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 2wwx_1_A DATA FIRST_RESID 5 DATA SEQUENCE YDYLFKLLLI GDSGVGKScL LLRFADDTYT ESYISTIGVD FKIRTIELDG DATA SEQUENCE KTIKLQIWDT AGQERFRTIT SSYYRGAHGI IVVYDVTDQE SFNNVKQWLQ DATA SEQUENCE EIDRYASENV NKLLVGIKcD LTTKKVVDYT TAKEFADSLG IPFLETSAKN DATA SEQUENCE ATNVEQSFMT MAAEIKKRMG 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.816 175.900 -0.141 0.000 1.272 5 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 5 Y CB 0.000 38.411 38.460 -0.081 0.000 1.050 6 D N 0.125 120.513 120.400 -0.020 0.000 2.224 6 D HA -0.037 4.600 4.640 -0.005 0.000 0.205 6 D C -0.588 175.367 176.300 -0.574 0.000 0.965 6 D CA 1.892 55.708 54.000 -0.307 0.000 0.852 6 D CB 0.320 40.933 40.800 -0.312 0.000 0.947 6 D HN 0.375 nan 8.370 nan 0.000 0.494 7 Y N -0.866 119.390 120.300 -0.073 0.000 2.544 7 Y HA 0.398 4.945 4.550 -0.005 0.000 0.342 7 Y C -0.875 174.799 175.900 -0.377 0.000 1.062 7 Y CA -1.230 56.713 58.100 -0.262 0.000 1.023 7 Y CB 2.031 40.134 38.460 -0.596 0.000 1.308 7 Y HN -0.297 nan 8.280 nan 0.000 0.457 8 L N 3.863 125.006 121.223 -0.133 0.000 2.372 8 L HA 0.625 4.962 4.340 -0.005 0.000 0.273 8 L C -2.069 174.805 176.870 0.006 0.000 0.989 8 L CA -0.501 54.252 54.840 -0.143 0.000 0.841 8 L CB 0.404 42.470 42.059 0.012 0.000 1.225 8 L HN 0.524 nan 8.230 nan 0.000 0.414 9 F N 3.952 123.866 119.950 -0.060 0.000 2.427 9 F HA 0.498 5.023 4.527 -0.003 0.000 0.346 9 F C 0.342 176.252 175.800 0.184 0.000 1.120 9 F CA -1.077 56.845 58.000 -0.130 0.000 1.033 9 F CB 1.590 40.495 39.000 -0.159 0.000 1.126 9 F HN 0.277 nan 8.300 nan 0.000 0.462 10 K N 5.382 126.195 120.400 0.689 0.000 2.234 10 K HA 0.564 4.880 4.320 -0.005 0.000 0.277 10 K C -0.985 175.872 176.600 0.428 0.000 1.038 10 K CA -0.416 56.207 56.287 0.560 0.000 0.888 10 K CB 1.577 34.306 32.500 0.380 0.000 1.091 10 K HN 0.536 nan 8.250 nan 0.000 0.467 11 L N 3.978 125.447 121.223 0.410 0.000 2.346 11 L HA 0.466 4.803 4.340 -0.005 0.000 0.276 11 L C -0.853 176.201 176.870 0.307 0.000 1.006 11 L CA -1.257 53.767 54.840 0.306 0.000 0.817 11 L CB 1.194 43.409 42.059 0.261 0.000 1.272 11 L HN 0.345 nan 8.230 nan 0.000 0.421 12 L N 3.591 124.951 121.223 0.228 0.000 2.296 12 L HA 0.486 4.822 4.340 -0.005 0.000 0.286 12 L C -0.758 176.234 176.870 0.202 0.000 1.023 12 L CA -0.322 54.636 54.840 0.197 0.000 0.812 12 L CB 1.575 43.705 42.059 0.117 0.000 1.223 12 L HN 0.417 nan 8.230 nan 0.000 0.421 13 L N 6.642 127.980 121.223 0.192 0.000 2.265 13 L HA 0.554 4.891 4.340 -0.005 0.000 0.289 13 L C -0.786 176.198 176.870 0.190 0.000 1.033 13 L CA 0.143 55.097 54.840 0.190 0.000 0.814 13 L CB 0.644 42.794 42.059 0.152 0.000 1.203 13 L HN 0.448 nan 8.230 nan 0.000 0.423 14 I N 5.073 125.778 120.570 0.225 0.000 2.354 14 I HA 0.788 4.954 4.170 -0.005 0.000 0.292 14 I C 0.446 176.727 176.117 0.274 0.000 0.989 14 I CA -0.479 60.974 61.300 0.256 0.000 1.188 14 I CB 1.487 39.678 38.000 0.318 0.000 1.342 14 I HN 0.749 nan 8.210 nan 0.000 0.457 15 G N 4.193 113.145 108.800 0.253 0.000 2.411 15 G HA2 0.209 4.166 3.960 -0.005 0.000 0.295 15 G HA3 0.209 4.166 3.960 -0.005 0.000 0.295 15 G C -1.812 173.233 174.900 0.241 0.000 1.542 15 G CA -0.672 44.606 45.100 0.297 0.000 0.814 15 G HN 0.387 nan 8.290 nan 0.000 0.557 16 D N -0.051 120.527 120.400 0.297 0.000 2.398 16 D HA 0.541 5.178 4.640 -0.005 0.000 0.247 16 D C 0.915 177.303 176.300 0.148 0.000 1.227 16 D CA 0.143 54.276 54.000 0.221 0.000 0.980 16 D CB 1.150 42.117 40.800 0.279 0.000 1.106 16 D HN 0.239 nan 8.370 nan 0.000 0.493 17 S N -0.827 114.938 115.700 0.107 0.000 2.562 17 S HA 0.405 4.872 4.470 -0.005 0.000 0.281 17 S C 1.112 175.762 174.600 0.083 0.000 1.333 17 S CA 0.407 58.655 58.200 0.080 0.000 1.052 17 S CB 0.845 64.077 63.200 0.054 0.000 0.884 17 S HN 0.653 nan 8.310 nan 0.000 0.506 18 G N 0.822 109.665 108.800 0.071 0.000 2.153 18 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.252 18 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.252 18 G C 0.558 175.503 174.900 0.076 0.000 0.994 18 G CA 0.393 45.532 45.100 0.065 0.000 0.698 18 G HN 1.357 nan 8.290 nan 0.000 0.521 19 V N -3.615 116.354 119.914 0.093 0.000 3.660 19 V HA 0.668 4.784 4.120 -0.005 0.000 0.276 19 V C 1.694 177.833 176.094 0.075 0.000 1.317 19 V CA 1.319 63.679 62.300 0.100 0.000 1.097 19 V CB 0.338 32.248 31.823 0.145 0.000 0.863 19 V HN 2.151 nan 8.190 nan 0.000 0.438 20 G N 0.613 109.455 108.800 0.071 0.000 2.159 20 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.170 20 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.170 20 G C 0.600 175.547 174.900 0.077 0.000 1.007 20 G CA 0.256 45.392 45.100 0.060 0.000 0.672 20 G HN 0.429 nan 8.290 nan 0.000 0.507 21 K N 1.001 121.457 120.400 0.092 0.000 2.103 21 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 21 K C 2.862 179.521 176.600 0.098 0.000 1.048 21 K CA 1.824 58.175 56.287 0.107 0.000 0.930 21 K CB -0.198 32.366 32.500 0.106 0.000 0.716 21 K HN 0.618 nan 8.250 nan 0.000 0.444 22 S N 0.714 116.459 115.700 0.075 0.000 2.383 22 S HA -0.210 4.257 4.470 -0.005 0.000 0.229 22 S C 2.313 176.959 174.600 0.077 0.000 1.030 22 S CA 1.321 59.559 58.200 0.063 0.000 1.002 22 S CB -0.843 62.384 63.200 0.045 0.000 0.829 22 S HN 0.320 nan 8.310 nan 0.000 0.467 23 c N 1.492 120.139 118.600 0.079 0.000 2.432 23 c HA 0.107 4.674 4.570 -0.005 0.000 0.277 23 c C 2.734 176.902 174.090 0.130 0.000 1.249 23 c CA 0.763 57.142 56.329 0.083 0.000 1.725 23 c CB -1.575 40.974 42.510 0.064 0.000 2.028 23 c HN 0.619 nan 8.230 nan 0.000 0.477 24 L N 0.097 121.423 121.223 0.172 0.000 2.141 24 L HA -0.112 4.225 4.340 -0.005 0.000 0.209 24 L C 2.289 179.367 176.870 0.347 0.000 1.094 24 L CA 1.183 56.202 54.840 0.299 0.000 0.763 24 L CB -0.597 41.666 42.059 0.341 0.000 0.908 24 L HN 0.374 nan 8.230 nan 0.000 0.437 25 L N -0.344 121.017 121.223 0.230 0.000 2.456 25 L HA -0.144 4.193 4.340 -0.005 0.000 0.224 25 L C 2.273 179.276 176.870 0.221 0.000 1.148 25 L CA 0.476 55.443 54.840 0.213 0.000 0.825 