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 3f7u_1_B DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EKXXXXXXXX XXPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.477 176.519 -0.070 0.000 1.175 5 W CA 0.000 57.272 57.345 -0.122 0.000 1.226 5 W CB 0.000 29.171 29.460 -0.483 0.000 1.126 6 C N 0.934 120.378 119.300 0.241 0.000 3.318 6 C HA 0.798 5.258 4.460 -0.000 0.000 0.322 6 C C -0.959 174.152 174.990 0.202 0.000 1.398 6 C CA -0.811 58.174 59.018 -0.054 0.000 1.339 6 C CB 1.415 29.107 27.740 -0.080 0.000 1.668 6 C HN 0.694 nan 8.230 nan 0.000 0.462 7 Y N 0.596 121.029 120.300 0.221 0.000 2.326 7 Y HA 0.336 4.886 4.550 -0.000 0.000 0.324 7 Y C 1.963 177.907 175.900 0.074 0.000 1.291 7 Y CA 0.159 58.407 58.100 0.246 0.000 1.348 7 Y CB 0.522 39.106 38.460 0.208 0.000 1.294 7 Y HN 0.798 nan 8.280 nan 0.000 0.525 8 E N 0.653 120.990 120.200 0.229 0.000 2.097 8 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 8 E C 2.149 178.786 176.600 0.062 0.000 1.000 8 E CA 1.552 58.009 56.400 0.096 0.000 0.804 8 E CB -0.140 29.596 29.700 0.061 0.000 0.740 8 E HN 0.593 nan 8.360 nan 0.000 0.454 9 V N 0.694 120.655 119.914 0.077 0.000 2.490 9 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 9 V C 1.857 177.933 176.094 -0.029 0.000 1.061 9 V CA 1.737 64.060 62.300 0.039 0.000 1.064 9 V CB -0.055 31.816 31.823 0.079 0.000 0.670 9 V HN 0.264 nan 8.190 nan 0.000 0.461 10 Q N -0.188 119.535 119.800 -0.128 0.000 1.615 10 Q HA 0.011 4.351 4.340 -0.000 0.000 0.457 10 Q C 0.580 176.529 176.000 -0.085 0.000 0.949 10 Q CA 0.512 56.189 55.803 -0.210 0.000 0.901 10 Q CB -0.496 28.021 28.738 -0.369 0.000 0.929 10 Q HN 0.410 nan 8.270 nan 0.000 0.395 11 L N 2.736 124.045 121.223 0.143 0.000 2.951 11 L HA -0.113 4.227 4.340 -0.000 0.000 0.293 11 L C -0.012 177.059 176.870 0.336 0.000 1.040 11 L CA 0.522 55.495 54.840 0.222 0.000 1.005 11 L CB -0.841 41.384 42.059 0.277 0.000 1.470 11 L HN 0.189 nan 8.230 nan 0.000 0.446 12 V N 4.246 124.267 119.914 0.179 0.000 3.441 12 V HA 0.228 4.348 4.120 -0.000 0.000 0.300 12 V C -1.469 174.493 176.094 -0.220 0.000 1.091 12 V CA -0.924 61.431 62.300 0.092 0.000 1.099 12 V CB -0.171 31.661 31.823 0.016 0.000 1.138 12 V HN 0.637 nan 8.190 nan 0.000 0.471 13 P HA -0.096 nan 4.420 nan 0.000 0.217 13 P C 1.636 178.398 177.300 -0.898 0.000 1.150 13 P CA 1.850 63.988 63.100 -1.604 0.000 0.832 13 P CB -0.146 30.856 31.700 -1.162 0.000 0.787 14 V N -3.119 116.543 119.914 -0.420 0.000 3.305 14 V HA 0.013 4.133 4.120 -0.000 0.000 0.269 14 V C 1.311 177.327 176.094 -0.129 0.000 1.157 14 V CA 1.530 63.690 62.300 -0.233 0.000 1.157 14 V CB -0.972 30.766 31.823 -0.140 0.000 0.772 14 V HN -0.006 nan 8.190 nan 0.000 0.498 15 K N -1.040 119.302 120.400 -0.097 0.000 2.358 15 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 15 K C 0.381 177.083 176.600 0.170 0.000 1.030 15 K CA -0.491 55.819 56.287 0.038 0.000 1.097 15 K CB 0.023 32.560 32.500 0.061 0.000 0.862 15 K HN 0.544 nan 8.250 nan 0.000 0.534 21 G N 0.990 109.793 108.800 0.005 0.000 2.678 21 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.362 21 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.362 21 G C 1.000 175.905 174.900 0.009 0.000 1.169 21 G CA 1.403 46.499 45.100 -0.007 0.000 0.933 21 G HN 0.968 nan 8.290 nan 0.000 0.587 22 N N 0.051 118.753 118.700 0.003 0.000 2.336 22 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 22 N C 1.695 177.231 175.510 0.042 0.000 1.113 22 N CA 0.846 53.907 53.050 0.019 0.000 0.858 22 N CB -0.135 38.359 38.487 0.012 0.000 0.970 22 N HN 0.439 nan 8.380 nan 0.000 0.471 23 c N 0.773 119.410 118.600 0.062 0.000 2.491 23 c HA 0.066 4.636 4.570 -0.000 0.000 0.277 23 c C 1.650 175.790 174.090 0.084 0.000 1.455 23 c CA 0.245 56.645 56.329 0.117 0.000 1.758 23 c CB -0.557 42.102 42.510 0.247 0.000 1.745 23 c HN 0.377 nan 8.230 nan 0.000 0.558 24 Q N 0.448 120.281 119.800 0.055 0.000 2.172 24 Q HA 0.216 4.556 4.340 -0.000 0.000 0.217 24 Q C 0.499 176.514 176.000 0.024 0.000 0.832 24 Q CA 0.137 55.958 55.803 0.031 0.000 1.010 24 Q CB 0.428 29.182 28.738 0.025 0.000 1.133 24 Q HN 0.679 nan 8.270 nan 0.000 0.489 25 K N 0.813 121.232 120.400 0.032 0.000 2.583 25 K HA 0.148 4.468 4.320 -0.000 0.000 0.266 25 K C 0.352 176.970 176.600 0.029 0.000 1.037 25 K CA -0.258 56.046 56.287 0.030 0.000 0.996 25 K CB 0.497 33.018 32.500 0.034 0.000 1.307 25 K HN -0.066 nan 8.250 nan 0.000 0.502 26 D N 0.332 120.751 120.400 0.032 0.000 2.469 26 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 26 D C 0.057 176.383 176.300 0.043 0.000 1.154 26 D CA 0.252 54.270 54.000 0.029 0.000 0.832 26 D CB 0.627 41.440 40.800 0.022 0.000 1.008 26 D HN 0.228 nan 8.370 nan 0.000 0.506 27 R N 1.058 121.596 120.500 0.064 0.000 2.903 27 R HA 0.174 4.514 4.340 -0.000 0.000 0.363 27 R C -0.009 176.369 176.300 0.130 0.000 1.161 27 R CA -0.345 55.814 56.100 0.097 0.000 1.109 27 R CB 0.841 31.201 30.300 0.100 0.000 1.399 27 R HN -0.070 nan 8.270 nan 0.000 0.587 28 Q N 0.369 120.228 119.800 0.098 0.000 2.260 28 Q HA 0.369 4.709 4.340 -0.000 0.000 0.242 28 Q C -0.166 175.893 176.000 0.098 0.000 0.932 28 Q CA 0.074 55.937 55.803 0.100 0.000 0.891 28 Q CB 2.093 30.864 28.738 0.055 0.000 1.222 28 Q HN 0.068 nan 8.270 nan 0.000 0.453 29 S N 2.015 117.775 115.700 0.100 0.000 2.607 29 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 29 S C -2.320 172.209 174.600 -0.120 0.000 1.086 29 S CA -1.124 57.055 58.200 -0.034 0.000 0.995 29 S CB 2.009 65.196 63.200 -0.021 0.000 1.084 29 S HN 0.443 nan 8.310 nan 0.000 0.507 30 P HA 0.638 nan 4.420 nan 0.000 0.301 30 P C -0.964 176.034 177.300 -0.503 0.000 1.309 30 P CA -0.672 61.974 63.100 -0.756 0.000 0.782 30 P CB 0.590 31.680 31.700 -1.016 0.000 1.282 31 I N -4.296 115.939 120.570 -0.558 0.000 3.191 31 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 31 I C -0.881 175.064 176.117 -0.287 0.000 1.193 31 I CA -1.348 59.742 61.300 -0.350 0.000 0.968 31 I CB 1.929 39.676 38.000 -0.422 0.000 1.262 31 I HN 0.077 nan 8.210 nan 0.000 0.456 32 N N 1.741 120.298 118.700 -0.238 0.000 2.518 32 N HA 0.528 5.268 4.740 -0.000 0.000 0.283 32 N C -1.357 174.014 175.510 -0.232 0.000 1.119 32 N CA -0.249 52.675 53.050 -0.210 0.000 0.983 32 N CB 0.972 39.358 38.487 -0.168 0.000 1.139 32 N HN 0.633 nan 8.380 nan 0.000 0.465 33 I N 3.140 123.560 120.570 -0.249 0.000 2.354 33 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 33 I C -0.455 175.486 176.117 -0.294 0.000 1.007 33 I CA -1.082 60.025 61.300 -0.321 0.000 1.167 33 I CB 1.577 39.284 38.000 -0.488 0.000 1.320 33 I HN 0.264 nan 8.210 nan 0.000 0.458 34 V N 5.871 125.659 119.914 -0.209 0.000 2.381 34 V HA -0.033 4.087 4.120 -0.000 0.000 0.257 34 V C 1.576 177.586 176.094 -0.140 0.000 1.057 34 V CA 0.249 62.461 62.300 -0.147 0.000 1.013 34 V CB 0.083 31.851 31.823 -0.093 0.000 1.069 34 V HN 0.962 nan 8.190 nan 0.000 0.484 35 T N 1.220 115.680 114.554 -0.156 0.000 2.788 35 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 35 T C 1.772 176.517 174.700 0.075 0.000 1.044 35 T CA 1.844 63.901 62.100 -0.072 0.000 1.139 35 T CB -0.500 68.367 68.868 -0.002 0.000 0.867 35 T HN 0.733 nan 8.240 nan 0.000 0.454 36 T N -0.615 113.955 114.554 0.027 0.000 3.055 36 T HA 0.192 4.542 4.350 -0.000 0.000 0.265 36 T C 1.714 176.429 174.700 0.025 0.000 1.111 36 T CA 0.370 62.490 62.100 0.033 0.000 1.118 36 T CB -0.266 68.610 68.868 0.013 0.000 0.909 36 T HN 0.446 nan 8.240 nan 0.000 0.501 37 K N 1.072 121.478 120.400 0.010 0.000 2.393 37 K HA 0.452 4.772 4.320 -0.000 0.000 0.193 37 K C 0.776 177.391 176.600 0.025 0.000 1.026 37 K CA -0.041 56.250 56.287 0.006 0.000 1.064 37 K CB 0.355 32.845 32.500 -0.016 0.000 0.833 37 K HN 0.387 nan 8.250 nan 0.000 0.521 38 A N 2.219 125.074 122.820 0.059 0.000 2.404 38 A HA 0.153 4.473 4.320 -0.000 0.000 0.273 38 A C -0.484 177.146 177.584 0.078 0.000 1.144 38 A CA -0.174 51.922 52.037 0.098 0.000 0.806 38 A CB 0.067 19.208 19.000 0.235 0.000 1.080 38 A HN 0.110 nan 8.150 nan 0.000 0.509 39 K N 1.677 122.104 120.400 0.046 0.000 2.270 39 