0.083 0.000 1.480 188 D CA 0.566 54.542 54.000 -0.040 0.000 1.256 188 D CB -0.570 40.211 40.800 -0.033 0.000 2.592 188 D HN 0.359 nan 8.370 nan 0.000 0.209 189 K N -1.009 119.315 120.400 -0.128 0.000 2.167 189 K HA 0.114 4.434 4.320 0.001 0.000 0.203 189 K C 0.140 176.459 176.600 -0.470 0.000 1.052 189 K CA 0.788 56.893 56.287 -0.304 0.000 0.956 189 K CB 0.248 32.516 32.500 -0.386 0.000 0.735 189 K HN 0.204 nan 8.250 nan 0.000 0.451 190 Y N 1.011 121.238 120.300 -0.121 0.000 2.621 190 Y HA 0.207 4.758 4.550 0.000 0.000 0.334 190 Y C 0.667 176.528 175.900 -0.065 0.000 1.074 190 Y CA -1.388 56.651 58.100 -0.102 0.000 1.149 190 Y CB 0.864 39.179 38.460 -0.241 0.000 1.302 190 Y HN -0.195 nan 8.280 nan 0.000 0.501 191 E N 1.609 121.916 120.200 0.179 0.000 2.391 191 E HA 0.172 4.522 4.350 0.001 0.000 0.255 191 E C -2.372 174.284 176.600 0.092 0.000 1.187 191 E CA -1.583 54.879 56.400 0.103 0.000 0.941 191 E CB -0.083 29.677 29.700 0.100 0.000 1.010 191 E HN 0.301 nan 8.360 nan 0.000 0.458 192 P HA -0.046 nan 4.420 nan 0.000 0.269 192 P C -0.405 176.922 177.300 0.045 0.000 1.217 192 P CA 0.248 63.361 63.100 0.022 0.000 0.783 192 P CB 0.464 32.172 31.700 0.013 0.000 0.898 193 S N 1.016 116.723 115.700 0.011 0.000 2.430 193 S HA 0.132 4.602 4.470 0.001 0.000 0.289 193 S C -0.271 174.346 174.600 0.028 0.000 1.143 193 S CA -0.416 57.795 58.200 0.019 0.000 1.067 193 S CB -0.607 62.565 63.200 -0.047 0.000 0.964 193 S HN 0.279 nan 8.310 nan 0.000 0.485 194 D N 4.909 125.338 120.400 0.048 0.000 2.494 194 D HA 0.165 4.805 4.640 0.001 0.000 0.217 194 D C -0.555 175.796 176.300 0.084 0.000 1.153 194 D CA -0.464 53.565 54.000 0.048 0.000 0.954 194 D CB -0.300 40.513 40.800 0.021 0.000 1.034 194 D HN 0.373 nan 8.370 nan 0.000 0.518 195 F N 2.864 122.771 119.950 -0.072 0.000 2.504 195 F HA 0.157 4.684 4.527 0.000 0.000 0.369 195 F C 0.988 176.748 175.800 -0.066 0.000 1.082 195 F CA -0.900 57.048 58.000 -0.086 0.000 1.216 195 F CB 0.601 39.532 39.000 -0.115 0.000 1.108 195 F HN 0.179 nan 8.300 nan 0.000 0.554 196 T N 3.610 117.938 114.554 -0.377 0.000 4.475 196 T HA 0.013 4.364 4.350 0.001 0.000 0.254 196 T C 1.587 175.896 174.700 -0.652 0.000 1.160 196 T CA -0.146 61.717 62.100 -0.395 0.000 1.091 196 T CB -0.830 67.965 68.868 -0.122 0.000 1.377 196 T HN 0.770 nan 8.240 nan 0.000 1.057 197 H N 2.743 121.272 119.070 -0.902 0.000 2.265 197 H HA -0.138 4.418 4.556 0.000 0.000 0.295 197 H C 2.253 177.389 175.328 -0.319 0.000 1.084 197 H CA 2.193 57.774 56.048 -0.779 0.000 1.261 197 H CB 0.033 29.600 29.762 -0.325 0.000 1.360 197 H HN 0.539 nan 8.280 nan 0.000 0.487 198 R N 0.330 120.838 120.500 0.014 0.000 2.075 198 R HA -0.104 4.236 4.340 0.001 0.000 0.232 198 R C 2.760 179.077 176.300 0.029 0.000 1.126 198 R CA 1.396 57.552 56.100 0.092 0.000 0.963 198 R CB -0.125 30.290 30.300 0.192 0.000 0.858 198 R HN 0.244 nan 8.270 nan 0.000 0.435 199 R N -0.758 119.728 120.500 -0.023 0.000 2.081 199 R HA -0.185 4.155 4.340 0.001 0.000 0.235 199 R C 1.919 178.182 176.300 -0.062 0.000 1.131 199 R CA 2.051 58.132 56.100 -0.031 0.000 0.960 199 R CB -0.269 29.996 30.300 -0.058 0.000 0.856 199 R HN 0.362 nan 8.270 nan 0.000 0.436 200 H N -0.136 118.826 119.070 -0.181 0.000 2.267 200 H HA -0.167 4.390 4.556 0.001 0.000 0.297 200 H C 1.756 177.038 175.328 -0.077 0.000 1.080 200 H CA 2.019 57.991 56.048 -0.128 0.000 1.278 200 H CB -0.232 29.408 29.762 -0.203 0.000 1.365 200 H HN 0.120 nan 8.280 nan 0.000 0.489 201 L N 0.055 121.294 121.223 0.027 0.000 2.046 201 L HA -0.166 4.174 4.340 0.001 0.000 0.208 201 L C 2.128 179.012 176.870 0.024 0.000 1.077 