25 L CB -0.288 41.817 42.059 0.078 0.000 0.937 25 L HN 0.297 nan 8.230 nan 0.000 0.450 26 L N -0.493 120.823 121.223 0.156 0.000 2.353 26 L HA -0.139 4.198 4.340 -0.005 0.000 0.220 26 L C 2.141 179.042 176.870 0.052 0.000 1.133 26 L CA 0.494 55.389 54.840 0.092 0.000 0.798 26 L CB -0.430 41.668 42.059 0.065 0.000 0.922 26 L HN 0.272 nan 8.230 nan 0.000 0.445 27 R N -0.381 120.148 120.500 0.049 0.000 2.323 27 R HA 0.132 4.469 4.340 -0.005 0.000 0.198 27 R C -0.310 175.648 176.300 -0.570 0.000 0.988 27 R CA 0.310 56.273 56.100 -0.228 0.000 1.041 27 R CB -0.634 29.492 30.300 -0.289 0.000 0.926 27 R HN 0.148 nan 8.270 nan 0.000 0.476 28 F N -0.880 118.999 119.950 -0.118 0.000 2.598 28 F HA 0.648 5.172 4.527 -0.006 0.000 0.327 28 F C 0.380 176.129 175.800 -0.084 0.000 1.057 28 F CA -1.550 56.373 58.000 -0.128 0.000 0.957 28 F CB 0.963 39.863 39.000 -0.166 0.000 1.278 28 F HN -0.203 nan 8.300 nan 0.000 0.484 29 A N 0.219 123.108 122.820 0.116 0.000 2.294 29 A HA 0.618 4.935 4.320 -0.005 0.000 0.330 29 A C -1.160 176.444 177.584 0.033 0.000 1.133 29 A CA -0.717 51.348 52.037 0.048 0.000 0.836 29 A CB 0.423 19.438 19.000 0.023 0.000 1.190 29 A HN 0.639 nan 8.150 nan 0.000 0.492 30 D N 1.236 121.635 120.400 -0.002 0.000 2.350 30 D HA 0.246 4.883 4.640 -0.005 0.000 0.249 30 D C -0.293 175.999 176.300 -0.013 0.000 1.119 30 D CA 0.278 54.255 54.000 -0.038 0.000 0.886 30 D CB 0.847 41.613 40.800 -0.057 0.000 1.195 30 D HN 0.472 nan 8.370 nan 0.000 0.437 31 D N 0.124 120.515 120.400 -0.015 0.000 2.455 31 D HA -0.033 4.604 4.640 -0.005 0.000 0.241 31 D C 1.073 177.395 176.300 0.036 0.000 1.138 31 D CA 0.137 54.169 54.000 0.052 0.000 0.877 31 D CB 0.826 41.698 40.800 0.120 0.000 1.187 31 D HN 0.353 nan 8.370 nan 0.000 0.451 32 T N 1.114 115.711 114.554 0.072 0.000 3.065 32 T HA -0.031 4.316 4.350 -0.005 0.000 0.252 32 T C 1.036 175.769 174.700 0.055 0.000 1.099 32 T CA -0.200 61.926 62.100 0.043 0.000 1.063 32 T CB -0.405 68.489 68.868 0.044 0.000 0.948 32 T HN 0.391 nan 8.240 nan 0.000 0.506 33 Y N 2.526 122.839 120.300 0.023 0.000 2.526 33 Y HA 0.443 4.990 4.550 -0.005 0.000 0.330 33 Y C 0.287 176.195 175.900 0.013 0.000 1.156 33 Y CA 0.259 58.376 58.100 0.030 0.000 1.419 33 Y CB 0.440 38.935 38.460 0.058 0.000 1.250 33 Y HN 0.128 nan 8.280 nan 0.000 0.540 34 T N 5.575 119.596 114.554 -0.889 0.000 2.843 34 T HA 0.554 4.901 4.350 -0.005 0.000 0.302 34 T C -1.466 172.697 174.700 -0.895 0.000 1.232 34 T CA -0.568 61.102 62.100 -0.717 0.000 1.009 34 T CB 1.232 69.916 68.868 -0.308 0.000 1.254 34 T HN 0.844 nan 8.240 nan 0.000 0.504 35 E N 0.118 120.066 120.200 -0.420 0.000 2.458 35 E HA 0.548 4.894 4.350 -0.005 0.000 0.278 35 E C 0.692 177.259 176.600 -0.055 0.000 1.004 35 E CA -0.738 55.554 56.400 -0.180 0.000 0.823 35 E CB 0.870 30.561 29.700 -0.015 0.000 1.396 35 E HN 0.348 nan 8.360 nan 0.000 0.463 36 S N -0.400 115.304 115.700 0.006 0.000 2.359 36 S HA -0.284 4.183 4.470 -0.005 0.000 0.223 36 S C 1.717 176.352 174.600 0.059 0.000 1.039 36 S CA 2.008 60.224 58.200 0.025 0.000 1.042 36 S CB -0.592 62.638 63.200 0.049 0.000 0.915 36 S HN 0.590 nan 8.310 nan 0.000 0.439 37 Y N 1.684 121.981 120.300 -0.005 0.000 2.181 37 Y HA -0.023 4.524 4.550 -0.006 0.000 0.288 37 Y C 1.971 177.870 175.900 -0.001 0.000 1.146 37 Y CA 1.686 59.789 58.100 0.005 0.000 1.164 37 Y CB -0.463 38.010 38.460 0.023 0.000 0.982 37 Y HN 0.328 nan 8.280 nan 0.000 0.515 38 I N -0.865 119.671 120.570 -0.057 0.000 2.226 38 I HA -0.336 3.831 4.170 -0.005 0.000 0.245 38 I C 2.386 178.392 176.117 -0.185 0.000 1.100 38 I CA 1.576 62.789 61.300 -0.144 0.000 1.374 38 I CB -0.583 37.407 38.000 -0.017 0.000 1.057 38 I HN 0.112 nan 8.210 nan 0.000 0.413 39 S N 0.263 115.879 115.700 -0.141 0.000 2.399 39 S HA -0.189 4.278 4.470 -0.005 0.000 0.231 39 S C 2.133 176.651 174.600 -0.136 0.000 1.022 39 S CA 1.978 60.101 58.200 -0.129 0.000 0.983 39 S CB -0.528 62.612 63.200 -0.100 0.000 0.803 39 S HN 0.674 nan 8.310 nan 0.000 0.480 40 T N 0.125 114.580 114.554 -0.164 0.000 2.857 40 T HA 0.095 4.442 4.350 -0.005 0.000 0.266 40 T C 1.539 176.125 174.700 -0.189 0.000 1.048 40 T CA 0.746 62.753 62.100 -0.155 0.000 1.139 40 T CB -0.178 68.614 68.868 -0.126 0.000 0.874 40 T HN 0.283 nan 8.240 nan 0.000 0.455 41 I N 0.778 121.176 120.570 -0.285 0.000 3.300 41 I HA 0.399 4.565 4.170 -0.005 0.000 0.279 41 I C 1.698 177.703 176.117 -0.186 0.000 1.172 41 I CA 0.953 62.101 61.300 -0.254 0.000 1.431 41 I CB -1.368 36.403 38.000 -0.382 0.000 1.240 41 I HN 0.627 nan 8.210 nan 0.000 0.453 42 G N 1.658 110.339 108.800 -0.199 0.000 2.757 42 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.638 42 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.638 42 G C -0.463 174.326 174.900 -0.185 0.000 1.344 42 G CA -0.267 44.727 45.100 -0.176 0.000 0.855 42 G HN 0.540 nan 8.290 nan 0.000 0.537 43 V N -3.539 116.228 119.914 -0.245 0.000 3.158 43 V HA 0.917 5.033 4.120 -0.005 0.000 0.315 43 V C 0.539 176.455 176.094 -0.296 0.000 1.148 43 V CA 0.476 62.585 62.300 -0.319 0.000 1.042 43 V CB 2.181 33.593 31.823 -0.685 0.000 1.101 43 V HN 1.407 nan 8.190 nan 0.000 0.448 44 D N -0.253 120.012 120.400 -0.225 0.000 2.462 44 D HA 0.221 4.858 4.640 -0.005 0.000 0.221 44 D C -0.038 176.210 176.300 -0.087 0.000 1.173 44 D CA -0.058 53.897 54.000 -0.076 0.000 0.831 44 D CB -0.106 40.752 40.800 0.097 0.000 1.001 44 D HN 0.620 nan 8.370 nan 0.000 0.499 45 F N -0.807 118.978 119.950 -0.275 0.000 2.593 45 F HA 0.779 5.303 4.527 -0.005 0.000 0.320 45 F C -0.334 175.232 175.800 -0.390 0.000 1.060 45 F CA -1.214 56.467 58.000 -0.531 0.000 0.940 45 F CB 1.681 39.961 39.000 -1.199 0.000 1.268 45 F HN -0.389 nan 8.300 nan 0.000 0.475 46 K N 1.801 122.091 120.400 -0.183 0.000 2.409 46 K HA 0.800 5.117 4.320 -0.005 0.000 0.252 46 K C -1.331 175.218 176.600 -0.086 0.000 1.036 46 K CA -1.067 55.145 56.287 -0.125 0.000 0.871 46 K CB 3.246 35.673 32.500 -0.122 0.000 1.374 46 K HN 0.866 nan 8.250 nan 0.000 0.459 47 I N -2.131 118.471 120.570 0.053 