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 1z0a_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYAYLFKYII IGDTGVGKSC LLLQFTDKRF QPVHDLTIGV EFGARMITID DATA SEQUENCE GKQIKLQIWD TAGQESFRSI TRSYYRGAAG ALLVYDITRR DTFNHLTTWL DATA SEQUENCE EDARQHSNSN MVIMLIGNKS DLESRREVKK EEGEAFAREH GLIFMETSAK DATA SEQUENCE TASNVEEAFI NTAKEIYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.720 177.584 0.227 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 Y N 1.248 121.526 120.300 -0.037 0.000 2.301 3 Y HA 0.511 5.061 4.550 -0.001 0.000 0.328 3 Y C 1.107 176.842 175.900 -0.274 0.000 1.242 3 Y CA -0.286 57.699 58.100 -0.192 0.000 1.323 3 Y CB 1.317 39.593 38.460 -0.307 0.000 1.266 3 Y HN 0.939 nan 8.280 nan 0.000 0.527 4 A N 2.455 125.174 122.820 -0.169 0.000 2.281 4 A HA 0.720 5.040 4.320 -0.001 0.000 0.329 4 A C -1.808 175.509 177.584 -0.444 0.000 1.122 4 A CA -0.512 51.419 52.037 -0.177 0.000 0.850 4 A CB 0.678 19.633 19.000 -0.075 0.000 1.207 4 A HN 0.714 nan 8.150 nan 0.000 0.495 5 Y N -1.056 119.198 120.300 -0.078 0.000 2.536 5 Y HA 0.602 5.152 4.550 -0.001 0.000 0.347 5 Y C -0.507 175.241 175.900 -0.254 0.000 1.000 5 Y CA -0.742 57.250 58.100 -0.181 0.000 1.051 5 Y CB 2.211 40.422 38.460 -0.416 0.000 1.259 5 Y HN 0.578 nan 8.280 nan 0.000 0.468 6 L N 3.244 124.471 121.223 0.007 0.000 2.372 6 L HA 0.650 4.990 4.340 -0.001 0.000 0.274 6 L C -2.186 174.863 176.870 0.298 0.000 0.988 6 L CA -0.584 54.293 54.840 0.062 0.000 0.833 6 L CB 0.391 42.524 42.059 0.123 0.000 1.236 6 L HN 0.334 nan 8.230 nan 0.000 0.410 7 F N 4.099 124.176 119.950 0.211 0.000 2.426 7 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 7 F C 0.302 176.268 175.800 0.277 0.000 1.124 7 F CA -1.082 57.074 58.000 0.259 0.000 1.008 7 F CB 1.455 40.642 39.000 0.312 0.000 1.139 7 F HN 0.423 nan 8.300 nan 0.000 0.452 8 K N 3.708 124.427 120.400 0.531 0.000 2.258 8 K HA 0.303 4.622 4.320 -0.001 0.000 0.284 8 K C -1.533 175.443 176.600 0.627 0.000 1.051 8 K CA -0.217 56.379 56.287 0.515 0.000 0.923 8 K CB 0.514 33.284 32.500 0.450 0.000 1.046 8 K HN 0.433 nan 8.250 nan 0.000 0.474 9 Y N 3.987 124.477 120.300 0.316 0.000 2.420 9 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 9 Y C 0.394 176.454 175.900 0.266 0.000 1.094 9 Y CA -1.573 56.660 58.100 0.222 0.000 1.126 9 Y CB 1.290 39.853 38.460 0.171 0.000 1.217 9 Y HN 0.453 nan 8.280 nan 0.000 0.462 10 I N 1.374 122.103 120.570 0.264 0.000 2.689 10 I HA 0.691 4.861 4.170 -0.001 0.000 0.299 10 I C -1.238 174.882 176.117 0.005 0.000 1.059 10 I CA -1.028 60.369 61.300 0.162 0.000 1.055 10 I CB 2.509 40.542 38.000 0.055 0.000 1.243 10 I HN 0.370 nan 8.210 nan 0.000 0.425 11 I N 5.787 126.335 120.570 -0.037 0.000 2.362 11 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 11 I C -0.612 175.369 176.117 -0.227 0.000 0.994 11 I CA -0.505 60.724 61.300 -0.118 0.000 1.158 11 I CB 1.799 39.771 38.000 -0.047 0.000 1.315 11 I HN 0.486 nan 8.210 nan 0.000 0.451 12 I N 4.577 124.956 120.570 -0.319 0.000 2.608 12 I HA 0.873 5.043 4.170 -0.001 0.000 0.295 12 I C 0.185 175.848 176.117 -0.758 0.000 1.049 12 I CA -0.426 60.534 61.300 -0.566 0.000 1.063 12 I CB 2.320 40.009 38.000 -0.519 0.000 1.248 12 I HN 0.783 nan 8.210 nan 0.000 0.424 13 G N 3.227 111.351 108.800 -1.127 0.000 2.339 13 G HA2 0.131 4.091 3.960 -0.001 0.000 0.302 13 G HA3 0.131 4.091 3.960 -0.001 0.000 0.302 13 G C -1.942 172.817 174.900 -0.233 0.000 1.425 13 G CA -0.946 43.657 45.100 -0.829 0.000 0.899 13 G HN 0.427 nan 8.290 nan 0.000 0.619 14 D N 0.692 121.187 120.400 0.158 0.000 2.378 14 D HA 0.416 5.055 4.640 -0.001 0.000 0.238 14 D C 1.478 177.861 176.300 0.138 0.000 1.180 14 D CA 0.945 55.118 54.000 0.288 0.000 0.895 14 D CB 0.758 41.711 40.800 0.256 0.000 1.192 14 D HN 0.698 nan 8.370 nan 0.000 0.438 15 T N -1.946 112.686 114.554 0.131 0.000 2.928 15 T HA 0.367 4.717 4.350 -0.001 0.000 0.305 15 T C 1.225 175.965 174.700 0.066 0.000 1.035 15 T CA 0.131 62.280 62.100 0.083 0.000 1.145 15 T CB 0.754 69.665 68.868 0.071 0.000 0.963 15 T HN 0.692 nan 8.240 nan 0.000 0.545 16 G N 1.673 110.504 108.800 0.052 0.000 2.159 16 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.256 16 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.256 16 G C 0.761 175.692 174.900 0.051 0.000 0.977 16 G CA 0.549 45.680 45.100 0.050 0.000 0.652 16 G HN 1.908 nan 8.290 nan 0.000 0.531 17 V N -2.735 117.205 119.914 0.042 0.000 2.871 17 V HA 0.549 4.669 4.120 -0.001 0.000 0.256 17 V C 1.898 177.998 176.094 0.011 0.000 1.082 17 V CA 1.823 64.140 62.300 0.029 0.000 1.105 17 V CB -0.005 31.832 31.823 0.024 0.000 0.713 17 V HN 2.214 nan 8.190 nan 0.000 0.473 18 G N -0.046 108.766 108.800 0.021 0.000 2.155 18 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.130 18 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.130 18 G C 0.527 175.447 174.900 0.034 0.000 1.027 18 G CA 0.186 45.311 45.100 0.041 0.000 0.705 18 G HN 0.430 nan 8.290 nan 0.000 0.496 19 K N 0.513 120.918 120.400 0.008 0.000 2.032 19 K HA -0.089 4.231 4.320 -0.001 0.000 0.209 19 K C 2.657 179.284 176.600 0.045 0.000 1.048 19 K CA 1.754 58.042 56.287 0.002 0.000 0.927 19 K CB -0.249 32.228 32.500 -0.038 0.000 0.712 19 K HN 0.321 nan 8.250 nan 0.000 0.441 20 S N 0.566 116.290 115.700 0.041 0.000 2.368 20 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 20 S C 2.197 176.830 174.600 0.055 0.000 1.029 20 S CA 1.155 59.380 58.200 0.043 0.000 0.988 20 S CB -0.333 62.882 63.200 0.026 0.000 0.838 20 S HN 0.409 nan 8.310 nan 0.000 0.462 21 C N 1.198 120.542 119.300 0.074 0.000 2.435 21 C HA 0.125 4.585 4.460 -0.001 0.000 0.279 21 C C 2.521 177.604 174.990 0.155 0.000 1.321 21 C CA 0.341 59.434 59.018 0.124 0.000 1.752 21 C CB -1.586 26.290 27.740 0.227 0.000 1.959 21 C HN 0.571 nan 8.230 nan 0.000 0.500 22 L N 0.143 121.453 121.223 0.146 0.000 2.046 22 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 22 L C 2.573 179.584 176.870 0.236 0.000 1.077 22 L CA 1.091 56.051 54.840 0.200 0.000 0.747 22 L CB -0.613 41.557 42.059 