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 1b2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.696 177.584 0.186 0.000 1.274 2 A CA 0.000 52.133 52.037 0.160 0.000 0.836 2 A CB 0.000 19.061 19.000 0.103 0.000 0.831 3 F N 2.853 122.873 119.950 0.118 0.000 2.578 3 F HA 0.487 5.018 4.527 0.006 0.000 0.376 3 F C 0.627 176.469 175.800 0.069 0.000 1.085 3 F CA 1.219 59.277 58.000 0.097 0.000 1.260 3 F CB 0.731 39.791 39.000 0.099 0.000 1.095 3 F HN 0.457 nan 8.300 nan 0.000 0.573 4 S N 5.726 120.996 115.700 -0.716 0.000 2.569 4 S HA 0.793 5.266 4.470 0.006 0.000 0.280 4 S C -1.342 172.854 174.600 -0.673 0.000 1.111 4 S CA -0.901 56.975 58.200 -0.539 0.000 0.887 4 S CB 1.595 64.668 63.200 -0.212 0.000 1.095 4 S HN 0.837 nan 8.310 nan 0.000 0.476 5 V N 1.719 121.433 119.914 -0.334 0.000 2.823 5 V HA 0.683 4.807 4.120 0.006 0.000 0.312 5 V C -1.417 174.663 176.094 -0.025 0.000 1.072 5 V CA -0.717 61.497 62.300 -0.144 0.000 0.937 5 V CB 1.949 33.817 31.823 0.074 0.000 1.013 5 V HN 1.049 nan 8.190 nan 0.000 0.430 6 N N 3.845 122.506 118.700 -0.065 0.000 2.310 6 N HA 0.572 5.316 4.740 0.006 0.000 0.292 6 N C -2.196 173.255 175.510 -0.099 0.000 1.049 6 N CA -0.152 52.842 53.050 -0.094 0.000 0.849 6 N CB 2.357 40.754 38.487 -0.150 0.000 1.532 6 N HN 0.756 nan 8.380 nan 0.000 0.479 7 Y N -0.465 119.677 120.300 -0.264 0.000 2.521 7 Y HA 0.364 4.917 4.550 0.006 0.000 0.332 7 Y C -0.657 175.112 175.900 -0.219 0.000 1.121 7 Y CA -1.213 56.662 58.100 -0.375 0.000 1.037 7 Y CB 0.510 38.596 38.460 -0.624 0.000 1.330 7 Y HN 0.242 nan 8.280 nan 0.000 0.452 8 D N 1.714 122.074 120.400 -0.067 0.000 2.443 8 D HA -0.010 4.634 4.640 0.006 0.000 0.239 8 D C 1.110 177.360 176.300 -0.083 0.000 1.136 8 D CA 1.089 55.035 54.000 -0.089 0.000 0.879 8 D CB 1.542 42.335 40.800 -0.012 0.000 1.195 8 D HN 0.823 nan 8.370 nan 0.000 0.443 9 S N 1.732 117.341 115.700 -0.152 0.000 2.447 9 S HA -0.142 4.332 4.470 0.006 0.000 0.233 9 S C 1.751 176.292 174.600 -0.097 0.000 1.006 9 S CA 0.784 58.937 58.200 -0.078 0.000 0.957 9 S CB -0.099 63.043 63.200 -0.096 0.000 0.773 9 S HN 0.421 nan 8.310 nan 0.000 0.507 10 S N 1.256 116.778 115.700 -0.298 0.000 2.469 10 S HA 0.077 4.551 4.470 0.006 0.000 0.238 10 S C 0.707 174.957 174.600 -0.582 0.000 0.998 10 S CA 0.863 58.792 58.200 -0.451 0.000 0.957 10 S CB -0.508 62.256 63.200 -0.726 0.000 0.764 10 S HN 0.646 nan 8.310 nan 0.000 0.514 11 F N 1.268 121.101 119.950 -0.195 0.000 2.727 11 F HA 0.355 4.886 4.527 0.008 0.000 0.302 11 F C 2.168 177.929 175.800 -0.065 0.000 1.097 11 F CA -0.682 57.083 58.000 -0.391 0.000 1.330 11 F CB -0.867 37.638 39.000 -0.825 0.000 1.084 11 F HN 0.199 nan 8.300 nan 0.000 0.578 12 G N 0.375 109.302 108.800 0.212 0.000 2.442 12 G HA2 -0.197 3.767 3.960 0.006 0.000 0.219 12 G HA3 -0.197 3.767 3.960 0.006 0.000 0.219 12 G C 1.927 176.971 174.900 0.239 0.000 1.141 12 G CA 0.939 46.187 45.100 0.246 0.000 0.763 12 G HN 0.484 nan 8.290 nan 0.000 0.554 13 G N -1.403 107.568 108.800 0.286 0.000 3.042 13 G HA2 0.291 4.255 3.960 0.006 0.000 0.212 13 G HA3 0.291 4.255 3.960 0.006 0.000 0.212 13 G C -0.101 175.002 174.900 0.339 0.000 1.166 13 G CA -0.508 44.743 45.100 0.252 0.000 0.767 13 G HN 0.240 nan 8.290 nan 0.000 0.546 14 Y N 1.818 122.269 120.300 0.251 0.000 2.309 14 Y HA 0.374 4.927 4.550 0.005 0.000 0.327 14 Y C 1.258 177.291 175.900 0.220 0.000 1.172 14 Y CA -1.558 56.715 58.100 0.289 0.000 1.280 14 Y CB 1.219 39.957 38.460 0.463 0.000 1.234 14 Y HN 0.087 nan 8.280 nan 0.000 0.512 15 S N 2.548 118.386 115.700 0.231 0.000 2.573 15 S HA 0.091 4.565 4.470 0.006 0.000 0.277 15 S C 1.287 175.947 174.600 0.100 0.000 1.346 15 S CA -0.550 57.711 58.200 0.101 0.000 1.034 15 S CB 0.299 63.547 63.200 0.081 0.000 0.879 15 S HN 0.665 nan 8.310 nan 0.000 0.528 16 I N 0.999 121.458 120.570 -0.185 0.000 2.208 16 I HA -0.228 3.946 4.170 0.006 0.000 0.245 16 I C 2.628 178.813 176.117 0.113 0.000 1.097 16 I CA 2.253 63.443 61.300 -0.182 0.000 1.363 16 I CB -0.706 37.142 38.000 -0.252 0.000 1.051 16 I HN 0.926 nan 8.210 nan 0.000 0.413 17 H N 1.183 120.254 119.070 0.003 0.000 2.352 17 H HA -0.208 4.351 4.556 0.005 0.000 0.299 17 H C 1.793 177.157 175.328 0.059 0.000 1.097 17 H CA 2.141 58.197 56.048 0.014 0.000 1.311 17 H CB -0.063 29.689 29.762 -0.016 0.000 1.377 17 H HN 0.231 nan 8.280 nan 0.000 0.504 18 D N -0.746 119.705 120.400 0.085 0.000 2.144 18 D HA -0.166 4.478 4.640 0.006 0.000 0.200 18 D C 1.857 178.252 176.300 0.158 0.000 0.978 18 D CA 1.091 55.117 54.000 0.044 0.000 0.833 18 D CB -0.580 40.266 40.800 0.076 0.000 0.961 18 D HN 0.480 nan 8.370 nan 0.000 0.470 19 Y N 1.395 121.853 120.300 0.264 0.000 2.114 19 Y HA -0.136 4.417 4.550 0.006 0.000 0.284 19 Y C 2.114 178.021 175.900 0.013 0.000 1.143 19 Y CA 1.377 59.596 58.100 0.198 0.000 1.135 19 Y CB -0.439 38.092 38.460 0.118 0.000 0.980 19 Y HN -0.106 nan 8.280 nan 0.000 0.499 20 L N -0.360 120.783 121.223 -0.134 0.000 2.131 20 L HA -0.144 4.199 4.340 0.006 0.000 0.210 20 L C 2.691 179.439 176.870 -0.204 0.000 1.092 20 L CA 1.157 55.834 54.840 -0.272 0.000 0.759 20 L CB -1.164 40.793 42.059 -0.169 0.000 0.903 20 L HN 0.438 nan 8.230 nan 0.000 0.435 21 G N -0.839 107.818 108.800 -0.239 0.000 2.418 21 G HA2 -0.246 3.717 3.960 0.006 0.000 0.217 21 G HA3 -0.246 3.717 3.960 0.006 0.000 0.217 21 G C 1.500 176.312 174.900 -0.147 0.000 1.158 21 G CA 0.311 45.286 45.100 -0.209 0.000 0.771 21 G HN 0.373 nan 8.290 nan 0.000 0.545 22 Q N -1.079 118.630 119.800 -0.151 0.000 2.084 22 Q HA -0.155 4.189 4.340 0.006 0.000 0.202 22 Q C 2.226 178.120 176.000 -0.176 0.000 0.978 22 Q CA 1.330 57.059 55.803 -0.123 0.000 0.844 22 Q CB -0.276 28.444 28.738 -0.031 0.000 0.898 22 Q HN 0.689 nan 8.270 nan 0.000 0.426 23 W N 1.255 122.245 121.300 -0.515 0.000 2.335 23 W HA -0.257 4.405 4.660 0.003 0.000 0.311 23 W C 2.245 178.666 176.519 -0.163 0.000 1.213 23 W CA 2.188 59.287 57.345 -0.410 0.000 1.274 23 W CB -0.283 28.772 29.460 -0.674 0.000 1.148 23 W HN 0.103 nan 