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 1prc_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.232 177.584 -0.586 0.000 1.274 1 A CA 0.000 51.749 52.037 -0.481 0.000 0.836 1 A CB 0.000 18.693 19.000 -0.512 0.000 0.831 2 D N -0.268 119.868 120.400 -0.439 0.000 2.472 2 D HA 0.481 5.121 4.640 0.000 0.000 0.234 2 D C -0.068 176.071 176.300 -0.268 0.000 1.088 2 D CA -0.125 53.688 54.000 -0.311 0.000 0.882 2 D CB 0.080 40.757 40.800 -0.206 0.000 1.037 2 D HN 0.436 nan 8.370 nan 0.000 0.520 3 Y N 1.242 121.477 120.300 -0.108 0.000 2.497 3 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 3 Y C 2.219 177.953 175.900 -0.276 0.000 1.137 3 Y CA 0.259 58.270 58.100 -0.148 0.000 1.285 3 Y CB 0.391 38.753 38.460 -0.163 0.000 0.991 3 Y HN 0.344 nan 8.280 nan 0.000 0.556 4 Q N -0.309 119.430 119.800 -0.102 0.000 2.167 4 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 4 Q C 2.309 178.246 176.000 -0.105 0.000 0.970 4 Q CA 1.839 57.553 55.803 -0.149 0.000 0.855 4 Q CB -0.705 27.959 28.738 -0.122 0.000 0.911 4 Q HN 0.584 nan 8.270 nan 0.000 0.438 5 T N -2.336 112.172 114.554 -0.078 0.000 3.035 5 T HA 0.051 4.401 4.350 0.000 0.000 0.268 5 T C 1.856 176.561 174.700 0.008 0.000 1.109 5 T CA 0.546 62.618 62.100 -0.046 0.000 1.119 5 T CB -0.090 68.743 68.868 -0.059 0.000 0.900 5 T HN 0.163 nan 8.240 nan 0.000 0.503 6 I N -0.614 119.990 120.570 0.057 0.000 2.810 6 I HA 0.270 4.440 4.170 0.000 0.000 0.262 6 I C 0.533 176.819 176.117 0.281 0.000 1.131 6 I CA -0.041 61.370 61.300 0.185 0.000 1.453 6 I CB 0.227 38.426 38.000 0.331 0.000 1.161 6 I HN 0.396 nan 8.210 nan 0.000 0.444 7 Y N -1.887 118.440 120.300 0.044 0.000 2.702 7 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 7 Y C -0.813 175.094 175.900 0.011 0.000 1.203 7 Y CA -1.619 56.493 58.100 0.021 0.000 1.072 7 Y CB 0.235 38.712 38.460 0.029 0.000 1.327 7 Y HN -0.340 nan 8.280 nan 0.000 0.456 8 T N 3.566 118.061 114.554 -0.097 0.000 2.738 8 T HA 0.132 4.482 4.350 0.000 0.000 0.293 8 T C 0.763 175.340 174.700 -0.206 0.000 0.913 8 T CA -0.106 61.888 62.100 -0.177 0.000 1.103 8 T CB 0.875 69.704 68.868 -0.064 0.000 0.880 8 T HN 0.762 nan 8.240 nan 0.000 0.526 9 Q N 2.832 122.440 119.800 -0.319 0.000 2.020 9 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 9 Q C 0.444 176.426 176.000 -0.031 0.000 0.982 9 Q CA 1.048 56.748 55.803 -0.170 0.000 0.838 9 Q CB 0.064 28.698 28.738 -0.174 0.000 0.899 9 Q HN 0.662 nan 8.270 nan 0.000 0.423 10 I N 1.285 121.827 120.570 -0.046 0.000 2.390 10 I HA 0.228 4.398 4.170 0.000 0.000 0.283 10 I C -0.531 175.573 176.117 -0.022 0.000 1.016 10 I CA -0.530 60.760 61.300 -0.016 0.000 1.151 10 I CB 1.312 39.300 38.000 -0.019 0.000 1.293 10 I HN 0.097 nan 8.210 nan 0.000 0.458 11 Q N 3.816 123.612 119.800 -0.007 0.000 2.327 11 Q HA 0.580 4.920 4.340 0.000 0.000 0.254 11 Q C -0.155 175.839 176.000 -0.010 0.000 0.952 11 Q CA -0.316 55.475 55.803 -0.019 0.000 0.884 11 Q CB 1.820 30.546 28.738 -0.019 0.000 1.224 11 Q HN 0.820 nan 8.270 nan 0.000 0.422 12 A N 3.447 126.256 122.820 -0.019 0.000 2.306 12 A HA 0.743 5.063 4.320 0.000 0.000 0.330 12 A C -0.778 176.784 177.584 -0.037 0.000 1.146 12 A CA -0.650 51.372 52.037 -0.024 0.000 0.827 12 A CB 1.056 20.044 19.000 -0.021 0.000 1.178 12 A HN 0.609 nan 8.150 nan 0.000 0.490 13 R N 0.145 120.607 120.500 -0.064 0.000 2.574 13 R HA 0.700 5.040 4.340 0.000 0.000 0.288 13 R C -0.207 176.031 176.300 -0.102 0.000 1.004 13 R CA -0.097 55.924 56.100 -0.131 0.000 0.895 13 R CB 1.812 32.003 30.300 -0.181 0.000 1.191 13 R HN 1.180 nan 8.270 nan 0.000 0.444 14 G N 1.983 110.727 108.800 -0.094 0.000 2.663 14 G HA2 0.582 4.542 3.960 0.000 0.000 0.299 14 G HA3 0.582 4.542 3.960 0.000 0.000 0.299 14 G C -2.687 172.215 174.900 0.003 0.000 1.372 14 G CA -0.730 44.347 45.100 -0.038 0.000 0.781 14 G HN 0.290 nan 8.290 nan 0.000 0.491 15 P HA 0.212 nan 4.420 nan 0.000 0.268 15 P C -0.327 177.093 177.300 0.200 0.000 1.205 15 P CA -0.122 63.038 63.100 0.100 0.000 0.771 15 P CB 0.304 32.058 31.700 0.089 0.000 0.858 16 H N 2.188 121.314 119.070 0.093 0.000 2.790 16 H HA 0.245 4.801 4.556 0.000 0.000 0.358 16 H C -0.581 174.778 175.328 0.052 0.000 1.103 16 H CA -0.229 55.882 56.048 0.105 0.000 1.426 16 H CB 0.067 29.904 29.762 0.126 0.000 1.424 16 H HN 0.274 nan 8.280 nan 0.000 0.599 17 I N 2.735 123.235 120.570 -0.115 0.000 2.441 17 I HA 0.220 4.390 4.170 0.000 0.000 0.295 17 I C -0.185 175.751 176.117 -0.301 0.000 0.994 17 I CA -0.430 60.768 61.300 -0.169 0.000 1.144 17 I CB 1.911 39.867 38.000 -0.072 0.000 1.314 17 I HN 0.634 nan 8.210 nan 0.000 0.445 18 T N 5.137 119.545 114.554 -0.243 0.000 2.965 18 T HA 0.342 4.692 4.350 0.000 0.000 0.306 18 T C -0.539 174.085 174.700 -0.126 0.000 0.991 18 T CA -0.396 61.579 62.100 -0.209 0.000 1.001 18 T CB 1.457 70.180 68.868 -0.241 0.000 0.984 18 T HN 0.108 nan 8.240 nan 0.000 0.446 19 V N 3.224 123.066 119.914 -0.120 0.000 2.383 19 V HA 0.432 4.552 4.120 0.000 0.000 0.275 19 V C 0.664 176.691 176.094 -0.113 0.000 1.036 19 V CA -0.409 61.829 62.300 -0.104 0.000 0.889 19 V CB 1.616 33.374 31.823 -0.109 0.000 0.985 19 V HN 0.913 nan 8.190 nan 0.000 0.459 20 S N 3.823 119.467 115.700 -0.092 0.000 2.565 20 S HA 0.639 5.109 4.470 0.000 0.000 0.274 20 S C 0.290 174.819 174.600 -0.119 0.000 1.309 20 S CA -0.051 58.095 58.200 -0.089 0.000 1.043 20 S CB 0.811 63.980 63.200 -0.052 0.000 0.939 20 S HN 1.009 nan 8.310 nan 0.000 0.504 21 G N 2.164 110.872 108.800 -0.153 0.000 2.432 21 G HA2 0.357 4.317 3.960 0.000 0.000 0.331 21 G HA3 0.357 4.317 3.960 0.000 0.000 0.331 21 G C 0.340 175.176 174.900 -0.107 0.000 1.170 21 G CA -0.573 44.399 45.100 -0.214 0.000 0.943 21 G HN 0.820 nan 8.290 nan 0.000 0.483 22 E N -0.514 119.665 120.200 -0.036 0.000 2.279 22 E HA -0.152 4.198 4.350 0.000 0.000 0.205 22 E C 0.156 176.961 176.600 0.341 0.000 1.028 22 E CA 1.865 58.373 56.400 0.179 0.000 0.830 22 E CB -0.044 29.847 29.700 0.320 0.000 0.736 22 E HN 0.591 nan 8.360 nan 0.000 0.478 23 W N -3.406 117.877 121.300 -0.028 0.000 3.074 23 W HA 0.490 5.150 4.660 0.000 0.000 0.332 23 W C 0.379 176.916 176.519 0.030 0.000 1.253 23 W CA -0.430 56.918 57.345 0.004 0.000 1.180 23 W CB 0.355 29.826 29.460 0.018 0.000 1.445 23 W HN -0.025 nan 8.180 nan 0.000 0.573 24 G N 1.288 110.288 108.800 0.334 0.000 2.168 24 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 24 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 24 G C 0.383 175.414 174.900 0.219 0.000 0.997 24 G CA 0.651 45.949 45.100 0.330 0.000 0.708 24 G HN 0.627 nan 8.290 nan 0.000 0.520 25 D N 0.063 120.528 120.400 0.109 0.000 2.309 25 D HA -0.024 4.616 4.640 0.000 0.000 0.212 25 D C 2.028 178.380 176.300 0.086 0.000 0.968 25 D CA 0.668 54.709 54.000 0.070 0.000 0.882 25 D CB -0.072 40.742 40.800 0.023 0.000 0.918 25 D HN 0.511 nan 8.370 nan 0.000 0.503 26 N N 0.348 119.104 118.700 0.094 0.000 2.398 26 N HA -0.047 4.693 4.740 0.000 0.000 0.188 26 N C 0.167 175.702 175.510 0.042 0.000 1.122 26 N CA 0.334 53.423 53.050 0.064 0.000 0.866 26 N CB 0.525 39.047 38.487 0.058 0.000 0.970 26 N HN 0.140 nan 8.380 nan 0.000 0.462 27 D N 0.404 120.837 120.400 0.055 0.000 2.463 27 D HA 0.111 4.751 4.640 0.000 0.000 0.224 27 D C -0.140 176.097 176.300 -0.105 0.000 1.174 27 D CA 0.017 53.970 54.000 -0.080 0.000 0.829 27 D CB 0.599 41.258 40.800 -0.234 0.000 0.993 27 D HN 0.029 nan 8.370 nan 0.000 0.497 28 R N 0.944 121.467 120.500 0.039 0.000 2.233 28 R HA 0.338 4.678 4.340 0.000 0.000 0.334 28 R C -0.437 175.879 176.300 0.027 0.000 1.037 28 R CA -0.344 55.796 56.100 0.067 0.000 0.920 28 R CB 1.631 31.991 30.300 0.101 0.000 1.137 28 R HN -0.163 nan 8.270 nan 0.000 0.492 29 V N 2.098 122.012 119.914 -0.001 0.000 2.617 29 V HA 0.771 4.891 4.120 0.000 0.000 0.298 29 V C 0.725 176.830 176.094 0.019 0.000 1.048 29 V CA -0.316 61.983 62.300 -0.002 0.000 0.964 29 V CB 1.575 33.378 31.823 -0.033 0.000 1.004 29 V HN 1.000 nan 8.190 nan 0.000 0.466 30 G N 3.604 112.419 108.800 0.025 0.000 2.484 30 G HA2 -0.012 3.948 3.960 0.000 0.000 0.685 30 G HA3 -0.012 3.948 3.960 0.000 0.000 0.685 30 G C -1.190 173.743 174.900 0.055 0.000 1.294 30 G CA -1.042 44.082 45.100 0.039 0.000 0.879 30 G HN 0.653 nan 8.290 nan 0.000 0.646 31 K N 2.127 122.564 120.400 0.062 0.000 2.389 31 K HA 0.460 4.780 4.320 0.000 0.000 0.261 31 K C -2.270 174.387 176.600 0.096 0.000 1.014 31 K CA -1.564 54.763 56.287 0.067 0.000 0.920 31 K CB 2.077 34.608 32.500 0.051 0.000 1.149 31 K HN 0.392 nan 8.250 nan 0.000 0.444 32 P HA -0.064 nan 4.420 nan 0.000 0.265 32 P C -0.868 176.436 177.300 0.006 0.000 1.193 32 P CA 0.023 63.122 63.100 -0.000 0.000 0.765 32 P CB 0.203 31.897 31.700 -0.010 0.000 0.823 33 F N 2.471 122.274 119.950 -0.244 0.000 2.561 33 F HA 0.681 5.208 4.527 0.000 0.000 0.321 33 F C -1.500 174.050 175.800 -0.418 0.000 1.065 33 F CA -1.308 56.582 58.000 -0.183 0.000 0.934 33 F CB 1.350 40.335 39.000 -0.025 0.000 1.215 33 F HN 0.158 nan 8.300 nan 0.000 0.471 34 Y N 1.399 121.723 120.300 0.040 0.000 2.446 34 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 34 Y C -0.053 175.856 175.900 0.015 0.000 1.055 34 Y CA -0.965 57.090 58.100 -0.075 0.000 1.101 34 Y CB 2.082 40.564 38.460 0.037 0.000 1.221 34 Y HN 0.753 nan 8.280 nan 0.000 0.460 35 S N 2.273 118.019 115.700 0.076 0.000 2.605 35 S HA 0.197 4.667 4.470 0.000 0.000 0.308 35 S C 0.081 174.780 174.600 0.164 0.000 1.113 35 S CA -0.575 57.723 58.200 0.162 0.000 1.049 35 S CB 0.346 63.591 63.200 0.076 0.000 1.001 35 S HN 0.730 nan 8.310 nan 0.000 0.480 36 Y N 4.614 124.948 120.300 0.057 0.000 2.200 36 Y HA -0.022 4.528 4.550 0.000 0.000 0.290 36 Y C 1.304 177.120 175.900 -0.139 0.000 1.137 36 Y CA 1.566 59.614 58.100 -0.087 0.000 1.163 36 Y CB -0.096 38.231 38.460 -0.221 0.000 0.988 36 Y HN 0.836 nan 8.280 nan 0.000 0.518 37 W N -0.192 121.138 121.300 0.050 0.000 2.381 37 W HA -0.182 4.478 4.660 0.000 0.000 0.301 37 W C 2.256 178.717 176.519 -0.096 0.000 1.205 37 W CA 1.116 58.438 57.345 -0.039 0.000 1.285 37 W CB -0.478 29.028 29.460 0.078 0.000 1.133 37 W HN 0.162 nan 8.180 nan 0.000 0.521 38 L N 0.544 121.863 121.223 0.160 0.000 2.141 38 L HA 0.078 4.418 4.340 0.000 0.000 0.209 38 L C 2.289 179.156 176.870 -0.004 0.000 1.094 38 L CA 2.288 57.174 54.840 0.077 0.000 0.763 38 L CB -1.150 40.940 42.059 0.051 0.000 0.908 38 L HN -0.008 nan 8.230 nan 0.000 0.437 39 G N -0.596 108.156 108.800 -0.081 0.000 2.501 39 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 39 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 39 G C 1.572 176.387 174.900 -0.143 0.000 1.114 39 G CA 0.759 45.782 45.100 -0.128 0.000 0.757 39 G HN 0.438 nan 8.290 nan 0.000 0.559 40 K N 0.029 120.346 120.400 -0.139 0.000 2.167 40 K HA 0.097 4.417 4.320 0.000 0.000 0.203 40 K C 2.161 178.805 176.600 0.072 0.000 1.052 40 K CA 1.127 57.397 56.287 -0.028 0.000 0.956 40 K CB 0.011 32.528 32.500 0.028 0.000 0.735 40 K HN 0.645 nan 8.250 nan 0.000 0.451 41 I N -3.731 116.873 120.570 0.056 0.000 4.082 41 I HA 0.312 4.482 4.170 0.000 0.000 0.337 41 I C 0.611 176.746 176.117 0.031 0.000 1.352 41 I CA -0.480 60.858 61.300 0.064 0.000 1.097 41 I CB 1.011 39.054 38.000 0.072 0.000 1.048 41 I HN -0.083 nan 8.210 nan 0.000 