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 2fbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPEFQV DXTFDVDTAN NYLIISEDLR SFRSGDLSQN RKEQAERFDT DATA SEQUENCE ALCVLGTPRF TSGRHYWEVD VGTSQVWDVG VCKESVNRQG KIELSSEHGF DATA SEQUENCE LTVGCREGKV FAASTVPXTP LWVSPQLHRV GIFLDVGXRS IAFYNVSDGC DATA SEQUENCE HIYTFIEIPV CEPWRPFFAH KRGSQDDQSI LSICSVIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.127 45.100 0.044 0.000 0.502 2 P HA 0.173 nan 4.420 nan 0.000 0.249 2 P C 0.557 177.714 177.300 -0.239 0.000 1.229 2 P CA -0.101 62.923 63.100 -0.127 0.000 0.788 2 P CB 0.373 32.003 31.700 -0.117 0.000 1.072 3 L N 1.569 122.595 121.223 -0.329 0.000 2.600 3 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 3 L C 1.463 178.193 176.870 -0.232 0.000 1.139 3 L CA 0.488 55.054 54.840 -0.456 0.000 0.933 3 L CB 0.141 41.750 42.059 -0.750 0.000 1.266 3 L HN 0.013 nan 8.230 nan 0.000 0.471 4 G N 3.247 111.930 108.800 -0.194 0.000 2.443 4 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 4 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 4 G C 0.683 175.552 174.900 -0.052 0.000 1.131 4 G CA 0.099 45.135 45.100 -0.107 0.000 0.775 4 G HN 0.607 nan 8.290 nan 0.000 0.547 5 S N 1.782 117.482 115.700 0.000 0.000 2.505 5 S HA 0.331 4.801 4.470 -0.000 0.000 0.280 5 S C -1.345 173.269 174.600 0.024 0.000 1.197 5 S CA -0.980 57.253 58.200 0.055 0.000 1.138 5 S CB 2.057 65.417 63.200 0.266 0.000 1.010 5 S HN 0.150 nan 8.310 nan 0.000 0.480 6 P HA -0.200 nan 4.420 nan 0.000 0.217 6 P C 0.660 177.913 177.300 -0.078 0.000 1.148 6 P CA 1.285 64.367 63.100 -0.030 0.000 0.834 6 P CB 0.191 31.874 31.700 -0.029 0.000 0.783 7 E N -0.595 119.451 120.200 -0.256 0.000 2.273 7 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 7 E C 1.357 177.736 176.600 -0.369 0.000 1.002 7 E CA 1.083 57.261 56.400 -0.370 0.000 0.828 7 E CB -1.087 28.272 29.700 -0.568 0.000 0.747 7 E HN 0.396 nan 8.360 nan 0.000 0.491 8 F N 0.597 120.584 119.950 0.063 0.000 2.789 8 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 8 F C 1.121 177.016 175.800 0.159 0.000 1.132 8 F CA 0.010 58.054 58.000 0.072 0.000 1.404 8 F CB -0.032 39.048 39.000 0.133 0.000 1.114 8 F HN -0.119 nan 8.300 nan 0.000 0.584 9 Q N 1.662 121.639 119.800 0.294 0.000 2.262 9 Q HA 0.098 4.438 4.340 -0.000 0.000 0.272 9 Q C -0.318 175.853 176.000 0.284 0.000 1.076 9 Q CA 0.153 56.158 55.803 0.336 0.000 0.905 9 Q CB 1.309 30.195 28.738 0.247 0.000 1.182 9 Q HN -0.019 nan 8.270 nan 0.000 0.390 10 V N 4.957 125.079 119.914 0.346 0.000 2.258 10 V HA 0.021 4.141 4.120 -0.000 0.000 0.258 10 V C 0.510 176.723 176.094 0.198 0.000 1.121 10 V CA -0.564 61.913 62.300 0.295 0.000 0.942 10 V CB 0.501 32.565 31.823 0.401 0.000 1.170 10 V HN 0.676 nan 8.190 nan 0.000 0.487 14 F N 1.255 121.101 119.950 -0.175 0.000 2.380 14 F HA 0.535 5.062 4.527 -0.000 0.000 0.325 14 F C 0.922 176.641 175.800 -0.136 0.000 1.136 14 F CA -0.168 57.707 58.000 -0.209 0.000 1.171 14 F CB 0.725 39.530 39.000 -0.326 0.000 1.230 14 F HN 0.707 nan 8.300 nan 0.000 0.554 15 D N 1.300 121.758 120.400 0.097 0.000 2.443 15 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 15 D C 0.696 177.014 176.300 0.030 0.000 1.097 15 D CA -0.278 53.743 54.000 0.034 0.000 0.865 15 D CB 1.212 42.021 40.800 0.015 0.000 1.034 15 D HN 0.263 nan 8.370 nan 0.000 0.511 16 V N 3.477 123.396 119.914 0.009 0.000 2.568 16 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 16 V C 1.781 177.871 176.094 -0.006 0.000 1.072 16 V CA 1.498 63.792 62.300 -0.009 0.000 1.084 16 V CB -0.353 31.461 31.823 -0.015 0.000 0.676 16 V HN 0.613 nan 8.190 nan 0.000 0.469 17 D N 0.447 120.843 120.400 -0.008 0.000 2.310 17 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 17 D C 2.239 178.530 176.300 -0.014 0.000 0.965 17 D CA 1.862 55.852 54.000 -0.016 0.000 0.879 17 D CB 0.175 40.959 40.800 -0.027 0.000 0.921 17 D HN 0.706 nan 8.370 nan 0.000 0.510 18 T N -2.031 112.531 114.554 0.014 0.000 3.040 18 T HA 0.304 4.654 4.350 -0.000 0.000 0.252 18 T C 1.112 175.918 174.700 0.177 0.000 1.064 18 T CA 0.037 62.161 62.100 0.039 0.000 1.110 18 T CB 0.200 69.126 68.868 0.096 0.000 0.921 18 T HN 0.044 nan 8.240 nan 0.000 0.480 19 A N 2.770 125.660 122.820 0.117 0.000 2.555 19 A HA 0.265 4.585 4.320 -0.000 0.000 0.233 19 A C 0.657 178.334 177.584 0.155 0.000 1.060 19 A CA -0.296 51.800 52.037 0.098 0.000 0.759 19 A CB -0.251 18.727 19.000 -0.038 0.000 0.995 19 A HN 0.596 nan 8.150 nan 0.000 0.506 20 N N 1.166 119.974 118.700 0.181 0.000 2.483 20 N HA 0.042 4.782 4.740 -0.000 0.000 0.269 20 N C 0.805 176.374 175.510 0.098 0.000 1.209 20 N CA 0.011 53.178 53.050 0.194 0.000 0.969 20 N CB 0.482 39.111 38.487 0.237 0.000 1.173 20 N HN 0.719 nan 8.380 nan 0.000 0.475 21 N N 0.590 119.312 118.700 0.038 0.000 2.137 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 21 N C 0.198 175.565 175.510 -0.238 0.000 1.017 21 N CA 1.412 54.362 53.050 -0.167 0.000 0.859 21 N CB -0.146 38.125 38.487 -0.360 0.000 1.002 21 N HN 0.560 nan 8.380 nan 0.000 0.428 22 Y N 0.628 120.953 120.300 0.041 0.000 2.496 22 Y HA 0.281 4.831 4.550 -0.000 0.000 0.313 22 Y C -0.263 175.663 175.900 0.044 0.000 1.184 22 Y CA 0.060 58.183 58.100 0.039 0.000 1.275 22 Y CB -0.106 38.379 38.460 0.042 0.000 1.103 22 Y HN -0.041 nan 8.280 nan 0.000 0.513 23 L N 1.790 123.091 121.223 0.130 0.000 2.298 23 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 23 L C -0.335 176.555 176.870 0.033 0.000 1.013 23 L CA -0.595 54.307 54.840 0.103 0.000 0.824 23 L CB 1.858 43.969 42.059 0.088 0.000 1.221 23 L HN 0.148 nan 8.230 nan 0.000 0.418 24 I N 4.477 125.065 120.570 0.031 0.000 2.325 24 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 24 I C -0.766 175.341 176.117 -0.016 0.000 1.019 24 I CA -0.281 61.017 61.300 -0.003 0.000 1.302 24 I CB 1.073 39.072 38.000 -0.003 0.000 1.401 24 I HN 0.451 nan 8.210 nan 0.000 0.485 25 I N 6.614 127.158 120.570 -0.043 0.000 2.577 25 I HA 0.288 4.458 4.170 -0.000 0.000 0.305 25 I C 0.782 176.886 176.117 -0.022 0.000 0.986 25 I CA -0.068 61.195 61.300 -0.062 0.000 1.189 25 I CB 1.866 39.795 38.000 -0.118 0.000 1.355 25 I HN 0.668 nan 8.210 nan 0.000 0.476 26 S N 3.822 119.522 115.700 0.001 0.000 2.626 26 S HA 0.126 4.596 4.470 -0.000 0.000 0.257 26 S C 1.064 175.675 174.600 0.018 