201 L CA 1.981 56.831 54.840 0.018 0.000 0.747 201 L CB -0.994 41.073 42.059 0.014 0.000 0.896 201 L HN 0.266 nan 8.230 nan 0.000 0.432 202 T N -1.470 113.097 114.554 0.022 0.000 2.746 202 T HA -0.201 4.149 4.350 0.001 0.000 0.267 202 T C 2.089 176.794 174.700 0.009 0.000 1.039 202 T CA 1.643 63.756 62.100 0.023 0.000 1.142 202 T CB -0.420 68.465 68.868 0.027 0.000 0.866 202 T HN 0.481 nan 8.240 nan 0.000 0.444 203 S N 0.663 116.356 115.700 -0.012 0.000 2.356 203 S HA -0.016 4.454 4.470 0.001 0.000 0.223 203 S C 2.051 176.649 174.600 -0.004 0.000 1.032 203 S CA 0.898 59.084 58.200 -0.024 0.000 1.005 203 S CB -0.503 62.653 63.200 -0.073 0.000 0.867 203 S HN 0.427 nan 8.310 nan 0.000 0.449 204 L N 0.515 121.743 121.223 0.008 0.000 2.046 204 L HA -0.090 4.251 4.340 0.001 0.000 0.208 204 L C 2.778 179.673 176.870 0.041 0.000 1.077 204 L CA 1.482 56.340 54.840 0.030 0.000 0.747 204 L CB -0.432 41.651 42.059 0.041 0.000 0.896 204 L HN 0.390 nan 8.230 nan 0.000 0.432 205 M N -1.114 118.508 119.600 0.037 0.000 2.132 205 M HA -0.178 4.302 4.480 0.001 0.000 0.263 205 M C 2.315 178.642 176.300 0.045 0.000 1.065 205 M CA 1.344 56.673 55.300 0.047 0.000 1.122 205 M CB -0.353 32.272 32.600 0.042 0.000 1.365 205 M HN 0.176 nan 8.290 nan 0.000 0.411 206 E N 0.409 120.627 120.200 0.030 0.000 2.118 206 E HA -0.156 4.195 4.350 0.001 0.000 0.195 206 E C 1.705 178.321 176.600 0.026 0.000 0.992 206 E CA 1.416 57.830 56.400 0.024 0.000 0.804 206 E CB 0.019 29.726 29.700 0.013 0.000 0.741 206 E HN 0.384 nan 8.360 nan 0.000 0.458 207 S N 0.238 115.955 115.700 0.029 0.000 2.555 207 S HA -0.035 4.435 4.470 0.001 0.000 0.230 207 S C 1.753 176.377 174.600 0.041 0.000 0.978 207 S CA 0.805 59.022 58.200 0.029 0.000 0.934 207 S CB -0.173 63.043 63.200 0.028 0.000 0.766 207 S HN 0.485 nan 8.310 nan 0.000 0.533 208 I N -1.539 119.065 120.570 0.056 0.000 4.102 208 I HA 0.301 4.471 4.170 0.001 0.000 0.325 208 I C 1.361 177.514 176.117 0.061 0.000 1.471 208 I CA -0.428 60.913 61.300 0.069 0.000 1.133 208 I CB 0.087 38.163 38.000 0.126 0.000 1.184 208 I HN 0.004 nan 8.210 nan 0.000 0.451 209 K N 0.369 120.798 120.400 0.047 0.000 2.280 209 K HA -0.082 4.238 4.320 0.001 0.000 0.202 209 K C 0.325 176.940 176.600 0.026 0.000 1.047 209 K CA 1.591 57.903 56.287 0.041 0.000 0.942 209 K CB -0.159 32.359 32.500 0.030 0.000 0.739 209 K HN 0.308 nan 8.250 nan 0.000 0.457 210 D N 1.018 121.427 120.400 0.015 0.000 2.440 210 D HA 0.032 4.672 4.640 0.001 0.000 0.216 210 D C -0.690 175.602 176.300 -0.013 0.000 1.150 210 D CA 0.012 54.012 54.000 -0.000 0.000 0.832 210 D CB 0.223 41.021 40.800 -0.005 0.000 0.992 210 D HN 0.261 nan 8.370 nan 0.000 0.502 211 D N 1.423 121.817 120.400 -0.009 0.000 2.325 211 D HA 0.034 4.674 4.640 0.001 0.000 0.251 211 D C 0.989 177.255 176.300 -0.056 0.000 1.196 211 D CA -0.059 53.922 54.000 -0.032 0.000 0.866 211 D CB 1.139 41.925 40.800 -0.023 0.000 1.101 211 D HN -0.091 nan 8.370 nan 0.000 0.476 212 K N 2.839 123.192 120.400 -0.078 0.000 2.217 212 K HA -0.126 4.194 4.320 0.001 0.000 0.202 212 K C 1.710 178.244 176.600 -0.109 0.000 1.051 212 K CA 0.435 56.666 56.287 -0.094 0.000 0.952 212 K CB 0.204 32.635 32.500 -0.115 0.000 0.736 212 K HN 0.343 nan 8.250 nan 0.000 0.453 213 L N 0.897 122.044 121.223 -0.126 0.000 2.044 213 L HA -0.014 4.326 4.340 0.001 0.000 0.205 213 L C 2.182 178.999 176.870 -0.088 0.000 1.075 213 L CA 1.642 56.407 54.840 -0.124 0.000 0.747 213 L CB -0.665 41.263 42.059 -0.220 0.000 0.903 213 L HN 0.060 nan 8.230 nan 0.000 0.435 214 A N -0.961 121.749 122.820 -0.183 0.000 1.908 214 A HA -0.282 4.038 4.320 