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 2gjp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNGTMMQYFE WHLPNDGQHW NRLRDDASNL RNRGITAIWI PPAWKGTSQN DATA SEQUENCE DVGYGAYDLY DLGEFNQKGT VRTKYGTRSQ LESAIHALKN NGVQVYGDVV DATA SEQUENCE MNHKGGADAT ENVLAVEVNP NNRNQEISGD YTIEAWTKFD FPGRGNTYSD DATA SEQUENCE FKWRWYHFDG VDWDQSRQFQ NRIYKFRGDG KAWDWEVDSE NGNYDYLMYA DATA SEQUENCE DVDMDHPEVV NELRRWGEWY TNTLNLDGFR IDAVKHIKYS FTRDWLTHVR DATA SEQUENCE NATGKEMFAV AEFWKNDLGA LENYLNKTNW NHSVFDVPLH YNLYNASNSG DATA SEQUENCE GNYDMAKLLN GTVVQKHPMH AVTFVDNHDS QPGESLESFV QEWFKPLAYA DATA SEQUENCE LILTREQGYP SVFYGDYYGI PTHSVPAMKA KIDPILEARQ NFAYGTQHDY DATA SEQUENCE FDHHNIIGWT REGNTTHPNS GLATIMSDGP GGEKWMYVGQ NKAGQVWHDI DATA SEQUENCE TGNKPGTVTI NADGWANFSV NGGSVSIWVK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.805 174.700 0.175 0.000 1.109 5 T CA 0.000 62.266 62.100 0.276 0.000 1.349 5 T CB 0.000 68.997 68.868 0.215 0.000 0.612 6 N N 1.355 120.153 118.700 0.163 0.000 2.513 6 N HA 0.371 5.109 4.740 -0.003 0.000 0.268 6 N C 0.525 176.043 175.510 0.013 0.000 1.180 6 N CA 0.149 53.199 53.050 0.001 0.000 0.948 6 N CB 1.004 39.410 38.487 -0.136 0.000 1.083 6 N HN 0.874 nan 8.380 nan 0.000 0.455 7 G N 0.692 109.473 108.800 -0.031 0.000 2.370 7 G HA2 0.405 4.363 3.960 -0.003 0.000 0.272 7 G HA3 0.405 4.363 3.960 -0.003 0.000 0.272 7 G C -0.528 174.498 174.900 0.210 0.000 1.208 7 G CA -0.159 44.940 45.100 -0.001 0.000 0.856 7 G HN 0.385 nan 8.290 nan 0.000 0.500 8 T N 2.938 117.641 114.554 0.249 0.000 2.928 8 T HA 0.472 4.820 4.350 -0.003 0.000 0.296 8 T C 0.149 174.961 174.700 0.186 0.000 1.000 8 T CA -0.485 61.760 62.100 0.242 0.000 0.989 8 T CB 1.467 70.411 68.868 0.127 0.000 1.005 8 T HN 0.750 nan 8.240 nan 0.000 0.442 9 M N 3.423 123.079 119.600 0.094 0.000 2.573 9 M HA 0.812 5.290 4.480 -0.003 0.000 0.309 9 M C -1.062 175.328 176.300 0.149 0.000 1.202 9 M CA -0.852 54.485 55.300 0.062 0.000 0.975 9 M CB 2.045 34.617 32.600 -0.047 0.000 1.600 9 M HN 0.677 nan 8.290 nan 0.000 0.479 10 M N 2.815 122.532 119.600 0.195 0.000 2.263 10 M HA 0.309 4.788 4.480 -0.003 0.000 0.295 10 M C -1.188 175.334 176.300 0.371 0.000 1.028 10 M CA -0.443 55.005 55.300 0.248 0.000 0.921 10 M CB 2.323 35.020 32.600 0.163 0.000 1.601 10 M HN 0.917 nan 8.290 nan 0.000 0.440 11 Q N 3.477 123.503 119.800 0.378 0.000 2.300 11 Q HA 0.010 4.349 4.340 -0.003 0.000 0.262 11 Q C -1.631 174.449 176.000 0.133 0.000 1.109 11 Q CA 0.163 56.057 55.803 0.152 0.000 0.905 11 Q CB 0.388 29.056 28.738 -0.117 0.000 1.280 11 Q HN 0.788 nan 8.270 nan 0.000 0.426 12 Y N 7.473 127.846 120.300 0.121 0.000 2.880 12 Y HA 0.241 4.790 4.550 -0.003 0.000 0.386 12 Y C -1.400 174.639 175.900 0.232 0.000 1.172 12 Y CA -0.578 57.690 58.100 0.280 0.000 1.770 12 Y CB -0.155 38.473 38.460 0.280 0.000 1.809 12 Y HN 0.566 nan 8.280 nan 0.000 0.472 13 F N -0.811 118.896 119.950 -0.405 0.000 2.842 13 F HA 0.607 5.132 4.527 -0.003 0.000 0.319 13 F C -1.793 173.740 175.800 -0.445 0.000 1.159 13 F CA -1.600 55.965 58.000 -0.726 0.000 0.902 13 F CB 0.833 39.430 39.000 -0.671 0.000 1.311 13 F HN 0.028 nan 8.300 nan 0.000 0.453 14 E N 0.665 120.673 120.200 -0.321 0.000 2.446 14 E HA 0.252 4.600 4.350 -0.003 0.000 0.276 14 E C -0.441 176.245 176.600 0.142 0.000 0.969 14 E CA -0.976 55.427 56.400 0.005 0.000 0.800 14 E CB 1.472 31.174 29.700 0.004 0.000 1.341 14 E HN 0.802 nan 8.360 nan 0.000 0.460 15 W N 0.903 122.246 121.300 0.071 0.000 2.363 15 W HA -0.107 4.551 4.660 -0.003 0.000 0.296 15 W C 0.260 176.640 176.519 -0.232 0.000 1.212 15 W CA 1.393 58.702 57.345 -0.061 0.000 1.260 15 W CB 0.154 29.510 29.460 -0.173 0.000 1.131 15 W HN 0.656 nan 8.180 nan 0.000 0.530 16 H N 0.617 119.803 119.070 0.193 0.000 2.568 16 H HA 0.199 4.754 4.556 -0.003 0.000 0.302 16 H C 0.576 175.892 175.328 -0.020 0.000 1.065 16 H CA 0.016 56.122 56.048 0.097 0.000 1.140 16 H CB -0.500 29.386 29.762 0.206 0.000 1.474 16 H HN -0.038 nan 8.280 nan 0.000 0.545 17 L N 3.013 124.202 121.223 -0.057 0.000 2.529 17 L HA 0.006 4.344 4.340 -0.003 0.000 0.287 17 L C -1.587 175.204 176.870 -0.131 0.000 1.241 17 L CA -1.382 53.373 54.840 -0.142 0.000 0.857 17 L CB 0.020 41.873 42.059 -0.344 0.000 1.113 17 L HN 0.056 nan 8.230 nan 0.000 0.504 18 P HA -0.001 nan 4.420 nan 0.000 0.271 18 P C -0.884 176.310 177.300 -0.176 0.000 1.218 18 P CA -0.356 62.685 63.100 -0.099 0.000 0.780 18 P CB 0.471 32.136 31.700 -0.059 0.000 0.901 19 N N 1.921 120.515 118.700 -0.176 0.000 3.124 19 N HA 0.004 4.742 4.740 -0.003 0.000 0.284 19 N C -0.143 175.269 175.510 -0.164 0.000 1.209 19 N CA -0.148 52.767 53.050 -0.226 0.000 1.149 19 N CB -0.747 37.612 38.487 -0.213 0.000 1.434 19 N HN 0.242 nan 8.380 nan 0.000 0.529 20 D N 0.263 120.573 120.400 -0.150 0.000 2.500 20 D HA 0.184 4.823 4.640 -0.003 0.000 0.217 20 D C 1.115 177.361 176.300 -0.090 0.000 1.159 20 D CA 0.069 54.011 54.000 -0.096 0.000 0.828 20 D CB -0.414 40.349 40.800 -0.062 0.000 1.039 20 D HN 0.275 nan 8.370 nan 0.000 0.512 21 G N 0.982 109.700 108.800 -0.137 0.000 2.179 21 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.257 21 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.257 21 G C 0.574 175.441 174.900 -0.055 0.000 1.010 21 G CA 0.596 45.628 45.100 -0.113 0.000 0.736 21 G HN 0.503 nan 8.290 nan 0.000 0.513 22 Q N -0.929 118.846 119.800 -0.041 0.000 2.139 22 Q HA 0.166 4.504 4.340 -0.003 0.000 0.219 22 Q C 1.485 177.509 176.000 0.040 0.000 0.805 22 Q CA 0.181 55.992 55.803 0.012 0.000 1.024 22 Q CB 0.344 29.090 28.738 0.014 0.000 1.163 22 Q HN 0.702 nan 8.270 nan 0.000 0.485 23 H N -0.505 118.485 119.070 -0.132 0.000 2.326 23 H HA -0.096 4.458 4.556 -0.003 0.000 0.301 23 H C 1.117 176.458 175.328 0.023 0.000 1.081 23 H CA 2.259 58.230 56.048 -0.129 0.000 1.334 23 H CB -0.144 29.464 29.762 -0.256 0.000 1.385 23 H HN 0.314 nan 8.280 nan 0.000 0.504 24 W N 0.672 121.991 121.300 0.031 0.000 2.342 24 W HA -0.200 4.458 4.660 -0.003 0.000 0.297 24 W C 2.114 178.588 176.519 -0.074 0.000 1.213 24 W CA 0.312 57.621 57.345 -0.059 0.000 1.251 24 W CB -0.159 29.299 29.460 -0.003 0.000 1.136 24 W HN 0.228 nan 8.180 nan 0.000 0.526 25 N N 0.468 119.290 118.700 0.204 0.000 2.120 25 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 25 N C 1.608 177.150 175.510 0.054 0.000 1.024 25 N CA 1.315 54.427 53.050 0.103 0.000 0.852 25 N CB -0.713 37.822 38.487 0.079 0.000 1.003 25 N HN 0.236 nan 8.380 nan 0.000 0.424 26 R N 0.282 120.806 120.500 0.040 0.000 2.081 26 R HA -0.079 4.260 4.340 -0.003 0.000 0.235 26 R C 2.094 178.417 176.300 0.039 0.000 1.131 26 R CA 0.760 56.883 56.100 0.039 0.000 0.960 26 R CB -0.561 29.775 30.300 0.059 0.000 0.856 26 R HN 0.162 nan 8.270 nan 0.000 0.436 27 L N 1.403 122.618 121.223 -0.014 0.000 2.017 27 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 27 L C 2.431 179.218 176.870 -0.139 0.000 1.073 27 L CA 1.752 56.486 54.840 -0.176 0.000 0.745 27 L CB -0.588 41.333 42.059 -0.229 0.000 0.894 27 L HN 0.025 nan 8.230 nan 0.000 0.432 28 R N -0.465 120.003 120.500 -0.052 0.000 2.119 28 R HA -0.256 4.082 4.340 -0.003 0.000 0.246 28 R C 1.863 178.135 176.300 -0.047 0.000 1.146 28 R CA 2.247 58.317 56.100 -0.050 0.000 0.962 28 R CB -0.620 29.675 30.300 -0.007 0.000 0.863 28 R HN 0.560 nan 8.270 nan 0.000 0.442 29 D N -0.371 120.017 120.400 -0.021 0.000 2.317 29 D HA -0.102 4.536 4.640 -0.003 0.000 0.211 29 D C 1.083 177.381 176.300 -0.003 0.000 0.966 29 D CA 0.722 54.717 54.000 -0.008 0.000 0.876 29 D CB -0.039 40.766 40.800 0.008 0.000 0.927 29 D HN 0.155 nan 8.370 nan 0.000 0.519 30 D N -1.049 119.346 120.400 -0.010 0.000 2.360 30 D HA 0.205 4.843 4.640 -0.003 0.000 0.210 30 D C 1.836 178.119 176.300 -0.029 0.000 1.047 30 D CA 0.469 54.483 54.000 0.023 0.000 0.854 30 D CB 0.165 41.025 40.800 0.100 0.000 0.936 30 D HN 0.154 nan 8.370 nan 0.000 0.514 31 A N -0.126 122.647 122.820 -0.079 0.000 1.908 31 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 31 A C 2.292 179.834 177.584 -0.070 0.000 1.181 31 A CA 2.093 54.067 52.037 -0.105 0.000 0.627 31 A CB -0.728 18.202 19.000 -0.117 0.000 0.818 31 A HN 0.258 nan 8.150 nan 0.000 0.445 32 S N -0.243 115.428 115.700 -0.048 0.000 2.357 32 S HA -0.191 4.277 4.470 -0.003 0.000 0.221 32 S C 2.043 176.635 174.600 -0.013 0.000 1.031 32 S CA 1.606 59.785 58.200 -0.035 0.000 0.982 32 S CB -0.550 62.634 63.200 -0.028 0.000 0.853 32 S HN 0.721 nan 8.310 nan 0.000 0.458 33 N N 1.069 119.775 118.700 0.010 0.000 2.104 33 N HA -0.042 4.697 4.740 -0.003 0.000 0.190 33 N C 1.716 177.242 175.510 0.026 0.000 1.024 33 N CA 1.761 54.835 53.050 0.039 0.000 0.853 33 N CB -0.543 37.996 38.487 0.086 0.000 1.008 33 N HN 0.457 nan 8.380 nan 0.000 0.424 34 L N -0.323 120.903 121.223 0.005 0.000 2.012 34 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 34 L C 2.651 179.499 176.870 -0.036 0.000 1.073 34 L CA 1.407 56.228 54.840 -0.031 0.000 0.748 34 L CB -0.494 41.528 42.059 -0.061 0.000 0.891 34 L HN 0.224 nan 8.230 nan 0.000 0.431 35 R N 0.934 121.412 120.500 -0.037 0.000 2.083 35 R HA -0.168 4.171 4.340 -0.003 0.000 0.237 35 R C 1.863 178.153 176.300 -0.016 0.000 1.137 35 R CA 2.041 58.121 56.100 -0.033 0.000 0.951 35 R CB -0.655 29.620 30.300 -0.041 0.000 0.851 35 R HN 0.417 nan 8.270 nan 0.000 0.434 36 N N -0.452 118.244 118.700 -0.008 0.000 2.192 36 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 36 N C 1.231 176.749 175.510 0.014 0.000 1.013 36 N CA 1.020 54.073 53.050 0.004 0.000 0.863 36 N CB -0.021 38.474 38.487 0.012 0.000 0.990 36 N HN 0.111 nan 8.380 nan 0.000 0.430 37 R N -0.208 120.299 120.500 0.011 0.000 2.297 37 R HA 0.097 4.436 4.340 -0.003 0.000 0.197 37 R C 1.116 177.421 176.300 0.008 0.000 0.943 37 R CA 0.583 56.692 56.100 0.016 0.000 1.038 37 R CB 0.131 30.432 30.300 0.002 0.000 0.957 37 R HN 0.356 nan 8.270 nan 0.000 0.484 38 G N 0.932 109.734 108.800 0.004 0.000 2.144 38 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.218 38 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.218 38 G C 0.089 174.995 174.900 0.010 0.000 0.988 38 G CA -0.462 44.647 45.100 0.015 0.000 0.659 38 G HN 0.117 nan 8.290 nan 0.000 0.522 39 I N 2.284 122.845 120.570 -0.015 0.000 2.496 39 I HA 0.279 4.447 4.170 -0.003 0.000 0.285 39 I C 1.742 177.851 176.117 -0.013 0.000 1.080 39 I CA 1.266 62.558 61.300 -0.014 0.000 1.404 39 I CB 0.823 38.797 38.000 -0.045 0.000 1.403 39 I HN 0.324 nan 8.210 nan 0.000 0.539 40 T N 1.610 116.168 114.554 0.007 0.000 3.003 40 T HA 0.560 4.908 4.350 -0.003 0.000 0.261 40 T C 0.359 175.018 174.700 -0.068 0.000 1.003 40 T CA -0.070 62.020 62.100 -0.015 0.000 0.917 40 T CB 0.529 69.404 68.868 0.012 0.000 1.084 40 T HN 0.680 nan 8.240 nan 0.000 0.522 41 A N 1.013 123.781 122.820 -0.088 0.000 2.547 41 A HA 0.713 5.031 4.320 -0.003 0.000 0.297 41 A C -1.618 175.860 177.584 -0.177 0.000 1.056 41 A CA -0.779 51.086 52.037 -0.287 0.000 0.688 41 A CB 1.286 19.991 19.000 -0.492 0.000 1.282 41 A HN 0.257 nan 8.150 nan 0.000 0.400 42 I N 1.588 122.043 120.570 -0.192 0.000 2.436 42 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 42 I C -1.208 175.029 176.117 0.200 0.000 1.010 42 I CA -0.339 60.978 61.300 0.028 0.000 1.098 42 I CB 1.624 39.600 38.000 -0.040 0.000 1.266 42 I HN 0.881 nan 8.210 nan 0.000 0.434 43 W N 10.032 131.464 121.300 0.220 0.000 2.316 43 W HA 0.610 5.268 4.660 -0.003 0.000 0.308 43 W C -0.719 176.066 176.519 0.443 0.000 1.106 43 W CA -1.514 56.059 57.345 0.380 0.000 1.262 43 W CB 0.379 30.137 29.460 0.497 0.000 1.233 43 W HN 0.363 nan 8.180 nan 0.000 0.447 44 I N 6.231 127.149 120.570 0.579 0.000 2.566 44 I HA 0.652 4.820 4.170 -0.003 0.000 0.303 44 I C -1.892 174.212 176.117 -0.021 0.000 0.983 44 I CA -2.752 58.717 61.300 0.282 0.000 1.235 44 I CB 1.282 39.420 38.000 0.230 0.000 1.386 44 I HN 0.211 nan 8.210 nan 0.000 0.494 45 P HA 0.220 nan 4.420 nan 0.000 0.273 45 P C -2.604 174.282 177.300 -0.690 0.000 1.250 45 P CA -1.384 60.820 63.100 -1.492 0.000 0.793 45 P CB -0.766 29.595 31.700 -2.231 0.000 1.011 46 P HA -0.071 nan 4.420 nan 0.000 0.260 46 P C 0.335 177.143 177.300 -0.820 0.000 1.172 46 P CA 0.916 63.310 63.100 -1.178 0.000 0.760 46 P CB -0.175 30.677 31.700 -1.414 