0.000 2.969 47 I HA 0.684 4.851 4.170 -0.005 0.000 0.307 47 I C -1.294 174.920 176.117 0.161 0.000 1.149 47 I CA -1.001 60.343 61.300 0.073 0.000 1.008 47 I CB 2.589 40.599 38.000 0.017 0.000 1.232 47 I HN 0.554 nan 8.210 nan 0.000 0.435 48 R N 2.127 122.685 120.500 0.095 0.000 2.561 48 R HA 0.515 4.852 4.340 -0.005 0.000 0.266 48 R C -1.587 174.667 176.300 -0.077 0.000 1.091 48 R CA -0.271 55.821 56.100 -0.012 0.000 0.927 48 R CB 2.155 32.375 30.300 -0.134 0.000 1.240 48 R HN 0.973 nan 8.270 nan 0.000 0.449 49 T N 2.778 117.287 114.554 -0.075 0.000 2.794 49 T HA 0.649 4.996 4.350 -0.005 0.000 0.280 49 T C 0.339 175.012 174.700 -0.046 0.000 0.987 49 T CA -0.762 61.291 62.100 -0.079 0.000 0.993 49 T CB 0.870 69.738 68.868 -0.001 0.000 0.939 49 T HN 0.540 nan 8.240 nan 0.000 0.449 50 I N -1.136 119.409 120.570 -0.042 0.000 2.828 50 I HA 0.812 4.979 4.170 -0.005 0.000 0.302 50 I C -1.017 175.106 176.117 0.010 0.000 1.101 50 I CA -1.443 59.846 61.300 -0.018 0.000 1.031 50 I CB 2.304 40.291 38.000 -0.023 0.000 1.231 50 I HN 0.405 nan 8.210 nan 0.000 0.427 51 E N 3.924 124.136 120.200 0.020 0.000 2.174 51 E HA 0.628 4.975 4.350 -0.005 0.000 0.282 51 E C -1.378 175.242 176.600 0.035 0.000 0.992 51 E CA -0.439 55.982 56.400 0.036 0.000 0.803 51 E CB 1.972 31.692 29.700 0.033 0.000 1.090 51 E HN 0.485 nan 8.360 nan 0.000 0.396 52 L N 3.677 124.929 121.223 0.049 0.000 2.439 52 L HA 0.350 4.687 4.340 -0.005 0.000 0.270 52 L C -1.196 175.710 176.870 0.061 0.000 0.972 52 L CA -0.320 54.548 54.840 0.046 0.000 0.836 52 L CB 1.418 43.502 42.059 0.041 0.000 1.255 52 L HN 0.502 nan 8.230 nan 0.000 0.404 53 D N 4.379 124.809 120.400 0.050 0.000 2.708 53 D HA -0.193 4.444 4.640 -0.005 0.000 0.236 53 D C 1.103 177.441 176.300 0.064 0.000 1.146 53 D CA 1.487 55.519 54.000 0.053 0.000 0.662 53 D CB -1.211 39.622 40.800 0.056 0.000 1.059 53 D HN 1.269 nan 8.370 nan 0.000 0.428 54 G N -0.877 107.956 108.800 0.056 0.000 2.184 54 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.264 54 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.264 54 G C 0.272 175.212 174.900 0.067 0.000 0.975 54 G CA 0.834 45.965 45.100 0.052 0.000 0.642 54 G HN 0.513 nan 8.290 nan 0.000 0.536 55 K N 0.401 120.861 120.400 0.100 0.000 2.203 55 K HA 0.566 4.882 4.320 -0.005 0.000 0.251 55 K C -0.482 176.193 176.600 0.125 0.000 0.944 55 K CA -0.535 55.832 56.287 0.133 0.000 0.829 55 K CB 1.602 34.263 32.500 0.269 0.000 1.125 55 K HN 0.069 nan 8.250 nan 0.000 0.430 56 T N 2.533 117.157 114.554 0.117 0.000 2.743 56 T HA 0.386 4.733 4.350 -0.005 0.000 0.293 56 T C -0.133 174.650 174.700 0.138 0.000 0.945 56 T CA -0.452 61.726 62.100 0.130 0.000 1.030 56 T CB 0.147 69.112 68.868 0.161 0.000 0.912 56 T HN 0.245 nan 8.240 nan 0.000 0.483 57 I N 3.249 123.833 120.570 0.024 0.000 2.389 57 I HA 0.352 4.518 4.170 -0.005 0.000 0.288 57 I C 0.166 176.111 176.117 -0.287 0.000 0.999 57 I CA -0.557 60.640 61.300 -0.172 0.000 1.129 57 I CB 1.651 39.498 38.000 -0.255 0.000 1.288 57 I HN 0.393 nan 8.210 nan 0.000 0.444 58 K N 7.060 127.157 120.400 -0.505 0.000 2.248 58 K HA 0.577 4.894 4.320 -0.005 0.000 0.281 58 K C -1.201 175.203 176.600 -0.328 0.000 1.054 58 K CA -0.447 55.487 56.287 -0.588 0.000 0.903 58 K CB 0.687 32.526 32.500 -1.101 0.000 1.077 58 K HN 0.582 nan 8.250 nan 0.000 0.474 59 L N 4.300 125.432 121.223 -0.152 0.000 2.275 59 L HA 0.340 4.677 4.340 -0.005 0.000 0.288 59 L C -0.209 176.656 176.870 -0.007 0.000 1.046 59 L CA -0.549 54.308 54.840 0.030 0.000 0.805 59 L CB 1.509 43.679 42.059 0.186 0.000 1.193 59 L HN 0.656 nan 8.230 nan 0.000 0.426 60 Q N 3.764 123.548 119.800 -0.026 0.000 2.309 60 Q HA 0.535 4.871 4.340 -0.005 0.000 0.270 60 Q C -1.417 174.435 176.000 -0.247 0.000 1.023 60 Q CA -0.439 55.211 55.803 -0.256 0.000 0.758 60 Q CB 2.562 31.059 28.738 -0.401 0.000 1.247 60 Q HN 0.645 nan 8.270 nan 0.000 0.455 61 I N 3.770 124.074 120.570 -0.443 0.000 2.389 61 I HA 0.422 4.589 4.170 -0.005 0.000 0.288 61 I C -1.192 174.782 176.117 -0.239 0.000 0.999 61 I CA -0.574 60.536 61.300 -0.316 0.000 1.129 61 I CB 0.723 38.255 38.000 -0.779 0.000 1.288 61 I HN 0.668 nan 8.210 nan 0.000 0.444 62 W N 6.758 128.036 121.300 -0.037 0.000 2.314 62 W HA 0.190 4.847 4.660 -0.004 0.000 0.310 62 W C -0.347 176.176 176.519 0.005 0.000 1.075 62 W CA -0.532 56.833 57.345 0.033 0.000 1.253 62 W CB 1.443 30.921 29.460 0.030 0.000 1.238 62 W HN 0.475 nan 8.180 nan 0.000 0.440 63 D N 3.260 123.758 120.400 0.164 0.000 2.524 63 D HA 0.080 4.717 4.640 -0.005 0.000 0.222 63 D C 0.078 176.459 176.300 0.136 0.000 1.142 63 D CA -0.007 54.065 54.000 0.121 0.000 0.973 63 D CB 0.468 41.303 40.800 0.057 0.000 1.025 63 D HN -0.023 nan 8.370 nan 0.000 0.519 64 T N 2.342 116.989 114.554 0.154 0.000 2.831 64 T HA 0.307 4.654 4.350 -0.005 0.000 0.291 64 T C 0.604 175.359 174.700 0.093 0.000 0.981 64 T CA -0.195 61.987 62.100 0.137 0.000 1.174 64 T CB 0.610 69.499 68.868 0.036 0.000 0.929 64 T HN 0.464 nan 8.240 nan 0.000 0.532 65 A N 3.047 125.928 122.820 0.101 0.000 2.531 65 A HA 0.494 4.811 4.320 -0.005 0.000 0.236 65 A C 1.697 179.333 177.584 0.087 0.000 1.062 65 A CA 0.142 52.225 52.037 0.077 0.000 0.760 65 A CB -0.696 18.349 19.000 0.074 0.000 0.995 65 A HN 1.682 nan 8.150 nan 0.000 0.501 66 G N 1.160 110.000 108.800 0.067 0.000 2.184 66 G HA2 -0.394 3.562 3.960 -0.005 0.000 0.264 66 G HA3 -0.394 3.562 3.960 -0.005 0.000 0.264 66 G C 0.950 175.888 174.900 0.064 0.000 0.975 66 G CA 1.162 46.303 45.100 0.068 0.000 0.642 66 G HN 1.405 nan 8.290 nan 0.000 0.536 67 Q N 0.523 120.365 119.800 0.070 0.000 2.181 67 Q HA -0.127 4.210 4.340 -0.005 0.000 0.205 67 Q C 2.124 178.128 176.000 0.005 0.000 0.980 67 Q CA 1.880 57.729 55.803 0.077 0.000 0.862 67 Q CB -0.606 28.157 28.738 0.041 0.000 0.905 67 Q HN 0.784 nan 8.270 nan 0.000 0.429 68 E N 0.447 120.617 120.200 -0.050 0.000 2.333 68 E HA -0.166 4.181 4.350 -0.005 0.000 0.198 68 E C 1.556 178.051 176.600 -0.175 0.000 1.007 68 E CA 0.396 56.746 56.400 -0.084 0.000 