8.180 nan 0.000 0.498 24 A N -0.213 122.574 122.820 -0.054 0.000 1.930 24 A HA -0.183 4.141 4.320 0.006 0.000 0.217 24 A C 2.082 179.549 177.584 -0.195 0.000 1.175 24 A CA 2.266 54.211 52.037 -0.153 0.000 0.627 24 A CB -1.453 17.570 19.000 0.039 0.000 0.815 24 A HN 0.395 nan 8.150 nan 0.000 0.443 25 S N -1.150 114.462 115.700 -0.147 0.000 2.489 25 S HA -0.071 4.403 4.470 0.006 0.000 0.228 25 S C 1.670 176.188 174.600 -0.138 0.000 0.995 25 S CA 1.689 59.821 58.200 -0.114 0.000 0.934 25 S CB -0.633 62.520 63.200 -0.078 0.000 0.771 25 S HN 0.457 nan 8.310 nan 0.000 0.522 26 T N 1.040 115.479 114.554 -0.192 0.000 2.937 26 T HA 0.165 4.518 4.350 0.006 0.000 0.260 26 T C 1.186 175.746 174.700 -0.232 0.000 1.051 26 T CA 0.912 62.901 62.100 -0.185 0.000 1.141 26 T CB -0.453 68.316 68.868 -0.165 0.000 0.879 26 T HN 0.501 nan 8.240 nan 0.000 0.459 27 F N 1.826 121.417 119.950 -0.598 0.000 2.206 27 F HA 0.251 4.781 4.527 0.005 0.000 0.298 27 F C 1.593 177.186 175.800 -0.345 0.000 1.090 27 F CA 1.104 58.750 58.000 -0.591 0.000 1.323 27 F CB -0.504 37.802 39.000 -1.157 0.000 1.028 27 F HN 0.368 nan 8.300 nan 0.000 0.492 28 G N 0.187 108.904 108.800 -0.138 0.000 2.496 28 G HA2 -0.248 3.716 3.960 0.006 0.000 0.243 28 G HA3 -0.248 3.716 3.960 0.006 0.000 0.243 28 G C -1.239 173.662 174.900 0.001 0.000 1.176 28 G CA 0.040 45.068 45.100 -0.121 0.000 0.940 28 G HN 0.563 nan 8.290 nan 0.000 0.573 29 D N -0.949 119.409 120.400 -0.070 0.000 2.788 29 D HA 0.531 5.174 4.640 0.006 0.000 0.247 29 D C 0.901 177.177 176.300 -0.040 0.000 1.236 29 D CA -0.032 53.976 54.000 0.013 0.000 0.898 29 D CB 1.639 42.441 40.800 0.004 0.000 1.401 29 D HN 0.545 nan 8.370 nan 0.000 0.549 30 V N 3.755 123.681 119.914 0.020 0.000 3.305 30 V HA -0.065 4.059 4.120 0.006 0.000 0.269 30 V C 0.926 177.046 176.094 0.044 0.000 1.157 30 V CA 0.839 63.137 62.300 -0.003 0.000 1.157 30 V CB -1.518 30.362 31.823 0.096 0.000 0.772 30 V HN 0.844 nan 8.190 nan 0.000 0.498 31 N N 0.977 119.705 118.700 0.047 0.000 2.705 31 N HA -0.290 4.453 4.740 0.006 0.000 0.255 31 N C -0.017 175.558 175.510 0.108 0.000 1.008 31 N CA 0.673 53.758 53.050 0.059 0.000 0.742 31 N CB -1.806 36.696 38.487 0.025 0.000 0.906 31 N HN 0.786 nan 8.380 nan 0.000 0.541 32 H N 0.172 119.281 119.070 0.065 0.000 2.982 32 H HA 0.409 4.967 4.556 0.003 0.000 0.261 32 H C 0.152 175.602 175.328 0.202 0.000 1.603 32 H CA 0.750 56.875 56.048 0.129 0.000 1.398 32 H CB -0.098 29.763 29.762 0.166 0.000 1.693 32 H HN 0.370 nan 8.280 nan 0.000 0.535 33 T N 0.779 115.375 114.554 0.069 0.000 2.865 33 T HA 0.179 4.533 4.350 0.006 0.000 0.294 33 T C 0.020 174.726 174.700 0.010 0.000 1.119 33 T CA -1.364 60.799 62.100 0.105 0.000 1.007 33 T CB 1.048 69.988 68.868 0.121 0.000 1.225 33 T HN 0.412 nan 8.240 nan 0.000 0.515 34 N N 0.458 119.180 118.700 0.037 0.000 2.236 34 N HA 0.236 4.980 4.740 0.006 0.000 0.274 34 N C 1.549 177.070 175.510 0.019 0.000 1.339 34 N CA 2.028 55.093 53.050 0.026 0.000 0.845 34 N CB -0.544 37.975 38.487 0.053 0.000 1.091 34 N HN 1.391 nan 8.380 nan 0.000 0.489 35 G N 3.151 111.957 108.800 0.010 0.000 2.176 35 G HA2 -0.289 3.675 3.960 0.006 0.000 0.253 35 G HA3 -0.289 3.675 3.960 0.006 0.000 0.253 35 G C 0.406 175.308 174.900 0.003 0.000 0.979 35 G CA 0.411 45.520 45.100 0.014 0.000 0.641 35 G HN 0.700 nan 8.290 nan 0.000 0.530 36 N N -0.981 117.709 118.700 -0.017 0.000 2.232 36 N HA 0.378 5.122 4.740 0.006 0.000 0.240 36 N C -0.360 175.119 175.510 -0.053 0.000 1.307 36 N CA -0.095 52.942 53.050 -0.020 0.000 0.859 36 N CB 1.906 40.389 38.487 -0.005 0.000 1.260 36 N HN 0.213 nan 8.380 nan 0.000 0.501 37 V N 1.745 121.605 119.914 -0.091 0.000 2.385 37 V HA 0.410 4.533 4.120 0.006 0.000 0.269 37 V C 0.634 176.712 176.094 -0.028 0.000 1.043 37 V CA -0.144 62.069 62.300 -0.145 0.000 0.906 37 V CB 0.695 32.340 31.823 -0.298 0.000 0.995 37 V HN 0.330 nan 8.190 nan 0.000 0.467 38 T N -0.118 114.441 114.554 0.008 0.000 2.762 38 T HA 0.313 4.667 4.350 0.006 0.000 0.272 38 T C 0.846 175.590 174.700 0.073 0.000 0.982 38 T CA -0.496 61.630 62.100 0.044 0.000 1.013 38 T CB 1.479 70.368 68.868 0.035 0.000 1.309 38 T HN 0.443 nan 8.240 nan 0.000 0.572 39 D N -0.014 120.429 120.400 0.072 0.000 2.178 39 D HA -0.109 4.535 4.640 0.006 0.000 0.201 39 D C 2.182 178.521 176.300 0.064 0.000 0.980 39 D CA 1.321 55.368 54.000 0.079 0.000 0.842 39 D CB -0.177 40.663 40.800 0.066 0.000 0.948 39 D HN 0.662 nan 8.370 nan 0.000 0.472 40 A N 1.429 124.276 122.820 0.046 0.000 1.972 40 A HA -0.187 4.137 4.320 0.006 0.000 0.219 40 A C 1.392 178.996 177.584 0.034 0.000 1.169 40 A CA 1.566 53.619 52.037 0.026 0.000 0.635 40 A CB -0.177 18.831 19.000 0.012 0.000 0.810 40 A HN 0.360 nan 8.150 nan 0.000 0.446 41 N N -1.772 116.972 118.700 0.074 0.000 2.351 41 N HA 0.194 4.937 4.740 0.006 0.000 0.254 41 N C 0.200 175.866 175.510 0.260 0.000 1.241 41 N CA 0.534 53.656 53.050 0.120 0.000 0.883 41 N CB 0.094 38.645 38.487 0.107 0.000 1.202 41 N HN 0.071 nan 8.380 nan 0.000 0.512 42 S N -0.760 115.061 115.700 0.203 0.000 2.492 42 S HA 0.417 4.890 4.470 0.006 0.000 0.218 42 S C 1.045 175.715 174.600 0.117 0.000 1.016 42 S CA 0.290 58.635 58.200 0.241 0.000 0.916 42 S CB 0.054 63.393 63.200 0.232 0.000 0.791 42 S HN 0.831 nan 8.310 nan 0.000 0.513 43 G N 0.614 109.414 108.800 -0.001 0.000 2.601 43 G HA2 0.141 4.105 3.960 0.006 0.000 0.252 43 G HA3 0.141 4.105 3.960 0.006 0.000 0.252 43 G C -0.052 174.765 174.900 -0.139 0.000 1.294 43 G CA -0.467 44.500 45.100 -0.222 0.000 0.912 43 G HN 1.050 nan 8.290 nan 0.000 0.574 44 G N -2.511 106.056 108.800 -0.388 0.000 2.623 44 G HA2 0.720 4.683 3.960 0.006 0.000 0.290 44 G HA3 0.720 4.683 3.960 0.006 0.000 0.290 44 G C -1.399 173.439 174.900 -0.103 0.000 1.437 44 G CA -0.531 44.557 45.100 -0.020 0.000 0.798 44 G HN 0.871 nan 8.290 nan 0.000 0.488 45 F N -0.285 119.825 119.950 0.266 0.000 2.507 45 F HA 0.615 5.143 4.527 0.003 0.000 0.327 45 F C -0.360 175.642 175.800 0.336 0.000 1.068 45 F CA -0.669 57.516 