0.185 0.000 0.896 22 L HN 0.316 nan 8.230 nan 0.000 0.432 23 L N -0.322 121.013 121.223 0.186 0.000 2.017 23 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 23 L C 2.287 179.174 176.870 0.029 0.000 1.073 23 L CA 1.721 56.635 54.840 0.124 0.000 0.745 23 L CB -0.535 41.573 42.059 0.081 0.000 0.894 23 L HN 0.113 nan 8.230 nan 0.000 0.432 24 L N -0.788 120.451 121.223 0.027 0.000 2.093 24 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 24 L C 2.543 179.410 176.870 -0.005 0.000 1.085 24 L CA 1.699 56.533 54.840 -0.010 0.000 0.755 24 L CB -0.654 41.398 42.059 -0.011 0.000 0.904 24 L HN 0.455 nan 8.230 nan 0.000 0.435 25 Q N -0.895 118.940 119.800 0.057 0.000 2.061 25 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 25 Q C 2.083 178.083 176.000 0.001 0.000 0.984 25 Q CA 2.308 58.148 55.803 0.062 0.000 0.846 25 Q CB -0.670 28.140 28.738 0.121 0.000 0.902 25 Q HN 0.536 nan 8.270 nan 0.000 0.421 26 F N 0.289 120.106 119.950 -0.223 0.000 2.113 26 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 26 F C 2.190 177.780 175.800 -0.349 0.000 1.103 26 F CA 2.206 59.955 58.000 -0.418 0.000 1.248 26 F CB -0.791 37.574 39.000 -1.058 0.000 0.999 26 F HN 0.291 nan 8.300 nan 0.000 0.475 27 T N -2.947 111.377 114.554 -0.384 0.000 2.851 27 T HA -0.057 4.293 4.350 -0.001 0.000 0.262 27 T C 1.267 175.779 174.700 -0.313 0.000 1.043 27 T CA 1.472 63.316 62.100 -0.427 0.000 1.140 27 T CB -0.393 68.314 68.868 -0.269 0.000 0.872 27 T HN 0.150 nan 8.240 nan 0.000 0.446 28 D N 0.748 121.028 120.400 -0.201 0.000 2.433 28 D HA 0.235 4.874 4.640 -0.001 0.000 0.211 28 D C 0.324 176.558 176.300 -0.110 0.000 1.114 28 D CA -0.081 53.834 54.000 -0.141 0.000 0.837 28 D CB 0.075 40.816 40.800 -0.097 0.000 0.984 28 D HN 0.429 nan 8.370 nan 0.000 0.505 29 K N 0.437 120.770 120.400 -0.111 0.000 3.069 29 K HA -0.234 4.086 4.320 -0.001 0.000 0.267 29 K C -0.099 176.493 176.600 -0.013 0.000 1.082 29 K CA 0.631 56.881 56.287 -0.063 0.000 0.782 29 K CB -1.234 31.218 32.500 -0.080 0.000 1.230 29 K HN 0.250 nan 8.250 nan 0.000 0.488 30 R N 0.104 120.606 120.500 0.004 0.000 2.778 30 R HA 0.516 4.856 4.340 -0.001 0.000 0.277 30 R C -0.761 175.610 176.300 0.119 0.000 0.977 30 R CA -0.816 55.308 56.100 0.040 0.000 0.950 30 R CB 1.079 31.376 30.300 -0.004 0.000 1.165 30 R HN 0.069 nan 8.270 nan 0.000 0.474 31 F N 1.278 121.217 119.950 -0.019 0.000 2.427 31 F HA 0.377 4.903 4.527 -0.001 0.000 0.348 31 F C -0.801 174.993 175.800 -0.010 0.000 1.125 31 F CA -0.172 57.822 58.000 -0.011 0.000 0.989 31 F CB 1.524 40.520 39.000 -0.007 0.000 1.165 31 F HN 0.517 nan 8.300 nan 0.000 0.442 32 Q N 7.092 126.506 119.800 -0.643 0.000 2.414 32 Q HA 0.391 4.731 4.340 -0.001 0.000 0.256 32 Q C -2.603 173.038 176.000 -0.599 0.000 0.974 32 Q CA -1.541 53.947 55.803 -0.526 0.000 0.723 32 Q CB 0.521 29.118 28.738 -0.235 0.000 1.281 32 Q HN 0.571 nan 8.270 nan 0.000 0.470 33 P HA 0.003 nan 4.420 nan 0.000 0.231 33 P C 0.765 177.951 177.300 -0.191 0.000 1.158 33 P CA 1.206 64.085 63.100 -0.368 0.000 0.763 33 P CB -0.643 30.919 31.700 -0.231 0.000 0.805 34 V N 0.316 120.124 119.914 -0.178 0.000 2.356 34 V HA 0.228 4.348 4.120 -0.001 0.000 0.244 34 V C 0.744 176.786 176.094 -0.086 0.000 1.120 34 V CA 0.258 62.495 62.300 -0.105 0.000 1.181 34 V CB -1.950 29.819 31.823 -0.090 0.000 1.244 34 V HN 0.417 nan 8.190 nan 0.000 0.487 35 H N 2.058 121.089 119.070 -0.065 0.000 2.782 35 H HA 0.632 5.187 4.556 -0.001 0.000 0.285 35 H C 0.164 175.479 175.328 -0.022 0.000 1.093 35 H CA -0.041 55.981 56.048 -0.042 0.000 1.410 35 H CB 0.600 30.345 29.762 -0.028 0.000 1.439 35 H HN 1.194 nan 8.280 nan 0.000 0.469 36 D N 3.980 124.371 120.400 -0.015 0.000 2.412 36 D HA 0.483 5.123 4.640 -0.001 0.000 0.276 36 D C -0.099 176.208 176.300 0.012 0.000 1.196 36 D CA -0.560 53.440 54.000 -0.001 0.000 0.905 36 D CB 0.350 41.147 40.800 -0.005 0.000 1.081 36 D HN 0.686 nan 8.370 nan 0.000 0.502 37 L N 1.547 122.783 121.223 0.022 0.000 2.315 37 L HA 0.338 4.677 4.340 -0.001 0.000 0.283 37 L C 0.451 177.351 176.870 0.050 0.000 1.089 37 L CA -0.183 54.681 54.840 0.039 0.000 0.833 37 L CB 1.496 43.582 42.059 0.044 0.000 1.170 37 L HN 0.333 nan 8.230 nan 0.000 0.442 38 T N 4.822 119.413 114.554 0.062 0.000 2.891 38 T HA 0.334 4.683 4.350 -0.001 0.000 0.315 38 T C 0.359 175.121 174.700 0.104 0.000 1.054 38 T CA -0.597 61.547 62.100 0.072 0.000 0.958 38 T CB 0.092 68.999 68.868 0.065 0.000 1.008 38 T HN 0.155 nan 8.240 nan 0.000 0.521 39 I N 3.001 123.633 120.570 0.103 0.000 2.741 39 I HA 0.171 4.341 4.170 -0.001 0.000 0.288 39 I C 1.607 177.825 176.117 0.170 0.000 1.192 39 I CA 0.735 62.116 61.300 0.134 0.000 1.426 39 I CB -0.648 37.421 38.000 0.114 0.000 1.367 39 I HN 0.986 nan 8.210 nan 0.000 0.563 40 G N 5.129 114.083 108.800 0.255 0.000 2.175 40 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.244 40 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.244 40 G C 0.390 175.515 174.900 0.376 0.000 0.982 40 G CA 0.206 45.494 45.100 0.313 0.000 0.641 40 G HN 1.107 nan 8.290 nan 0.000 0.527 41 V N -2.918 117.182 119.914 0.311 0.000 2.841 41 V HA 0.612 4.732 4.120 -0.001 0.000 0.363 41 V C -0.305 175.916 176.094 0.211 0.000 1.330 41 V CA -0.594 61.870 62.300 0.273 0.000 1.207 41 V CB 0.948 32.862 31.823 0.152 0.000 1.318 41 V HN 0.111 nan 8.190 nan 0.000 0.603 42 E N 1.895 122.260 120.200 0.275 0.000 2.046 42 E HA 0.595 4.945 4.350 -0.001 0.000 0.279 42 E C -1.326 175.384 176.600 0.184 0.000 0.989 42 E CA -0.029 56.484 56.400 0.188 0.000 0.798 42 E CB 2.126 31.924 29.700 0.163 0.000 1.086 42 E HN 0.676 nan 8.360 nan 0.000 0.399 43 F N 0.805 120.653 119.950 -0.169 0.000 2.665 43 F HA 0.627 5.154 4.527 -0.001 0.000 0.308 43 F C -0.829 174.809 175.800 -0.271 0.000 1.112 43 F CA -0.444 57.301 58.000 -0.426 0.000 0.972 43 F CB 1.856 40.289 39.000 -0.945 0.000 1.295 43 F HN 0.356 nan 8.300 nan 0.000 0.440 44 G N 1.756 109.874 108.800 -1.137 0.000 2.695 44 G HA2 0.842 4.802 3.960 -0.001 0.000 0.290 44 G HA3 0.842 4.802 3.960 -0.001 0.000 0.290 