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 39 K C -0.274 176.329 176.600 0.004 0.000 1.023 39 K CA -0.415 55.886 56.287 0.023 0.000 0.955 39 K CB 1.026 33.534 32.500 0.012 0.000 0.975 39 K HN 0.453 nan 8.250 nan 0.000 0.471 40 V N 2.838 122.744 119.914 -0.014 0.000 2.599 40 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 40 V C 0.077 176.140 176.094 -0.052 0.000 1.034 40 V CA 0.263 62.534 62.300 -0.049 0.000 1.115 40 V CB 0.526 32.324 31.823 -0.042 0.000 0.934 40 V HN 0.732 nan 8.190 nan 0.000 0.485 41 D N 3.801 124.153 120.400 -0.080 0.000 2.471 41 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 41 D C 0.681 176.926 176.300 -0.090 0.000 1.116 41 D CA -0.642 53.318 54.000 -0.067 0.000 0.853 41 D CB 1.621 42.391 40.800 -0.051 0.000 1.123 41 D HN 0.413 nan 8.370 nan 0.000 0.540 42 K N 1.760 122.118 120.400 -0.070 0.000 2.360 42 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 42 K C 1.271 177.827 176.600 -0.074 0.000 1.046 42 K CA 0.894 57.137 56.287 -0.074 0.000 0.945 42 K CB 0.342 32.812 32.500 -0.050 0.000 0.750 42 K HN 0.312 nan 8.250 nan 0.000 0.464 43 K N 0.537 120.899 120.400 -0.064 0.000 2.486 43 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 43 K C -0.029 176.525 176.600 -0.076 0.000 1.033 43 K CA 0.329 56.581 56.287 -0.058 0.000 1.004 43 K CB 0.150 32.626 32.500 -0.041 0.000 0.798 43 K HN 0.084 nan 8.250 nan 0.000 0.495 44 L N 1.942 123.103 121.223 -0.104 0.000 2.404 44 L HA 0.137 4.477 4.340 -0.000 0.000 0.277 44 L C 0.839 177.635 176.870 -0.124 0.000 1.184 44 L CA -0.727 54.047 54.840 -0.110 0.000 1.013 44 L CB -0.097 41.829 42.059 -0.222 0.000 1.318 44 L HN 0.121 nan 8.230 nan 0.000 0.435 45 G N 2.630 111.364 108.800 -0.110 0.000 2.531 45 G HA2 0.364 4.324 3.960 -0.000 0.000 0.281 45 G HA3 0.364 4.324 3.960 -0.000 0.000 0.281 45 G C -0.042 174.765 174.900 -0.155 0.000 1.382 45 G CA -0.769 44.259 45.100 -0.120 0.000 1.045 45 G HN 0.647 nan 8.290 nan 0.000 0.533 46 R N -1.599 118.765 120.500 -0.227 0.000 2.679 46 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 46 R C -1.108 174.811 176.300 -0.634 0.000 1.076 46 R CA -0.375 55.536 56.100 -0.315 0.000 1.160 46 R CB 0.400 30.500 30.300 -0.334 0.000 1.054 46 R HN 0.205 nan 8.270 nan 0.000 0.507 47 F N 1.033 120.653 119.950 -0.550 0.000 2.375 47 F HA 0.345 4.872 4.527 -0.000 0.000 0.333 47 F C -0.266 174.908 175.800 -1.042 0.000 1.104 47 F CA -0.286 57.258 58.000 -0.760 0.000 1.149 47 F CB 0.957 39.433 39.000 -0.874 0.000 1.190 47 F HN 0.332 nan 8.300 nan 0.000 0.533 48 F N 2.928 122.665 119.950 -0.354 0.000 2.458 48 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 48 F C -0.439 175.107 175.800 -0.423 0.000 1.114 48 F CA -0.816 57.027 58.000 -0.262 0.000 0.987 48 F CB 0.887 39.826 39.000 -0.101 0.000 1.130 48 F HN 0.197 nan 8.300 nan 0.000 0.458 49 F N -0.389 119.620 119.950 0.099 0.000 2.629 49 F HA 0.540 5.067 4.527 -0.000 0.000 0.386 49 F C 1.578 177.457 175.800 0.132 0.000 1.135 49 F CA -0.685 57.286 58.000 -0.049 0.000 1.116 49 F CB 0.221 39.030 39.000 -0.318 0.000 1.426 49 F HN 0.597 nan 8.300 nan 0.000 0.501 50 G N -0.512 108.479 108.800 0.318 0.000 2.400 50 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.332 50 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.332 50 G C 0.864 175.934 174.900 0.284 0.000 0.964 50 G CA 1.561 46.821 45.100 0.267 0.000 0.703 50 G HN 0.583 nan 8.290 nan 0.000 0.528 51 Y N 0.946 121.343 120.300 0.162 0.000 2.420 51 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 51 Y C 2.588 178.516 175.900 0.046 0.000 1.119 51 Y CA 1.086 59.240 58.100 0.089 0.000 1.229 51 Y CB -0.114 38.341 38.460 -0.009 0.000 1.026 51 Y HN 0.465 nan 8.280 nan 0.000 0.554 52 D N 0.375 120.895 120.400 0.200 0.000 2.097 52 D HA -0.184 4.455 4.640 -0.000 0.000 0.195 52 D C 0.836 177.180 176.300 0.073 0.000 0.989 52 D CA 0.962 55.029 54.000 0.113 0.000 0.827 52 D CB -0.564 40.306 40.800 0.116 0.000 0.966 52 D HN 0.101 nan 8.370 nan 0.000 0.456 53 K N 1.075 121.520 120.400 0.076 0.000 2.322 53 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 53 K C -0.141 176.444 176.600 -0.025 0.000 1.042 53 K CA -0.536 55.763 56.287 0.020 0.000 0.958 53 K CB 0.547 33.054 32.500 0.013 0.000 0.984 53 K HN -0.137 nan 8.250 nan 0.000 0.473 54 K N 4.161 124.525 120.400 -0.060 0.000 2.416 54 K HA 0.035 4.355 4.320 -0.000 0.000 0.283 54 K C -0.130 176.321 176.600 -0.248 0.000 1.037 54 K CA 0.126 56.347 56.287 -0.111 0.000 0.995 54 K CB 0.789 33.239 32.500 -0.083 0.000 0.938 54 K HN 0.578 nan 8.250 nan 0.000 0.475 55 Q N 0.800 120.345 119.800 -0.426 0.000 2.451 55 Q HA 0.243 4.583 4.340 -0.000 0.000 0.281 55 Q C -0.379 175.240 176.000 -0.635 0.000 1.099 55 Q CA -0.685 54.668 55.803 -0.750 0.000 0.806 55 Q CB 2.223 29.937 28.738 -1.708 0.000 1.419 55 Q HN 0.654 nan 8.270 nan 0.000 0.427 56 T N -1.768 112.496 114.554 -0.484 0.000 3.005 56 T HA 0.452 4.802 4.350 -0.000 0.000 0.323 56 T C -0.470 174.085 174.700 -0.242 0.000 1.131 56 T CA -0.572 61.359 62.100 -0.282 0.000 0.977 56 T CB -0.359 68.415 68.868 -0.155 0.000 1.055 56 T HN 0.331 nan 8.240 nan 0.000 0.562 57 W N 2.075 123.341 121.300 -0.057 0.000 2.184 57 W HA 0.397 5.057 4.660 -0.000 0.000 0.338 57 W C 0.635 177.129 176.519 -0.042 0.000 1.257 57 W CA -0.858 56.454 57.345 -0.055 0.000 1.243 57 W CB 0.755 30.171 29.460 -0.073 0.000 1.122 57 W HN 0.385 nan 8.180 nan 0.000 0.585 58 T N 2.426 117.140 114.554 0.266 0.000 2.817 58 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 58 T C -0.739 174.034 174.700 0.122 0.000 0.964 58 T CA -0.472 61.715 62.100 0.145 0.000 1.085 58 T CB 1.090 70.023 68.868 0.108 0.000 0.921 58 T HN 0.279 nan 8.240 nan 0.000 0.502 59 V N 4.839 124.800 119.914 0.079 0.000 2.604 59 V HA 0.657 4.777 4.120 -0.000 0.000 0.305 59 V C -1.000 175.123 176.094 0.047 0.000 1.043 59 V CA -0.668 61.664 62.300 0.053 0.000 0.888 59 V CB 1.738 33.580 31.823 0.032 0.000 0.995 59 V HN 1.002 nan 8.190 nan 0.000 0.429 60 Q N 4.500 124.334 119.800 0.058 0.000 2.423 60 Q HA 0.523 4.863 4.340 -0.000 0.000 0.278 60 Q C -1.261 174.783 176.000 0.073 0.000 1.097 60 Q CA -0.883 54.954 55.803 0.057 0.000 0.809 60 Q CB 2.061 30.834 28.738 0.058 0.000 1.391 60 Q HN 0.633 nan 8.270 nan 0.000 0.428 61 N N 1.761 120.498 118.700 0.063 0.000 2.426 61 N HA 0.082 4.822 4.740 -0.000 0.000 0.257 61 N C -0.679 174.862 175.510 0.052 0.000 1.002 61 N CA -0.253 52.840 53.050 0.072 0.000 0.942 61 N CB 0.852 39.374 38.487 0.059 0.000 1.112 61 N HN 0.809 nan 8.380 nan 0.000 0.499 62 N N 3.052 121.787 118.700 0.059 0.000 2.214 62 N HA 0.154 4.894 4.740 -0.000 0.000 0.214 62 N C 0.934 176.384 175.510 -0.101 0.000 1.132 62 N CA 0.323 53.392 53.050 0.032 0.000 0.856 62 N CB 0.048 38.601 38.487 0.110 0.000 1.020 62 N HN 0.668 nan 8.380 nan 0.000 0.509 63 G N 0.016 108.745 108.800 -0.118 0.000 2.175 63 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 63 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 63 G C 0.479 175.163 174.900 -0.361 0.000 0.982 63 G CA 0.545 45.490 45.100 -0.259 0.000 0.641 63 G HN 0.568 nan 8.290 nan 0.000 0.527 64 H N -1.164 117.976 119.070 0.117 0.000 3.583 64 H HA 0.490 5.046 4.556 -0.000 0.000 0.251 64 H C 0.937 176.327 175.328 0.105 0.000 1.060 64 H CA 0.981 57.152 56.048 0.206 0.000 1.159 64 H CB 1.208 31.115 29.762 0.241 0.000 1.496 64 H HN 0.472 nan 8.280 nan 0.000 0.540 65 S N -0.159 115.638 115.700 0.162 0.000 2.683 65 S HA 0.410 4.880 4.470 -0.000 0.000 0.269 65 S C -1.802 172.983 174.600 0.308 0.000 1.165 65 S CA -0.423 57.886 58.200 0.180 0.000 0.840 65 S CB 1.445 64.706 63.200 0.102 0.000 1.169 65 S HN -0.031 nan 8.310 nan 0.000 0.490 66 V N 2.884 123.062 119.914 0.440 0.000 2.555 66 V HA 0.838 4.958 4.120 -0.000 0.000 0.302 66 V C -0.752 175.500 176.094 0.264 0.000 1.038 66 V CA -0.493 61.985 62.300 0.295 0.000 0.887 66 V CB 1.528 33.515 31.823 0.273 0.000 0.991 66 V HN 0.860 nan 8.190 nan 0.000 0.434 67 M N 7.050 126.756 119.600 0.176 0.000 2.271 67 M HA 0.563 5.043 4.480 -0.000 0.000 0.285 67 M C -1.648 174.696 176.300 0.074 0.000 1.059 67 M CA -0.522 54.873 55.300 0.159 0.000 0.940 67 M CB 