58.000 0.307 0.000 0.965 45 F CB 2.244 41.370 39.000 0.209 0.000 1.192 45 F HN 0.497 nan 8.300 nan 0.000 0.476 46 Y N 0.702 121.229 120.300 0.379 0.000 2.341 46 Y HA 0.555 5.109 4.550 0.005 0.000 0.337 46 Y C 0.430 176.416 175.900 0.143 0.000 1.014 46 Y CA -0.670 57.508 58.100 0.131 0.000 1.111 46 Y CB 1.562 40.031 38.460 0.016 0.000 1.194 46 Y HN 0.761 nan 8.280 nan 0.000 0.462 47 G N 2.528 110.972 108.800 -0.593 0.000 2.163 47 G HA2 0.206 4.169 3.960 0.006 0.000 0.213 47 G HA3 0.206 4.169 3.960 0.006 0.000 0.213 47 G C 0.064 174.849 174.900 -0.191 0.000 0.991 47 G CA -0.147 44.660 45.100 -0.490 0.000 0.653 47 G HN 1.831 nan 8.290 nan 0.000 0.518 48 G N -1.863 106.888 108.800 -0.082 0.000 2.316 48 G HA2 0.597 4.560 3.960 0.006 0.000 0.296 48 G HA3 0.597 4.560 3.960 0.006 0.000 0.296 48 G C 0.428 175.334 174.900 0.010 0.000 1.399 48 G CA 0.586 45.651 45.100 -0.059 0.000 0.833 48 G HN 0.875 nan 8.290 nan 0.000 0.565 49 S N -0.838 114.854 115.700 -0.013 0.000 2.421 49 S HA 0.115 4.589 4.470 0.006 0.000 0.224 49 S C 1.308 175.920 174.600 0.021 0.000 1.035 49 S CA 0.756 58.992 58.200 0.059 0.000 0.953 49 S CB 0.053 63.282 63.200 0.050 0.000 0.810 49 S HN 0.281 nan 8.310 nan 0.000 0.497 50 L N 1.477 122.569 121.223 -0.219 0.000 3.184 50 L HA 0.453 4.797 4.340 0.006 0.000 0.283 50 L C 0.181 176.432 176.870 -1.031 0.000 1.218 50 L CA 0.107 54.665 54.840 -0.470 0.000 1.028 50 L CB -0.131 41.842 42.059 -0.143 0.000 1.400 50 L HN 0.271 nan 8.230 nan 0.000 0.591 51 S N -2.514 112.619 115.700 -0.945 0.000 2.615 51 S HA 0.944 5.418 4.470 0.006 0.000 0.269 51 S C -0.336 174.102 174.600 -0.270 0.000 1.161 51 S CA -0.175 57.584 58.200 -0.735 0.000 0.817 51 S CB 2.495 65.485 63.200 -0.351 0.000 1.131 51 S HN 0.300 nan 8.310 nan 0.000 0.467 52 G N 0.290 109.088 108.800 -0.004 0.000 2.327 52 G HA2 0.421 4.385 3.960 0.006 0.000 0.291 52 G HA3 0.421 4.385 3.960 0.006 0.000 0.291 52 G C 0.262 175.262 174.900 0.167 0.000 1.290 52 G CA 0.196 45.351 45.100 0.092 0.000 0.857 52 G HN 1.700 nan 8.290 nan 0.000 0.520 53 S N -1.320 114.478 115.700 0.163 0.000 2.496 53 S HA 0.264 4.737 4.470 0.006 0.000 0.224 53 S C 0.701 175.449 174.600 0.246 0.000 0.996 53 S CA 1.031 59.344 58.200 0.187 0.000 0.927 53 S CB 0.018 63.327 63.200 0.182 0.000 0.774 53 S HN 0.622 nan 8.310 nan 0.000 0.524 54 Q N -0.544 119.457 119.800 0.334 0.000 2.389 54 Q HA 0.564 4.908 4.340 0.006 0.000 0.277 54 Q C -2.023 174.128 176.000 0.252 0.000 1.082 54 Q CA -0.854 55.115 55.803 0.278 0.000 0.810 54 Q CB 2.139 31.053 28.738 0.294 0.000 1.374 54 Q HN 0.432 nan 8.270 nan 0.000 0.422 55 Y N 0.535 120.763 120.300 -0.121 0.000 2.409 55 Y HA 0.786 5.343 4.550 0.011 0.000 0.343 55 Y C -1.601 173.945 175.900 -0.590 0.000 0.973 55 Y CA -0.579 57.221 58.100 -0.499 0.000 1.064 55 Y CB 1.609 39.670 38.460 -0.664 0.000 1.207 55 Y HN 0.762 nan 8.280 nan 0.000 0.452 56 A N 6.553 128.360 122.820 -1.688 0.000 2.572 56 A HA 0.837 5.161 4.320 0.006 0.000 0.295 56 A C -2.094 174.584 177.584 -1.511 0.000 1.072 56 A CA -0.732 50.349 52.037 -1.594 0.000 0.691 56 A CB 1.523 19.492 19.000 -1.718 0.000 1.291 56 A HN 0.890 nan 8.150 nan 0.000 0.404 57 I N 0.089 119.976 120.570 -1.138 0.000 2.842 57 I HA 0.541 4.715 4.170 0.006 0.000 0.297 57 I C -0.823 175.141 176.117 -0.255 0.000 1.380 57 I CA -0.139 60.786 61.300 -0.625 0.000 1.018 57 I CB 2.279 40.012 38.000 -0.445 0.000 1.311 57 I HN 0.621 nan 8.210 nan 0.000 0.439 58 S N 2.712 118.359 115.700 -0.089 0.000 2.621 58 S HA 0.416 4.889 4.470 0.006 0.000 0.302 58 S C -0.584 173.953 174.600 -0.105 0.000 1.093 58 S CA -0.375 57.835 58.200 0.017 0.000 1.017 58 S CB 1.800 64.967 63.200 -0.055 0.000 1.077 58 S HN 0.635 nan 8.310 nan 0.000 0.517 59 S N 1.040 116.562 115.700 -0.297 0.000 2.549 59 S HA 0.075 4.549 4.470 0.006 0.000 0.286 59 S C 1.437 175.796 174.600 -0.402 0.000 1.314 59 S CA 0.182 57.913 58.200 -0.783 0.000 1.062 59 S CB 0.333 63.116 63.200 -0.695 0.000 0.865 59 S HN 0.852 nan 8.310 nan 0.000 0.498 60 T N 2.583 116.900 114.554 -0.395 0.000 3.067 60 T HA 0.215 4.568 4.350 0.006 0.000 0.257 60 T C 1.804 176.386 174.700 -0.198 0.000 1.105 60 T CA 0.470 62.440 62.100 -0.217 0.000 1.104 60 T CB -0.257 68.522 68.868 -0.148 0.000 0.925 60 T HN 0.655 nan 8.240 nan 0.000 0.498 61 A N 3.376 126.043 122.820 -0.256 0.000 1.873 61 A HA -0.037 4.287 4.320 0.006 0.000 0.215 61 A C 2.139 179.631 177.584 -0.153 0.000 1.186 61 A CA 1.648 53.572 52.037 -0.188 0.000 0.616 61 A CB -0.486 18.391 19.000 -0.204 0.000 0.823 61 A HN 0.710 nan 8.150 nan 0.000 0.442 62 N N -3.440 115.158 118.700 -0.170 0.000 2.143 62 N HA 0.057 4.801 4.740 0.006 0.000 0.222 62 N C 0.275 175.730 175.510 -0.092 0.000 1.264 62 N CA 0.635 53.618 53.050 -0.111 0.000 0.897 62 N CB 0.379 38.807 38.487 -0.098 0.000 1.092 62 N HN 0.268 nan 8.380 nan 0.000 0.516 63 Q N -1.312 118.419 119.800 -0.115 0.000 2.305 63 Q HA -0.180 4.164 4.340 0.006 0.000 0.203 63 Q C 0.983 176.953 176.000 -0.050 0.000 0.663 63 Q CA 1.565 57.320 55.803 -0.081 0.000 1.389 63 Q CB -2.270 26.434 28.738 -0.056 0.000 1.566 63 Q HN 0.592 nan 8.270 nan 0.000 0.755 64 V N -4.539 115.352 119.914 -0.038 0.000 3.137 64 V HA 0.236 4.359 4.120 0.006 0.000 0.236 64 V C 0.931 177.060 176.094 0.058 0.000 1.260 64 V CA 0.931 63.235 62.300 0.007 0.000 1.244 64 V CB 0.857 32.688 31.823 0.013 0.000 1.016 64 V HN 0.095 nan 8.190 nan 0.000 0.477 65 T N 3.043 117.636 114.554 0.066 0.000 2.916 65 T HA 0.680 5.033 4.350 0.006 0.000 0.303 65 T C -0.035 174.901 174.700 0.394 0.000 1.025 65 T CA 0.905 63.123 62.100 0.196 0.000 1.142 65 T CB 0.834 69.754 68.868 0.088 0.000 0.947 65 T HN 1.160 nan 8.240 nan 0.000 0.544 66 A N 2.466 125.603 122.820 0.528 0.000 2.588 66 A HA 0.889 5.213 4.320 0.006 0.000 0.290 66 A C -1.501 176.382 177.584 0.498 0.000 1.136 66 A CA -1.068 51.244 52.037 0.459 0.000 0.681 66 A CB 1.386 20.466 19.000 0.133 0.000 1.282 66 A HN 0.849 nan 8.150 nan 0.000 0.421 67 F N -1.540 118.434 119.950 0.040 0.000 2.631 67 F HA 0.813 5.344 