44 G C -2.336 171.940 174.900 -1.041 0.000 1.410 44 G CA -0.463 44.163 45.100 -0.790 0.000 0.844 44 G HN 1.207 nan 8.290 nan 0.000 0.478 45 A N 0.114 122.613 122.820 -0.535 0.000 2.498 45 A HA 0.975 5.294 4.320 -0.001 0.000 0.298 45 A C -0.530 176.915 177.584 -0.232 0.000 1.075 45 A CA -0.679 51.148 52.037 -0.350 0.000 0.714 45 A CB 2.124 21.028 19.000 -0.160 0.000 1.299 45 A HN 0.807 nan 8.150 nan 0.000 0.407 46 R N 0.914 121.311 120.500 -0.171 0.000 2.629 46 R HA 0.492 4.832 4.340 -0.001 0.000 0.266 46 R C -1.567 174.666 176.300 -0.112 0.000 1.051 46 R CA -0.610 55.374 56.100 -0.193 0.000 0.895 46 R CB 1.863 31.929 30.300 -0.390 0.000 1.246 46 R HN 0.815 nan 8.270 nan 0.000 0.459 47 M N 4.967 124.497 119.600 -0.117 0.000 2.209 47 M HA 0.439 4.919 4.480 -0.001 0.000 0.355 47 M C -0.243 176.018 176.300 -0.064 0.000 1.171 47 M CA -0.539 54.716 55.300 -0.076 0.000 1.069 47 M CB 1.179 33.738 32.600 -0.068 0.000 1.622 47 M HN 0.491 nan 8.290 nan 0.000 0.459 48 I N -0.773 119.781 120.570 -0.027 0.000 3.002 48 I HA 0.695 4.865 4.170 -0.001 0.000 0.310 48 I C -0.759 175.345 176.117 -0.023 0.000 1.087 48 I CA -0.671 60.627 61.300 -0.003 0.000 1.017 48 I CB 2.477 40.522 38.000 0.075 0.000 1.226 48 I HN 0.363 nan 8.210 nan 0.000 0.443 49 T N 5.086 119.627 114.554 -0.022 0.000 2.770 49 T HA 0.606 4.956 4.350 -0.001 0.000 0.283 49 T C -0.405 174.258 174.700 -0.062 0.000 0.988 49 T CA -0.237 61.838 62.100 -0.041 0.000 0.957 49 T CB 0.951 69.800 68.868 -0.031 0.000 0.930 49 T HN 0.289 nan 8.240 nan 0.000 0.443 50 I N 3.145 123.635 120.570 -0.132 0.000 2.447 50 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 50 I C 0.444 176.387 176.117 -0.291 0.000 1.023 50 I CA -0.545 60.626 61.300 -0.214 0.000 1.083 50 I CB 1.103 38.907 38.000 -0.326 0.000 1.245 50 I HN 0.765 nan 8.210 nan 0.000 0.434 51 D N 5.324 125.622 120.400 -0.170 0.000 2.723 51 D HA -0.174 4.466 4.640 -0.001 0.000 0.236 51 D C 1.245 177.514 176.300 -0.051 0.000 1.138 51 D CA 1.440 55.380 54.000 -0.100 0.000 0.676 51 D CB -0.781 39.949 40.800 -0.115 0.000 1.069 51 D HN 1.156 nan 8.370 nan 0.000 0.430 52 G N -0.289 108.487 108.800 -0.040 0.000 2.175 52 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.265 52 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.265 52 G C 0.376 175.276 174.900 0.000 0.000 0.979 52 G CA 0.890 45.983 45.100 -0.011 0.000 0.663 52 G HN 0.617 nan 8.290 nan 0.000 0.533 53 K N 0.510 120.896 120.400 -0.023 0.000 2.274 53 K HA 0.430 4.749 4.320 -0.001 0.000 0.262 53 K C 0.371 176.982 176.600 0.019 0.000 0.961 53 K CA -0.481 55.831 56.287 0.043 0.000 0.833 53 K CB 1.154 33.746 32.500 0.153 0.000 1.102 53 K HN 0.323 nan 8.250 nan 0.000 0.436 54 Q N 2.779 122.607 119.800 0.047 0.000 2.304 54 Q HA 0.289 4.629 4.340 -0.001 0.000 0.260 54 Q C -0.444 175.573 176.000 0.028 0.000 0.965 54 Q CA 0.181 55.993 55.803 0.014 0.000 0.898 54 Q CB 0.858 29.597 28.738 0.002 0.000 1.196 54 Q HN 0.420 nan 8.270 nan 0.000 0.402 55 I N 2.501 123.048 120.570 -0.038 0.000 2.466 55 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 55 I C -0.409 175.641 176.117 -0.112 0.000 1.026 55 I CA -0.755 60.472 61.300 -0.122 0.000 1.078 55 I CB 1.821 39.670 38.000 -0.251 0.000 1.249 55 I HN 0.392 nan 8.210 nan 0.000 0.429 56 K N 7.392 127.726 120.400 -0.111 0.000 2.227 56 K HA 0.574 4.894 4.320 -0.001 0.000 0.280 56 K C -1.280 175.283 176.600 -0.062 0.000 1.041 56 K CA -0.467 55.782 56.287 -0.064 0.000 0.905 56 K CB 0.901 33.388 32.500 -0.022 0.000 1.068 56 K HN 0.586 nan 8.250 nan 0.000 0.470 57 L N 4.837 126.019 121.223 -0.069 0.000 2.282 57 L HA 0.321 4.660 4.340 -0.001 0.000 0.288 57 L C -0.180 176.635 176.870 -0.093 0.000 1.033 57 L CA -0.671 54.095 54.840 -0.124 0.000 0.807 57 L CB 1.577 43.475 42.059 -0.269 0.000 1.209 57 L HN 0.576 nan 8.230 nan 0.000 0.423 58 Q N 4.984 124.792 119.800 0.012 0.000 2.348 58 Q HA 0.567 4.907 4.340 -0.001 0.000 0.265 58 Q C -1.064 174.943 176.000 0.011 0.000 0.998 58 Q CA -0.451 55.357 55.803 0.008 0.000 0.831 58 Q CB 2.704 31.673 28.738 0.384 0.000 1.251 58 Q HN 0.548 nan 8.270 nan 0.000 0.456 59 I N 1.629 121.941 120.570 -0.429 0.000 2.406 59 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 59 I C -1.007 174.988 176.117 -0.204 0.000 0.999 59 I CA -0.617 60.623 61.300 -0.099 0.000 1.124 59 I CB 1.056 39.063 38.000 0.012 0.000 1.289 59 I HN 0.421 nan 8.210 nan 0.000 0.441 60 W N 4.466 125.893 121.300 0.212 0.000 2.478 60 W HA 0.362 5.021 4.660 -0.000 0.000 0.318 60 W C -0.103 176.456 176.519 0.067 0.000 1.062 60 W CA -0.412 57.086 57.345 0.255 0.000 1.210 60 W CB 1.010 30.715 29.460 0.408 0.000 1.325 60 W HN 0.317 nan 8.180 nan 0.000 0.496 61 D N 1.593 122.144 120.400 0.251 0.000 2.316 61 D HA 0.094 4.733 4.640 -0.001 0.000 0.245 61 D C 1.030 177.319 176.300 -0.018 0.000 1.171 61 D CA -0.066 53.984 54.000 0.084 0.000 0.856 61 D CB 1.137 41.986 40.800 0.082 0.000 1.090 61 D HN 0.420 nan 8.370 nan 0.000 0.476 62 T N 1.069 115.466 114.554 -0.263 0.000 3.235 62 T HA 0.423 4.772 4.350 -0.001 0.000 0.251 62 T C 0.894 175.458 174.700 -0.227 0.000 1.060 62 T CA -0.291 61.437 62.100 -0.619 0.000 0.949 62 T CB -0.166 68.230 68.868 -0.788 0.000 1.020 62 T HN 0.418 nan 8.240 nan 0.000 0.564 63 A N 0.280 123.062 122.820 -0.064 0.000 2.555 63 A HA 0.518 4.837 4.320 -0.001 0.000 0.233 63 A C 1.603 179.241 177.584 0.089 0.000 1.060 63 A CA 0.438 52.493 52.037 0.030 0.000 0.759 63 A CB -0.766 18.262 19.000 0.046 0.000 0.995 63 A HN 1.382 nan 8.150 nan 0.000 0.506 64 G N 0.275 109.148 108.800 0.121 0.000 2.480 64 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.193 64 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.193 64 G C 0.403 175.408 174.900 0.176 0.000 1.004 64 G CA 0.438 45.622 45.100 0.140 0.000 0.696 64 G HN 0.718 nan 8.290 nan 0.000 0.478 65 Q N 0.382 120.309 119.800 0.212 0.000 2.159 65 Q HA 0.447 4.786 4.340 -0.001 0.000 0.217 65 Q C 1.416 177.593 176.000 0.295 0.000 0.818 65 Q CA 0.245 56.210 55.803 0.271 0.000 1.008 65 Q CB 0.787 29.668 28.738 