0.000 1.288 26 S CA -0.123 58.086 58.200 0.014 0.000 0.980 26 S CB 0.521 63.741 63.200 0.032 0.000 0.975 26 S HN 0.718 nan 8.310 nan 0.000 0.577 27 E N 1.099 121.308 120.200 0.016 0.000 2.152 27 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 27 E C 0.778 177.390 176.600 0.021 0.000 0.983 27 E CA 1.349 57.757 56.400 0.014 0.000 0.818 27 E CB -0.712 28.993 29.700 0.009 0.000 0.758 27 E HN 0.868 nan 8.360 nan 0.000 0.467 28 D N 1.683 122.101 120.400 0.030 0.000 2.349 28 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 28 D C 0.937 177.266 176.300 0.048 0.000 1.029 28 D CA -0.109 53.910 54.000 0.033 0.000 0.879 28 D CB -0.474 40.345 40.800 0.033 0.000 0.906 28 D HN 0.250 nan 8.370 nan 0.000 0.528 29 L N -0.645 120.620 121.223 0.071 0.000 3.634 29 L HA -0.257 4.083 4.340 -0.000 0.000 0.423 29 L C 0.257 177.267 176.870 0.234 0.000 1.253 29 L CA 0.327 55.244 54.840 0.129 0.000 0.885 29 L CB -1.720 40.385 42.059 0.076 0.000 1.789 29 L HN 0.193 nan 8.230 nan 0.000 0.904 30 R N -1.295 119.350 120.500 0.242 0.000 2.582 30 R HA 0.412 4.752 4.340 -0.000 0.000 0.453 30 R C -0.328 176.202 176.300 0.384 0.000 0.969 30 R CA -0.028 56.228 56.100 0.260 0.000 1.113 30 R CB 1.295 31.642 30.300 0.078 0.000 1.507 30 R HN 0.213 nan 8.270 nan 0.000 0.587 31 S N 0.457 116.380 115.700 0.372 0.000 2.552 31 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 31 S C -1.289 173.375 174.600 0.106 0.000 1.150 31 S CA -0.849 57.477 58.200 0.211 0.000 0.849 31 S CB 1.858 65.105 63.200 0.079 0.000 1.113 31 S HN 0.311 nan 8.310 nan 0.000 0.458 32 F N -0.277 119.484 119.950 -0.315 0.000 2.817 32 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 32 F C -1.525 174.034 175.800 -0.402 0.000 1.168 32 F CA -1.274 56.491 58.000 -0.391 0.000 0.911 32 F CB 1.250 39.882 39.000 -0.613 0.000 1.337 32 F HN 0.723 nan 8.300 nan 0.000 0.464 33 R N 0.790 121.090 120.500 -0.334 0.000 2.725 33 R HA 0.539 4.879 4.340 -0.000 0.000 0.254 33 R C -1.476 174.746 176.300 -0.130 0.000 1.076 33 R CA -0.502 55.247 56.100 -0.584 0.000 0.940 33 R CB 1.206 31.241 30.300 -0.441 0.000 1.260 33 R HN 1.076 nan 8.270 nan 0.000 0.466 34 S N 0.564 116.297 115.700 0.055 0.000 2.626 34 S HA 0.806 5.276 4.470 -0.000 0.000 0.257 34 S C 0.495 175.177 174.600 0.136 0.000 1.288 34 S CA 0.337 58.650 58.200 0.188 0.000 0.980 34 S CB 1.235 64.587 63.200 0.253 0.000 0.975 34 S HN 1.071 nan 8.310 nan 0.000 0.577 35 G N -0.640 108.252 108.800 0.153 0.000 2.548 35 G HA2 0.429 4.389 3.960 -0.000 0.000 0.301 35 G HA3 0.429 4.389 3.960 -0.000 0.000 0.301 35 G C -0.681 174.310 174.900 0.151 0.000 1.349 35 G CA -0.451 44.724 45.100 0.124 0.000 0.792 35 G HN 0.537 nan 8.290 nan 0.000 0.481 36 D N -0.537 119.931 120.400 0.112 0.000 2.096 36 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 36 D C 1.792 178.196 176.300 0.172 0.000 0.980 36 D CA 1.541 55.608 54.000 0.111 0.000 0.860 36 D CB -0.580 40.261 40.800 0.068 0.000 1.005 36 D HN 0.461 nan 8.370 nan 0.000 0.449 37 L N -0.948 120.344 121.223 0.114 0.000 2.456 37 L HA 0.183 4.523 4.340 -0.000 0.000 0.266 37 L C 0.471 177.365 176.870 0.040 0.000 1.258 37 L CA -0.064 54.822 54.840 0.077 0.000 0.823 37 L CB -0.048 42.026 42.059 0.025 0.000 1.100 37 L HN -0.127 nan 8.230 nan 0.000 0.531 38 S N -0.373 115.265 115.700 -0.103 0.000 2.577 38 S HA 0.336 4.806 4.470 -0.000 0.000 0.294 38 S C -0.193 174.253 174.600 -0.257 0.000 1.161 38 S CA -0.616 57.347 58.200 -0.396 0.000 1.143 38 S CB 0.171 63.106 63.200 -0.442 0.000 0.991 38 S HN 0.651 nan 8.310 nan 0.000 0.475 39 Q N 3.937 123.605 119.800 -0.220 0.000 2.442 39 Q HA 0.141 4.481 4.340 -0.000 0.000 0.244 39 Q C -0.171 175.749 176.000 -0.134 0.000 1.302 39 Q CA 0.288 56.013 55.803 -0.130 0.000 0.889 39 Q CB -0.324 28.360 28.738 -0.090 0.000 1.578 39 Q HN 0.573 nan 8.270 nan 0.000 0.526 40 N N 3.816 122.449 118.700 -0.112 0.000 2.399 40 N HA -0.024 4.716 4.740 -0.000 0.000 0.284 40 N C -0.232 175.241 175.510 -0.062 0.000 1.283 40 N CA 0.495 53.492 53.050 -0.088 0.000 0.972 40 N CB 0.358 38.806 38.487 -0.064 0.000 1.328 40 N HN 0.310 nan 8.380 nan 0.000 0.486 41 R N 1.150 121.615 120.500 -0.058 0.000 2.828 41 R HA 0.249 4.589 4.340 -0.000 0.000 0.264 41 R C -0.110 176.172 176.300 -0.029 0.000 1.022 41 R CA -0.950 55.127 56.100 -0.039 0.000 1.021 41 R CB 1.083 31.362 30.300 -0.035 0.000 1.163 41 R HN 0.207 nan 8.270 nan 0.000 0.494 42 K N 2.346 122.731 120.400 -0.024 0.000 2.258 42 K HA -0.105 4.215 4.320 -0.000 0.000 0.266 42 K C 0.125 176.714 176.600 -0.019 0.000 1.204 42 K CA 0.422 56.697 56.287 -0.021 0.000 1.206 42 K CB -0.189 32.298 32.500 -0.020 0.000 0.854 42 K HN 0.332 nan 8.250 nan 0.000 0.453 43 E N 4.656 124.846 120.200 -0.016 0.000 2.529 43 E HA -0.132 4.217 4.350 -0.000 0.000 0.259 43 E C -0.570 176.020 176.600 -0.016 0.000 0.966 43 E CA 0.444 56.837 56.400 -0.012 0.000 0.937 43 E CB 0.413 30.109 29.700 -0.007 0.000 0.923 43 E HN 0.705 nan 8.360 nan 0.000 0.468 44 Q N 1.565 121.352 119.800 -0.021 0.000 2.702 44 Q HA 0.535 4.875 4.340 -0.000 0.000 0.289 44 Q C -0.167 175.805 176.000 -0.046 0.000 0.923 44 Q CA -0.371 55.413 55.803 -0.031 0.000 0.787 44 Q CB 0.551 29.268 28.738 -0.035 0.000 1.476 44 Q HN 0.314 nan 8.270 nan 0.000 0.402 45 A N 0.706 123.495 122.820 -0.051 0.000 1.978 45 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 45 A C 1.402 178.916 177.584 -0.116 0.000 1.170 45 A CA 2.082 54.078 52.037 -0.068 0.000 0.636 45 A CB -0.579 18.386 19.000 -0.057 0.000 0.810 45 A HN 0.767 nan 8.150 nan 0.000 0.448 46 E N -0.828 119.304 120.200 -0.114 0.000 2.516 46 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 46 E C 0.990 177.456 176.600 -0.223 0.000 1.069 46 E CA 0.272 56.578 56.400 -0.155 0.000 0.876 46 E CB -0.031 29.609 29.700 -0.100 0.000 0.843 46 E HN 0.587 nan 8.360 nan 0.000 0.530 47 R N 0.649 121.044 120.500 -0.175 0.000 2.393 47 R HA 0.260 4.600 4.340 -0.000 0.000 0.310 47 R C -1.122 175.102 176.300 -0.127 0.000 0.968 47 R CA -0.621 55.401 56.100 -0.130 0.000 0.867 47 R CB 0.505 30.794 30.300 -0.017 0.000 1.124 47 R HN -0.155 nan 8.270 nan 0.000 0.450 48 F N 3.681 123.682 119.950 0.085 0.000 2.504 48 F HA 0.058 4.585 4.527 -0.000 0.000 0.369 48 F C 1.294 177.148 175.800 0.090 0.000 1.082 48 F CA -0.176 57.886 58.000 0.104 0.000 1.216 48 F CB 0.839 39.922 