4.527 0.006 0.000 0.308 67 F C -1.447 174.133 175.800 -0.368 0.000 1.097 67 F CA -1.175 56.629 58.000 -0.327 0.000 0.952 67 F CB 1.521 40.118 39.000 -0.672 0.000 1.307 67 F HN 0.370 nan 8.300 nan 0.000 0.450 68 V N 2.358 122.094 119.914 -0.296 0.000 2.483 68 V HA 0.800 4.924 4.120 0.006 0.000 0.297 68 V C -0.357 175.668 176.094 -0.115 0.000 1.027 68 V CA -0.696 61.416 62.300 -0.313 0.000 0.855 68 V CB 1.278 32.960 31.823 -0.234 0.000 0.995 68 V HN 1.196 nan 8.190 nan 0.000 0.424 69 A N 3.571 126.368 122.820 -0.038 0.000 2.276 69 A HA 0.902 5.225 4.320 0.006 0.000 0.316 69 A C 0.295 177.914 177.584 0.058 0.000 1.229 69 A CA -0.020 52.058 52.037 0.069 0.000 0.851 69 A CB 1.112 20.231 19.000 0.199 0.000 1.165 69 A HN 1.104 nan 8.150 nan 0.000 0.513 70 G N 0.026 108.860 108.800 0.057 0.000 2.524 70 G HA2 0.756 4.719 3.960 0.006 0.000 0.310 70 G HA3 0.756 4.719 3.960 0.006 0.000 0.310 70 G C 0.101 175.053 174.900 0.087 0.000 1.279 70 G CA 0.021 45.168 45.100 0.079 0.000 0.974 70 G HN 1.868 nan 8.290 nan 0.000 0.484 71 G N 0.210 109.071 108.800 0.101 0.000 2.251 71 G HA2 0.092 4.056 3.960 0.006 0.000 0.058 71 G HA3 0.092 4.056 3.960 0.006 0.000 0.058 71 G C -0.949 174.005 174.900 0.089 0.000 0.922 71 G CA -0.102 45.051 45.100 0.088 0.000 1.133 71 G HN 1.018 nan 8.290 nan 0.000 0.410 72 N N 0.507 119.253 118.700 0.077 0.000 2.549 72 N HA 0.590 5.333 4.740 0.006 0.000 0.281 72 N C -1.402 174.126 175.510 0.030 0.000 1.084 72 N CA -0.355 52.729 53.050 0.058 0.000 0.862 72 N CB 1.098 39.610 38.487 0.043 0.000 1.333 72 N HN 0.422 nan 8.380 nan 0.000 0.523 73 L N 1.836 123.086 121.223 0.045 0.000 2.381 73 L HA 0.573 4.917 4.340 0.006 0.000 0.268 73 L C -0.188 176.622 176.870 -0.100 0.000 0.997 73 L CA -0.649 54.208 54.840 0.029 0.000 0.818 73 L CB 2.272 44.469 42.059 0.230 0.000 1.310 73 L HN 0.486 nan 8.230 nan 0.000 0.416 74 T N -0.012 114.340 114.554 -0.337 0.000 2.933 74 T HA 0.496 4.849 4.350 0.006 0.000 0.305 74 T C -1.724 172.823 174.700 -0.255 0.000 1.092 74 T CA -0.435 61.410 62.100 -0.426 0.000 1.008 74 T CB 1.476 70.071 68.868 -0.455 0.000 1.102 74 T HN 0.379 nan 8.240 nan 0.000 0.469 75 Y N 2.896 123.046 120.300 -0.250 0.000 2.377 75 Y HA 0.479 5.030 4.550 0.002 0.000 0.339 75 Y C 1.490 177.387 175.900 -0.005 0.000 1.011 75 Y CA -0.493 57.591 58.100 -0.028 0.000 1.093 75 Y CB 2.167 40.671 38.460 0.073 0.000 1.201 75 Y HN 0.870 nan 8.280 nan 0.000 0.455 76 T N 3.571 117.923 114.554 -0.337 0.000 3.081 76 T HA 0.047 4.401 4.350 0.006 0.000 0.255 76 T C 1.371 175.733 174.700 -0.563 0.000 1.113 76 T CA 0.735 62.661 62.100 -0.290 0.000 1.082 76 T CB -0.108 68.654 68.868 -0.177 0.000 0.939 76 T HN 0.737 nan 8.240 nan 0.000 0.506 77 L N 0.269 120.807 121.223 -1.141 0.000 4.782 77 L HA -0.327 4.016 4.340 0.006 0.000 0.053 77 L C 0.967 177.199 176.870 -1.064 0.000 3.426 77 L CA 2.488 56.718 54.840 -1.016 0.000 1.357 77 L CB -1.499 40.206 42.059 -0.590 0.000 3.081 77 L HN 0.309 nan 8.230 nan 0.000 0.912 78 F N 0.418 120.187 119.950 -0.303 0.000 2.749 78 F HA 0.274 4.803 4.527 0.003 0.000 0.300 78 F C 1.216 176.889 175.800 -0.212 0.000 1.103 78 F CA -0.310 57.518 58.000 -0.287 0.000 1.342 78 F CB -0.552 38.372 39.000 -0.126 0.000 1.098 78 F HN 0.208 nan 8.300 nan 0.000 0.586 79 N N 1.939 120.597 118.700 -0.071 0.000 2.441 79 N HA 0.022 4.765 4.740 0.006 0.000 0.251 79 N C 0.059 175.510 175.510 -0.099 0.000 1.242 79 N CA 0.145 53.158 53.050 -0.063 0.000 0.898 79 N CB 0.494 38.945 38.487 -0.061 0.000 1.100 79 N HN 0.160 nan 8.380 nan 0.000 0.443 80 E N 1.302 121.456 120.200 -0.077 0.000 2.366 80 E HA 0.263 4.617 4.350 0.006 0.000 0.266 80 E C -2.090 174.444 176.600 -0.109 0.000 1.051 80 E CA -1.299 55.047 56.400 -0.090 0.000 0.884 80 E CB -0.076 29.580 29.700 -0.073 0.000 1.006 80 E HN 0.343 nan 8.360 nan 0.000 0.417 81 P HA 0.125 nan 4.420 nan 0.000 0.271 81 P C -0.926 176.299 177.300 -0.125 0.000 1.220 81 P CA -0.279 62.744 63.100 -0.129 0.000 0.768 81 P CB 0.784 32.391 31.700 -0.155 0.000 0.848 82 A N 3.459 126.202 122.820 -0.128 0.000 2.466 82 A HA 0.132 4.456 4.320 0.006 0.000 0.238 82 A C 0.423 177.978 177.584 -0.049 0.000 1.074 82 A CA 0.004 51.914 52.037 -0.213 0.000 0.774 82 A CB -0.747 18.127 19.000 -0.209 0.000 1.015 82 A HN 0.778 nan 8.150 nan 0.000 0.498 83 H N -0.394 118.618 119.070 -0.096 0.000 2.756 83 H HA -0.120 4.436 4.556 0.001 0.000 0.315 83 H C -0.378 175.048 175.328 0.163 0.000 1.210 83 H CA 1.207 57.231 56.048 -0.041 0.000 1.150 83 H CB -2.326 27.553 29.762 0.196 0.000 1.463 83 H HN 0.635 nan 8.280 nan 0.000 0.427 84 T N 1.651 116.265 114.554 0.100 0.000 2.779 84 T HA 0.414 4.767 4.350 0.006 0.000 0.280 84 T C 0.561 175.550 174.700 0.481 0.000 0.987 84 T CA -0.748 61.509 62.100 0.262 0.000 0.966 84 T CB 1.986 70.940 68.868 0.143 0.000 0.933 84 T HN 0.154 nan 8.240 nan 0.000 0.442 85 L N 5.946 127.566 121.223 0.661 0.000 2.281 85 L HA 0.562 4.906 4.340 0.006 0.000 0.285 85 L C -0.825 176.255 176.870 0.351 0.000 1.074 85 L CA -0.201 54.888 54.840 0.415 0.000 0.817 85 L CB -0.338 41.840 42.059 0.198 0.000 1.168 85 L HN 0.698 nan 8.230 nan 0.000 0.434 86 Y N 3.307 123.712 120.300 0.175 0.000 2.669 86 Y HA 0.985 5.538 4.550 0.006 0.000 0.335 86 Y C 0.231 176.195 175.900 0.107 0.000 1.116 86 Y CA -0.474 57.701 58.100 0.124 0.000 1.081 86 Y CB 1.082 39.593 38.460 0.084 0.000 1.297 86 Y HN 0.875 nan 8.280 nan 0.000 0.484 87 G N 0.823 109.727 108.800 0.173 0.000 2.250 87 G HA2 0.069 4.033 3.960 0.006 0.000 0.189 87 G HA3 0.069 4.033 3.960 0.006 0.000 0.189 87 G C -1.748 173.215 174.900 0.106 0.000 1.298 87 G CA -0.767 44.393 45.100 0.100 0.000 1.246 87 G HN 0.819 nan 8.290 nan 0.000 0.513 88 Q N -0.243 119.601 119.800 0.074 0.000 2.331 88 Q HA 0.661 5.005 4.340 0.006 0.000 0.267 88 Q C -1.136 174.909 176.000 0.076 0.000 1.006 88 Q CA -0.698 55.151 55.803 0.078 0.000 0.818 88 Q CB 2.636 31.417 28.738 0.072 0.000 1.276 88 Q HN 0.583 nan 8.270 nan 0.000 0.450 89 L N 2.376 123.644 121.223 0.076 0.000 2.294 89 L HA 0.327 