0.000 0.773 47 A N 3.532 125.999 122.820 -0.589 0.000 2.267 47 A HA 0.126 4.445 4.320 -0.003 0.000 0.213 47 A C 0.285 177.943 177.584 0.123 0.000 1.192 47 A CA -0.068 52.017 52.037 0.082 0.000 0.851 47 A CB -0.554 18.593 19.000 0.245 0.000 0.881 47 A HN 0.680 nan 8.150 nan 0.000 0.494 48 W N -0.892 120.568 121.300 0.267 0.000 2.225 48 W HA 0.711 5.369 4.660 -0.003 0.000 0.377 48 W C -0.050 176.564 176.519 0.158 0.000 1.418 48 W CA -1.800 55.675 57.345 0.216 0.000 1.562 48 W CB 0.221 29.747 29.460 0.109 0.000 1.297 48 W HN -0.178 nan 8.180 nan 0.000 0.686 49 K N 1.210 121.923 120.400 0.523 0.000 2.383 49 K HA 0.406 4.724 4.320 -0.003 0.000 0.286 49 K C 0.296 177.164 176.600 0.446 0.000 1.051 49 K CA 0.303 56.829 56.287 0.398 0.000 0.974 49 K CB 0.421 33.194 32.500 0.456 0.000 0.968 49 K HN 0.698 nan 8.250 nan 0.000 0.475 50 G N 1.051 109.987 108.800 0.227 0.000 2.574 50 G HA2 0.071 4.029 3.960 -0.003 0.000 0.248 50 G HA3 0.071 4.029 3.960 -0.003 0.000 0.248 50 G C 0.536 175.491 174.900 0.093 0.000 1.422 50 G CA 0.070 45.271 45.100 0.167 0.000 1.051 50 G HN 0.659 nan 8.290 nan 0.000 0.560 51 T N -2.780 111.768 114.554 -0.010 0.000 3.088 51 T HA 0.263 4.611 4.350 -0.003 0.000 0.259 51 T C 0.962 175.586 174.700 -0.128 0.000 1.122 51 T CA 1.007 63.047 62.100 -0.099 0.000 1.095 51 T CB -0.351 68.449 68.868 -0.114 0.000 0.930 51 T HN 1.110 nan 8.240 nan 0.000 0.508 52 S N -1.148 114.494 115.700 -0.096 0.000 2.672 52 S HA 0.370 4.839 4.470 -0.003 0.000 0.271 52 S C 0.562 175.096 174.600 -0.110 0.000 1.171 52 S CA -0.805 57.332 58.200 -0.105 0.000 0.817 52 S CB 1.626 64.764 63.200 -0.104 0.000 1.150 52 S HN 0.046 nan 8.310 nan 0.000 0.478 53 Q N 1.264 120.997 119.800 -0.112 0.000 2.084 53 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 53 Q C 1.568 177.437 176.000 -0.218 0.000 0.978 53 Q CA 2.159 57.876 55.803 -0.142 0.000 0.844 53 Q CB -0.464 28.203 28.738 -0.119 0.000 0.898 53 Q HN 0.869 nan 8.270 nan 0.000 0.426 54 N N -0.151 118.430 118.700 -0.198 0.000 2.449 54 N HA -0.080 4.659 4.740 -0.003 0.000 0.191 54 N C -0.177 175.153 175.510 -0.300 0.000 1.161 54 N CA -0.096 52.801 53.050 -0.254 0.000 0.863 54 N CB 0.040 38.413 38.487 -0.190 0.000 0.980 54 N HN 0.028 nan 8.380 nan 0.000 0.458 55 D N 0.993 121.240 120.400 -0.255 0.000 2.450 55 D HA -0.036 4.603 4.640 -0.003 0.000 0.247 55 D C 1.312 177.372 176.300 -0.401 0.000 1.162 55 D CA -0.145 53.709 54.000 -0.243 0.000 0.879 55 D CB 1.649 42.373 40.800 -0.128 0.000 1.163 55 D HN -0.123 nan 8.370 nan 0.000 0.472 56 V N 3.706 123.325 119.914 -0.492 0.000 2.546 56 V HA -0.045 4.073 4.120 -0.003 0.000 0.254 56 V C 1.951 177.767 176.094 -0.464 0.000 1.076 56 V CA 2.079 64.026 62.300 -0.588 0.000 1.087 56 V CB -0.753 30.501 31.823 -0.948 0.000 0.674 56 V HN 0.953 nan 8.190 nan 0.000 0.470 57 G N -2.533 106.040 108.800 -0.378 0.000 2.551 57 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.186 57 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.186 57 G C 0.478 175.268 174.900 -0.183 0.000 1.002 57 G CA 0.111 44.957 45.100 -0.423 0.000 0.723 57 G HN 0.391 nan 8.290 nan 0.000 0.481 58 Y N 1.785 122.168 120.300 0.138 0.000 2.583 58 Y HA 0.274 4.823 4.550 -0.003 0.000 0.293 58 Y C 2.631 178.733 175.900 0.336 0.000 1.157 58 Y CA 0.994 59.272 58.100 0.298 0.000 1.315 58 Y CB -0.131 38.536 38.460 0.345 0.000 1.021 58 Y HN 0.280 nan 8.280 nan 0.000 0.536 59 G N 0.515 109.498 108.800 0.305 0.000 2.535 59 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.218 59 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.218 59 G C 1.091 175.979 174.900 -0.020 0.000 1.122 59 G CA 0.292 45.422 45.100 0.049 0.000 0.769 59 G HN 0.426 nan 8.290 nan 0.000 0.549 60 A N -1.000 121.934 122.820 0.190 0.000 1.949 60 A HA -0.253 4.065 4.320 -0.003 0.000 0.255 60 A C 0.858 178.408 177.584 -0.057 0.000 1.286 60 A CA 1.247 53.307 52.037 0.037 0.000 0.755 60 A CB -1.774 17.054 19.000 -0.287 0.000 1.161 60 A HN 0.863 nan 8.150 nan 0.000 0.308 61 Y N 0.809 121.118 120.300 0.014 0.000 2.153 61 Y HA 0.230 4.778 4.550 -0.003 0.000 0.289 61 Y C 0.882 176.868 175.900 0.144 0.000 1.119 61 Y CA 1.701 59.878 58.100 0.127 0.000 1.116 61 Y CB 0.447 39.019 38.460 0.187 0.000 1.004 61 Y HN 0.571 nan 8.280 nan 0.000 0.501 62 D N -0.263 120.079 120.400 -0.098 0.000 2.402 62 D HA 0.200 4.839 4.640 -0.003 0.000 0.252 62 D C 0.247 176.376 176.300 -0.285 0.000 1.294 62 D CA -0.165 53.613 54.000 -0.370 0.000 0.948 62 D CB 0.645 41.289 40.800 -0.260 0.000 1.202 62 D HN 0.306 nan 8.370 nan 0.000 0.561 63 L N 2.517 123.321 121.223 -0.697 0.000 2.450 63 L HA -0.081 4.258 4.340 -0.003 0.000 0.224 63 L C 0.968 177.695 176.870 -0.239 0.000 1.149 63 L CA 0.816 55.149 54.840 -0.844 0.000 0.816 63 L CB -0.289 40.602 42.059 -1.946 0.000 0.932 63 L HN 0.475 nan 8.230 nan 0.000 0.449 64 Y N -1.636 118.593 120.300 -0.118 0.000 2.457 64 Y HA 0.100 4.648 4.550 -0.003 0.000 0.263 64 Y C 0.671 176.810 175.900 0.398 0.000 1.164 64 Y CA -0.439 57.634 58.100 -0.045 0.000 1.274 64 Y CB 0.305 38.530 38.460 -0.391 0.000 1.097 64 Y HN 0.002 nan 8.280 nan 0.000 0.523 65 D N 0.795 121.512 120.400 0.528 0.000 2.473 65 D HA 0.211 4.850 4.640 -0.003 0.000 0.226 65 D C -0.224 176.427 176.300 0.584 0.000 1.089 65 D CA -0.099 54.308 54.000 0.678 0.000 0.883 65 D CB 0.448 41.592 40.800 0.573 0.000 1.029 65 D HN 0.219 nan 8.370 nan 0.000 0.517 66 L N 3.111 124.671 121.223 0.562 0.000 2.888 66 L HA 0.359 4.697 4.340 -0.003 0.000 0.237 66 L C 1.208 178.274 176.870 0.327 0.000 1.288 66 L CA -0.246 54.863 54.840 0.448 0.000 1.110 66 L CB -0.139 42.157 42.059 0.394 0.000 1.441 66 L HN 0.681 nan 8.230 nan 0.000 0.474 67 G N 0.695 109.678 108.800 0.304 0.000 2.255 67 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.239 67 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.239 67 G C 0.336 175.311 174.900 0.126 0.000 1.083 67 G CA 0.378 45.611 45.100 0.221 0.000 0.826 67 G HN 0.564 nan 8.290 nan 0.000 0.493 68 E N -1.509 118.734 120.200 0.071 0.000 2.441 68 E HA 0.405 4.754 4.350 -0.003 0.000 0.212 68 E C 0.064 176.388 176.600 -0.460 0.000 0.840 68 E CA -0.169 56.079 56.400 -0.253 0.000 1.143 68 E CB 0.507 29.925 29.700 -0.471 0.000 1.153 68 E HN 0.358 nan 8.360 nan 0.000 0.539 69 F N 0.888 120.958 119.950 0.201 0.000 2.538 69 F HA 0.349 4.874 4.527 -0.003 0.000 0.325 69 F C 0.193 176.086 175.800 0.155 0.000 1.066 69 F CA -1.294 56.808 58.000 0.170 0.000 0.946 69 F CB 0.972 40.083 39.000 0.185 0.000 1.199 69 F HN -0.207 nan 8.300 nan 0.000 0.473 70 N N 2.692 121.579 118.700 0.312 0.000 2.448 70 N HA 0.140 4.878 4.740 -0.003 0.000 0.250 70 N C -1.324 174.318 175.510 0.220 0.000 1.136 70 N CA 0.169 53.343 53.050 0.207 0.000 0.953 70 N CB -0.130 38.447 38.487 0.149 0.000 1.251 70 N HN 0.621 nan 8.380 nan 0.000 0.502 71 Q N 2.070 121.999 119.800 0.216 0.000 2.345 71 Q HA 0.300 4.639 4.340 -0.003 0.000 0.275 71 Q C -0.392 175.654 176.000 0.077 0.000 1.063 71 Q CA -0.920 55.006 55.803 0.205 0.000 0.819 71 Q CB 1.894 30.874 28.738 0.403 0.000 1.356 71 Q HN 0.315 nan 8.270 nan 0.000 0.418 72 K N 0.077 120.442 120.400 -0.058 0.000 3.129 72 K HA -0.256 4.063 4.320 -0.003 0.000 0.273 72 K C 0.487 177.045 176.600 -0.070 0.000 1.123 72 K CA 1.010 57.207 56.287 -0.151 0.000 0.800 72 K CB -1.812 30.556 32.500 -0.220 0.000 1.238 72 K HN 1.251 nan 8.250 nan 0.000 0.492 73 G N -0.980 107.804 108.800 -0.027 0.000 2.157 73 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.248 73 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.248 73 G C 0.075 174.974 174.900 -0.001 0.000 0.979 73 G CA 0.972 46.061 45.100 -0.018 0.000 0.650 73 G HN 0.777 nan 8.290 nan 0.000 0.529 74 T N -2.192 112.375 114.554 0.023 0.000 2.889 74 T HA 0.552 4.901 4.350 -0.003 0.000 0.315 74 T C 1.003 175.745 174.700 0.070 0.000 1.291 74 T CA 0.419 62.535 62.100 0.027 0.000 1.028 74 T CB 1.816 70.681 68.868 -0.004 0.000 1.235 74 T HN 0.458 nan 8.240 nan 0.000 0.491 75 V N 2.970 122.922 119.914 0.063 0.000 2.326 75 V HA 0.199 4.317 4.120 -0.003 0.000 0.238 75 V C 1.489 177.636 176.094 0.088 0.000 1.038 75 V CA 1.106 63.459 62.300 0.087 0.000 1.032 75 V CB -0.515 31.345 31.823 0.062 0.000 0.675 75 V HN 0.891 nan 8.190 nan 0.000 0.467 76 R N 1.799 122.334 120.500 0.058 0.000 2.784 76 R HA 0.188 4.526 4.340 -0.003 0.000 0.266 76 R C 0.483 176.802 176.300 0.032 0.000 1.044 76 R CA 0.480 56.617 56.100 0.060 0.000 1.151 76 R CB -0.043 30.275 30.300 0.030 0.000 1.037 76 R HN 0.461 nan 8.270 nan 0.000 0.478 77 T N -1.344 113.234 114.554 0.040 0.000 2.753 77 T HA 0.075 4.423 4.350 -0.003 0.000 0.309 77 T C 1.120 175.657 174.700 -0.271 0.000 1.043 77 T CA -0.383 61.672 62.100 -0.074 0.000 0.964 77 T CB 0.586 69.453 68.868 -0.001 0.000 1.206 77 T HN 0.770 nan 8.240 nan 0.000 0.528 78 K N -0.748 119.311 120.400 -0.569 0.000 2.152 78 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 78 K C 1.593 177.707 176.600 -0.810 0.000 1.048 78 K CA 1.468 57.273 56.287 -0.804 0.000 0.933 78 K CB -0.303 31.424 32.500 -1.290 0.000 0.721 78 K HN 0.708 nan 8.250 nan 0.000 0.447 79 Y N -0.839 119.157 120.300 -0.507 0.000 2.510 79 Y HA 0.265 4.813 4.550 -0.003 0.000 0.273 79 Y C 1.160 176.599 175.900 -0.768 0.000 1.119 79 Y CA 0.374 57.965 58.100 -0.848 0.000 1.286 79 Y CB 0.897 38.384 38.460 -1.623 0.000 1.061 79 Y HN 0.230 nan 8.280 nan 0.000 0.542 80 G N -0.498 108.163 108.800 -0.231 0.000 2.325 80 G HA2 0.169 4.128 3.960 -0.003 0.000 0.285 80 G HA3 0.169 4.128 3.960 -0.003 0.000 0.285 80 G C -0.584 174.496 174.900 0.299 0.000 1.303 80 G CA -0.614 44.532 45.100 0.078 0.000 0.970 80 G HN 0.187 nan 8.290 nan 0.000 0.490 81 T N -2.010 112.730 114.554 0.310 0.000 2.862 81 T HA 0.554 4.902 4.350 -0.003 0.000 0.276 81 T C 1.527 176.363 174.700 0.227 0.000 0.974 81 T CA 0.555 62.791 62.100 0.226 0.000 0.966 81 T CB 1.857 70.798 68.868 0.121 0.000 1.072 81 T HN 0.941 nan 8.240 nan 0.000 0.538 82 R N 0.236 120.811 120.500 0.125 0.000 2.096 82 R HA -0.113 4.225 4.340 -0.003 0.000 0.235 82 R C 2.419 178.702 176.300 -0.029 0.000 1.127 82 R CA 1.980 58.108 56.100 0.047 0.000 0.968 82 R CB -0.674 29.660 30.300 0.057 0.000 0.861 82 R HN 0.805 nan 8.270 nan 0.000 0.440 83 S N -0.160 115.542 115.700 0.003 0.000 2.406 83 S HA -0.124 4.345 4.470 -0.003 0.000 0.228 83 S C 1.855 176.443 174.600 -0.020 0.000 1.020 83 S CA 0.705 58.892 58.200 -0.021 0.000 0.965 83 S CB -0.101 63.098 63.200 -0.003 0.000 0.798 83 S HN 0.472 nan 8.310 nan 0.000 0.488 84 Q N 0.443 120.269 119.800 0.044 0.000 2.119 84 Q HA 0.030 4.368 4.340 -0.003 0.000 0.201 84 Q C 2.191 178.168 176.000 -0.038 0.000 0.972 84 Q CA 1.301 57.157 55.803 0.089 0.000 0.847 84 Q CB -0.423 28.460 28.738 0.242 0.000 0.903 84 Q HN 0.539 nan 8.270 nan 0.000 0.433 85 L N 1.235 122.280 121.223 -0.298 0.000 2.017 85 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 85 L C 1.774 178.372 176.870 -0.452 0.000 1.073 85 L CA 1.889 56.243 54.840 -0.810 0.000 0.745 85 L CB -0.266 41.114 42.059 -1.132 0.000 0.894 85 L HN 0.108 nan 8.230 nan 0.000 0.432 86 E N -0.708 119.323 120.200 -0.283 0.000 2.110 86 E HA -0.196 4.153 4.350 -0.003 0.000 0.193 86 E C 2.217 178.738 176.600 -0.132 0.000 0.988 86 E CA 1.341 57.615 56.400 -0.211 0.000 0.804 86 E CB -0.209 29.391 29.700 -0.167 0.000 0.745 86 E HN 0.717 nan 8.360 nan 0.000 0.458 87 S N 0.693 116.337 115.700 -0.094 0.000 2.428 87 S HA -0.012 4.456 4.470 -0.003 0.000 0.230 87 S C 2.176 176.761 174.600 -0.025 0.000 1.014 87 S CA 0.723 58.911 58.200 -0.020 0.000 0.957 87 S CB 0.029 63.228 63.200 -0.001 0.000 0.784 87 S HN 0.253 nan 8.310 nan 0.000 0.499 88 A N 2.096 124.866 122.820 -0.083 0.000 1.877 88 A HA 0.099 4.418 4.320 -0.003 0.000 0.216 88 A C 2.220 179.725 177.584 -0.132 0.000 1.186 88 A CA 1.488 53.465 52.037 -0.099 0.000 0.620 88 A CB -0.840 18.098 19.000 -0.104 0.000 0.822 88 A HN 0.612 nan 8.150 nan 0.000 0.443 89 I N -1.426 119.044 120.570 -0.167 0.000 2.226 89 I HA -0.268 3.901 4.170 -0.003 0.000 0.245 89 I C 2.555 178.628 176.117 -0.074 0.000 1.100 89 I CA 1.626 62.834 61.300 -0.154 0.000 1.374 89 I CB -0.573 37.308 38.000 -0.199 0.000 1.057 89 I HN 0.562 nan 8.210 nan 0.000 0.413 90 H N 1.194 120.177 119.070 -0.145 0.000 