39.000 0.138 0.000 1.108 48 F HN 0.687 nan 8.300 nan 0.000 0.554 49 D N -0.490 120.052 120.400 0.236 0.000 2.277 49 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 49 D C 1.364 177.785 176.300 0.203 0.000 0.970 49 D CA 0.864 54.971 54.000 0.177 0.000 0.874 49 D CB -0.584 40.284 40.800 0.113 0.000 0.982 49 D HN 0.469 nan 8.370 nan 0.000 0.504 50 T N 0.167 114.841 114.554 0.199 0.000 2.990 50 T HA 0.389 4.739 4.350 -0.000 0.000 0.237 50 T C 1.117 175.892 174.700 0.126 0.000 1.009 50 T CA 0.645 62.833 62.100 0.148 0.000 1.195 50 T CB -0.409 68.518 68.868 0.099 0.000 0.885 50 T HN 0.332 nan 8.240 nan 0.000 0.424 51 A N 1.511 124.403 122.820 0.119 0.000 2.407 51 A HA 0.538 4.858 4.320 -0.000 0.000 0.248 51 A C -0.126 177.463 177.584 0.008 0.000 1.082 51 A CA -0.368 51.688 52.037 0.032 0.000 0.785 51 A CB -0.273 18.716 19.000 -0.019 0.000 1.020 51 A HN 0.512 nan 8.150 nan 0.000 0.489 52 L N 2.210 123.430 121.223 -0.004 0.000 2.415 52 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 52 L C -0.705 176.125 176.870 -0.067 0.000 1.244 52 L CA -0.078 54.783 54.840 0.035 0.000 1.113 52 L CB -1.099 41.015 42.059 0.091 0.000 1.352 52 L HN 0.608 nan 8.230 nan 0.000 0.433 53 C N 1.124 120.267 119.300 -0.261 0.000 2.898 53 C HA 0.871 5.331 4.460 -0.000 0.000 0.304 53 C C 0.087 174.898 174.990 -0.299 0.000 1.237 53 C CA -0.955 57.745 59.018 -0.531 0.000 1.529 53 C CB 1.998 28.997 27.740 -1.236 0.000 2.021 53 C HN 0.371 nan 8.230 nan 0.000 0.474 54 V N 1.546 121.328 119.914 -0.220 0.000 3.078 54 V HA 0.662 4.781 4.120 -0.000 0.000 0.311 54 V C -0.785 175.474 176.094 0.275 0.000 1.138 54 V CA -0.650 61.641 62.300 -0.016 0.000 1.007 54 V CB 1.870 33.375 31.823 -0.530 0.000 1.045 54 V HN 0.742 nan 8.190 nan 0.000 0.432 55 L N 1.496 122.939 121.223 0.367 0.000 2.365 55 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 55 L C 0.813 177.882 176.870 0.332 0.000 1.000 55 L CA -0.592 54.500 54.840 0.420 0.000 0.819 55 L CB 1.926 44.182 42.059 0.327 0.000 1.284 55 L HN 0.873 nan 8.230 nan 0.000 0.418 56 G N 0.561 109.571 108.800 0.351 0.000 2.614 56 G HA2 0.176 4.136 3.960 -0.000 0.000 0.239 56 G HA3 0.176 4.136 3.960 -0.000 0.000 0.239 56 G C 0.764 175.618 174.900 -0.076 0.000 1.240 56 G CA -0.209 44.926 45.100 0.058 0.000 0.842 56 G HN 0.723 nan 8.290 nan 0.000 0.584 57 T N 2.312 116.770 114.554 -0.160 0.000 2.867 57 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 57 T C -0.986 173.568 174.700 -0.245 0.000 1.057 57 T CA 0.675 62.681 62.100 -0.155 0.000 1.136 57 T CB -0.712 68.073 68.868 -0.138 0.000 0.874 57 T HN 0.358 nan 8.240 nan 0.000 0.466 58 P HA 0.144 nan 4.420 nan 0.000 0.271 58 P C -0.284 176.636 177.300 -0.632 0.000 1.228 58 P CA 0.368 63.090 63.100 -0.630 0.000 0.797 58 P CB 0.348 31.413 31.700 -1.059 0.000 0.914 59 R N 0.977 121.064 120.500 -0.688 0.000 2.797 59 R HA 0.304 4.644 4.340 -0.000 0.000 0.274 59 R C -1.019 175.058 176.300 -0.371 0.000 1.652 59 R CA -0.270 55.578 56.100 -0.419 0.000 1.175 59 R CB 0.377 30.541 30.300 -0.228 0.000 1.283 59 R HN 0.382 nan 8.270 nan 0.000 0.513 60 F N 1.208 121.104 119.950 -0.089 0.000 2.445 60 F HA 0.168 4.695 4.527 -0.000 0.000 0.359 60 F C 1.723 177.547 175.800 0.040 0.000 1.101 60 F CA -0.164 57.778 58.000 -0.096 0.000 1.177 60 F CB 1.493 40.417 39.000 -0.126 0.000 1.110 60 F HN 0.438 nan 8.300 nan 0.000 0.522 61 T N -2.257 112.435 114.554 0.231 0.000 3.004 61 T HA 0.303 4.653 4.350 -0.000 0.000 0.266 61 T C 0.120 174.936 174.700 0.193 0.000 0.986 61 T CA 0.274 62.475 62.100 0.168 0.000 0.902 61 T CB 0.026 68.944 68.868 0.083 0.000 1.118 61 T HN 0.575 nan 8.240 nan 0.000 0.522 62 S N -0.911 114.939 115.700 0.251 0.000 2.627 62 S HA 0.669 5.139 4.470 -0.000 0.000 0.268 62 S C 0.031 174.827 174.600 0.326 0.000 1.130 62 S CA -0.286 58.050 58.200 0.228 0.000 0.819 62 S CB 1.016 64.312 63.200 0.160 0.000 1.100 62 S HN 1.689 nan 8.310 nan 0.000 0.465 63 G N 0.781 109.686 108.800 0.176 0.000 2.757 63 G HA2 0.028 3.988 3.960 -0.000 0.000 0.638 63 G HA3 0.028 3.988 3.960 -0.000 0.000 0.638 63 G C -1.192 173.558 174.900 -0.249 0.000 1.344 63 G CA -0.673 44.442 45.100 0.026 0.000 0.855 63 G HN 0.915 nan 8.290 nan 0.000 0.537 64 R N 0.650 120.829 120.500 -0.536 0.000 2.338 64 R HA 0.600 4.940 4.340 -0.000 0.000 0.317 64 R C -0.646 174.967 176.300 -1.145 0.000 0.968 64 R CA -0.765 54.889 56.100 -0.743 0.000 0.849 64 R CB 1.278 31.193 30.300 -0.642 0.000 1.128 64 R HN 0.617 nan 8.270 nan 0.000 0.448 65 H N 2.411 121.033 119.070 -0.747 0.000 2.759 65 H HA 0.185 4.741 4.556 -0.000 0.000 0.354 65 H C -1.478 173.627 175.328 -0.372 0.000 1.074 65 H CA -0.617 55.135 56.048 -0.493 0.000 1.226 65 H CB 2.239 31.482 29.762 -0.865 0.000 1.648 65 H HN 0.576 nan 8.280 nan 0.000 0.529 66 Y N 3.327 123.617 120.300 -0.016 0.000 2.409 66 Y HA 0.439 4.989 4.550 -0.000 0.000 0.343 66 Y C -1.493 174.645 175.900 0.397 0.000 0.973 66 Y CA -0.922 57.236 58.100 0.098 0.000 1.064 66 Y CB 1.533 40.128 38.460 0.225 0.000 1.207 66 Y HN 0.777 nan 8.280 nan 0.000 0.452 67 W N 3.697 124.674 121.300 -0.537 0.000 3.213 67 W HA 0.697 5.357 4.660 -0.000 0.000 0.318 67 W C -2.149 174.120 176.519 -0.416 0.000 1.248 67 W CA -0.940 56.244 57.345 -0.269 0.000 1.187 67 W CB 0.864 30.311 29.460 -0.022 0.000 1.403 67 W HN 0.503 nan 8.180 nan 0.000 0.556 68 E N 1.379 121.606 120.200 0.044 0.000 2.227 68 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 68 E C -1.311 175.405 176.600 0.193 0.000 0.907 68 E CA -1.369 55.042 56.400 0.017 0.000 0.786 68 E CB 2.922 32.677 29.700 0.091 0.000 1.191 68 E HN 0.321 nan 8.360 nan 0.000 0.411 69 V N 1.720 121.733 119.914 0.164 0.000 2.531 69 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 69 V C -0.506 175.640 176.094 0.087 0.000 1.034 69 V CA -0.894 61.548 62.300 0.237 0.000 0.865 69 V CB 1.849 33.901 31.823 0.382 0.000 0.995 69 V HN 0.702 nan 8.190 nan 0.000 0.424 70 D N 3.177 123.625 120.400 0.079 0.000 2.274 70 D HA 0.285 4.925 4.640 -0.000 0.000 0.239 70 D C 0.650 176.917 176.300 -0.055 0.000 1.104 70 D CA -0.238 53.778 54.000 0.027 0.000 0.840 70 D CB 2.311 43.164 40.800 0.088 0.000 1.100 70 D HN 0.495 nan 8.370 nan 0.000 0.477 71 V N 1.896 121.704 119.914 -0.176 0.000 3.621 71 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 71 V C 1.460 177.474 176.094 -0.133 0.000 1.346 71 V CA 0.537 62.623 62.300 -0.356 0.000 1.104 71 V CB -0.413 30.801 31.823 -1.015 0.000 0.913 71 V HN 0.732 nan 8.190 nan 0.000 0.432 72 G N 2.687 111.496 108.800 0.014 0.000 2.684 72 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.342 72 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.342 72 G C 1.000 175.947 174.900 0.080 0.000 1.316 72 G CA 2.123 47.258 45.100 0.058 0.000 0.994 72 G HN 1.284 nan 8.290 nan 0.000 0.541 73 T N -1.631 112.960 114.554 0.062 0.000 3.144 73 T HA 0.510 4.860 4.350 -0.000 0.000 0.249 73 T C 1.193 175.968 174.700 0.124 0.000 1.089 73 T CA 1.103 63.257 62.100 0.089 0.000 0.989 73 T CB 0.115 69.015 68.868 0.053 0.000 0.992 73 T HN 1.179 nan 8.240 nan 0.000 0.540 74 S N 1.037 116.819 115.700 0.137 0.000 2.558 74 S HA 0.015 4.485 4.470 -0.000 0.000 0.291 74 S C 1.129 175.899 174.600 0.284 0.000 1.306 74 S CA -0.190 58.126 58.200 0.193 0.000 1.056 74 S CB 0.618 63.949 63.200 0.219 0.000 0.836 74 S HN 0.599 nan 8.310 nan 0.000 0.504 75 Q N 2.059 121.949 119.800 0.151 0.000 2.392 75 Q HA 0.245 4.585 4.340 -0.000 0.000 0.219 75 Q C -0.612 175.357 176.000 -0.053 0.000 0.895 75 Q CA 0.272 56.115 55.803 0.065 0.000 0.929 75 Q CB 0.751 29.486 28.738 -0.005 0.000 1.077 75 Q HN 0.510 nan 8.270 nan 0.000 0.532 76 V N 2.347 122.241 119.914 -0.032 0.000 2.482 76 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 76 V C -1.056 175.052 176.094 0.024 0.000 1.026 76 V CA -0.764 61.444 62.300 -0.153 0.000 0.856 76 V CB 1.067 32.785 31.823 -0.174 0.000 1.001 76 V HN 0.262 nan 8.190 nan 0.000 0.424 77 W N 2.044 123.281 121.300 -0.104 0.000 2.959 77 W HA 0.747 5.407 4.660 -0.000 0.000 0.358 77 W C -1.914 174.628 176.519 0.038 0.000 1.228 77 W CA -0.800 56.544 57.345 -0.002 0.000 1.183 77 W CB 1.745 31.247 29.460 0.069 0.000 1.467 77 W HN 0.382 nan 8.180 nan 0.000 0.578 78 D N 0.908 121.622 120.400 0.523 0.000 2.927 78 D HA 0.548 5.188 4.640 -0.000 0.000 0.219 78 D C -1.214 175.429 176.300 0.571 0.000 1.248 78 D CA -0.326 53.941 54.000 0.446 0.000 0.861 78 D CB 3.191 44.211 40.800 0.367 0.000 1.677 78 D HN 0.184 nan 8.370 nan 0.000 0.511 79 V N 0.344 120.607 119.914 0.582 0.000 3.078 79 V HA 0.965 5.085 4.120 -0.000 0.000 0.311 79 V C 0.621 177.064 176.094 0.582 0.000 1.138 79 V CA -0.074 62.537 62.300 0.519 0.000 1.007 79 V CB 1.973 34.116 31.823 0.534 0.000 1.045 79 V HN 0.876 nan 8.190 nan 0.000 0.432 80 G N 1.477 110.578 108.800 0.502 0.000 2.292 80 G HA2 0.400 4.360 3.960 -0.000 0.000 0.194 80 G HA3 0.400 4.360 3.960 -0.000 0.000 0.194 80 G C -1.062 174.095 174.900 0.429 0.000 1.329 80 G CA 0.365 45.796 45.100 0.552 0.000 1.100 80 G HN 1.796 nan 8.290 nan 0.000 0.470 81 V N -2.277 117.827 119.914 0.317 0.000 3.078 81 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 81 V C 0.281 176.535 176.094 0.268 0.000 1.138 81 V CA -0.259 62.234 62.300 0.323 0.000 1.007 81 V CB 1.042 33.003 31.823 0.230 0.000 1.045 81 V HN 2.399 nan 8.190 nan 0.000 0.432 82 C N 0.863 120.361 119.300 0.330 0.000 3.090 82 C HA 0.728 5.188 4.460 -0.000 0.000 0.305 82 C C -0.395 174.613 174.990 0.030 0.000 1.292 82 C CA -0.955 58.047 59.018 -0.027 0.000 1.482 82 C CB 1.351 28.772 27.740 -0.531 0.000 1.897 82 C HN 1.109 nan 8.230 nan 0.000 0.469 83 K N 0.853 121.042 120.400 -0.351 0.000 2.326 83 K HA 0.163 4.483 4.320 -0.000 0.000 0.275 83 K C 1.025 177.444 176.600 -0.301 0.000 1.018 83 K CA 0.290 56.257 56.287 -0.534 0.000 0.962 83 K CB 1.021 33.170 32.500 -0.585 0.000 0.953 83 K HN 0.885 nan 8.250 nan 0.000 0.475 84 E N 1.533 121.574 120.200 -0.265 0.000 2.265 84 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 84 E C 0.994 177.504 176.600 -0.151 0.000 0.996 84 E CA 1.661 57.962 56.400 -0.164 0.000 0.832 84 E CB 0.077 29.684 29.700 -0.155 0.000 0.756 84 E HN 0.502 nan 8.360 nan 0.000 0.491 85 S N -0.187 115.405 115.700 -0.181 0.000 2.597 85 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 85 S C 0.554 175.089 174.600 -0.109 0.000 0.955 85 S CA -0.174 57.946 58.200 -0.133 0.000 0.933 85 S CB -0.630 62.491 63.200 -0.132 0.000 0.788 85 S HN 0.241 nan 8.310 nan 0.000 0.488 86 V N 0.367 120.204 119.914 -0.129 0.000 2.811 86 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 86 V C 0.222 176.325 176.094 0.015 0.000 1.063 86 V CA -0.976 61.283 62.300 -0.068 0.000 1.088 86 V CB 0.040 31.753 31.823 -0.184 0.000 0.982 86 V HN 0.337 nan 8.190 nan 0.000 0.485 87 N N 3.065 121.813 118.700 0.080 0.000 2.497 87 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 87 N C 0.798 176.384 175.510 0.128 0.000 1.142 87 N CA -0.268 52.824 53.050 0.070 0.000 0.965 87 N CB 0.816 39.343 38.487 0.068 0.000 1.077 87 N HN 0.712 nan 8.380 nan 0.000 0.462 88 R N 1.433 121.950 120.500 0.028 0.000 2.362 88 R HA 0.145 4.485 4.340 -0.000 0.000 0.227 88 R C -0.335 176.043 176.300 0.129 0.000 0.905 88 R CA -0.069 56.031 56.100 -0.001 0.000 1.067 88 R CB 0.207 30.210 30.300 -0.495 0.000 1.078 88 R HN 0.535 nan 8.270 nan 0.000 0.516 89 Q N 0.288 120.143 119.800 0.092 0.000 2.256 89 Q HA 0.528 4.868 4.340 -0.000 0.000 0.257 89 Q C 0.523 176.580 176.000 0.096 0.000 0.936 89 Q CA 0.536 56.396 55.803 0.095 0.000 0.903 89 Q CB 1.922 30.690 28.738 0.050 0.000 1.263 89 Q HN 0.307 nan 8.270 nan 0.000 0.440 90 G N 1.790 110.648 108.800 0.097 0.000 2.488 90 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 90 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 90 G C -0.779 174.156 174.900 0.059 0.000 1.209 90 G CA -0.306 44.833 45.100 0.065 0.000 0.929 90 G HN 0.655 nan 8.290 nan 0.000 0.578 91 K N 0.755 121.167 120.400 0.020 0.000 2.312 91 K HA 0.468 4.788 4.320 -0.000 0.000 0.287 91 K C 0.042 176.616 176.600 -0.043 0.000 1.062 91 K CA -0.578 55.700 56.287 -0.015 0.000 0.934 91 K CB 0.113 32.593 32.500 -0.035 0.000 1.027 91 K HN 0.334 nan 8.250 nan 0.000 0.478 92 I N 4.641 125.173 120.570 -0.064 0.000 2.306 92 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 92 I C 0.128 176.065 176.117 -0.300 0.000 1.036 92 I CA -0.195 61.007 61.300 -0.164 0.000 1.221 92 I CB 0.889 38.811 38.000 -0.130 0.000 1.385 92 I HN 0.747 nan 8.210 nan 0.000 0.472 93 E N 6.838 126.833 120.200 -0.341 0.000 2.105 93 E HA 0.231 4.581 4.350 -0.000 0.000 0.285 93 E C -0.422 175.999 176.600 -0.299 0.000 1.055 93 E CA -0.594 55.649 56.400 -0.261 