0.001 0.000 0.218 214 A C 2.225 179.599 177.584 -0.350 0.000 1.181 214 A CA 1.974 53.746 52.037 -0.441 0.000 0.627 214 A CB -0.672 18.160 19.000 -0.279 0.000 0.818 214 A HN 0.666 nan 8.150 nan 0.000 0.445 215 Q N -0.874 118.854 119.800 -0.119 0.000 2.124 215 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 215 Q C 2.376 178.345 176.000 -0.051 0.000 0.977 215 Q CA 1.345 57.126 55.803 -0.037 0.000 0.850 215 Q CB -0.347 28.375 28.738 -0.025 0.000 0.901 215 Q HN 0.717 nan 8.270 nan 0.000 0.429 216 A N -0.205 122.553 122.820 -0.104 0.000 1.897 216 A HA -0.113 4.207 4.320 0.001 0.000 0.215 216 A C 1.590 179.000 177.584 -0.289 0.000 1.181 216 A CA 1.017 52.917 52.037 -0.228 0.000 0.620 216 A CB -0.475 18.309 19.000 -0.360 0.000 0.821 216 A HN 0.328 nan 8.150 nan 0.000 0.443 217 F N -0.599 119.309 119.950 -0.070 0.000 2.569 217 F HA 0.074 4.601 4.527 -0.000 0.000 0.295 217 F C 1.039 176.954 175.800 0.192 0.000 1.115 217 F CA 0.469 58.501 58.000 0.053 0.000 1.450 217 F CB -0.180 38.862 39.000 0.070 0.000 1.107 217 F HN 0.272 nan 8.300 nan 0.000 0.563 218 H N 0.956 120.163 119.070 0.229 0.000 2.998 218 H HA 0.063 4.619 4.556 0.000 0.000 0.241 218 H C -0.045 175.345 175.328 0.103 0.000 1.852 218 H CA -0.361 55.786 56.048 0.166 0.000 1.419 218 H CB -0.328 29.517 29.762 0.138 0.000 1.793 218 H HN 0.252 nan 8.280 nan 0.000 0.553 219 D N 0.378 120.903 120.400 0.208 0.000 2.424 219 D HA 0.041 4.681 4.640 0.001 0.000 0.220 219 D C 0.090 176.445 176.300 0.092 0.000 1.150 219 D CA -0.375 53.690 54.000 0.109 0.000 0.831 219 D CB 0.452 41.287 40.800 0.057 0.000 0.981 219 D HN 0.102 nan 8.370 nan 0.000 0.500 220 K N 0.558 121.019 120.400 0.102 0.000 2.378 220 K HA 0.314 4.634 4.320 0.001 0.000 0.252 220 K C -2.147 174.494 176.600 0.069 0.000 0.931 220 K CA -2.026 54.306 56.287 0.076 0.000 0.794 220 K CB 2.265 34.809 32.500 0.075 0.000 1.181 220 K HN -0.303 nan 8.250 nan 0.000 0.425 221 P HA -0.169 nan 4.420 nan 0.000 0.216 221 P C 0.110 177.437 177.300 0.046 0.000 1.154 221 P CA 1.483 64.612 63.100 0.048 0.000 0.865 221 P CB 0.354 32.076 31.700 0.038 0.000 0.789 222 E N -1.680 118.547 120.200 0.045 0.000 2.419 222 E HA 0.126 4.476 4.350 0.001 0.000 0.190 222 E C 1.514 178.142 176.600 0.046 0.000 1.040 222 E CA -0.299 56.127 56.400 0.044 0.000 0.900 222 E CB -0.503 29.220 29.700 0.038 0.000 1.054 222 E HN 0.252 nan 8.360 nan 0.000 0.462 223 I N 0.725 121.323 120.570 0.047 0.000 2.361 223 I HA -0.261 3.909 4.170 0.001 0.000 0.251 223 I C 1.606 177.722 176.117 -0.002 0.000 1.133 223 I CA 1.083 62.408 61.300 0.042 0.000 1.413 223 I CB 0.246 38.289 38.000 0.072 0.000 1.073 223 I HN 0.250 nan 8.210 nan 0.000 0.424 224 L N -0.293 120.910 121.223 -0.032 0.000 2.291 224 L HA -0.199 4.142 4.340 0.001 0.000 0.214 224 L C 2.566 179.433 176.870 -0.005 0.000 1.120 224 L CA 0.581 55.375 54.840 -0.077 0.000 0.799 224 L CB -0.706 41.301 42.059 -0.086 0.000 0.925 224 L HN 0.407 nan 8.230 nan 0.000 0.446 225 C N 0.184 119.516 119.300 0.054 0.000 2.419 225 C HA -0.122 4.338 4.460 0.001 0.000 0.281 225 C C 2.995 178.073 174.990 0.147 0.000 1.336 225 C CA 0.695 59.798 59.018 0.142 0.000 1.770 225 C CB -1.165 26.660 27.740 0.142 0.000 1.929 225 C HN 0.603 nan 8.230 nan 0.000 0.509 226 A N 0.476 123.346 122.820 0.082 0.000 2.168 226 A HA -0.079 4.241 4.320 0.001 0.000 0.215 226 A C 2.079 179.679 177.584 0.028 0.000 1.152 226 A CA 1.864 53.948 52.037 0.079 0.000 0.716 226 A CB -0.780 18.263 19.000 0.071 0.000 0.794 226 A HN 0.574 nan 8.150 nan 0.000 0.465 227 T N -0.854 113.685 114.554 -0.025 0.000 2.699 227 T HA -0.219 4.132 4.350 0.001 0.000 