0.393 42 G N 0.524 109.332 108.800 0.014 0.000 2.682 42 G HA2 0.251 4.211 3.960 0.000 0.000 0.303 42 G HA3 0.251 4.211 3.960 0.000 0.000 0.303 42 G C -2.048 172.849 174.900 -0.005 0.000 1.341 42 G CA -0.553 44.550 45.100 0.005 0.000 0.784 42 G HN 0.126 nan 8.290 nan 0.000 0.497 43 D N -0.695 119.702 120.400 -0.005 0.000 2.399 43 D HA 0.451 5.091 4.640 0.000 0.000 0.241 43 D C 1.229 177.523 176.300 -0.010 0.000 1.133 43 D CA 0.743 54.741 54.000 -0.002 0.000 0.890 43 D CB 1.330 42.126 40.800 -0.006 0.000 1.201 43 D HN 0.516 nan 8.370 nan 0.000 0.432 44 A N 3.030 125.864 122.820 0.024 0.000 2.267 44 A HA 0.012 4.332 4.320 0.000 0.000 0.213 44 A C 0.856 178.393 177.584 -0.079 0.000 1.192 44 A CA -0.009 52.042 52.037 0.024 0.000 0.851 44 A CB -0.269 18.800 19.000 0.116 0.000 0.881 44 A HN 0.669 nan 8.150 nan 0.000 0.494 45 Q N 1.263 120.985 119.800 -0.129 0.000 2.293 45 Q HA 0.312 4.652 4.340 0.000 0.000 0.263 45 Q C -1.185 174.582 176.000 -0.389 0.000 1.002 45 Q CA -0.233 55.312 55.803 -0.430 0.000 0.910 45 Q CB 0.321 28.863 28.738 -0.325 0.000 1.185 45 Q HN 0.245 nan 8.270 nan 0.000 0.401 46 I N 4.123 124.350 120.570 -0.572 0.000 2.321 46 I HA 0.537 4.707 4.170 0.000 0.000 0.291 46 I C 0.741 176.693 176.117 -0.275 0.000 0.998 46 I CA 0.572 61.620 61.300 -0.420 0.000 1.227 46 I CB 0.224 37.866 38.000 -0.597 0.000 1.368 46 I HN 0.885 nan 8.210 nan 0.000 0.466 47 G N 8.296 117.020 108.800 -0.128 0.000 2.699 47 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 47 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 47 G C -3.193 171.685 174.900 -0.037 0.000 1.301 47 G CA -1.047 44.025 45.100 -0.047 0.000 0.816 47 G HN 0.442 nan 8.290 nan 0.000 0.595 48 P HA 0.707 nan 4.420 nan 0.000 0.287 48 P C -0.131 177.190 177.300 0.035 0.000 1.296 48 P CA -0.857 62.263 63.100 0.034 0.000 0.811 48 P CB 1.182 32.915 31.700 0.055 0.000 1.211 49 I N -0.152 120.447 120.570 0.048 0.000 2.648 49 I HA 0.387 4.557 4.170 0.000 0.000 0.304 49 I C -0.963 175.211 176.117 0.096 0.000 1.009 49 I CA -1.347 59.995 61.300 0.072 0.000 1.114 49 I CB 1.456 39.498 38.000 0.069 0.000 1.293 49 I HN 0.269 nan 8.210 nan 0.000 0.449 50 Y N 6.348 126.630 120.300 -0.030 0.000 2.323 50 Y HA 0.386 4.936 4.550 0.000 0.000 0.331 50 Y C -0.548 175.335 175.900 -0.029 0.000 1.092 50 Y CA -0.374 57.700 58.100 -0.043 0.000 1.150 50 Y CB 1.286 39.697 38.460 -0.083 0.000 1.200 50 Y HN 0.555 nan 8.280 nan 0.000 0.472 51 L N 4.405 125.239 121.223 -0.649 0.000 2.185 51 L HA 0.547 4.887 4.340 0.000 0.000 0.202 51 L C 1.243 177.695 176.870 -0.696 0.000 1.234 51 L CA 1.339 55.880 54.840 -0.499 0.000 1.175 51 L CB -1.135 40.712 42.059 -0.353 0.000 1.136 51 L HN 1.035 nan 8.230 nan 0.000 0.643 52 G N -1.747 106.674 108.800 -0.631 0.000 2.860 52 G HA2 -0.032 3.928 3.960 0.000 0.000 0.553 52 G HA3 -0.032 3.928 3.960 0.000 0.000 0.553 52 G C 0.635 175.495 174.900 -0.067 0.000 1.439 52 G CA 0.213 45.118 45.100 -0.325 0.000 0.879 52 G HN 0.755 nan 8.290 nan 0.000 0.545 53 A N 0.214 123.062 122.820 0.047 0.000 1.834 53 A HA 0.059 4.379 4.320 0.000 0.000 0.216 53 A C 2.997 180.652 177.584 0.120 0.000 1.203 53 A CA 3.813 55.899 52.037 0.081 0.000 0.621 53 A CB -1.317 17.743 19.000 0.100 0.000 0.841 53 A HN 2.449 nan 8.150 nan 0.000 0.446 54 S N -0.137 115.656 115.700 0.155 0.000 2.365 54 S HA -0.111 4.359 4.470 0.000 0.000 0.225 54 S C 2.080 176.804 174.600 0.207 0.000 1.039 54 S CA 1.733 60.043 58.200 0.184 0.000 1.033 54 S CB -1.585 61.711 63.200 0.160 0.000 0.887 54 S HN 0.896 nan 8.310 nan 0.000 0.447 55 G N 1.936 110.819 108.800 0.138 0.000 2.480 55 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 55 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 55 G C 1.433 176.509 174.900 0.293 0.000 1.200 55 G CA 1.008 46.232 45.100 0.207 0.000 0.782 55 G HN 0.524 nan 8.290 nan 0.000 0.554 56 I N 1.432 122.094 120.570 0.154 0.000 2.248 56 I HA -0.252 3.918 4.170 0.000 0.000 0.248 56 I C 3.245 179.462 176.117 0.165 0.000 1.107 56 I CA 0.994 62.370 61.300 0.127 0.000 1.373 56 I CB -0.107 37.913 38.000 0.032 0.000 1.055 56 I HN 0.282 nan 8.210 nan 0.000 0.418 57 A N 0.485 123.405 122.820 0.167 0.000 1.877 57 A HA -0.180 4.140 4.320 0.000 0.000 0.216 57 A C 2.546 180.277 177.584 0.245 0.000 1.186 57 A CA 1.768 53.887 52.037 0.137 0.000 0.620 57 A CB -0.892 18.261 19.000 0.255 0.000 0.822 57 A HN 0.438 nan 8.150 nan 0.000 0.443 58 A N -1.248 121.825 122.820 0.421 0.000 1.908 58 A HA -0.132 4.188 4.320 0.000 0.000 0.218 58 A C 2.056 179.870 177.584 0.384 0.000 1.181 58 A CA 1.765 54.113 52.037 0.519 0.000 0.627 58 A CB -0.796 18.654 19.000 0.749 0.000 0.818 58 A HN 0.616 nan 8.150 nan 0.000 0.445 59 F N 0.741 120.808 119.950 0.194 0.000 2.126 59 F HA -0.119 4.408 4.527 0.000 0.000 0.299 59 F C 2.563 178.375 175.800 0.021 0.000 1.096 59 F CA 1.035 59.089 58.000 0.091 0.000 1.255 59 F CB -0.472 38.570 39.000 0.071 0.000 0.997 59 F HN 0.278 nan 8.300 nan 0.000 0.479 60 A N 0.160 123.042 122.820 0.105 0.000 1.841 60 A HA -0.205 4.115 4.320 0.000 0.000 0.216 60 A C 2.091 179.549 177.584 -0.209 0.000 1.199 60 A CA 1.960 53.917 52.037 -0.133 0.000 0.621 60 A CB -1.568 17.290 19.000 -0.236 0.000 0.835 60 A HN 0.352 nan 8.150 nan 0.000 0.445 61 F N 0.544 120.552 119.950 0.096 0.000 2.161 61 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 61 F C 2.670 178.494 175.800 0.041 0.000 1.089 61 F CA 0.901 58.996 58.000 0.157 0.000 1.282 61 F CB -1.160 37.979 39.000 0.232 0.000 1.010 61 F HN 0.278 nan 8.300 nan 0.000 0.485 62 G N -0.837 108.065 108.800 0.170 0.000 2.433 62 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 62 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 62 G C 1.899 176.719 174.900 -0.133 0.000 1.186 62 G CA 1.147 46.257 45.100 0.015 0.000 0.779 62 G HN 0.358 nan 8.290 nan 0.000 0.543 63 S N 0.337 115.884 115.700 -0.255 0.000 2.383 63 S HA -0.129 4.341 4.470 0.000 0.000 0.229 63 S C 2.540 176.985 174.600 -0.259 0.000 1.030 63 S CA 1.741 59.751 58.200 -0.317 0.000 1.002 63 S CB -0.503 62.429 63.200 -0.447 0.000 0.829 63 S HN 0.481 nan 8.310 nan 0.000 0.467 64 T N 2.615 117.001 114.554 -0.280 0.000 2.652 64 T HA -0.117 4.233 4.350 0.000 0.000 0.267 64 T C 2.199 176.696 174.700 -0.339 0.000 1.039 64 T CA 1.326 63.177 62.100 -0.415 0.000 1.153 64 T CB -0.708 67.714 68.868 -0.744 0.000 0.863 64 T HN 0.480 nan 8.240 nan 0.000 0.428 65 A N 1.106 123.805 122.820 -0.201 0.000 1.903 65 A HA -0.165 4.155 4.320 0.000 0.000 0.219 65 A C 2.314 179.759 177.584 -0.231 0.000 1.191 65 A CA 1.810 53.752 52.037 -0.157 0.000 0.638 65 A CB -1.020 17.918 19.000 -0.103 0.000 0.823 65 A HN 0.510 nan 8.150 nan 0.000 0.451 66 I N -0.214 120.239 120.570 -0.196 0.000 2.113 66 I HA -0.281 3.889 4.170 0.000 0.000 0.238 66 I C 2.447 178.492 176.117 -0.120 0.000 1.070 66 I CA 1.466 62.670 61.300 -0.160 0.000 1.332 66 I CB -0.335 37.588 38.000 -0.127 0.000 1.044 66 I HN 0.355 nan 8.210 nan 0.000 0.402 67 L N 0.261 121.401 121.223 -0.137 0.000 2.013 67 L HA -0.280 4.060 4.340 0.000 0.000 0.212 67 L C 2.524 179.323 176.870 -0.118 0.000 1.073 67 L CA 1.648 56.426 54.840 -0.103 0.000 0.753 67 L CB -0.968 40.945 42.059 -0.243 0.000 0.890 67 L HN 0.256 nan 8.230 nan 0.000 0.432 68 I N 0.191 120.638 120.570 -0.205 0.000 2.145 68 I HA -0.358 3.812 4.170 0.000 0.000 0.244 68 I C 2.532 178.574 176.117 -0.125 0.000 1.075 68 I CA 1.790 62.977 61.300 -0.188 0.000 1.332 68 I CB -0.473 37.466 38.000 -0.102 0.000 1.033 68 I HN 0.208 nan 8.210 nan 0.000 0.410 69 I N 0.467 120.944 120.570 -0.153 0.000 2.113 69 I HA -0.298 3.872 4.170 0.000 0.000 0.238 69 I C 2.589 178.714 176.117 0.014 0.000 1.070 69 I CA 1.431 62.654 61.300 -0.128 0.000 1.332 69 I CB -0.535 37.323 38.000 -0.237 0.000 1.044 69 I HN 0.211 nan 8.210 nan 0.000 0.402 70 L N -0.148 121.128 121.223 0.088 0.000 2.081 70 L HA -0.267 4.073 4.340 0.000 0.000 0.212 70 L C 2.705 179.673 176.870 0.163 0.000 1.080 70 L CA 1.858 56.816 54.840 0.197 0.000 0.754 70 L CB -0.701 41.483 42.059 0.209 0.000 0.893 70 L HN 0.198 nan 8.230 nan 0.000 0.433 71 F N 0.495 120.401 119.950 -0.073 0.000 2.113 71 F HA -0.163 4.364 4.527 0.000 0.000 0.297 71 F C 2.562 178.308 175.800 -0.089 0.000 1.103 71 F CA 1.284 59.240 58.000 -0.074 0.000 1.248 71 F CB -0.571 38.329 39.000 -0.166 0.000 0.999 71 F HN 0.167 nan 8.300 nan 0.000 0.475 72 N N -0.202 118.519 118.700 0.036 0.000 2.223 72 N HA -0.167 4.573 4.740 0.000 0.000 0.185 72 N C 1.878 177.378 175.510 -0.017 0.000 1.016 72 N CA 1.416 54.447 53.050 -0.032 0.000 0.863 72 N CB -0.192 38.283 38.487 -0.021 0.000 0.983 72 N HN 0.322 nan 8.380 nan 0.000 0.429 73 M N 0.708 120.330 119.600 0.036 0.000 2.099 73 M HA -0.053 4.427 4.480 0.000 0.000 0.262 73 M C 2.512 178.866 176.300 0.090 0.000 1.067 73 M CA 1.068 56.422 55.300 0.090 0.000 1.124 73 M CB -0.429 32.269 32.600 0.164 0.000 1.353 73 M HN 0.075 nan 8.290 nan 0.000 0.410 74 A N 0.771 123.599 122.820 0.013 0.000 1.948 74 A HA -0.143 4.177 4.320 0.000 0.000 0.220 74 A C 2.377 179.499 177.584 -0.770 0.000 1.177 74 A CA 2.200 54.064 52.037 -0.289 0.000 0.636 74 A CB -0.896 17.838 19.000 -0.443 0.000 0.815 74 A HN 0.540 nan 8.150 nan 0.000 0.449 75 A N -0.839 121.508 122.820 -0.788 0.000 1.929 75 A HA -0.087 4.233 4.320 0.000 0.000 0.216 75 A C 1.902 179.246 177.584 -0.400 0.000 1.176 75 A CA 1.483 52.954 52.037 -0.943 0.000 0.628 75 A CB -0.491 18.272 19.000 -0.395 0.000 0.816 75 A HN 0.624 nan 8.150 nan 0.000 0.444 76 E N -0.063 120.038 120.200 -0.166 0.000 2.273 76 E HA -0.153 4.197 4.350 0.000 0.000 0.198 76 E C 0.566 177.170 176.600 0.006 0.000 1.002 76 E CA 1.464 57.858 56.400 -0.011 0.000 0.828 76 E CB -0.075 29.669 29.700 0.073 0.000 0.747 76 E HN 0.533 nan 8.360 nan 0.000 0.491 77 V N -1.835 118.057 119.914 -0.037 0.000 2.854 77 V HA 0.156 4.276 4.120 0.000 0.000 0.366 77 V C 0.146 176.263 176.094 0.039 0.000 1.322 77 V CA -0.362 61.962 62.300 0.040 0.000 1.243 77 V CB 0.009 31.905 31.823 0.121 0.000 1.337 77 V HN 0.293 nan 8.190 nan 0.000 0.585 78 H N 1.726 120.697 119.070 -0.165 0.000 2.445 78 H HA -0.283 4.273 4.556 0.000 0.000 0.322 78 H C 0.328 175.661 175.328 0.009 0.000 1.053 78 H CA 1.097 57.083 56.048 -0.102 0.000 1.109 78 H CB -1.327 28.441 29.762 0.011 0.000 1.546 78 H HN 0.800 nan 8.280 nan 0.000 0.397 79 F N -1.485 118.435 119.950 -0.049 0.000 3.097 79 F HA -0.278 4.249 4.527 0.000 0.000 0.278 79 F C 0.972 176.754 175.800 -0.031 0.000 0.917 79 F CA 1.465 59.397 58.000 -0.115 0.000 0.962 79 F CB -0.995 37.872 39.000 -0.222 0.000 0.964 79 F HN 0.373 nan 8.300 nan 0.000 0.668 80 D N 1.633 122.119 120.400 0.142 0.000 2.325 80 D HA 0.131 4.771 4.640 0.000 0.000 0.251 80 D C -1.203 175.193 176.300 0.161 0.000 1.196 80 D CA -1.847 52.242 54.000 0.148 0.000 0.866 80 D CB 1.391 42.279 40.800 0.147 0.000 1.101 80 D HN -0.063 nan 8.370 nan 0.000 0.476 81 P HA -0.135 nan 4.420 nan 0.000 0.216 81 P C 1.646 179.096 177.300 0.250 0.000 1.150 81 P CA 0.512 63.692 63.100 0.134 0.000 0.837 81 P CB 0.425 32.167 31.700 0.070 0.000 0.786 82 L N -0.680 120.662 121.223 0.198 0.000 2.131 82 L HA -0.046 4.294 4.340 0.000 0.000 0.206 82 L C 2.215 179.221 176.870 0.226 0.000 1.087 82 L CA 1.657 56.626 54.840 0.216 0.000 0.767 82 L CB -0.796 