0.238 0.000 1.148 65 Q HN 0.529 nan 8.270 nan 0.000 0.491 66 E N 0.133 120.504 120.200 0.286 0.000 2.209 66 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 66 E C 1.731 178.376 176.600 0.076 0.000 0.993 66 E CA 1.604 58.194 56.400 0.316 0.000 0.819 66 E CB -0.015 29.860 29.700 0.291 0.000 0.745 66 E HN 0.418 nan 8.360 nan 0.000 0.477 67 S N -0.449 115.258 115.700 0.012 0.000 2.428 67 S HA -0.084 4.385 4.470 -0.001 0.000 0.230 67 S C 1.544 175.947 174.600 -0.329 0.000 1.014 67 S CA 0.558 58.651 58.200 -0.179 0.000 0.957 67 S CB -0.258 62.796 63.200 -0.242 0.000 0.784 67 S HN 0.206 nan 8.310 nan 0.000 0.499 68 F N 1.403 121.294 119.950 -0.099 0.000 2.776 68 F HA 0.467 4.994 4.527 -0.001 0.000 0.300 68 F C 1.190 176.823 175.800 -0.278 0.000 1.116 68 F CA -0.430 57.488 58.000 -0.136 0.000 1.375 68 F CB -0.210 38.745 39.000 -0.075 0.000 1.109 68 F HN -0.030 nan 8.300 nan 0.000 0.585 69 R N 0.674 120.985 120.500 -0.315 0.000 3.405 69 R HA -0.207 4.132 4.340 -0.001 0.000 0.258 69 R C -0.238 175.645 176.300 -0.694 0.000 1.030 69 R CA 0.749 56.180 56.100 -1.115 0.000 0.691 69 R CB -1.997 27.541 30.300 -1.271 0.000 1.093 69 R HN 0.174 nan 8.270 nan 0.000 0.448 70 S N 0.311 115.934 115.700 -0.130 0.000 2.689 70 S HA 0.502 4.971 4.470 -0.001 0.000 0.274 70 S C -0.070 174.644 174.600 0.189 0.000 1.176 70 S CA -1.012 57.249 58.200 0.101 0.000 1.014 70 S CB 0.946 64.177 63.200 0.051 0.000 1.071 70 S HN 0.389 nan 8.310 nan 0.000 0.478 71 I N 1.999 122.733 120.570 0.274 0.000 2.677 71 I HA 0.582 4.752 4.170 -0.001 0.000 0.305 71 I C 0.388 176.567 176.117 0.104 0.000 0.988 71 I CA -0.500 60.900 61.300 0.167 0.000 1.260 71 I CB 1.045 39.047 38.000 0.003 0.000 1.410 71 I HN 0.378 nan 8.210 nan 0.000 0.523 72 T N 4.377 119.024 114.554 0.156 0.000 2.871 72 T HA 0.064 4.413 4.350 -0.001 0.000 0.296 72 T C 1.267 175.983 174.700 0.027 0.000 0.998 72 T CA 0.149 62.288 62.100 0.064 0.000 1.162 72 T CB 0.284 69.164 68.868 0.020 0.000 0.947 72 T HN 0.594 nan 8.240 nan 0.000 0.536 73 R N 1.985 122.481 120.500 -0.006 0.000 2.127 73 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 73 R C 2.788 179.115 176.300 0.046 0.000 1.134 73 R CA 1.581 57.731 56.100 0.084 0.000 0.975 73 R CB -0.312 30.004 30.300 0.026 0.000 0.865 73 R HN 0.782 nan 8.270 nan 0.000 0.447 74 S N -0.081 115.556 115.700 -0.105 0.000 2.419 74 S HA -0.193 4.277 4.470 -0.001 0.000 0.235 74 S C 1.704 176.140 174.600 -0.274 0.000 1.019 74 S CA 0.922 59.000 58.200 -0.202 0.000 0.982 74 S CB -0.437 62.572 63.200 -0.319 0.000 0.789 74 S HN 0.300 nan 8.310 nan 0.000 0.490 75 Y N 0.807 120.959 120.300 -0.247 0.000 2.181 75 Y HA -0.052 4.498 4.550 -0.001 0.000 0.288 75 Y C 2.301 178.087 175.900 -0.189 0.000 1.146 75 Y CA 1.292 59.196 58.100 -0.328 0.000 1.164 75 Y CB -0.986 37.247 38.460 -0.378 0.000 0.982 75 Y HN 0.271 nan 8.280 nan 0.000 0.515 76 Y N -0.192 120.189 120.300 0.134 0.000 2.352 76 Y HA -0.072 4.478 4.550 -0.001 0.000 0.292 76 Y C 1.423 177.366 175.900 0.073 0.000 1.136 76 Y CA 0.346 58.511 58.100 0.109 0.000 1.227 76 Y CB -0.528 38.005 38.460 0.120 0.000 0.991 76 Y HN -0.107 nan 8.280 nan 0.000 0.545 77 R N 0.577 121.182 120.500 0.175 0.000 2.446 77 R HA 0.171 4.511 4.340 -0.001 0.000 0.314 77 R C 1.174 177.539 176.300 0.108 0.000 1.003 77 R CA 0.960 57.125 56.100 0.107 0.000 1.018 77 R CB -0.453 29.869 30.300 0.037 0.000 0.945 77 R HN 0.553 nan 8.270 nan 0.000 0.419 78 G N 2.402 111.274 108.800 0.121 0.000 2.168 78 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.263 78 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.263 78 G C 0.163 175.170 174.900 0.178 0.000 0.977 78 G CA 0.227 45.410 45.100 0.137 0.000 0.659 78 G HN 0.921 nan 8.290 nan 0.000 0.533 79 A N -0.230 122.705 122.820 0.191 0.000 2.450 79 A HA 0.783 5.102 4.320 -0.001 0.000 0.255 79 A C 1.423 179.104 177.584 0.161 0.000 1.096 79 A CA 1.028 53.197 52.037 0.219 0.000 0.778 79 A CB 0.776 19.919 19.000 0.238 0.000 1.031 79 A HN 1.685 nan 8.150 nan 0.000 0.494 80 A N 2.476 125.392 122.820 0.160 0.000 2.063 80 A HA 0.529 4.849 4.320 -0.001 0.000 0.211 80 A C 1.114 178.653 177.584 -0.075 0.000 1.177 80 A CA 0.989 53.042 52.037 0.026 0.000 0.759 80 A CB -0.029 18.952 19.000 -0.031 0.000 0.857 80 A HN 1.616 nan 8.150 nan 0.000 0.468 81 G N -1.153 107.596 108.800 -0.085 0.000 2.638 81 G HA2 0.603 4.562 3.960 -0.001 0.000 0.302 81 G HA3 0.603 4.562 3.960 -0.001 0.000 0.302 81 G C -0.956 173.792 174.900 -0.254 0.000 1.365 81 G CA 0.202 45.099 45.100 -0.339 0.000 0.987 81 G HN 0.776 nan 8.290 nan 0.000 0.495 82 A N 2.020 124.714 122.820 -0.211 0.000 2.343 82 A HA 0.757 5.077 4.320 -0.001 0.000 0.316 82 A C -0.353 177.092 177.584 -0.232 0.000 1.104 82 A CA -0.600 51.349 52.037 -0.146 0.000 0.768 82 A CB 0.941 19.942 19.000 0.002 0.000 1.213 82 A HN 0.704 nan 8.150 nan 0.000 0.456 83 L N 3.027 124.089 121.223 -0.268 0.000 2.261 83 L HA 0.377 4.717 4.340 -0.001 0.000 0.289 83 L C -0.560 176.187 176.870 -0.205 0.000 1.059 83 L CA -0.632 54.042 54.840 -0.278 0.000 0.816 83 L CB 0.895 42.719 42.059 -0.392 0.000 1.191 83 L HN 0.629 nan 8.230 nan 0.000 0.431 84 L N 5.927 127.065 121.223 -0.142 0.000 2.262 84 L HA 0.492 4.831 4.340 -0.001 0.000 0.288 84 L C -0.426 176.392 176.870 -0.086 0.000 1.035 84 L CA -0.082 54.678 54.840 -0.133 0.000 0.820 84 L CB 1.399 43.439 42.059 -0.031 0.000 1.204 84 L HN 0.256 nan 8.230 nan 0.000 0.424 85 V N 6.532 126.354 119.914 -0.153 0.000 2.459 85 V HA 0.480 4.600 4.120 -0.001 0.000 0.295 85 V C -0.381 175.723 176.094 0.017 0.000 1.029 85 V CA -0.590 61.649 62.300 -0.102 0.000 0.874 85 V CB 0.977 32.710 31.823 -0.149 0.000 0.985 85 V HN 0.744 nan 8.190 nan 0.000 0.438 86 Y N 0.949 121.242 120.300 -0.011 0.000 2.650 86 Y HA 0.820 5.370 4.550 -0.000 0.000 0.331 86 Y C -0.516 175.414 175.900 0.050 0.000 1.082 86 Y CA -1.490 56.638 58.100 0.047 0.000 1.171 86 Y CB 1.336 39.870 38.460 0.124 0.000 1.326 86 Y HN 0.500 nan 8.280 nan 0.000 0.513 87 D N 1.754 122.259 120.400 0.174 0.000 2.349 87 D HA 0.165 4.805 4.640 -0.001 0.000 0.232 87 D C 0.820 177.214 176.300 0.157 0.000 1.071 87 D CA -0.607 53.435 54.000 0.071 0.000 0.832 87 D CB 1.139 41.998 40.800 0.098 0.000 1.086 87 D HN 0.788 nan 8.370 nan 0.000 0.504 88 I N 1.543 122.135 120.570 0.037 0.000 2.567 88 I HA -0.123 4.046 4.170 -0.001 0.000 0.257 88 I C 1.545 177.719 176.117 0.094 0.000 1.184 88 I CA 1.344 62.715 61.300 0.118 0.000 1.451 88 I CB -0.464 37.559 38.000 0.038 0.000 1.089 88 I HN 0.317 nan 8.210 nan 0.000 0.441 89 T N -1.239 113.354 114.554 0.066 0.000 3.148 89 T HA 0.196 4.545 4.350 -0.001 0.000 0.253 89 T C 0.834 175.576 174.700 0.070 0.000 1.134 89 T CA -0.171 61.961 62.100 0.053 0.000 1.051 89 T CB -0.225 68.664 68.868 0.035 0.000 0.959 89 T HN 0.455 nan 8.240 nan 0.000 0.525 90 R N 0.777 121.341 120.500 0.107 0.000 2.472 90 R HA 0.414 4.754 4.340 -0.001 0.000 0.294 90 R C 0.826 177.218 176.300 0.153 0.000 1.243 90 R CA -0.542 55.626 56.100 0.114 0.000 1.023 90 R CB 1.011 31.377 30.300 0.110 0.000 1.157 90 R HN 0.091 nan 8.270 nan 0.000 0.530 91 R N 1.005 121.577 120.500 0.121 0.000 2.159 91 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 91 R C 1.082 177.491 176.300 0.183 0.000 1.131 91 R CA 1.838 58.020 56.100 0.136 0.000 0.982 91 R CB 0.110 30.457 30.300 0.079 0.000 0.868 91 R HN 0.476 nan 8.270 nan 0.000 0.453 92 D N -0.696 119.803 120.400 0.165 0.000 2.149 92 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 92 D C 1.794 178.260 176.300 0.277 0.000 0.990 92 D CA 1.989 56.113 54.000 0.207 0.000 0.839 92 D CB 0.015 40.919 40.800 0.173 0.000 0.948 92 D HN 0.373 nan 8.370 nan 0.000 0.460 93 T N -2.204 112.493 114.554 0.238 0.000 2.788 93 T HA -0.196 4.154 4.350 -0.001 0.000 0.268 93 T C 1.999 176.828 174.700 0.215 0.000 1.044 93 T CA 0.950 63.204 62.100 0.256 0.000 1.139 93 T CB -0.906 68.119 68.868 0.261 0.000 0.867 93 T HN 0.219 nan 8.240 nan 0.000 0.454 94 F N 3.080 123.014 119.950 -0.026 0.000 2.186 94 F HA 0.080 4.607 4.527 -0.001 0.000 0.299 94 F C 1.909 177.547 175.800 -0.270 0.000 1.090 94 F CA 1.056 58.850 58.000 -0.343 0.000 1.307 94 F CB -0.510 38.216 39.000 -0.456 0.000 1.019 94 F HN 0.071 nan 8.300 nan 0.000 0.489 95 N N -0.427 118.228 118.700 -0.075 0.000 2.453 95 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 95 N C 0.594 175.860 175.510 -0.406 0.000 1.041 95 N CA 1.068 53.978 53.050 -0.233 0.000 0.900 95 N CB -0.521 37.891 38.487 -0.125 0.000 0.961 95 N HN 0.478 nan 8.380 nan 0.000 0.443 96 H N -0.778 118.216 119.070 -0.128 0.000 2.542 96 H HA 0.316 4.871 4.556 -0.001 0.000 0.283 96 H C 1.531 176.823 175.328 -0.061 0.000 1.059 96 H CA -0.195 55.803 56.048 -0.083 0.000 1.162 96 H CB 0.252 29.992 29.762 -0.038 0.000 1.539 96 H HN 0.018 nan 8.280 nan 0.000 0.543 97 L N 0.270 121.405 121.223 -0.146 0.000 2.131 97 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 97 L C 2.388 179.279 176.870 0.035 0.000 1.092 97 L CA 1.806 56.564 54.840 -0.136 0.000 0.759 97 L CB -0.415 41.166 42.059 -0.797 0.000 0.903 97 L HN 0.489 nan 8.230 nan 0.000 0.435 98 T N -5.155 109.404 114.554 0.007 0.000 2.915 98 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 98 T C 1.748 176.467 174.700 0.032 0.000 1.071 98 T CA 1.472 63.599 62.100 0.045 0.000 1.132 98 T CB -0.502 68.373 68.868 0.011 0.000 0.878 98 T HN 0.205 nan 8.240 nan 0.000 0.479 99 T N 0.563 115.125 114.554 0.013 0.000 2.737 99 T HA -0.047 4.302 4.350 -0.001 0.000 0.265 99 T C 1.441 176.124 174.700 -0.028 0.000 1.038 99 T CA 1.371 63.444 62.100 -0.046 0.000 1.144 99 T CB -0.601 68.198 68.868 -0.114 0.000 0.866 99 T HN 0.599 nan 8.240 nan 0.000 0.434 100 W N 0.894 122.231 121.300 0.061 0.000 2.335 100 W HA -0.033 4.627 4.660 -0.000 0.000 0.311 100 W C 2.214 178.781 176.519 0.079 0.000 1.213 100 W CA -0.021 57.373 57.345 0.082 0.000 1.274 100 W CB -0.710 28.790 29.460 0.066 0.000 1.148 100 W HN 0.131 nan 8.180 nan 0.000 0.498 101 L N 1.048 122.437 121.223 0.278 0.000 2.042 101 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 101 L C 2.319 179.235 176.870 0.076 0.000 1.076 101 L CA 2.355 57.282 54.840 0.145 0.000 0.749 101 L CB -1.141 40.950 42.059 0.054 0.000 0.893 101 L HN 0.127 nan 8.230 nan 0.000 0.432 102 E N -0.818 119.414 120.200 0.053 0.000 2.070 102 E HA -0.327 4.023 4.350 -0.001 0.000 0.197 102 E C 1.887 178.502 176.600 0.025 0.000 1.004 102 E CA 1.720 58.128 56.400 0.013 0.000 0.805 102 E CB -0.205 29.498 29.700 0.005 0.000 0.744 102 E HN 0.663 nan 8.360 nan 0.000 0.451 103 D N -0.344 120.130 120.400 0.123 0.000 2.104 103 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 103 D C 1.852 178.232 176.300 0.133 0.000 0.994 103 D CA 1.852 55.999 54.000 0.245 0.000 0.830 103 D CB -0.213 40.814 40.800 0.378 0.000 0.959 103 D HN 0.299 nan 8.370 nan 0.000 0.452 104 A N 0.240 123.124 122.820 0.108 0.000 1.902 104 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 104 A C 2.200 179.643 177.584 -0.236 0.000 1.181 104 A CA 1.186 53.141 52.037 -0.136 0.000 0.623 104 A CB -0.425 18.625 19.000 0.083 0.000 0.818 104 A HN 0.105 nan 8.150 nan 0.000 0.443 105 R N -0.073 120.350 120.500 -0.129 0.000 2.096 105 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 105 R C 2.054 178.219 176.300 -0.225 0.000 1.127 105 R CA 1.596 57.611 56.100 -0.142 0.000 0.968 105 R CB -0.737 29.508 30.300 -0.090 0.000 0.861 105 R HN 0.757 nan 8.270 nan 0.000 0.440 106 Q N -0.771 118.834 119.800 -0.326 0.000 2.269 106 Q HA -0.022 4.318 4.340 -0.001 0.000 0.201 106 Q C 0.745 176.283 176.000 -0.770 0.000 0.946 106 Q CA 0.803 56.267 55.803 -0.564 0.000 0.877 106 Q CB 0.297 28.608 28.738 -0.713 0.000 0.963 106 Q HN 0.570 nan 8.270 nan 0.000 0.472 107 H N -1.434 117.475 119.070 -0.269 0.000 3.233 107 H HA 0.220 4.776 4.556 -0.001 0.000 0.263 107 H C 0.395 175.459 175.328 -0.441 0.000 1.168 107 H CA 0.216 56.092 56.048 -0.288 0.000 1.159 107 H CB 0.862 30.546 29.762 -0.130 0.000 1.593 107 H HN 0.063 nan 8.280 nan 0.000 0.580 108 S N 0.637 116.060 115.700 -0.462 0.000 2.664 108 S HA 0.198 4.667 4.470 -0.001 0.000 0.304 108 S C 0.081 