0.268 227 T C 1.758 176.400 174.700 -0.096 0.000 1.036 227 T CA 1.955 64.011 62.100 -0.073 0.000 1.147 227 T CB -0.440 68.369 68.868 -0.097 0.000 0.862 227 T HN 0.650 nan 8.240 nan 0.000 0.446 228 C N -0.596 118.603 119.300 -0.169 0.000 2.464 228 C HA 0.178 4.638 4.460 0.001 0.000 0.348 228 C C 1.176 175.854 174.990 -0.520 0.000 1.367 228 C CA -0.623 58.178 59.018 -0.363 0.000 2.012 228 C CB -0.496 26.982 27.740 -0.436 0.000 2.434 228 C HN 0.526 nan 8.230 nan 0.000 0.536 229 H N 2.700 121.691 119.070 -0.131 0.000 2.855 229 H HA 0.162 4.719 4.556 0.000 0.000 0.238 229 H C 0.413 175.713 175.328 -0.047 0.000 1.847 229 H CA 0.256 56.239 56.048 -0.109 0.000 1.368 229 H CB -0.782 28.973 29.762 -0.012 0.000 1.758 229 H HN 0.732 nan 8.280 nan 0.000 0.546 230 H N -0.993 118.110 119.070 0.055 0.000 2.505 230 H HA 0.356 4.912 4.556 -0.000 0.000 0.358 230 H C 0.252 175.604 175.328 0.040 0.000 1.304 230 H CA -0.918 55.151 56.048 0.035 0.000 1.393 230 H CB 1.309 31.071 29.762 0.000 0.000 1.591 230 H HN 0.279 nan 8.280 nan 0.000 0.595 231 R N -0.484 120.143 120.500 0.212 0.000 3.641 231 R HA -0.176 4.165 4.340 0.001 0.000 0.286 231 R C -0.843 175.510 176.300 0.088 0.000 1.153 231 R CA 0.857 57.017 56.100 0.101 0.000 0.775 231 R CB -1.905 28.431 30.300 0.061 0.000 1.215 231 R HN 0.899 nan 8.270 nan 0.000 0.474 232 S N -1.613 114.141 115.700 0.091 0.000 2.579 232 S HA 0.706 5.176 4.470 0.001 0.000 0.272 232 S C -2.846 171.786 174.600 0.054 0.000 1.141 232 S CA -1.618 56.619 58.200 0.062 0.000 0.843 232 S CB 2.609 65.846 63.200 0.063 0.000 1.122 232 S HN -0.091 nan 8.310 nan 0.000 0.468 233 P HA 0.208 nan 4.420 nan 0.000 0.266 233 P C -0.545 176.775 177.300 0.034 0.000 1.195 233 P CA -0.296 62.824 63.100 0.033 0.000 0.768 233 P CB 0.176 31.890 31.700 0.023 0.000 0.838 234 L N 1.826 123.072 121.223 0.038 0.000 2.578 234 L HA 0.175 4.515 4.340 0.001 0.000 0.279 234 L C 0.827 177.708 176.870 0.019 0.000 1.227 234 L CA 0.892 55.754 54.840 0.035 0.000 0.900 234 L CB -0.122 41.962 42.059 0.042 0.000 1.144 234 L HN 0.460 nan 8.230 nan 0.000 0.496 235 S N 2.383 118.086 115.700 0.004 0.000 2.543 235 S HA 0.377 4.847 4.470 0.001 0.000 0.274 235 S C 0.236 174.816 174.600 -0.033 0.000 1.149 235 S CA -0.766 57.426 58.200 -0.014 0.000 0.866 235 S CB 1.291 64.477 63.200 -0.023 0.000 1.111 235 S HN 0.566 nan 8.310 nan 0.000 0.457 236 L N 2.293 123.498 121.223 -0.029 0.000 2.552 236 L HA 0.170 4.511 4.340 0.001 0.000 0.227 236 L C 0.772 177.598 176.870 -0.073 0.000 1.146 236 L CA 0.967 55.785 54.840 -0.038 0.000 0.858 236 L CB -0.164 41.883 42.059 -0.019 0.000 0.969 236 L HN 0.869 nan 8.230 nan 0.000 0.451 237 T N -2.498 112.010 114.554 -0.078 0.000 3.542 237 T HA 0.349 4.700 4.350 0.001 0.000 0.276 237 T C -2.284 172.358 174.700 -0.096 0.000 1.412 237 T CA -1.304 60.743 62.100 -0.088 0.000 1.664 237 T CB 0.427 69.265 68.868 -0.050 0.000 0.863 237 T HN -0.124 nan 8.240 nan 0.000 0.661 238 P HA 0.389 nan 4.420 nan 0.000 0.272 238 P C -2.406 174.859 177.300 -0.059 0.000 1.240 238 P CA -1.060 61.965 63.100 -0.126 0.000 0.791 238 P CB -0.101 31.447 31.700 -0.255 0.000 0.978 239 P HA 0.156 nan 4.420 nan 0.000 0.270 239 P C -0.170 177.170 177.300 0.066 0.000 1.223 239 P CA -0.019 63.098 63.100 0.027 0.000 0.785 239 P CB 0.487 32.206 31.700 0.032 0.000 0.923 240 K N 0.413 120.851 120.400 0.062 0.000 2.295 240 K HA 0.086 4.406 4.320 0.001 0.000 0.270 240 K C 1.270 177.916 176.600 0.076 0.000 1.011 240 K CA -0.453 55.886 56.287 0.087 0.000 0.953 240 K CB 0.171 32.715 32.500 0.073 0.000 0.956 240 K HN 0.435 nan 8.250 nan 0.000 0.477 241 C N 1.579 120.916 