2.109 34.806 32.600 0.162 0.000 1.636 67 M HN 0.656 nan 8.290 nan 0.000 0.460 68 M N 5.309 124.911 119.600 0.003 0.000 2.188 68 M HA 0.417 4.897 4.480 -0.000 0.000 0.357 68 M C -0.968 175.278 176.300 -0.091 0.000 1.204 68 M CA -0.393 54.857 55.300 -0.083 0.000 1.095 68 M CB 1.005 33.437 32.600 -0.280 0.000 1.604 68 M HN 0.553 nan 8.290 nan 0.000 0.464 69 L N 4.533 125.748 121.223 -0.013 0.000 2.290 69 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 69 L C 0.693 177.562 176.870 -0.002 0.000 1.078 69 L CA -0.166 54.681 54.840 0.011 0.000 0.815 69 L CB 0.675 42.775 42.059 0.068 0.000 1.162 69 L HN 0.864 nan 8.230 nan 0.000 0.435 70 L N 1.476 122.655 121.223 -0.073 0.000 2.537 70 L HA 0.152 4.492 4.340 -0.000 0.000 0.224 70 L C 0.582 177.518 176.870 0.109 0.000 1.065 70 L CA 0.115 54.891 54.840 -0.108 0.000 0.860 70 L CB 0.079 41.944 42.059 -0.324 0.000 1.086 70 L HN 0.698 nan 8.230 nan 0.000 0.482 71 E N 1.391 121.633 120.200 0.070 0.000 2.476 71 E HA -0.213 4.137 4.350 -0.000 0.000 0.251 71 E C -0.604 176.050 176.600 0.090 0.000 1.130 71 E CA 0.218 56.670 56.400 0.088 0.000 0.736 71 E CB -1.194 28.576 29.700 0.116 0.000 1.298 71 E HN 0.550 nan 8.360 nan 0.000 0.400 77 A N 1.078 124.011 122.820 0.188 0.000 2.602 77 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 77 A C -1.135 176.637 177.584 0.314 0.000 1.114 77 A CA -0.238 51.946 52.037 0.245 0.000 0.683 77 A CB 1.657 20.744 19.000 0.146 0.000 1.281 77 A HN 0.150 nan 8.150 nan 0.000 0.416 78 S N -1.019 114.958 115.700 0.461 0.000 2.615 78 S HA 0.780 5.250 4.470 -0.000 0.000 0.268 78 S C -1.008 173.836 174.600 0.407 0.000 1.146 78 S CA -0.087 58.381 58.200 0.447 0.000 0.818 78 S CB 0.658 64.029 63.200 0.285 0.000 1.111 78 S HN 2.148 nan 8.310 nan 0.000 0.465 79 I N -1.100 119.631 120.570 0.269 0.000 2.894 79 I HA 0.923 5.093 4.170 -0.000 0.000 0.302 79 I C -0.597 175.582 176.117 0.104 0.000 1.188 79 I CA -0.740 60.607 61.300 0.078 0.000 1.014 79 I CB 2.078 39.999 38.000 -0.131 0.000 1.242 79 I HN 1.051 nan 8.210 nan 0.000 0.430 80 S N 2.583 118.328 115.700 0.075 0.000 2.776 80 S HA 1.000 5.470 4.470 -0.000 0.000 0.292 80 S C 0.114 174.751 174.600 0.061 0.000 1.187 80 S CA -0.203 58.051 58.200 0.091 0.000 0.834 80 S CB 1.026 64.286 63.200 0.100 0.000 1.199 80 S HN 2.395 nan 8.310 nan 0.000 0.514 81 G N 0.206 109.041 108.800 0.059 0.000 2.553 81 G HA2 0.302 4.262 3.960 -0.000 0.000 0.242 81 G HA3 0.302 4.262 3.960 -0.000 0.000 0.242 81 G C 1.049 175.630 174.900 -0.531 0.000 1.277 81 G CA 0.896 45.950 45.100 -0.077 0.000 0.910 81 G HN 2.635 nan 8.290 nan 0.000 0.576 82 G N -1.092 107.134 108.800 -0.956 0.000 2.179 82 G HA2 0.336 4.296 3.960 -0.000 0.000 0.257 82 G HA3 0.336 4.296 3.960 -0.000 0.000 0.257 82 G C 2.093 176.577 174.900 -0.693 0.000 1.010 82 G CA 0.966 45.090 45.100 -1.627 0.000 0.736 82 G HN 3.033 nan 8.290 nan 0.000 0.513 83 G N -1.606 106.988 108.800 -0.343 0.000 2.187 83 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 83 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 83 G C 0.472 175.285 174.900 -0.146 0.000 1.000 83 G CA 0.835 45.831 45.100 -0.174 0.000 0.718 83 G HN 1.347 nan 8.290 nan 0.000 0.519 84 L N 0.062 121.173 121.223 -0.188 0.000 2.375 84 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 84 L C -0.524 176.360 176.870 0.024 0.000 1.107 84 L CA -1.859 52.930 54.840 -0.085 0.000 0.806 84 L CB 1.164 43.140 42.059 -0.137 0.000 1.146 84 L HN -0.077 nan 8.230 nan 0.000 0.447 85 P HA 0.163 nan 4.420 nan 0.000 0.245 85 P C -0.334 177.010 177.300 0.073 0.000 1.206 85 P CA 0.365 63.508 63.100 0.071 0.000 0.781 85 P CB 0.605 32.344 31.700 0.064 0.000 0.994 86 A N -0.241 122.664 122.820 0.143 0.000 2.599 86 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 86 A C -3.063 174.623 177.584 0.170 0.000 1.101 86 A CA -1.528 50.550 52.037 0.069 0.000 0.674 86 A CB 0.630 19.594 19.000 -0.060 0.000 1.277 86 A HN -0.232 nan 8.150 nan 0.000 0.419 87 P HA 0.419 nan 4.420 nan 0.000 0.272 87 P C -1.469 175.951 177.300 0.200 0.000 1.230 87 P CA 0.438 63.645 63.100 0.179 0.000 0.788 87 P CB 0.230 31.989 31.700 0.099 0.000 0.949 88 Y N -0.721 119.615 120.300 0.060 0.000 2.425 88 Y HA 0.337 4.887 4.550 -0.000 0.000 0.344 88 Y C 0.801 176.826 175.900 0.210 0.000 0.969 88 Y CA -0.548 57.614 58.100 0.103 0.000 1.052 88 Y CB 2.009 40.510 38.460 0.068 0.000 1.215 88 Y HN 0.284 nan 8.280 nan 0.000 0.451 89 Q N 1.720 121.706 119.800 0.310 0.000 2.243 89 Q HA 0.705 5.045 4.340 -0.000 0.000 0.252 89 Q C -0.566 175.578 176.000 0.240 0.000 0.909 89 Q CA -0.978 54.983 55.803 0.264 0.000 0.922 89 Q CB 1.717 30.538 28.738 0.138 0.000 1.215 89 Q HN 0.788 nan 8.270 nan 0.000 0.427 90 A N 2.688 125.585 122.820 0.128 0.000 2.409 90 A HA 0.156 4.476 4.320 -0.000 0.000 0.267 90 A C 0.376 177.874 177.584 -0.143 0.000 1.127 90 A CA -0.287 51.591 52.037 -0.265 0.000 0.795 90 A CB 0.366 19.176 19.000 -0.316 0.000 1.061 90 A HN 0.646 nan 8.150 nan 0.000 0.502 91 K N 0.762 121.069 120.400 -0.156 0.000 2.190 91 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 91 K C 0.260 176.809 176.600 -0.085 0.000 1.045 91 K CA 1.167 57.416 56.287 -0.063 0.000 0.976 91 K CB -0.026 32.469 32.500 -0.009 0.000 0.849 91 K HN 0.970 nan 8.250 nan 0.000 0.468 92 Q N -0.640 119.092 119.800 -0.113 0.000 2.578 92 Q HA 0.556 4.896 4.340 -0.000 0.000 0.284 92 Q C -1.444 174.505 176.000 -0.085 0.000 0.960 92 Q CA -0.732 55.023 55.803 -0.080 0.000 0.809 92 Q CB 1.738 30.500 28.738 0.039 0.000 1.462 92 Q HN 0.057 nan 8.270 nan 0.000 0.392 93 L N 2.277 123.446 121.223 -0.090 0.000 2.386 93 L HA 0.762 5.102 4.340 -0.000 0.000 0.271 93 L C -1.237 175.657 176.870 0.040 0.000 0.993 93 L CA -0.351 54.434 54.840 -0.091 0.000 0.819 93 L CB 1.611 43.539 42.059 -0.217 0.000 1.294 93 L HN 1.006 nan 8.230 nan 0.000 0.414 94 H N 3.227 122.370 119.070 0.123 0.000 2.947 94 H HA 0.704 5.260 4.556 -0.000 0.000 0.290 94 H C -1.916 173.499 175.328 0.144 0.000 1.430 94 H CA -1.043 55.087 56.048 0.137 0.000 1.189 94 H CB 2.020 31.866 29.762 0.140 0.000 1.875 94 H HN 0.548 nan 8.280 nan 0.000 0.568 95 L N 0.387 121.809 121.223 0.331 0.000 2.469 95 L HA 0.402 4.742 4.340 -0.000 0.000 0.256 95 L C -0.789 176.140 176.870 0.099 0.000 1.006 95 L CA -0.657 54.325 54.840 0.236 0.000 0.832 95 L CB 2.634 44.837 42.059 0.241 0.000 1.421 95 L HN 0.635 nan 8.230 nan 0.000 0.410 96 H N -0.079 119.124 119.070 0.222 0.000 2.690 96 H HA 0.652 5.208 4.556 -0.000 0.000 0.368 96 H C -1.559 173.846 175.328 0.128 0.000 1.150 96 H CA -0.580 55.465 56.048 -0.005 0.000 1.174 96 H CB 2.393 32.143 29.762 -0.019 0.000 1.684 96 H HN 0.727 nan 8.280 nan 0.000 0.538 97 W N 0.774 122.068 121.300 -0.010 0.000 2.982 97 W HA 0.537 5.197 4.660 -0.000 0.000 0.344 97 W C -1.329 175.158 176.519 -0.054 0.000 1.215 97 W CA -0.739 56.562 57.345 -0.074 0.000 1.182 97 W CB 0.742 30.080 29.460 -0.203 0.000 1.437 97 W HN 0.542 nan 8.180 nan 0.000 0.570 98 S N -0.677 115.149 115.700 0.209 0.000 3.255 98 S HA 0.514 4.984 4.470 -0.000 0.000 0.305 98 S C -0.749 173.959 174.600 0.181 0.000 1.067 98 S CA 0.196 58.456 58.200 0.101 0.000 0.966 98 S CB 0.736 63.922 63.200 -0.024 0.000 1.366 98 S HN 0.729 nan 8.310 nan 0.000 0.717 99 D N 0.516 120.945 120.400 0.049 0.000 2.582 99 D HA 0.312 4.952 4.640 -0.000 0.000 0.246 99 D C -0.477 175.789 176.300 -0.055 0.000 1.334 99 D CA -0.017 54.003 54.000 0.033 0.000 0.805 99 D CB -0.439 40.393 40.800 0.053 0.000 1.087 99 D HN 0.302 nan 8.370 nan 0.000 0.499 100 L N 0.766 121.895 121.223 -0.158 0.000 2.422 100 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 100 L C -1.880 174.769 176.870 -0.370 0.000 0.984 100 L CA -1.964 52.688 54.840 -0.314 0.000 0.819 100 L CB 3.097 44.815 42.059 -0.569 0.000 1.330 100 L HN -0.359 nan 8.230 nan 0.000 0.410 101 P HA -0.116 nan 4.420 nan 0.000 0.233 101 P C 0.572 177.810 177.300 -0.103 0.000 1.167 101 P CA 0.907 63.933 63.100 -0.123 0.000 0.770 101 P CB -0.043 31.640 31.700 -0.028 0.000 0.837 102 Y N -0.141 120.135 120.300 -0.039 0.000 2.493 102 Y HA 0.403 4.953 4.550 -0.000 0.000 0.275 102 Y C 1.444 177.307 