41.352 42.059 0.149 0.000 0.917 82 L HN -0.195 nan 8.230 nan 0.000 0.441 83 Q N -1.216 118.701 119.800 0.194 0.000 2.378 83 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 83 Q C 1.902 178.025 176.000 0.205 0.000 0.954 83 Q CA 0.975 56.867 55.803 0.148 0.000 0.901 83 Q CB -0.192 28.616 28.738 0.116 0.000 0.981 83 Q HN 0.560 nan 8.270 nan 0.000 0.483 84 F N 0.359 120.393 119.950 0.140 0.000 2.074 84 F HA -0.170 4.357 4.527 0.000 0.000 0.293 84 F C 2.053 178.021 175.800 0.280 0.000 1.116 84 F CA 1.088 59.199 58.000 0.184 0.000 1.212 84 F CB -0.533 38.555 39.000 0.145 0.000 0.998 84 F HN 0.062 nan 8.300 nan 0.000 0.471 85 F N 1.379 121.437 119.950 0.180 0.000 2.091 85 F HA -0.240 4.287 4.527 0.000 0.000 0.299 85 F C 2.728 178.556 175.800 0.047 0.000 1.103 85 F CA 2.175 60.198 58.000 0.038 0.000 1.228 85 F CB -0.528 38.528 39.000 0.094 0.000 0.984 85 F HN -0.044 nan 8.300 nan 0.000 0.477 86 R N 0.371 120.839 120.500 -0.053 0.000 2.082 86 R HA -0.222 4.118 4.340 0.000 0.000 0.234 86 R C 2.035 178.322 176.300 -0.023 0.000 1.136 86 R CA 2.406 58.432 56.100 -0.123 0.000 0.935 86 R CB -0.487 29.787 30.300 -0.042 0.000 0.842 86 R HN 0.479 nan 8.270 nan 0.000 0.430 87 Q N -0.547 119.278 119.800 0.043 0.000 2.425 87 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 87 Q C 1.440 177.625 176.000 0.308 0.000 0.933 87 Q CA 0.058 55.945 55.803 0.140 0.000 0.939 87 Q CB -0.046 28.727 28.738 0.058 0.000 1.044 87 Q HN 0.241 nan 8.270 nan 0.000 0.513 88 F N 1.666 121.605 119.950 -0.019 0.000 2.104 88 F HA -0.407 4.120 4.527 -0.000 0.000 0.289 88 F C 1.497 177.327 175.800 0.051 0.000 1.115 88 F CA 1.965 59.900 58.000 -0.109 0.000 1.273 88 F CB -0.586 38.348 39.000 -0.111 0.000 0.933 88 F HN 0.067 nan 8.300 nan 0.000 0.517 89 F N -0.639 119.227 119.950 -0.140 0.000 2.176 89 F HA -0.304 4.223 4.527 0.000 0.000 0.301 89 F C 2.375 177.891 175.800 -0.473 0.000 1.071 89 F CA 1.668 59.337 58.000 -0.552 0.000 1.289 89 F CB -1.162 37.297 39.000 -0.900 0.000 1.028 89 F HN 0.223 nan 8.300 nan 0.000 0.494 90 W N 0.116 121.465 121.300 0.082 0.000 2.863 90 W HA 0.194 4.854 4.660 0.000 0.000 0.258 90 W C 0.440 177.003 176.519 0.075 0.000 1.298 90 W CA 0.087 57.555 57.345 0.205 0.000 1.451 90 W CB -0.366 29.233 29.460 0.233 0.000 1.107 90 W HN -0.135 nan 8.180 nan 0.000 0.641 91 L N 0.360 121.640 121.223 0.096 0.000 2.418 91 L HA 0.710 5.050 4.340 0.000 0.000 0.265 91 L C 0.653 177.440 176.870 -0.139 0.000 1.143 91 L CA -0.050 54.791 54.840 0.002 0.000 0.809 91 L CB 0.286 42.308 42.059 -0.061 0.000 1.124 91 L HN -0.227 nan 8.230 nan 0.000 0.456 92 G N 1.486 110.199 108.800 -0.146 0.000 2.576 92 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 92 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 92 G C -2.243 172.428 174.900 -0.382 0.000 1.442 92 G CA -0.711 44.189 45.100 -0.333 0.000 0.792 92 G HN 0.423 nan 8.290 nan 0.000 0.491 93 L N 1.068 122.145 121.223 -0.244 0.000 2.277 93 L HA 0.705 5.045 4.340 0.000 0.000 0.284 93 L C -1.091 175.793 176.870 0.025 0.000 1.028 93 L CA -0.923 53.918 54.840 0.000 0.000 0.835 93 L CB 0.007 42.178 42.059 0.186 0.000 1.215 93 L HN 0.498 nan 8.230 nan 0.000 0.425 94 Y N 5.331 125.764 120.300 0.221 0.000 2.300 94 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 94 Y C -1.861 173.941 175.900 -0.163 0.000 1.270 94 Y CA -2.068 56.059 58.100 0.044 0.000 1.352 94 Y CB -0.020 38.459 38.460 0.032 0.000 1.286 94 Y HN 0.512 nan 8.280 nan 0.000 0.536 95 P HA 0.131 nan 4.420 nan 0.000 0.277 95 P C -2.615 174.601 177.300 -0.139 0.000 1.271 95 P CA -1.692 60.996 63.100 -0.687 0.000 0.795 95 P CB -0.150 31.074 31.700 -0.794 0.000 1.101 96 P HA -0.032 nan 4.420 nan 0.000 0.256 96 P C 0.590 177.911 177.300 0.035 0.000 1.173 96 P CA 0.729 63.894 63.100 0.108 0.000 0.768 96 P CB 0.037 31.882 31.700 0.243 0.000 0.758 97 K N 2.462 122.885 120.400 0.038 0.000 2.103 97 K HA 0.056 4.376 4.320 0.000 0.000 0.204 97 K C 1.106 177.652 176.600 -0.089 0.000 1.052 97 K CA 0.660 56.933 56.287 -0.023 0.000 0.945 97 K CB -0.066 32.420 32.500 -0.023 0.000 0.722 97 K HN 0.463 nan 8.250 nan 0.000 0.443 98 A N 1.675 124.390 122.820 -0.175 0.000 2.287 98 A HA 0.133 4.453 4.320 0.000 0.000 0.273 98 A C -0.297 176.960 177.584 -0.545 0.000 1.091 98 A CA -0.350 51.451 52.037 -0.394 0.000 0.817 98 A CB 0.525 19.202 19.000 -0.538 0.000 1.069 98 A HN 0.133 nan 8.150 nan 0.000 0.492 99 Q N 0.129 119.660 119.800 -0.448 0.000 2.323 99 Q HA 0.365 4.705 4.340 0.000 0.000 0.257 99 Q C -1.351 174.424 176.000 -0.376 0.000 1.022 99 Q CA 0.721 56.342 55.803 -0.304 0.000 0.919 99 Q CB -0.022 28.621 28.738 -0.159 0.000 1.220 99 Q HN 0.612 nan 8.270 nan 0.000 0.427 100 Y N 3.024 123.357 120.300 0.055 0.000 2.467 100 Y HA 0.378 4.928 4.550 0.000 0.000 0.250 100 Y C 1.472 177.403 175.900 0.053 0.000 1.155 100 Y CA 0.196 58.333 58.100 0.062 0.000 1.249 100 Y CB 0.490 39.003 38.460 0.087 0.000 1.146 100 Y HN 0.897 nan 8.280 nan 0.000 0.524 101 G N 0.787 109.657 108.800 0.115 0.000 2.536 101 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 101 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 101 G C 0.850 175.760 174.900 0.017 0.000 1.152 101 G CA 0.489 45.608 45.100 0.031 0.000 0.970 101 G HN 0.061 nan 8.290 nan 0.000 0.549 102 M N 2.699 122.297 119.600 -0.003 0.000 2.441 102 M HA 0.249 4.729 4.480 0.000 0.000 0.244 102 M C 1.799 178.262 176.300 0.272 0.000 1.122 102 M CA 0.593 55.871 55.300 -0.037 0.000 1.041 102 M CB -0.675 31.866 32.600 -0.099 0.000 1.438 102 M HN 0.832 nan 8.290 nan 0.000 0.484 103 G N 1.357 110.303 108.800 0.244 0.000 2.380 103 G HA2 0.282 4.242 3.960 0.000 0.000 0.242 103 G HA3 0.282 4.242 3.960 0.000 0.000 0.242 103 G C 0.089 175.112 174.900 0.205 0.000 1.298 103 G CA -0.515 44.702 45.100 0.195 0.000 0.878 103 G HN 0.372 nan 8.290 nan 0.000 0.542 104 I N 4.265 124.886 120.570 0.085 0.000 2.671 104 I HA 0.043 4.213 4.170 0.000 0.000 0.285 104 I C -1.473 174.550 176.117 -0.158 0.000 1.148 104 I CA -1.075 60.196 61.300 -0.049 0.000 1.386 104 I CB 0.364 38.319 38.000 -0.074 0.000 1.406 104 I HN 0.294 nan 8.210 nan 0.000 0.540 105 P HA 0.313 nan 4.420 nan 0.000 0.281 105 P C -2.507 174.566 177.300 -0.379 0.000 1.249 105 P CA -1.803 61.060 63.100 -0.394 0.000 0.810 105 P CB -0.168 31.428 31.700 -0.173 0.000 1.008 106 P HA 0.022 nan 4.420 nan 0.000 0.265 106 P C 1.210 178.298 177.300 -0.354 0.000 1.187 106 P CA 0.153 63.014 63.100 -0.399 0.000 0.766 106 P CB 0.518 31.883 31.700 -0.558 0.000 0.820 107 L N 1.752 122.818 121.223 -0.262 0.000 2.043 107 L HA -0.268 4.072 4.340 0.000 0.000 0.212 107 L C 2.761 179.640 176.870 0.016 0.000 1.075 107 L CA 1.794 56.458 54.840 -0.293 0.000 0.752 107 L CB -1.008 40.875 42.059 -0.292 0.000 0.891 107 L HN 0.638 nan 8.230 nan 0.000 0.432 108 H N -1.687 117.471 119.070 0.145 0.000 2.357 108 H HA -0.124 4.432 4.556 0.000 0.000 0.301 108 H C 0.680 176.145 175.328 0.228 0.000 1.082 108 H CA 1.199 57.388 56.048 0.234 0.000 1.342 108 H CB -0.342 29.532 29.762 0.188 0.000 1.389 108 H HN 0.220 nan 8.280 nan 0.000 0.511 109 D N 0.189 120.449 120.400 -0.234 0.000 3.110 109 D HA 0.237 4.877 4.640 0.000 0.000 0.254 109 D C 1.022 177.379 176.300 0.095 0.000 1.283 109 D CA 0.537 54.552 54.000 0.025 0.000 0.944 109 D CB -0.515 40.339 40.800 0.089 0.000 1.066 109 D HN 0.727 nan 8.370 nan 0.000 0.496 110 G N -0.169 108.722 108.800 0.152 0.000 2.278 110 G HA2 -0.254 3.706 3.960 0.000 0.000 0.210 110 G HA3 -0.254 3.706 3.960 0.000 0.000 0.210 110 G C 1.344 176.344 174.900 0.167 0.000 1.000 110 G CA 0.183 45.395 45.100 0.186 0.000 0.635 110 G HN 0.523 nan 8.290 nan 0.000 0.495 111 G N 0.221 109.016 108.800 -0.009 0.000 2.459 111 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 111 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 111 G C 1.440 176.259 174.900 -0.134 0.000 1.183 111 G CA 1.509 46.505 45.100 -0.175 0.000 0.776 111 G HN 0.579 nan 8.290 nan 0.000 0.552 112 W N -0.843 120.509 121.300 0.086 0.000 2.421 112 W HA 0.118 4.778 4.660 0.000 0.000 0.270 112 W C 2.178 178.754 176.519 0.095 0.000 1.233 112 W CA -0.074 57.316 57.345 0.075 0.000 1.226 112 W CB -0.157 29.357 29.460 0.091 0.000 1.121 112 W HN 0.357 nan 8.180 nan 0.000 0.579 113 W N -0.048 121.358 121.300 0.177 0.000 2.408 113 W HA -0.132 4.528 4.660 0.000 0.000 0.311 113 W C 2.086 178.645 176.519 0.066 0.000 1.190 113 W CA 1.044 58.484 57.345 0.159 0.000 1.321 113 W CB -0.797 28.762 29.460 0.164 0.000 1.143 113 W HN -0.232 nan 8.180 nan 0.000 0.501 114 L N 0.852 122.092 121.223 0.028 0.000 2.353 114 L HA -0.173 4.167 4.340 0.000 0.000 0.220 114 L C 2.198 178.865 176.870 -0.338 0.000 1.133 114 L CA 1.735 56.342 54.840 -0.388 0.000 0.798 114 L CB -0.609 41.226 42.059 -0.374 0.000 0.922 114 L HN 0.108 nan 8.230 nan 0.000 0.445 115 M N -2.244 117.261 119.600 -0.157 0.000 2.193 115 M HA -0.063 4.417 4.480 0.000 0.000 0.265 115 M C 2.299 178.615 176.300 0.027 0.000 1.071 115 M CA 1.253 56.526 55.300 -0.046 0.000 1.140 115 M CB -0.474 32.188 32.600 0.104 0.000 1.369 115 M HN 0.343 nan 8.290 nan 0.000 0.423 116 A N 0.854 123.634 122.820 -0.066 0.000 1.908 116 A HA -0.090 4.230 4.320 0.000 0.000 0.218 116 A C 2.317 179.770 177.584 -0.217 0.000 1.181 116 A CA 2.060 53.975 52.037 -0.204 0.000 0.627 116 A CB -1.549 17.142 19.000 -0.515 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.445 117 G N -0.412 108.190 108.800 -0.329 0.000 2.422 117 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 117 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 117 G C 1.474 176.223 174.900 -0.252 0.000 1.146 117 G CA 1.243 46.145 45.100 -0.331 0.000 0.769 117 G HN 0.462 nan 8.290 nan 0.000 0.547 118 L N -0.152 120.900 121.223 -0.286 0.000 1.988 118 L HA 0.192 4.532 4.340 0.000 0.000 0.207 118 L C 2.583 179.249 176.870 -0.339 0.000 1.071 118 L CA 1.578 56.211 54.840 -0.344 0.000 0.744 118 L CB -0.892 40.902 42.059 -0.441 0.000 0.893 118 L HN 0.220 nan 8.230 nan 0.000 0.433 119 F N -0.893 118.977 119.950 -0.133 0.000 2.202 119 F HA -0.265 4.262 4.527 0.000 0.000 0.301 119 F C 2.588 178.349 175.800 -0.064 0.000 1.082 119 F CA 1.771 59.734 58.000 -0.062 0.000 1.313 119 F CB -0.479 38.539 39.000 0.030 0.000 1.024 119 F HN 0.195 nan 8.300 nan 0.000 0.495 120 M N -0.300 119.331 119.600 0.052 0.000 2.132 120 M HA -0.179 4.301 4.480 0.000 0.000 0.263 120 M C 1.996 178.292 176.300 -0.007 0.000 1.065 120 M CA 1.809 57.132 55.300 0.037 0.000 1.122 120 M CB -0.412 32.220 32.600 0.053 0.000 1.365 120 M HN 0.047 nan 8.290 nan 0.000 0.411 121 T N 1.870 116.372 114.554 -0.086 0.000 2.746 121 T HA -0.121 4.229 4.350 0.000 0.000 0.267 121 T C 1.778 176.386 174.700 -0.153 0.000 1.039 121 T CA 1.522 63.553 62.100 -0.115 0.000 1.142 121 T CB -0.435 68.337 68.868 -0.161 0.000 0.866 121 T HN 0.395 nan 8.240 nan 0.000 0.444 122 L N 0.991 122.040 121.223 -0.290 0.000 2.046 122 L HA -0.103 4.237 4.340 0.000 0.000 0.208 122 L C 2.893 179.598 176.870 -0.276 0.000 1.077 122 L CA 1.242 55.757 54.840 -0.542 0.000 0.747 122 L CB -0.738 40.556 42.059 -1.276 0.000 0.896 122 L HN 0.282 nan 8.230 nan 0.000 0.432 123 S N 0.165 115.868 115.700 0.004 0.000 2.370 123 S HA -0.160 4.310 4.470 0.000 0.000 0.226 123 S C 2.019 176.779 174.600 