119.300 0.062 0.000 2.391 241 C HA -0.137 4.323 4.460 0.001 0.000 0.276 241 C C 2.358 177.373 174.990 0.043 0.000 1.217 241 C CA 1.289 60.309 59.018 0.003 0.000 1.766 241 C CB -1.219 26.367 27.740 -0.257 0.000 2.046 241 C HN 1.071 nan 8.230 nan 0.000 0.475 242 G N -0.814 107.999 108.800 0.022 0.000 2.848 242 G HA2 -0.066 3.895 3.960 0.001 0.000 0.208 242 G HA3 -0.066 3.895 3.960 0.001 0.000 0.208 242 G C 1.696 176.611 174.900 0.025 0.000 1.152 242 G CA 0.916 46.034 45.100 0.029 0.000 0.789 242 G HN 0.533 nan 8.290 nan 0.000 0.531 243 S N -1.061 114.653 115.700 0.024 0.000 2.428 243 S HA -0.065 4.406 4.470 0.001 0.000 0.230 243 S C 2.041 176.627 174.600 -0.024 0.000 1.014 243 S CA 1.060 59.263 58.200 0.006 0.000 0.957 243 S CB -0.131 63.076 63.200 0.012 0.000 0.784 243 S HN 0.480 nan 8.310 nan 0.000 0.499 244 C N -0.002 119.269 119.300 -0.048 0.000 3.097 244 C HA 0.377 4.837 4.460 0.001 0.000 0.335 244 C C 0.472 175.306 174.990 -0.259 0.000 1.283 244 C CA -0.632 58.288 59.018 -0.164 0.000 1.778 244 C CB -0.572 27.025 27.740 -0.237 0.000 2.365 244 C HN 0.476 nan 8.230 nan 0.000 0.627 245 H N 2.172 121.207 119.070 -0.058 0.000 2.597 245 H HA 0.282 4.839 4.556 0.002 0.000 0.303 245 H C 0.221 175.507 175.328 -0.070 0.000 1.057 245 H CA 0.340 56.340 56.048 -0.080 0.000 1.261 245 H CB 1.173 30.850 29.762 -0.141 0.000 1.397 245 H HN 0.377 nan 8.280 nan 0.000 0.461 246 T N -0.400 114.174 114.554 0.033 0.000 2.849 246 T HA 0.083 4.433 4.350 0.001 0.000 0.284 246 T C 1.518 176.227 174.700 0.015 0.000 1.004 246 T CA -0.918 61.190 62.100 0.013 0.000 1.021 246 T CB 2.025 70.891 68.868 -0.003 0.000 1.013 246 T HN 0.522 nan 8.240 nan 0.000 0.527 247 K N 0.262 120.667 120.400 0.009 0.000 2.057 247 K HA -0.045 4.275 4.320 0.001 0.000 0.206 247 K C 0.532 177.132 176.600 0.001 0.000 1.050 247 K CA 1.125 57.415 56.287 0.006 0.000 0.935 247 K CB 0.094 32.599 32.500 0.008 0.000 0.715 247 K HN 0.737 nan 8.250 nan 0.000 0.439 248 E N 0.490 120.691 120.200 0.002 0.000 2.222 248 E HA 0.241 4.591 4.350 0.001 0.000 0.267 248 E C -0.439 176.162 176.600 0.002 0.000 0.963 248 E CA -0.716 55.685 56.400 0.001 0.000 0.837 248 E CB 1.872 31.572 29.700 0.000 0.000 1.183 248 E HN 0.086 nan 8.360 nan 0.000 0.403 249 I N 2.016 122.587 120.570 0.002 0.000 2.826 249 I HA -0.151 4.019 4.170 0.001 0.000 0.295 249 I C 0.210 176.326 176.117 -0.001 0.000 1.213 249 I CA 0.701 62.002 61.300 0.003 0.000 1.436 249 I CB 0.015 38.016 38.000 0.002 0.000 1.348 249 I HN 0.456 nan 8.210 nan 0.000 0.570 250 D N 5.744 126.142 120.400 -0.004 0.000 2.329 250 D HA 0.364 5.005 4.640 0.001 0.000 0.232 250 D C 0.678 176.971 176.300 -0.010 0.000 1.088 250 D CA -0.444 53.551 54.000 -0.010 0.000 0.835 250 D CB 1.843 42.633 40.800 -0.016 0.000 1.078 250 D HN 0.550 nan 8.370 nan 0.000 0.495 251 A N 3.726 126.541 122.820 -0.009 0.000 2.076 251 A HA -0.012 4.309 4.320 0.001 0.000 0.220 251 A C 1.994 179.571 177.584 -0.012 0.000 1.160 251 A CA 1.718 53.750 52.037 -0.009 0.000 0.653 251 A CB -0.515 18.481 19.000 -0.008 0.000 0.801 251 A HN 0.655 nan 8.150 nan 0.000 0.455 252 A N -1.173 121.638 122.820 -0.015 0.000 2.066 252 A HA 0.023 4.344 4.320 0.001 0.000 0.218 252 A C 0.663 178.234 177.584 -0.022 0.000 1.157 252 A CA 1.213 53.239 52.037 -0.018 0.000 0.670 252 A CB 0.050 19.038 19.000 -0.019 0.000 0.804 252 A HN 0.349 nan 8.150 nan 0.000 0.453 253 D N -1.282 119.103 120.400 -0.024 0.000 2.739 253 D HA 0.220 4.860 4.640 0.001 0.000 0.335 253 D C -2.238 174.049 176.300 -0.020 0.000 1.216 253 D CA -1.003 52.980 54.000 -0.029 0.000 0.808 253 D CB 0.760 41.534 40.800 -0.043 