0.845 68 E CB 0.013 29.701 29.700 -0.020 0.000 0.766 68 E HN 0.278 nan 8.360 nan 0.000 0.507 69 R N 0.102 120.385 120.500 -0.362 0.000 2.200 69 R HA 0.097 4.434 4.340 -0.005 0.000 0.208 69 R C 0.015 175.911 176.300 -0.674 0.000 1.033 69 R CA 0.455 56.151 56.100 -0.673 0.000 1.000 69 R CB -0.075 29.492 30.300 -1.220 0.000 0.906 69 R HN 0.186 nan 8.270 nan 0.000 0.462 70 F N 0.693 120.642 119.950 -0.000 0.000 2.564 70 F HA 0.410 4.934 4.527 -0.006 0.000 0.361 70 F C 0.908 176.711 175.800 0.006 0.000 1.161 70 F CA -0.766 57.246 58.000 0.020 0.000 1.198 70 F CB 0.904 39.926 39.000 0.037 0.000 1.424 70 F HN -0.384 nan 8.300 nan 0.000 0.517 71 R N -0.165 120.350 120.500 0.024 0.000 2.427 71 R HA 0.174 4.510 4.340 -0.005 0.000 0.262 71 R C 0.088 176.317 176.300 -0.119 0.000 0.943 71 R CA -0.087 55.868 56.100 -0.242 0.000 1.081 71 R CB -0.264 29.855 30.300 -0.302 0.000 1.166 71 R HN 0.256 nan 8.270 nan 0.000 0.534 72 T N 2.789 117.369 114.554 0.044 0.000 2.817 72 T HA 0.135 4.482 4.350 -0.005 0.000 0.295 72 T C 0.766 175.499 174.700 0.055 0.000 0.958 72 T CA 0.047 62.191 62.100 0.072 0.000 1.157 72 T CB 0.858 69.790 68.868 0.107 0.000 0.898 72 T HN -0.072 nan 8.240 nan 0.000 0.536 73 I N 5.894 126.493 120.570 0.049 0.000 2.270 73 I HA 0.093 4.259 4.170 -0.005 0.000 0.300 73 I C 1.558 177.895 176.117 0.367 0.000 1.186 73 I CA -0.126 61.221 61.300 0.080 0.000 1.431 73 I CB -1.622 36.441 38.000 0.105 0.000 1.485 73 I HN 0.688 nan 8.210 nan 0.000 0.650 74 T N 0.854 115.604 114.554 0.327 0.000 2.824 74 T HA 0.202 4.549 4.350 -0.005 0.000 0.277 74 T C 1.467 176.083 174.700 -0.141 0.000 0.975 74 T CA -0.177 62.014 62.100 0.153 0.000 0.966 74 T CB 1.114 70.006 68.868 0.040 0.000 1.054 74 T HN 0.519 nan 8.240 nan 0.000 0.533 75 S N 0.074 115.477 115.700 -0.494 0.000 2.440 75 S HA -0.132 4.335 4.470 -0.005 0.000 0.238 75 S C 2.012 176.184 174.600 -0.713 0.000 1.010 75 S CA 1.083 58.615 58.200 -1.113 0.000 0.972 75 S CB -1.146 61.720 63.200 -0.556 0.000 0.774 75 S HN 0.639 nan 8.310 nan 0.000 0.501 76 S N 0.654 116.107 115.700 -0.411 0.000 2.442 76 S HA 0.006 4.472 4.470 -0.005 0.000 0.236 76 S C 1.121 175.495 174.600 -0.377 0.000 1.007 76 S CA 0.995 58.971 58.200 -0.373 0.000 0.965 76 S CB -0.465 62.512 63.200 -0.372 0.000 0.773 76 S HN 0.727 nan 8.310 nan 0.000 0.504 77 Y N -0.140 120.027 120.300 -0.220 0.000 2.490 77 Y HA 0.043 4.590 4.550 -0.005 0.000 0.285 77 Y C 1.511 177.446 175.900 0.058 0.000 1.117 77 Y CA 0.330 58.407 58.100 -0.039 0.000 1.262 77 Y CB 0.010 38.526 38.460 0.092 0.000 1.043 77 Y HN 0.551 nan 8.280 nan 0.000 0.553 78 Y N -2.818 117.579 120.300 0.163 0.000 2.672 78 Y HA 0.554 5.106 4.550 0.003 0.000 0.252 78 Y C -0.185 175.744 175.900 0.050 0.000 1.132 78 Y CA -1.289 56.886 58.100 0.125 0.000 1.228 78 Y CB -0.112 38.463 38.460 0.192 0.000 1.310 78 Y HN -0.343 nan 8.280 nan 0.000 0.549 79 R N 0.119 120.578 120.500 -0.068 0.000 2.795 79 R HA 0.570 4.907 4.340 -0.005 0.000 0.275 79 R C 0.339 176.556 176.300 -0.139 0.000 0.981 79 R CA -0.826 55.230 56.100 -0.073 0.000 0.917 79 R CB 1.776 31.998 30.300 -0.129 0.000 1.202 79 R HN 0.418 nan 8.270 nan 0.000 0.469 80 G N 0.169 108.884 108.800 -0.143 0.000 2.160 80 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.244 80 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.244 80 G C -0.411 174.351 174.900 -0.229 0.000 1.022 80 G CA 0.287 45.267 45.100 -0.200 0.000 0.741 80 G HN 0.808 nan 8.290 nan 0.000 0.508 81 A N -1.040 121.669 122.820 -0.186 0.000 2.486 81 A HA 0.787 5.104 4.320 -0.005 0.000 0.300 81 A C 0.570 178.066 177.584 -0.146 0.000 1.048 81 A CA -0.088 51.872 52.037 -0.128 0.000 0.696 81 A CB 0.729 19.712 19.000 -0.028 0.000 1.278 81 A HN 0.290 nan 8.150 nan 0.000 0.405 82 H N 1.265 120.366 119.070 0.053 0.000 2.482 82 H HA 0.170 4.723 4.556 -0.005 0.000 0.286 82 H C 1.056 176.394 175.328 0.017 0.000 1.017 82 H CA 1.410 57.465 56.048 0.010 0.000 1.322 82 H CB 0.720 30.460 29.762 -0.038 0.000 1.426 82 H HN 0.761 nan 8.280 nan 0.000 0.546 83 G N 0.303 109.214 108.800 0.184 0.000 2.706 83 G HA2 0.550 4.507 3.960 -0.005 0.000 0.297 83 G HA3 0.550 4.507 3.960 -0.005 0.000 0.297 83 G C -1.228 173.775 174.900 0.172 0.000 1.403 83 G CA -0.550 44.646 45.100 0.161 0.000 0.954 83 G HN 0.056 nan 8.290 nan 0.000 0.500 84 I N 1.284 121.950 120.570 0.160 0.000 2.478 84 I HA 0.369 4.535 4.170 -0.005 0.000 0.287 84 I C -1.086 175.140 176.117 0.182 0.000 1.042 84 I CA -0.661 60.744 61.300 0.175 0.000 1.067 84 I CB 2.201 40.303 38.000 0.168 0.000 1.233 84 I HN 0.183 nan 8.210 nan 0.000 0.431 85 I N 7.137 127.831 120.570 0.207 0.000 2.362 85 I HA 0.367 4.534 4.170 -0.005 0.000 0.289 85 I C -0.321 175.927 176.117 0.219 0.000 0.994 85 I CA -0.548 60.871 61.300 0.198 0.000 1.158 85 I CB 1.747 39.881 38.000 0.223 0.000 1.315 85 I HN 0.141 nan 8.210 nan 0.000 0.451 86 V N 6.940 126.991 119.914 0.229 0.000 2.417 86 V HA 0.559 4.676 4.120 -0.005 0.000 0.291 86 V C -0.347 175.920 176.094 0.288 0.000 1.024 86 V CA -0.813 61.654 62.300 0.279 0.000 0.861 86 V CB 1.951 33.955 31.823 0.302 0.000 0.985 86 V HN 0.476 nan 8.190 nan 0.000 0.436 87 V N 6.976 127.062 119.914 0.287 0.000 2.604 87 V HA 0.762 4.879 4.120 -0.005 0.000 0.305 87 V C -1.104 175.167 176.094 0.295 0.000 1.043 87 V CA -0.436 62.003 62.300 0.232 0.000 0.888 87 V CB 1.824 33.738 31.823 0.151 0.000 0.995 87 V HN 0.869 nan 8.190 nan 0.000 0.429 88 Y N 2.823 123.244 120.300 0.201 0.000 2.630 88 Y HA 0.799 5.346 4.550 -0.005 0.000 0.337 88 Y C -0.696 175.297 175.900 0.155 0.000 1.051 88 Y CA -1.422 56.784 58.100 0.177 0.000 1.121 88 Y CB 1.385 39.969 38.460 0.206 0.000 1.299 88 Y HN 0.558 nan 8.280 nan 0.000 0.498 89 D N 1.323 121.852 120.400 0.215 0.000 2.317 89 D HA 0.157 4.794 4.640 -0.005 0.000 0.234 89 D C 0.978 177.407 176.300 0.215 0.000 1.112 89 D CA -0.471 53.595 54.000 0.110 0.000 0.840 89 D CB 1.944 42.820 40.800 0.126 0.000 1.078 89 D HN 0.701 nan 8.370 nan 0.000 0.486 90 V N 2.113 122.076 119.914 0.081 0.000 2.867 90 V HA -0.110 