0.267 0.000 1.033 123 S CA 1.218 59.582 58.200 0.274 0.000 1.011 123 S CB -0.191 63.160 63.200 0.251 0.000 0.852 123 S HN 0.316 nan 8.310 nan 0.000 0.457 124 L N 0.624 121.948 121.223 0.168 0.000 2.056 124 L HA 0.032 4.372 4.340 0.000 0.000 0.207 124 L C 2.921 179.942 176.870 0.251 0.000 1.078 124 L CA 1.241 56.208 54.840 0.212 0.000 0.749 124 L CB -1.253 40.858 42.059 0.087 0.000 0.901 124 L HN 0.513 nan 8.230 nan 0.000 0.433 125 G N -0.406 108.469 108.800 0.125 0.000 2.440 125 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 125 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 125 G C 1.700 176.770 174.900 0.283 0.000 1.154 125 G CA 1.035 46.211 45.100 0.126 0.000 0.767 125 G HN 0.420 nan 8.290 nan 0.000 0.552 126 S N -0.426 115.456 115.700 0.303 0.000 2.368 126 S HA -0.120 4.350 4.470 0.000 0.000 0.224 126 S C 1.855 176.716 174.600 0.436 0.000 1.029 126 S CA 0.853 59.275 58.200 0.371 0.000 0.988 126 S CB -0.486 62.987 63.200 0.455 0.000 0.838 126 S HN 0.631 nan 8.310 nan 0.000 0.462 127 W N 0.692 122.185 121.300 0.321 0.000 2.392 127 W HA -0.154 4.506 4.660 0.000 0.000 0.279 127 W C 1.846 178.628 176.519 0.438 0.000 1.225 127 W CA 0.809 58.369 57.345 0.359 0.000 1.233 127 W CB -0.300 29.405 29.460 0.409 0.000 1.122 127 W HN 0.439 nan 8.180 nan 0.000 0.561 128 W N 1.283 122.818 121.300 0.392 0.000 2.355 128 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 128 W C 2.356 178.958 176.519 0.139 0.000 1.206 128 W CA 2.551 60.044 57.345 0.246 0.000 1.284 128 W CB -0.875 28.591 29.460 0.010 0.000 1.145 128 W HN -0.283 nan 8.180 nan 0.000 0.502 129 I N 0.484 121.266 120.570 0.353 0.000 2.194 129 I HA -0.377 3.793 4.170 0.000 0.000 0.246 129 I C 2.613 178.714 176.117 -0.027 0.000 1.093 129 I CA 1.979 63.387 61.300 0.180 0.000 1.355 129 I CB -1.027 37.124 38.000 0.251 0.000 1.046 129 I HN 0.091 nan 8.210 nan 0.000 0.413 130 R N 1.009 121.439 120.500 -0.116 0.000 2.081 130 R HA -0.142 4.198 4.340 0.000 0.000 0.235 130 R C 2.311 178.400 176.300 -0.353 0.000 1.131 130 R CA 1.448 57.388 56.100 -0.267 0.000 0.960 130 R CB -0.109 29.829 30.300 -0.604 0.000 0.856 130 R HN 0.164 nan 8.270 nan 0.000 0.436 131 V N 0.247 119.912 119.914 -0.415 0.000 2.358 131 V HA -0.233 3.887 4.120 0.000 0.000 0.246 131 V C 1.927 177.793 176.094 -0.379 0.000 1.047 131 V CA 1.802 63.882 62.300 -0.368 0.000 1.035 131 V CB -0.612 31.068 31.823 -0.238 0.000 0.658 131 V HN 0.410 nan 8.190 nan 0.000 0.452 132 Y N 1.196 121.096 120.300 -0.667 0.000 2.153 132 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 132 Y C 2.925 178.607 175.900 -0.363 0.000 1.127 132 Y CA 2.018 59.711 58.100 -0.677 0.000 1.131 132 Y CB -0.460 37.335 38.460 -1.108 0.000 0.995 132 Y HN 0.270 nan 8.280 nan 0.000 0.505 133 S N 0.438 116.118 115.700 -0.034 0.000 2.368 133 S HA -0.191 4.279 4.470 0.000 0.000 0.225 133 S C 2.127 176.568 174.600 -0.265 0.000 1.030 133 S CA 1.103 59.336 58.200 0.055 0.000 0.999 133 S CB -0.447 62.939 63.200 0.310 0.000 0.844 133 S HN 0.445 nan 8.310 nan 0.000 0.459 134 R N 0.962 121.245 120.500 -0.363 0.000 2.285 134 R HA 0.196 4.536 4.340 0.000 0.000 0.213 134 R C 2.349 178.367 176.300 -0.470 0.000 1.068 134 R CA 0.947 56.730 56.100 -0.529 0.000 1.004 134 R CB -1.107 28.897 30.300 -0.492 0.000 0.873 134 R HN 0.647 nan 8.270 nan 0.000 0.467 135 A N 0.689 123.260 122.820 -0.415 0.000 1.874 135 A HA -0.050 4.270 4.320 0.000 0.000 0.214 135 A C 2.111 179.473 177.584 -0.369 0.000 1.189 135 A CA 0.523 52.341 52.037 -0.366 0.000 0.615 135 A CB -0.159 18.611 19.000 -0.383 0.000 0.830 135 A HN 0.043 nan 8.150 nan 0.000 0.443 136 R N -0.020 120.231 120.500 -0.415 0.000 2.091 136 R HA -0.110 4.230 4.340 0.000 0.000 0.238 136 R C 2.390 178.530 176.300 -0.267 0.000 1.136 136 R CA 1.478 57.405 56.100 -0.288 0.000 0.959 136 R CB -1.155 29.041 30.300 -0.174 0.000 0.856 136 R HN 0.519 nan 8.270 nan 0.000 0.437 137 A N 0.835 123.306 122.820 -0.581 0.000 1.940 137 A HA -0.100 4.220 4.320 0.000 0.000 0.219 137 A C 2.095 179.409 177.584 -0.451 0.000 1.176 137 A CA 1.164 52.707 52.037 -0.823 0.000 0.631 137 A CB -0.409 17.767 19.000 -1.374 0.000 0.814 137 A HN 0.245 nan 8.150 nan 0.000 0.446 138 L N -0.934 120.057 121.223 -0.387 0.000 2.611 138 L HA 0.246 4.586 4.340 0.000 0.000 0.229 138 L C 1.405 178.162 176.870 -0.188 0.000 1.137 138 L CA 0.355 55.033 54.840 -0.270 0.000 0.901 138 L CB -0.238 41.663 42.059 -0.263 0.000 1.098 138 L HN 0.559 nan 8.230 nan 0.000 0.456 139 G N 0.816 109.512 108.800 -0.173 0.000 2.221 139 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 139 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 139 G C 0.038 174.872 174.900 -0.111 0.000 1.041 139 G CA 0.049 45.078 45.100 -0.117 0.000 0.807 139 G HN 0.258 nan 8.290 nan 0.000 0.502 140 L N -0.433 120.705 121.223 -0.142 0.000 2.358 140 L HA 0.768 5.108 4.340 0.000 0.000 0.268 140 L C 1.418 178.223 176.870 -0.107 0.000 1.032 140 L CA -0.671 54.099 54.840 -0.118 0.000 0.805 140 L CB 1.088 43.062 42.059 -0.142 0.000 1.253 140 L HN 0.213 nan 8.230 nan 0.000 0.452 141 G N -0.996 107.791 108.800 -0.021 0.000 2.599 141 G HA2 0.287 4.247 3.960 0.000 0.000 0.264 141 G HA3 0.287 4.247 3.960 0.000 0.000 0.264 141 G C 0.774 175.637 174.900 -0.063 0.000 1.200 141 G CA 0.172 45.278 45.100 0.009 0.000 0.896 141 G HN 0.725 nan 8.290 nan 0.000 0.536 142 T N -2.669 111.765 114.554 -0.201 0.000 3.129 142 T HA 0.030 4.380 4.350 0.000 0.000 0.251 142 T C 1.643 176.300 174.700 -0.072 0.000 1.117 142 T CA 0.744 62.678 62.100 -0.277 0.000 1.034 142 T CB -0.429 68.212 68.868 -0.379 0.000 0.968 142 T HN 0.559 nan 8.240 nan 0.000 0.526 143 H N 1.862 120.953 119.070 0.035 0.000 2.297 143 H HA -0.108 4.448 4.556 0.000 0.000 0.289 143 H C 1.956 177.532 175.328 0.412 0.000 1.105 143 H CA 2.414 58.542 56.048 0.133 0.000 1.219 143 H CB -0.684 28.970 29.762 -0.181 0.000 1.351 143 H HN 0.391 nan 8.280 nan 0.000 0.481 144 I N 0.197 120.987 120.570 0.367 0.000 2.226 144 I HA -0.269 3.901 4.170 0.000 0.000 0.245 144 I C 2.703 179.023 176.117 0.338 0.000 1.100 144 I CA 0.992 62.495 61.300 0.338 0.000 1.374 144 I CB -0.406 37.683 38.000 0.148 0.000 1.057 144 I HN 0.378 nan 8.210 nan 0.000 0.413 145 A N 0.120 123.030 122.820 0.150 0.000 1.933 145 A HA -0.229 4.091 4.320 0.000 0.000 0.218 145 A C 2.084 179.952 177.584 0.474 0.000 1.175 145 A CA 1.325 53.401 52.037 0.066 0.000 0.628 145 A CB -1.153 17.609 19.000 -0.396 0.000 0.814 145 A HN 0.599 nan 8.150 nan 0.000 0.444 146 W N -0.494 121.119 121.300 0.521 0.000 2.425 146 W HA -0.113 4.547 4.660 -0.000 0.000 0.277 146 W C 2.260 179.067 176.519 0.481 0.000 1.231 146 W CA 0.839 58.508 57.345 0.541 0.000 1.248 146 W CB -0.095 29.664 29.460 0.498 0.000 1.117 146 W HN 0.533 nan 8.180 nan 0.000 0.568 147 N N -0.341 118.773 118.700 0.689 0.000 2.250 147 N HA -0.191 4.549 4.740 0.000 0.000 0.181 147 N C 1.739 177.505 175.510 0.427 0.000 1.017 147 N CA 0.966 54.207 53.050 0.317 0.000 0.866 147 N CB -0.379 38.199 38.487 0.152 0.000 0.985 147 N HN -0.099 nan 8.380 nan 0.000 0.429 148 F N 1.709 121.872 119.950 0.356 0.000 2.102 148 F HA 0.066 4.593 4.527 0.000 0.000 0.298 148 F C 2.183 178.265 175.800 0.470 0.000 1.105 148 F CA 1.162 59.392 58.000 0.383 0.000 1.239 148 F CB -1.015 38.205 39.000 0.367 0.000 0.991 148 F HN 0.081 nan 8.300 nan 0.000 0.474 149 A N 0.471 123.643 122.820 0.586 0.000 1.917 149 A HA -0.134 4.186 4.320 0.000 0.000 0.219 149 A C 2.494 180.212 177.584 0.223 0.000 1.182 149 A CA 2.201 54.418 52.037 0.300 0.000 0.633 149 A CB -1.577 17.708 19.000 0.475 0.000 0.819 149 A HN 0.487 nan 8.150 nan 0.000 0.448 150 A N -0.332 122.649 122.820 0.269 0.000 1.940 150 A HA 0.114 4.434 4.320 0.000 0.000 0.219 150 A C 2.482 180.226 177.584 0.267 0.000 1.176 150 A CA 2.236 54.398 52.037 0.209 0.000 0.631 150 A CB -0.921 18.142 19.000 0.106 0.000 0.814 150 A HN 1.090 nan 8.150 nan 0.000 0.446 151 A N -0.093 122.893 122.820 0.277 0.000 1.897 151 A HA 0.006 4.326 4.320 0.000 0.000 0.215 151 A C 2.098 179.835 177.584 0.256 0.000 1.181 151 A CA 1.282 53.504 52.037 0.309 0.000 0.620 151 A CB -0.565 18.673 19.000 0.396 0.000 0.821 151 A HN 0.484 nan 8.150 nan 0.000 0.443 152 I N -1.686 118.957 120.570 0.122 0.000 2.151 152 I HA -0.285 3.885 4.170 0.000 0.000 0.243 152 I C 2.381 178.556 176.117 0.098 0.000 1.080 152 I CA 1.878 63.192 61.300 0.023 0.000 1.339 152 I CB -0.470 37.441 38.000 -0.149 0.000 1.039 152 I HN 0.418 nan 8.210 nan 0.000 0.409 153 F N 1.337 121.292 119.950 0.008 0.000 2.126 153 F HA -0.318 4.209 4.527 0.000 0.000 0.299 153 F C 2.302 178.146 175.800 0.074 0.000 1.096 153 F CA 1.641 59.653 58.000 0.020 0.000 1.255 153 F CB -0.496 38.515 39.000 0.018 0.000 0.997 153 F HN 0.014 nan 8.300 nan 0.000 0.479 154 F N 0.333 120.277 119.950 -0.008 0.000 2.102 154 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 154 F C 2.170 177.894 175.800 -0.126 0.000 1.105 154 F CA 1.825 59.775 58.000 -0.084 0.000 1.239 154 F CB -1.090 37.930 39.000 0.033 0.000 0.991 154 F HN -0.166 nan 8.300 nan 0.000 0.474 155 V N 1.118 120.903 119.914 -0.214 0.000 2.282 155 V HA -0.345 3.775 4.120 0.000 0.000 0.249 155 V C 2.639 178.526 176.094 -0.345 0.000 1.057 155 V CA 2.155 64.263 62.300 -0.319 0.000 1.032 155 V CB -0.894 30.863 31.823 -0.108 0.000 0.645 155 V HN 0.418 nan 8.190 nan 0.000 0.447 156 L N -1.201 119.858 121.223 -0.274 0.000 2.083 156 L HA -0.226 4.114 4.340 0.000 0.000 0.209 156 L C 2.666 179.332 176.870 -0.340 0.000 1.083 156 L CA 1.436 56.118 54.840 -0.263 0.000 0.752 156 L CB -0.703 41.217 42.059 -0.232 0.000 0.899 156 L HN 0.423 nan 8.230 nan 0.000 0.433 157 C N 0.490 119.484 119.300 -0.510 0.000 2.413 157 C HA -0.187 4.273 4.460 0.000 0.000 0.277 157 C C 2.618 177.443 174.990 -0.274 0.000 1.228 157 C CA 1.226 59.973 59.018 -0.452 0.000 1.731 157 C CB -0.585 26.879 27.740 -0.460 0.000 2.042 157 C HN 0.612 nan 8.230 nan 0.000 0.468 158 I N -0.968 119.348 120.570 -0.422 0.000 3.428 158 I HA 0.204 4.374 4.170 0.000 0.000 0.286 158 I C 1.854 177.808 176.117 -0.272 0.000 1.287 158 I CA 1.520 62.603 61.300 -0.363 0.000 1.396 158 I CB -0.603 37.022 38.000 -0.625 0.000 1.062 158 I HN 0.257 nan 8.210 nan 0.000 0.471 159 G N 0.274 108.953 108.800 -0.201 0.000 2.662 159 G HA2 0.024 3.984 3.960 0.000 0.000 0.207 159 G HA3 0.024 3.984 3.960 0.000 0.000 0.207 159 G C 1.186 176.189 174.900 0.171 0.000 1.154 159 G CA 0.895 45.965 45.100 -0.049 0.000 0.837 159 G HN 0.478 nan 8.290 nan 0.000 0.580 160 C N -0.051 119.307 119.300 0.097 0.000 2.370 160 C HA 0.362 4.822 4.460 0.000 0.000 0.348 160 C C 2.685 177.711 174.990 0.060 0.000 1.477 160 C CA 0.108 59.252 59.018 0.210 0.000 2.302 160 C CB -0.866 26.947 27.740 0.121 0.000 2.220 160 C HN 0.396 nan 8.230 nan 0.000 0.625 161 I N 1.763 122.316 120.570 -0.027 0.000 2.151 161 I HA -0.287 3.883 4.170 0.000 0.000 0.243 161 I C 2.552 178.643 176.117 -0.044 0.000 1.080 161 I CA 2.565 63.828 61.300 -0.062 0.000 1.339 161 I CB -0.856 37.079 38.000 -0.108 0.000 1.039 161 I HN 0.528 nan 8.210 nan 0.000 0.409 162 H N 1.863 120.900 119.070 -0.055 0.000 2.321 162 H HA -0.077 4.479 4.556 0.000 0.000 0.300 162 H C -0.705 174.624 175.328 0.002 0.000 1.087 162 H CA 1.676 57.727 56.048 0.004 0.000 1.319 162 