4.670 4.340 0.006 0.000 0.283 89 L C -0.526 176.389 176.870 0.075 0.000 1.015 89 L CA 0.389 55.273 54.840 0.073 0.000 0.831 89 L CB 1.279 43.376 42.059 0.063 0.000 1.217 89 L HN 0.632 nan 8.230 nan 0.000 0.420 90 D N 0.773 121.219 120.400 0.077 0.000 2.455 90 D HA 0.191 4.835 4.640 0.006 0.000 0.228 90 D C -0.103 176.249 176.300 0.087 0.000 1.070 90 D CA 0.800 54.850 54.000 0.083 0.000 0.881 90 D CB 0.751 41.596 40.800 0.075 0.000 1.087 90 D HN 0.547 nan 8.370 nan 0.000 0.498 91 S N -0.488 115.255 115.700 0.073 0.000 2.595 91 S HA 0.700 5.173 4.470 0.006 0.000 0.281 91 S C -1.359 173.269 174.600 0.045 0.000 1.117 91 S CA -0.899 57.343 58.200 0.069 0.000 0.873 91 S CB 2.323 65.545 63.200 0.037 0.000 1.108 91 S HN -0.035 nan 8.310 nan 0.000 0.477 92 L N 1.636 122.894 121.223 0.057 0.000 2.436 92 L HA 0.764 5.108 4.340 0.006 0.000 0.268 92 L C -0.785 175.971 176.870 -0.190 0.000 0.974 92 L CA -0.076 54.711 54.840 -0.089 0.000 0.826 92 L CB 2.067 44.123 42.059 -0.005 0.000 1.291 92 L HN 1.006 nan 8.230 nan 0.000 0.406 93 S N 3.249 118.714 115.700 -0.391 0.000 2.548 93 S HA 0.822 5.295 4.470 0.006 0.000 0.286 93 S C -1.208 173.078 174.600 -0.522 0.000 1.098 93 S CA -0.399 57.609 58.200 -0.321 0.000 0.930 93 S CB 1.686 64.785 63.200 -0.168 0.000 1.070 93 S HN 0.265 nan 8.310 nan 0.000 0.480 94 F N 0.725 120.603 119.950 -0.121 0.000 2.556 94 F HA 0.843 5.372 4.527 0.004 0.000 0.314 94 F C 0.824 176.656 175.800 0.052 0.000 1.106 94 F CA -0.163 57.773 58.000 -0.106 0.000 0.911 94 F CB 2.320 41.139 39.000 -0.301 0.000 1.190 94 F HN 0.900 nan 8.300 nan 0.000 0.448 95 G N 1.499 110.537 108.800 0.397 0.000 2.455 95 G HA2 0.269 4.233 3.960 0.006 0.000 0.223 95 G HA3 0.269 4.233 3.960 0.006 0.000 0.223 95 G C -2.289 172.792 174.900 0.302 0.000 1.226 95 G CA -0.771 44.525 45.100 0.326 0.000 0.948 95 G HN 0.355 nan 8.290 nan 0.000 0.478 96 D N 0.425 120.939 120.400 0.190 0.000 2.505 96 D HA 0.623 5.267 4.640 0.006 0.000 0.249 96 D C 0.359 176.715 176.300 0.094 0.000 1.082 96 D CA 1.181 55.269 54.000 0.147 0.000 0.839 96 D CB 1.333 42.202 40.800 0.115 0.000 1.317 96 D HN 1.765 nan 8.370 nan 0.000 0.497 97 G N 1.189 110.034 108.800 0.075 0.000 3.409 97 G HA2 -0.037 3.927 3.960 0.006 0.000 0.686 97 G HA3 -0.037 3.927 3.960 0.006 0.000 0.686 97 G C -1.370 173.548 174.900 0.031 0.000 1.017 97 G CA -0.876 44.249 45.100 0.041 0.000 0.854 97 G HN 0.341 nan 8.290 nan 0.000 0.508 98 L N 2.892 124.126 121.223 0.018 0.000 2.313 98 L HA 0.885 5.229 4.340 0.006 0.000 0.283 98 L C 0.680 177.574 176.870 0.039 0.000 1.013 98 L CA -0.048 54.801 54.840 0.015 0.000 0.816 98 L CB 1.788 43.831 42.059 -0.026 0.000 1.236 98 L HN 1.305 nan 8.230 nan 0.000 0.419 99 S N 2.462 118.191 115.700 0.048 0.000 2.671 99 S HA 1.013 5.486 4.470 0.006 0.000 0.299 99 S C 0.067 174.670 174.600 0.006 0.000 1.116 99 S CA -0.196 58.019 58.200 0.024 0.000 0.912 99 S CB 1.472 64.666 63.200 -0.010 0.000 1.130 99 S HN 1.585 nan 8.310 nan 0.000 0.501 100 G N 0.072 108.824 108.800 -0.081 0.000 2.593 100 G HA2 0.333 4.297 3.960 0.006 0.000 0.237 100 G HA3 0.333 4.297 3.960 0.006 0.000 0.237 100 G C 0.733 175.354 174.900 -0.464 0.000 1.312 100 G CA 0.602 45.569 45.100 -0.221 0.000 0.896 100 G HN 2.591 nan 8.290 nan 0.000 0.574 101 G N -1.907 106.421 108.800 -0.786 0.000 2.184 101 G HA2 -0.138 3.826 3.960 0.006 0.000 0.206 101 G HA3 -0.138 3.826 3.960 0.006 0.000 0.206 101 G C 0.506 175.178 174.900 -0.381 0.000 0.995 101 G CA 1.326 45.649 45.100 -1.296 0.000 0.651 101 G HN 1.085 nan 8.290 nan 0.000 0.511 102 D N -0.629 119.675 120.400 -0.161 0.000 3.061 102 D HA 0.083 4.727 4.640 0.006 0.000 0.243 102 D C 2.403 178.763 176.300 0.100 0.000 1.572 102 D CA 1.322 55.319 54.000 -0.004 0.000 1.269 102 D CB 0.095 40.875 40.800 -0.034 0.000 1.023 102 D HN 0.343 nan 8.370 nan 0.000 0.280 103 T N -0.798 113.790 114.554 0.056 0.000 3.086 103 T HA 0.167 4.521 4.350 0.006 0.000 0.250 103 T C 0.701 175.465 174.700 0.107 0.000 1.074 103 T CA -0.086 62.073 62.100 0.099 0.000 0.988 103 T CB 0.126 69.017 68.868 0.039 0.000 0.988 103 T HN 0.121 nan 8.240 nan 0.000 0.530 104 S N 0.442 116.126 115.700 -0.027 0.000 2.627 104 S HA 0.764 5.238 4.470 0.006 0.000 0.283 104 S C -3.368 170.793 174.600 -0.732 0.000 1.127 104 S CA -1.807 56.264 58.200 -0.214 0.000 0.863 104 S CB 1.813 64.916 63.200 -0.162 0.000 1.121 104 S HN -0.022 nan 8.310 nan 0.000 0.479 105 P HA 0.213 nan 4.420 nan 0.000 0.270 105 P C -0.846 176.091 177.300 -0.606 0.000 1.223 105 P CA -0.176 62.185 63.100 -1.231 0.000 0.785 105 P CB -0.062 31.253 31.700 -0.641 0.000 0.923 106 Y N 0.298 120.350 120.300 -0.413 0.000 2.597 106 Y HA 0.234 4.789 4.550 0.007 0.000 0.336 106 Y C 1.471 177.254 175.900 -0.195 0.000 1.216 106 Y CA 1.194 59.152 58.100 -0.237 0.000 1.463 106 Y CB 0.130 38.470 38.460 -0.200 0.000 1.303 106 Y HN 0.342 nan 8.280 nan 0.000 0.576 107 S N 2.653 118.370 115.700 0.028 0.000 2.588 107 S HA 0.655 5.129 4.470 0.006 0.000 0.275 107 S C -1.239 173.356 174.600 -0.008 0.000 1.130 107 S CA -1.116 57.076 58.200 -0.013 0.000 0.855 107 S CB 1.541 64.716 63.200 -0.043 0.000 1.116 107 S HN 0.392 nan 8.310 nan 0.000 0.472 108 I N 2.186 122.742 120.570 -0.023 0.000 2.395 108 I HA 0.230 4.404 4.170 0.006 0.000 0.289 108 I C 1.424 177.542 176.117 0.002 0.000 1.023 108 I CA -0.015 61.282 61.300 -0.005 0.000 1.350 108 I CB 1.167 39.166 38.000 -0.002 0.000 1.409 108 I HN 0.905 nan 8.210 nan 0.000 0.507 109 Q N 3.712 123.521 119.800 0.015 0.000 2.137 109 Q HA 0.045 4.389 4.340 0.006 0.000 0.198 109 Q C -0.087 175.922 176.000 0.015 0.000 0.960 109 Q CA 0.996 56.805 55.803 0.009 0.000 0.847 109 Q CB 0.491 29.236 28.738 0.012 0.000 0.915 109 Q HN 0.529 nan 8.270 nan 0.000 0.448 110 V N 2.966 122.901 119.914 0.035 0.000 2.320 110 V HA 0.279 4.403 4.120 0.006 0.000 0.268 110 V C -2.492 173.638 176.094 0.061 0.000 1.021 110 V CA -1.606 60.720 62.300 0.042 0.000 0.813 110 V CB 0.982 32.839 31.823 0.056 0.000 1.054 110 V HN 0.066 nan 8.190 nan 0.000 0.444 111 