0.000 0.843 93 E CB 0.766 30.341 29.700 -0.207 0.000 1.067 93 E HN 0.494 nan 8.360 nan 0.000 0.398 94 L N 4.493 125.543 121.223 -0.288 0.000 2.449 94 L HA 0.038 4.378 4.340 -0.000 0.000 0.266 94 L C 0.256 177.143 176.870 0.027 0.000 1.321 94 L CA 0.177 54.873 54.840 -0.241 0.000 1.194 94 L CB -0.310 41.657 42.059 -0.154 0.000 1.384 94 L HN 0.272 nan 8.230 nan 0.000 0.438 95 S N -0.283 115.535 115.700 0.196 0.000 2.557 95 S HA 0.240 4.710 4.470 -0.000 0.000 0.291 95 S C 0.987 175.750 174.600 0.272 0.000 1.116 95 S CA -0.316 58.027 58.200 0.238 0.000 0.992 95 S CB 1.805 65.171 63.200 0.277 0.000 1.028 95 S HN 0.539 nan 8.310 nan 0.000 0.484 96 S N 3.115 118.934 115.700 0.198 0.000 2.469 96 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 96 S C 0.955 175.635 174.600 0.132 0.000 0.998 96 S CA 1.117 59.417 58.200 0.167 0.000 0.957 96 S CB -0.438 62.883 63.200 0.201 0.000 0.764 96 S HN 0.830 nan 8.310 nan 0.000 0.514 97 E N -0.410 119.830 120.200 0.067 0.000 2.489 97 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 97 E C 0.805 177.335 176.600 -0.116 0.000 1.057 97 E CA 0.146 56.520 56.400 -0.043 0.000 0.866 97 E CB 0.131 29.759 29.700 -0.122 0.000 0.916 97 E HN 0.627 nan 8.360 nan 0.000 0.500 98 H N -1.347 117.814 119.070 0.152 0.000 2.755 98 H HA 0.225 4.781 4.556 -0.000 0.000 0.273 98 H C 1.038 176.435 175.328 0.114 0.000 1.055 98 H CA 0.726 56.881 56.048 0.179 0.000 1.191 98 H CB 1.476 31.413 29.762 0.291 0.000 1.536 98 H HN 0.273 nan 8.280 nan 0.000 0.529 99 G N 0.866 109.749 108.800 0.138 0.000 2.131 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 99 G C -0.354 174.415 174.900 -0.219 0.000 0.990 99 G CA -0.388 44.671 45.100 -0.068 0.000 0.671 99 G HN 0.170 nan 8.290 nan 0.000 0.521 100 F N 0.353 120.354 119.950 0.085 0.000 2.426 100 F HA 0.640 5.167 4.527 -0.000 0.000 0.348 100 F C 0.674 176.406 175.800 -0.114 0.000 1.124 100 F CA -0.914 57.065 58.000 -0.036 0.000 1.008 100 F CB 1.617 40.531 39.000 -0.144 0.000 1.139 100 F HN -0.077 nan 8.300 nan 0.000 0.452 101 L N 4.539 125.695 121.223 -0.112 0.000 2.426 101 L HA 0.417 4.757 4.340 -0.000 0.000 0.255 101 L C -0.099 176.653 176.870 -0.198 0.000 1.080 101 L CA -0.362 54.098 54.840 -0.635 0.000 0.960 101 L CB 0.393 41.872 42.059 -0.967 0.000 1.326 101 L HN 0.688 nan 8.230 nan 0.000 0.441 102 T N -1.294 113.297 114.554 0.060 0.000 2.916 102 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 102 T C -0.608 174.139 174.700 0.080 0.000 1.064 102 T CA -0.752 61.475 62.100 0.211 0.000 1.011 102 T CB 2.683 71.721 68.868 0.284 0.000 1.152 102 T HN -0.039 nan 8.240 nan 0.000 0.510 103 V N 0.948 120.811 119.914 -0.086 0.000 2.448 103 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 103 V C 0.511 176.590 176.094 -0.025 0.000 1.025 103 V CA -0.086 62.089 62.300 -0.209 0.000 0.859 103 V CB 1.429 32.923 31.823 -0.548 0.000 0.988 103 V HN 1.347 nan 8.190 nan 0.000 0.431 104 G N 2.492 111.181 108.800 -0.185 0.000 2.619 104 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 104 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 104 G C -1.472 172.908 174.900 -0.865 0.000 1.334 104 G CA -0.506 44.343 45.100 -0.418 0.000 0.934 104 G HN 0.832 nan 8.290 nan 0.000 0.476 105 C N 1.190 119.647 119.300 -1.405 0.000 2.417 105 C HA 0.938 5.398 4.460 -0.000 0.000 0.324 105 C C -0.237 174.198 174.990 -0.925 0.000 1.240 105 C CA -0.769 57.268 59.018 -1.635 0.000 1.632 105 C CB 0.902 27.237 27.740 -2.340 0.000 2.241 105 C HN 0.764 nan 8.230 nan 0.000 0.499 106 R N 2.074 122.175 120.500 -0.666 0.000 2.950 106 R HA 0.425 4.765 4.340 -0.000 0.000 0.253 106 R C -0.598 175.529 176.300 -0.288 0.000 1.168 106 R CA -0.751 55.118 56.100 -0.385 0.000 1.014 106 R CB 0.670 30.803 30.300 -0.278 0.000 1.228 106 R HN 0.928 nan 8.270 nan 0.000 0.487 107 E N 0.151 120.239 120.200 -0.187 0.000 2.529 107 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 107 E C 0.263 176.799 176.600 -0.107 0.000 0.966 107 E CA 1.397 57.722 56.400 -0.126 0.000 0.937 107 E CB 0.116 29.760 29.700 -0.094 0.000 0.923 107 E HN 0.736 nan 8.360 nan 0.000 0.468 108 G N 4.293 113.048 108.800 -0.074 0.000 2.141 108 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.231 108 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.231 108 G C 0.222 175.104 174.900 -0.030 0.000 0.984 108 G CA 0.125 45.198 45.100 -0.045 0.000 0.660 108 G HN 0.726 nan 8.290 nan 0.000 0.525 109 K N -1.790 118.577 120.400 -0.055 0.000 3.096 109 K HA -0.178 4.142 4.320 -0.000 0.000 0.266 109 K C 0.409 177.024 176.600 0.026 0.000 1.043 109 K CA 0.925 57.220 56.287 0.014 0.000 0.758 109 K CB -1.659 30.949 32.500 0.180 0.000 1.260 109 K HN 0.680 nan 8.250 nan 0.000 0.481 110 V N 1.524 121.332 119.914 -0.176 0.000 2.432 110 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 110 V C 0.260 176.159 176.094 -0.324 0.000 1.043 110 V CA -0.254 61.992 62.300 -0.090 0.000 0.925 110 V CB 0.431 32.196 31.823 -0.096 0.000 0.985 110 V HN 0.069 nan 8.190 nan 0.000 0.466 111 F N 2.787 122.678 119.950 -0.098 0.000 2.450 111 F HA 0.832 5.359 4.527 -0.000 0.000 0.332 111 F C 0.433 176.144 175.800 -0.148 0.000 1.093 111 F CA -0.404 57.501 58.000 -0.158 0.000 1.003 111 F CB 1.917 40.853 39.000 -0.107 0.000 1.151 111 F HN 0.620 nan 8.300 nan 0.000 0.474 112 A N 1.420 124.184 122.820 -0.094 0.000 2.589 112 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 112 A C -1.644 175.829 177.584 -0.186 0.000 1.062 112 A CA -0.615 51.340 52.037 -0.136 0.000 0.686 112 A CB 1.049 19.964 19.000 -0.142 0.000 1.282 112 A HN 1.010 nan 8.150 nan 0.000 0.404 113 A N 0.599 123.259 122.820 -0.268 0.000 2.325 113 A HA 0.673 4.993 4.320 -0.000 0.000 0.333 113 A C 0.686 178.186 177.584 -0.140 0.000 1.155 113 A CA 0.130 51.988 52.037 -0.299 0.000 0.814 113 A CB 0.583 19.119 19.000 -0.774 0.000 1.206 113 A HN 1.977 nan 8.150 nan 0.000 0.482 114 S N 1.424 117.186 115.700 0.104 0.000 3.544 114 S HA 0.250 4.720 4.470 -0.000 0.000 0.227 114 S C 0.657 175.397 174.600 0.233 0.000 1.387 114 S CA 0.141 58.428 58.200 0.144 0.000 1.182 114 S CB -1.509 61.785 63.200 0.156 0.000 1.243 114 S HN 1.007 nan 8.310 nan 0.000 0.467 115 T N -1.445 113.167 114.554 0.096 0.000 2.814 115 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 115 T C 0.034 174.775 174.700 0.068 0.000 