4.007 4.120 -0.005 0.000 0.260 90 V C 1.498 177.670 176.094 0.130 0.000 1.099 90 V CA 2.016 64.422 62.300 0.177 0.000 1.122 90 V CB -1.371 30.510 31.823 0.097 0.000 0.708 90 V HN 0.690 nan 8.190 nan 0.000 0.490 91 T N -3.289 111.324 114.554 0.098 0.000 3.122 91 T HA 0.185 4.532 4.350 -0.005 0.000 0.250 91 T C 0.327 175.071 174.700 0.073 0.000 1.067 91 T CA 0.385 62.526 62.100 0.069 0.000 0.966 91 T CB -0.222 68.676 68.868 0.049 0.000 1.002 91 T HN 0.556 nan 8.240 nan 0.000 0.542 92 D N 0.608 121.072 120.400 0.106 0.000 2.479 92 D HA 0.237 4.874 4.640 -0.005 0.000 0.246 92 D C 0.756 177.117 176.300 0.102 0.000 1.336 92 D CA -0.383 53.673 54.000 0.093 0.000 0.967 92 D CB 2.122 42.983 40.800 0.101 0.000 1.275 92 D HN 0.016 nan 8.370 nan 0.000 0.577 93 Q N 2.753 122.589 119.800 0.058 0.000 2.084 93 Q HA -0.148 4.188 4.340 -0.005 0.000 0.202 93 Q C 1.491 177.510 176.000 0.032 0.000 0.978 93 Q CA 1.878 57.709 55.803 0.048 0.000 0.844 93 Q CB 0.068 28.816 28.738 0.016 0.000 0.898 93 Q HN 0.674 nan 8.270 nan 0.000 0.426 94 E N -0.754 119.448 120.200 0.003 0.000 2.153 94 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 94 E C 1.778 178.331 176.600 -0.079 0.000 0.988 94 E CA 1.238 57.610 56.400 -0.047 0.000 0.811 94 E CB -0.122 29.561 29.700 -0.029 0.000 0.746 94 E HN 0.533 nan 8.360 nan 0.000 0.466 95 S N -0.110 115.594 115.700 0.006 0.000 2.382 95 S HA -0.186 4.281 4.470 -0.005 0.000 0.228 95 S C 1.883 176.456 174.600 -0.044 0.000 1.027 95 S CA 0.886 59.101 58.200 0.024 0.000 0.991 95 S CB -0.568 62.726 63.200 0.157 0.000 0.823 95 S HN 0.423 nan 8.310 nan 0.000 0.469 96 F N 3.620 123.451 119.950 -0.197 0.000 2.128 96 F HA 0.060 4.585 4.527 -0.004 0.000 0.295 96 F C 1.957 177.443 175.800 -0.524 0.000 1.100 96 F CA 1.504 59.211 58.000 -0.489 0.000 1.260 96 F CB -0.714 37.912 39.000 -0.623 0.000 1.009 96 F HN 0.131 nan 8.300 nan 0.000 0.476 97 N N 1.048 119.449 118.700 -0.498 0.000 2.104 97 N HA -0.207 4.530 4.740 -0.005 0.000 0.190 97 N C 1.473 176.559 175.510 -0.707 0.000 1.024 97 N CA 1.504 54.198 53.050 -0.593 0.000 0.853 97 N CB -0.822 37.475 38.487 -0.316 0.000 1.008 97 N HN 0.331 nan 8.380 nan 0.000 0.424 98 N N 0.481 118.759 118.700 -0.703 0.000 2.084 98 N HA -0.072 4.665 4.740 -0.005 0.000 0.190 98 N C 1.824 176.398 175.510 -1.559 0.000 1.030 98 N CA 0.545 52.923 53.050 -1.120 0.000 0.849 98 N CB -0.603 37.205 38.487 -1.131 0.000 1.012 98 N HN 0.036 nan 8.380 nan 0.000 0.423 99 V N 1.766 121.040 119.914 -1.067 0.000 2.490 99 V HA -0.176 3.941 4.120 -0.005 0.000 0.250 99 V C 2.186 177.922 176.094 -0.596 0.000 1.061 99 V CA 1.340 63.263 62.300 -0.629 0.000 1.064 99 V CB -0.308 31.392 31.823 -0.205 0.000 0.670 99 V HN 0.316 nan 8.190 nan 0.000 0.461 100 K N -0.390 119.409 120.400 -1.002 0.000 2.032 100 K HA -0.281 4.035 4.320 -0.005 0.000 0.209 100 K C 2.257 178.543 176.600 -0.523 0.000 1.048 100 K CA 1.900 57.484 56.287 -1.172 0.000 0.927 100 K CB -0.182 31.393 32.500 -1.542 0.000 0.712 100 K HN 0.360 nan 8.250 nan 0.000 0.441 101 Q N 0.322 119.807 119.800 -0.525 0.000 2.020 101 Q HA -0.163 4.174 4.340 -0.005 0.000 0.202 101 Q C 1.773 177.730 176.000 -0.072 0.000 0.982 101 Q CA 1.756 57.388 55.803 -0.285 0.000 0.838 101 Q CB -0.222 28.330 28.738 -0.310 0.000 0.899 101 Q HN 0.316 nan 8.270 nan 0.000 0.423 102 W N 0.025 121.246 121.300 -0.132 0.000 2.358 102 W HA -0.109 4.546 4.660 -0.008 0.000 0.303 102 W C 2.011 178.485 176.519 -0.075 0.000 1.208 102 W CA 0.560 57.833 57.345 -0.120 0.000 1.274 102 W CB -1.396 27.991 29.460 -0.120 0.000 1.138 102 W HN 0.298 nan 8.180 nan 0.000 0.515 103 L N 0.882 122.220 121.223 0.192 0.000 2.093 103 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 103 L C 2.410 179.332 176.870 0.087 0.000 1.085 103 L CA 1.901 56.848 54.840 0.177 0.000 0.755 103 L CB -1.085 41.135 42.059 0.268 0.000 0.904 103 L HN -0.001 nan 8.230 nan 0.000 0.435 104 Q N -0.526 119.331 119.800 0.094 0.000 2.077 104 Q HA -0.259 4.078 4.340 -0.005 0.000 0.206 104 Q C 2.115 178.015 176.000 -0.166 0.000 0.989 104 Q CA 2.339 58.135 55.803 -0.011 0.000 0.853 104 Q CB -0.159 28.583 28.738 0.005 0.000 0.907 104 Q HN 0.630 nan 8.270 nan 0.000 0.418 105 E N 0.154 120.235 120.200 -0.198 0.000 2.072 105 E HA -0.133 4.214 4.350 -0.005 0.000 0.190 105 E C 2.024 178.260 176.600 -0.607 0.000 0.982 105 E CA 0.740 56.832 56.400 -0.513 0.000 0.803 105 E CB -0.031 29.512 29.700 -0.262 0.000 0.755 105 E HN 0.346 nan 8.360 nan 0.000 0.453 106 I N 1.470 121.933 120.570 -0.179 0.000 2.208 106 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 106 I C 2.312 178.381 176.117 -0.081 0.000 1.097 106 I CA 1.391 62.683 61.300 -0.014 0.000 1.363 106 I CB -0.212 37.870 38.000 0.136 0.000 1.051 106 I HN 0.082 nan 8.210 nan 0.000 0.413 107 D N 0.768 121.107 120.400 -0.102 0.000 2.144 107 D HA -0.248 4.388 4.640 -0.005 0.000 0.199 107 D C 2.303 178.510 176.300 -0.155 0.000 0.984 107 D CA 1.323 55.265 54.000 -0.096 0.000 0.834 107 D CB -0.038 40.705 40.800 -0.095 0.000 0.955 107 D HN 0.099 nan 8.370 nan 0.000 0.465 108 R N -1.302 119.022 120.500 -0.293 0.000 2.081 108 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 108 R C 1.838 178.022 176.300 -0.193 0.000 1.131 108 R CA 1.433 57.353 56.100 -0.300 0.000 0.960 108 R CB -0.266 29.742 30.300 -0.487 0.000 0.856 108 R HN 0.403 nan 8.270 nan 0.000 0.436 109 Y N -0.538 119.588 120.300 -0.289 0.000 2.509 109 Y HA 0.349 4.892 4.550 -0.012 0.000 0.270 109 Y C 1.005 176.675 175.900 -0.383 0.000 1.103 109 Y CA -0.627 57.139 58.100 -0.558 0.000 1.278 109 Y CB 0.307 37.943 38.460 -1.372 0.000 1.087 109 Y HN 0.095 nan 8.280 nan 0.000 0.542 110 A N 0.779 123.588 122.820 -0.018 0.000 2.371 110 A HA 0.296 4.613 4.320 -0.005 0.000 0.257 110 A C 0.462 178.085 177.584 0.064 0.000 1.089 110 A CA -0.422 51.686 52.037 0.119 0.000 0.794 110 A CB 0.142 19.225 19.000 0.139 0.000 1.029 110 A HN 0.188 nan 8.150 nan 0.000 0.488 111 S N 0.559 116.306 115.700 0.077 0.000 2.558 111 S HA -0.007 4.459 4.470 -0.005 0.000 0.291 111 S C 