2.321 90 H HA -0.182 4.373 4.556 -0.003 0.000 0.300 90 H C 2.281 177.550 175.328 -0.099 0.000 1.087 90 H CA 1.568 57.547 56.048 -0.114 0.000 1.319 90 H CB 0.312 30.015 29.762 -0.099 0.000 1.379 90 H HN 0.346 nan 8.280 nan 0.000 0.501 91 A N 1.119 123.846 122.820 -0.155 0.000 1.902 91 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 91 A C 2.686 180.161 177.584 -0.182 0.000 1.181 91 A CA 1.169 53.085 52.037 -0.202 0.000 0.623 91 A CB -0.812 18.116 19.000 -0.119 0.000 0.818 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 L N -0.902 120.228 121.223 -0.154 0.000 2.017 92 L HA -0.209 4.130 4.340 -0.003 0.000 0.208 92 L C 2.617 179.403 176.870 -0.141 0.000 1.073 92 L CA 1.894 56.645 54.840 -0.148 0.000 0.745 92 L CB -0.381 41.586 42.059 -0.154 0.000 0.894 92 L HN 0.315 nan 8.230 nan 0.000 0.432 93 K N -0.294 120.023 120.400 -0.139 0.000 2.148 93 K HA -0.107 4.211 4.320 -0.003 0.000 0.204 93 K C 1.795 178.314 176.600 -0.135 0.000 1.050 93 K CA 1.048 57.264 56.287 -0.118 0.000 0.942 93 K CB -0.060 32.390 32.500 -0.082 0.000 0.724 93 K HN 0.255 nan 8.250 nan 0.000 0.446 94 N N 0.869 119.444 118.700 -0.208 0.000 2.453 94 N HA -0.094 4.644 4.740 -0.003 0.000 0.183 94 N C 0.633 176.055 175.510 -0.147 0.000 1.041 94 N CA 0.804 53.726 53.050 -0.214 0.000 0.900 94 N CB -0.049 38.230 38.487 -0.345 0.000 0.961 94 N HN 0.234 nan 8.380 nan 0.000 0.443 95 N N 0.070 118.691 118.700 -0.133 0.000 2.268 95 N HA 0.076 4.814 4.740 -0.003 0.000 0.204 95 N C 0.438 175.898 175.510 -0.084 0.000 1.124 95 N CA 0.270 53.260 53.050 -0.099 0.000 0.838 95 N CB 0.801 39.231 38.487 -0.094 0.000 0.994 95 N HN 0.170 nan 8.380 nan 0.000 0.489 96 G N 0.954 109.701 108.800 -0.087 0.000 2.198 96 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.257 96 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.257 96 G C -0.200 174.655 174.900 -0.076 0.000 1.042 96 G CA 0.013 45.069 45.100 -0.073 0.000 0.791 96 G HN 0.161 nan 8.290 nan 0.000 0.502 97 V N 0.735 120.593 119.914 -0.094 0.000 2.435 97 V HA 0.430 4.549 4.120 -0.003 0.000 0.290 97 V C 0.635 176.649 176.094 -0.133 0.000 1.030 97 V CA -0.757 61.477 62.300 -0.109 0.000 0.881 97 V CB 1.711 33.465 31.823 -0.115 0.000 0.983 97 V HN 0.481 nan 8.190 nan 0.000 0.445 98 Q N 2.315 122.017 119.800 -0.164 0.000 2.312 98 Q HA 0.598 4.936 4.340 -0.003 0.000 0.236 98 Q C -1.015 174.807 176.000 -0.297 0.000 0.965 98 Q CA -0.544 55.140 55.803 -0.198 0.000 0.894 98 Q CB 2.115 30.746 28.738 -0.178 0.000 1.225 98 Q HN 0.539 nan 8.270 nan 0.000 0.478 99 V N 2.330 122.114 119.914 -0.216 0.000 2.444 99 V HA 0.272 4.391 4.120 -0.003 0.000 0.294 99 V C -1.329 174.772 176.094 0.012 0.000 1.022 99 V CA -0.782 61.426 62.300 -0.153 0.000 0.850 99 V CB 0.768 32.520 31.823 -0.119 0.000 0.992 99 V HN 0.555 nan 8.190 nan 0.000 0.426 100 Y N 2.421 122.800 120.300 0.132 0.000 2.331 100 Y HA 0.709 5.257 4.550 -0.003 0.000 0.338 100 Y C 0.808 176.888 175.900 0.300 0.000 0.992 100 Y CA -1.436 56.770 58.100 0.177 0.000 1.121 100 Y CB 1.734 40.347 38.460 0.255 0.000 1.184 100 Y HN 0.682 nan 8.280 nan 0.000 0.469 101 G N 2.540 111.622 108.800 0.470 0.000 2.348 101 G HA2 0.187 4.146 3.960 -0.003 0.000 0.312 101 G HA3 0.187 4.146 3.960 -0.003 0.000 0.312 101 G C -0.500 174.857 174.900 0.761 0.000 1.126 101 G CA -0.537 44.912 45.100 0.582 0.000 0.865 101 G HN 0.525 nan 8.290 nan 0.000 0.474 102 D N 0.023 120.866 120.400 0.738 0.000 2.400 102 D HA 0.232 4.871 4.640 -0.003 0.000 0.238 102 D C -0.352 176.414 176.300 0.776 0.000 1.157 102 D CA 0.469 54.888 54.000 0.698 0.000 0.889 102 D CB 1.634 42.811 40.800 0.628 0.000 1.199 102 D HN 0.009 nan 8.370 nan 0.000 0.436 103 V N 3.057 123.329 119.914 0.596 0.000 2.569 103 V HA 0.212 4.331 4.120 -0.003 0.000 0.301 103 V C -0.240 175.968 176.094 0.190 0.000 1.044 103 V CA -0.776 61.765 62.300 0.401 0.000 0.874 103 V CB 2.113 33.998 31.823 0.104 0.000 1.002 103 V HN 0.300 nan 8.190 nan 0.000 0.424 104 V N 6.552 126.456 119.914 -0.016 0.000 2.305 104 V HA 0.380 4.499 4.120 -0.003 0.000 0.275 104 V C 0.367 176.146 176.094 -0.525 0.000 1.020 104 V CA -0.009 62.210 62.300 -0.135 0.000 0.811 104 V CB 1.383 33.267 31.823 0.101 0.000 1.031 104 V HN 0.925 nan 8.190 nan 0.000 0.439 105 M N 2.158 121.486 119.600 -0.454 0.000 2.313 105 M HA 0.158 4.637 4.480 -0.003 0.000 0.273 105 M C 1.671 177.713 176.300 -0.430 0.000 1.049 105 M CA 0.088 55.074 55.300 -0.524 0.000 1.004 105 M CB 0.187 32.516 32.600 -0.451 0.000 1.461 105 M HN 0.687 nan 8.290 nan 0.000 0.514 106 N N 1.291 119.764 118.700 -0.377 0.000 2.244 106 N HA -0.086 4.653 4.740 -0.003 0.000 0.183 106 N C 0.250 175.685 175.510 -0.124 0.000 1.016 106 N CA 1.023 53.954 53.050 -0.198 0.000 0.866 106 N CB 0.352 38.819 38.487 -0.033 0.000 0.980 106 N HN 0.455 nan 8.380 nan 0.000 0.430 107 H N -3.416 115.566 119.070 -0.147 0.000 2.981 107 H HA 0.455 5.009 4.556 -0.003 0.000 0.327 107 H C -1.354 173.849 175.328 -0.208 0.000 1.342 107 H CA -1.020 54.978 56.048 -0.083 0.000 1.123 107 H CB 0.676 30.423 29.762 -0.026 0.000 1.851 107 H HN -0.179 nan 8.280 nan 0.000 0.531 108 K N 0.519 120.913 120.400 -0.009 0.000 2.427 108 K HA 0.552 4.871 4.320 -0.003 0.000 0.252 108 K C -0.646 175.976 176.600 0.037 0.000 0.931 108 K CA -0.681 55.479 56.287 -0.211 0.000 0.793 108 K CB 2.965 35.037 32.500 -0.712 0.000 1.211 108 K HN 0.810 nan 8.250 nan 0.000 0.426 109 G N -0.912 107.827 108.800 -0.101 0.000 2.537 109 G HA2 0.555 4.513 3.960 -0.003 0.000 0.308 109 G HA3 0.555 4.513 3.960 -0.003 0.000 0.308 109 G C 0.216 175.125 174.900 0.016 0.000 1.237 109 G CA -0.380 44.475 45.100 -0.408 0.000 0.968 109 G HN 0.718 nan 8.290 nan 0.000 0.481 110 G N -1.288 107.458 108.800 -0.090 0.000 2.149 110 G HA2 0.218 4.176 3.960 -0.003 0.000 0.235 110 G HA3 0.218 4.176 3.960 -0.003 0.000 0.235 110 G C 0.669 175.476 174.900 -0.155 0.000 1.018 110 G CA 0.451 45.458 45.100 -0.155 0.000 0.728 110 G HN 1.965 nan 8.290 nan 0.000 0.508 111 A N -0.247 122.389 122.820 -0.307 0.000 2.507 111 A HA 0.452 4.770 4.320 -0.003 0.000 0.235 111 A C 1.410 178.860 177.584 -0.223 0.000 1.070 111 A CA 0.937 52.476 52.037 -0.831 0.000 0.768 111 A CB 0.326 18.900 19.000 -0.710 0.000 1.011 111 A HN 0.295 nan 8.150 nan 0.000 0.502 112 D N 0.321 120.576 120.400 -0.242 0.000 2.183 112 D HA 0.206 4.844 4.640 -0.003 0.000 0.203 112 D C 0.805 177.176 176.300 0.118 0.000 0.969 112 D CA 1.980 55.972 54.000 -0.013 0.000 0.842 112 D CB 0.018 40.808 40.800 -0.016 0.000 0.957 112 D HN 0.758 nan 8.370 nan 0.000 0.484 113 A N -0.270 122.594 122.820 0.073 0.000 2.581 113 A HA 0.539 4.858 4.320 -0.003 0.000 0.290 113 A C -0.393 177.053 177.584 -0.229 0.000 1.119 113 A CA -0.583 51.435 52.037 -0.031 0.000 0.670 113 A CB 1.135 20.099 19.000 -0.060 0.000 1.280 113 A HN 0.030 nan 8.150 nan 0.000 0.425 114 T N -1.061 113.179 114.554 -0.524 0.000 2.927 114 T HA 0.750 5.099 4.350 -0.003 0.000 0.281 114 T C -0.397 174.134 174.700 -0.283 0.000 0.998 114 T CA -0.501 61.254 62.100 -0.574 0.000 1.019 114 T CB 1.235 69.596 68.868 -0.846 0.000 1.061 114 T HN 0.608 nan 8.240 nan 0.000 0.518 115 E N 0.679 120.746 120.200 -0.222 0.000 2.288 115 E HA 0.292 4.640 4.350 -0.003 0.000 0.268 115 E C -0.951 175.479 176.600 -0.282 0.000 0.885 115 E CA -0.891 55.401 56.400 -0.180 0.000 0.767 115 E CB 1.843 31.514 29.700 -0.048 0.000 1.220 115 E HN 0.670 nan 8.360 nan 0.000 0.427 116 N N 0.990 119.513 118.700 -0.295 0.000 2.401 116 N HA 0.224 4.963 4.740 -0.003 0.000 0.255 116 N C -1.212 174.007 175.510 -0.485 0.000 1.110 116 N CA -0.162 52.687 53.050 -0.335 0.000 0.949 116 N CB 0.960 39.293 38.487 -0.256 0.000 1.110 116 N HN 0.039 nan 8.380 nan 0.000 0.490 117 V N 3.049 122.624 119.914 -0.565 0.000 2.588 117 V HA 0.265 4.384 4.120 -0.003 0.000 0.304 117 V C -0.170 175.542 176.094 -0.637 0.000 1.042 117 V CA -0.902 60.901 62.300 -0.828 0.000 0.877 117 V CB 1.882 33.035 31.823 -1.117 0.000 0.996 117 V HN 0.474 nan 8.190 nan 0.000 0.425 118 L N 4.614 125.478 121.223 -0.599 0.000 2.410 118 L HA 0.701 5.039 4.340 -0.003 0.000 0.273 118 L C 0.282 176.968 176.870 -0.305 0.000 1.144 118 L CA 0.923 55.535 54.840 -0.381 0.000 0.863 118 L CB 0.523 42.414 42.059 -0.279 0.000 1.140 118 L HN 0.930 nan 8.230 nan 0.000 0.463 119 A N 4.323 126.997 122.820 -0.244 0.000 2.594 119 A HA 0.783 5.102 4.320 -0.003 0.000 0.291 119 A C -1.622 175.902 177.584 -0.100 0.000 1.105 119 A CA -0.442 51.540 52.037 -0.092 0.000 0.694 119 A CB 1.697 20.677 19.000 -0.034 0.000 1.291 119 A HN 0.656 nan 8.150 nan 0.000 0.410 120 V N 0.161 120.092 119.914 0.029 0.000 2.823 120 V HA 0.543 4.661 4.120 -0.003 0.000 0.312 120 V C -0.567 175.603 176.094 0.127 0.000 1.072 120 V CA -0.545 61.794 62.300 0.064 0.000 0.937 120 V CB 1.885 33.744 31.823 0.059 0.000 1.013 120 V HN 0.985 nan 8.190 nan 0.000 0.430 121 E N 3.190 123.479 120.200 0.147 0.000 2.331 121 E HA 0.516 4.864 4.350 -0.003 0.000 0.272 121 E C -0.659 175.977 176.600 0.059 0.000 1.036 121 E CA -0.299 56.136 56.400 0.058 0.000 0.864 121 E CB 1.877 31.621 29.700 0.072 0.000 1.035 121 E HN 0.700 nan 8.360 nan 0.000 0.408 122 V N 0.215 120.157 119.914 0.046 0.000 3.046 122 V HA 0.438 4.557 4.120 -0.003 0.000 0.316 122 V C -0.166 175.941 176.094 0.021 0.000 1.104 122 V CA -1.298 61.054 62.300 0.088 0.000 1.006 122 V CB 1.894 33.856 31.823 0.233 0.000 1.058 122 V HN 0.532 nan 8.190 nan 0.000 0.440 123 N N 2.478 121.191 118.700 0.021 0.000 2.431 123 N HA 0.302 5.041 4.740 -0.003 0.000 0.265 123 N C -1.799 173.689 175.510 -0.038 0.000 1.184 123 N CA -1.818 51.224 53.050 -0.015 0.000 0.943 123 N CB 1.286 39.768 38.487 -0.008 0.000 1.080 123 N HN 0.463 nan 8.380 nan 0.000 0.477 124 P HA -0.065 nan 4.420 nan 0.000 0.221 124 P C 0.212 177.456 177.300 -0.093 0.000 1.145 124 P CA 1.094 64.149 63.100 -0.075 0.000 0.795 124 P CB 0.336 31.999 31.700 -0.060 0.000 0.775 125 N N -1.545 117.110 118.700 -0.075 0.000 2.336 125 N HA 0.014 4.752 4.740 -0.003 0.000 0.189 125 N C 0.103 175.565 175.510 -0.080 0.000 1.113 125 N CA 0.507 53.506 53.050 -0.085 0.000 0.858 125 N CB -0.191 38.262 38.487 -0.057 0.000 0.970 125 N HN 0.101 nan 8.380 nan 0.000 0.471 126 N N 0.218 118.881 118.700 -0.061 0.000 2.793 126 N HA 0.170 4.908 4.740 -0.003 0.000 0.251 126 N C -0.241 175.264 175.510 -0.008 0.000 1.308 126 N CA -0.196 52.831 53.050 -0.039 0.000 0.781 126 N CB 0.521 38.998 38.487 -0.017 0.000 1.439 126 N HN -0.303 nan 8.380 nan 0.000 0.562 127 R N 0.781 121.262 120.500 -0.031 0.000 2.339 127 R HA 0.261 4.599 4.340 -0.003 0.000 0.199 127 R C 0.784 177.226 176.300 0.236 0.000 1.018 127 R CA 0.348 56.468 56.100 0.034 0.000 1.036 127 R CB 0.012 30.153 30.300 -0.265 0.000 0.899 127 R HN 0.438 nan 8.270 nan 0.000 0.473 128 N N -0.026 118.758 118.700 0.141 0.000 2.373 128 N HA -0.060 4.679 4.740 -0.003 0.000 0.181 128 N C -0.089 175.485 175.510 0.106 0.000 1.082 128 N CA 0.274 53.419 53.050 0.158 0.000 0.885 128 N CB 0.386 38.917 38.487 0.073 0.000 0.977 128 N HN 0.300 nan 8.380 nan 0.000 0.462 129 Q N 1.754 121.604 119.800 0.083 0.000 2.360 129 Q HA 0.119 4.457 4.340 -0.003 0.000 0.254 129 Q C -0.923 175.118 176.000 0.068 0.000 0.975 129 Q CA -0.271 55.565 55.803 0.055 0.000 0.912 129 Q CB 0.603 29.359 28.738 0.029 0.000 1.212 129 Q HN 0.159 nan 8.270 nan 0.000 0.452 130 E N 4.102 124.340 120.200 0.064 0.000 2.338 130 E HA 0.115 4.463 4.350 -0.003 0.000 0.272 130 E C 0.407 177.036 176.600 0.048 0.000 1.029 130 E CA 0.019 56.458 56.400 0.064 0.000 0.872 130 E CB 0.757 30.490 29.700 0.056 0.000 1.015 130 E HN 0.698 nan 8.360 nan 0.000 0.417 131 I N -1.221 119.379 120.570 0.050 0.000 4.160 131 I HA 0.208 4.377 4.170 -0.003 0.000 0.325 131 I C 0.045 176.191 176.117 0.049 0.000 1.455 131 I CA -0.460 60.860 61.300 0.034 0.000 1.142 131 I CB 0.622 38.630 38.000 0.013 0.000 1.262 131 I HN 0.270 nan 8.210 nan 0.000 0.483 132 S N -0.202 115.549 115.700 0.086 0.000 2.685 132 S HA 0.839 5.307 4.470 -0.003 0.000 0.282 132 S C 0.125 174.799 174.600 0.123 0.000 1.159 132 S CA -0.297 57.976 58.200 0.122 0.000 0.833 132 S CB 1.107 64.460 63.200 0.254 0.000 1.151 132 S HN 0.247 nan 8.310 nan 0.000 0.485 133 G N 0.124 109.003 108.800 0.131 0.000 2.599 133 G HA2 0.455 4.413 3.960 -0.003 