H CB -1.226 28.604 29.762 0.113 0.000 1.379 162 H HN 0.105 nan 8.280 nan 0.000 0.501 163 P HA -0.103 nan 4.420 nan 0.000 0.218 163 P C 1.292 178.305 177.300 -0.478 0.000 1.148 163 P CA 2.002 64.926 63.100 -0.295 0.000 0.822 163 P CB -0.043 31.649 31.700 -0.013 0.000 0.784 164 T N -0.853 113.454 114.554 -0.412 0.000 2.951 164 T HA 0.012 4.362 4.350 0.000 0.000 0.268 164 T C 1.662 176.180 174.700 -0.304 0.000 1.073 164 T CA 0.808 62.660 62.100 -0.413 0.000 1.134 164 T CB -0.567 68.130 68.868 -0.285 0.000 0.884 164 T HN 0.067 nan 8.240 nan 0.000 0.479 165 L N 1.130 122.188 121.223 -0.276 0.000 2.068 165 L HA -0.007 4.333 4.340 0.000 0.000 0.204 165 L C 2.678 179.393 176.870 -0.258 0.000 1.076 165 L CA 0.972 55.672 54.840 -0.233 0.000 0.753 165 L CB -0.590 41.351 42.059 -0.197 0.000 0.910 165 L HN 0.216 nan 8.230 nan 0.000 0.439 166 V N -2.754 116.964 119.914 -0.326 0.000 3.041 166 V HA 0.243 4.363 4.120 0.000 0.000 0.260 166 V C 1.313 177.276 176.094 -0.218 0.000 1.105 166 V CA 0.623 62.768 62.300 -0.258 0.000 1.125 166 V CB -0.928 30.741 31.823 -0.257 0.000 0.730 166 V HN 0.602 nan 8.190 nan 0.000 0.479 167 G N 0.021 108.655 108.800 -0.277 0.000 2.204 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 167 G C 0.089 174.838 174.900 -0.251 0.000 1.062 167 G CA 0.419 45.359 45.100 -0.266 0.000 0.798 167 G HN 1.369 nan 8.290 nan 0.000 0.496 168 S N -1.367 114.162 115.700 -0.284 0.000 2.680 168 S HA 0.439 4.909 4.470 0.000 0.000 0.262 168 S C 0.756 175.304 174.600 -0.086 0.000 1.138 168 S CA -0.039 58.069 58.200 -0.154 0.000 1.072 168 S CB 0.328 63.496 63.200 -0.054 0.000 1.097 168 S HN 0.393 nan 8.310 nan 0.000 0.468 169 W N 2.843 124.168 121.300 0.042 0.000 2.468 169 W HA -0.086 4.574 4.660 -0.000 0.000 0.262 169 W C 2.531 179.010 176.519 -0.066 0.000 1.241 169 W CA 0.787 58.159 57.345 0.044 0.000 1.232 169 W CB 0.012 29.542 29.460 0.117 0.000 1.124 169 W HN 0.866 nan 8.180 nan 0.000 0.597 170 S N 0.498 116.291 115.700 0.156 0.000 2.528 170 S HA -0.195 4.275 4.470 0.000 0.000 0.244 170 S C 1.222 175.876 174.600 0.089 0.000 0.982 170 S CA 1.373 59.607 58.200 0.058 0.000 0.953 170 S CB -0.355 62.862 63.200 0.028 0.000 0.754 170 S HN 0.416 nan 8.310 nan 0.000 0.529 171 E N 0.821 121.130 120.200 0.182 0.000 2.481 171 E HA 0.214 4.564 4.350 0.000 0.000 0.198 171 E C 1.209 178.059 176.600 0.417 0.000 1.027 171 E CA 0.177 56.822 56.400 0.408 0.000 0.900 171 E CB 0.149 30.216 29.700 0.612 0.000 0.993 171 E HN 0.608 nan 8.360 nan 0.000 0.482 172 G N 1.438 110.299 108.800 0.101 0.000 2.683 172 G HA2 0.203 4.163 3.960 0.000 0.000 0.260 172 G HA3 0.203 4.163 3.960 0.000 0.000 0.260 172 G C 0.141 174.818 174.900 -0.371 0.000 1.238 172 G CA -0.492 44.604 45.100 -0.006 0.000 0.934 172 G HN -0.024 nan 8.290 nan 0.000 0.534 173 V N 2.524 122.077 119.914 -0.601 0.000 2.461 173 V HA 0.230 4.350 4.120 0.000 0.000 0.275 173 V C -1.647 174.253 176.094 -0.324 0.000 1.047 173 V CA -1.093 60.639 62.300 -0.946 0.000 0.955 173 V CB 1.302 32.498 31.823 -1.046 0.000 0.988 173 V HN 0.524 nan 8.190 nan 0.000 0.471 174 P HA 0.330 nan 4.420 nan 0.000 0.275 174 P C -0.944 176.247 177.300 -0.182 0.000 1.266 174 P CA -0.350 62.718 63.100 -0.052 0.000 0.793 174 P CB 0.484 32.191 31.700 0.012 0.000 1.074 175 F N -0.203 119.756 119.950 0.014 0.000 2.444 175 F HA 0.688 5.215 4.527 -0.000 0.000 0.342 175 F C 0.964 176.648 175.800 -0.193 0.000 1.121 175 F CA 0.388 58.337 58.000 -0.086 0.000 0.997 175 F CB 1.662 40.619 39.000 -0.071 0.000 1.130 175 F HN 0.486 nan 8.300 nan 0.000 0.454 176 G N 2.829 111.586 108.800 -0.072 0.000 2.350 176 G HA2 0.137 4.097 3.960 0.000 0.000 0.305 176 G HA3 0.137 4.097 3.960 0.000 0.000 0.305 176 G C -0.068 174.687 174.900 -0.241 0.000 1.479 176 G CA -1.013 43.950 45.100 -0.229 0.000 0.949 176 G HN 0.305 nan 8.290 nan 0.000 0.651 177 I N -0.965 119.314 120.570 -0.484 0.000 2.133 177 I HA -0.010 4.160 4.170 0.000 0.000 0.238 177 I C 2.364 178.340 176.117 -0.234 0.000 1.074 177 I CA 1.647 62.630 61.300 -0.528 0.000 1.342 177 I CB -1.119 36.182 38.000 -1.164 0.000 1.053 177 I HN 0.730 nan 8.210 nan 0.000 0.404 178 W N 1.025 122.234 121.300 -0.153 0.000 2.523 178 W HA -0.016 4.644 4.660 0.000 0.000 0.278 178 W C -0.285 176.222 176.519 -0.020 0.000 1.236 178 W CA -0.173 57.095 57.345 -0.129 0.000 1.306 178 W CB -1.633 27.639 29.460 -0.314 0.000 1.101 178 W HN 0.130 nan 8.180 nan 0.000 0.577 179 P HA -0.266 nan 4.420 nan 0.000 0.215 179 P C 1.468 178.924 177.300 0.260 0.000 1.157 179 P CA 2.112 65.371 63.100 0.265 0.000 0.868 179 P CB -0.487 31.318 31.700 0.176 0.000 0.788 180 H N -0.672 118.434 119.070 0.059 0.000 2.518 180 H HA -0.061 4.495 4.556 0.000 0.000 0.292 180 H C 1.779 177.218 175.328 0.185 0.000 1.068 180 H CA 1.058 57.138 56.048 0.053 0.000 1.275 180 H CB -1.257 28.462 29.762 -0.070 0.000 1.375 180 H HN 0.181 nan 8.280 nan 0.000 0.563 181 I N 1.232 121.752 120.570 -0.082 0.000 2.339 181 I HA -0.185 3.985 4.170 0.000 0.000 0.245 181 I C 1.651 177.796 176.117 0.047 0.000 1.096 181 I CA 0.927 62.165 61.300 -0.104 0.000 1.408 181 I CB 0.021 37.997 38.000 -0.041 0.000 1.092 181 I HN 0.051 nan 8.210 nan 0.000 0.423 182 D N -0.083 120.383 120.400 0.109 0.000 2.265 182 D HA -0.267 4.373 4.640 0.000 0.000 0.208 182 D C 1.604 177.971 176.300 0.111 0.000 0.977 182 D CA 0.909 54.959 54.000 0.084 0.000 0.871 182 D CB -0.384 40.483 40.800 0.112 0.000 0.925 182 D HN 0.518 nan 8.370 nan 0.000 0.485 183 W N 1.908 123.211 121.300 0.005 0.000 2.358 183 W HA -0.159 4.501 4.660 0.000 0.000 0.303 183 W C 1.911 178.421 176.519 -0.015 0.000 1.208 183 W CA 1.016 58.366 57.345 0.007 0.000 1.274 183 W CB -0.378 29.081 29.460 -0.002 0.000 1.138 183 W HN -0.104 nan 8.180 nan 0.000 0.515 184 L N 0.043 121.206 121.223 -0.099 0.000 2.043 184 L HA -0.311 4.029 4.340 0.000 0.000 0.212 184 L C 2.400 179.049 176.870 -0.368 0.000 1.075 184 L CA 2.084 56.729 54.840 -0.324 0.000 0.752 184 L CB -1.418 40.578 42.059 -0.105 0.000 0.891 184 L HN -0.013 nan 8.230 nan 0.000 0.432 185 T N -0.590 113.831 114.554 -0.220 0.000 2.851 185 T HA -0.006 4.344 4.350 0.000 0.000 0.262 185 T C 2.041 176.613 174.700 -0.214 0.000 1.043 185 T CA 1.007 62.996 62.100 -0.186 0.000 1.140 185 T CB -0.159 68.645 68.868 -0.107 0.000 0.872 185 T HN 0.413 nan 8.240 nan 0.000 0.446 186 A N 0.971 123.665 122.820 -0.209 0.000 1.902 186 A HA -0.015 4.305 4.320 0.000 0.000 0.217 186 A C 1.995 179.394 177.584 -0.309 0.000 1.181 186 A CA 1.219 53.133 52.037 -0.205 0.000 0.623 186 A CB -0.976 17.950 19.000 -0.123 0.000 0.818 186 A HN 0.441 nan 8.150 nan 0.000 0.443 187 F N 0.528 120.060 119.950 -0.696 0.000 2.134 187 F HA -0.132 4.395 4.527 0.000 0.000 0.299 187 F C 2.861 178.338 175.800 -0.539 0.000 1.097 187 F CA 1.764 59.316 58.000 -0.747 0.000 1.264 187 F CB -0.272 37.879 39.000 -1.416 0.000 1.001 187 F HN 0.259 nan 8.300 nan 0.000 0.479 188 S N 0.308 115.726 115.700 -0.470 0.000 2.355 188 S HA -0.156 4.314 4.470 0.000 0.000 0.222 188 S C 2.224 176.731 174.600 -0.155 0.000 1.031 188 S CA 1.474 59.457 58.200 -0.362 0.000 0.993 188 S CB -0.581 62.419 63.200 -0.334 0.000 0.859 188 S HN 0.385 nan 8.310 nan 0.000 0.453 189 I N 1.446 121.904 120.570 -0.187 0.000 2.113 189 I HA -0.241 3.929 4.170 0.000 0.000 0.242 189 I C 2.839 178.858 176.117 -0.164 0.000 1.064 189 I CA 1.883 63.102 61.300 -0.135 0.000 1.320 189 I CB -0.580 37.338 38.000 -0.137 0.000 1.028 189 I HN 0.329 nan 8.210 nan 0.000 0.406 190 R N 1.072 121.385 120.500 -0.311 0.000 2.127 190 R HA -0.198 4.142 4.340 0.000 0.000 0.238 190 R C 1.525 177.502 176.300 -0.538 0.000 1.134 190 R CA 1.809 57.617 56.100 -0.487 0.000 0.975 190 R CB -0.805 29.047 30.300 -0.746 0.000 0.865 190 R HN 0.379 nan 8.270 nan 0.000 0.447 191 Y N -0.617 119.583 120.300 -0.166 0.000 2.493 191 Y HA 0.363 4.913 4.550 0.000 0.000 0.275 191 Y C 0.985 176.972 175.900 0.144 0.000 1.183 191 Y CA -0.054 58.020 58.100 -0.045 0.000 1.258 191 Y CB 0.279 38.709 38.460 -0.049 0.000 1.108 191 Y HN 0.314 nan 8.280 nan 0.000 0.521 192 G N 1.571 110.490 108.800 0.199 0.000 2.291 192 G HA2 -0.298 3.662 3.960 0.000 0.000 0.271 192 G HA3 -0.298 3.662 3.960 0.000 0.000 0.271 192 G C -0.296 174.840 174.900 0.393 0.000 1.099 192 G CA 0.039 45.296 45.100 0.263 0.000 0.919 192 G HN 0.516 nan 8.290 nan 0.000 0.496 193 N N -2.207 116.689 118.700 0.327 0.000 2.454 193 N HA -0.168 4.572 4.740 0.000 0.000 0.280 193 N C 0.443 176.230 175.510 0.461 0.000 1.515 193 N CA 0.717 53.988 53.050 0.368 0.000 0.892 193 N CB -1.280 37.480 38.487 0.455 0.000 0.892 193 N HN 0.395 nan 8.380 nan 0.000 0.475 194 F N 2.814 122.744 119.950 -0.032 0.000 2.583 194 F HA -0.012 4.515 4.527 0.000 0.000 0.297 194 F C 1.569 177.206 175.800 -0.271 0.000 1.131 194 F CA 0.607 58.451 58.000 -0.260 0.000 1.467 194 F CB -0.293 38.321 39.000 -0.643 0.000 1.097 194 F HN 0.607 nan 8.300 nan 0.000 0.586 195 Y N -2.176 118.192 120.300 0.113 0.000 2.421 195 Y HA -0.204 4.346 4.550 0.000 0.000 0.292 195 Y C 1.675 177.460 175.900 -0.191 0.000 1.136 195 Y CA 1.097 59.198 58.100 0.002 0.000 1.255 195 Y CB -0.990 37.445 38.460 -0.042 0.000 0.991 195 Y HN 0.072 nan 8.280 nan 0.000 0.552 196 Y N -2.177 118.268 120.300 0.242 0.000 2.490 196 Y HA 0.092 4.642 4.550 0.000 0.000 0.281 196 Y C 1.068 176.955 175.900 -0.021 0.000 1.174 196 Y CA -0.615 57.619 58.100 0.224 0.000 1.295 196 Y CB -0.047 38.672 38.460 0.432 0.000 1.062 196 Y HN -0.026 nan 8.280 nan 0.000 0.522 197 C N 4.077 123.131 119.300 -0.411 0.000 2.373 197 C HA 0.226 4.686 4.460 0.000 0.000 0.354 197 C C -0.807 173.746 174.990 -0.729 0.000 1.249 197 C CA -2.283 56.009 59.018 -1.211 0.000 1.784 197 C CB 0.344 26.902 27.740 -1.971 0.000 2.408 197 C HN 0.244 nan 8.230 nan 0.000 0.542 198 P HA -0.097 nan 4.420 nan 0.000 0.219 198 P C 1.426 178.261 177.300 -0.775 0.000 1.146 198 P CA 1.703 64.329 63.100 -0.789 0.000 0.808 198 P CB -0.079 31.067 31.700 -0.923 0.000 0.779 199 W N -1.257 119.881 121.300 -0.270 0.000 2.584 199 W HA -0.026 4.634 4.660 -0.000 0.000 0.264 199 W C 2.353 178.820 176.519 -0.086 0.000 1.264 199 W CA 0.585 57.923 57.345 -0.011 0.000 1.306 199 W CB -1.078 28.353 29.460 -0.049 0.000 1.110 199 W HN 0.260 nan 8.180 nan 0.000 0.606 200 H N 0.083 119.018 119.070 -0.226 0.000 2.333 200 H HA -0.081 4.475 4.556 0.000 0.000 0.302 200 H C 2.331 177.536 175.328 -0.205 0.000 1.075 200 H CA 1.784 57.707 56.048 -0.209 0.000 1.348 200 H CB -0.247 29.321 29.762 -0.323 0.000 1.393 200 H HN 0.045 nan 8.280 nan 0.000 0.509 201 G N 0.124 108.748 108.800 -0.294 0.000 2.476 201 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 201 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 201 G C 1.589 176.221 174.900 -0.445 0.000 1.164 201 G CA 0.827 45.674 45.100 -0.421 0.000 0.768 201 G HN 0.371 nan 8.290 nan 0.000 0.560 202 F N 0.873 120.674 119.950 -0.249 0.000 2.102 202 F HA -0.076 4.451 4.527 0.000 0.000 0.298 202 F C 3.185 178.981 175.800 -0.008 0.000 1.105 202 F CA 1.294 59.212 58.000 -0.137 0.000 1.239 202 F CB -0.376 38.614 39.000 -0.017 0.000 0.991 202 F HN 0.174 nan 8.300 nan 0.000 0.474 203 S N 0.606 116.404 115.700 0.163 0.000 2.365 203 S HA -0.219 4.251 4.470 0.000 0.000 0.225 203 S C 2.040 176.578 174.600 -0.104 