1.225 175.842 174.600 0.028 0.000 1.306 111 S CA 0.054 58.280 58.200 0.043 0.000 1.056 111 S CB 0.443 63.666 63.200 0.038 0.000 0.836 111 S HN 0.791 nan 8.310 nan 0.000 0.504 112 E N 2.217 122.427 120.200 0.015 0.000 2.160 112 E HA -0.227 4.120 4.350 -0.005 0.000 0.195 112 E C 1.736 178.341 176.600 0.008 0.000 0.991 112 E CA 1.366 57.769 56.400 0.006 0.000 0.810 112 E CB -0.207 29.493 29.700 0.000 0.000 0.742 112 E HN 0.843 nan 8.360 nan 0.000 0.466 113 N N 0.072 118.779 118.700 0.012 0.000 2.515 113 N HA -0.032 4.705 4.740 -0.005 0.000 0.185 113 N C 0.198 175.716 175.510 0.013 0.000 1.109 113 N CA -0.186 52.870 53.050 0.009 0.000 0.903 113 N CB 0.244 38.737 38.487 0.009 0.000 0.969 113 N HN -0.161 nan 8.380 nan 0.000 0.450 114 V N 2.229 122.156 119.914 0.022 0.000 2.529 114 V HA -0.043 4.074 4.120 -0.005 0.000 0.292 114 V C -0.053 176.063 176.094 0.037 0.000 1.028 114 V CA -0.206 62.114 62.300 0.033 0.000 1.074 114 V CB 0.039 31.892 31.823 0.049 0.000 0.958 114 V HN 0.325 nan 8.190 nan 0.000 0.481 115 N N 4.678 123.403 118.700 0.040 0.000 2.475 115 N HA 0.334 5.071 4.740 -0.005 0.000 0.267 115 N C -0.520 175.030 175.510 0.066 0.000 1.169 115 N CA -0.017 53.057 53.050 0.041 0.000 0.947 115 N CB 0.598 39.104 38.487 0.033 0.000 1.061 115 N HN 0.630 nan 8.380 nan 0.000 0.466 116 K N 1.389 121.823 120.400 0.057 0.000 2.318 116 K HA 0.687 5.004 4.320 -0.005 0.000 0.249 116 K C -1.368 175.274 176.600 0.070 0.000 0.942 116 K CA -0.909 55.423 56.287 0.075 0.000 0.808 116 K CB 2.053 34.591 32.500 0.063 0.000 1.189 116 K HN 0.234 nan 8.250 nan 0.000 0.428 117 L N 2.461 123.740 121.223 0.093 0.000 2.493 117 L HA 0.450 4.787 4.340 -0.005 0.000 0.265 117 L C -2.077 174.881 176.870 0.146 0.000 0.954 117 L CA -0.809 54.084 54.840 0.088 0.000 0.844 117 L CB 1.831 43.907 42.059 0.028 0.000 1.302 117 L HN 0.603 nan 8.230 nan 0.000 0.405 118 L N 5.853 127.202 121.223 0.211 0.000 2.275 118 L HA 0.779 5.116 4.340 -0.005 0.000 0.288 118 L C -1.191 175.885 176.870 0.342 0.000 1.046 118 L CA -0.119 54.929 54.840 0.347 0.000 0.805 118 L CB 1.586 43.925 42.059 0.467 0.000 1.193 118 L HN 0.438 nan 8.230 nan 0.000 0.426 119 V N 4.639 124.710 119.914 0.260 0.000 2.444 119 V HA 0.690 4.807 4.120 -0.005 0.000 0.294 119 V C 0.470 176.515 176.094 -0.083 0.000 1.022 119 V CA -0.460 61.872 62.300 0.054 0.000 0.850 119 V CB 1.397 33.206 31.823 -0.023 0.000 0.992 119 V HN 0.904 nan 8.190 nan 0.000 0.426 120 G N 4.318 112.974 108.800 -0.239 0.000 2.335 120 G HA2 0.709 4.666 3.960 -0.005 0.000 0.314 120 G HA3 0.709 4.666 3.960 -0.005 0.000 0.314 120 G C -1.037 173.625 174.900 -0.397 0.000 1.129 120 G CA -0.351 44.234 45.100 -0.859 0.000 0.912 120 G HN 0.679 nan 8.290 nan 0.000 0.443 121 I N 1.177 121.538 120.570 -0.348 0.000 2.689 121 I HA 0.558 4.725 4.170 -0.005 0.000 0.299 121 I C -0.529 175.539 176.117 -0.082 0.000 1.059 121 I CA -1.255 59.957 61.300 -0.147 0.000 1.055 121 I CB 2.270 40.221 38.000 -0.081 0.000 1.243 121 I HN 0.321 nan 8.210 nan 0.000 0.425 122 K N 6.655 127.033 120.400 -0.037 0.000 2.354 122 K HA 0.257 4.574 4.320 -0.005 0.000 0.257 122 K C 0.073 176.674 176.600 0.001 0.000 1.062 122 K CA -0.418 55.865 56.287 -0.007 0.000 0.971 122 K CB 1.020 33.522 32.500 0.003 0.000 1.305 122 K HN 0.838 nan 8.250 nan 0.000 0.449 123 c N 2.979 121.585 118.600 0.010 0.000 2.590 123 c HA 0.186 4.753 4.570 -0.005 0.000 0.272 123 c C 0.348 174.450 174.090 0.020 0.000 1.338 123 c CA 0.130 56.470 56.329 0.018 0.000 1.746 123 c CB -0.289 42.238 42.510 0.027 0.000 2.020 123 c HN 0.782 nan 8.230 nan 0.000 0.531 124 D N 0.777 121.189 120.400 0.020 0.000 2.392 124 D HA 0.242 4.878 4.640 -0.005 0.000 0.228 124 D C 0.780 177.090 176.300 0.016 0.000 1.074 124 D CA -0.183 53.829 54.000 0.019 0.000 0.838 124 D CB 0.755 41.569 40.800 0.022 0.000 1.067 124 D HN 0.389 nan 8.370 nan 0.000 0.511 125 L N 2.676 123.907 121.223 0.013 0.000 2.551 125 L HA -0.032 4.304 4.340 -0.005 0.000 0.228 125 L C 2.037 178.913 176.870 0.011 0.000 1.153 125 L CA 0.858 55.704 54.840 0.011 0.000 0.851 125 L CB -0.287 41.777 42.059 0.008 0.000 0.959 125 L HN 0.460 nan 8.230 nan 0.000 0.451 126 T N -4.336 110.225 114.554 0.012 0.000 3.144 126 T HA 0.044 4.391 4.350 -0.005 0.000 0.249 126 T C 0.834 175.542 174.700 0.013 0.000 1.089 126 T CA 0.064 62.171 62.100 0.011 0.000 0.989 126 T CB -0.520 68.355 68.868 0.011 0.000 0.992 126 T HN 0.287 nan 8.240 nan 0.000 0.540 127 T N -0.522 114.041 114.554 0.016 0.000 2.936 127 T HA 0.587 4.933 4.350 -0.005 0.000 0.282 127 T C -0.682 174.029 174.700 0.019 0.000 1.003 127 T CA -1.071 61.041 62.100 0.019 0.000 1.005 127 T CB 1.721 70.603 68.868 0.024 0.000 1.097 127 T HN 0.155 nan 8.240 nan 0.000 0.532 128 K N 1.116 121.528 120.400 0.020 0.000 2.274 128 K HA 0.360 4.677 4.320 -0.005 0.000 0.262 128 K C -0.197 176.418 176.600 0.024 0.000 0.961 128 K CA -0.812 55.487 56.287 0.019 0.000 0.833 128 K CB 2.034 34.544 32.500 0.016 0.000 1.102 128 K HN 0.553 nan 8.250 nan 0.000 0.436 129 K N 1.689 122.104 120.400 0.025 0.000 2.414 129 K HA 0.040 4.357 4.320 -0.005 0.000 0.272 129 K C 0.196 176.811 176.600 0.026 0.000 0.993 129 K CA 0.031 56.337 56.287 0.032 0.000 0.964 129 K CB 0.670 33.190 32.500 0.034 0.000 0.925 129 K HN 0.376 nan 8.250 nan 0.000 0.487 130 V N 2.658 122.588 119.914 0.028 0.000 3.165 130 V HA 0.028 4.145 4.120 -0.005 0.000 0.231 130 V C -0.486 175.596 176.094 -0.020 0.000 1.365 130 V CA -0.240 62.065 62.300 0.009 0.000 1.286 130 V CB 1.267 33.100 31.823 0.017 0.000 1.081 130 V HN 0.493 nan 8.190 nan 0.000 0.477 131 V N 2.631 122.529 119.914 -0.025 0.000 2.385 131 V HA 0.341 4.458 4.120 -0.005 0.000 0.269 131 V C -0.447 175.594 176.094 -0.089 0.000 1.043 131 V CA -0.580 61.636 62.300 -0.142 0.000 0.906 131 V CB 0.919 32.587 31.823 -0.258 0.000 0.995 131 V HN 0.351 nan 8.190 nan 0.000 0.467 132 D N 2.435 122.768 120.400 -0.112 0.000 2.414 132 D HA 0.023 4.659 4.640 -0.005 0.000 0.242 132 D C 0.685 176.986 176.300 0.002 0.000 1.129 132 D CA 0.085 54.072 54.000 -0.022 0.000 0.885 132 D CB 0.625 41.409 40.800 -0.027 0.000 1.198 132 D HN 0.615 nan 8.370 nan 0.000 0.437 133 Y N 2.116 122.432 120.300 0.026 0.000 2.081 133 Y HA -0.335 4.212 4.550 -0.004 0.000 0.280 133 Y C 2.102 178.025 175.900 0.038 0.000 1.163 133 Y CA 2.277 60.450 58.100 0.122 0.000 1.135 133 Y CB -0.343 38.207 38.460 0.150 0.000 0.970 133 Y HN 0.365 nan 8.280 nan 0.000 0.498 134 T N -0.502 114.144 114.554 0.154 0.000 2.759 134 T HA -0.199 4.148 4.350 -0.005 0.000 0.269 134 T C 1.694 176.321 174.700 -0.121 0.000 1.042 134 T CA 1.999 64.125 62.100 0.043 0.000 1.140 134 T CB -0.639 68.289 68.868 0.099 0.000 0.864 134 T HN 0.465 nan 8.240 nan 0.000 0.455 135 T N 1.952 116.414 114.554 -0.154 0.000 2.708 135 T HA -0.005 4.342 4.350 -0.005 0.000 0.266 135 T C 2.437 176.986 174.700 -0.252 0.000 1.037 135 T CA 1.181 63.169 62.100 -0.186 0.000 1.146 135 T CB -0.535 68.187 68.868 -0.242 0.000 0.865 135 T HN 0.447 nan 8.240 nan 0.000 0.435 136 A N 1.539 124.062 122.820 -0.495 0.000 1.898 136 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 136 A C 2.192 179.308 177.584 -0.779 0.000 1.181 136 A CA 1.875 53.553 52.037 -0.599 0.000 0.620 136 A CB -0.483 18.061 19.000 -0.759 0.000 0.819 136 A HN 0.365 nan 8.150 nan 0.000 0.442 137 K N 0.599 120.448 120.400 -0.918 0.000 2.057 137 K HA -0.183 4.134 4.320 -0.005 0.000 0.207 137 K C 1.939 178.366 176.600 -0.288 0.000 1.049 137 K CA 2.066 57.961 56.287 -0.654 0.000 0.931 137 K CB -0.380 31.816 32.500 -0.508 0.000 0.714 137 K HN 0.599 nan 8.250 nan 0.000 0.440 138 E N -0.949 119.142 120.200 -0.182 0.000 2.085 138 E HA -0.226 4.120 4.350 -0.005 0.000 0.194 138 E C 1.878 178.451 176.600 -0.046 0.000 0.994 138 E CA 1.335 57.688 56.400 -0.077 0.000 0.801 138 E CB -0.307 29.372 29.700 -0.035 0.000 0.743 138 E HN 0.396 nan 8.360 nan 0.000 0.453 139 F N 1.206 121.067 119.950 -0.150 0.000 2.113 139 F HA -0.047 4.477 4.527 -0.005 0.000 0.297 139 F C 2.100 177.825 175.800 -0.125 0.000 1.103 139 F CA 1.625 59.555 58.000 -0.118 0.000 1.248 139 F CB -0.750 38.204 39.000 -0.077 0.000 0.999 139 F HN 0.075 nan 8.300 nan 0.000 0.475 140 A N 0.253 122.818 122.820 -0.424 0.000 1.908 140 A HA -0.215 4.101 4.320 -0.005 0.000 0.218 140 A C 1.956 179.353 177.584 -0.311 0.000 1.181 140 A CA 2.088 53.870 52.037 -0.425 0.000 0.627 140 A CB -1.142 17.760 19.000 -0.164 0.000 0.818 140 A HN 0.473 nan 8.150 nan 0.000 0.445 141 D N -0.015 120.261 120.400 -0.207 0.000 2.144 141 D HA -0.126 4.510 4.640 -0.005 0.000 0.199 141 D C 2.408 178.615 176.300 -0.154 0.000 0.984 141 D CA 1.683 55.604 54.000 -0.133 0.000 0.834 141 D CB -0.377 40.376 40.800 -0.079 0.000 0.955 141 D HN 0.597 nan 8.370 nan 0.000 0.465 142 S N -0.267 115.314 115.700 -0.200 0.000 2.442 142 S HA -0.081 4.386 4.470 -0.005 0.000 0.236 142 S C 1.831 176.309 174.600 -0.203 0.000 1.007 142 S CA 0.620 58.717 58.200 -0.171 0.000 0.965 142 S CB -0.301 62.817 63.200 -0.136 0.000 0.773 142 S HN 0.279 nan 8.310 nan 0.000 0.504 143 L N 0.348 121.394 121.223 -0.295 0.000 2.664 143 L HA 0.383 4.720 4.340 -0.005 0.000 0.233 143 L C 1.556 178.327 176.870 -0.164 0.000 1.113 143 L CA 0.214 54.904 54.840 -0.250 0.000 0.896 143 L CB -0.330 41.512 42.059 -0.361 0.000 1.163 143 L HN 0.529 nan 8.230 nan 0.000 0.497 144 G N 1.842 110.556 108.800 -0.142 0.000 2.246 144 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.273 144 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.273 144 G C -0.054 174.804 174.900 -0.070 0.000 1.055 144 G CA 0.045 45.093 45.100 -0.086 0.000 0.851 144 G HN 0.306 nan 8.290 nan 0.000 0.500 145 I N 1.266 121.783 120.570 -0.089 0.000 2.404 145 I HA 0.342 4.509 4.170 -0.005 0.000 0.293 145 I C -1.732 174.392 176.117 0.012 0.000 0.992 145 I CA -2.672 58.602 61.300 -0.043 0.000 1.149 145 I CB 2.045 40.006 38.000 -0.065 0.000 1.315 145 I HN -0.100 nan 8.210 nan 0.000 0.446 146 P HA 0.051 nan 4.420 nan 0.000 0.267 146 P C -1.131 176.271 177.300 0.171 0.000 1.200 146 P CA 0.238 63.388 63.100 0.082 0.000 0.772 146 P CB 0.544 32.271 31.700 0.045 0.000 0.855 147 F N 3.095 123.052 119.950 0.010 0.000 2.547 147 F HA 0.540 5.064 4.527 -0.005 0.000 0.316 147 F C -1.583 174.244 175.800 0.044 0.000 1.121 147 F CA -1.319 56.698 58.000 0.029 0.000 0.911 147 F CB 1.584 40.582 39.000 -0.004 0.000 1.179 147 F HN 0.119 nan 8.300 nan 0.000 0.443 148 L N 6.062 126.887 121.223 -0.663 0.000 2.376 148 L HA 0.484 4.821 4.340 -0.005 0.000 0.275 148 L C -1.216 175.104 176.870 -0.916 0.000 0.987 148 L CA -0.166 54.295 54.840 -0.632 0.000 0.828 148 L CB 1.685 43.565 42.059 -0.298 0.000 1.249 148 L HN 0.727 nan 8.230 nan 0.000 0.409 149 E N 2.923 122.677 120.200 -0.744 0.000 2.166 149 E HA 0.556 4.903 4.350 -0.005 0.000 0.275 149 E C -1.332 175.171 176.600 -0.161 0.000 0.941 149 E CA -0.312 55.871 56.400 -0.361 0.000 0.784 149 E CB 1.504 31.212 29.700 0.013 0.000 1.115 149 E HN 0.699 nan 8.360 nan 0.000 0.399 150 T N 1.671 116.153 114.554 -0.120 0.000 2.883 150 T HA 0.395 4.742 4.350 -0.005 0.000 0.301 150 T C -1.487 173.185 174.700 -0.048 0.000 1.158 150 T CA -0.490 61.562 62.100 -0.079 0.000 1.007 150 T CB 1.778 70.594 68.868 -0.086 0.000 1.186 150 T HN 0.306 nan 8.240 nan 0.000 0.499 151 S N 1.043 116.725 115.700 -0.030 0.000 2.536 151 S HA 0.669 5.135 4.470 -0.005 0.000 0.298 151 S C 1.330 175.926 174.600 -0.007 0.000 1.083 151 S CA -0.006 58.185 58.200 -0.015 0.000 0.995 151 S CB 1.165 64.360 63.200 -0.009 0.000 1.058 151 S HN 0.997 nan 8.310 nan 0.000 0.488 152 A N 3.972 126.792 122.820 0.000 0.000 2.131 152 A HA -0.066 4.250 4.320 -0.005 0.000 0.220 152 A C 1.909 179.496 177.584 0.006 0.000 1.158 152 A CA 1.416 53.458 52.037 0.008 0.000 0.665 152 A CB -0.497 18.511 19.000 0.013 0.000 0.795 152 A HN 0.892 nan 8.150 nan 0.000 0.460 153 K N -1.142 119.259 120.400 0.001 0.000 2.152 153 K HA -0.135 4.181 4.320 -0.005 0.000 0.206 153 K C 0.187 176.785 176.600 -0.002 0.000 1.048 153 K CA 1.260 57.546 56.287 -0.001 0.000 0.933 153 K CB -0.116 32.382 32.500 -0.003 0.000 0.721 153 