175.900 -0.063 0.000 1.183 102 Y CA -0.410 57.645 58.100 -0.076 0.000 1.258 102 Y CB -0.263 38.144 38.460 -0.088 0.000 1.108 102 Y HN -0.056 nan 8.280 nan 0.000 0.521 103 K N -0.992 119.294 120.400 -0.191 0.000 2.585 103 K HA 0.307 4.627 4.320 -0.000 0.000 0.210 103 K C 1.329 177.930 176.600 0.002 0.000 1.294 103 K CA 0.416 56.654 56.287 -0.082 0.000 1.025 103 K CB -0.183 32.229 32.500 -0.147 0.000 1.076 103 K HN 0.181 nan 8.250 nan 0.000 0.613 104 G N 1.885 110.701 108.800 0.027 0.000 2.708 104 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.210 104 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.210 104 G C 0.558 175.549 174.900 0.150 0.000 1.141 104 G CA 0.585 45.743 45.100 0.096 0.000 0.788 104 G HN 0.478 nan 8.290 nan 0.000 0.531 105 S N -1.144 114.684 115.700 0.213 0.000 2.652 105 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 105 S C 0.784 175.476 174.600 0.154 0.000 1.243 105 S CA -0.501 57.827 58.200 0.213 0.000 0.999 105 S CB 2.055 65.428 63.200 0.289 0.000 0.973 105 S HN 0.277 nan 8.310 nan 0.000 0.544 106 E N 0.360 120.605 120.200 0.076 0.000 2.057 106 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 106 E C -0.081 176.413 176.600 -0.177 0.000 0.969 106 E CA 0.625 56.991 56.400 -0.057 0.000 0.812 106 E CB -0.179 29.439 29.700 -0.136 0.000 0.777 106 E HN 0.739 nan 8.360 nan 0.000 0.455 107 H N 0.438 119.462 119.070 -0.077 0.000 2.547 107 H HA 0.164 4.720 4.556 -0.000 0.000 0.362 107 H C -0.145 175.084 175.328 -0.166 0.000 1.181 107 H CA -0.058 55.900 56.048 -0.149 0.000 1.376 107 H CB 1.093 30.781 29.762 -0.124 0.000 1.488 107 H HN -0.025 nan 8.280 nan 0.000 0.583 108 S N 1.670 117.281 115.700 -0.148 0.000 2.536 108 S HA 0.573 5.043 4.470 -0.000 0.000 0.298 108 S C -0.968 173.585 174.600 -0.078 0.000 1.083 108 S CA -1.099 56.981 58.200 -0.200 0.000 0.995 108 S CB 1.185 64.068 63.200 -0.528 0.000 1.058 108 S HN 0.420 nan 8.310 nan 0.000 0.488 109 L N 2.101 123.352 121.223 0.047 0.000 2.296 109 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 109 L C -0.495 176.354 176.870 -0.035 0.000 1.023 109 L CA -0.612 54.208 54.840 -0.032 0.000 0.812 109 L CB 0.765 42.858 42.059 0.056 0.000 1.223 109 L HN 0.762 nan 8.230 nan 0.000 0.421 110 D N 3.279 123.618 120.400 -0.101 0.000 2.701 110 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 110 D C 1.242 177.511 176.300 -0.052 0.000 1.155 110 D CA 1.375 55.334 54.000 -0.068 0.000 0.649 110 D CB -0.846 39.931 40.800 -0.037 0.000 1.050 110 D HN 1.109 nan 8.370 nan 0.000 0.425 111 G N 0.085 108.844 108.800 -0.069 0.000 2.196 111 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.268 111 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.268 111 G C 0.155 175.052 174.900 -0.005 0.000 0.975 111 G CA 0.757 45.833 45.100 -0.041 0.000 0.648 111 G HN 0.609 nan 8.290 nan 0.000 0.538 112 E N 1.105 121.281 120.200 -0.040 0.000 2.223 112 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 112 E C 0.429 176.959 176.600 -0.117 0.000 1.046 112 E CA -0.638 55.701 56.400 -0.101 0.000 0.857 112 E CB 0.231 29.795 29.700 -0.228 0.000 1.055 112 E HN 0.566 nan 8.360 nan 0.000 0.409 113 H N 3.498 122.476 119.070 -0.153 0.000 2.505 113 H HA 0.229 4.785 4.556 -0.000 0.000 0.355 113 H C -0.407 174.757 175.328 -0.273 0.000 1.179 113 H CA -0.311 55.709 56.048 -0.047 0.000 1.343 113 H CB 0.774 30.551 29.762 0.026 0.000 1.501 113 H HN 0.403 nan 8.280 nan 0.000 0.569 114 F N -1.187 118.866 119.950 0.172 0.000 2.671 114 F HA 0.362 4.889 4.527 -0.000 0.000 0.373 114 F C 1.272 177.124 175.800 0.086 0.000 1.122 114 F CA -0.582 57.485 58.000 0.112 0.000 1.082 114 F CB 0.762 39.817 39.000 0.092 0.000 1.399 114 F HN 0.571 nan 8.300 nan 0.000 0.509 115 A N 0.102 123.069 122.820 0.245 0.000 2.081 115 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 115 A C 0.266 177.922 177.584 0.121 0.000 1.158 115 A CA 0.927 53.031 52.037 0.112 0.000 0.724 115 A CB -0.235 18.797 19.000 0.052 0.000 0.826 115 A HN 0.601 nan 8.150 nan 0.000 0.463 116 M N -2.300 117.386 119.600 0.144 0.000 2.755 116 M HA 0.495 4.975 4.480 -0.000 0.000 0.273 116 M C -1.189 175.207 176.300 0.159 0.000 1.278 116 M CA -0.453 54.928 55.300 0.135 0.000 0.819 116 M CB 2.118 34.721 32.600 0.005 0.000 1.694 116 M HN 0.146 nan 8.290 nan 0.000 0.460 117 E N 1.251 121.544 120.200 0.154 0.000 2.308 117 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 117 E C -2.006 174.642 176.600 0.080 0.000 0.890 117 E CA -0.534 55.944 56.400 0.130 0.000 0.754 117 E CB 2.853 32.623 29.700 0.116 0.000 1.207 117 E HN 0.685 nan 8.360 nan 0.000 0.426 118 M N 3.696 123.384 119.600 0.147 0.000 2.300 118 M HA 0.357 4.837 4.480 -0.000 0.000 0.348 118 M C -1.440 175.005 176.300 0.242 0.000 1.151 118 M CA -0.381 55.012 55.300 0.155 0.000 1.046 118 M CB 0.956 33.698 32.600 0.237 0.000 1.647 118 M HN 0.620 nan 8.290 nan 0.000 0.451 119 H N 5.333 124.469 119.070 0.109 0.000 2.587 119 H HA 0.442 4.998 4.556 -0.000 0.000 0.325 119 H C -1.008 174.289 175.328 -0.053 0.000 1.012 119 H CA -0.785 55.285 56.048 0.037 0.000 1.213 119 H CB 1.214 30.899 29.762 -0.128 0.000 1.431 119 H HN 0.580 nan 8.280 nan 0.000 0.492 120 I N 4.629 125.352 120.570 0.255 0.000 2.297 120 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 120 I C -0.272 175.926 176.117 0.136 0.000 1.033 120 I CA -0.759 60.637 61.300 0.160 0.000 1.253 120 I CB 1.155 39.355 38.000 0.333 0.000 1.396 120 I HN 0.269 nan 8.210 nan 0.000 0.476 121 V N 6.414 126.318 119.914 -0.016 0.000 2.364 121 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 121 V C -0.315 175.741 176.094 -0.063 0.000 1.036 121 V CA -0.459 61.852 62.300 0.018 0.000 0.880 121 V CB 0.608 32.465 31.823 0.057 0.000 0.991 121 V HN 0.612 nan 8.190 nan 0.000 0.460 122 H N 2.062 121.161 119.070 0.048 0.000 2.771 122 H HA 0.723 5.279 4.556 -0.000 0.000 0.367 122 H C -0.475 174.967 175.328 0.190 0.000 1.172 122 H CA -0.737 55.392 56.048 0.135 0.000 1.186 122 H CB 1.829 31.706 29.762 0.191 0.000 1.790 122 H HN 0.681 nan 8.280 nan 0.000 0.556 123 E N 0.936 121.326 120.200 0.317 0.000 2.293 123 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 123 E C -0.933 175.642 176.600 -0.043 0.000 0.879 123 E CA -1.061 55.449 56.400 0.183 0.000 0.756 123 E CB 1.718 31.461 29.700 0.071 0.000 1.208 123 E HN 0.470 nan 8.360 nan 0.000 0.428 124 K N 3.057 123.187 120.400 -0.450 0.000 2.484 124 K HA -0.056 4.264 4.320 -0.000 0.000 0.280 124 K C -0.283 176.055 176.600 -0.437 0.000 1.013 124 K CA 0.269 55.913 56.287 -1.072 0.000 1.029 124 K CB 0.567 32.552 32.500 -0.859 0.000 0.902 124 K HN 0.519 nan 8.250 nan 0.000 0.481 125 E N 4.399 124.394 120.200 -0.341 0.000 2.299 125 E HA -0.012 4.338 4.350 -0.000 0.000 0.272 125 E C -0.309 176.213 176.600 -0.131 0.000 1.043 125 E CA -0.071 56.241 56.400 -0.147 0.000 0.895 125 E CB 0.643 30.303 29.700 -0.066 0.000 1.011 125 E HN 0.396 nan 8.360 nan 0.000 0.432 138 E N 0.416 120.631 120.200 0.025 0.000 2.333 138 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 138 E C -0.161 176.454 176.600 0.025 0.000 1.007 138 E CA 1.505 57.923 56.400 0.029 0.000 0.845 138 E CB -0.201 29.520 29.700 0.035 0.000 0.766 138 E HN 0.423 nan 8.360 nan 0.000 0.507 139 D N -0.809 119.615 120.400 0.041 0.000 2.620 139 D HA -0.020 4.620 4.640 -0.000 0.000 0.260 139 D C 0.933 177.321 176.300 0.147 0.000 1.367 139 D CA -0.217 53.826 54.000 0.071 0.000 0.805 139 D CB -0.359 40.497 40.800 0.093 0.000 1.096 139 D HN 0.045 nan 8.370 nan 0.000 0.488 140 E N 0.092 120.337 120.200 0.074 0.000 2.130 140 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 140 E C -0.188 176.492 176.600 0.134 0.000 0.998 140 E CA 0.844 57.278 56.400 0.056 0.000 0.806 140 E CB 0.214 29.922 29.700 0.014 0.000 0.738 140 E HN 0.281 nan 8.360 nan 0.000 0.459 141 I N 0.269 120.904 120.570 0.108 0.000 2.404 141 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 141 I C -0.627 175.486 176.117 -0.007 0.000 0.992 141 I CA -0.343 61.007 61.300 0.084 0.000 1.149 141 I CB 1.937 39.917 38.000 -0.032 0.000 1.315 141 I HN -0.036 nan 8.210 nan 0.000 0.446 142 A N 6.555 129.364 122.820 -0.019 0.000 2.273 142 A HA 0.768 5.088 4.320 -0.000 0.000 0.315 142 A C -0.799 176.617 177.584 -0.279 0.000 1.256 142 A CA -0.537 51.291 52.037 -0.350 0.000 0.851 142 A CB 0.708 19.218 19.000 -0.817 0.000 1.172 142 A HN 0.424 nan 8.150 nan 0.000 0.508 143 V N 4.096 123.699 119.914 -0.519 0.000 2.427 143 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 143 V C -0.009 175.929 176.094 -0.259 0.000 1.034 143 V CA -0.381 61.652 62.300 -0.445 0.000 0.893 143 V CB 1.374 32.579 31.823 -1.030 0.000 0.982 143 V HN 0.754 nan 8.190 nan 0.000 0.452 144 L N 4.656 125.873 121.223 -0.010 0.000 2.257 144 L HA 0.687 5.027 4.340 -0.000 0.000 0.290 144 L C 0.370 177.310 176.870 0.116 0.000 1.044 144 L CA -0.235 54.614 54.840 0.014 0.000 0.810 144 L CB 1.259 43.431 42.059 0.188 0.000 1.193 144 L HN 0.751 nan 8.230 nan 0.000 0.425 145 A N 4.755 127.589 122.820 0.024 0.000 2.287 145 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 145 A C -1.062 176.494 177.584 -0.046 0.000 1.220 145 A CA -0.302 51.892 52.037 0.262 0.000 0.835 145 A CB 0.411 19.632 19.000 0.369 0.000 1.180 145 A HN 0.521 nan 8.150 nan 0.000 0.500 146 F N 1.825 121.942 119.950 0.279 0.000 2.507 146 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 146 F C -0.039 175.806 175.800 0.075 0.000 1.116 146 F CA -0.576 57.524 58.000 0.168 0.000 0.930 146 F CB 1.883 40.941 39.000 0.098 0.000 1.146 146 F HN 0.363 nan 8.300 nan 0.000 0.447 147 L N 3.533 124.832 121.223 0.127 0.000 2.334 147 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 147 L C -0.578 176.268 176.870 -0.040 0.000 1.075 147 L CA -0.942 53.850 54.840 -0.079 0.000 0.804 147 L CB 1.369 43.071 42.059 -0.596 0.000 1.174 147 L HN 0.308 nan 8.230 nan 0.000 0.438 148 V N 2.331 122.271 119.914 0.043 0.000 2.370 148 V HA 0.254 4.374 4.120 -0.000 0.000 0.283 148 V C -0.037 176.144 176.094 0.145 0.000 1.023 148 V CA -0.621 61.702 62.300 0.038 0.000 0.857 148 V CB 1.479 33.285 31.823 -0.029 0.000 0.985 148 V HN 0.839 nan 8.190 nan 0.000 0.443 149 E N 5.326 125.600 120.200 0.123 0.000 2.179 149 E HA 0.761 5.111 4.350 -0.000 0.000 0.275 149 E C 0.473 177.109 176.600 0.059 0.000 0.945 149 E CA -0.020 56.498 56.400 0.197 0.000 0.792 149 E CB 1.847 31.720 29.700 0.289 0.000 1.125 149 E HN 0.951 nan 8.360 nan 0.000 0.397 150 A N 2.879 125.722 122.820 0.039 0.000 5.156 150 A HA -0.386 3.934 4.320 -0.000 0.000 0.999 150 A C 1.787 179.332 177.584 -0.064 0.000 1.746 150 A CA 2.240 54.266 52.037 -0.019 0.000 3.347 150 A CB -2.181 16.814 19.000 -0.008 0.000 1.705 150 A HN 1.402 nan 8.150 nan 0.000 1.026 151 T N -3.055 111.398 114.554 -0.168 0.000 2.701 151 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 151 T C 0.792 175.374 174.700 -0.197 0.000 1.032 151 T CA 2.669 64.681 62.100 -0.147 0.000 1.158 151 T CB -0.403 68.437 68.868 -0.046 0.000 0.854 151 T HN 1.016 nan 8.240 nan 0.000 0.463 152 Q N -1.459 118.271 119.800 -0.118 0.000 2.832 152 Q HA 0.650 4.990 4.340 -0.000 0.000 0.331 152 Q C -1.633 174.493 176.000 0.210 0.000 0.833 152 Q CA -0.981 54.912 55.803 0.151 0.000 0.794 152 Q CB 2.094 30.898 28.738 0.110 0.000 1.387 152 Q HN 0.075 nan 8.270 nan 0.000 0.508 153 V N 2.433 122.473 119.914 0.209 0.000 2.455 153 V HA 0.179 4.299 4.120 -0.000 0.000 0.273 153 V C -0.328 175.816 176.094 0.084 0.000 1.045 153 V CA -0.451 61.928 62.300 0.133 0.000 0.976 153 V CB 0.745 32.605 31.823 0.060 0.000 0.993 153 V HN 0.555 nan 8.190 nan 0.000 0.475 154 N N 3.878 122.623 118.700 0.076 0.000 2.415 154 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 154 N C 0.972 176.550 175.510 0.112 0.000 1.078 154 N CA -0.191 52.907 53.050 0.080 0.000 0.942 154 N CB 1.409 39.935 38.487 0.065 0.000 1.140 154 N HN 0.704 nan 8.380 nan 0.000 0.501 155 E N 3.344 123.592 120.200 0.081 0.000 2.118 155 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 155 E C 1.630 178.278 176.600 0.081 0.000 0.992 155 E CA 1.765 58.206 56.400 0.067 0.000 0.804 155 E CB -0.608 29.116 29.700 0.040 0.000 0.741 155 E HN 0.792 nan 8.360 nan 0.000 0.458 156 G N -1.027 107.827 108.800 0.090 0.000 2.450 156 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 156 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 156 G C 1.356 176.273 174.900 0.028 0.000 1.130 156 G CA 0.660 45.790 45.100 0.050 0.000 0.760 156 G HN 0.331 nan 8.290 nan 0.000 0.557 157 F N 0.483 120.425 119.950 -0.014 0.000 2.710 157 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 157 F C 2.757 178.552 175.800 -0.008 0.000 1.137 157 F CA 0.488 58.484 58.000 -0.007 0.000 1.444 157 F CB 0.327 39.332 39.000 0.008 0.000 1.111 157 F HN 0.060 nan 8.300 nan 0.000 0.580 158 Q N 0.207 120.086 119.800 0.132 0.000 2.124 158 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 158 Q C -0.507 175.501 176.000 0.014 0.000 0.977 158 Q CA 1.369 57.212 55.803 0.066 0.000 0.850 158 Q CB -1.759 27.000 28.738 0.036 0.000 0.901 158 Q HN 0.308 nan 8.270 nan 0.000 0.429 159 P HA -0.150 nan 4.420 nan 0.000 0.215 159 P C 1.565 178.844 177.300 -0.034 0.000 1.153 159 P CA 0.851 63.938 63.100 -0.021 0.000 0.853 159 P CB -0.105 31.585 31.700 -0.018 0.000 0.788 160 L N -0.755 120.437 121.223 -0.052 0.000 2.056 160 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 160 L C 2.176 178.990 176.870 -0.093 0.000 1.078 160 L CA 1.768 56.571 54.840 -0.062 0.000 0.749 160 L CB -1.139 40.869 42.059 -0.085 0.000 0.901 160 L HN -0.203 nan 8.230 nan 0.000 0.433 161 V N -0.333 119.553 119.914 -0.046 0.000 2.427 161 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 161 V C 2.417 178.412 176.094 -0.165 0.000 1.051 161 V CA 1.820 64.027 62.300 -0.154 0.000 1.048 161 V CB -0.501 31.302 31.823 -0.034 0.000 0.666 161 V HN 0.501 nan 8.190 nan 0.000 0.456 162 E N -0.012 120.133 120.200 -0.093 0.000 2.274 162 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 162 E C 2.222 178.769 176.600 -0.088 0.000 0.996 162 E CA 0.939 57.289 56.400 -0.083 0.000 0.840 162 E CB -0.210 29.459 29.700 -0.051 0.000 0.772 162 E HN 0.605 nan 8.360 nan 0.000 0.491 163 A N 0.873 123.638 122.820 -0.092 0.000 2.014 163 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 163 A C 2.066 179.588 177.584 -0.102 0.000 1.163 163 A CA 0.642 52.633 52.037 -0.077 0.000 0.652 163 A CB -0.381 18.586 19.000 -0.055 0.000 0.808 163 A HN 0.143 nan 8.150 nan 0.000 0.449 164 L N -0.627 120.491 121.223 -0.174 0.000 2.083 164 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 164 L C 2.659 179.449 176.870 -0.133 0.000 1.083 164 L CA 1.349 56.058 54.840 -0.218 0.000 0.752 164 L CB -0.510 41.302 42.059 -0.411 0.000 0.899 164 L HN 0.292 nan 8.230 nan 0.000 0.433 165 S N 0.060 115.693 115.700 -0.111 0.000 2.440 165 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 165 S C 1.454 176.033 174.600 -0.034 0.000 1.010 165 S CA 1.035 59.198 58.200 -0.062 0.000 0.972 165 S CB -0.255 62.912 63.200 -0.054 0.000 0.774 165 S HN 0.463 nan 8.310 nan 0.000 0.501 166 N N 1.079 119.756 118.700 -0.038 0.000 2.280 166 N HA 0.180 4.920 4.740 -0.000 0.000 0.192 166 N C 0.490 175.995 175.510 -0.009 0.000 1.109 166 N CA 0.292 53.330 53.050 -0.020 0.000 0.855 166 N CB 0.260 38.735 38.487 -0.021 0.000 0.974 166 N HN 0.579 nan 8.380 nan 0.000 0.482 167 I N -2.658 117.906 120.570 -0.010 0.000 2.979 167 I HA 0.375 4.545 4.170 -0.000 0.000 0.337 167 I C -2.009 174.126 176.117 0.030 0.000 1.453 167 I CA -1.428 59.877 61.300 0.008 0.000 0.891 167 I CB 1.444 39.447 38.000 0.005 0.000 1.887 167 I HN -0.293 nan 8.210 nan 0.000 0.546 168 P HA -0.071 nan 4.420 nan 0.000 0.221 168 P C 0.239 177.645 177.300 0.176 0.000 1.150 168 P CA 1.292 64.474 63.100 0.136 0.000 0.800 168 P CB 0.307 32.103 31.700 0.159 0.000 0.787 169 K N -0.225 120.233 120.400 0.097 0.000 2.238 169 K HA 0.516 4.836 4.320 -0.000 0.000 0.239 169 K C -2.610 174.022 176.600 0.053 0.000 0.987 169 K CA -2.807 53.528 56.287 0.081 0.000 0.857 169 K CB 0.420 32.939 32.500 0.032 0.000 1.154 169 K HN -0.160 nan 8.250 nan 0.000 0.439 170 P HA -0.021 nan 4.420 nan 0.000 0.270 170 P C -0.816 176.489 177.300 0.008 0.000 1.223 170 P CA 0.220 63.327 63.100 0.011 0.000 0.785 170 