P HA 0.373 nan 4.420 nan 0.000 0.286 111 P C -0.274 177.039 177.300 0.022 0.000 1.269 111 P CA -0.128 62.983 63.100 0.019 0.000 0.787 111 P CB 2.100 33.783 31.700 -0.027 0.000 0.920 112 D N 1.392 121.802 120.400 0.017 0.000 2.214 112 D HA 0.067 4.711 4.640 0.006 0.000 0.217 112 D C 0.404 176.500 176.300 -0.341 0.000 0.973 112 D CA 1.199 55.155 54.000 -0.073 0.000 0.880 112 D CB 0.247 40.911 40.800 -0.227 0.000 1.031 112 D HN 0.119 nan 8.370 nan 0.000 0.468 113 V N -0.041 119.628 119.914 -0.408 0.000 2.932 113 V HA 0.477 4.601 4.120 0.006 0.000 0.307 113 V C -0.887 175.017 176.094 -0.317 0.000 1.147 113 V CA -0.636 61.335 62.300 -0.549 0.000 0.951 113 V CB 2.444 33.634 31.823 -1.055 0.000 1.031 113 V HN -0.043 nan 8.190 nan 0.000 0.426 114 S N 2.896 118.373 115.700 -0.373 0.000 2.549 114 S HA 0.835 5.309 4.470 0.006 0.000 0.280 114 S C -1.411 172.967 174.600 -0.370 0.000 1.109 114 S CA -0.439 57.600 58.200 -0.268 0.000 0.905 114 S CB 1.691 64.795 63.200 -0.159 0.000 1.081 114 S HN 0.433 nan 8.310 nan 0.000 0.477 115 F N 1.032 120.984 119.950 0.003 0.000 2.495 115 F HA 0.758 5.290 4.527 0.009 0.000 0.327 115 F C 0.815 176.557 175.800 -0.096 0.000 1.103 115 F CA -0.436 57.528 58.000 -0.059 0.000 0.949 115 F CB 2.016 41.072 39.000 0.093 0.000 1.142 115 F HN 0.723 nan 8.300 nan 0.000 0.457 116 G N -0.269 108.512 108.800 -0.031 0.000 2.630 116 G HA2 0.492 4.456 3.960 0.006 0.000 0.296 116 G HA3 0.492 4.456 3.960 0.006 0.000 0.296 116 G C 0.354 175.257 174.900 0.005 0.000 1.285 116 G CA -0.600 44.494 45.100 -0.009 0.000 0.958 116 G HN 1.210 nan 8.290 nan 0.000 0.479 117 G N -0.957 107.884 108.800 0.067 0.000 2.179 117 G HA2 -0.181 3.782 3.960 0.006 0.000 0.257 117 G HA3 -0.181 3.782 3.960 0.006 0.000 0.257 117 G C 1.029 176.062 174.900 0.221 0.000 1.010 117 G CA 0.534 45.710 45.100 0.126 0.000 0.736 117 G HN 0.630 nan 8.290 nan 0.000 0.513 118 L N 0.211 121.561 121.223 0.211 0.000 2.093 118 L HA 0.125 4.469 4.340 0.006 0.000 0.208 118 L C 1.798 178.752 176.870 0.140 0.000 1.085 118 L CA 1.980 56.953 54.840 0.222 0.000 0.755 118 L CB -1.149 41.001 42.059 0.151 0.000 0.904 118 L HN 0.700 nan 8.230 nan 0.000 0.435 119 N N -0.987 117.780 118.700 0.113 0.000 2.776 119 N HA -0.226 4.518 4.740 0.006 0.000 0.249 119 N C -0.588 174.964 175.510 0.069 0.000 1.111 119 N CA 0.368 53.471 53.050 0.087 0.000 0.711 119 N CB -1.446 37.095 38.487 0.089 0.000 1.065 119 N HN 0.250 nan 8.380 nan 0.000 0.556 120 L N 0.523 121.786 121.223 0.067 0.000 2.276 120 L HA 0.506 4.850 4.340 0.006 0.000 0.286 120 L C 0.400 177.310 176.870 0.067 0.000 1.061 120 L CA -0.368 54.506 54.840 0.057 0.000 0.807 120 L CB 1.495 43.583 42.059 0.047 0.000 1.177 120 L HN 0.354 nan 8.230 nan 0.000 0.429 121 S N 1.158 116.899 115.700 0.068 0.000 2.548 121 S HA 0.815 5.289 4.470 0.006 0.000 0.276 121 S C -0.801 173.854 174.600 0.092 0.000 1.129 121 S CA -0.748 57.502 58.200 0.083 0.000 0.931 121 S CB 2.035 65.279 63.200 0.074 0.000 1.068 121 S HN 0.450 nan 8.310 nan 0.000 0.480 122 S N 1.816 117.591 115.700 0.126 0.000 2.588 122 S HA 0.663 5.137 4.470 0.006 0.000 0.275 122 S C -0.887 173.808 174.600 0.158 0.000 1.130 122 S CA -0.945 57.330 58.200 0.126 0.000 0.855 122 S CB 1.021 64.307 63.200 0.143 0.000 1.116 122 S HN 0.747 nan 8.310 nan 0.000 0.472 123 L N 1.784 123.055 121.223 0.080 0.000 2.344 123 L HA 0.460 4.804 4.340 0.006 0.000 0.272 123 L C 1.863 178.635 176.870 -0.164 0.000 1.035 123 L CA -0.670 54.164 54.840 -0.010 0.000 0.807 123 L CB 0.777 42.810 42.059 -0.044 0.000 1.237 123 L HN 0.805 nan 8.230 nan 0.000 0.442 124 Q N 1.507 120.961 119.800 -0.576 0.000 2.096 124 Q HA -0.274 4.069 4.340 0.006 0.000 0.208 124 Q C 1.854 177.666 176.000 -0.314 0.000 0.993 124 Q CA 2.473 57.818 55.803 -0.764 0.000 0.862 124 Q CB -0.006 28.108 28.738 -1.039 0.000 0.915 124 Q HN 0.892 nan 8.270 nan 0.000 0.416 125 A N 0.082 122.768 122.820 -0.224 0.000 2.172 125 A HA -0.173 4.150 4.320 0.006 0.000 0.216 125 A C 1.653 179.178 177.584 -0.098 0.000 1.154 125 A CA 1.130 53.083 52.037 -0.140 0.000 0.701 125 A CB -0.255 18.680 19.000 -0.107 0.000 0.789 125 A HN 0.519 nan 8.150 nan 0.000 0.465 126 Q N -0.815 118.941 119.800 -0.074 0.000 2.435 126 Q HA 0.226 4.570 4.340 0.006 0.000 0.207 126 Q C 1.546 177.521 176.000 -0.041 0.000 0.956 126 Q CA 0.169 55.949 55.803 -0.037 0.000 0.917 126 Q CB -0.231 28.508 28.738 0.001 0.000 0.997 126 Q HN 0.751 nan 8.270 nan 0.000 0.497 127 G N 1.596 110.359 108.800 -0.061 0.000 2.627 127 G HA2 -0.399 3.564 3.960 0.006 0.000 0.312 127 G HA3 -0.399 3.564 3.960 0.006 0.000 0.312 127 G C 0.228 175.099 174.900 -0.048 0.000 1.299 127 G CA 0.741 45.798 45.100 -0.071 0.000 0.989 127 G HN 0.628 nan 8.290 nan 0.000 0.547 128 H N 0.867 119.762 119.070 -0.291 0.000 2.559 128 H HA 0.042 4.602 4.556 0.005 0.000 0.273 128 H C 1.502 176.777 175.328 -0.087 0.000 1.000 128 H CA 0.489 56.274 56.048 -0.439 0.000 1.195 128 H CB 0.213 29.786 29.762 -0.314 0.000 1.368 128 H HN 0.335 nan 8.280 nan 0.000 0.592 129 D N 0.738 121.183 120.400 0.075 0.000 2.355 129 D HA -0.005 4.638 4.640 0.006 0.000 0.218 129 D C 1.385 177.744 176.300 0.099 0.000 1.004 129 D CA 0.172 54.224 54.000 0.087 0.000 0.880 129 D CB -0.120 40.707 40.800 0.044 0.000 0.911 129 D HN 0.317 nan 8.370 nan 0.000 0.528 130 G N 0.588 109.453 108.800 0.109 0.000 2.544 130 G HA2 0.139 4.103 3.960 0.006 0.000 0.242 130 G HA3 0.139 4.103 3.960 0.006 0.000 0.242 130 G C 1.234 176.223 174.900 0.149 0.000 1.247 130 G CA -0.498 44.675 45.100 0.121 0.000 0.840 130 G HN 0.083 nan 8.290 nan 0.000 0.578 131 V N 2.619 122.599 119.914 0.109 0.000 2.427 131 V HA -0.157 3.967 4.120 0.006 0.000 0.248 131 V C 2.829 178.983 176.094 0.100 0.000 1.051 131 V CA 2.527 64.881 62.300 0.090 0.000 1.048 131 V CB -0.207 31.650 31.823 0.057 0.000 0.666 131 V HN 0.734 nan 8.190 nan 0.000 0.456 132 V N -0.424 119.563 119.914 0.122 0.000 2.358 132 V HA -0.250 3.874 4.120 0.006 0.000 0.246 132 V C 2.478 178.639 176.094 0.112 0.000 1.047 132 V CA 