174.613 174.600 -0.113 0.000 1.099 108 S CA -0.928 57.094 58.200 -0.297 0.000 1.003 108 S CB 2.539 65.535 63.200 -0.341 0.000 1.092 108 S HN 0.215 nan 8.310 nan 0.000 0.525 109 N N 1.004 119.689 118.700 -0.025 0.000 2.483 109 N HA -0.033 4.707 4.740 -0.001 0.000 0.264 109 N C 1.555 177.048 175.510 -0.029 0.000 1.197 109 N CA 0.658 53.701 53.050 -0.012 0.000 0.927 109 N CB 1.264 39.764 38.487 0.022 0.000 1.065 109 N HN 0.830 nan 8.380 nan 0.000 0.461 110 S N 3.343 119.023 115.700 -0.032 0.000 2.420 110 S HA -0.140 4.330 4.470 -0.001 0.000 0.237 110 S C 1.036 175.621 174.600 -0.026 0.000 1.023 110 S CA 0.936 59.115 58.200 -0.034 0.000 0.991 110 S CB -0.083 63.099 63.200 -0.030 0.000 0.792 110 S HN 0.657 nan 8.310 nan 0.000 0.488 111 N N 0.834 119.523 118.700 -0.019 0.000 2.467 111 N HA 0.137 4.877 4.740 -0.001 0.000 0.184 111 N C 0.546 176.037 175.510 -0.032 0.000 1.106 111 N CA 0.177 53.214 53.050 -0.022 0.000 0.892 111 N CB -0.204 38.274 38.487 -0.014 0.000 0.969 111 N HN 0.574 nan 8.380 nan 0.000 0.454 112 M N 2.086 121.673 119.600 -0.022 0.000 2.269 112 M HA 0.002 4.482 4.480 -0.001 0.000 0.350 112 M C -0.458 175.813 176.300 -0.048 0.000 1.429 112 M CA 0.180 55.464 55.300 -0.027 0.000 1.063 112 M CB 0.594 33.203 32.600 0.015 0.000 1.841 112 M HN -0.300 nan 8.290 nan 0.000 0.455 113 V N 7.453 127.313 119.914 -0.089 0.000 2.637 113 V HA 0.167 4.287 4.120 -0.001 0.000 0.296 113 V C 0.215 176.248 176.094 -0.101 0.000 1.046 113 V CA 0.116 62.356 62.300 -0.099 0.000 1.066 113 V CB 0.901 32.640 31.823 -0.141 0.000 0.968 113 V HN 0.722 nan 8.190 nan 0.000 0.483 114 I N 5.577 126.111 120.570 -0.061 0.000 2.382 114 I HA 0.381 4.551 4.170 -0.001 0.000 0.286 114 I C -0.213 175.882 176.117 -0.038 0.000 1.002 114 I CA -0.486 60.786 61.300 -0.046 0.000 1.135 114 I CB 1.645 39.655 38.000 0.017 0.000 1.288 114 I HN 0.611 nan 8.210 nan 0.000 0.448 115 M N 8.438 127.979 119.600 -0.097 0.000 2.063 115 M HA 0.381 4.861 4.480 -0.001 0.000 0.348 115 M C -1.317 174.966 176.300 -0.029 0.000 1.180 115 M CA -0.375 54.877 55.300 -0.081 0.000 1.059 115 M CB 0.931 33.411 32.600 -0.200 0.000 1.544 115 M HN 0.486 nan 8.290 nan 0.000 0.447 116 L N 7.050 128.342 121.223 0.115 0.000 2.361 116 L HA 0.485 4.825 4.340 -0.001 0.000 0.278 116 L C -1.257 175.684 176.870 0.119 0.000 1.113 116 L CA 0.626 55.608 54.840 0.237 0.000 0.849 116 L CB -0.028 42.331 42.059 0.500 0.000 1.155 116 L HN 0.750 nan 8.230 nan 0.000 0.452 117 I N 5.050 125.616 120.570 -0.005 0.000 2.389 117 I HA 0.361 4.530 4.170 -0.001 0.000 0.288 117 I C 0.561 176.413 176.117 -0.443 0.000 0.999 117 I CA -0.600 60.550 61.300 -0.249 0.000 1.129 117 I CB 1.692 39.534 38.000 -0.263 0.000 1.288 117 I HN 0.735 nan 8.210 nan 0.000 0.444 118 G N 4.560 112.972 108.800 -0.647 0.000 2.393 118 G HA2 0.216 4.176 3.960 -0.001 0.000 0.311 118 G HA3 0.216 4.176 3.960 -0.001 0.000 0.311 118 G C -0.480 174.103 174.900 -0.528 0.000 1.067 118 G CA -0.269 44.209 45.100 -1.036 0.000 1.000 118 G HN 0.574 nan 8.290 nan 0.000 0.422 119 N N 1.257 119.695 118.700 -0.436 0.000 2.482 119 N HA 0.332 5.072 4.740 -0.001 0.000 0.279 119 N C 0.517 175.937 175.510 -0.151 0.000 1.182 119 N CA -0.540 52.374 53.050 -0.227 0.000 0.969 119 N CB 0.563 38.957 38.487 -0.155 0.000 1.201 119 N HN 0.519 nan 8.380 nan 0.000 0.523 120 K N -0.809 119.529 120.400 -0.104 0.000 3.263 120 K HA -0.145 4.175 4.320 -0.001 0.000 0.277 120 K C 0.311 176.868 176.600 -0.072 0.000 1.207 120 K CA 0.756 56.998 56.287 -0.076 0.000 0.818 120 K CB -2.483 29.992 32.500 -0.041 0.000 1.313 120 K HN 0.635 nan 8.250 nan 0.000 0.512 121 S N 0.217 115.866 115.700 -0.084 0.000 2.547 121 S HA -0.146 4.324 4.470 -0.001 0.000 0.235 121 S C 1.434 176.001 174.600 -0.055 0.000 0.980 121 S CA 1.174 59.336 58.200 -0.064 0.000 0.941 121 S CB -0.147 63.012 63.200 -0.068 0.000 0.763 121 S HN 0.490 nan 8.310 nan 0.000 0.532 122 D N 1.588 121.946 120.400 -0.070 0.000 2.312 122 D HA -0.072 4.568 4.640 -0.001 0.000 0.211 122 D C 0.975 177.245 176.300 -0.050 0.000 0.964 122 D CA 0.387 54.345 54.000 -0.069 0.000 0.877 122 D CB -0.304 40.434 40.800 -0.104 0.000 0.924 122 D HN 0.462 nan 8.370 nan 0.000 0.515 123 L N 1.465 122.663 121.223 -0.041 0.000 2.796 123 L HA 0.155 4.494 4.340 -0.001 0.000 0.235 123 L C 1.637 178.498 176.870 -0.015 0.000 1.344 123 L CA -0.358 54.467 54.840 -0.024 0.000 1.245 123 L CB 0.417 42.467 42.059 -0.016 0.000 1.556 123 L HN -0.144 nan 8.230 nan 0.000 0.423 124 E N 1.180 121.370 120.200 -0.016 0.000 2.085 124 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 124 E C 2.157 178.754 176.600 -0.005 0.000 0.994 124 E CA 1.949 58.343 56.400 -0.010 0.000 0.801 124 E CB 0.099 29.793 29.700 -0.010 0.000 0.743 124 E HN 0.515 nan 8.360 nan 0.000 0.453 125 S N -0.705 114.992 115.700 -0.005 0.000 2.500 125 S HA -0.071 4.399 4.470 -0.001 0.000 0.239 125 S C 1.376 175.977 174.600 0.002 0.000 0.989 125 S CA 0.523 58.722 58.200 -0.001 0.000 0.951 125 S CB -0.137 63.062 63.200 -0.002 0.000 0.759 125 S HN 0.143 nan 8.310 nan 0.000 0.523 126 R N 1.000 121.502 120.500 0.003 0.000 2.509 126 R HA 0.309 4.648 4.340 -0.001 0.000 0.300 126 R C 0.357 176.664 176.300 0.011 0.000 0.985 126 R CA -0.231 55.874 56.100 0.008 0.000 1.092 126 R CB -0.484 29.822 30.300 0.011 0.000 1.237 126 R HN 0.510 nan 8.270 nan 0.000 0.546 127 R N 1.698 122.202 120.500 0.007 0.000 2.522 127 R HA -0.022 4.317 4.340 -0.001 0.000 0.284 127 R C -0.004 176.300 176.300 0.007 0.000 1.032 127 R CA 0.696 56.802 56.100 0.010 0.000 1.049 127 R CB 0.497 30.800 30.300 0.005 0.000 0.956 127 R HN 0.133 nan 8.270 nan 0.000 0.422 128 E N 2.449 122.655 120.200 0.011 0.000 2.539 128 E HA 0.105 4.455 4.350 -0.001 0.000 0.215 128 E C -0.720 175.849 176.600 -0.052 0.000 0.965 128 E CA -0.059 56.339 56.400 -0.004 0.000 1.019 128 E CB 1.334 31.046 29.700 0.020 0.000 1.059 128 E HN 0.299 nan 8.360 nan 0.000 0.496 129 V N 2.525 122.403 119.914 -0.061 0.000 2.407 129 V HA 0.200 4.320 4.120 -0.001 0.000 0.291 129 V C -0.162 175.860 176.094 -0.120 0.000 