0.000 1.121 253 D HN 0.132 nan 8.370 nan 0.000 0.499 254 P HA -0.014 nan 4.420 nan 0.000 0.228 254 P C 1.427 178.722 177.300 -0.007 0.000 1.151 254 P CA 0.648 63.742 63.100 -0.009 0.000 0.770 254 P CB 0.400 32.095 31.700 -0.009 0.000 0.786 255 G N -1.100 107.694 108.800 -0.011 0.000 3.088 255 G HA2 -0.020 3.940 3.960 0.001 0.000 0.217 255 G HA3 -0.020 3.940 3.960 0.001 0.000 0.217 255 G C 0.545 175.445 174.900 0.001 0.000 1.159 255 G CA -0.256 44.839 45.100 -0.008 0.000 0.760 255 G HN 0.181 nan 8.290 nan 0.000 0.550 256 R N 1.469 121.970 120.500 0.002 0.000 2.234 256 R HA 0.330 4.671 4.340 0.001 0.000 0.324 256 R C -2.269 174.080 176.300 0.082 0.000 1.054 256 R CA -1.591 54.527 56.100 0.030 0.000 0.912 256 R CB 0.895 31.174 30.300 -0.035 0.000 1.030 256 R HN -0.012 nan 8.270 nan 0.000 0.455 257 P HA -0.027 nan 4.420 nan 0.000 0.270 257 P C -0.895 176.471 177.300 0.109 0.000 1.223 257 P CA -0.252 62.889 63.100 0.069 0.000 0.785 257 P CB 0.421 32.110 31.700 -0.019 0.000 0.923 258 N N 1.606 120.320 118.700 0.025 0.000 2.327 258 N HA -0.002 4.738 4.740 0.001 0.000 0.257 258 N C 0.852 176.324 175.510 -0.063 0.000 1.281 258 N CA -0.468 52.590 53.050 0.014 0.000 0.942 258 N CB -0.472 38.012 38.487 -0.004 0.000 1.199 258 N HN 0.168 nan 8.380 nan 0.000 0.532 259 L N -0.430 120.751 121.223 -0.070 0.000 2.083 259 L HA 0.011 4.352 4.340 0.001 0.000 0.209 259 L C 2.282 179.011 176.870 -0.235 0.000 1.083 259 L CA 1.609 56.333 54.840 -0.194 0.000 0.752 259 L CB -0.823 41.182 42.059 -0.089 0.000 0.899 259 L HN 0.819 nan 8.230 nan 0.000 0.433 260 M N -1.382 118.145 119.600 -0.121 0.000 2.132 260 M HA -0.127 4.353 4.480 0.001 0.000 0.263 260 M C 2.061 178.201 176.300 -0.267 0.000 1.065 260 M CA 1.851 57.049 55.300 -0.169 0.000 1.122 260 M CB -0.113 32.383 32.600 -0.174 0.000 1.365 260 M HN 0.292 nan 8.290 nan 0.000 0.411 261 A N 0.225 122.945 122.820 -0.165 0.000 2.015 261 A HA 0.060 4.380 4.320 0.001 0.000 0.219 261 A C 2.264 179.755 177.584 -0.155 0.000 1.163 261 A CA 1.490 53.468 52.037 -0.098 0.000 0.646 261 A CB -0.960 18.012 19.000 -0.048 0.000 0.806 261 A HN 0.654 nan 8.150 nan 0.000 0.448 262 A N -0.697 121.935 122.820 -0.313 0.000 1.858 262 A HA -0.086 4.235 4.320 0.001 0.000 0.216 262 A C 2.060 179.418 177.584 -0.377 0.000 1.190 262 A CA 1.671 53.405 52.037 -0.504 0.000 0.617 262 A CB -0.905 17.510 19.000 -0.974 0.000 0.827 262 A HN 0.529 nan 8.150 nan 0.000 0.443 263 Y N -0.231 119.912 120.300 -0.262 0.000 2.070 263 Y HA -0.248 4.303 4.550 0.001 0.000 0.280 263 Y C 2.505 178.336 175.900 -0.115 0.000 1.148 263 Y CA 1.682 59.646 58.100 -0.227 0.000 1.125 263 Y CB -1.245 37.083 38.460 -0.220 0.000 0.975 263 Y HN 0.525 nan 8.280 nan 0.000 0.492 264 H N -0.692 118.387 119.070 0.015 0.000 2.290 264 H HA -0.175 4.381 4.556 0.001 0.000 0.298 264 H C 2.252 177.530 175.328 -0.082 0.000 1.087 264 H CA 1.288 57.313 56.048 -0.037 0.000 1.291 264 H CB -0.397 29.359 29.762 -0.011 0.000 1.369 264 H HN 0.224 nan 8.280 nan 0.000 0.492 265 L N 0.409 121.660 121.223 0.047 0.000 2.079 265 L HA -0.200 4.140 4.340 0.001 0.000 0.210 265 L C 2.573 179.406 176.870 -0.063 0.000 1.081 265 L CA 1.291 56.121 54.840 -0.017 0.000 0.752 265 L CB -0.293 41.747 42.059 -0.032 0.000 0.896 265 L HN 0.391 nan 8.230 nan 0.000 0.433 266 E N -0.409 119.731 120.200 -0.099 0.000 2.028 266 E HA -0.185 4.165 4.350 0.001 0.000 0.190 266 E C 2.379 178.863 176.600 -0.193 0.000 0.984 266 E CA 1.572 57.888 56.400 -0.140 0.000 0.800 266 E CB 0.052 29.637 29.700 -0.192 0.000 0.758 266 E HN 0.536 nan 8.360 nan 0.000 0.448 267 C N 0.624 119.785 119.300 -0.231 0.000 