0.998 115 T CA -0.795 61.378 62.100 0.122 0.000 0.935 115 T CB 0.779 69.622 68.868 -0.041 0.000 1.167 115 T HN 0.215 nan 8.240 nan 0.000 0.545 116 V N 2.581 122.532 119.914 0.063 0.000 2.327 116 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 116 V C -1.822 174.281 176.094 0.016 0.000 1.019 116 V CA -1.266 61.056 62.300 0.036 0.000 0.814 116 V CB -0.223 31.625 31.823 0.040 0.000 1.040 116 V HN 0.860 nan 8.190 nan 0.000 0.440 120 P HA 0.617 nan 4.420 nan 0.000 0.278 120 P C -1.077 176.150 177.300 -0.121 0.000 1.238 120 P CA -0.795 62.238 63.100 -0.112 0.000 0.794 120 P CB 0.566 32.214 31.700 -0.086 0.000 0.955 121 L N 2.408 123.632 121.223 0.002 0.000 2.354 121 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 121 L C -0.934 176.097 176.870 0.269 0.000 1.005 121 L CA -0.688 54.175 54.840 0.039 0.000 0.819 121 L CB 1.075 43.145 42.059 0.019 0.000 1.311 121 L HN 0.464 nan 8.230 nan 0.000 0.423 122 W N 3.519 124.780 121.300 -0.065 0.000 2.338 122 W HA 0.640 5.300 4.660 -0.000 0.000 0.315 122 W C -0.070 176.364 176.519 -0.141 0.000 1.005 122 W CA -1.059 56.239 57.345 -0.078 0.000 1.380 122 W CB 1.395 30.829 29.460 -0.044 0.000 1.235 122 W HN 0.268 nan 8.180 nan 0.000 0.409 123 V N 0.877 120.738 119.914 -0.089 0.000 3.096 123 V HA 0.684 4.804 4.120 -0.000 0.000 0.319 123 V C 0.415 176.389 176.094 -0.200 0.000 1.103 123 V CA -1.153 61.010 62.300 -0.229 0.000 1.016 123 V CB 1.354 32.838 31.823 -0.565 0.000 1.090 123 V HN 0.302 nan 8.190 nan 0.000 0.449 124 S N 1.649 117.271 115.700 -0.131 0.000 2.560 124 S HA 0.261 4.731 4.470 -0.000 0.000 0.284 124 S C -1.375 173.184 174.600 -0.069 0.000 1.327 124 S CA -0.156 58.002 58.200 -0.070 0.000 1.055 124 S CB 0.639 63.829 63.200 -0.017 0.000 0.868 124 S HN 0.809 nan 8.310 nan 0.000 0.506 125 P HA 0.008 nan 4.420 nan 0.000 0.226 125 P C 0.327 177.666 177.300 0.065 0.000 1.153 125 P CA 0.919 64.026 63.100 0.012 0.000 0.777 125 P CB 0.079 31.776 31.700 -0.004 0.000 0.794 126 Q N -1.228 118.613 119.800 0.068 0.000 2.220 126 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 126 Q C 0.230 176.347 176.000 0.196 0.000 0.865 126 Q CA -0.459 55.415 55.803 0.118 0.000 0.960 126 Q CB -0.076 28.721 28.738 0.099 0.000 1.097 126 Q HN 0.171 nan 8.270 nan 0.000 0.493 127 L N 2.210 123.523 121.223 0.150 0.000 2.525 127 L HA -0.068 4.272 4.340 -0.000 0.000 0.278 127 L C 0.605 177.632 176.870 0.261 0.000 1.218 127 L CA 1.130 56.061 54.840 0.152 0.000 0.878 127 L CB 0.334 42.440 42.059 0.078 0.000 1.127 127 L HN 0.359 nan 8.230 nan 0.000 0.492 128 H N 3.212 122.341 119.070 0.100 0.000 3.881 128 H HA 0.280 4.836 4.556 -0.000 0.000 0.266 128 H C -0.164 175.163 175.328 -0.002 0.000 1.153 128 H CA -0.510 55.569 56.048 0.052 0.000 1.181 128 H CB 0.262 30.052 29.762 0.046 0.000 1.555 128 H HN 0.596 nan 8.280 nan 0.000 0.800 129 R N 1.699 121.940 120.500 -0.432 0.000 2.502 129 R HA 0.507 4.847 4.340 -0.000 0.000 0.298 129 R C -1.569 174.679 176.300 -0.087 0.000 1.018 129 R CA -0.604 55.345 56.100 -0.253 0.000 0.899 129 R CB 2.686 32.796 30.300 -0.317 0.000 1.181 129 R HN -0.029 nan 8.270 nan 0.000 0.444 130 V N 3.024 122.931 119.914 -0.011 0.000 2.394 130 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 130 V C 0.599 176.716 176.094 0.037 0.000 1.031 130 V CA -0.621 61.731 62.300 0.087 0.000 0.881 130 V CB 1.626 33.556 31.823 0.179 0.000 0.982 130 V HN 0.883 nan 8.190 nan 0.000 0.451 131 G N 5.309 114.162 108.800 0.087 0.000 2.332 131 G HA2 0.705 4.665 3.960 -0.000 0.000 0.310 131 G HA3 0.705 4.665 3.960 -0.000 0.000 0.310 131 G C -0.760 174.023 174.900 -0.195 0.000 1.123 131 G CA -0.432 44.638 45.100 -0.051 0.000 0.873 131 G HN 0.616 nan 8.290 nan 0.000 0.460 132 I N 1.355 121.432 120.570 -0.822 0.000 2.465 132 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 132 I C -1.355 174.269 176.117 -0.822 0.000 1.014 132 I CA -0.708 60.013 61.300 -0.966 0.000 1.093 132 I CB 2.401 39.457 38.000 -1.574 0.000 1.267 132 I HN 0.384 nan 8.210 nan 0.000 0.431 133 F N 7.443 127.109 119.950 -0.474 0.000 2.513 133 F HA 0.447 4.974 4.527 -0.000 0.000 0.358 133 F C -0.894 174.759 175.800 -0.245 0.000 1.118 133 F CA -0.787 57.106 58.000 -0.178 0.000 1.037 133 F CB 1.236 40.295 39.000 0.098 0.000 1.276 133 F HN 0.272 nan 8.300 nan 0.000 0.446 134 L N 6.243 127.167 121.223 -0.498 0.000 2.278 134 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 134 L C -0.664 175.991 176.870 -0.358 0.000 1.072 134 L CA 0.306 54.954 54.840 -0.321 0.000 0.819 134 L CB 0.568 42.522 42.059 -0.175 0.000 1.176 134 L HN 0.496 nan 8.230 nan 0.000 0.435 135 D N 4.223 124.531 120.400 -0.152 0.000 2.432 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.265 135 D C 0.955 177.247 176.300 -0.013 0.000 1.160 135 D CA -0.202 53.747 54.000 -0.084 0.000 0.911 135 D CB 1.329 42.175 40.800 0.076 0.000 1.052 135 D HN 0.424 nan 8.370 nan 0.000 0.508 136 V N 2.586 122.511 119.914 0.018 0.000 2.392 136 V HA -0.078 4.042 4.120 -0.000 0.000 0.249 136 V C 1.870 178.013 176.094 0.081 0.000 1.059 136 V CA 1.698 64.055 62.300 0.095 0.000 1.051 136 V CB -0.684 31.239 31.823 0.166 0.000 0.658 136 V HN 0.553 nan 8.190 nan 0.000 0.455 140 S N -0.109 115.607 115.700 0.028 0.000 2.618 140 S HA 0.771 5.241 4.470 -0.000 0.000 0.277 140 S C -0.773 173.825 174.600 -0.003 0.000 1.138 140 S CA -0.855 57.367 58.200 0.035 0.000 0.844 140 S CB 2.769 65.997 63.200 0.046 0.000 1.127 140 S HN 0.271 nan 8.310 nan 0.000 0.474 141 I N 0.930 121.522 120.570 0.038 0.000 2.548 141 I HA 0.731 4.901 4.170 -0.000 0.000 0.287 141 I C -0.905 175.248 176.117 0.061 0.000 1.103 141 I CA -0.667 60.608 61.300 -0.042 0.000 1.049 141 I CB 1.425 39.313 38.000 -0.186 0.000 1.232 141 I HN 1.110 nan 8.210 nan 0.000 0.429 142 A N 6.439 129.242 122.820 -0.028 0.000 2.337 142 A HA 0.863 5.183 4.320 -0.000 0.000 0.331 142 A C -1.642 175.789 177.584 -0.255 0.000 1.137 142 A CA -0.355 51.684 52.037 0.004 0.000 0.807 142 A CB 0.917 19.979 19.000 0.103 0.000 1.250 142 A HN 0.589 nan 8.150 nan 0.000 0.468 143 F N 0.265 120.097 119.950 -0.197 0.000 2.495 143 F HA 0.685 5.212 4.527 -0.000 0.000 0.327 143 F C -0.716 174.875 175.800 -0.349 0.000 1.103 143 F CA -0.188 57.738 58.000 -0.123 0.000 0.949 143 F CB 1.827 40.813 39.000 -0.022 0.000 1.142 143 F HN 0.488 nan 8.300 nan 0.000 0.457 