P CB 0.268 31.956 31.700 -0.020 0.000 0.923 171 E N -1.935 118.270 120.200 0.008 0.000 2.791 171 E HA -0.213 4.137 4.350 -0.000 0.000 0.271 171 E C -0.335 176.275 176.600 0.017 0.000 1.044 171 E CA 0.456 56.864 56.400 0.013 0.000 0.814 171 E CB -1.605 28.098 29.700 0.006 0.000 1.400 171 E HN 0.485 nan 8.360 nan 0.000 0.423 172 M N 0.397 120.011 119.600 0.022 0.000 2.528 172 M HA 0.444 4.924 4.480 -0.000 0.000 0.321 172 M C 0.130 176.445 176.300 0.025 0.000 1.153 172 M CA -0.536 54.776 55.300 0.021 0.000 0.951 172 M CB 2.103 34.715 32.600 0.020 0.000 1.705 172 M HN 0.106 nan 8.290 nan 0.000 0.451 173 S N 0.636 116.349 115.700 0.022 0.000 2.661 173 S HA 0.890 5.360 4.470 -0.000 0.000 0.285 173 S C -0.791 173.820 174.600 0.018 0.000 1.138 173 S CA -0.643 57.573 58.200 0.026 0.000 0.855 173 S CB 2.656 65.874 63.200 0.031 0.000 1.136 173 S HN 0.800 nan 8.310 nan 0.000 0.484 174 T N -0.102 114.464 114.554 0.020 0.000 2.739 174 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 174 T C -1.545 173.168 174.700 0.022 0.000 1.389 174 T CA -0.371 61.737 62.100 0.013 0.000 1.001 174 T CB 1.567 70.435 68.868 0.000 0.000 1.436 174 T HN 0.792 nan 8.240 nan 0.000 0.500 175 T N 2.951 117.514 114.554 0.015 0.000 2.794 175 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 175 T C 0.137 174.846 174.700 0.016 0.000 0.987 175 T CA -0.463 61.650 62.100 0.021 0.000 0.993 175 T CB 0.712 69.581 68.868 0.002 0.000 0.939 175 T HN 0.482 nan 8.240 nan 0.000 0.449 176 M N 2.409 122.033 119.600 0.039 0.000 2.255 176 M HA 0.492 4.972 4.480 -0.000 0.000 0.336 176 M C 0.915 177.215 176.300 -0.001 0.000 1.135 176 M CA -0.676 54.640 55.300 0.027 0.000 1.145 176 M CB 0.564 33.208 32.600 0.072 0.000 1.473 176 M HN 0.692 nan 8.290 nan 0.000 0.462 177 A N 1.695 124.507 122.820 -0.012 0.000 2.536 177 A HA 0.036 4.356 4.320 -0.000 0.000 0.234 177 A C 0.242 177.806 177.584 -0.033 0.000 1.076 177 A CA -0.256 51.765 52.037 -0.026 0.000 0.769 177 A CB 0.050 19.036 19.000 -0.023 0.000 1.020 177 A HN 0.751 nan 8.150 nan 0.000 0.508 178 E N 0.454 120.623 120.200 -0.053 0.000 2.608 178 E HA 0.179 4.529 4.350 -0.000 0.000 0.259 178 E C 0.264 176.837 176.600 -0.044 0.000 0.951 178 E CA 1.336 57.692 56.400 -0.074 0.000 0.945 178 E CB 0.143 29.801 29.700 -0.071 0.000 0.916 178 E HN 0.825 nan 8.360 nan 0.000 0.477 179 S N 0.637 116.312 115.700 -0.043 0.000 2.578 179 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 179 S C -0.625 174.023 174.600 0.082 0.000 1.145 179 S CA -0.862 57.350 58.200 0.020 0.000 0.835 179 S CB 1.410 64.640 63.200 0.051 0.000 1.104 179 S HN 0.417 nan 8.310 nan 0.000 0.458 180 S N 0.877 116.625 115.700 0.079 0.000 2.664 180 S HA 0.656 5.126 4.470 -0.000 0.000 0.304 180 S C 0.961 175.602 174.600 0.068 0.000 1.099 180 S CA -1.166 57.110 58.200 0.127 0.000 1.003 180 S CB 0.669 63.900 63.200 0.052 0.000 1.092 180 S HN 0.733 nan 8.310 nan 0.000 0.525 181 L N 0.302 121.532 121.223 0.012 0.000 2.083 181 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 181 L C 2.013 178.788 176.870 -0.157 0.000 1.083 181 L CA 0.663 55.380 54.840 -0.206 0.000 0.752 181 L CB -0.581 41.160 42.059 -0.530 0.000 0.899 181 L HN 0.552 nan 8.230 nan 0.000 0.433 182 L N -0.217 120.966 121.223 -0.067 0.000 2.201 182 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 182 L C 2.111 178.906 176.870 -0.126 0.000 1.105 182 L CA 1.566 56.341 54.840 -0.109 0.000 0.775 182 L CB -1.089 40.925 42.059 -0.074 0.000 0.913 182 L HN 0.241 nan 8.230 nan 0.000 0.440 183 D N -0.532 119.808 120.400 -0.100 0.000 2.182 183 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 183 D C 2.155 178.375 176.300 -0.134 0.000 0.986 183 D CA 1.146 55.090 54.000 -0.092 0.000 0.847 183 D CB 0.093 40.844 40.800 -0.080 0.000 0.942 183 D HN 0.328 nan 8.370 nan 0.000 0.467 184 L N -0.279 120.792 121.223 -0.253 0.000 2.529 184 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 184 L C 0.881 177.658 176.870 -0.155 0.000 1.113 184 L CA 0.083 54.697 54.840 -0.376 0.000 0.861 184 L CB 0.158 41.828 42.059 -0.650 0.000 1.012 184 L HN -0.107 nan 8.230 nan 0.000 0.461 185 L N -0.870 120.201 121.223 -0.254 0.000 2.322 185 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 185 L C -1.712 175.023 176.870 -0.225 0.000 1.012 185 L CA -1.925 52.666 54.840 -0.416 0.000 0.815 185 L CB 1.113 42.812 42.059 -0.601 0.000 1.295 185 L HN -0.219 nan 8.230 nan 0.000 0.438 186 P HA -0.047 nan 4.420 nan 0.000 0.239 186 P C 0.524 177.764 177.300 -0.100 0.000 1.302 186 P CA 0.137 63.192 63.100 -0.076 0.000 0.676 186 P CB 0.168 31.867 31.700 -0.002 0.000 1.093 187 E N -0.995 119.226 120.200 0.035 0.000 3.578 187 E HA -0.310 4.040 4.350 -0.000 0.000 0.244 187 E C 0.074 176.721 176.600 0.079 0.000 0.965 187 E CA 1.686 58.119 56.400 0.055 0.000 1.198 187 E CB -1.024 28.703 29.700 0.046 0.000 1.408 187 E HN 0.447 nan 8.360 nan 0.000 0.352 188 K N 0.615 121.062 120.400 0.078 0.000 2.307 188 K HA 0.298 4.618 4.320 -0.000 0.000 0.240 188 K C 0.302 177.006 176.600 0.173 0.000 1.214 188 K CA 0.015 56.373 56.287 0.118 0.000 1.149 188 K CB 0.546 33.103 32.500 0.094 0.000 1.668 188 K HN 0.073 nan 8.250 nan 0.000 0.314 189 R N -0.302 120.346 120.500 0.247 0.000 3.928 189 R HA -0.210 4.130 4.340 -0.000 0.000 0.417 189 R C -0.560 175.683 176.300 -0.094 0.000 0.647 189 R CA 1.590 57.737 56.100 0.079 0.000 1.610 189 R CB -1.422 28.790 30.300 -0.146 0.000 2.164 189 R HN 0.594 nan 8.270 nan 0.000 0.406 190 H N -0.472 118.661 119.070 0.105 0.000 2.519 190 H HA 0.516 5.072 4.556 -0.000 0.000 0.316 190 H C -0.655 174.606 175.328 -0.112 0.000 1.065 190 H CA 0.193 56.160 56.048 -0.134 0.000 1.264 190 H CB 0.774 30.465 29.762 -0.119 0.000 1.413 190 H HN 0.240 nan 8.280 nan 0.000 0.465 191 Y N 0.810 120.899 120.300 -0.353 0.000 2.624 191 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 191 Y C -2.034 173.450 175.900 -0.694 0.000 1.155 191 Y CA -1.699 56.082 58.100 -0.533 0.000 1.046 191 Y CB 0.623 38.710 38.460 -0.620 0.000 1.316 191 Y HN 0.263 nan 8.280 nan 0.000 0.457 192 F N 1.422 121.396 119.950 0.039 0.000 2.483 192 F HA 0.843 5.370 4.527 -0.000 0.000 0.329 192 F C 0.015 175.892 175.800 0.128 0.000 1.064 192 F CA -0.743 57.281 58.000 0.040 0.000 0.986 192 F CB 1.892 40.906 39.000 0.023 0.000 1.218 192 F HN 0.552 nan 8.300 nan 0.000 0.484 193 R N 2.104 122.797 120.500 0.322 0.000 2.510 193 R HA 0.511 4.851 4.340 -0.000 0.000 0.287 193 R C -2.162 174.322 176.300 0.307 0.000 1.084 193 R CA -0.920 55.328 56.100 0.246 0.000 0.934 193 R CB 0.682 31.093 30.300 0.185 0.000 1.201 193 R HN 0.668 nan 8.270 nan 0.000 0.431 194 Y N 1.437 121.826 120.300 0.149 0.000 2.670 194 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 194 Y C -1.846 174.168 175.900 0.190 0.000 1.185 194 Y CA -1.420 56.761 58.100 0.135 0.000 1.053 194 Y CB 1.330 39.852 38.460 0.104 0.000 1.298 194 Y HN 0.355 nan 8.280 nan 0.000 0.459 195 L N 2.190 123.505 121.223 0.154 0.000 2.309 195 L HA 0.862 5.202 4.340 -0.000 0.000 0.282 195 L C 0.316 177.309 176.870 0.205 0.000 1.036 195 L CA -0.078 54.816 54.840 0.090 0.000 0.806 195 L CB 1.307 43.429 42.059 0.106 0.000 1.220 195 L HN 1.105 nan 8.230 nan 0.000 0.429 196 G N 1.239 110.162 108.800 0.205 0.000 2.604 196 G HA2 0.450 4.410 3.960 -0.000 0.000 0.242 196 G HA3 0.450 4.410 3.960 -0.000 0.000 0.242 196 G C -1.412 173.679 174.900 0.318 0.000 1.208 196 G CA 0.183 45.484 45.100 0.335 0.000 0.912 196 G HN 0.593 nan 8.290 nan 0.000 0.502 197 S N -1.154 114.804 115.700 0.431 0.000 2.677 197 S HA 0.775 5.245 4.470 -0.000 0.000 0.304 197 S C -0.184 174.649 174.600 0.388 0.000 1.108 197 S CA -0.732 57.644 58.200 0.293 0.000 0.944 197 S CB 1.377 64.696 63.200 0.199 0.000 1.127 197 S HN 0.678 nan 8.310 nan 0.000 0.511 198 L N 1.505 122.850 121.223 0.203 0.000 2.461 198 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 198 L C 1.591 178.604 176.870 0.238 0.000 1.197 198 L CA 0.014 54.970 54.840 0.192 0.000 0.836 198 L CB 0.739 42.832 42.059 0.056 0.000 1.105 198 L HN 1.083 nan 8.230 nan 0.000 0.477 199 T N -3.349 111.384 114.554 0.299 0.000 3.163 199 