2.413 267 C HA -0.130 4.330 4.460 0.001 0.000 0.277 267 C C 2.715 177.399 174.990 -0.509 0.000 1.228 267 C CA 0.811 59.590 59.018 -0.398 0.000 1.731 267 C CB -0.963 26.562 27.740 -0.359 0.000 2.042 267 C HN 0.512 nan 8.230 nan 0.000 0.468 268 M N 1.298 120.738 119.600 -0.267 0.000 2.319 268 M HA 0.032 4.512 4.480 0.001 0.000 0.265 268 M C 2.398 178.643 176.300 -0.091 0.000 1.068 268 M CA 1.622 56.825 55.300 -0.161 0.000 1.118 268 M CB -0.751 31.797 32.600 -0.086 0.000 1.395 268 M HN 0.603 nan 8.290 nan 0.000 0.435 269 G N 0.002 108.744 108.800 -0.097 0.000 2.421 269 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 269 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 269 G C 1.704 176.588 174.900 -0.026 0.000 1.171 269 G CA 1.050 46.122 45.100 -0.047 0.000 0.775 269 G HN 0.542 nan 8.290 nan 0.000 0.543 270 C N 0.217 119.479 119.300 -0.062 0.000 2.446 270 C HA 0.025 4.485 4.460 0.001 0.000 0.277 270 C C 2.536 177.590 174.990 0.106 0.000 1.275 270 C CA 1.350 60.374 59.018 0.009 0.000 1.727 270 C CB -1.395 26.346 27.740 0.003 0.000 2.010 270 C HN 0.634 nan 8.230 nan 0.000 0.486 271 H N 0.273 119.354 119.070 0.019 0.000 2.319 271 H HA -0.216 4.341 4.556 0.001 0.000 0.297 271 H C 2.342 177.672 175.328 0.004 0.000 1.097 271 H CA 1.998 58.055 56.048 0.015 0.000 1.285 271 H CB -0.107 29.659 29.762 0.006 0.000 1.368 271 H HN 0.545 nan 8.280 nan 0.000 0.495 272 K N 0.762 121.239 120.400 0.128 0.000 2.025 272 K HA -0.103 4.217 4.320 0.001 0.000 0.207 272 K C 2.560 179.192 176.600 0.054 0.000 1.049 272 K CA 1.230 57.556 56.287 0.066 0.000 0.933 272 K CB -0.259 32.263 32.500 0.037 0.000 0.714 272 K HN 0.269 nan 8.250 nan 0.000 0.438 273 G N 1.728 110.561 108.800 0.055 0.000 2.469 273 G HA2 -0.248 3.713 3.960 0.001 0.000 0.219 273 G HA3 -0.248 3.713 3.960 0.001 0.000 0.219 273 G C 1.316 176.249 174.900 0.055 0.000 1.150 273 G CA 1.315 46.446 45.100 0.052 0.000 0.763 273 G HN 0.552 nan 8.290 nan 0.000 0.561 274 M N -1.612 118.027 119.600 0.066 0.000 2.673 274 M HA 0.747 5.227 4.480 0.001 0.000 0.334 274 M C 0.772 177.093 176.300 0.035 0.000 1.211 274 M CA -0.018 55.314 55.300 0.053 0.000 0.962 274 M CB 0.649 33.286 32.600 0.061 0.000 1.343 274 M HN 0.430 nan 8.290 nan 0.000 0.511 275 A N 0.390 123.230 122.820 0.032 0.000 2.610 275 A HA -0.074 4.246 4.320 0.001 0.000 0.299 275 A C -0.075 177.504 177.584 -0.008 0.000 1.487 275 A CA 0.500 52.545 52.037 0.013 0.000 0.743 275 A CB -2.386 16.618 19.000 0.007 0.000 1.070 275 A HN 0.527 nan 8.150 nan 0.000 0.439 276 V N 0.378 120.283 119.914 -0.015 0.000 2.455 276 V HA 0.353 4.473 4.120 0.001 0.000 0.273 276 V C 1.718 177.759 176.094 -0.089 0.000 1.045 276 V CA 0.519 62.768 62.300 -0.085 0.000 0.976 276 V CB 0.826 32.531 31.823 -0.197 0.000 0.993 276 V HN 1.177 nan 8.190 nan 0.000 0.475 277 A N 6.383 129.153 122.820 -0.084 0.000 1.873 277 A HA 0.038 4.358 4.320 0.001 0.000 0.215 277 A C 1.102 178.639 177.584 -0.079 0.000 1.186 277 A CA 1.169 53.167 52.037 -0.066 0.000 0.616 277 A CB 0.064 19.032 19.000 -0.054 0.000 0.823 277 A HN 0.647 nan 8.150 nan 0.000 0.442 278 R N -0.780 119.653 120.500 -0.112 0.000 2.604 278 R HA 0.428 4.769 4.340 0.001 0.000 0.281 278 R C -3.250 172.942 176.300 -0.180 0.000 1.020 278 R CA -1.876 54.156 56.100 -0.113 0.000 0.899 278 R CB 0.963 31.217 30.300 -0.077 0.000 1.205 278 R HN 0.164 nan 8.270 nan 0.000 0.450 279 P HA 0.288 nan 4.420 nan 0.000 0.279 279 P C -0.330 176.933 177.300 -0.063 0.000 1.239 279 P CA -0.430 62.615 63.100 -0.091 0.000 0.789 279 P CB 0.935 32.603 31.700 -0.053 0.000 0.933 280 R N 1.400 121.871 120.500 -0.049 0.000 2.726 