0.000 1.039 203 S CA 1.635 59.857 58.200 0.036 0.000 1.033 203 S CB -0.565 62.588 63.200 -0.079 0.000 0.887 203 S HN 0.271 nan 8.310 nan 0.000 0.447 204 I N 0.950 121.333 120.570 -0.311 0.000 2.208 204 I HA -0.142 4.028 4.170 0.000 0.000 0.245 204 I C 2.644 178.455 176.117 -0.509 0.000 1.097 204 I CA 1.184 62.169 61.300 -0.525 0.000 1.363 204 I CB -0.894 36.708 38.000 -0.663 0.000 1.051 204 I HN 0.424 nan 8.210 nan 0.000 0.413 205 G N 0.629 109.208 108.800 -0.368 0.000 2.418 205 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 205 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 205 G C 1.544 176.258 174.900 -0.310 0.000 1.158 205 G CA 0.564 45.459 45.100 -0.341 0.000 0.771 205 G HN 0.276 nan 8.290 nan 0.000 0.545 206 F N 1.499 121.337 119.950 -0.185 0.000 2.186 206 F HA 0.108 4.635 4.527 0.000 0.000 0.299 206 F C 3.016 178.795 175.800 -0.034 0.000 1.090 206 F CA 0.751 58.617 58.000 -0.225 0.000 1.307 206 F CB -0.017 38.777 39.000 -0.342 0.000 1.019 206 F HN 0.239 nan 8.300 nan 0.000 0.489 207 A N -0.534 122.341 122.820 0.090 0.000 1.873 207 A HA -0.171 4.149 4.320 0.000 0.000 0.215 207 A C 1.950 179.686 177.584 0.254 0.000 1.186 207 A CA 1.249 53.352 52.037 0.110 0.000 0.616 207 A CB -1.116 17.878 19.000 -0.009 0.000 0.823 207 A HN 0.339 nan 8.150 nan 0.000 0.442 208 Y N 0.240 120.583 120.300 0.072 0.000 2.200 208 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 208 Y C 2.813 178.793 175.900 0.134 0.000 1.137 208 Y CA 0.443 58.590 58.100 0.078 0.000 1.163 208 Y CB -1.393 37.085 38.460 0.031 0.000 0.988 208 Y HN 0.320 nan 8.280 nan 0.000 0.518 209 G N -1.457 107.548 108.800 0.341 0.000 2.432 209 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 209 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 209 G C 1.943 177.102 174.900 0.432 0.000 1.135 209 G CA 1.084 46.450 45.100 0.443 0.000 0.767 209 G HN 0.443 nan 8.290 nan 0.000 0.550 210 C N 0.652 120.201 119.300 0.414 0.000 2.413 210 C HA 0.049 4.509 4.460 0.000 0.000 0.276 210 C C 3.233 178.385 174.990 0.271 0.000 1.248 210 C CA 0.962 60.174 59.018 0.323 0.000 1.742 210 C CB -1.040 26.865 27.740 0.275 0.000 2.017 210 C HN 0.508 nan 8.230 nan 0.000 0.481 211 G N -0.186 108.771 108.800 0.262 0.000 2.433 211 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 211 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 211 G C 1.608 176.619 174.900 0.186 0.000 1.186 211 G CA 0.829 46.060 45.100 0.220 0.000 0.779 211 G HN 0.545 nan 8.290 nan 0.000 0.543 212 L N -0.122 121.200 121.223 0.166 0.000 1.989 212 L HA -0.002 4.338 4.340 0.000 0.000 0.211 212 L C 2.881 179.810 176.870 0.099 0.000 1.071 212 L CA 1.185 56.097 54.840 0.121 0.000 0.749 212 L CB -0.201 41.926 42.059 0.113 0.000 0.890 212 L HN 0.209 nan 8.230 nan 0.000 0.431 213 L N -1.490 119.772 121.223 0.065 0.000 2.093 213 L HA -0.240 4.100 4.340 0.000 0.000 0.208 213 L C 2.448 179.396 176.870 0.131 0.000 1.085 213 L CA 0.977 55.802 54.840 -0.025 0.000 0.755 213 L CB -0.438 41.527 42.059 -0.157 0.000 0.904 213 L HN 0.278 nan 8.230 nan 0.000 0.435 214 F N 0.455 120.447 119.950 0.069 0.000 2.206 214 F HA -0.086 4.441 4.527 0.000 0.000 0.298 214 F C 2.431 178.289 175.800 0.097 0.000 1.090 214 F CA 0.704 58.770 58.000 0.110 0.000 1.323 214 F CB -0.655 38.415 39.000 0.116 0.000 1.028 214 F HN 0.002 nan 8.300 nan 0.000 0.492 215 A N -0.037 122.966 122.820 0.306 0.000 1.877 215 A HA -0.066 4.254 4.320 0.000 0.000 0.216 215 A C 2.456 180.146 177.584 0.176 0.000 1.186 215 A CA 2.011 54.148 52.037 0.167 0.000 0.620 215 A CB -1.347 17.732 19.000 0.131 0.000 0.822 215 A HN 0.338 nan 8.150 nan 0.000 0.443 216 A N -1.445 121.493 122.820 0.198 0.000 1.929 216 A HA -0.058 4.262 4.320 0.000 0.000 0.216 216 A C 2.040 179.768 177.584 0.240 0.000 1.176 216 A CA 1.921 54.109 52.037 0.251 0.000 0.628 216 A CB -0.738 18.335 19.000 0.122 0.000 0.816 216 A HN 0.731 nan 8.150 nan 0.000 0.444 217 H N -0.245 118.880 119.070 0.092 0.000 2.363 217 H HA 0.043 4.599 4.556 0.000 0.000 0.301 217 H C 2.143 177.570 175.328 0.165 0.000 1.074 217 H CA 1.754 57.843 56.048 0.068 0.000 1.354 217 H CB -0.630 29.131 29.762 -0.003 0.000 1.397 217 H HN 0.298 nan 8.280 nan 0.000 0.516 218 G N 0.184 109.071 108.800 0.146 0.000 2.480 218 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 218 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 218 G C 1.960 176.833 174.900 -0.046 0.000 1.200 218 G CA 1.313 46.419 45.100 0.009 0.000 0.782 218 G HN 0.613 nan 8.290 nan 0.000 0.554 219 A N 0.095 122.918 122.820 0.006 0.000 1.908 219 A HA -0.058 4.262 4.320 0.000 0.000 0.218 219 A C 2.528 180.072 177.584 -0.066 0.000 1.181 219 A CA 2.590 54.612 52.037 -0.025 0.000 0.627 219 A CB -1.064 17.937 19.000 0.002 0.000 0.818 219 A HN 0.323 nan 8.150 nan 0.000 0.445 220 T N 0.616 115.163 114.554 -0.013 0.000 2.684 220 T HA -0.128 4.222 4.350 0.000 0.000 0.267 220 T C 1.784 176.444 174.700 -0.066 0.000 1.036 220 T CA 1.530 63.614 62.100 -0.027 0.000 1.148 220 T CB -0.325 68.684 68.868 0.235 0.000 0.863 220 T HN 0.365 nan 8.240 nan 0.000 0.436 221 I N 1.326 121.828 120.570 -0.114 0.000 2.286 221 I HA -0.079 4.091 4.170 0.000 0.000 0.248 221 I C 2.300 178.381 176.117 -0.061 0.000 1.115 221 I CA 1.308 62.550 61.300 -0.097 0.000 1.392 221 I CB -1.411 36.501 38.000 -0.148 0.000 1.065 221 I HN 0.301 nan 8.210 nan 0.000 0.418 222 L N 0.756 121.937 121.223 -0.071 0.000 2.141 222 L HA -0.074 4.266 4.340 0.000 0.000 0.209 222 L C 2.753 179.581 176.870 -0.071 0.000 1.094 222 L CA 1.024 55.825 54.840 -0.065 0.000 0.763 222 L CB -0.825 41.196 42.059 -0.063 0.000 0.908 222 L HN 0.148 nan 8.230 nan 0.000 0.437 223 A N 0.337 123.107 122.820 -0.084 0.000 2.067 223 A HA -0.078 4.242 4.320 0.000 0.000 0.219 223 A C 1.979 179.557 177.584 -0.010 0.000 1.158 223 A CA 1.666 53.648 52.037 -0.091 0.000 0.661 223 A CB -0.508 18.383 19.000 -0.183 0.000 0.801 223 A HN 0.356 nan 8.150 nan 0.000 0.452 224 V N -4.510 115.426 119.914 0.037 0.000 3.319 224 V HA 0.574 4.694 4.120 0.000 0.000 0.317 224 V C 1.810 177.966 176.094 0.104 0.000 1.411 224 V CA 0.427 62.854 62.300 0.212 0.000 1.112 224 V CB -0.744 31.212 31.823 0.223 0.000 1.031 224 V HN 0.400 nan 8.190 nan 0.000 0.448 225 A N 1.891 124.698 122.820 -0.022 0.000 1.927 225 A HA -0.245 4.075 4.320 0.000 0.000 0.220 225 A C 2.334 179.828 177.584 -0.151 0.000 1.185 225 A CA 2.433 54.429 52.037 -0.069 0.000 0.639 225 A CB -0.609 18.342 19.000 -0.082 0.000 0.820 225 A HN 0.601 nan 8.150 nan 0.000 0.451 226 R N -1.684 118.621 120.500 -0.325 0.000 2.170 226 R HA -0.154 4.186 4.340 0.000 0.000 0.242 226 R C 0.682 176.563 176.300 -0.699 0.000 1.145 226 R CA 1.555 57.296 56.100 -0.599 0.000 0.984 226 R CB -0.392 29.370 30.300 -0.897 0.000 0.869 226 R HN 0.652 nan 8.270 nan 0.000 0.455 227 F N -0.890 119.042 119.950 -0.030 0.000 2.641 227 F HA 0.348 4.875 4.527 0.000 0.000 0.302 227 F C 1.297 177.087 175.800 -0.016 0.000 1.098 227 F CA 0.092 58.079 58.000 -0.021 0.000 1.318 227 F CB 0.718 39.705 39.000 -0.021 0.000 1.035 227 F HN 0.067 nan 8.300 nan 0.000 0.551 228 G N 0.593 109.427 108.800 0.057 0.000 2.160 228 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 228 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 228 G C 1.407 176.345 174.900 0.063 0.000 1.022 228 G CA 0.113 45.237 45.100 0.040 0.000 0.741 228 G HN 0.665 nan 8.290 nan 0.000 0.508 229 G N 1.151 110.003 108.800 0.086 0.000 2.517 229 G HA2 -0.207 3.753 3.960 0.000 0.000 0.222 229 G HA3 -0.207 3.753 3.960 0.000 0.000 0.222 229 G C 1.467 176.406 174.900 0.065 0.000 1.109 229 G CA 1.721 46.873 45.100 0.087 0.000 0.746 229 G HN 0.797 nan 8.290 nan 0.000 0.576 230 D N 0.734 121.158 120.400 0.041 0.000 2.224 230 D HA -0.099 4.541 4.640 0.000 0.000 0.205 230 D C 1.252 177.575 176.300 0.039 0.000 0.965 230 D CA 0.232 54.254 54.000 0.036 0.000 0.852 230 D CB -0.371 40.437 40.800 0.013 0.000 0.947 230 D HN 0.271 nan 8.370 nan 0.000 0.494 231 R N 1.537 122.057 120.500 0.033 0.000 4.164 231 R HA 0.149 4.489 4.340 0.000 0.000 0.195 231 R C 0.802 177.121 176.300 0.031 0.000 1.712 231 R CA -0.077 56.037 56.100 0.023 0.000 1.457 231 R CB -0.058 30.252 30.300 0.017 0.000 1.387 231 R HN 0.312 nan 8.270 nan 0.000 0.785 232 E N 1.304 121.529 120.200 0.041 0.000 2.070 232 E HA -0.244 4.106 4.350 0.000 0.000 0.197 232 E C 1.700 178.310 176.600 0.016 0.000 1.004 232 E CA 1.251 57.684 56.400 0.056 0.000 0.805 232 E CB 0.019 29.770 29.700 0.085 0.000 0.744 232 E HN 0.377 nan 8.360 nan 0.000 0.451 233 I N 1.388 121.946 120.570 -0.020 0.000 2.087 233 I HA -0.273 3.897 4.170 0.000 0.000 0.240 233 I C 2.154 178.264 176.117 -0.010 0.000 1.054 233 I CA 1.687 62.968 61.300 -0.031 0.000 1.311 233 I CB -1.333 36.641 38.000 -0.042 0.000 1.024 233 I HN 0.074 nan 8.210 nan 0.000 0.402 234 E N 0.479 120.677 120.200 -0.002 0.000 2.268 234 E HA -0.162 4.188 4.350 0.000 0.000 0.195 234 E C 2.130 178.739 176.600 0.015 0.000 0.995 234 E CA 0.518 56.920 56.400 0.004 0.000 0.836 234 E CB -0.265 29.438 29.700 0.004 0.000 0.763 234 E HN 0.447 nan 8.360 nan 0.000 0.491 235 Q N -0.265 119.551 119.800 0.027 0.000 2.364 235 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 235 Q C 2.053 178.075 176.000 0.036 0.000 0.970 235 Q CA 0.768 56.594 55.803 0.039 0.000 0.888 235 Q CB 0.101 28.874 28.738 0.059 0.000 0.951 235 Q HN 0.432 nan 8.270 nan 0.000 0.469 236 I N 0.426 121.013 120.570 0.029 0.000 2.296 236 I HA -0.191 3.979 4.170 0.000 0.000 0.242 236 I C 2.344 178.470 176.117 0.014 0.000 1.087 236 I CA 1.578 62.893 61.300 0.024 0.000 1.393 236 I CB -0.471 37.536 38.000 0.011 0.000 1.093 236 I HN 0.185 nan 8.210 nan 0.000 0.421 237 T N -2.414 112.143 114.554 0.005 0.000 3.007 237 T HA -0.159 4.191 4.350 0.000 0.000 0.270 237 T C 0.469 175.173 174.700 0.006 0.000 1.107 237 T CA 1.018 63.120 62.100 0.002 0.000 1.118 237 T CB -0.235 68.631 68.868 -0.004 0.000 0.889 237 T HN 0.236 nan 8.240 nan 0.000 0.506 238 D N 0.450 120.856 120.400 0.010 0.000 2.527 238 D HA 0.212 4.852 4.640 0.000 0.000 0.242 238 D C -0.415 175.895 176.300 0.015 0.000 1.285 238 D CA -0.501 53.505 54.000 0.011 0.000 0.886 238 D CB 0.656 41.461 40.800 0.009 0.000 1.402 238 D HN 0.236 nan 8.370 nan 0.000 0.528 239 R N 1.523 122.032 120.500 0.016 0.000 2.619 239 R HA 0.388 4.728 4.340 0.000 0.000 0.268 239 R C 0.084 176.391 176.300 0.011 0.000 0.990 239 R CA 0.720 56.830 56.100 0.016 0.000 1.092 239 R CB 0.321 30.629 30.300 0.013 0.000 0.935 239 R HN 0.413 nan 8.270 nan 0.000 0.415 240 G N 0.448 109.254 108.800 0.010 0.000 2.798 240 G HA2 0.147 4.107 3.960 0.000 0.000 0.286 240 G HA3 0.147 4.107 3.960 0.000 0.000 0.286 240 G C 0.244 175.128 174.900 -0.027 0.000 1.389 240 G CA -0.167 44.935 45.100 0.004 0.000 0.894 240 G HN 0.559 nan 8.290 nan 0.000 0.488 241 T N -0.149 114.375 114.554 -0.049 0.000 2.759 241 T HA -0.095 4.255 4.350 0.000 0.000 0.269 241 T C 2.669 177.240 174.700 -0.214 0.000 1.042 241 T CA 2.788 64.794 62.100 -0.157 0.000 1.140 241 T CB -0.630 68.103 68.868 -0.226 0.000 0.864 241 T HN 0.815 nan 8.240 nan 0.000 0.455 242 A N 1.204 123.966 122.820 -0.097 0.000 1.859 242 A HA -0.141 4.179 4.320 0.000 0.000 0.218 242 A C 2.640 180.206 177.584 -0.029 0.000 1.209 242 A CA 2.976 55.007 