0.000 0.264 133 G HA3 0.455 4.413 3.960 -0.003 0.000 0.264 133 G C -0.913 174.111 174.900 0.207 0.000 1.200 133 G CA -0.513 44.662 45.100 0.125 0.000 0.896 133 G HN 0.709 nan 8.290 nan 0.000 0.536 134 D N -0.241 120.239 120.400 0.134 0.000 2.414 134 D HA 0.415 5.053 4.640 -0.003 0.000 0.242 134 D C -0.111 176.313 176.300 0.206 0.000 1.129 134 D CA 0.961 55.024 54.000 0.106 0.000 0.885 134 D CB 0.794 41.613 40.800 0.032 0.000 1.198 134 D HN 0.426 nan 8.370 nan 0.000 0.437 135 Y N -2.488 117.806 120.300 -0.010 0.000 2.689 135 Y HA 0.471 5.020 4.550 -0.003 0.000 0.333 135 Y C -0.790 175.058 175.900 -0.087 0.000 1.208 135 Y CA -1.282 56.794 58.100 -0.040 0.000 1.055 135 Y CB 0.532 38.983 38.460 -0.016 0.000 1.304 135 Y HN 0.054 nan 8.280 nan 0.000 0.455 136 T N 4.004 118.532 114.554 -0.043 0.000 2.780 136 T HA 0.592 4.940 4.350 -0.003 0.000 0.294 136 T C -0.046 174.515 174.700 -0.231 0.000 0.949 136 T CA -0.278 61.702 62.100 -0.200 0.000 1.074 136 T CB -0.194 68.587 68.868 -0.146 0.000 0.910 136 T HN 0.671 nan 8.240 nan 0.000 0.501 137 I N -0.156 120.178 120.570 -0.392 0.000 2.910 137 I HA 0.645 4.814 4.170 -0.003 0.000 0.310 137 I C -0.092 175.806 176.117 -0.365 0.000 1.043 137 I CA -1.175 59.879 61.300 -0.409 0.000 1.053 137 I CB 1.885 39.492 38.000 -0.656 0.000 1.242 137 I HN 0.361 nan 8.210 nan 0.000 0.452 138 E N 2.518 122.510 120.200 -0.346 0.000 2.014 138 E HA 0.569 4.918 4.350 -0.003 0.000 0.275 138 E C -0.946 175.456 176.600 -0.329 0.000 0.997 138 E CA -0.612 55.584 56.400 -0.340 0.000 0.804 138 E CB 1.216 30.717 29.700 -0.330 0.000 1.090 138 E HN 0.773 nan 8.360 nan 0.000 0.401 139 A N 3.996 126.660 122.820 -0.259 0.000 2.325 139 A HA 0.355 4.674 4.320 -0.003 0.000 0.333 139 A C -1.233 176.321 177.584 -0.049 0.000 1.155 139 A CA -0.661 51.353 52.037 -0.037 0.000 0.814 139 A CB 0.506 19.612 19.000 0.177 0.000 1.206 139 A HN 0.709 nan 8.150 nan 0.000 0.482 140 W N 2.130 123.512 121.300 0.137 0.000 2.085 140 W HA 0.376 5.034 4.660 -0.003 0.000 0.392 140 W C 0.785 177.322 176.519 0.030 0.000 0.862 140 W CA 0.413 57.794 57.345 0.060 0.000 1.542 140 W CB 0.774 30.283 29.460 0.082 0.000 1.672 140 W HN 0.809 nan 8.180 nan 0.000 0.309 141 T N -2.152 112.540 114.554 0.230 0.000 3.087 141 T HA 0.151 4.499 4.350 -0.003 0.000 0.283 141 T C 0.319 175.330 174.700 0.520 0.000 0.956 141 T CA -0.525 61.802 62.100 0.380 0.000 0.894 141 T CB 0.118 69.317 68.868 0.552 0.000 1.160 141 T HN 0.118 nan 8.240 nan 0.000 0.532 142 K N 1.291 121.803 120.400 0.187 0.000 2.267 142 K HA 0.521 4.839 4.320 -0.003 0.000 0.282 142 K C -1.597 174.970 176.600 -0.056 0.000 1.078 142 K CA -0.810 55.573 56.287 0.159 0.000 0.903 142 K CB 0.232 32.768 32.500 0.061 0.000 1.111 142 K HN 0.115 nan 8.250 nan 0.000 0.475 143 F N 3.227 123.197 119.950 0.033 0.000 2.375 143 F HA 0.235 4.760 4.527 -0.003 0.000 0.361 143 F C 0.616 176.104 175.800 -0.521 0.000 1.117 143 F CA -0.680 57.126 58.000 -0.322 0.000 1.037 143 F CB 1.663 40.372 39.000 -0.486 0.000 1.192 143 F HN 0.582 nan 8.300 nan 0.000 0.452 144 D N 2.725 122.929 120.400 -0.327 0.000 2.441 144 D HA 0.090 4.728 4.640 -0.003 0.000 0.210 144 D C 0.056 176.322 176.300 -0.058 0.000 1.102 144 D CA 0.331 54.227 54.000 -0.173 0.000 0.840 144 D CB 0.240 41.023 40.800 -0.029 0.000 0.990 144 D HN 0.395 nan 8.370 nan 0.000 0.505 145 F N -0.495 119.569 119.950 0.191 0.000 2.797 145 F HA -0.177 4.349 4.527 -0.003 0.000 0.273 145 F C -1.685 174.173 175.800 0.097 0.000 1.020 145 F CA -0.422 57.666 58.000 0.147 0.000 0.961 145 F CB -1.742 37.268 39.000 0.017 0.000 1.020 145 F HN 0.103 nan 8.300 nan 0.000 0.840 146 P HA -0.154 nan 4.420 nan 0.000 0.215 146 P C 1.905 179.285 177.300 0.132 0.000 1.153 146 P CA 2.182 65.367 63.100 0.142 0.000 0.853 146 P CB 0.055 31.827 31.700 0.120 0.000 0.788 147 G N -0.723 108.187 108.800 0.182 0.000 2.471 147 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.219 147 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.219 147 G C 1.718 176.678 174.900 0.099 0.000 1.125 147 G CA 0.408 45.617 45.100 0.182 0.000 0.775 147 G HN 0.263 nan 8.290 nan 0.000 0.548 148 R N -0.525 119.929 120.500 -0.077 0.000 2.225 148 R HA 0.355 4.693 4.340 -0.003 0.000 0.194 148 R C 1.619 177.683 176.300 -0.394 0.000 0.957 148 R CA 1.162 56.888 56.100 -0.624 0.000 1.042 148 R CB -0.013 29.772 30.300 -0.858 0.000 1.004 148 R HN 0.360 nan 8.270 nan 0.000 0.509 149 G N 1.076 109.799 108.800 -0.129 0.000 2.527 149 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.268 149 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.268 149 G C -0.053 174.775 174.900 -0.120 0.000 1.175 149 G CA 0.205 45.255 45.100 -0.083 0.000 0.962 149 G HN 0.411 nan 8.290 nan 0.000 0.560 150 N N 1.265 119.882 118.700 -0.140 0.000 2.214 150 N HA 0.198 4.936 4.740 -0.003 0.000 0.214 150 N C 0.497 175.859 175.510 -0.247 0.000 1.132 150 N CA 0.837 53.793 53.050 -0.157 0.000 0.856 150 N CB 0.331 38.761 38.487 -0.095 0.000 1.020 150 N HN 0.608 nan 8.380 nan 0.000 0.509 151 T N 1.489 115.834 114.554 -0.349 0.000 2.871 151 T HA -0.051 4.297 4.350 -0.003 0.000 0.296 151 T C 0.418 174.774 174.700 -0.572 0.000 0.998 151 T CA 0.421 62.221 62.100 -0.501 0.000 1.162 151 T CB 0.319 68.798 68.868 -0.649 0.000 0.947 151 T HN 0.278 nan 8.240 nan 0.000 0.536 152 Y N 0.073 120.287 120.300 -0.144 0.000 3.021 152 Y HA -0.270 4.278 4.550 -0.003 0.000 0.469 152 Y C 0.977 176.496 175.900 -0.635 0.000 1.266 152 Y CA 1.203 59.124 58.100 -0.299 0.000 2.486 152 Y CB -1.796 36.425 38.460 -0.397 0.000 0.892 152 Y HN 0.763 nan 8.280 nan 0.000 0.506 153 S N 0.386 115.736 115.700 -0.583 0.000 2.592 153 S HA 0.508 4.976 4.470 -0.003 0.000 0.275 153 S C -0.345 174.054 174.600 -0.335 0.000 1.169 153 S CA -0.123 57.697 58.200 -0.633 0.000 0.958 153 S CB 1.218 63.575 63.200 -1.406 0.000 1.095 153 S HN 0.313 nan 8.310 nan 0.000 0.471 154 D N 3.072 123.376 120.400 -0.159 0.000 2.342 154 D HA 0.092 4.730 4.640 -0.003 0.000 0.221 154 D C 0.206 176.500 176.300 -0.010 0.000 1.101 154 D CA -0.353 53.604 54.000 -0.072 0.000 0.837 154 D CB -0.365 40.400 40.800 -0.058 0.000 0.938 154 D HN 0.390 nan 8.370 nan 0.000 0.508 155 F N 2.224 122.086 119.950 -0.147 0.000 2.543 155 F HA 0.170 4.695 4.527 -0.003 0.000 0.375 155 F C 0.390 176.174 175.800 -0.025 0.000 1.075 155 F CA -0.021 57.877 58.000 -0.169 0.000 1.225 155 F CB 0.504 39.337 39.000 -0.278 0.000 1.099 155 F HN -0.335 nan 8.300 nan 0.000 0.561 156 K N 6.006 126.115 120.400 -0.486 0.000 2.221 156 K HA 0.213 4.531 4.320 -0.003 0.000 0.258 156 K C -1.408 174.953 176.600 -0.399 0.000 0.944 156 K CA -0.526 55.661 56.287 -0.166 0.000 0.823 156 K CB 1.351 33.787 32.500 -0.108 0.000 1.113 156 K HN 0.579 nan 8.250 nan 0.000 0.431 157 W N 2.158 123.444 121.300 -0.024 0.000 2.438 157 W HA 0.408 5.067 4.660 -0.003 0.000 0.324 157 W C 0.718 177.379 176.519 0.237 0.000 1.119 157 W CA -0.431 56.972 57.345 0.098 0.000 1.221 157 W CB 0.933 30.466 29.460 0.123 0.000 1.253 157 W HN 0.192 nan 8.180 nan 0.000 0.555 158 R N 2.010 122.704 120.500 0.324 0.000 2.869 158 R HA 0.181 4.520 4.340 -0.003 0.000 0.263 158 R C 1.286 177.574 176.300 -0.020 0.000 1.066 158 R CA -0.805 55.283 56.100 -0.021 0.000 0.960 158 R CB 0.139 30.078 30.300 -0.603 0.000 1.221 158 R HN 0.851 nan 8.270 nan 0.000 0.474 159 W N 1.762 123.128 121.300 0.110 0.000 2.325 159 W HA -0.263 4.395 4.660 -0.003 0.000 0.299 159 W C 1.179 177.902 176.519 0.340 0.000 1.215 159 W CA 1.594 59.158 57.345 0.364 0.000 1.244 159 W CB -0.921 28.554 29.460 0.025 0.000 1.140 159 W HN 0.746 nan 8.180 nan 0.000 0.523 160 Y N -0.017 119.602 120.300 -1.136 0.000 2.632 160 Y HA 0.128 4.676 4.550 -0.003 0.000 0.301 160 Y C 1.757 177.335 175.900 -0.537 0.000 1.172 160 Y CA 1.371 58.772 58.100 -1.165 0.000 1.328 160 Y CB -1.714 35.779 38.460 -1.612 0.000 1.016 160 Y HN 0.056 nan 8.280 nan 0.000 0.529 161 H N -0.902 117.822 119.070 -0.577 0.000 2.548 161 H HA 0.202 4.756 4.556 -0.003 0.000 0.265 161 H C -0.639 174.420 175.328 -0.450 0.000 0.969 161 H CA -0.134 55.563 56.048 -0.585 0.000 1.155 161 H CB 0.094 29.391 29.762 -0.775 0.000 1.394 161 H HN 0.213 nan 8.280 nan 0.000 0.570 162 F N -0.555 119.580 119.950 0.309 0.000 2.556 162 F HA 0.209 4.735 4.527 -0.003 0.000 0.327 162 F C 0.792 176.698 175.800 0.177 0.000 1.059 162 F CA -1.117 57.048 58.000 0.275 0.000 0.953 162 F CB 1.457 40.655 39.000 0.329 0.000 1.227 162 F HN -0.117 nan 8.300 nan 0.000 0.478 163 D N 0.009 120.559 120.400 0.251 0.000 2.355 163 D HA 0.321 4.959 4.640 -0.003 0.000 0.206 163 D C 0.712 176.790 176.300 -0.369 0.000 1.010 163 D CA 0.752 54.784 54.000 0.054 0.000 0.875 163 D CB 0.970 41.927 40.800 0.261 0.000 0.966 163 D HN 0.671 nan 8.370 nan 0.000 0.512 164 G N -0.488 108.048 108.800 -0.438 0.000 2.342 164 G HA2 0.451 4.410 3.960 -0.003 0.000 0.297 164 G HA3 0.451 4.410 3.960 -0.003 0.000 0.297 164 G C -1.441 173.379 174.900 -0.134 0.000 1.313 164 G CA -0.112 44.608 45.100 -0.634 0.000 0.830 164 G HN 0.124 nan 8.290 nan 0.000 0.506 165 V N -3.351 116.592 119.914 0.049 0.000 3.202 165 V HA 0.858 4.977 4.120 -0.003 0.000 0.306 165 V C -0.641 175.550 176.094 0.162 0.000 1.283 165 V CA -0.042 62.433 62.300 0.292 0.000 1.065 165 V CB 2.157 34.218 31.823 0.397 0.000 1.079 165 V HN 0.977 nan 8.190 nan 0.000 0.448 166 D N -1.399 119.189 120.400 0.313 0.000 2.501 166 D HA 0.165 4.803 4.640 -0.003 0.000 0.224 166 D C -0.231 176.426 176.300 0.595 0.000 1.202 166 D CA 0.087 54.239 54.000 0.255 0.000 0.829 166 D CB 0.528 41.433 40.800 0.175 0.000 1.023 166 D HN 0.739 nan 8.370 nan 0.000 0.499 167 W N 1.694 123.243 121.300 0.415 0.000 3.036 167 W HA 0.293 4.952 4.660 -0.003 0.000 0.337 167 W C -1.877 174.767 176.519 0.208 0.000 1.055 167 W CA -0.681 56.865 57.345 0.335 0.000 1.248 167 W CB 1.841 31.459 29.460 0.263 0.000 1.335 167 W HN -0.244 nan 8.180 nan 0.000 0.446 168 D N 4.086 124.201 120.400 -0.475 0.000 2.396 168 D HA 0.047 4.685 4.640 -0.003 0.000 0.225 168 D C 0.962 176.821 176.300 -0.736 0.000 1.121 168 D CA 0.087 53.722 54.000 -0.607 0.000 0.853 168 D CB 1.693 42.124 40.800 -0.615 0.000 1.043 168 D HN 0.407 nan 8.370 nan 0.000 0.500 169 Q N 2.348 121.905 119.800 -0.404 0.000 2.291 169 Q HA -0.144 4.195 4.340 -0.003 0.000 0.206 169 Q C 1.526 177.389 176.000 -0.227 0.000 0.976 169 Q CA 1.731 57.441 55.803 -0.155 0.000 0.875 169 Q CB -0.024 28.725 28.738 0.018 0.000 0.927 169 Q HN 0.451 nan 8.270 nan 0.000 0.450 170 S N -1.580 113.941 115.700 -0.300 0.000 2.470 170 S HA 0.054 4.523 4.470 -0.003 0.000 0.225 170 S C 1.634 176.054 174.600 -0.300 0.000 1.006 170 S CA 0.421 58.475 58.200 -0.243 0.000 0.934 170 S CB 0.154 63.231 63.200 -0.205 0.000 0.778 170 S HN 0.424 nan 8.310 nan 0.000 0.517 171 R N -0.264 119.952 120.500 -0.473 0.000 2.350 171 R HA 0.312 4.651 4.340 -0.003 0.000 0.199 171 R C -0.090 175.611 176.300 -0.998 0.000 0.876 171 R CA 0.275 55.948 56.100 -0.712 0.000 1.062 171 R CB 0.100 29.937 30.300 -0.772 0.000 1.263 171 R HN 0.303 nan 8.270 nan 0.000 0.641 172 Q N 0.298 119.492 119.800 -1.010 0.000 2.470 172 Q HA -0.155 4.184 4.340 -0.003 0.000 0.290 172 Q C -1.364 174.277 176.000 -0.598 0.000 1.353 172 Q CA 0.253 55.402 55.803 -1.091 0.000 0.787 172 Q CB -1.453 27.029 28.738 -0.427 0.000 1.158 172 Q HN 0.107 nan 8.270 nan 0.000 0.426 173 F N 0.821 120.613 119.950 -0.263 0.000 2.385 173 F HA 0.333 4.858 4.527 -0.003 0.000 0.336 173 F C 1.313 177.199 175.800 0.143 0.000 1.100 173 F CA -0.447 57.553 58.000 0.000 0.000 1.116 173 F CB 0.888 39.909 39.000 0.034 0.000 1.166 173 F HN 0.032 nan 8.300 nan 0.000 0.511 174 Q N 0.390 120.432 119.800 0.403 0.000 2.249 174 Q HA 0.172 4.511 4.340 -0.003 0.000 0.226 174 Q C 0.276 176.395 176.000 0.198 0.000 0.983 174 Q CA -0.610 55.391 55.803 0.331 0.000 0.930 174 Q CB 0.563 29.449 28.738 0.248 0.000 1.193 174 Q HN 0.687 nan 8.270 nan 0.000 0.508 175 N N 0.418 119.201 118.700 0.138 0.000 2.735 175 N HA -0.165 4.573 4.740 -0.003 0.000 0.248 175 N C -1.612 173.894 175.510 -0.006 0.000 1.083 175 N CA 0.566 53.647 53.050 0.052 0.000 0.703 175 N CB -0.121 38.383 38.487 0.028 0.000 1.005 175 N HN 0.324 nan 8.380 nan 0.000 0.550 176 R N 0.271 120.760 120.500 -0.019 0.000 2.637 176 