280 R HA 0.097 4.437 4.340 0.001 0.000 0.272 280 R C 0.775 177.056 176.300 -0.031 0.000 1.097 280 R CA -0.531 55.551 56.100 -0.029 0.000 1.198 280 R CB 0.061 30.342 30.300 -0.030 0.000 1.114 280 R HN 0.412 nan 8.270 nan 0.000 0.550 281 D N 0.380 120.761 120.400 -0.031 0.000 2.310 281 D HA -0.098 4.542 4.640 0.001 0.000 0.212 281 D C 1.426 177.667 176.300 -0.098 0.000 0.965 281 D CA 1.447 55.403 54.000 -0.073 0.000 0.879 281 D CB -0.107 40.654 40.800 -0.065 0.000 0.921 281 D HN 0.636 nan 8.370 nan 0.000 0.510 282 T N -2.500 112.016 114.554 -0.064 0.000 3.107 282 T HA 0.017 4.367 4.350 0.001 0.000 0.249 282 T C 0.538 175.206 174.700 -0.053 0.000 1.096 282 T CA -0.246 61.823 62.100 -0.052 0.000 1.012 282 T CB 0.171 69.023 68.868 -0.027 0.000 0.977 282 T HN -0.203 nan 8.240 nan 0.000 0.527 283 D N 1.576 121.932 120.400 -0.072 0.000 2.896 283 D HA 0.261 4.902 4.640 0.001 0.000 0.240 283 D C 1.161 177.378 176.300 -0.138 0.000 1.193 283 D CA -0.381 53.574 54.000 -0.076 0.000 0.983 283 D CB -0.315 40.445 40.800 -0.067 0.000 1.074 283 D HN 0.398 nan 8.370 nan 0.000 0.496 284 C N -0.068 119.148 119.300 -0.140 0.000 2.376 284 C HA -0.209 4.251 4.460 0.001 0.000 0.275 284 C C 2.734 177.509 174.990 -0.359 0.000 1.200 284 C CA 1.527 60.388 59.018 -0.261 0.000 1.756 284 C CB -1.361 26.336 27.740 -0.072 0.000 2.050 284 C HN 0.537 nan 8.230 nan 0.000 0.460 285 T N -1.460 113.032 114.554 -0.103 0.000 3.051 285 T HA -0.112 4.239 4.350 0.001 0.000 0.269 285 T C 1.316 175.969 174.700 -0.079 0.000 1.127 285 T CA 1.831 63.921 62.100 -0.017 0.000 1.107 285 T CB -0.732 68.188 68.868 0.087 0.000 0.898 285 T HN 0.568 nan 8.240 nan 0.000 0.517 286 T N 0.752 115.230 114.554 -0.126 0.000 2.904 286 T HA -0.026 4.324 4.350 0.001 0.000 0.267 286 T C 2.041 176.668 174.700 -0.122 0.000 1.059 286 T CA 1.066 63.109 62.100 -0.094 0.000 1.137 286 T CB -0.522 68.298 68.868 -0.080 0.000 0.879 286 T HN 0.543 nan 8.240 nan 0.000 0.467 287 C N 0.640 119.777 119.300 -0.272 0.000 2.551 287 C HA 0.183 4.644 4.460 0.001 0.000 0.277 287 C C 0.402 175.241 174.990 -0.251 0.000 1.349 287 C CA -0.257 58.593 59.018 -0.279 0.000 1.750 287 C CB -0.737 26.757 27.740 -0.410 0.000 2.058 287 C HN 0.742 nan 8.230 nan 0.000 0.518 288 H N -1.545 117.448 119.070 -0.128 0.000 3.149 288 H HA 0.486 5.042 4.556 0.000 0.000 0.334 288 H C -1.044 174.285 175.328 0.001 0.000 1.000 288 H CA -0.741 55.252 56.048 -0.092 0.000 1.415 288 H CB -0.074 29.596 29.762 -0.154 0.000 1.819 288 H HN 0.010 nan 8.280 nan 0.000 0.486 289 K N 1.776 122.307 120.400 0.219 0.000 2.258 289 K HA 0.542 4.863 4.320 0.001 0.000 0.264 289 K C 0.420 177.246 176.600 0.377 0.000 1.007 289 K CA -0.221 56.206 56.287 0.234 0.000 0.941 289 K CB 0.777 33.356 32.500 0.132 0.000 0.966 289 K HN 0.775 nan 8.250 nan 0.000 0.480 290 A N 1.539 124.561 122.820 0.337 0.000 2.531 290 A HA 0.269 4.590 4.320 0.001 0.000 0.236 290 A C 0.128 177.749 177.584 0.062 0.000 1.062 290 A CA -0.029 52.109 52.037 0.168 0.000 0.760 290 A CB 0.013 19.047 19.000 0.057 0.000 0.995 290 A HN 0.763 nan 8.150 nan 0.000 0.501 291 A N 1.738 124.535 122.820 -0.039 0.000 2.477 291 A HA 0.550 4.870 4.320 0.001 0.000 0.246 291 A C 0.954 178.522 177.584 -0.025 0.000 1.078 291 A CA 0.243 52.264 52.037 -0.027 0.000 0.770 291 A CB -0.294 18.666 19.000 -0.068 0.000 1.011 291 A HN 2.099 nan 8.150 nan 0.000 0.494 292 A N 0.000 122.816 122.820 -0.006 0.000 2.254 292 A HA 0.000 4.320 4.320 0.001 0.000 0.244 292 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 292 A CB 0.000 19.002 19.000 0.003 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486