52.037 -0.010 0.000 0.639 242 A CB -1.415 17.670 19.000 0.142 0.000 0.835 242 A HN 0.793 nan 8.150 nan 0.000 0.450 243 V N -2.154 117.761 119.914 0.001 0.000 2.548 243 V HA -0.191 3.929 4.120 0.000 0.000 0.249 243 V C 1.920 178.000 176.094 -0.023 0.000 1.055 243 V CA 2.217 64.527 62.300 0.016 0.000 1.065 243 V CB -1.101 30.751 31.823 0.048 0.000 0.681 243 V HN 0.626 nan 8.190 nan 0.000 0.462 244 E N 0.845 121.010 120.200 -0.059 0.000 2.058 244 E HA -0.246 4.104 4.350 0.000 0.000 0.194 244 E C 2.434 178.950 176.600 -0.141 0.000 0.997 244 E CA 1.913 58.260 56.400 -0.088 0.000 0.801 244 E CB -0.259 29.382 29.700 -0.099 0.000 0.746 244 E HN 0.611 nan 8.360 nan 0.000 0.450 245 R N 0.543 120.932 120.500 -0.186 0.000 2.073 245 R HA -0.089 4.251 4.340 0.000 0.000 0.234 245 R C 2.439 178.650 176.300 -0.149 0.000 1.134 245 R CA 1.192 57.155 56.100 -0.228 0.000 0.952 245 R CB -0.394 29.723 30.300 -0.304 0.000 0.850 245 R HN 0.123 nan 8.270 nan 0.000 0.433 246 A N 1.054 123.835 122.820 -0.065 0.000 2.024 246 A HA -0.139 4.181 4.320 0.000 0.000 0.220 246 A C 2.282 179.957 177.584 0.151 0.000 1.164 246 A CA 1.753 53.818 52.037 0.046 0.000 0.643 246 A CB -0.542 18.515 19.000 0.096 0.000 0.806 246 A HN 0.433 nan 8.150 nan 0.000 0.451 247 A N -0.462 122.383 122.820 0.041 0.000 1.929 247 A HA 0.114 4.434 4.320 0.000 0.000 0.216 247 A C 2.066 179.598 177.584 -0.087 0.000 1.176 247 A CA 1.218 53.279 52.037 0.040 0.000 0.628 247 A CB -0.416 18.597 19.000 0.021 0.000 0.816 247 A HN 0.452 nan 8.150 nan 0.000 0.444 248 L N -1.632 119.406 121.223 -0.309 0.000 2.240 248 L HA -0.047 4.293 4.340 0.000 0.000 0.211 248 L C 2.398 178.756 176.870 -0.853 0.000 1.106 248 L CA 1.018 55.403 54.840 -0.759 0.000 0.793 248 L CB -0.509 40.874 42.059 -1.127 0.000 0.927 248 L HN 0.587 nan 8.230 nan 0.000 0.446 249 F N 0.128 119.716 119.950 -0.604 0.000 2.095 249 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 249 F C 1.982 177.490 175.800 -0.486 0.000 1.104 249 F CA 1.636 59.307 58.000 -0.548 0.000 1.232 249 F CB -0.308 38.365 39.000 -0.544 0.000 0.987 249 F HN -0.040 nan 8.300 nan 0.000 0.475 250 W N 0.547 121.773 121.300 -0.123 0.000 2.476 250 W HA 0.058 4.718 4.660 -0.000 0.000 0.281 250 W C 2.752 179.092 176.519 -0.300 0.000 1.230 250 W CA 0.747 57.963 57.345 -0.214 0.000 1.287 250 W CB -0.329 29.080 29.460 -0.084 0.000 1.108 250 W HN -0.126 nan 8.180 nan 0.000 0.567 251 R N -0.215 120.241 120.500 -0.073 0.000 2.075 251 R HA -0.169 4.171 4.340 0.000 0.000 0.232 251 R C 1.748 178.101 176.300 0.087 0.000 1.126 251 R CA 1.677 57.759 56.100 -0.030 0.000 0.963 251 R CB -0.593 29.672 30.300 -0.059 0.000 0.858 251 R HN 0.174 nan 8.270 nan 0.000 0.435 252 W N -0.042 121.160 121.300 -0.163 0.000 2.678 252 W HA 0.064 4.724 4.660 -0.000 0.000 0.256 252 W C 1.830 178.196 176.519 -0.255 0.000 1.280 252 W CA 0.461 57.692 57.345 -0.190 0.000 1.345 252 W CB -0.756 28.585 29.460 -0.198 0.000 1.118 252 W HN 0.102 nan 8.180 nan 0.000 0.629 253 T N 0.949 115.400 114.554 -0.172 0.000 2.837 253 T HA -0.015 4.335 4.350 0.000 0.000 0.248 253 T C 1.761 176.403 174.700 -0.097 0.000 1.033 253 T CA 1.357 63.316 62.100 -0.236 0.000 1.150 253 T CB -0.207 68.329 68.868 -0.553 0.000 0.865 253 T HN 0.183 nan 8.240 nan 0.000 0.425 254 I N -1.354 119.161 120.570 -0.092 0.000 3.860 254 I HA 0.471 4.641 4.170 0.000 0.000 0.319 254 I C 1.608 177.707 176.117 -0.029 0.000 1.279 254 I CA 0.582 61.827 61.300 -0.092 0.000 1.220 254 I CB -0.133 37.733 38.000 -0.224 0.000 1.027 254 I HN 0.466 nan 8.210 nan 0.000 0.428 255 G N 2.253 111.065 108.800 0.019 0.000 2.258 255 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 255 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 255 G C 0.080 175.127 174.900 0.245 0.000 1.006 255 G CA 0.369 45.560 45.100 0.152 0.000 0.620 255 G HN 0.682 nan 8.290 nan 0.000 0.511 256 F N 0.694 120.687 119.950 0.072 0.000 2.675 256 F HA 0.836 5.363 4.527 0.000 0.000 0.324 256 F C -0.606 175.227 175.800 0.055 0.000 1.106 256 F CA -1.164 56.871 58.000 0.060 0.000 0.970 256 F CB 1.110 40.138 39.000 0.048 0.000 1.385 256 F HN 0.417 nan 8.300 nan 0.000 0.489 257 N N 0.741 119.536 118.700 0.158 0.000 2.927 257 N HA 0.679 5.419 4.740 0.000 0.000 0.248 257 N C -1.853 173.721 175.510 0.107 0.000 1.443 257 N CA -0.613 52.453 53.050 0.026 0.000 0.870 257 N CB 1.923 40.437 38.487 0.046 0.000 1.444 257 N HN 1.100 nan 8.380 nan 0.000 0.519 258 A N 0.037 122.864 122.820 0.012 0.000 2.452 258 A HA 0.816 5.136 4.320 0.000 0.000 0.285 258 A C 0.231 177.854 177.584 0.066 0.000 1.209 258 A CA -0.154 51.926 52.037 0.072 0.000 0.940 258 A CB 0.366 19.339 19.000 -0.044 0.000 1.440 258 A HN 0.876 nan 8.150 nan 0.000 0.480 259 T N -2.769 111.834 114.554 0.082 0.000 2.938 259 T HA 0.455 4.805 4.350 0.000 0.000 0.285 259 T C 0.915 175.652 174.700 0.063 0.000 1.028 259 T CA -0.060 62.081 62.100 0.068 0.000 1.005 259 T CB 0.761 69.672 68.868 0.071 0.000 1.157 259 T HN 0.562 nan 8.240 nan 0.000 0.550 260 I N 0.546 121.165 120.570 0.081 0.000 2.361 260 I HA -0.053 4.117 4.170 0.000 0.000 0.251 260 I C 2.392 178.621 176.117 0.187 0.000 1.133 260 I CA 1.648 63.023 61.300 0.126 0.000 1.413 260 I CB -0.502 37.587 38.000 0.148 0.000 1.073 260 I HN 0.945 nan 8.210 nan 0.000 0.424 261 E N -0.282 120.002 120.200 0.141 0.000 2.033 261 E HA -0.207 4.143 4.350 0.000 0.000 0.189 261 E C 2.323 179.005 176.600 0.138 0.000 0.979 261 E CA 1.351 57.843 56.400 0.154 0.000 0.802 261 E CB -0.260 29.476 29.700 0.060 0.000 0.763 261 E HN 0.569 nan 8.360 nan 0.000 0.449 262 S N 0.307 116.067 115.700 0.099 0.000 2.400 262 S HA -0.160 4.310 4.470 0.000 0.000 0.232 262 S C 2.161 176.877 174.600 0.194 0.000 1.025 262 S CA 1.243 59.519 58.200 0.127 0.000 0.993 262 S CB -0.562 62.739 63.200 0.168 0.000 0.808 262 S HN 0.238 nan 8.310 nan 0.000 0.478 263 V N 2.085 122.020 119.914 0.036 0.000 2.392 263 V HA -0.220 3.900 4.120 0.000 0.000 0.249 263 V C 2.253 178.189 176.094 -0.264 0.000 1.059 263 V CA 2.524 64.730 62.300 -0.156 0.000 1.051 263 V CB -0.866 30.716 31.823 -0.403 0.000 0.658 263 V HN 0.727 nan 8.190 nan 0.000 0.455 264 H N -0.501 118.510 119.070 -0.099 0.000 2.423 264 H HA -0.027 4.529 4.556 0.000 0.000 0.297 264 H C 2.527 177.889 175.328 0.056 0.000 1.075 264 H CA 1.679 57.671 56.048 -0.093 0.000 1.342 264 H CB -0.037 29.661 29.762 -0.105 0.000 1.395 264 H HN 0.337 nan 8.280 nan 0.000 0.530 265 R N -0.236 120.359 120.500 0.158 0.000 2.066 265 R HA -0.152 4.188 4.340 0.000 0.000 0.232 265 R C 1.780 178.250 176.300 0.283 0.000 1.131 265 R CA 1.515 57.713 56.100 0.164 0.000 0.955 265 R CB -0.436 29.872 30.300 0.013 0.000 0.851 265 R HN 0.398 nan 8.270 nan 0.000 0.432 266 W N 0.436 121.781 121.300 0.075 0.000 2.374 266 W HA -0.057 4.603 4.660 0.000 0.000 0.288 266 W C 2.379 178.939 176.519 0.067 0.000 1.218 266 W CA 1.308 58.704 57.345 0.085 0.000 1.245 266 W CB -0.686 28.681 29.460 -0.155 0.000 1.126 266 W HN 0.255 nan 8.180 nan 0.000 0.545 267 G N -0.770 108.142 108.800 0.186 0.000 2.404 267 G HA2 -0.313 3.647 3.960 0.000 0.000 0.215 267 G HA3 -0.313 3.647 3.960 0.000 0.000 0.215 267 G C 1.148 176.196 174.900 0.248 0.000 1.174 267 G CA 0.910 46.062 45.100 0.085 0.000 0.780 267 G HN 0.354 nan 8.290 nan 0.000 0.537 268 W N 0.612 121.996 121.300 0.140 0.000 2.358 268 W HA -0.027 4.633 4.660 0.000 0.000 0.303 268 W C 2.130 178.797 176.519 0.247 0.000 1.208 268 W CA 1.457 58.905 57.345 0.172 0.000 1.274 268 W CB -0.359 29.202 29.460 0.168 0.000 1.138 268 W HN 0.123 nan 8.180 nan 0.000 0.515 269 F N -0.230 119.965 119.950 0.408 0.000 2.146 269 F HA -0.159 4.368 4.527 0.000 0.000 0.298 269 F C 2.025 177.899 175.800 0.123 0.000 1.096 269 F CA 1.687 59.822 58.000 0.226 0.000 1.275 269 F CB -1.210 37.974 39.000 0.306 0.000 1.008 269 F HN -0.164 nan 8.300 nan 0.000 0.480 270 F N 0.349 120.293 119.950 -0.009 0.000 2.095 270 F HA -0.210 4.317 4.527 0.000 0.000 0.298 270 F C 3.046 178.701 175.800 -0.241 0.000 1.104 270 F CA 1.683 59.639 58.000 -0.074 0.000 1.232 270 F CB -1.495 37.640 39.000 0.225 0.000 0.987 270 F HN 0.047 nan 8.300 nan 0.000 0.475 271 S N 0.088 115.787 115.700 -0.003 0.000 2.365 271 S HA -0.244 4.226 4.470 0.000 0.000 0.221 271 S C 2.193 176.628 174.600 -0.274 0.000 1.037 271 S CA 1.536 59.671 58.200 -0.108 0.000 1.060 271 S CB -0.836 62.281 63.200 -0.138 0.000 0.974 271 S HN 0.324 nan 8.310 nan 0.000 0.427 272 L N 1.351 122.296 121.223 -0.463 0.000 2.089 272 L HA -0.134 4.206 4.340 0.000 0.000 0.213 272 L C 2.326 178.901 176.870 -0.492 0.000 1.079 272 L CA 1.957 56.492 54.840 -0.507 0.000 0.758 272 L CB -0.390 41.229 42.059 -0.733 0.000 0.891 272 L HN 0.382 nan 8.230 nan 0.000 0.433 273 M N -1.887 117.267 119.600 -0.744 0.000 2.319 273 M HA -0.116 4.364 4.480 0.000 0.000 0.265 273 M C 2.166 178.007 176.300 -0.765 0.000 1.068 273 M CA 0.989 55.657 55.300 -1.054 0.000 1.118 273 M CB -0.523 30.783 32.600 -2.156 0.000 1.395 273 M HN 0.214 nan 8.290 nan 0.000 0.435 274 V N 0.480 120.112 119.914 -0.469 0.000 2.287 274 V HA -0.294 3.826 4.120 0.000 0.000 0.248 274 V C 2.566 178.517 176.094 -0.239 0.000 1.053 274 V CA 1.474 63.643 62.300 -0.218 0.000 1.027 274 V CB -0.527 31.230 31.823 -0.109 0.000 0.646 274 V HN 0.414 nan 8.190 nan 0.000 0.447 275 M N -0.941 118.521 119.600 -0.231 0.000 2.193 275 M HA -0.051 4.429 4.480 0.000 0.000 0.265 275 M C 2.262 178.499 176.300 -0.105 0.000 1.071 275 M CA 1.339 56.528 55.300 -0.185 0.000 1.140 275 M CB -0.942 31.632 32.600 -0.043 0.000 1.369 275 M HN 0.260 nan 8.290 nan 0.000 0.423 276 V N 0.215 120.044 119.914 -0.142 0.000 2.261 276 V HA -0.245 3.875 4.120 0.000 0.000 0.246 276 V C 2.455 178.519 176.094 -0.049 0.000 1.047 276 V CA 2.008 64.258 62.300 -0.084 0.000 1.015 276 V CB -0.946 30.768 31.823 -0.181 0.000 0.642 276 V HN 0.428 nan 8.190 nan 0.000 0.446 277 S N 0.189 115.830 115.700 -0.099 0.000 2.383 277 S HA -0.220 4.250 4.470 0.000 0.000 0.229 277 S C 2.158 176.836 174.600 0.130 0.000 1.030 277 S CA 1.481 59.732 58.200 0.085 0.000 1.002 277 S CB -0.520 62.780 63.200 0.168 0.000 0.829 277 S HN 0.667 nan 8.310 nan 0.000 0.467 278 A N 1.755 124.571 122.820 -0.006 0.000 1.855 278 A HA -0.072 4.248 4.320 0.000 0.000 0.215 278 A C 2.340 180.032 177.584 0.180 0.000 1.191 278 A CA 1.817 53.844 52.037 -0.017 0.000 0.613 278 A CB -1.029 17.646 19.000 -0.542 0.000 0.829 278 A HN 0.488 nan 8.150 nan 0.000 0.442 279 S N 0.087 115.920 115.700 0.223 0.000 2.374 279 S HA -0.187 4.283 4.470 0.000 0.000 0.227 279 S C 1.847 176.522 174.600 0.126 0.000 1.037 279 S CA 1.559 59.925 58.200 0.275 0.000 1.024 279 S CB -0.879 62.547 63.200 0.377 0.000 0.861 279 S HN 0.326 nan 8.310 nan 0.000 0.456 280 V N 2.114 122.032 119.914 0.007 0.000 2.252 280 V HA -0.205 3.915 4.120 0.000 0.000 0.249 280 V C 2.749 178.641 176.094 -0.337 0.000 1.056 280 V CA 2.116 64.274 62.300 -0.236 0.000 1.022 280 V CB -1.675 29.873 31.823 -0.459 0.000 0.641 280 V HN 0.615 nan 8.190 nan 0.000 0.445 281 G N -0.348 108.321 108.800 -0.218 0.000 2.422 281 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 281 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 281 G C 1.503 176.442 174.900 0.065 0.000 1.146 281 G CA 0.790 45.840 45.100 -0.083 0.000 0.769 281 