R HA 0.619 4.957 4.340 -0.003 0.000 0.291 176 R C -0.014 176.075 176.300 -0.352 0.000 0.963 176 R CA -0.672 55.284 56.100 -0.240 0.000 0.901 176 R CB 1.017 31.128 30.300 -0.316 0.000 1.160 176 R HN 0.261 nan 8.270 nan 0.000 0.457 177 I N 2.849 123.142 120.570 -0.461 0.000 2.466 177 I HA 0.346 4.514 4.170 -0.003 0.000 0.289 177 I C -0.965 174.915 176.117 -0.394 0.000 1.026 177 I CA -0.851 60.192 61.300 -0.429 0.000 1.078 177 I CB 1.667 39.486 38.000 -0.303 0.000 1.249 177 I HN 0.407 nan 8.210 nan 0.000 0.429 178 Y N 5.114 125.408 120.300 -0.010 0.000 2.328 178 Y HA 0.371 4.919 4.550 -0.003 0.000 0.337 178 Y C 0.149 176.086 175.900 0.063 0.000 0.966 178 Y CA -0.721 57.414 58.100 0.058 0.000 1.136 178 Y CB 1.500 40.009 38.460 0.081 0.000 1.170 178 Y HN 0.375 nan 8.280 nan 0.000 0.470 179 K N 4.013 124.500 120.400 0.144 0.000 2.258 179 K HA 0.310 4.628 4.320 -0.003 0.000 0.284 179 K C -1.031 175.623 176.600 0.091 0.000 1.051 179 K CA -0.512 55.666 56.287 -0.182 0.000 0.923 179 K CB 0.462 32.689 32.500 -0.454 0.000 1.046 179 K HN 0.419 nan 8.250 nan 0.000 0.474 180 F N 3.350 123.252 119.950 -0.080 0.000 2.471 180 F HA 0.213 4.739 4.527 -0.003 0.000 0.353 180 F C 1.267 177.075 175.800 0.013 0.000 1.113 180 F CA -0.476 57.549 58.000 0.040 0.000 1.262 180 F CB 0.434 39.592 39.000 0.264 0.000 1.146 180 F HN 0.393 nan 8.300 nan 0.000 0.578 181 R N 0.888 121.487 120.500 0.165 0.000 2.543 181 R HA 0.776 5.115 4.340 -0.003 0.000 0.268 181 R C 0.288 176.709 176.300 0.202 0.000 1.067 181 R CA -0.571 55.588 56.100 0.098 0.000 1.142 181 R CB 0.970 31.271 30.300 0.003 0.000 1.110 181 R HN 0.852 nan 8.270 nan 0.000 0.549 182 G N 0.496 109.403 108.800 0.178 0.000 2.353 182 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.308 182 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.308 182 G C -1.705 173.283 174.900 0.146 0.000 1.418 182 G CA -0.953 44.296 45.100 0.248 0.000 0.966 182 G HN 0.411 nan 8.290 nan 0.000 0.638 183 D N 0.386 120.850 120.400 0.107 0.000 2.417 183 D HA 0.417 5.056 4.640 -0.003 0.000 0.250 183 D C 1.435 177.758 176.300 0.038 0.000 1.166 183 D CA 1.778 55.807 54.000 0.050 0.000 0.881 183 D CB 1.122 41.935 40.800 0.021 0.000 1.164 183 D HN 1.805 nan 8.370 nan 0.000 0.467 184 G N 2.412 111.231 108.800 0.031 0.000 2.155 184 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.257 184 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.257 184 G C 0.352 175.282 174.900 0.050 0.000 0.983 184 G CA 0.067 45.184 45.100 0.028 0.000 0.676 184 G HN 0.371 nan 8.290 nan 0.000 0.528 185 K N 0.664 121.105 120.400 0.069 0.000 2.276 185 K HA 0.741 5.059 4.320 -0.003 0.000 0.285 185 K C 0.301 176.899 176.600 -0.003 0.000 1.062 185 K CA 0.678 57.011 56.287 0.077 0.000 0.918 185 K CB 1.280 33.870 32.500 0.151 0.000 1.055 185 K HN 1.042 nan 8.250 nan 0.000 0.477 186 A N 3.546 126.354 122.820 -0.020 0.000 2.612 186 A HA 0.456 4.774 4.320 -0.003 0.000 0.293 186 A C -1.575 176.018 177.584 0.015 0.000 1.075 186 A CA -0.949 51.045 52.037 -0.072 0.000 0.680 186 A CB 0.481 19.498 19.000 0.030 0.000 1.279 186 A HN 0.678 nan 8.150 nan 0.000 0.411 187 W N 1.470 122.853 121.300 0.138 0.000 2.170 187 W HA 0.252 4.911 4.660 -0.003 0.000 0.342 187 W C -0.105 176.525 176.519 0.185 0.000 1.294 187 W CA 0.041 57.484 57.345 0.164 0.000 1.246 187 W CB 0.501 30.061 29.460 0.168 0.000 1.156 187 W HN 0.567 nan 8.180 nan 0.000 0.572 188 D N 1.489 122.179 120.400 0.483 0.000 2.382 188 D HA 0.047 4.685 4.640 -0.003 0.000 0.240 188 D C -0.536 176.008 176.300 0.407 0.000 1.146 188 D CA 0.307 54.512 54.000 0.340 0.000 0.897 188 D CB 0.734 41.674 40.800 0.233 0.000 1.197 188 D HN 0.360 nan 8.370 nan 0.000 0.432 189 W N 1.350 122.702 121.300 0.087 0.000 3.138 189 W HA 0.184 4.843 4.660 -0.003 0.000 0.331 189 W C -0.837 175.684 176.519 0.003 0.000 1.166 189 W CA -0.705 56.655 57.345 0.025 0.000 1.212 189 W CB 1.617 31.109 29.460 0.054 0.000 1.399 189 W HN 0.346 nan 8.180 nan 0.000 0.514 190 E N 3.241 123.001 120.200 -0.732 0.000 2.283 190 E HA 0.421 4.769 4.350 -0.003 0.000 0.278 190 E C -0.655 175.180 176.600 -1.276 0.000 1.027 190 E CA -0.194 55.164 56.400 -1.736 0.000 0.843 190 E CB 1.440 30.188 29.700 -1.586 0.000 1.062 190 E HN 0.324 nan 8.360 nan 0.000 0.401 191 V N 0.605 119.874 119.914 -1.076 0.000 3.119 191 V HA 0.417 4.536 4.120 -0.003 0.000 0.311 191 V C -0.289 175.569 176.094 -0.393 0.000 1.259 191 V CA -1.199 60.683 62.300 -0.696 0.000 1.067 191 V CB 1.319 33.067 31.823 -0.125 0.000 1.123 191 V HN 0.774 nan 8.190 nan 0.000 0.463 192 D N 0.723 121.118 120.400 -0.010 0.000 2.472 192 D HA 0.223 4.862 4.640 -0.003 0.000 0.237 192 D C 1.136 177.587 176.300 0.251 0.000 1.141 192 D CA 1.017 55.133 54.000 0.194 0.000 0.875 192 D CB 1.308 42.172 40.800 0.105 0.000 1.192 192 D HN 0.916 nan 8.370 nan 0.000 0.450 193 S N 1.799 117.666 115.700 0.279 0.000 2.557 193 S HA 0.055 4.523 4.470 -0.003 0.000 0.223 193 S C 0.645 175.338 174.600 0.156 0.000 0.969 193 S CA -0.618 57.749 58.200 0.278 0.000 0.927 193 S CB -0.171 63.223 63.200 0.322 0.000 0.806 193 S HN 0.622 nan 8.310 nan 0.000 0.489 194 E N 2.263 122.554 120.200 0.151 0.000 2.452 194 E HA -0.008 4.340 4.350 -0.003 0.000 0.261 194 E C -0.215 176.278 176.600 -0.179 0.000 0.987 194 E CA 0.111 56.525 56.400 0.022 0.000 0.926 194 E CB 0.078 29.828 29.700 0.083 0.000 0.934 194 E HN 0.312 nan 8.360 nan 0.000 0.452 195 N N 2.743 121.327 118.700 -0.192 0.000 2.741 195 N HA -0.259 4.480 4.740 -0.003 0.000 0.250 195 N C 0.703 176.138 175.510 -0.125 0.000 1.115 195 N CA 1.083 54.000 53.050 -0.221 0.000 0.724 195 N CB -1.630 36.596 38.487 -0.434 0.000 1.090 195 N HN 0.879 nan 8.380 nan 0.000 0.558 196 G N 0.255 109.028 108.800 -0.045 0.000 2.990 196 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.225 196 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.225 196 G C -0.096 174.831 174.900 0.045 0.000 1.304 196 G CA 0.734 45.833 45.100 -0.002 0.000 0.816 196 G HN 0.769 nan 8.290 nan 0.000 0.528 197 N N -1.047 117.660 118.700 0.012 0.000 2.542 197 N HA 0.339 5.077 4.740 -0.003 0.000 0.288 197 N C -1.207 174.304 175.510 0.002 0.000 1.115 197 N CA -0.510 52.591 53.050 0.084 0.000 0.924 197 N CB 0.956 39.500 38.487 0.095 0.000 1.526 197 N HN 0.100 nan 8.380 nan 0.000 0.515 198 Y N 2.425 122.730 120.300 0.008 0.000 2.683 198 Y HA 0.184 4.732 4.550 -0.003 0.000 0.297 198 Y C 1.393 177.336 175.900 0.071 0.000 1.147 198 Y CA -0.675 57.440 58.100 0.026 0.000 1.274 198 Y CB -0.173 38.340 38.460 0.089 0.000 1.143 198 Y HN 0.623 nan 8.280 nan 0.000 0.527 199 D N -0.259 120.211 120.400 0.117 0.000 2.117 199 D HA -0.233 4.406 4.640 -0.003 0.000 0.197 199 D C 0.159 176.460 176.300 0.002 0.000 0.987 199 D CA 1.021 55.080 54.000 0.097 0.000 0.829 199 D CB -0.207 40.700 40.800 0.177 0.000 0.961 199 D HN 0.277 nan 8.370 nan 0.000 0.460 200 Y N 0.308 120.421 120.300 -0.312 0.000 2.336 200 Y HA 0.307 4.856 4.550 -0.003 0.000 0.335 200 Y C 0.548 176.361 175.900 -0.145 0.000 1.046 200 Y CA -0.462 57.480 58.100 -0.264 0.000 1.198 200 Y CB 0.989 39.128 38.460 -0.535 0.000 1.182 200 Y HN -0.057 nan 8.280 nan 0.000 0.502 201 L N 5.876 126.481 121.223 -1.030 0.000 2.614 201 L HA 0.455 4.793 4.340 -0.003 0.000 0.185 201 L C -0.375 176.008 176.870 -0.812 0.000 1.098 201 L CA 0.835 55.184 54.840 -0.817 0.000 0.852 201 L CB 0.277 41.781 42.059 -0.925 0.000 1.213 201 L HN 0.751 nan 8.230 nan 0.000 0.491 202 M N -4.845 114.174 119.600 -0.969 0.000 2.949 202 M HA 0.363 4.842 4.480 -0.003 0.000 0.270 202 M C -0.481 175.595 176.300 -0.374 0.000 1.221 202 M CA -0.843 54.104 55.300 -0.589 0.000 0.818 202 M CB 1.576 33.807 32.600 -0.615 0.000 1.635 202 M HN 0.075 nan 8.290 nan 0.000 0.492 203 Y N -0.571 119.671 120.300 -0.097 0.000 2.892 203 Y HA -0.198 4.350 4.550 -0.003 0.000 0.465 203 Y C 0.549 176.526 175.900 0.129 0.000 1.195 203 Y CA 1.247 59.348 58.100 0.002 0.000 2.512 203 Y CB -1.778 36.635 38.460 -0.078 0.000 1.230 203 Y HN 1.099 nan 8.280 nan 0.000 0.633 204 A N 1.245 124.212 122.820 0.246 0.000 2.252 204 A HA 0.481 4.799 4.320 -0.003 0.000 0.309 204 A C -0.822 176.857 177.584 0.158 0.000 1.285 204 A CA 0.088 52.105 52.037 -0.032 0.000 0.900 204 A CB 0.291 18.836 19.000 -0.757 0.000 1.157 204 A HN 0.436 nan 8.150 nan 0.000 0.536 205 D N 2.496 123.104 120.400 0.346 0.000 2.348 205 D HA 0.323 4.961 4.640 -0.003 0.000 0.253 205 D C 0.051 176.671 176.300 0.533 0.000 1.161 205 D CA 0.196 54.419 54.000 0.371 0.000 0.876 205 D CB 0.886 41.944 40.800 0.429 0.000 1.160 205 D HN 0.259 nan 8.370 nan 0.000 0.459 206 V N 4.022 124.155 119.914 0.364 0.000 2.585 206 V HA 0.003 4.122 4.120 -0.003 0.000 0.296 206 V C 0.474 176.658 176.094 0.149 0.000 1.035 206 V CA -0.039 62.391 62.300 0.217 0.000 1.084 206 V CB 1.165 32.975 31.823 -0.021 0.000 0.953 206 V HN 0.595 nan 8.190 nan 0.000 0.483 207 D N 5.340 125.814 120.400 0.124 0.000 2.393 207 D HA 0.160 4.798 4.640 -0.003 0.000 0.232 207 D C 0.787 177.121 176.300 0.057 0.000 1.192 207 D CA -0.377 53.705 54.000 0.136 0.000 0.882 207 D CB 0.961 41.873 40.800 0.186 0.000 1.038 207 D HN 0.317 nan 8.370 nan 0.000 0.499 208 M N 1.927 121.521 119.600 -0.010 0.000 2.686 208 M HA -0.022 4.456 4.480 -0.003 0.000 0.246 208 M C 0.653 176.975 176.300 0.036 0.000 1.096 208 M CA 0.477 55.702 55.300 -0.125 0.000 1.076 208 M CB -0.205 32.261 32.600 -0.223 0.000 1.504 208 M HN 0.321 nan 8.290 nan 0.000 0.524 209 D N -1.139 119.321 120.400 0.099 0.000 2.305 209 D HA -0.052 4.587 4.640 -0.003 0.000 0.206 209 D C 0.775 177.137 176.300 0.102 0.000 0.974 209 D CA 0.489 54.553 54.000 0.107 0.000 0.871 209 D CB -0.058 40.805 40.800 0.106 0.000 0.947 209 D HN 0.294 nan 8.370 nan 0.000 0.516 210 H N 1.657 120.754 119.070 0.046 0.000 3.026 210 H HA 0.037 4.591 4.556 -0.003 0.000 0.289 210 H C -1.616 173.740 175.328 0.047 0.000 1.022 210 H CA -1.250 54.829 56.048 0.052 0.000 1.477 210 H CB 1.668 31.475 29.762 0.075 0.000 1.510 210 H HN -0.133 nan 8.280 nan 0.000 0.535 211 P HA -0.090 nan 4.420 nan 0.000 0.218 211 P C 1.079 178.509 177.300 0.216 0.000 1.149 211 P CA 1.098 64.286 63.100 0.147 0.000 0.817 211 P CB 0.419 32.151 31.700 0.055 0.000 0.785 212 E N -0.700 119.758 120.200 0.431 0.000 2.106 212 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 212 E C 1.900 178.503 176.600 0.005 0.000 0.984 212 E CA 0.902 57.462 56.400 0.267 0.000 0.806 212 E CB -0.456 29.456 29.700 0.354 0.000 0.750 212 E HN 0.043 nan 8.360 nan 0.000 0.458 213 V N 0.530 120.429 119.914 -0.026 0.000 2.379 213 V HA -0.198 3.921 4.120 -0.003 0.000 0.245 213 V C 2.268 178.279 176.094 -0.139 0.000 1.044 213 V CA 1.096 63.223 62.300 -0.289 0.000 1.036 213 V CB -0.139 31.580 31.823 -0.173 0.000 0.664 213 V HN 0.132 nan 8.190 nan 0.000 0.453 214 V N 0.837 120.773 119.914 0.036 0.000 2.332 214 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 214 V C 2.330 178.510 176.094 0.142 0.000 1.055 214 V CA 2.207 64.631 62.300 0.207 0.000 1.038 214 V CB -0.837 31.134 31.823 0.247 0.000 0.651 214 V HN 0.575 nan 8.190 nan 0.000 0.450 215 N N -0.063 118.654 118.700 0.030 0.000 2.142 215 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 215 N C 1.922 177.394 175.510 -0.064 0.000 1.023 215 N CA 1.450 54.487 53.050 -0.022 0.000 0.852 215 N CB -0.307 38.178 38.487 -0.003 0.000 0.998 215 N HN 0.572 nan 8.380 nan 0.000 0.424 216 E N 1.366 121.434 120.200 -0.221 0.000 2.051 216 E HA -0.033 4.316 4.350 -0.003 0.000 0.192 216 E C 2.023 178.586 176.600 -0.061 0.000 0.991 216 E CA 0.919 57.093 56.400 -0.375 0.000 0.799 216 E CB -0.426 28.505 29.700 -1.282 0.000 0.748 216 E HN 0.307 nan 8.360 nan 0.000 0.449 217 L N -0.116 121.129 121.223 0.037 0.000 2.093 217 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 217 L C 2.775 180.016 176.870 0.619 0.000 1.085 217 L CA 1.240 56.274 54.840 0.324 0.000 0.755 217 L CB -0.364 41.884 42.059 0.314 0.000 0.904 217 L HN 0.091 nan 8.230 nan 0.000 0.435 218 R N 0.135 120.881 120.500 0.409 0.000 2.073 218 R HA -0.214 4.124 4.340 -0.003 0.000 0.234 218 R C 2.438 178.827 176.300 0.150 0.000 1.134 218 R CA 1.800 57.984 56.100 0.140 0.000 0.952 218 R CB -0.331 29.747 30.300 -0.370 0.000 0.850 218 R HN 0.249 nan 8.270 nan 0.000 