1.018 129 V CA -0.997 61.187 62.300 -0.195 0.000 0.842 129 V CB 1.551 33.226 31.823 -0.247 0.000 0.996 129 V HN 0.041 nan 8.190 nan 0.000 0.426 130 K N 2.890 123.197 120.400 -0.156 0.000 2.436 130 K HA 0.067 4.386 4.320 -0.001 0.000 0.275 130 K C 1.254 177.827 176.600 -0.045 0.000 0.999 130 K CA -0.085 56.154 56.287 -0.080 0.000 0.980 130 K CB 0.950 33.402 32.500 -0.081 0.000 0.919 130 K HN 0.598 nan 8.250 nan 0.000 0.484 131 K N 2.499 122.921 120.400 0.036 0.000 2.089 131 K HA -0.277 4.043 4.320 -0.001 0.000 0.210 131 K C 1.057 177.652 176.600 -0.009 0.000 1.048 131 K CA 2.038 58.398 56.287 0.121 0.000 0.926 131 K CB 0.132 32.720 32.500 0.147 0.000 0.714 131 K HN 0.476 nan 8.250 nan 0.000 0.448 132 E N 0.465 120.641 120.200 -0.040 0.000 2.153 132 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 132 E C 1.753 178.286 176.600 -0.113 0.000 0.988 132 E CA 1.333 57.688 56.400 -0.075 0.000 0.811 132 E CB 0.053 29.729 29.700 -0.040 0.000 0.746 132 E HN 0.415 nan 8.360 nan 0.000 0.466 133 E N -0.113 120.006 120.200 -0.135 0.000 2.072 133 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 133 E C 2.197 178.754 176.600 -0.071 0.000 0.985 133 E CA 0.960 57.276 56.400 -0.140 0.000 0.801 133 E CB -0.229 29.253 29.700 -0.364 0.000 0.750 133 E HN 0.378 nan 8.360 nan 0.000 0.452 134 G N 1.161 109.836 108.800 -0.208 0.000 2.404 134 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.215 134 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.215 134 G C 1.262 175.720 174.900 -0.737 0.000 1.174 134 G CA 0.668 45.619 45.100 -0.247 0.000 0.780 134 G HN 0.198 nan 8.290 nan 0.000 0.537 135 E N 0.615 120.214 120.200 -1.003 0.000 2.070 135 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 135 E C 2.909 179.388 176.600 -0.202 0.000 1.004 135 E CA 0.963 56.996 56.400 -0.611 0.000 0.805 135 E CB -0.224 29.287 29.700 -0.316 0.000 0.744 135 E HN 0.416 nan 8.360 nan 0.000 0.451 136 A N 0.789 123.547 122.820 -0.103 0.000 1.930 136 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 136 A C 1.968 179.575 177.584 0.037 0.000 1.175 136 A CA 0.982 53.008 52.037 -0.019 0.000 0.627 136 A CB -0.672 18.334 19.000 0.009 0.000 0.815 136 A HN 0.322 nan 8.150 nan 0.000 0.443 137 F N 0.854 120.808 119.950 0.006 0.000 2.146 137 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 137 F C 2.526 178.399 175.800 0.122 0.000 1.096 137 F CA 1.185 59.241 58.000 0.094 0.000 1.275 137 F CB -0.276 38.785 39.000 0.102 0.000 1.008 137 F HN 0.259 nan 8.300 nan 0.000 0.480 138 A N 0.610 123.581 122.820 0.251 0.000 1.865 138 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 138 A C 2.395 180.001 177.584 0.035 0.000 1.191 138 A CA 1.848 53.998 52.037 0.188 0.000 0.623 138 A CB -0.942 18.184 19.000 0.210 0.000 0.826 138 A HN 0.438 nan 8.150 nan 0.000 0.444 139 R N -0.543 119.945 120.500 -0.020 0.000 2.083 139 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 139 R C 2.282 178.497 176.300 -0.142 0.000 1.137 139 R CA 1.765 57.830 56.100 -0.059 0.000 0.951 139 R CB -0.309 29.958 30.300 -0.055 0.000 0.851 139 R HN 0.751 nan 8.270 nan 0.000 0.434 140 E N -0.633 119.415 120.200 -0.254 0.000 2.118 140 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 140 E C 0.748 176.993 176.600 -0.592 0.000 0.992 140 E CA 1.109 57.230 56.400 -0.466 0.000 0.804 140 E CB 0.098 29.397 29.700 -0.668 0.000 0.741 140 E HN 0.531 nan 8.360 nan 0.000 0.458 141 H N -1.637 117.273 119.070 -0.267 0.000 2.542 141 H HA 0.209 4.765 4.556 -0.001 0.000 0.283 141 H C 0.811 176.070 175.328 -0.115 0.000 1.059 141 H CA 0.618 56.526 56.048 -0.234 0.000 1.162 141 H CB 1.156 30.694 29.762 -0.373 0.000 1.539 141 H HN 0.327 nan 8.280 nan 0.000 0.543 142 G N 1.598 110.388 108.800 -0.017 0.000 2.198 142 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 142 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 142 G C 0.005 174.926 174.900 0.034 0.000 1.042 142 G CA 0.153 45.254 45.100 0.001 0.000 0.791 142 G HN 0.274 nan 8.290 nan 0.000 0.502 143 L N 0.087 121.352 121.223 0.069 0.000 2.334 143 L HA 0.776 5.116 4.340 -0.001 0.000 0.270 143 L C 1.318 178.255 176.870 0.111 0.000 1.018 143 L CA -1.571 53.330 54.840 0.102 0.000 0.811 143 L CB 1.363 43.531 42.059 0.182 0.000 1.271 143 L HN 0.298 nan 8.230 nan 0.000 0.443 144 I N -1.513 119.116 120.570 0.098 0.000 2.934 144 I HA 0.588 4.758 4.170 -0.001 0.000 0.315 144 I C -1.109 175.138 176.117 0.216 0.000 0.997 144 I CA -0.398 60.974 61.300 0.120 0.000 1.184 144 I CB 1.697 39.727 38.000 0.050 0.000 1.400 144 I HN 0.437 nan 8.210 nan 0.000 0.549 145 F N 4.040 124.014 119.950 0.040 0.000 2.591 145 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 145 F C -1.274 174.544 175.800 0.029 0.000 1.098 145 F CA -0.802 57.235 58.000 0.062 0.000 0.937 145 F CB 2.028 41.094 39.000 0.109 0.000 1.250 145 F HN 0.444 nan 8.300 nan 0.000 0.447 146 M N 4.295 123.325 119.600 -0.950 0.000 2.465 146 M HA 0.286 4.766 4.480 -0.001 0.000 0.284 146 M C -1.527 174.180 176.300 -0.989 0.000 1.212 146 M CA -0.632 54.177 55.300 -0.818 0.000 0.910 146 M CB 2.830 35.213 32.600 -0.362 0.000 1.725 146 M HN 0.558 nan 8.290 nan 0.000 0.477 147 E N 1.940 121.750 120.200 -0.648 0.000 2.191 147 E HA 0.566 4.915 4.350 -0.001 0.000 0.278 147 E C -0.522 175.932 176.600 -0.243 0.000 0.972 147 E CA -0.335 55.832 56.400 -0.390 0.000 0.804 147 E CB 2.126 31.716 29.700 -0.183 0.000 1.110 147 E HN 0.680 nan 8.360 nan 0.000 0.394 148 T N -1.023 113.405 114.554 -0.211 0.000 2.916 148 T HA 0.473 4.822 4.350 -0.001 0.000 0.292 148 T C -0.408 174.225 174.700 -0.112 0.000 1.064 148 T CA -0.943 61.077 62.100 -0.134 0.000 1.011 148 T CB 1.797 70.598 68.868 -0.111 0.000 1.152 148 T HN 0.212 nan 8.240 nan 0.000 0.510 149 S N 0.127 115.776 115.700 -0.086 0.000 2.669 149 S HA 0.575 5.044 4.470 -0.001 0.000 0.315 149 S C 1.348 175.897 174.600 -0.085 0.000 1.106 149 S CA -0.234 57.906 58.200 -0.099 0.000 1.107 149 S CB 0.347 63.476 63.200 -0.119 0.000 0.990 149 S HN 1.092 nan 8.310 nan 0.000 0.471 150 A N 5.261 128.048 122.820 -0.055 0.000 1.978 150 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 150 A C 2.055 179.570 177.584 -0.116 0.000 1.170 150 A CA 1.844 53.887 52.037 0.011 0.000 0.636 150 A CB -0.488 18.581 19.000 0.116 0.000 0.810 150 A HN 0.834 nan 8.150 nan 0.000 0.448 151 K N -0.648 119.493 120.400 -0.432 0.000 2.001 151 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 151 K C 1.917 178.209 176.600 -0.514 0.000 1.048 151 K CA 1.909 57.565 56.287 -1.051 0.000 0.932 151 K CB -0.233 31.646 32.500 -1.035 0.000 0.715 151 K HN 0.595 nan 8.250 nan 0.000 0.437 152 T N -3.087 111.298 114.554 -0.283 0.000 3.086 152 T HA 0.353 4.703 4.350 -0.001 0.000 0.250 152 T C 0.879 175.528 174.700 -0.084 0.000 1.074 152 T CA 0.506 62.512 62.100 -0.156 0.000 0.988 152 T CB 0.451 69.245 68.868 -0.122 0.000 0.988 152 T HN 0.348 nan 8.240 nan 0.000 0.530 153 A N 0.576 123.354 122.820 -0.069 0.000 3.383 153 A HA -0.184 4.135 4.320 -0.001 0.000 0.264 153 A C 0.978 178.559 177.584 -0.005 0.000 1.154 153 A CA 0.866 52.896 52.037 -0.012 0.000 1.179 153 A CB -2.649 16.352 19.000 0.001 0.000 1.133 153 A HN 1.064 nan 8.150 nan 0.000 0.933 154 S N 0.866 116.547 115.700 -0.031 0.000 2.629 154 S HA 0.320 4.790 4.470 -0.001 0.000 0.302 154 S C 1.211 175.799 174.600 -0.020 0.000 1.244 154 S CA 0.867 59.050 58.200 -0.028 0.000 1.098 154 S CB -0.409 62.763 63.200 -0.046 0.000 0.858 154 S HN 1.141 nan 8.310 nan 0.000 0.502 155 N N 2.323 121.021 118.700 -0.003 0.000 2.863 155 N HA -0.167 4.572 4.740 -0.001 0.000 0.245 155 N C 0.869 176.402 175.510 0.038 0.000 1.001 155 N CA 1.159 54.209 53.050 -0.000 0.000 0.901 155 N CB -1.791 36.667 38.487 -0.048 0.000 1.124 155 N HN 0.403 nan 8.380 nan 0.000 0.582 156 V N 0.654 120.616 119.914 0.081 0.000 2.270 156 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 156 V C 2.376 178.644 176.094 0.289 0.000 1.043 156 V CA 2.483 64.891 62.300 0.181 0.000 1.014 156 V CB -0.373 31.559 31.823 0.182 0.000 0.645 156 V HN 0.350 nan 8.190 nan 0.000 0.447 157 E N 0.611 120.966 120.200 0.258 0.000 2.065 157 E HA -0.287 4.063 4.350 -0.001 0.000 0.201 157 E C 2.010 178.753 176.600 0.238 0.000 1.016 157 E CA 2.170 58.760 56.400 0.315 0.000 0.818 157 E CB -0.249 29.566 29.700 0.191 0.000 0.749 157 E HN 0.656 nan 8.360 nan 0.000 0.453 158 E N -0.134 120.150 120.200 0.140 0.000 2.110 158 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 158 E C 1.890 178.523 176.600 0.055 0.000 0.988 158 E CA 1.206 57.657 56.400 0.085 0.000 0.804 158 E CB -0.419 29.306 29.700 0.042 0.000 0.745 158 E HN 0.406 nan 8.360 nan 0.000 0.458 159 A N 0.268 123.107 122.820 0.032 0.000 1.865 159 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 159 A C 2.023 179.540 177.584 -0.111 0.000 1.191 159 A CA 1.520 53.507 52.037 -0.084 0.000 0.623 159 A CB -0.956 17.947 19.000 -0.162 0.000 0.826 159 A HN 0.268 nan 8.150 nan 0.000 0.444 160 F N -0.416 119.427 119.950 -0.180 0.000 2.146 160 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 160 F C 2.180 177.987 175.800 0.012 0.000 1.096 160 F CA 1.249 59.130 58.000 -0.198 0.000 1.275 160 F CB -0.250 38.138 39.000 -1.020 0.000 1.008 160 F HN 0.111 nan 8.300 nan 0.000 0.480 161 I N -0.044 120.650 120.570 0.206 0.000 2.252 161 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 161 I C 1.839 178.040 176.117 0.140 0.000 1.102 161 I CA 1.007 62.419 61.300 0.187 0.000 1.385 161 I CB -0.428 37.670 38.000 0.163 0.000 1.064 161 I HN 0.103 nan 8.210 nan 0.000 0.414 162 N N 0.278 119.030 118.700 0.087 0.000 2.309 162 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 162 N C 1.787 177.320 175.510 0.037 0.000 1.018 162 N CA 1.417 54.499 53.050 0.052 0.000 0.876 162 N CB -0.520 37.980 38.487 0.020 0.000 0.972 162 N HN 0.295 nan 8.380 nan 0.000 0.434 163 T N 0.633 115.194 114.554 0.013 0.000 2.746 163 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 163 T C 1.973 176.716 174.700 0.072 0.000 1.039 163 T CA 1.400 63.470 62.100 -0.050 0.000 1.142 163 T CB -0.317 68.392 68.868 -0.265 0.000 0.866 163 T HN 0.321 nan 8.240 nan 0.000 0.444 164 A N 1.854 124.833 122.820 0.265 0.000 1.898 164 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 164 A C 2.266 180.017 177.584 0.278 0.000 1.181 164 A CA 1.395 53.670 52.037 0.396 0.000 0.620 164 A CB -0.416 18.856 19.000 0.453 0.000 0.819 164 A HN 0.444 nan 8.150 nan 0.000 0.442 165 K N -0.610 119.898 120.400 0.180 0.000 2.063 165 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 165 K C 2.093 178.779 176.600 0.144 0.000 1.048 165 K CA 1.692 58.072 56.287 0.156 0.000 0.928 165 K CB -0.136 32.426 32.500 0.102 0.000 0.713 165 K HN 0.512 nan 8.250 nan 0.000 0.442 166 E N 1.319 121.565 120.200 0.076 0.000 2.051 166 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 166 E C 1.805 178.400 176.600 -0.008 0.000 0.991 166 E CA 1.144 57.559 56.400 0.025 0.000 0.799 166 E CB -0.146 29.547 29.700 -0.012 0.000 0.748 166 E HN 0.225 nan 8.360 nan 0.000 0.449 167 I N -0.245 120.291 120.570 -0.058 0.000 2.163 167 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 167 I C 2.195 178.259 176.117 -0.088 0.000 1.085 167 I CA 1.622 62.804 61.300 -0.197 0.000 1.347 167 I CB -0.414 37.238 38.000 -0.579 0.000 1.044 167 I HN 0.231 nan 8.210 nan 0.000 0.408 168 Y N 1.502 121.765 120.300 -0.061 0.000 2.200 168 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 168 Y C 2.410 178.299 175.900 -0.019 0.000 1.137 168 Y CA 1.755 59.849 58.100 -0.010 0.000 1.163 168 Y CB -0.030 38.441 38.460 0.020 0.000 0.988 168 Y HN 0.152 nan 8.280 nan 0.000 0.518 169 E N 0.621 120.872 120.200 0.084 0.000 2.122 169 E HA -0.056 4.294 4.350 -0.001 0.000 0.190 169 E C 0.885 177.461 176.600 -0.041 0.000 0.977 169 E CA 0.406 56.813 56.400 0.011 0.000 0.820 169 E CB -0.094 29.670 29.700 0.106 0.000 0.770 169 E HN 0.393 nan 8.360 nan 0.000 0.462 170 K N 0.000 120.382 120.400 -0.030 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 170 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 170 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543