G HN 0.378 nan 8.290 nan 0.000 0.547 282 I N 0.673 121.337 120.570 0.157 0.000 2.252 282 I HA -0.007 4.163 4.170 0.000 0.000 0.245 282 I C 2.777 178.973 176.117 0.131 0.000 1.102 282 I CA 0.776 62.205 61.300 0.215 0.000 1.385 282 I CB -0.778 37.364 38.000 0.237 0.000 1.064 282 I HN 0.164 nan 8.210 nan 0.000 0.414 283 L N -0.099 121.172 121.223 0.080 0.000 2.131 283 L HA -0.185 4.155 4.340 0.000 0.000 0.210 283 L C 2.359 179.266 176.870 0.061 0.000 1.092 283 L CA 1.068 55.950 54.840 0.069 0.000 0.759 283 L CB -0.346 41.745 42.059 0.053 0.000 0.903 283 L HN 0.231 nan 8.230 nan 0.000 0.435 284 L N -0.994 120.250 121.223 0.034 0.000 2.492 284 L HA -0.000 4.340 4.340 0.000 0.000 0.223 284 L C 0.636 177.543 176.870 0.062 0.000 1.132 284 L CA 0.097 54.997 54.840 0.100 0.000 0.850 284 L CB -0.275 41.788 42.059 0.008 0.000 0.966 284 L HN 0.121 nan 8.230 nan 0.000 0.454 285 T N -0.144 114.433 114.554 0.038 0.000 2.780 285 T HA 0.423 4.773 4.350 0.000 0.000 0.294 285 T C 1.048 175.509 174.700 -0.399 0.000 0.949 285 T CA 0.567 62.553 62.100 -0.189 0.000 1.074 285 T CB 1.472 70.278 68.868 -0.104 0.000 0.910 285 T HN 0.492 nan 8.240 nan 0.000 0.501 286 G N 3.636 112.151 108.800 -0.476 0.000 2.640 286 G HA2 -0.359 3.601 3.960 0.000 0.000 0.226 286 G HA3 -0.359 3.601 3.960 0.000 0.000 0.226 286 G C 1.344 176.127 174.900 -0.195 0.000 1.222 286 G CA 0.630 45.597 45.100 -0.223 0.000 0.729 286 G HN 0.677 nan 8.290 nan 0.000 0.516 287 T N 0.175 114.539 114.554 -0.317 0.000 2.737 287 T HA 0.165 4.515 4.350 0.000 0.000 0.265 287 T C 1.708 175.872 174.700 -0.894 0.000 1.038 287 T CA 1.940 63.630 62.100 -0.683 0.000 1.144 287 T CB -0.226 68.089 68.868 -0.921 0.000 0.866 287 T HN 0.442 nan 8.240 nan 0.000 0.434 288 F N -0.347 119.541 119.950 -0.104 0.000 2.856 288 F HA 0.455 4.982 4.527 0.000 0.000 0.338 288 F C -0.115 175.571 175.800 -0.190 0.000 1.100 288 F CA -0.621 57.315 58.000 -0.107 0.000 1.150 288 F CB 0.832 39.789 39.000 -0.071 0.000 1.101 288 F HN -0.183 nan 8.300 nan 0.000 0.548 289 V N 0.527 120.321 119.914 -0.200 0.000 2.577 289 V HA 0.262 4.382 4.120 0.000 0.000 0.303 289 V C -0.256 175.596 176.094 -0.403 0.000 1.042 289 V CA -0.552 61.467 62.300 -0.469 0.000 0.872 289 V CB 1.977 33.020 31.823 -1.301 0.000 0.998 289 V HN -0.097 nan 8.190 nan 0.000 0.423 290 D N 2.778 123.058 120.400 -0.200 0.000 2.259 290 D HA 0.045 4.685 4.640 0.000 0.000 0.216 290 D C 0.589 176.884 176.300 -0.007 0.000 0.961 290 D CA 0.953 54.930 54.000 -0.038 0.000 0.878 290 D CB 0.426 41.235 40.800 0.016 0.000 1.009 290 D HN 0.506 nan 8.370 nan 0.000 0.490 291 N N -0.076 118.589 118.700 -0.058 0.000 2.540 291 N HA 0.036 4.776 4.740 0.000 0.000 0.275 291 N C 0.043 175.627 175.510 0.124 0.000 1.053 291 N CA -0.420 52.667 53.050 0.061 0.000 0.876 291 N CB 0.244 38.798 38.487 0.111 0.000 1.284 291 N HN 0.025 nan 8.380 nan 0.000 0.518 292 W N 2.012 123.476 121.300 0.274 0.000 2.338 292 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 292 W C 1.814 178.583 176.519 0.418 0.000 1.212 292 W CA 0.882 58.415 57.345 0.314 0.000 1.264 292 W CB -0.323 29.278 29.460 0.235 0.000 1.142 292 W HN 0.694 nan 8.180 nan 0.000 0.512 293 Y N 0.326 120.871 120.300 0.407 0.000 2.145 293 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 293 Y C 2.135 178.083 175.900 0.081 0.000 1.145 293 Y CA 1.816 59.949 58.100 0.054 0.000 1.148 293 Y CB -0.728 37.627 38.460 -0.174 0.000 0.981 293 Y HN -0.140 nan 8.280 nan 0.000 0.507 294 L N -1.022 120.243 121.223 0.070 0.000 2.217 294 L HA -0.170 4.170 4.340 0.000 0.000 0.211 294 L C 2.171 179.046 176.870 0.008 0.000 1.107 294 L CA 1.324 56.128 54.840 -0.061 0.000 0.783 294 L CB -0.495 41.605 42.059 0.067 0.000 0.919 294 L HN 0.561 nan 8.230 nan 0.000 0.442 295 W N -0.837 120.464 121.300 0.002 0.000 2.476 295 W HA -0.159 4.501 4.660 -0.000 0.000 0.281 295 W C 2.370 178.994 176.519 0.175 0.000 1.230 295 W CA 0.787 58.188 57.345 0.095 0.000 1.287 295 W CB -0.200 29.338 29.460 0.129 0.000 1.108 295 W HN 0.014 nan 8.180 nan 0.000 0.567 296 C N -0.227 119.279 119.300 0.343 0.000 2.466 296 C HA -0.128 4.332 4.460 0.000 0.000 0.278 296 C C 2.733 177.624 174.990 -0.166 0.000 1.288 296 C CA 1.304 60.392 59.018 0.117 0.000 1.722 296 C CB -1.160 26.753 27.740 0.289 0.000 2.017 296 C HN 0.240 nan 8.230 nan 0.000 0.488 297 V N 1.475 121.202 119.914 -0.312 0.000 2.427 297 V HA -0.223 3.897 4.120 0.000 0.000 0.248 297 V C 2.489 178.416 176.094 -0.278 0.000 1.051 297 V CA 2.131 64.224 62.300 -0.346 0.000 1.048 297 V CB -0.730 30.800 31.823 -0.489 0.000 0.666 297 V HN 0.610 nan 8.190 nan 0.000 0.456 298 K N -0.399 119.816 120.400 -0.309 0.000 2.113 298 K HA -0.232 4.088 4.320 0.000 0.000 0.208 298 K C 1.750 178.039 176.600 -0.518 0.000 1.047 298 K CA 1.800 57.842 56.287 -0.409 0.000 0.928 298 K CB -0.191 32.016 32.500 -0.489 0.000 0.716 298 K HN 0.554 nan 8.250 nan 0.000 0.446 299 H N -1.285 117.535 119.070 -0.416 0.000 2.520 299 H HA 0.147 4.703 4.556 0.000 0.000 0.284 299 H C 0.838 176.012 175.328 -0.256 0.000 1.037 299 H CA 0.642 56.456 56.048 -0.389 0.000 1.168 299 H CB 0.983 30.363 29.762 -0.638 0.000 1.497 299 H HN 0.601 nan 8.280 nan 0.000 0.547 300 G N 0.757 109.474 108.800 -0.138 0.000 2.162 300 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 300 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 300 G C 1.296 176.154 174.900 -0.069 0.000 0.976 300 G CA 0.577 45.618 45.100 -0.099 0.000 0.655 300 G HN 0.563 nan 8.290 nan 0.000 0.533 301 A N -0.346 122.442 122.820 -0.052 0.000 2.095 301 A HA 0.760 5.080 4.320 0.000 0.000 0.212 301 A C 1.722 179.337 177.584 0.052 0.000 1.162 301 A CA 1.605 53.646 52.037 0.006 0.000 0.753 301 A CB -0.134 18.887 19.000 0.034 0.000 0.840 301 A HN 2.090 nan 8.150 nan 0.000 0.468 302 A N 1.598 124.431 122.820 0.021 0.000 2.511 302 A HA 0.488 4.808 4.320 0.000 0.000 0.242 302 A C -2.037 175.561 177.584 0.024 0.000 1.069 302 A CA -0.780 51.303 52.037 0.078 0.000 0.763 302 A CB -0.494 18.403 19.000 -0.172 0.000 1.001 302 A HN 0.311 nan 8.150 nan 0.000 0.498 303 P HA 0.480 nan 4.420 nan 0.000 0.274 303 P C -0.904 176.209 177.300 -0.312 0.000 1.237 303 P CA -0.133 62.884 63.100 -0.138 0.000 0.793 303 P CB 0.782 32.400 31.700 -0.137 0.000 0.977 304 D N -0.496 119.596 120.400 -0.512 0.000 2.645 304 D HA 0.505 5.145 4.640 0.000 0.000 0.228 304 D C -1.559 174.335 176.300 -0.677 0.000 1.148 304 D CA -0.433 53.275 54.000 -0.487 0.000 0.860 304 D CB 1.057 41.763 40.800 -0.157 0.000 1.548 304 D HN 0.232 nan 8.370 nan 0.000 0.460 305 Y N 0.080 120.416 120.300 0.059 0.000 2.576 305 Y HA 0.600 5.150 4.550 0.000 0.000 0.346 305 Y C -1.765 174.165 175.900 0.050 0.000 1.018 305 Y CA -1.923 56.206 58.100 0.050 0.000 1.050 305 Y CB 0.280 38.767 38.460 0.046 0.000 1.280 305 Y HN 0.198 nan 8.280 nan 0.000 0.474 306 P HA 0.345 nan 4.420 nan 0.000 0.272 306 P C -0.920 176.474 177.300 0.156 0.000 1.240 306 P CA -0.398 62.791 63.100 0.148 0.000 0.791 306 P CB 0.467 32.252 31.700 0.142 0.000 0.978 307 A N 0.493 123.382 122.820 0.116 0.000 2.322 307 A HA 0.283 4.603 4.320 0.000 0.000 0.269 307 A C 0.006 177.683 177.584 0.155 0.000 1.094 307 A CA -0.072 52.036 52.037 0.118 0.000 0.807 307 A CB 0.025 19.068 19.000 0.070 0.000 1.047 307 A HN 0.664 nan 8.150 nan 0.000 0.487 308 Y N 1.911 122.223 120.300 0.021 0.000 2.347 308 Y HA 0.377 4.927 4.550 0.000 0.000 0.274 308 Y C 0.642 176.546 175.900 0.007 0.000 1.124 308 Y CA 0.545 58.651 58.100 0.010 0.000 1.208 308 Y CB -0.272 38.187 38.460 -0.002 0.000 1.142 308 Y HN 0.507 nan 8.280 nan 0.000 0.506 309 L N 2.531 123.821 121.223 0.112 0.000 2.466 309 L HA 0.270 4.610 4.340 0.000 0.000 0.257 309 L C -2.088 174.784 176.870 0.003 0.000 1.189 309 L CA -2.105 52.733 54.840 -0.004 0.000 0.813 309 L CB -0.368 41.720 42.059 0.049 0.000 1.118 309 L HN 0.152 nan 8.230 nan 0.000 0.471 310 P HA 0.078 nan 4.420 nan 0.000 0.268 310 P C -0.578 176.729 177.300 0.012 0.000 1.205 310 P CA -0.361 62.734 63.100 -0.007 0.000 0.771 310 P CB 0.456 32.146 31.700 -0.017 0.000 0.858 311 A N 2.984 125.813 122.820 0.016 0.000 2.587 311 A HA 0.232 4.552 4.320 0.000 0.000 0.235 311 A C 0.263 177.856 177.584 0.015 0.000 1.044 311 A CA 0.757 52.806 52.037 0.021 0.000 0.754 311 A CB -0.695 18.317 19.000 0.019 0.000 0.968 311 A HN 0.520 nan 8.150 nan 0.000 0.509 312 T N 5.303 119.866 114.554 0.016 0.000 2.892 312 T HA 0.519 4.869 4.350 0.000 0.000 0.311 312 T C -2.424 172.281 174.700 0.009 0.000 1.033 312 T CA -0.589 61.518 62.100 0.011 0.000 0.991 312 T CB 1.036 69.910 68.868 0.011 0.000 0.981 312 T HN 0.654 nan 8.240 nan 0.000 0.457 313 P HA 0.250 nan 4.420 nan 0.000 0.271 313 P C -0.390 176.912 177.300 0.003 0.000 1.218 313 P CA -0.527 62.576 63.100 0.005 0.000 0.780 313 P CB 0.524 32.226 31.700 0.003 0.000 0.901 314 D N 2.880 123.282 120.400 0.003 0.000 2.349 314 D HA 0.017 4.658 4.640 0.000 0.000 0.266 314 D C -1.346 174.953 176.300 -0.001 0.000 1.293 314 D CA -1.793 52.208 54.000 0.001 0.000 0.926 314 D CB 0.448 41.249 40.800 0.001 0.000 1.090 314 D HN 0.084 nan 8.370 nan 0.000 0.502 315 P HA -0.205 nan 4.420 nan 0.000 0.217 315 P C 1.073 178.370 177.300 -0.004 0.000 1.151 315 P CA 1.514 64.613 63.100 -0.003 0.000 0.849 315 P CB 0.072 31.770 31.700 -0.004 0.000 0.787 316 A N -0.433 122.384 122.820 -0.005 0.000 1.940 316 A HA -0.143 4.177 4.320 0.000 0.000 0.219 316 A C 2.162 179.743 177.584 -0.005 0.000 1.176 316 A CA 1.840 53.874 52.037 -0.005 0.000 0.631 316 A CB -1.477 17.518 19.000 -0.007 0.000 0.814 316 A HN 0.188 nan 8.150 nan 0.000 0.446 317 S N -0.350 115.348 115.700 -0.004 0.000 2.803 317 S HA 0.370 4.840 4.470 0.000 0.000 0.228 317 S C 0.255 174.853 174.600 -0.003 0.000 0.953 317 S CA -0.030 58.168 58.200 -0.003 0.000 0.983 317 S CB -0.639 62.560 63.200 -0.002 0.000 0.784 317 S HN 0.379 nan 8.310 nan 0.000 0.498 318 L N 1.707 122.929 121.223 -0.003 0.000 2.335 318 L HA 0.495 4.835 4.340 0.000 0.000 0.268 318 L C -2.185 174.683 176.870 -0.003 0.000 1.016 318 L CA -2.652 52.186 54.840 -0.003 0.000 0.805 318 L CB 0.478 42.535 42.059 -0.003 0.000 1.311 318 L HN -0.084 nan 8.230 nan 0.000 0.456 319 P HA 0.136 nan 4.420 nan 0.000 0.276 319 P C 0.272 177.570 177.300 -0.003 0.000 1.264 319 P CA 0.075 63.173 63.100 -0.003 0.000 0.769 319 P CB 0.709 32.407 31.700 -0.003 0.000 0.840 320 G N 2.713 111.511 108.800 -0.004 0.000 2.338 320 G HA2 -0.051 3.909 3.960 0.000 0.000 0.296 320 G HA3 -0.051 3.909 3.960 0.000 0.000 0.296 320 G C 0.285 175.182 174.900 -0.004 0.000 1.040 320 G CA 0.057 45.154 45.100 -0.004 0.000 1.004 320 G HN 0.873 nan 8.290 nan 0.000 0.509 321 A N 0.451 123.268 122.820 -0.004 0.000 2.305 321 A HA 0.887 5.207 4.320 0.000 0.000 0.322 321 A C -0.798 176.783 177.584 -0.005 0.000 1.187 321 A CA -1.179 50.855 52.037 -0.004 0.000 0.825 321 A CB 0.965 19.962 19.000 -0.004 0.000 1.164 321 A HN 0.308 nan 8.150 nan 0.000 0.498 322 P HA 0.168 nan 4.420 nan 0.000 0.272 322 P C -0.170 177.126 177.300 -0.006 0.000 1.248 322 P CA -0.113 62.983 63.100 -0.006 0.000 0.799 322 P CB 0.413 32.110 31.700 -0.006 0.000 0.997 323 K N 0.000 120.396 120.400 -0.007 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 323 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543