0.433 219 R N 0.205 120.796 120.500 0.151 0.000 2.081 219 R HA -0.191 4.148 4.340 -0.003 0.000 0.235 219 R C 1.882 178.374 176.300 0.320 0.000 1.131 219 R CA 1.737 57.968 56.100 0.219 0.000 0.960 219 R CB -1.042 29.357 30.300 0.164 0.000 0.856 219 R HN 0.392 nan 8.270 nan 0.000 0.436 220 W N 1.031 122.457 121.300 0.209 0.000 2.342 220 W HA 0.052 4.711 4.660 -0.003 0.000 0.297 220 W C 1.920 178.621 176.519 0.304 0.000 1.213 220 W CA 2.234 59.678 57.345 0.165 0.000 1.251 220 W CB -0.730 28.634 29.460 -0.159 0.000 1.136 220 W HN 0.212 nan 8.180 nan 0.000 0.526 221 G N 0.070 108.952 108.800 0.138 0.000 2.422 221 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.218 221 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.218 221 G C 1.331 176.152 174.900 -0.133 0.000 1.146 221 G CA 1.115 46.166 45.100 -0.081 0.000 0.769 221 G HN 0.424 nan 8.290 nan 0.000 0.547 222 E N -0.681 119.504 120.200 -0.025 0.000 2.031 222 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 222 E C 2.048 178.652 176.600 0.008 0.000 0.994 222 E CA 0.929 57.325 56.400 -0.007 0.000 0.800 222 E CB -0.264 29.477 29.700 0.069 0.000 0.752 222 E HN 0.605 nan 8.360 nan 0.000 0.447 223 W N 0.658 121.899 121.300 -0.098 0.000 2.318 223 W HA -0.308 4.351 4.660 -0.003 0.000 0.313 223 W C 2.191 178.624 176.519 -0.143 0.000 1.221 223 W CA 1.930 59.235 57.345 -0.066 0.000 1.266 223 W CB -0.467 29.055 29.460 0.103 0.000 1.150 223 W HN 0.133 nan 8.180 nan 0.000 0.496 224 Y N 1.142 121.216 120.300 -0.377 0.000 2.145 224 Y HA -0.228 4.321 4.550 -0.003 0.000 0.286 224 Y C 2.633 178.331 175.900 -0.337 0.000 1.145 224 Y CA 2.763 60.572 58.100 -0.486 0.000 1.148 224 Y CB -0.990 36.976 38.460 -0.822 0.000 0.981 224 Y HN -0.149 nan 8.280 nan 0.000 0.507 225 T N 0.984 115.408 114.554 -0.217 0.000 2.684 225 T HA -0.202 4.147 4.350 -0.003 0.000 0.267 225 T C 1.631 176.151 174.700 -0.300 0.000 1.036 225 T CA 1.709 63.666 62.100 -0.237 0.000 1.148 225 T CB -0.328 68.476 68.868 -0.108 0.000 0.863 225 T HN 0.365 nan 8.240 nan 0.000 0.436 226 N N 0.757 119.282 118.700 -0.292 0.000 2.142 226 N HA -0.043 4.695 4.740 -0.003 0.000 0.186 226 N C 2.105 177.380 175.510 -0.391 0.000 1.023 226 N CA 1.274 54.150 53.050 -0.290 0.000 0.852 226 N CB -0.868 37.486 38.487 -0.222 0.000 0.998 226 N HN 0.347 nan 8.380 nan 0.000 0.424 227 T N 1.190 115.377 114.554 -0.611 0.000 2.867 227 T HA 0.060 4.409 4.350 -0.003 0.000 0.268 227 T C 1.743 176.152 174.700 -0.485 0.000 1.057 227 T CA 0.701 62.393 62.100 -0.680 0.000 1.136 227 T CB 0.045 68.199 68.868 -1.189 0.000 0.874 227 T HN 0.158 nan 8.240 nan 0.000 0.466 228 L N 0.502 121.439 121.223 -0.478 0.000 2.693 228 L HA 0.314 4.653 4.340 -0.003 0.000 0.235 228 L C 0.560 177.241 176.870 -0.315 0.000 1.127 228 L CA -0.205 54.394 54.840 -0.401 0.000 0.914 228 L CB -0.199 41.568 42.059 -0.487 0.000 1.193 228 L HN 0.192 nan 8.230 nan 0.000 0.502 229 N N 1.678 120.204 118.700 -0.290 0.000 2.696 229 N HA -0.200 4.538 4.740 -0.003 0.000 0.256 229 N C -0.487 174.895 175.510 -0.213 0.000 1.031 229 N CA 0.499 53.416 53.050 -0.221 0.000 0.730 229 N CB -1.189 37.195 38.487 -0.171 0.000 0.894 229 N HN 0.261 nan 8.380 nan 0.000 0.544 230 L N 0.049 121.119 121.223 -0.255 0.000 2.439 230 L HA 0.217 4.556 4.340 -0.003 0.000 0.261 230 L C 1.385 178.142 176.870 -0.187 0.000 1.153 230 L CA -0.427 54.274 54.840 -0.232 0.000 0.808 230 L CB 0.493 42.369 42.059 -0.305 0.000 1.126 230 L HN 0.169 nan 8.230 nan 0.000 0.460 231 D N 0.808 121.160 120.400 -0.081 0.000 2.379 231 D HA 0.233 4.871 4.640 -0.003 0.000 0.208 231 D C 0.587 176.900 176.300 0.022 0.000 1.065 231 D CA 0.406 54.408 54.000 0.004 0.000 0.848 231 D CB 1.441 42.301 40.800 0.100 0.000 0.949 231 D HN 0.720 nan 8.370 nan 0.000 0.509 232 G N -0.101 108.616 108.800 -0.138 0.000 2.321 232 G HA2 0.398 4.356 3.960 -0.003 0.000 0.296 232 G HA3 0.398 4.356 3.960 -0.003 0.000 0.296 232 G C -1.978 172.608 174.900 -0.524 0.000 1.287 232 G CA -0.874 43.971 45.100 -0.425 0.000 0.846 232 G HN -0.027 nan 8.290 nan 0.000 0.508 233 F N -0.485 119.459 119.950 -0.009 0.000 2.626 233 F HA 0.775 5.300 4.527 -0.003 0.000 0.311 233 F C 0.042 175.826 175.800 -0.026 0.000 1.088 233 F CA -1.013 57.056 58.000 0.115 0.000 0.949 233 F CB 2.355 41.471 39.000 0.193 0.000 1.322 233 F HN 0.423 nan 8.300 nan 0.000 0.461 234 R N 2.846 123.500 120.500 0.257 0.000 2.310 234 R HA 0.586 4.924 4.340 -0.003 0.000 0.324 234 R C -1.509 174.884 176.300 0.156 0.000 0.955 234 R CA -0.332 55.766 56.100 -0.002 0.000 0.830 234 R CB 0.701 30.675 30.300 -0.543 0.000 1.154 234 R HN 0.786 nan 8.270 nan 0.000 0.458 235 I N 3.627 124.260 120.570 0.104 0.000 2.304 235 I HA 0.121 4.290 4.170 -0.003 0.000 0.291 235 I C 0.327 176.514 176.117 0.117 0.000 1.018 235 I CA -0.662 60.681 61.300 0.072 0.000 1.260 235 I CB 1.313 39.295 38.000 -0.030 0.000 1.390 235 I HN 0.473 nan 8.210 nan 0.000 0.475 236 D N 5.403 125.897 120.400 0.156 0.000 2.341 236 D HA 0.420 5.058 4.640 -0.003 0.000 0.245 236 D C 0.700 177.047 176.300 0.078 0.000 1.106 236 D CA 0.411 54.515 54.000 0.173 0.000 0.905 236 D CB 1.032 42.002 40.800 0.283 0.000 1.202 236 D HN 0.778 nan 8.370 nan 0.000 0.426 237 A N 2.176 125.032 122.820 0.059 0.000 2.791 237 A HA -0.178 4.141 4.320 -0.003 0.000 0.292 237 A C 1.456 179.022 177.584 -0.029 0.000 1.487 237 A CA 1.051 53.132 52.037 0.072 0.000 0.760 237 A CB -2.416 16.672 19.000 0.146 0.000 1.031 237 A HN 1.062 nan 8.150 nan 0.000 0.503 238 V N -1.820 118.017 119.914 -0.128 0.000 2.970 238 V HA -0.166 3.952 4.120 -0.003 0.000 0.260 238 V C 2.020 177.957 176.094 -0.260 0.000 1.100 238 V CA 2.216 64.442 62.300 -0.123 0.000 1.122 238 V CB -0.793 30.959 31.823 -0.119 0.000 0.721 238 V HN 0.911 nan 8.190 nan 0.000 0.483 239 K N -0.428 119.539 120.400 -0.721 0.000 2.504 239 K HA -0.058 4.260 4.320 -0.003 0.000 0.195 239 K C 1.479 177.711 176.600 -0.614 0.000 1.036 239 K CA 1.485 57.244 56.287 -0.881 0.000 0.984 239 K CB -0.423 31.154 32.500 -1.538 0.000 0.788 239 K HN 0.623 nan 8.250 nan 0.000 0.488 240 H N 0.065 119.035 119.070 -0.167 0.000 2.672 240 H HA 0.348 4.902 4.556 -0.003 0.000 0.277 240 H C -0.138 175.173 175.328 -0.029 0.000 1.074 240 H CA -0.228 55.739 56.048 -0.135 0.000 1.173 240 H CB 0.462 30.084 29.762 -0.233 0.000 1.558 240 H HN 0.107 nan 8.280 nan 0.000 0.539 241 I N 1.587 122.221 120.570 0.106 0.000 2.465 241 I HA 0.121 4.290 4.170 -0.003 0.000 0.291 241 I C 0.381 176.625 176.117 0.211 0.000 1.014 241 I CA -0.938 60.439 61.300 0.129 0.000 1.093 241 I CB 2.588 40.669 38.000 0.134 0.000 1.267 241 I HN -0.183 nan 8.210 nan 0.000 0.431 242 K N 4.753 125.238 120.400 0.142 0.000 2.477 242 K HA -0.134 4.184 4.320 -0.003 0.000 0.275 242 K C 0.247 177.022 176.600 0.292 0.000 1.054 242 K CA 0.491 56.848 56.287 0.117 0.000 1.135 242 K CB 0.340 32.926 32.500 0.143 0.000 0.854 242 K HN 0.449 nan 8.250 nan 0.000 0.484 243 Y N 1.650 122.000 120.300 0.083 0.000 2.274 243 Y HA -0.206 4.343 4.550 -0.003 0.000 0.290 243 Y C 2.555 178.489 175.900 0.057 0.000 1.145 243 Y CA 1.458 59.617 58.100 0.099 0.000 1.203 243 Y CB -0.780 37.672 38.460 -0.012 0.000 0.984 243 Y HN 0.759 nan 8.280 nan 0.000 0.533 244 S N -0.673 115.153 115.700 0.211 0.000 2.453 244 S HA -0.166 4.302 4.470 -0.003 0.000 0.231 244 S C 1.945 176.645 174.600 0.167 0.000 1.005 244 S CA 0.479 58.762 58.200 0.138 0.000 0.949 244 S CB -1.173 62.087 63.200 0.100 0.000 0.774 244 S HN 0.354 nan 8.310 nan 0.000 0.510 245 F N 3.165 123.182 119.950 0.112 0.000 2.102 245 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 245 F C 2.343 178.238 175.800 0.157 0.000 1.105 245 F CA 1.935 60.007 58.000 0.119 0.000 1.239 245 F CB -1.019 38.032 39.000 0.086 0.000 0.991 245 F HN 0.165 nan 8.300 nan 0.000 0.474 246 T N 1.054 115.675 114.554 0.111 0.000 2.746 246 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 246 T C 2.111 176.814 174.700 0.004 0.000 1.039 246 T CA 1.495 63.602 62.100 0.012 0.000 1.142 246 T CB -0.379 68.617 68.868 0.212 0.000 0.866 246 T HN 0.265 nan 8.240 nan 0.000 0.444 247 R N 0.958 121.483 120.500 0.042 0.000 2.083 247 R HA -0.152 4.186 4.340 -0.003 0.000 0.237 247 R C 1.662 177.965 176.300 0.005 0.000 1.137 247 R CA 2.015 58.134 56.100 0.032 0.000 0.951 247 R CB -0.236 30.066 30.300 0.003 0.000 0.851 247 R HN 0.284 nan 8.270 nan 0.000 0.434 248 D N -1.002 119.382 120.400 -0.026 0.000 2.249 248 D HA -0.128 4.510 4.640 -0.003 0.000 0.205 248 D C 1.379 177.645 176.300 -0.057 0.000 0.962 248 D CA 0.627 54.609 54.000 -0.030 0.000 0.860 248 D CB -0.369 40.428 40.800 -0.005 0.000 0.955 248 D HN 0.368 nan 8.370 nan 0.000 0.505 249 W N 1.278 122.331 121.300 -0.413 0.000 2.355 249 W HA -0.178 4.480 4.660 -0.003 0.000 0.309 249 W C 1.928 178.342 176.519 -0.174 0.000 1.206 249 W CA 0.881 57.972 57.345 -0.423 0.000 1.284 249 W CB -0.381 28.561 29.460 -0.864 0.000 1.145 249 W HN -0.083 nan 8.180 nan 0.000 0.502 250 L N 0.519 121.747 121.223 0.008 0.000 2.046 250 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 250 L C 2.500 179.283 176.870 -0.145 0.000 1.077 250 L CA 2.599 57.382 54.840 -0.094 0.000 0.747 250 L CB -1.335 40.739 42.059 0.026 0.000 0.896 250 L HN -0.061 nan 8.230 nan 0.000 0.432 251 T N -2.207 112.301 114.554 -0.077 0.000 2.746 251 T HA -0.255 4.094 4.350 -0.003 0.000 0.267 251 T C 1.772 176.409 174.700 -0.104 0.000 1.039 251 T CA 1.624 63.685 62.100 -0.064 0.000 1.142 251 T CB -0.393 68.462 68.868 -0.021 0.000 0.866 251 T HN 0.554 nan 8.240 nan 0.000 0.444 252 H N 0.813 119.766 119.070 -0.194 0.000 2.319 252 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 252 H C 2.032 177.205 175.328 -0.259 0.000 1.092 252 H CA 1.748 57.671 56.048 -0.209 0.000 1.302 252 H CB -0.534 29.095 29.762 -0.221 0.000 1.373 252 H HN 0.122 nan 8.280 nan 0.000 0.497 253 V N 0.856 120.510 119.914 -0.433 0.000 2.307 253 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 253 V C 2.522 178.437 176.094 -0.298 0.000 1.045 253 V CA 2.250 64.288 62.300 -0.436 0.000 1.024 253 V CB -0.473 30.995 31.823 -0.591 0.000 0.651 253 V HN 0.423 nan 8.190 nan 0.000 0.449 254 R N 0.304 120.670 120.500 -0.224 0.000 2.096 254 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 254 R C 2.111 178.310 176.300 -0.168 0.000 1.127 254 R CA 1.962 57.968 56.100 -0.157 0.000 0.968 254 R CB -0.477 29.761 30.300 -0.103 0.000 0.861 254 R HN 0.661 nan 8.270 nan 0.000 0.440 255 N N 0.216 118.794 118.700 -0.204 0.000 2.171 255 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 255 N C 1.773 177.153 175.510 -0.216 0.000 1.021 255 N CA 0.751 53.692 53.050 -0.182 0.000 0.854 255 N CB -0.053 38.337 38.487 -0.162 0.000 0.994 255 N HN 0.202 nan 8.380 nan 0.000 0.426 256 A N 0.711 123.328 122.820 -0.338 0.000 1.969 256 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 256 A C 2.252 179.724 177.584 -0.187 0.000 1.169 256 A CA 1.850 53.707 52.037 -0.301 0.000 0.635 256 A CB -0.697 18.034 19.000 -0.448 0.000 0.810 256 A HN 0.453 nan 8.150 nan 0.000 0.445 257 T N -5.207 109.238 114.554 -0.181 0.000 3.044 257 T HA 0.397 4.745 4.350 -0.003 0.000 0.250 257 T C 1.512 176.144 174.700 -0.114 0.000 1.081 257 T CA 1.096 63.113 62.100 -0.137 0.000 1.040 257 T CB 0.116 68.899 68.868 -0.143 0.000 0.962 257 T HN 1.603 nan 8.240 nan 0.000 0.506 258 G N 1.752 110.484 108.800 -0.112 0.000 2.175 258 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.265 258 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.265 258 G C 0.027 174.879 174.900 -0.080 0.000 0.979 258 G CA 0.594 45.642 45.100 -0.087 0.000 0.663 258 G HN 0.664 nan 8.290 nan 0.000 0.533 259 K N 0.087 120.430 120.400 -0.094 0.000 2.118 259 K HA 0.420 4.739 4.320 -0.003 0.000 0.264 259 K C 1.346 177.902 176.600 -0.073 0.000 1.000 259 K CA -0.293 55.943 56.287 -0.086 0.000 0.929 259 K CB 0.937 33.369 32.500 -0.112 0.000 1.021 259 K HN 0.278 nan 8.250 nan 0.000 0.463 260 E N 1.483 121.654 120.200 -0.047 0.000 2.070 260 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 260 E C -0.188 176.390 176.600 -0.038 0.000 1.004 260 E CA 0.888 57.275 56.400 -0.022 0.000 0.805 260 E CB -0.051 29.659 29.700 0.017 0.000 0.744 260 E HN 0.412 nan 8.360 nan 0.000 0.451 261 M N -0.113 119.442 119.600 -0.074 0.000 3.241 261 M HA -0.197 4.281 4.480 -0.003 0.000 0.169 261 M C -0.376 175.871 176.300 -0.089 0.000 1.333 261 M CA 0.521 55.722 55.300 -0.165 0.000 0.838 261 M CB -2.206 30.270 32.600 -0.206 0.000 1.258 261 M HN 0.118 nan 8.290 nan 0.000 0.656 262 F N 1.656 121.504 119.950 -0.169 0.000 2.607 262 F HA 0.381 4.906 4.527 -0.003 0.000 0.374 262 F C 0.534 176.179 175.800 -0.257 0.000 1.104 262 F CA 0.604 58.494 58.000 -0.182 0.000 1.296 262 F CB 0.526 39.404 39.000 -0.203 0.000 1.085 262 F HN 0.596 nan 8.300 nan 0.000 0.584 263 A N 5.974 128.135 122.820 -1.098 0.000 2.449 263 A HA 0.697 5.015 4.320 -0.003 0.000 0.302 263 A C -1.664 175.418 177.584 -0.837 0.000 1.048 263 A CA -0.608 51.034 52.037 -0.659 0.000 0.708 263 A CB 1.758 20.646 19.000 -0.186 0.000 1.274 263 A HN 1.053 nan 8.150 nan 0.000 0.410 264 V N 1.630 121.270 119.914 -0.457 0.000 2.577 264 V HA 0.776 4.894 4.120 -0.003 0.000 0.303 264 V C 0.040 176.046 176.094 -0.146 0.000 1.042 264 V CA 0.056 62.139 62.300 -0.363 0.000 0.872 264 V CB 1.360 32.861 31.823 -0.538 0.000 0.998 264 V HN 1.783 nan 8.190 nan 0.000 0.423 265 A N 4.892 127.742 122.820 0.051 0.000 2.306 265 A HA 0.640 4.959 4.320 -0.003 0.000 0.314 265 A C 0.018 177.736 177.584 0.222 0.000 1.164 265 A CA -0.507 51.620 52.037 0.149 0.000 0.822 265 A CB 0.871 20.047 19.000 0.293 0.000 1.130 265 A HN 0.900 nan 8.150 nan 0.000 0.496 266 E N 2.333 122.698 120.200 0.275 0.000 1.963 266 E HA 0.230 4.578 4.350 -0.003 0.000 0.274 266 E C -1.819 174.874 176.600 0.155 0.000 1.061 266 E CA -0.161 56.440 56.400 0.334 0.000 0.847 266 E CB 0.249 30.090 29.700 0.235 0.000 1.083 266 E HN 0.440 nan 8.360 nan 0.000 0.402 267 F N 6.647 126.582 119.950 -0.026 0.000 2.311 267 F HA 0.214 4.739 4.527 -0.003 0.000 0.371 267 F C -0.864 174.922 175.800 -0.024 0.000 1.083 267 F CA -1.105 56.787 58.000 -0.180 0.000 1.113 267 F CB 0.465 39.191 39.000 -0.458 0.000 1.349 267 F HN 0.509 nan 8.300 nan 0.000 0.470 268 W N 8.917 130.187 121.300 -0.051 0.000 2.247 268 W HA 0.349 5.008 4.660 -0.003 0.000 0.394 268 W C -1.064 175.532 176.519 0.129 0.000 0.939 268 W CA -0.498 56.889 57.345 0.070 0.000 1.548 268 W CB 0.457 29.908 29.460 -0.015 0.000 1.610 268 W HN 0.496 nan 8.180 nan 0.000 0.336 269 K N 3.799 124.266 120.400 0.111 0.000 2.535 269 K HA 0.079 4.398 4.320 -0.003 0.000 0.251 269 K C -0.247 176.351 176.600 -0.003 0.000 0.942 269 K CA -0.568 55.804 56.287 0.141 0.000 0.798 269 K CB 1.065 33.768 32.500 0.339 0.000 1.267 269 K HN 0.036 nan 8.250 nan 0.000 0.434 270 N N 3.290 121.952 118.700 -0.064 0.000 3.178 270 N HA 0.035 4.773 4.740 -0.003 0.000 0.300 270 N C -1.659 173.825 175.510 -0.043 0.000 1.242 270 N CA 0.196 53.185 53.050 -0.102 0.000 1.192 270 N CB 0.116 38.380 38.487 -0.371 0.000 1.463 270 N HN 0.536 nan 8.380 nan 0.000 0.539 271 D N 1.873 122.270 120.400 -0.005 0.000 2.333 271 D HA -0.011 4.628 4.640 -0.003 0.000 0.225 271 D C 0.561 176.851 176.300 -0.016 0.000 1.345 271 D CA -0.555 53.449 54.000 0.007 0.000 0.971 271 D CB 0.471 41.294 40.800 0.040 0.000 1.451 271 D HN 0.125 nan 8.370 nan 0.000 0.561 272 L N 4.055 125.274 121.223 -0.008 0.000 2.083 272 L HA 0.158 4.496 4.340 -0.003 0.000 0.209 272 L C 2.098 178.951 176.870 -0.028 0.000 1.083 272 L CA 2.751 57.586 54.840 -0.009 0.000 0.752 272 L CB -0.569 41.507 42.059 0.028 0.000 0.899 272 L HN 0.562 nan 8.230 nan 0.000 0.433 273 G N -1.102 107.694 108.800 -0.008 0.000 2.442 273 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.219 273 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.219 273 G C 1.579 176.449 174.900 -0.051 0.000 1.141 273 G CA 0.817 45.914 45.100 -0.006 0.000 0.763 273 G HN 0.640 nan 8.290 nan 0.000 0.554 274 A N 0.317 123.097 122.820 -0.066 0.000 1.929 274 A HA 0.200 4.519 4.320 -0.003 0.000 0.216 274 A C 2.419 179.719 177.584 -0.473 0.000 1.176 274 A CA 1.056 53.020 52.037 -0.122 0.000 0.628 274 A CB -0.305 18.718 19.000 0.040 0.000 0.816 274 A HN 0.347 nan 8.150 nan 0.000 0.444 275 L N -0.727 120.195 121.223 -0.502 0.000 2.056 275 L HA -0.182 4.157 4.340 -0.003 0.000 0.207 275 L C 2.570 179.150 176.870 -0.484 0.000 1.078 275 L CA 1.588 56.038 54.840 -0.650 0.000 0.749 275 L CB -0.522 41.318 42.059 -0.365 0.000 0.901 275 L HN 0.435 nan 8.230 nan 0.000 0.433 276 E N -0.112 119.907 120.200 -0.302 0.000 2.110 276 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 276 E C 1.821 178.223 176.600 -0.329 0.000 0.988 276 E CA 1.353 57.582 56.400 -0.285 0.000 0.804 276 E CB -0.139 29.536 29.700 -0.042 0.000 0.745 276 E HN 0.410 nan 8.360 nan 0.000 0.458 277 N N 0.178 118.737 118.700 -0.235 0.000 2.142 277 N HA -0.225 4.513 4.740 -0.003 0.000 0.186 277 N C 1.708 177.046 175.510 -0.286 0.000 1.023 277 N CA 1.076 54.027 53.050 -0.165 0.000 0.852 277 N CB -0.225 38.244 38.487 -0.030 0.000 0.998 277 N HN 0.180 nan 8.380 nan 0.000 0.424 278 Y N 0.730 120.679 120.300 -0.585 0.000 2.145 278 Y HA -0.041 4.507 4.550 -0.003 0.000 0.286 278 Y C 1.879 177.314 175.900 -0.776 0.000 1.145 278 Y CA 1.477 59.093 58.100 -0.807 0.000 1.148 278 Y CB -0.420 37.435 38.460 -1.008 0.000 0.981 278 Y HN 0.103 nan 8.280 nan 0.000 0.507 279 L N 0.216 120.869 121.223 -0.950 0.000 2.012 279 L HA -0.293 4.045 4.340 -0.003 0.000 0.210 279 L C 2.326 178.299 176.870 -1.495 0.000 1.073 279 L CA 1.537 55.483 54.840 -1.490 0.000 0.748 279 L CB -0.788 40.008 42.059 -2.105 0.000 0.891 279 L HN 0.259 nan 8.230 nan 0.000 0.431 280 N N 0.137 118.269 118.700 -0.945 0.000 2.036 280 N HA -0.187 4.551 4.740 -0.003 0.000 0.195 280 N C 1.709 177.029 175.510 -0.315 0.000 1.037 280 N CA 1.296 54.125 53.050 -0.369 0.000 0.855 280 N CB -0.239 38.191 38.487 -0.095 0.000 1.033 280 N HN 0.247 nan 8.380 nan 0.000 0.423 281 K N 0.297 120.493 120.400 -0.341 0.000 2.365 281 K HA 0.025 4.343 4.320 -0.003 0.000 0.199 281 K C 1.428 177.857 176.600 -0.284 0.000 1.045 281 K CA 0.849 57.012 56.287 -0.207 0.000 0.962 281 K CB -0.364 32.117 32.500 -0.031 0.000 0.759 281 K HN 0.451 nan 8.250 nan 0.000 0.469 282 T N -1.990 112.237 114.554 -0.546 0.000 3.105 282 T HA 0.071 4.419 4.350 -0.003 0.000 0.253 282 T C 0.490 174.993 174.700 -0.329 0.000 1.047 282 T CA -0.268 61.556 62.100 -0.460 0.000 0.944 282 T CB -0.423 68.016 68.868 -0.715 0.000 1.016 282 T HN 0.316 nan 8.240 nan 0.000 0.544 283 N N 0.695 119.219 118.700 -0.294 0.000 2.747 283 N HA -0.220 4.518 4.740 -0.003 0.000 0.249 283 N C -0.791 174.727 175.510 0.014 0.000 1.107 283 N CA 0.614 53.626 53.050 -0.064 0.000 0.707 283 N CB -1.535 36.946 38.487 -0.010 0.000 1.054 283 N HN 0.714 nan 8.380 nan 0.000 0.555 284 W N -1.594 119.528 121.300 -0.296 0.000 4.650 284 W HA -0.257 4.401 4.660 -0.003 0.000 0.335 284 W C 1.165 177.624 176.519 -0.100 0.000 1.222 284 W CA 0.934 58.077 57.345 -0.337 0.000 0.807 284 W CB -2.449 26.787 29.460 -0.374 0.000 2.290 284 W HN 0.558 nan 8.180 nan 0.000 1.514 285 N N 0.790 119.495 118.700 0.008 0.000 2.398 285 N HA -0.076 4.662 4.740 -0.003 0.000 0.188 285 N C 0.536 176.151 175.510 0.176 0.000 1.122 285 N CA 1.677 54.798 53.050 0.118 0.000 0.866 285 N CB -0.329 38.217 38.487 0.099 0.000 0.970 285 N HN 0.533 nan 8.380 nan 0.000 0.462 286 H N -4.299 114.770 119.070 -0.001 0.000 2.902 286 H HA 0.508 5.062 4.556 -0.003 0.000 0.297 286 H C -1.497 173.835 175.328 0.006 0.000 1.406 286 H CA -0.812 55.185 56.048 -0.084 0.000 1.134 286 H CB 0.294 29.965 29.762 -0.151 0.000 1.833 286 H HN -0.116 nan 8.280 nan 0.000 0.527 287 S N 0.076 115.751 115.700 -0.041 0.000 2.681 287 S HA 0.589 5.057 4.470 -0.003 0.000 0.299 287 S C 0.051 174.626 174.600 -0.042 0.000 1.113 287 S CA -0.282 57.914 58.200 -0.007 0.000 1.013 287 S CB 1.680 64.889 63.200 0.016 0.000 1.076 287 S HN 0.615 nan 8.310 nan 0.000 0.534 288 V N -0.278 119.618 119.914 -0.030 0.000 2.815 288 V HA 0.689 4.807 4.120 -0.003 0.000 0.314 288 V C -0.847 175.225 176.094 -0.037 0.000 1.064 288 V CA -1.052 61.231 62.300 -0.029 0.000 0.952 288 V CB 0.695 32.504 31.823 -0.023 0.000 1.020 288 V HN 0.669 nan 8.190 nan 0.000 0.439 289 F N 1.417 121.420 119.950 0.089 0.000 2.529 289 F HA 0.251 4.776 4.527 -0.003 0.000 0.365 289 F C 1.121 177.041 175.800 0.200 0.000 1.102 289 F CA 0.301 58.392 58.000 0.151 0.000 1.271 289 F CB 0.321 39.339 39.000 0.030 0.000 1.120 289 F HN 0.666 nan 8.300 nan 0.000 0.579 290 D N 3.639 124.325 120.400 0.477 0.000 2.551 290 D HA 0.092 4.731 4.640 -0.003 0.000 0.223 290 D C 1.049 177.465 176.300 0.193 0.000 1.144 290 D CA 0.182 54.331 54.000 0.248 0.000 1.025 290 D CB 0.388 41.282 40.800 0.156 0.000 1.085 290 D HN 0.293 nan 8.370 nan 0.000 0.506 291 V N 4.424 124.418 119.914 0.134 0.000 2.343 291 V HA -0.147 3.971 4.120 -0.003 0.000 0.247 291 V C -0.686 175.408 176.094 0.001 0.000 1.051 291 V CA 1.334 63.580 62.300 -0.089 0.000 1.036 291 V CB -1.047 30.515 31.823 -0.434 0.000 0.654 291 V HN 0.427 nan 8.190 nan 0.000 0.451 292 P HA -0.188 nan 4.420 nan 0.000 0.216 292 P C 1.925 179.253 177.300 0.048 0.000 1.153 292 P CA 1.326 64.471 63.100 0.076 0.000 0.858 292 P CB -0.101 31.624 31.700 0.042 0.000 0.789 293 L N -1.123 120.091 121.223 -0.014 0.000 2.131 293 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 293 L C 2.397 179.168 176.870 -0.164 0.000 1.092 293 L CA 1.946 56.748 54.840 -0.063 0.000 0.759 293 L CB -1.546 40.466 42.059 -0.078 0.000 0.903 293 L HN 0.032 nan 8.230 nan 0.000 0.435 294 H N -1.790 117.055 119.070 -0.375 0.000 2.353 294 H HA -0.223 4.332 4.556 -0.003 0.000 0.300 294 H C 1.854 176.991 175.328 -0.319 0.000 1.090 294 H CA 2.401 58.103 56.048 -0.578 0.000 1.327 294 H CB -0.408 28.777 29.762 -0.961 0.000 1.383 294 H HN 0.436 nan 8.280 nan 0.000 0.508 295 Y N 0.267 120.376 120.300 -0.319 0.000 2.263 295 Y HA -0.120 4.428 4.550 -0.003 0.000 0.292 295 Y C 2.340 178.158 175.900 -0.136 0.000 1.130 295 Y CA 1.195 59.182 58.100 -0.188 0.000 1.179 295 Y CB -0.301 38.151 38.460 -0.013 0.000 0.998 295 Y HN 0.307 nan 8.280 nan 0.000 0.532 296 N N 0.086 118.797 118.700 0.018 0.000 2.104 296 N HA -0.173 4.565 4.740 -0.003 0.000 0.190 296 N C 1.786 177.121 175.510 -0.292 0.000 1.024 296 N CA 1.366 54.392 53.050 -0.040 0.000 0.853 296 N CB -0.600 37.915 38.487 0.045 0.000 1.008 296 N HN 0.315 nan 8.380 nan 0.000 0.424 297 L N -0.893 120.168 121.223 -0.269 0.000 2.072 297 L HA -0.135 4.204 4.340 -0.003 0.000 0.205 297 L C 2.231 178.831 176.870 -0.449 0.000 1.079 297 L CA 0.891 55.555 54.840 -0.294 0.000 0.752 297 L CB -0.513 41.437 42.059 -0.182 0.000 0.906 297 L HN 0.161 nan 8.230 nan 0.000 0.436 298 Y N 1.404 121.390 120.300 -0.525 0.000 2.145 298 Y HA -0.240 4.309 4.550 -0.003 0.000 0.286 298 Y C 2.491 178.181 175.900 -0.350 0.000 1.145 298 Y CA 1.567 59.399 58.100 -0.446 0.000 1.148 298 Y CB -0.392 37.772 38.460 -0.493 0.000 0.981 298 Y HN 0.185 nan 8.280 nan 0.000 0.507 299 N N 0.621 119.045 118.700 -0.460 0.000 2.120 299 N HA -0.162 4.576 4.740 -0.003 0.000 0.188 299 N C 2.056 177.256 175.510 -0.518 0.000 1.024 299 N CA 1.500 54.288 53.050 -0.437 0.000 0.852 299 N CB -0.779 37.665 38.487 -0.072 0.000 1.003 299 N HN 0.523 nan 8.380 nan 0.000 0.424 300 A N 1.121 123.387 122.820 -0.923 0.000 1.908 300 A HA -0.175 4.144 4.320 -0.003 0.000 0.218 300 A C 2.404 179.373 177.584 -1.025 0.000 1.181 300 A CA 2.298 53.614 52.037 -1.202 0.000 0.627 300 A CB -0.863 17.210 19.000 -1.545 0.000 0.818 300 A HN 0.483 nan 8.150 nan 0.000 0.445 301 S N -0.498 114.436 115.700 -1.277 0.000 2.474 301 S HA -0.063 4.406 4.470 -0.003 0.000 0.235 301 S C 1.308 175.756 174.600 -0.252 0.000 0.997 301 S CA 1.126 58.702 58.200 -1.041 0.000 0.949 301 S CB -0.435 62.287 63.200 -0.795 0.000 0.766 301 S HN 0.585 nan 8.310 nan 0.000 0.517 302 N N 0.669 119.184 118.700 -0.308 0.000 2.280 302 N HA 0.245 4.984 4.740 -0.003 0.000 0.192 302 N C 0.272 175.758 175.510 -0.040 0.000 1.109 302 N CA 0.209 53.172 53.050 -0.144 0.000 0.855 302 N CB 0.449 38.743 38.487 -0.322 0.000 0.974 302 N HN 0.350 nan 8.380 nan 0.000 0.482 303 S N -0.499 115.200 115.700 -0.003 0.000 2.577 303 S HA 0.161 4.629 4.470 -0.003 0.000 0.219 303 S C 1.279 175.949 174.600 0.116 0.000 0.962 303 S CA 0.123 58.365 58.200 0.070 0.000 0.921 303 S CB 0.376 63.660 63.200 0.140 0.000 0.789 303 S HN 0.513 nan 8.310 