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 199 T C 0.415 175.244 174.700 0.215 0.000 1.056 199 T CA -0.087 62.178 62.100 0.275 0.000 0.947 199 T CB -0.387 68.643 68.868 0.270 0.000 1.016 199 T HN 0.718 nan 8.240 nan 0.000 0.554 200 T N -1.050 113.468 114.554 -0.060 0.000 2.907 200 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 200 T C -3.410 170.805 174.700 -0.809 0.000 1.043 200 T CA -2.520 59.188 62.100 -0.654 0.000 1.003 200 T CB 1.646 70.158 68.868 -0.593 0.000 1.084 200 T HN -0.228 nan 8.240 nan 0.000 0.483 201 P HA 0.107 nan 4.420 nan 0.000 0.264 201 P C 0.968 177.906 177.300 -0.604 0.000 1.183 201 P CA -0.030 62.485 63.100 -0.976 0.000 0.763 201 P CB 0.243 31.109 31.700 -1.390 0.000 0.807 202 T N -1.426 112.937 114.554 -0.319 0.000 3.235 202 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 202 T C 0.437 175.051 174.700 -0.142 0.000 1.060 202 T CA -0.225 61.739 62.100 -0.227 0.000 0.949 202 T CB -1.403 67.388 68.868 -0.129 0.000 1.020 202 T HN 0.524 nan 8.240 nan 0.000 0.564 203 c N 1.814 120.326 118.600 -0.146 0.000 4.268 203 c HA -0.129 4.441 4.570 -0.000 0.000 0.299 203 c C 0.115 174.214 174.090 0.015 0.000 1.429 203 c CA -0.384 55.930 56.329 -0.024 0.000 2.018 203 c CB -3.009 39.524 42.510 0.038 0.000 1.277 203 c HN 0.625 nan 8.230 nan 0.000 0.767 204 D N 0.927 121.325 120.400 -0.003 0.000 2.443 204 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 204 D C 0.681 177.005 176.300 0.041 0.000 1.136 204 D CA 0.554 54.561 54.000 0.012 0.000 0.879 204 D CB 0.544 41.344 40.800 -0.001 0.000 1.195 204 D HN 0.548 nan 8.370 nan 0.000 0.443 205 E N 1.265 121.492 120.200 0.045 0.000 2.201 205 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 205 E C 0.331 176.959 176.600 0.047 0.000 1.228 205 E CA -0.156 56.283 56.400 0.066 0.000 1.305 205 E CB 0.187 29.927 29.700 0.067 0.000 1.381 205 E HN 0.362 nan 8.360 nan 0.000 0.475 206 K N -0.677 119.741 120.400 0.030 0.000 2.619 206 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 206 K C -0.318 176.266 176.600 -0.026 0.000 1.090 206 K CA -0.264 56.029 56.287 0.009 0.000 1.063 206 K CB 0.836 33.340 32.500 0.006 0.000 0.810 206 K HN -0.060 nan 8.250 nan 0.000 0.506 207 V N 1.563 121.445 119.914 -0.054 0.000 2.513 207 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 207 V C -0.527 175.434 176.094 -0.221 0.000 1.035 207 V CA -1.060 61.106 62.300 -0.223 0.000 0.889 207 V CB 1.965 33.510 31.823 -0.463 0.000 0.988 207 V HN 0.156 nan 8.190 nan 0.000 0.440 208 V N 5.683 125.434 119.914 -0.272 0.000 2.348 208 V HA 0.457 4.577 4.120 -0.000 0.000 0.270 208 V C -0.929 174.937 176.094 -0.380 0.000 1.037 208 V CA -0.410 61.748 62.300 -0.236 0.000 0.872 208 V CB 0.573 32.301 31.823 -0.158 0.000 1.002 208 V HN 0.871 nan 8.190 nan 0.000 0.464 209 W N 4.281 125.339 121.300 -0.402 0.000 2.365 209 W HA 0.595 5.255 4.660 -0.000 0.000 0.316 209 W C 0.358 176.685 176.519 -0.321 0.000 1.164 209 W CA -0.283 56.800 57.345 -0.436 0.000 1.204 209 W CB 1.762 30.741 29.460 -0.802 0.000 1.213 209 W HN 0.432 nan 8.180 nan 0.000 0.539 210 T N 2.793 117.339 114.554 -0.014 0.000 2.840 210 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 210 T C -1.036 173.536 174.700 -0.213 0.000 0.991 210 T CA -0.637 61.358 62.100 -0.174 0.000 0.964 210 T CB 1.146 69.746 68.868 -0.447 0.000 0.954 210 T HN 0.051 nan 8.240 nan 0.000 0.438 211 V N 4.548 124.372 119.914 -0.149 0.000 2.350 211 V HA 0.451 4.571 4.120 -0.000 0.000 0.285 211 V C -0.521 175.520 176.094 -0.088 0.000 1.014 211 V CA -0.913 61.325 62.300 -0.103 0.000 0.831 211 V CB 0.469 32.268 31.823 -0.041 0.000 1.000 211 V HN 0.790 nan 8.190 nan 0.000 0.433 212 F N 3.511 123.409 119.950 -0.088 0.000 2.471 212 F HA 0.329 4.856 4.527 -0.000 0.000 0.353 212 F C 1.574 177.437 175.800 0.106 0.000 1.113 212 F CA -0.017 57.978 58.000 -0.008 0.000 1.262 212 F CB 0.642 39.560 39.000 -0.136 0.000 1.146 212 F HN 0.448 nan 8.300 nan 0.000 0.578 213 R N 1.058 121.739 120.500 0.300 0.000 2.092 213 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 213 R C 0.246 176.663 176.300 0.196 0.000 1.119 213 R CA 0.979 57.247 56.100 0.280 0.000 0.970 213 R CB 0.021 30.429 30.300 0.180 0.000 0.864 213 R HN 0.681 nan 8.270 nan 0.000 0.440 214 E N 1.344 121.674 120.200 0.217 0.000 2.229 214 E HA 0.227 4.577 4.350 -0.000 0.000 0.283 214 E C -2.414 174.254 176.600 0.114 0.000 1.030 214 E CA -2.734 53.755 56.400 0.147 0.000 0.836 214 E CB 1.378 31.171 29.700 0.155 0.000 1.068 214 E HN 0.055 nan 8.360 nan 0.000 0.401 215 P HA 0.197 nan 4.420 nan 0.000 0.276 215 P C -0.597 176.728 177.300 0.042 0.000 1.244 215 P CA -0.242 62.849 63.100 -0.014 0.000 0.801 215 P CB 0.600 32.258 31.700 -0.071 0.000 1.006 216 I N 1.874 122.468 120.570 0.040 0.000 2.496 216 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 216 I C 0.804 176.906 176.117 -0.025 0.000 1.080 216 I CA -0.160 61.145 61.300 0.008 0.000 1.404 216 I CB 0.281 38.283 38.000 0.004 0.000 1.403 216 I HN 0.124 nan 8.210 nan 0.000 0.539 217 Q N 6.207 125.990 119.800 -0.029 0.000 2.278 217 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 217 Q C -1.028 174.910 176.000 -0.104 0.000 0.928 217 Q CA -0.708 55.072 55.803 -0.038 0.000 0.932 217 Q CB 2.345 31.077 28.738 -0.010 0.000 1.221 217 Q HN 0.367 nan 8.270 nan 0.000 0.434 218 L N 1.402 122.547 121.223 -0.129 0.000 2.409 218 L HA 0.296 4.636 4.340 -0.000 0.000 0.262 218 L C -0.295 176.535 176.870 -0.067 0.000 0.992 218 L CA -0.655 54.082 54.840 -0.171 0.000 0.817 218 L CB 1.586 43.434 42.059 -0.352 0.000 1.350 218 L HN 0.606 nan 8.230 nan 0.000 0.411 219 H N 3.247 122.265 119.070 -0.087 0.000 3.094 219 H HA 0.032 4.588 4.556 -0.000 0.000 0.320 219 H C 1.033 176.329 175.328 -0.052 0.000 1.000 219 H CA 0.969 56.986 56.048 -0.052 0.000 1.413 219 H CB 0.955 30.697 29.762 -0.034 0.000 1.405 219 H HN 0.515 nan 8.280 nan 0.000 0.586 220 R N 3.059 123.586 120.500 0.045 0.000 2.196 220 R HA -0.246 4.094 4.340 -0.000 0.000 0.259 220 R C 1.778 178.190 176.300 0.187 0.000 1.154 220 R CA 2.368 58.538 56.100 0.116 0.000 0.976 220 R CB -0.006 30.330 30.300 0.060 0.000 0.888 220 R HN 0.741 nan 8.270 nan 0.000 0.453 221 E N -0.037 120.377 120.200 0.358 0.000 2.285 221 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 221 E C 2.000 178.607 176.600 0.012 0.000 0.997 221 E CA 0.518 56.959 56.400 0.069 0.000 0.845 221 E CB 0.114 29.739 29.700 -0.126 0.000 0.782 221 E HN 0.452 nan 8.360 nan 0.000 0.491 222 Q N 0.306 120.134 119.800 0.048 0.000 2.123 222 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 222 Q C 2.147 178.199 176.000 0.087 0.000 0.966 222 Q CA 0.816 56.637 55.803 0.031 0.000 0.845 222 Q CB 0.083 28.834 28.738 0.021 0.000 0.907 222 Q HN 0.312 nan 8.270 nan 0.000 0.439 223 I N 0.394 120.988 120.570 0.040 0.000 2.252 223 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 223 I C 1.952 178.100 176.117 0.050 0.000 1.102 223 I CA 1.115 62.418 61.300 0.005 0.000 1.385 223 I CB -0.191 37.774 38.000 -0.058 0.000 1.064 223 I HN 0.171 nan 8.210 nan 0.000 0.414 224 L N 0.556 121.799 121.223 0.034 0.000 2.291 224 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 224 L C 2.789 179.650 176.870 -0.015 0.000 1.120 224 L CA 0.698 55.549 54.840 0.018 0.000 0.799 224 L CB -0.602 41.468 42.059 0.017 0.000 0.925 224 L HN 0.227 nan 8.230 nan 0.000 0.446 225 A N 0.097 122.894 122.820 -0.037 0.000 1.986 225 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 225 A C 1.748 179.172 177.584 -0.266 0.000 1.171 225 A CA 1.360 53.308 52.037 -0.148 0.000 0.640 225 A CB -0.839 18.041 19.000 -0.199 0.000 0.811 225 A HN 0.368 nan 8.150 nan 0.000 0.451 226 F N 0.502 120.219 119.950 -0.387 0.000 2.754 226 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 226 F C 1.733 177.346 175.800 -0.311 0.000 1.234 226 F CA 0.985 58.613 58.000 -0.620 0.000 1.460 226 F CB -0.861 37.224 39.000 -1.525 0.000 1.120 226 F HN 0.381 nan 8.300 nan 0.000 0.592 227 Q N -0.405 119.346 119.800 -0.082 0.000 2.193 227 Q HA -0.435 3.905 4.340 -0.000 0.000 0.205 227 Q C 1.742 177.661 176.000 -0.134 0.000 1.599 227 Q CA 2.591 58.337 