2.496 64.860 62.300 0.107 0.000 1.035 132 V CB -1.094 30.792 31.823 0.105 0.000 0.658 132 V HN 0.792 nan 8.190 nan 0.000 0.452 133 H N 0.221 119.345 119.070 0.090 0.000 2.290 133 H HA -0.207 4.358 4.556 0.015 0.000 0.298 133 H C 2.351 177.730 175.328 0.086 0.000 1.087 133 H CA 2.782 58.879 56.048 0.082 0.000 1.291 133 H CB -0.167 29.649 29.762 0.090 0.000 1.369 133 H HN 0.588 nan 8.280 nan 0.000 0.492 134 Q N -0.199 119.703 119.800 0.170 0.000 2.124 134 Q HA -0.103 4.241 4.340 0.006 0.000 0.202 134 Q C 2.672 178.692 176.000 0.033 0.000 0.977 134 Q CA 1.493 57.373 55.803 0.129 0.000 0.850 134 Q CB 0.180 29.000 28.738 0.137 0.000 0.901 134 Q HN 0.272 nan 8.270 nan 0.000 0.429 135 V N -0.288 119.630 119.914 0.006 0.000 2.270 135 V HA -0.212 3.911 4.120 0.006 0.000 0.245 135 V C 2.105 178.139 176.094 -0.099 0.000 1.043 135 V CA 1.470 63.743 62.300 -0.045 0.000 1.014 135 V CB -0.288 31.510 31.823 -0.042 0.000 0.645 135 V HN 0.181 nan 8.190 nan 0.000 0.447 136 V N -1.348 118.513 119.914 -0.089 0.000 2.488 136 V HA -0.208 3.916 4.120 0.006 0.000 0.246 136 V C 2.174 178.222 176.094 -0.076 0.000 1.046 136 V CA 1.846 64.088 62.300 -0.098 0.000 1.053 136 V CB -0.702 31.101 31.823 -0.033 0.000 0.679 136 V HN 0.641 nan 8.190 nan 0.000 0.458 137 Y N 1.993 122.133 120.300 -0.266 0.000 2.293 137 Y HA -0.030 4.526 4.550 0.010 0.000 0.291 137 Y C 2.290 178.132 175.900 -0.098 0.000 1.137 137 Y CA 1.267 59.222 58.100 -0.242 0.000 1.202 137 Y CB -0.700 37.492 38.460 -0.447 0.000 0.990 137 Y HN 0.201 nan 8.280 nan 0.000 0.537 138 G N 0.368 109.108 108.800 -0.101 0.000 2.440 138 G HA2 -0.252 3.712 3.960 0.006 0.000 0.218 138 G HA3 -0.252 3.712 3.960 0.006 0.000 0.218 138 G C 1.706 176.527 174.900 -0.131 0.000 1.154 138 G CA 1.224 46.256 45.100 -0.113 0.000 0.767 138 G HN 0.443 nan 8.290 nan 0.000 0.552 139 L N -0.262 120.851 121.223 -0.184 0.000 2.046 139 L HA -0.064 4.279 4.340 0.006 0.000 0.208 139 L C 3.091 179.934 176.870 -0.045 0.000 1.077 139 L CA 1.106 55.801 54.840 -0.242 0.000 0.747 139 L CB -0.368 41.191 42.059 -0.834 0.000 0.896 139 L HN 0.236 nan 8.230 nan 0.000 0.432 140 M N -0.920 118.712 119.600 0.053 0.000 2.202 140 M HA -0.184 4.299 4.480 0.006 0.000 0.262 140 M C 1.891 178.285 176.300 0.157 0.000 1.063 140 M CA 1.510 56.959 55.300 0.249 0.000 1.097 140 M CB -0.260 32.386 32.600 0.078 0.000 1.382 140 M HN 0.119 nan 8.290 nan 0.000 0.413 141 S N -0.633 115.023 115.700 -0.072 0.000 2.575 141 S HA 0.261 4.735 4.470 0.006 0.000 0.215 141 S C 1.235 175.855 174.600 0.032 0.000 0.966 141 S CA 0.480 58.631 58.200 -0.082 0.000 0.911 141 S CB 0.231 63.271 63.200 -0.266 0.000 0.780 141 S HN 0.730 nan 8.310 nan 0.000 0.514 142 G N 2.419 111.286 108.800 0.112 0.000 2.160 142 G HA2 -0.233 3.731 3.960 0.006 0.000 0.251 142 G HA3 -0.233 3.731 3.960 0.006 0.000 0.251 142 G C -0.412 174.520 174.900 0.053 0.000 1.008 142 G CA 0.207 45.373 45.100 0.110 0.000 0.724 142 G HN 0.502 nan 8.290 nan 0.000 0.514 143 D N 0.283 120.697 120.400 0.024 0.000 2.440 143 D HA 0.529 5.172 4.640 0.006 0.000 0.239 143 D C 1.508 177.808 176.300 0.000 0.000 1.084 143 D CA 0.174 54.179 54.000 0.010 0.000 0.843 143 D CB 0.757 41.556 40.800 -0.002 0.000 1.097 143 D HN 0.189 nan 8.370 nan 0.000 0.531 144 T N 0.142 114.698 114.554 0.004 0.000 3.188 144 T HA 0.207 4.561 4.350 0.006 0.000 0.250 144 T C 1.751 176.439 174.700 -0.020 0.000 1.077 144 T CA 0.188 62.272 62.100 -0.027 0.000 0.967 144 T CB 0.321 69.162 68.868 -0.044 0.000 1.006 144 T HN 0.280 nan 8.240 nan 0.000 0.552 145 G N 1.779 110.580 108.800 0.002 0.000 2.446 145 G HA2 -0.048 3.916 3.960 0.006 0.000 0.217 145 G HA3 -0.048 3.916 3.960 0.006 0.000 0.217 145 G C 1.777 176.676 174.900 -0.002 0.000 1.168 145 G CA 0.654 45.761 45.100 0.013 0.000 0.771 145 G HN 0.689 nan 8.290 nan 0.000 0.551 146 A N 0.291 123.109 122.820 -0.004 0.000 1.930 146 A HA 0.149 4.473 4.320 0.006 0.000 0.217 146 A C 2.361 179.925 177.584 -0.034 0.000 1.175 146 A CA 1.290 53.323 52.037 -0.007 0.000 0.627 146 A CB -0.418 18.589 19.000 0.011 0.000 0.815 146 A HN 0.368 nan 8.150 nan 0.000 0.443 147 L N -0.349 120.838 121.223 -0.059 0.000 2.046 147 L HA -0.204 4.140 4.340 0.006 0.000 0.208 147 L C 2.474 179.278 176.870 -0.109 0.000 1.077 147 L CA 2.009 56.793 54.840 -0.093 0.000 0.747 147 L CB -0.447 41.545 42.059 -0.113 0.000 0.896 147 L HN 0.529 nan 8.230 nan 0.000 0.432 148 E N -0.918 119.235 120.200 -0.078 0.000 2.110 148 E HA -0.198 4.155 4.350 0.006 0.000 0.193 148 E C 1.916 178.471 176.600 -0.075 0.000 0.988 148 E CA 1.733 58.090 56.400 -0.071 0.000 0.804 148 E CB -0.094 29.604 29.700 -0.003 0.000 0.745 148 E HN 0.517 nan 8.360 nan 0.000 0.458 149 T N 0.979 115.501 114.554 -0.053 0.000 2.746 149 T HA -0.159 4.194 4.350 0.006 0.000 0.267 149 T C 2.005 176.666 174.700 -0.064 0.000 1.039 149 T CA 1.305 63.376 62.100 -0.049 0.000 1.142 149 T CB -0.185 68.668 68.868 -0.026 0.000 0.866 149 T HN 0.254 nan 8.240 nan 0.000 0.444 150 A N 0.931 123.709 122.820 -0.071 0.000 1.930 150 A HA 0.088 4.412 4.320 0.006 0.000 0.217 150 A C 2.285 179.792 177.584 -0.128 0.000 1.175 150 A CA 1.009 52.999 52.037 -0.079 0.000 0.627 150 A CB -0.722 18.238 19.000 -0.065 0.000 0.815 150 A HN 0.464 nan 8.150 nan 0.000 0.443 151 L N -0.310 120.807 121.223 -0.175 0.000 2.056 151 L HA -0.180 4.164 4.340 0.006 0.000 0.207 151 L C 2.237 178.977 176.870 -0.216 0.000 1.078 151 L CA 1.026 55.713 54.840 -0.255 0.000 0.749 151 L CB -0.619 41.252 42.059 -0.314 0.000 0.901 151 L HN 0.330 nan 8.230 nan 0.000 0.433 152 N N 0.524 119.134 118.700 -0.150 0.000 2.137 152 N HA -0.157 4.586 4.740 0.006 0.000 0.190 152 N C 1.815 177.264 175.510 -0.102 0.000 1.017 152 N CA 1.585 54.566 53.050 -0.115 0.000 0.859 152 N CB -0.573 37.863 38.487 -0.085 0.000 1.002 152 N HN 0.375 nan 8.380 nan 0.000 0.428 153 G N 0.271 109.013 108.800 -0.097 0.000 2.448 153 G HA2 -0.099 3.864 3.960 0.006 0.000 0.218 153 G HA3 -0.099 3.864 3.960 0.006 0.000 0.218 153 G C 1.647 176.491 174.900 -0.093 0.000 1.135 