K HN 0.539 nan 8.250 nan 0.000 0.447 154 N N -1.578 117.119 118.700 -0.004 0.000 2.572 154 N HA 0.195 4.932 4.740 -0.005 0.000 0.287 154 N C -1.081 174.425 175.510 -0.006 0.000 1.136 154 N CA -0.141 52.905 53.050 -0.006 0.000 0.900 154 N CB 1.729 40.209 38.487 -0.011 0.000 1.484 154 N HN -0.022 nan 8.380 nan 0.000 0.526 155 A N 2.122 124.944 122.820 0.002 0.000 2.423 155 A HA 0.169 4.486 4.320 -0.005 0.000 0.246 155 A C 1.345 178.934 177.584 0.008 0.000 1.278 155 A CA 0.131 52.174 52.037 0.010 0.000 0.903 155 A CB -0.379 18.638 19.000 0.028 0.000 0.997 155 A HN 0.685 nan 8.150 nan 0.000 0.510 156 T N 2.167 116.720 114.554 -0.002 0.000 2.665 156 T HA -0.211 4.135 4.350 -0.005 0.000 0.268 156 T C 1.956 176.651 174.700 -0.010 0.000 1.035 156 T CA 1.938 64.035 62.100 -0.005 0.000 1.151 156 T CB -0.399 68.463 68.868 -0.010 0.000 0.862 156 T HN 0.840 nan 8.240 nan 0.000 0.438 157 N N 1.725 120.411 118.700 -0.024 0.000 2.244 157 N HA -0.053 4.684 4.740 -0.005 0.000 0.183 157 N C 1.716 177.191 175.510 -0.057 0.000 1.016 157 N CA 0.816 53.842 53.050 -0.042 0.000 0.866 157 N CB -1.064 37.388 38.487 -0.057 0.000 0.980 157 N HN 0.316 nan 8.380 nan 0.000 0.430 158 V N 0.957 120.846 119.914 -0.042 0.000 2.307 158 V HA -0.200 3.916 4.120 -0.005 0.000 0.245 158 V C 2.649 178.758 176.094 0.025 0.000 1.045 158 V CA 2.120 64.390 62.300 -0.050 0.000 1.024 158 V CB -0.814 31.029 31.823 0.034 0.000 0.651 158 V HN 0.327 nan 8.190 nan 0.000 0.449 159 E N 0.422 120.671 120.200 0.080 0.000 2.058 159 E HA -0.299 4.048 4.350 -0.005 0.000 0.194 159 E C 2.177 178.827 176.600 0.082 0.000 0.997 159 E CA 2.018 58.483 56.400 0.109 0.000 0.801 159 E CB -0.399 29.327 29.700 0.043 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.450 160 Q N -0.165 119.651 119.800 0.026 0.000 2.077 160 Q HA -0.146 4.191 4.340 -0.005 0.000 0.206 160 Q C 2.253 178.253 176.000 0.000 0.000 0.989 160 Q CA 2.379 58.188 55.803 0.010 0.000 0.853 160 Q CB -0.411 28.321 28.738 -0.010 0.000 0.907 160 Q HN 0.260 nan 8.270 nan 0.000 0.418 161 S N -0.626 115.038 115.700 -0.060 0.000 2.368 161 S HA -0.109 4.358 4.470 -0.005 0.000 0.225 161 S C 1.524 176.074 174.600 -0.083 0.000 1.030 161 S CA 1.233 59.358 58.200 -0.124 0.000 0.999 161 S CB -0.389 62.656 63.200 -0.258 0.000 0.844 161 S HN 0.411 nan 8.310 nan 0.000 0.459 162 F N 1.072 121.046 119.950 0.040 0.000 2.186 162 F HA -0.063 4.461 4.527 -0.005 0.000 0.299 162 F C 2.481 178.307 175.800 0.043 0.000 1.090 162 F CA 0.566 58.604 58.000 0.064 0.000 1.307 162 F CB -0.245 38.781 39.000 0.043 0.000 1.019 162 F HN 0.153 nan 8.300 nan 0.000 0.489 163 M N -0.454 119.262 119.600 0.193 0.000 2.175 163 M HA -0.136 4.341 4.480 -0.005 0.000 0.264 163 M C 2.175 178.527 176.300 0.087 0.000 1.063 163 M CA 1.519 56.886 55.300 0.112 0.000 1.119 163 M CB -1.699 30.939 32.600 0.064 0.000 1.377 163 M HN 0.026 nan 8.290 nan 0.000 0.415 164 T N 0.919 115.512 114.554 0.065 0.000 2.708 164 T HA -0.144 4.202 4.350 -0.005 0.000 0.266 164 T C 1.861 176.588 174.700 0.045 0.000 1.037 164 T CA 1.462 63.585 62.100 0.039 0.000 1.146 164 T CB -0.192 68.686 68.868 0.016 0.000 0.865 164 T HN 0.363 nan 8.240 nan 0.000 0.435 165 M N 0.903 120.545 119.600 0.070 0.000 2.108 165 M HA -0.112 4.365 4.480 -0.005 0.000 0.261 165 M C 2.457 178.795 176.300 0.063 0.000 1.066 165 M CA 1.806 57.151 55.300 0.074 0.000 1.107 165 M CB -0.319 32.360 32.600 0.132 0.000 1.356 165 M HN 0.306 nan 8.290 nan 0.000 0.406 166 A N 0.274 123.175 122.820 0.136 0.000 1.883 166 A HA -0.122 4.194 4.320 -0.005 0.000 0.217 166 A C 2.291 179.934 177.584 0.098 0.000 1.186 166 A CA 2.113 54.260 52.037 0.183 0.000 0.624 166 A CB -1.237 17.899 19.000 0.226 0.000 0.822 166 A HN 0.670 nan 8.150 nan 0.000 0.444 167 A N -0.410 122.445 122.820 0.058 0.000 1.930 167 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 167 A C 1.925 179.490 177.584 -0.032 0.000 1.175 167 A CA 1.610 53.657 52.037 0.018 0.000 0.627 167 A CB -0.503 18.510 19.000 0.022 0.000 0.815 167 A HN 0.650 nan 8.150 nan 0.000 0.443 168 E N -0.335 119.842 120.200 -0.039 0.000 2.072 168 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 168 E C 1.869 178.389 176.600 -0.134 0.000 0.985 168 E CA 1.208 57.572 56.400 -0.062 0.000 0.801 168 E CB -0.280 29.398 29.700 -0.036 0.000 0.750 168 E HN 0.708 nan 8.360 nan 0.000 0.452 169 I N 1.247 121.671 120.570 -0.243 0.000 2.252 169 I HA -0.272 3.894 4.170 -0.005 0.000 0.245 169 I C 2.609 178.405 176.117 -0.534 0.000 1.102 169 I CA 1.077 62.085 61.300 -0.487 0.000 1.385 169 I CB -0.200 37.240 38.000 -0.934 0.000 1.064 169 I HN 0.012 nan 8.210 nan 0.000 0.414 170 K N 1.518 121.669 120.400 -0.415 0.000 2.063 170 K HA -0.266 4.051 4.320 -0.005 0.000 0.208 170 K C 2.236 178.748 176.600 -0.147 0.000 1.048 170 K CA 1.693 57.835 56.287 -0.242 0.000 0.928 170 K CB -0.057 32.356 32.500 -0.145 0.000 0.713 170 K HN 0.113 nan 8.250 nan 0.000 0.442 171 K N 0.881 121.221 120.400 -0.099 0.000 2.097 171 K HA -0.184 4.133 4.320 -0.005 0.000 0.206 171 K C 2.158 178.741 176.600 -0.029 0.000 1.049 171 K CA 1.611 57.873 56.287 -0.042 0.000 0.933 171 K CB -0.079 32.402 32.500 -0.030 0.000 0.717 171 K HN 0.192 nan 8.250 nan 0.000 0.442 172 R N 0.742 121.208 120.500 -0.057 0.000 2.316 172 R HA -0.003 4.334 4.340 -0.005 0.000 0.202 172 R C 0.838 177.140 176.300 0.003 0.000 1.029 172 R CA 0.510 56.593 56.100 -0.029 0.000 1.018 172 R CB -0.228 30.046 30.300 -0.043 0.000 0.888 172 R HN 0.205 nan 8.270 nan 0.000 0.471 173 M N -1.862 117.745 119.600 0.012 0.000 2.775 173 M HA 0.804 5.281 4.480 -0.005 0.000 0.296 173 M C -0.421 175.959 176.300 0.133 0.000 1.248 173 M CA -0.800 54.551 55.300 0.085 0.000 0.800 173 M CB 2.372 35.053 32.600 0.135 0.000 1.765 173 M HN -0.013 nan 8.290 nan 0.000 0.472 174 G N 0.000 108.905 108.800 0.175 0.000 5.446 174 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 174 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 174 G CA 0.000 nan 45.100 nan 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925