144 Y N 0.318 120.717 120.300 0.166 0.000 2.553 144 Y HA 0.319 4.869 4.550 -0.000 0.000 0.347 144 Y C -0.287 175.674 175.900 0.101 0.000 1.019 144 Y CA -1.490 56.683 58.100 0.122 0.000 1.032 144 Y CB 1.409 39.950 38.460 0.136 0.000 1.284 144 Y HN 0.456 nan 8.280 nan 0.000 0.466 145 N N 0.917 119.757 118.700 0.234 0.000 2.411 145 N HA 0.101 4.841 4.740 -0.000 0.000 0.259 145 N C 0.336 175.917 175.510 0.119 0.000 1.103 145 N CA 0.145 53.272 53.050 0.127 0.000 0.954 145 N CB 1.441 39.974 38.487 0.076 0.000 1.085 145 N HN 0.554 nan 8.380 nan 0.000 0.485 146 V N 2.728 122.683 119.914 0.068 0.000 3.078 146 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 146 V C 1.789 177.898 176.094 0.025 0.000 1.122 146 V CA 1.291 63.625 62.300 0.056 0.000 1.141 146 V CB -0.543 31.301 31.823 0.035 0.000 0.735 146 V HN 0.620 nan 8.190 nan 0.000 0.498 147 S N 1.059 116.761 115.700 0.003 0.000 2.489 147 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 147 S C 1.243 175.870 174.600 0.045 0.000 0.995 147 S CA 1.217 59.435 58.200 0.030 0.000 0.934 147 S CB -0.104 63.123 63.200 0.045 0.000 0.771 147 S HN 0.961 nan 8.310 nan 0.000 0.522 148 D N -2.144 118.286 120.400 0.050 0.000 2.475 148 D HA 0.200 4.840 4.640 -0.000 0.000 0.306 148 D C 0.906 177.241 176.300 0.059 0.000 1.304 148 D CA 0.465 54.494 54.000 0.049 0.000 0.862 148 D CB -0.754 40.075 40.800 0.049 0.000 1.306 148 D HN 0.207 nan 8.370 nan 0.000 0.494 149 G N 0.272 109.119 108.800 0.079 0.000 2.155 149 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 149 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 149 G C 0.460 175.487 174.900 0.211 0.000 0.983 149 G CA 0.193 45.355 45.100 0.103 0.000 0.676 149 G HN 0.535 nan 8.290 nan 0.000 0.528 150 C N 1.530 120.937 119.300 0.179 0.000 2.653 150 C HA 0.375 4.835 4.460 -0.000 0.000 0.421 150 C C 1.201 176.327 174.990 0.227 0.000 1.334 150 C CA -0.698 58.425 59.018 0.176 0.000 1.885 150 C CB -0.226 27.575 27.740 0.100 0.000 2.645 150 C HN 0.476 nan 8.230 nan 0.000 0.601 151 H N 3.364 122.481 119.070 0.078 0.000 2.803 151 H HA 0.186 4.742 4.556 -0.000 0.000 0.330 151 H C 0.334 175.603 175.328 -0.098 0.000 1.057 151 H CA 0.424 56.393 56.048 -0.132 0.000 1.458 151 H CB 0.606 30.270 29.762 -0.163 0.000 1.470 151 H HN 0.686 nan 8.280 nan 0.000 0.560 152 I N 4.266 124.453 120.570 -0.638 0.000 2.726 152 I HA 0.018 4.188 4.170 -0.000 0.000 0.243 152 I C -0.355 175.481 176.117 -0.469 0.000 1.082 152 I CA 0.280 61.355 61.300 -0.375 0.000 1.447 152 I CB 0.369 38.296 38.000 -0.122 0.000 1.250 152 I HN 0.439 nan 8.210 nan 0.000 0.453 153 Y N -0.235 119.640 120.300 -0.708 0.000 2.592 153 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 153 Y C -1.250 174.547 175.900 -0.170 0.000 1.136 153 Y CA -0.903 56.924 58.100 -0.454 0.000 1.042 153 Y CB 1.934 40.155 38.460 -0.398 0.000 1.325 153 Y HN -0.242 nan 8.280 nan 0.000 0.457 154 T N 5.256 119.296 114.554 -0.857 0.000 2.881 154 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 154 T C -1.476 172.903 174.700 -0.535 0.000 1.000 154 T CA -0.409 61.508 62.100 -0.305 0.000 0.978 154 T CB 0.535 69.354 68.868 -0.082 0.000 0.997 154 T HN 0.341 nan 8.240 nan 0.000 0.443 155 F N 3.474 123.412 119.950 -0.021 0.000 2.404 155 F HA 0.650 5.177 4.527 -0.000 0.000 0.339 155 F C 0.617 176.418 175.800 0.002 0.000 1.105 155 F CA -1.057 56.989 58.000 0.076 0.000 1.087 155 F CB 0.868 39.970 39.000 0.170 0.000 1.143 155 F HN 0.439 nan 8.300 nan 0.000 0.491 156 I N -1.666 119.016 120.570 0.186 0.000 2.957 156 I HA 0.554 4.724 4.170 -0.000 0.000 0.310 156 I C -0.370 175.821 176.117 0.123 0.000 1.063 156 I CA -0.995 60.368 61.300 0.105 0.000 1.033 156 I CB 1.938 39.960 38.000 0.036 0.000 1.230 156 I HN 0.782 nan 8.210 nan 0.000 0.447 157 E N 2.199 122.454 120.200 0.092 0.000 2.476 157 E HA -0.224 4.126 4.350 -0.000 0.000 0.251 157 E C -0.147 176.529 176.600 0.126 0.000 1.130 157 E CA 0.640 57.097 56.400 0.096 0.000 0.736 157 E CB -1.589 28.161 29.700 0.084 0.000 1.298 157 E HN 0.686 nan 8.360 nan 0.000 0.400 158 I N -1.905 118.747 120.570 0.137 0.000 2.638 158 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 158 I C -1.629 174.636 176.117 0.247 0.000 1.088 158 I CA -2.043 59.367 61.300 0.183 0.000 1.397 158 I CB 0.365 38.417 38.000 0.088 0.000 1.414 158 I HN -0.248 nan 8.210 nan 0.000 0.566 159 P HA 0.051 nan 4.420 nan 0.000 0.271 159 P C -0.162 177.325 177.300 0.312 0.000 1.216 159 P CA -0.123 63.118 63.100 0.234 0.000 0.771 159 P CB 1.440 33.230 31.700 0.150 0.000 0.864 160 V N 0.248 120.275 119.914 0.189 0.000 2.572 160 V HA 0.209 4.329 4.120 -0.000 0.000 0.274 160 V C 0.615 176.737 176.094 0.047 0.000 1.075 160 V CA -0.274 62.134 62.300 0.180 0.000 1.237 160 V CB -0.697 31.253 31.823 0.211 0.000 1.517 160 V HN 0.505 nan 8.190 nan 0.000 0.616 161 C N 1.268 120.545 119.300 -0.037 0.000 2.912 161 C HA 0.429 4.889 4.460 -0.000 0.000 0.274 161 C C 0.941 175.865 174.990 -0.110 0.000 1.248 161 C CA 0.516 59.500 59.018 -0.058 0.000 1.694 161 C CB -1.188 26.518 27.740 -0.057 0.000 2.024 161 C HN 0.961 nan 8.230 nan 0.000 0.605 162 E N 0.187 120.264 120.200 -0.204 0.000 2.412 162 E HA 0.440 4.790 4.350 -0.000 0.000 0.279 162 E C -3.239 173.170 176.600 -0.317 0.000 0.984 162 E CA -1.851 54.408 56.400 -0.234 0.000 0.788 162 E CB 0.592 30.134 29.700 -0.263 0.000 1.277 162 E HN -0.181 nan 8.360 nan 0.000 0.455 163 P HA -0.070 nan 4.420 nan 0.000 0.264 163 P C -1.328 175.844 177.300 -0.213 0.000 1.179 163 P CA 0.330 63.349 63.100 -0.136 0.000 0.763 163 P CB 0.236 31.870 31.700 -0.110 0.000 0.806 164 W N 3.565 124.884 121.300 0.033 0.000 2.391 164 W HA 0.326 4.986 4.660 -0.000 0.000 0.311 164 W C 0.420 176.951 176.519 0.020 0.000 1.087 164 W CA -0.615 56.764 57.345 0.056 0.000 1.209 164 W CB 1.042 30.595 29.460 0.154 0.000 1.273 164 W HN 0.027 nan 8.180 nan 0.000 0.482 165 R N 3.791 124.442 120.500 0.251 0.000 2.294 165 R HA 0.348 4.688 4.340 -0.000 0.000 0.319 165 R C -2.527 173.902 176.300 0.215 0.000 0.984 165 R CA -2.627 53.543 56.100 0.117 0.000 0.861 165 R CB 0.665 31.018 30.300 0.088 0.000 1.104 165 R HN 0.130 nan 8.270 nan 0.000 0.451 166 P HA -0.043 nan 4.420 nan 0.000 0.262 166 P C -0.695 176.714 177.300 0.181 0.000 1.182 166 P CA 0.366 63.510 63.100 0.072 0.000 0.761 166 P CB 0.193 31.750 31.700 -0.238 0.000 0.795 167 F N 5.033 124.945 119.950 -0.063 0.000 2.470 167 F HA 0.698 5.225 4.527 -0.000 0.000 0.329 167 F C -0.874 174.742 175.800 -0.306 0.000 1.072 167 F CA -0.459 57.565 58.000 0.038 0.000 0.989 167 F CB 0.812 39.955 39.000 0.240 0.000 1.193 167 F HN 0.178 nan 8.300 nan 0.000 0.481 168 F N 2.596 122.266 119.950 -0.467 0.000 2.641 168 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 168 F C -0.599 174.968 175.800 -0.388 0.000 1.105 168 F CA -0.790 57.145 58.000 -0.109 0.000 0.964 168 F CB 1.745 40.916 39.000 0.284 0.000 1.294 168 F HN 0.652 nan 8.300 nan 0.000 0.442 169 A N 1.734 124.699 122.820 0.241 0.000 2.574 169 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 169 A C -2.071 175.731 177.584 0.364 0.000 1.062 169 A CA -0.485 51.660 52.037 0.180 0.000 0.686 169 A CB 2.070 21.096 19.000 0.043 0.000 1.285 169 A HN 0.969 nan 8.150 nan 0.000 0.403 170 H N 1.300 120.464 119.070 0.157 0.000 3.112 170 H HA 0.574 5.130 4.556 -0.000 0.000 0.347 170 H C -2.043 173.307 175.328 0.036 0.000 1.188 170 H CA -0.308 55.782 56.048 0.070 0.000 1.240 170 H CB 1.651 31.325 29.762 -0.147 0.000 1.920 170 H HN 0.814 nan 8.280 nan 0.000 0.535 171 K N 4.222 124.314 120.400 -0.513 0.000 2.513 171 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 171 K C -0.605 175.692 176.600 -0.505 0.000 0.939 171 K CA -0.720 55.390 56.287 -0.295 0.000 0.793 171 K CB 2.037 34.444 32.500 -0.155 0.000 1.241 171 K HN 0.644 nan 8.250 nan 0.000 0.431 172 R N 0.761 121.157 120.500 -0.173 0.000 2.827 172 R HA 0.050 4.390 4.340 -0.000 0.000 0.269 172 R C 1.241 177.486 176.300 -0.091 0.000 1.048 172 R CA 0.939 56.999 56.100 -0.068 0.000 1.173 172 R CB 0.392 30.726 30.300 0.056 0.000 1.070 172 R HN 0.906 nan 8.270 nan 0.000 0.498 173 G N -0.571 108.201 108.800 -0.048 0.000 2.545 173 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 173 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 173 G C -0.147 174.738 174.900 -0.024 0.000 1.144 173 G CA 0.667 45.742 45.100 -0.042 0.000 0.813 173 G HN 0.610 nan 8.290 nan 0.000 0.531 174 S N -1.989 113.706 115.700 -0.008 0.000 2.643 174 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 174 S C 0.458 175.062 174.600 0.007 0.000 1.166 174 S CA -0.443 57.755 58.200 -0.003 0.000 0.815 174 S CB 1.209 64.408 63.200 -0.002 0.000 1.139 174 S HN 0.066 nan 8.310 nan 0.000 0.472 175 Q N 0.277 120.080 119.800 0.006 0.000 2.181 175 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 175 Q C 0.606 176.615 176.000 0.015 0.000 0.980 175 Q CA 1.907 57.717 55.803 0.012 0.000 0.862 175 Q CB -0.301 28.442 28.738 0.009 0.000 0.905 175 Q HN 0.667 nan 8.270 nan 0.000 0.429 176 D N 0.618 121.025 120.400 0.012 0.000 2.305 176 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 176 D C 0.094 176.403 176.300 0.016 0.000 0.974 176 D CA 0.286 54.293 54.000 0.012 0.000 0.871 176 D CB -0.228 40.577 40.800 0.008 0.000 0.947 176 D HN 0.132 nan 8.370 nan 0.000 0.516 177 D N 1.560 121.972 120.400 0.020 0.000 2.662 177 D HA -0.119 4.521 4.640 -0.000 0.000 0.237 177 D C 0.549 176.871 176.300 0.036 0.000 1.154 177 D CA 0.612 54.630 54.000 0.029 0.000 0.861 177 D CB 0.480 41.301 40.800 0.034 0.000 1.146 177 D HN 0.037 nan 8.370 nan 0.000 0.518 178 Q N 1.704 121.521 119.800 0.027 0.000 2.204 178 Q HA 0.074 4.413 4.340 -0.000 0.000 0.209 178 Q C 0.274 176.280 176.000 0.011 0.000 0.861 178 Q CA -0.277 55.535 55.803 0.014 0.000 0.971 178 Q CB 0.273 29.014 28.738 0.005 0.000 1.095 178 Q HN 0.559 nan 8.270 nan 0.000 0.486 179 S N 1.157 116.885 115.700 0.046 0.000 2.572 179 S HA 0.437 4.907 4.470 -0.000 0.000 0.279 179 S C 0.172 174.754 174.600 -0.029 0.000 1.341 179 S CA -0.562 57.669 58.200 0.051 0.000 1.043 179 S CB 0.528 63.803 63.200 0.125 0.000 0.887 179 S HN 0.358 nan 8.310 nan 0.000 0.516 180 I N -1.478 119.023 120.570 -0.115 0.000 3.006 180 I HA 0.668 4.838 4.170 -0.000 0.000 0.306 180 I C -1.847 174.090 176.117 -0.299 0.000 1.250 180 I CA -1.545 59.566 61.300 -0.315 0.000 0.996 180 I CB 1.610 39.471 38.000 -0.231 0.000 1.261 180 I HN 0.496 nan 8.210 nan 0.000 0.442 181 L N 3.337 124.243 121.223 -0.529 0.000 2.296 181 L HA 0.680 5.020 4.340 -0.000 0.000 0.286 181 L C -0.062 176.750 176.870 -0.097 0.000 1.023 181 L CA 0.199 54.831 54.840 -0.345 0.000 0.812 181 L CB 1.708 43.430 42.059 -0.561 0.000 1.223 181 L HN 0.844 nan 8.230 nan 0.000 0.421 182 S N 3.669 119.410 115.700 0.069 0.000 2.538 182 S HA 0.754 5.224 4.470 -0.000 0.000 0.288 182 S C -0.423 174.289 174.600 0.188 0.000 1.108 182 S CA -0.838 57.464 58.200 0.170 0.000 0.971 182 S CB 1.098 64.355 63.200 0.094 0.000 1.041 182 S HN 0.352 nan 8.310 nan 0.000 0.483 183 I N 1.411 122.080 120.570 0.166 0.000 2.662 183 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 183 I C -0.159 176.016 176.117 0.095 0.000 1.046 183 I CA -0.597 60.754 61.300 0.085 0.000 1.361 183 I CB 0.789 38.704 38.000 -0.142 0.000 1.429 183 I HN 0.665 nan 8.210 nan 0.000 0.558 184 C N 5.164 124.540 119.300 0.127 0.000 2.239 184 C HA 0.446 4.906 4.460 -0.000 0.000 0.323 184 C C 1.133 176.192 174.990 0.115 0.000 1.205 184 C CA -0.144 58.945 59.018 0.118 0.000 1.584 184 C CB -0.449 27.372 27.740 0.135 0.000 2.201 184 C HN 1.065 nan 8.230 nan 0.000 0.475 185 S N 2.329 118.081 115.700 0.086 0.000 4.110 185 S HA -0.205 4.265 4.470 -0.000 0.000 0.573 185 S C 0.557 175.203 174.600 0.076 0.000 1.936 185 S CA 2.213 60.458 58.200 0.076 0.000 4.227 185 S CB -0.949 62.300 63.200 0.082 0.000 0.327 185 S HN 1.752 nan 8.310 nan 0.000 0.532 186 V N -1.318 118.644 119.914 0.079 0.000 3.446 186 V HA 0.811 4.931 4.120 -0.000 0.000 0.315 186 V C -0.324 175.811 176.094 0.069 0.000 1.645 186 V CA -0.482 61.862 62.300 0.072 0.000 0.937 186 V CB 0.757 32.611 31.823 0.052 0.000 0.999 186 V HN 1.616 nan 8.190 nan 0.000 0.484 187 I N -2.008 118.593 120.570 0.052 0.000 3.298 187 I HA 0.936 5.106 4.170 -0.000 0.000 0.315 187 I C -1.040 175.094 176.117 0.028 0.000 1.293 187 I CA -0.537 60.788 61.300 0.041 0.000 0.926 187 I CB 2.111 40.136 38.000 0.042 0.000 1.321 187 I HN 0.996 nan 8.210 nan 0.000 0.487 188 N N 0.000 118.713 118.700 0.021 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.058 53.050 0.013 0.000 0.885 188 N CB 0.000 38.494 38.487 0.012 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667