55.803 -0.094 0.000 1.135 227 Q CB -0.677 28.025 28.738 -0.061 0.000 1.166 227 Q HN 0.487 nan 8.270 nan 0.000 0.553 228 K N -0.586 119.718 120.400 -0.161 0.000 2.334 228 K HA 0.213 4.533 4.320 -0.000 0.000 0.195 228 K C 0.274 176.801 176.600 -0.121 0.000 1.045 228 K CA 0.130 56.345 56.287 -0.121 0.000 1.004 228 K CB 0.528 32.934 32.500 -0.155 0.000 0.837 228 K HN 0.092 nan 8.250 nan 0.000 0.510 229 L N 0.604 121.696 121.223 -0.218 0.000 2.334 229 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 229 L C -0.903 175.735 176.870 -0.388 0.000 1.020 229 L CA -1.140 53.619 54.840 -0.135 0.000 0.812 229 L CB 0.957 43.014 42.059 -0.004 0.000 1.264 229 L HN -0.096 nan 8.230 nan 0.000 0.439 230 Y N -0.732 119.577 120.300 0.015 0.000 2.512 230 Y HA 0.268 4.818 4.550 -0.000 0.000 0.348 230 Y C 0.008 175.917 175.900 0.015 0.000 0.990 230 Y CA -0.557 57.562 58.100 0.030 0.000 1.033 230 Y CB 1.550 40.040 38.460 0.050 0.000 1.259 230 Y HN 0.306 nan 8.280 nan 0.000 0.461 231 Y N 0.371 120.772 120.300 0.168 0.000 2.373 231 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 231 Y C 0.516 176.437 175.900 0.035 0.000 1.129 231 Y CA 0.951 59.092 58.100 0.068 0.000 1.226 231 Y CB 0.234 38.725 38.460 0.052 0.000 1.000 231 Y HN 0.554 nan 8.280 nan 0.000 0.549 232 D N -1.468 119.081 120.400 0.247 0.000 2.490 232 D HA 0.275 4.915 4.640 -0.000 0.000 0.232 232 D C -0.830 175.512 176.300 0.070 0.000 1.053 232 D CA -0.840 53.232 54.000 0.120 0.000 0.914 232 D CB 1.695 42.552 40.800 0.095 0.000 1.431 232 D HN -0.102 nan 8.370 nan 0.000 0.483 237 Q N 0.161 119.841 119.800 -0.201 0.000 2.452 237 Q HA -0.224 4.116 4.340 -0.000 0.000 0.318 237 Q C 0.530 176.387 176.000 -0.238 0.000 1.386 237 Q CA 1.158 56.624 55.803 -0.562 0.000 0.872 237 Q CB -1.819 26.314 28.738 -1.008 0.000 1.151 237 Q HN 0.539 nan 8.270 nan 0.000 0.417 238 T N -5.469 109.110 114.554 0.043 0.000 2.990 238 T HA 0.303 4.653 4.350 -0.000 0.000 0.249 238 T C 0.547 175.389 174.700 0.237 0.000 1.039 238 T CA 0.457 62.628 62.100 0.118 0.000 1.036 238 T CB 0.709 69.616 68.868 0.066 0.000 0.994 238 T HN 0.090 nan 8.240 nan 0.000 0.489 239 V N 2.648 122.763 119.914 0.336 0.000 2.349 239 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 239 V C -0.081 176.237 176.094 0.373 0.000 1.014 239 V CA -1.052 61.445 62.300 0.328 0.000 0.826 239 V CB 1.155 33.139 31.823 0.268 0.000 1.009 239 V HN 0.344 nan 8.190 nan 0.000 0.431 240 S N 5.162 120.963 115.700 0.169 0.000 2.558 240 S HA 0.179 4.649 4.470 -0.000 0.000 0.288 240 S C 0.125 174.710 174.600 -0.026 0.000 1.318 240 S CA 0.019 58.128 58.200 -0.151 0.000 1.056 240 S CB 0.316 63.422 63.200 -0.156 0.000 0.853 240 S HN 0.777 nan 8.310 nan 0.000 0.505 241 M N 4.712 124.184 119.600 -0.214 0.000 2.156 241 M HA 0.219 4.699 4.480 -0.000 0.000 0.345 241 M C -0.275 175.980 176.300 -0.075 0.000 1.398 241 M CA 0.256 55.259 55.300 -0.495 0.000 1.148 241 M CB -0.440 31.936 32.600 -0.374 0.000 1.663 241 M HN 0.752 nan 8.290 nan 0.000 0.464 242 K N 2.842 123.161 120.400 -0.135 0.000 2.615 242 K HA 0.334 4.654 4.320 -0.000 0.000 0.291 242 K C -1.037 175.483 176.600 -0.133 0.000 1.017 242 K CA -0.894 55.315 56.287 -0.129 0.000 0.882 242 K CB 0.840 33.403 32.500 0.104 0.000 1.522 242 K HN 0.520 nan 8.250 nan 0.000 0.412 243 D N 1.111 121.375 120.400 -0.226 0.000 2.751 243 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 243 D C -0.723 175.395 176.300 -0.302 0.000 1.149 243 D CA 1.247 55.144 54.000 -0.172 0.000 0.682 243 D CB -1.162 39.619 40.800 -0.032 0.000 1.068 243 D HN 0.709 nan 8.370 nan 0.000 0.429 244 N N -0.258 118.088 118.700 -0.589 0.000 3.254 244 N HA 0.192 4.932 4.740 -0.000 0.000 0.308 244 N C -0.514 174.412 175.510 -0.974 0.000 1.281 244 N CA -0.158 52.204 53.050 -1.147 0.000 1.212 244 N CB 0.576 38.587 38.487 -0.793 0.000 1.478 244 N HN 0.018 nan 8.380 nan 0.000 0.548 245 V N 0.664 120.205 119.914 -0.622 0.000 2.531 245 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 245 V C 0.259 176.439 176.094 0.144 0.000 1.034 245 V CA -0.998 61.243 62.300 -0.099 0.000 0.865 245 V CB 2.020 33.811 31.823 -0.053 0.000 0.995 245 V HN 0.448 nan 8.190 nan 0.000 0.424 246 R N 6.359 126.998 120.500 0.233 0.000 2.357 246 R HA 0.421 4.761 4.340 -0.000 0.000 0.296 246 R C -2.299 174.008 176.300 0.012 0.000 1.052 246 R CA -1.537 54.669 56.100 0.176 0.000 0.988 246 R CB 1.367 31.794 30.300 0.213 0.000 1.025 246 R HN 0.457 nan 8.270 nan 0.000 0.469 247 P HA -0.060 nan 4.420 nan 0.000 0.269 247 P C -0.295 176.958 177.300 -0.078 0.000 1.217 247 P CA 0.072 63.138 63.100 -0.056 0.000 0.783 247 P CB 0.531 32.178 31.700 -0.089 0.000 0.898 248 L N 1.690 122.875 121.223 -0.063 0.000 2.490 248 L HA 0.000 4.340 4.340 -0.000 0.000 0.274 248 L C 1.318 178.124 176.870 -0.107 0.000 1.201 248 L CA 0.378 55.156 54.840 -0.104 0.000 0.869 248 L CB -0.167 41.844 42.059 -0.079 0.000 1.123 248 L HN 0.333 nan 8.230 nan 0.000 0.484 249 Q N 2.316 122.038 119.800 -0.129 0.000 2.240 249 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 249 Q C -0.712 175.230 176.000 -0.097 0.000 1.018 249 Q CA -0.842 54.903 55.803 -0.096 0.000 0.898 249 Q CB 1.521 30.214 28.738 -0.076 0.000 1.301 249 Q HN 0.424 nan 8.270 nan 0.000 0.469 250 Q N 1.366 121.124 119.800 -0.070 0.000 2.267 250 Q HA 0.075 4.415 4.340 -0.000 0.000 0.255 250 Q C 0.982 176.941 176.000 -0.068 0.000 0.923 250 Q CA -0.166 55.598 55.803 -0.066 0.000 0.925 250 Q CB 1.370 30.082 28.738 -0.043 0.000 1.195 250 Q HN 0.500 nan 8.270 nan 0.000 0.417 251 L N 3.595 124.764 121.223 -0.089 0.000 2.043 251 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 251 L C 1.112 177.960 176.870 -0.036 0.000 1.075 251 L CA 2.633 57.421 54.840 -0.088 0.000 0.752 251 L CB -0.805 41.189 42.059 -0.108 0.000 0.891 251 L HN 1.015 nan 8.230 nan 0.000 0.432 252 G N -1.423 107.359 108.800 -0.029 0.000 2.547 252 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.271 252 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.271 252 G C 0.585 175.483 174.900 -0.004 0.000 1.209 252 G CA 0.406 45.500 45.100 -0.010 0.000 0.959 252 G HN 0.382 nan 8.290 nan 0.000 0.563 253 Q N 0.797 120.602 119.800 0.008 0.000 2.444 253 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 253 Q C 1.462 177.474 176.000 0.020 0.000 0.948 253 Q CA 0.294 56.104 55.803 0.012 0.000 0.946 253 Q CB 0.186 28.932 28.738 0.014 0.000 1.027 253 Q HN 0.458 nan 8.270 nan 0.000 0.513 254 R N 1.054 121.571 120.500 0.028 0.000 2.615 254 R HA 0.163 4.503 4.340 -0.000 0.000 0.270 254 R C 0.450 176.771 176.300 0.035 0.000 1.081 254 R CA 0.260 56.390 56.100 0.049 0.000 1.154 254 R CB 0.531 30.880 30.300 0.082 0.000 1.063 254 R HN -0.002 nan 8.270 nan 0.000 0.519 255 T N -2.273 112.315 114.554 0.056 0.000 2.918 255 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 255 T C -0.222 174.527 174.700 0.083 0.000 1.026 255 T CA -0.871 61.257 62.100 0.047 0.000 1.031 255 T CB 1.582 70.475 68.868 0.041 0.000 1.046 255 T HN 0.160 nan 8.240 nan 0.000 0.479 256 V N 3.653 123.603 119.914 0.061 0.000 2.435 256 V HA 0.598 4.718 4.120 -0.000 0.000 0.290 256 V C 0.264 176.426 176.094 0.114 0.000 1.030 256 V CA -0.897 61.469 62.300 0.109 0.000 0.881 256 V CB 0.795 32.639 31.823 0.036 0.000 0.983 256 V HN 0.995 nan 8.190 nan 0.000 0.445 257 I N 2.370 123.023 120.570 0.137 0.000 3.067 257 I HA 0.884 5.054 4.170 -0.000 0.000 0.312 257 I C -0.574 175.589 176.117 0.077 0.000 1.073 257 I CA -0.957 60.395 61.300 0.087 0.000 1.016 257 I CB 2.305 40.330 38.000 0.042 0.000 1.227 257 I HN 0.723 nan 8.210 nan 0.000 0.456 258 K N 1.198 121.577 120.400 -0.035 0.000 2.509 258 K HA 0.612 4.932 4.320 -0.000 0.000 0.266 258 K C -0.764 175.629 176.600 -0.346 0.000 0.987 258 K CA -0.640 55.511 56.287 -0.226 0.000 0.868 258 K CB 1.846 34.199 32.500 -0.245 0.000 1.421 258 K HN 0.847 nan 8.250 nan 0.000 0.444 259 S N 0.000 115.324 115.700 -0.627 0.000 2.498 259 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 259 S CA 0.000 57.829 58.200 -0.618 0.000 1.107 259 S CB 0.000 62.537 63.200 -1.105 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517