153 G CA 0.205 45.258 45.100 -0.078 0.000 0.784 153 G HN 0.275 nan 8.290 nan 0.000 0.543 154 I N -0.029 120.452 120.570 -0.148 0.000 2.333 154 I HA 0.037 4.210 4.170 0.006 0.000 0.246 154 I C 2.480 178.525 176.117 -0.121 0.000 1.106 154 I CA 0.481 61.675 61.300 -0.177 0.000 1.411 154 I CB -0.022 37.755 38.000 -0.371 0.000 1.082 154 I HN 0.080 nan 8.210 nan 0.000 0.420 155 L N 0.818 121.939 121.223 -0.171 0.000 2.240 155 L HA -0.166 4.177 4.340 0.006 0.000 0.211 155 L C 2.081 178.979 176.870 0.046 0.000 1.106 155 L CA 0.854 55.653 54.840 -0.069 0.000 0.793 155 L CB -0.725 41.231 42.059 -0.171 0.000 0.927 155 L HN 0.386 nan 8.230 nan 0.000 0.446 156 D N -0.626 119.763 120.400 -0.018 0.000 2.221 156 D HA -0.249 4.395 4.640 0.006 0.000 0.204 156 D C 1.282 177.568 176.300 -0.023 0.000 0.982 156 D CA 1.249 55.236 54.000 -0.020 0.000 0.857 156 D CB -0.456 40.321 40.800 -0.039 0.000 0.934 156 D HN 0.276 nan 8.370 nan 0.000 0.475 157 D N -1.545 118.821 120.400 -0.056 0.000 2.348 157 D HA -0.069 4.574 4.640 0.006 0.000 0.216 157 D C 0.469 176.601 176.300 -0.281 0.000 0.970 157 D CA 0.673 54.556 54.000 -0.194 0.000 0.889 157 D CB -0.079 40.514 40.800 -0.343 0.000 0.912 157 D HN 0.377 nan 8.370 nan 0.000 0.524 158 Y N -1.193 119.082 120.300 -0.042 0.000 2.531 158 Y HA 0.319 4.872 4.550 0.005 0.000 0.249 158 Y C 1.714 177.602 175.900 -0.020 0.000 1.168 158 Y CA -0.186 57.902 58.100 -0.019 0.000 1.226 158 Y CB 0.833 39.287 38.460 -0.010 0.000 1.177 158 Y HN -0.065 nan 8.280 nan 0.000 0.527 159 G N 0.776 109.625 108.800 0.082 0.000 2.153 159 G HA2 -0.275 3.688 3.960 0.006 0.000 0.252 159 G HA3 -0.275 3.688 3.960 0.006 0.000 0.252 159 G C -0.107 174.816 174.900 0.038 0.000 0.994 159 G CA 0.500 45.625 45.100 0.042 0.000 0.698 159 G HN 0.312 nan 8.290 nan 0.000 0.521 160 L N -0.609 120.642 121.223 0.047 0.000 2.267 160 L HA 0.911 5.254 4.340 0.006 0.000 0.264 160 L C 0.838 177.688 176.870 -0.033 0.000 1.021 160 L CA -0.352 54.490 54.840 0.002 0.000 0.861 160 L CB 1.983 44.039 42.059 -0.006 0.000 1.443 160 L HN 0.527 nan 8.230 nan 0.000 0.475 161 S N -1.756 113.908 115.700 -0.059 0.000 2.790 161 S HA 0.244 4.718 4.470 0.006 0.000 0.292 161 S C 0.274 174.816 174.600 -0.097 0.000 1.197 161 S CA -0.074 58.078 58.200 -0.080 0.000 0.851 161 S CB 0.963 64.121 63.200 -0.070 0.000 1.217 161 S HN 0.487 nan 8.310 nan 0.000 0.526 162 V N -0.292 119.564 119.914 -0.096 0.000 3.141 162 V HA 0.106 4.230 4.120 0.006 0.000 0.265 162 V C 1.175 177.239 176.094 -0.050 0.000 1.126 162 V CA 1.379 63.632 62.300 -0.080 0.000 1.141 162 V CB -1.326 30.473 31.823 -0.040 0.000 0.743 162 V HN 0.719 nan 8.190 nan 0.000 0.492 163 N N 0.990 119.649 118.700 -0.069 0.000 2.515 163 N HA 0.055 4.798 4.740 0.006 0.000 0.185 163 N C 0.761 176.243 175.510 -0.047 0.000 1.109 163 N CA 0.542 53.560 53.050 -0.054 0.000 0.903 163 N CB -0.028 38.412 38.487 -0.078 0.000 0.969 163 N HN 0.544 nan 8.380 nan 0.000 0.450 164 S N 0.288 115.946 115.700 -0.070 0.000 2.592 164 S HA 0.203 4.677 4.470 0.006 0.000 0.271 164 S C 0.909 175.444 174.600 -0.107 0.000 1.326 164 S CA -0.632 57.525 58.200 -0.070 0.000 1.024 164 S CB 1.192 64.348 63.200 -0.073 0.000 0.921 164 S HN 0.361 nan 8.310 nan 0.000 0.527 165 T N -0.492 114.023 114.554 -0.066 0.000 2.874 165 T HA 0.388 4.742 4.350 0.006 0.000 0.281 165 T C 0.838 175.447 174.700 -0.152 0.000 0.994 165 T CA -0.538 61.532 62.100 -0.051 0.000 1.015 165 T CB 0.044 68.947 68.868 0.059 0.000 1.028 165 T HN 0.336 nan 8.240 nan 0.000 0.523 166 F N 0.557 120.402 119.950 -0.176 0.000 2.161 166 F HA -0.067 4.463 4.527 0.006 0.000 0.300 166 F C 2.318 177.889 175.800 -0.383 0.000 1.089 166 F CA 1.498 59.205 58.000 -0.487 0.000 1.282 166 F CB -0.468 37.867 39.000 -1.108 0.000 1.010 166 F HN 0.552 nan 8.300 nan 0.000 0.485 167 D N -0.319 120.078 120.400 -0.005 0.000 2.144 167 D HA -0.155 4.488 4.640 0.006 0.000 0.200 167 D C 2.189 178.540 176.300 0.085 0.000 0.978 167 D CA 1.064 55.138 54.000 0.124 0.000 0.833 167 D CB -0.395 40.493 40.800 0.146 0.000 0.961 167 D HN 0.374 nan 8.370 nan 0.000 0.470 168 Q N -0.058 119.764 119.800 0.038 0.000 2.079 168 Q HA -0.071 4.273 4.340 0.006 0.000 0.200 168 Q C 2.339 178.350 176.000 0.020 0.000 0.974 168 Q CA 0.744 56.563 55.803 0.027 0.000 0.840 168 Q CB 0.126 28.868 28.738 0.007 0.000 0.898 168 Q HN 0.130 nan 8.270 nan 0.000 0.430 169 V N 0.771 120.681 119.914 -0.008 0.000 2.358 169 V HA -0.265 3.859 4.120 0.006 0.000 0.246 169 V C 2.221 178.347 176.094 0.053 0.000 1.047 169 V CA 1.739 64.040 62.300 0.002 0.000 1.035 169 V CB -0.999 30.827 31.823 0.006 0.000 0.658 169 V HN 0.407 nan 8.190 nan 0.000 0.452 170 A N 0.203 123.093 122.820 0.117 0.000 1.908 170 A HA -0.141 4.182 4.320 0.006 0.000 0.218 170 A C 2.408 180.053 177.584 0.103 0.000 1.181 170 A CA 2.135 54.269 52.037 0.161 0.000 0.627 170 A CB -0.796 18.375 19.000 0.285 0.000 0.818 170 A HN 0.582 nan 8.150 nan 0.000 0.445 171 A N -0.590 122.285 122.820 0.093 0.000 2.015 171 A HA 0.235 4.559 4.320 0.006 0.000 0.219 171 A C 2.338 179.965 177.584 0.073 0.000 1.163 171 A CA 1.871 53.954 52.037 0.076 0.000 0.646 171 A CB -0.653 18.389 19.000 0.070 0.000 0.806 171 A HN 1.011 nan 8.150 nan 0.000 0.448 172 A N -0.801 122.059 122.820 0.066 0.000 2.030 172 A HA 0.103 4.426 4.320 0.006 0.000 0.215 172 A C 2.149 179.791 177.584 0.096 0.000 1.164 172 A CA 1.854 53.947 52.037 0.094 0.000 0.697 172 A CB -0.566 18.488 19.000 0.090 0.000 0.827 172 A HN 0.668 nan 8.150 nan 0.000 0.457 173 T N -3.621 110.944 114.554 0.019 0.000 3.023 173 T HA 0.618 4.972 4.350 0.006 0.000 0.253 173 T C 0.760 175.505 174.700 0.075 0.000 1.038 173 T CA 0.515 62.627 62.100 0.020 0.000 0.962 173 T CB 0.018 68.854 68.868 -0.053 0.000 1.018 173 T HN 0.472 nan 8.240 nan 0.000 0.521 174 A N 0.000 122.861 122.820 0.069 0.000 2.254 174 A HA 0.000 4.324 4.320 0.006 0.000 0.244 174 A CA 0.000 52.072 52.037 0.059 0.000 0.836 174 A CB 0.000 19.027 19.000 0.045 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486