nan 0.000 0.497 304 G N 1.231 110.116 108.800 0.143 0.000 2.258 304 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.274 304 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.274 304 G C 0.947 175.876 174.900 0.049 0.000 1.021 304 G CA 0.414 45.539 45.100 0.041 0.000 0.798 304 G HN 1.271 nan 8.290 nan 0.000 0.507 305 G N -1.329 107.586 108.800 0.191 0.000 2.213 305 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.226 305 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.226 305 G C 0.739 175.773 174.900 0.222 0.000 0.992 305 G CA 0.717 45.946 45.100 0.215 0.000 0.632 305 G HN 0.758 nan 8.290 nan 0.000 0.511 306 N N -0.206 118.605 118.700 0.185 0.000 2.322 306 N HA 0.191 4.930 4.740 -0.003 0.000 0.194 306 N C 0.295 175.911 175.510 0.175 0.000 1.126 306 N CA -0.159 52.983 53.050 0.154 0.000 0.845 306 N CB -0.068 38.472 38.487 0.088 0.000 0.976 306 N HN 0.578 nan 8.380 nan 0.000 0.475 307 Y N 1.306 121.662 120.300 0.094 0.000 2.336 307 Y HA 0.052 4.600 4.550 -0.003 0.000 0.331 307 Y C 0.429 176.401 175.900 0.120 0.000 1.211 307 Y CA -0.392 57.752 58.100 0.075 0.000 1.346 307 Y CB 0.594 39.080 38.460 0.044 0.000 1.271 307 Y HN -0.077 nan 8.280 nan 0.000 0.538 308 D N 5.792 126.090 120.400 -0.169 0.000 2.393 308 D HA 0.046 4.684 4.640 -0.003 0.000 0.232 308 D C 0.757 177.177 176.300 0.201 0.000 1.192 308 D CA -0.024 53.990 54.000 0.023 0.000 0.882 308 D CB 0.590 41.340 40.800 -0.084 0.000 1.038 308 D HN 0.614 nan 8.370 nan 0.000 0.499 309 M N 2.695 122.493 119.600 0.330 0.000 2.279 309 M HA -0.112 4.366 4.480 -0.003 0.000 0.264 309 M C 1.917 178.432 176.300 0.359 0.000 1.062 309 M CA 0.622 56.153 55.300 0.384 0.000 1.099 309 M CB -1.007 31.763 32.600 0.285 0.000 1.394 309 M HN 0.502 nan 8.290 nan 0.000 0.426 310 A N 0.361 123.365 122.820 0.307 0.000 2.076 310 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 310 A C 2.036 179.859 177.584 0.398 0.000 1.160 310 A CA 1.470 53.736 52.037 0.382 0.000 0.653 310 A CB -0.454 18.711 19.000 0.274 0.000 0.801 310 A HN 0.527 nan 8.150 nan 0.000 0.455 311 K N -0.996 119.579 120.400 0.292 0.000 2.372 311 K HA 0.236 4.555 4.320 -0.003 0.000 0.200 311 K C 1.018 177.792 176.600 0.290 0.000 1.022 311 K CA -0.301 56.107 56.287 0.202 0.000 1.125 311 K CB 0.148 32.679 32.500 0.053 0.000 0.855 311 K HN 0.297 nan 8.250 nan 0.000 0.524 312 L N 1.055 122.544 121.223 0.443 0.000 2.187 312 L HA -0.123 4.215 4.340 -0.003 0.000 0.213 312 L C 1.393 178.409 176.870 0.244 0.000 1.100 312 L CA 1.749 56.847 54.840 0.430 0.000 0.765 312 L CB -0.077 42.243 42.059 0.435 0.000 0.904 312 L HN 0.203 nan 8.230 nan 0.000 0.437 313 L N -1.063 120.254 121.223 0.157 0.000 2.640 313 L HA 0.145 4.484 4.340 -0.003 0.000 0.230 313 L C 0.174 177.045 176.870 0.001 0.000 1.123 313 L CA -0.436 54.413 54.840 0.015 0.000 0.900 313 L CB -0.337 41.630 42.059 -0.153 0.000 1.146 313 L HN 0.141 nan 8.230 nan 0.000 0.484 314 N N 1.217 119.945 118.700 0.047 0.000 2.483 314 N HA 0.219 4.957 4.740 -0.003 0.000 0.264 314 N C 1.172 176.703 175.510 0.034 0.000 1.197 314 N CA 1.100 54.167 53.050 0.028 0.000 0.927 314 N CB 1.040 39.551 38.487 0.040 0.000 1.065 314 N HN 0.273 nan 8.380 nan 0.000 0.461 315 G N 0.362 109.170 108.800 0.014 0.000 2.143 315 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.249 315 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.249 315 G C 0.250 175.164 174.900 0.024 0.000 0.981 315 G CA 0.694 45.807 45.100 0.020 0.000 0.665 315 G HN 0.850 nan 8.290 nan 0.000 0.528 316 T N -2.820 111.744 114.554 0.017 0.000 2.943 316 T HA 0.666 5.015 4.350 -0.003 0.000 0.284 316 T C 1.460 176.182 174.700 0.038 0.000 1.015 316 T CA 0.023 62.138 62.100 0.024 0.000 1.042 316 T CB 2.180 71.055 68.868 0.012 0.000 1.055 316 T HN 0.504 nan 8.240 nan 0.000 0.500 317 V N 1.874 121.827 119.914 0.065 0.000 2.427 317 V HA -0.099 4.019 4.120 -0.003 0.000 0.248 317 V C 2.700 178.857 176.094 0.104 0.000 1.051 317 V CA 1.483 63.853 62.300 0.118 0.000 1.048 317 V CB -0.782 31.115 31.823 0.124 0.000 0.666 317 V HN 0.795 nan 8.190 nan 0.000 0.456 318 V N -0.358 119.592 119.914 0.061 0.000 2.626 318 V HA -0.281 3.837 4.120 -0.003 0.000 0.252 318 V C 2.420 178.499 176.094 -0.024 0.000 1.067 318 V CA 2.458 64.780 62.300 0.035 0.000 1.081 318 V CB -0.036 31.794 31.823 0.011 0.000 0.686 318 V HN 0.679 nan 8.190 nan 0.000 0.468 319 Q N -0.835 118.935 119.800 -0.051 0.000 2.079 319 Q HA -0.198 4.140 4.340 -0.003 0.000 0.200 319 Q C 2.362 178.289 176.000 -0.122 0.000 0.974 319 Q CA 1.582 57.322 55.803 -0.106 0.000 0.840 319 Q CB -0.028 28.647 28.738 -0.106 0.000 0.898 319 Q HN 0.445 nan 8.270 nan 0.000 0.430 320 K N -0.926 119.400 120.400 -0.124 0.000 2.168 320 K HA 0.019 4.338 4.320 -0.003 0.000 0.201 320 K C 0.149 176.451 176.600 -0.496 0.000 1.049 320 K CA 0.681 56.785 56.287 -0.306 0.000 0.974 320 K CB 0.567 32.907 32.500 -0.268 0.000 0.792 320 K HN 0.275 nan 8.250 nan 0.000 0.463 321 H N 0.454 119.570 119.070 0.077 0.000 2.379 321 H HA 0.183 4.738 4.556 -0.003 0.000 0.229 321 H C -2.062 173.362 175.328 0.161 0.000 1.423 321 H CA -1.565 54.573 56.048 0.150 0.000 1.375 321 H CB 1.355 31.294 29.762 0.295 0.000 1.592 321 H HN 0.054 nan 8.280 nan 0.000 0.507 322 P HA -0.145 nan 4.420 nan 0.000 0.218 322 P C 1.507 178.869 177.300 0.104 0.000 1.148 322 P CA 0.972 64.125 63.100 0.089 0.000 0.822 322 P CB 0.461 32.169 31.700 0.014 0.000 0.784 323 M N -1.483 118.179 119.600 0.104 0.000 2.618 323 M HA -0.021 4.457 4.480 -0.003 0.000 0.240 323 M C 0.372 176.556 176.300 -0.193 0.000 1.123 323 M CA 1.089 56.375 55.300 -0.024 0.000 1.060 323 M CB -1.045 31.510 32.600 -0.075 0.000 1.535 323 M HN 0.085 nan 8.290 nan 0.000 0.507 324 H N -1.385 117.804 119.070 0.197 0.000 2.567 324 H HA 0.482 5.036 4.556 -0.003 0.000 0.267 324 H C -0.111 175.298 175.328 0.135 0.000 1.148 324 H CA -0.173 55.980 56.048 0.176 0.000 1.031 324 H CB 0.573 30.462 29.762 0.212 0.000 1.691 324 H HN 0.163 nan 8.280 nan 0.000 0.588 325 A N 0.963 123.913 122.820 0.216 0.000 2.318 325 A HA 0.592 4.910 4.320 -0.003 0.000 0.317 325 A C -0.713 176.983 177.584 0.187 0.000 1.159 325 A CA -0.603 51.542 52.037 0.179 0.000 0.799 325 A CB 0.921 20.020 19.000 0.164 0.000 1.194 325 A HN 0.136 nan 8.150 nan 0.000 0.479 326 V N 3.372 123.365 119.914 0.133 0.000 2.350 326 V HA 0.439 4.557 4.120 -0.003 0.000 0.276 326 V C 0.590 176.864 176.094 0.300 0.000 1.028 326 V CA -0.122 62.254 62.300 0.126 0.000 0.860 326 V CB 1.267 32.973 31.823 -0.195 0.000 0.990 326 V HN 1.035 nan 8.190 nan 0.000 0.453 327 T N 3.064 117.789 114.554 0.285 0.000 2.928 327 T HA 0.841 5.190 4.350 -0.003 0.000 0.284 327 T C -0.668 174.277 174.700 0.408 0.000 1.008 327 T CA -0.502 61.767 62.100 0.281 0.000 1.057 327 T CB 1.520 70.466 68.868 0.130 0.000 1.018 327 T HN 0.657 nan 8.240 nan 0.000 0.493 328 F N -0.840 119.191 119.950 0.137 0.000 2.693 328 F HA 0.673 5.199 4.527 -0.003 0.000 0.309 328 F C -0.421 175.379 175.800 -0.001 0.000 1.129 328 F CA -1.435 56.630 58.000 0.110 0.000 0.948 328 F CB 0.556 39.666 39.000 0.183 0.000 1.315 328 F HN 0.280 nan 8.300 nan 0.000 0.447 329 V N -0.140 119.713 119.914 -0.101 0.000 2.581 329 V HA 0.232 4.350 4.120 -0.003 0.000 0.240 329 V C -0.091 175.985 176.094 -0.031 0.000 1.054 329 V CA 1.220 63.354 62.300 -0.277 0.000 1.076 329 V CB -0.172 31.288 31.823 -0.604 0.000 0.748 329 V HN 0.831 nan 8.190 nan 0.000 0.474 330 D N -1.037 119.458 120.400 0.157 0.000 2.626 330 D HA 0.421 5.059 4.640 -0.003 0.000 0.278 330 D C -1.236 174.873 176.300 -0.319 0.000 1.211 330 D CA -0.225 53.811 54.000 0.060 0.000 0.903 330 D CB 2.548 43.410 40.800 0.103 0.000 1.408 330 D HN 0.387 nan 8.370 nan 0.000 0.454 331 N N -1.815 116.446 118.700 -0.733 0.000 3.439 331 N HA 0.065 4.804 4.740 -0.003 0.000 0.313 331 N C 0.530 175.452 175.510 -0.980 0.000 1.598 331 N CA -0.420 51.942 53.050 -1.146 0.000 0.830 331 N CB 0.152 38.233 38.487 -0.678 0.000 1.849 331 N HN 0.391 nan 8.380 nan 0.000 0.598 332 H N -1.907 116.832 119.070 -0.550 0.000 2.547 332 H HA 0.206 4.760 4.556 -0.003 0.000 0.272 332 H C -0.450 174.757 175.328 -0.202 0.000 0.989 332 H CA 0.745 56.720 56.048 -0.121 0.000 1.214 332 H CB -0.046 29.768 29.762 0.087 0.000 1.389 332 H HN 0.479 nan 8.280 nan 0.000 0.577 333 D N 1.013 120.827 120.400 -0.977 0.000 2.249 333 D HA -0.080 4.559 4.640 -0.003 0.000 0.205 333 D C 2.041 177.938 176.300 -0.673 0.000 0.962 333 D CA 1.411 54.874 54.000 -0.894 0.000 0.860 333 D CB 0.154 40.269 40.800 -1.143 0.000 0.955 333 D HN 0.538 nan 8.370 nan 0.000 0.505 334 S N -0.040 115.342 115.700 -0.530 0.000 2.535 334 S HA -0.020 4.448 4.470 -0.003 0.000 0.214 334 S C 0.964 175.501 174.600 -0.106 0.000 0.980 334 S CA -0.470 57.567 58.200 -0.273 0.000 0.907 334 S CB -0.168 62.936 63.200 -0.161 0.000 0.790 334 S HN 0.285 nan 8.310 nan 0.000 0.510 335 Q N 1.234 120.912 119.800 -0.202 0.000 2.454 335 Q HA 0.378 4.716 4.340 -0.003 0.000 0.247 335 Q C -2.810 172.920 176.000 -0.450 0.000 1.028 335 Q CA -1.928 53.646 55.803 -0.382 0.000 0.910 335 Q CB -0.771 27.849 28.738 -0.198 0.000 1.276 335 Q HN 0.064 nan 8.270 nan 0.000 0.489 336 P HA -0.037 nan 4.420 nan 0.000 0.264 336 P C 0.451 177.494 177.300 -0.429 0.000 1.183 336 P CA 1.716 64.550 63.100 -0.443 0.000 0.763 336 P CB 0.370 31.788 31.700 -0.469 0.000 0.807 337 G N 1.202 109.891 108.800 -0.185 0.000 2.234 337 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.260 337 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.260 337 G C 0.355 175.157 174.900 -0.164 0.000 0.987 337 G CA -0.108 44.946 45.100 -0.077 0.000 0.625 337 G HN 0.489 nan 8.290 nan 0.000 0.532 338 E N 0.443 120.470 120.200 -0.288 0.000 2.359 338 E HA 0.576 4.925 4.350 -0.003 0.000 0.255 338 E C 1.571 177.936 176.600 -0.392 0.000 1.191 338 E CA 0.066 56.197 56.400 -0.448 0.000 0.952 338 E CB 0.531 29.870 29.700 -0.602 0.000 1.152 338 E HN 0.058 nan 8.360 nan 0.000 0.496 339 S N -0.045 115.362 115.700 -0.488 0.000 2.383 339 S HA -0.092 4.377 4.470 -0.003 0.000 0.229 339 S C 1.388 175.783 174.600 -0.342 0.000 1.030 339 S CA 1.027 58.995 58.200 -0.386 0.000 1.002 339 S CB -0.019 62.919 63.200 -0.437 0.000 0.829 339 S HN 0.307 nan 8.310 nan 0.000 0.467 340 L N 1.365 122.317 121.223 -0.452 0.000 3.094 340 L HA 0.307 4.646 4.340 -0.003 0.000 0.254 340 L C 0.312 177.025 176.870 -0.261 0.000 1.298 340 L CA -0.235 54.371 54.840 -0.391 0.000 1.050 340 L CB -0.021 41.529 42.059 -0.848 0.000 1.420 340 L HN 0.180 nan 8.230 nan 0.000 0.548 341 E N 2.303 122.369 120.200 -0.223 0.000 2.729 341 E HA -0.051 4.297 4.350 -0.003 0.000 0.246 341 E C -0.211 176.290 176.600 -0.166 0.000 0.984 341 E CA 0.427 56.726 56.400 -0.168 0.000 0.951 341 E CB 0.411 30.038 29.700 -0.122 0.000 0.914 341 E HN 0.383 nan 8.360 nan 0.000 0.509 342 S N 4.615 120.181 115.700 -0.223 0.000 2.751 342 S HA 0.134 4.602 4.470 -0.003 0.000 0.148 342 S C -0.829 173.563 174.600 -0.346 0.000 1.057 342 S CA -0.810 56.915 58.200 -0.792 0.000 1.103 342 S CB -0.401 62.232 63.200 -0.945 0.000 1.709 342 S HN 0.367 nan 8.310 nan 0.000 0.484 343 F N 2.748 122.636 119.950 -0.104 0.000 2.420 343 F HA 0.520 5.046 4.527 -0.003 0.000 0.352 343 F C 0.348 176.269 175.800 0.202 0.000 1.108 343 F CA -0.947 57.100 58.000 0.078 0.000 1.162 343 F CB 0.958 40.006 39.000 0.080 0.000 1.118 343 F HN 0.300 nan 8.300 nan 0.000 0.510 344 V N 6.674 126.475 119.914 -0.188 0.000 2.599 344 V HA -0.056 4.062 4.120 -0.003 0.000 0.300 344 V C 0.489 176.457 176.094 -0.210 0.000 1.034 344 V CA -0.425 61.771 62.300 -0.172 0.000 1.115 344 V CB 0.069 31.767 31.823 -0.210 0.000 0.934 344 V HN 0.565 nan 8.190 nan 0.000 0.485 345 Q N 3.115 122.854 119.800 -0.102 0.000 2.361 345 Q HA -0.018 4.321 4.340 -0.003 0.000 0.276 345 Q C 1.349 177.321 176.000 -0.048 0.000 1.022 345 Q CA 0.220 56.026 55.803 0.004 0.000 0.898 345 Q CB 0.636 29.423 28.738 0.082 0.000 1.246 345 Q HN 0.872 nan 8.270 nan 0.000 0.410 346 E N 3.904 124.162 120.200 0.097 0.000 2.070 346 E HA -0.204 4.144 4.350 -0.003 0.000 0.197 346 E C 1.628 178.293 176.600 0.109 0.000 1.004 346 E CA 1.821 58.285 56.400 0.107 0.000 0.805 346 E CB -0.079 29.728 29.700 0.178 0.000 0.744 346 E HN 0.817 nan 8.360 nan 0.000 0.451 347 W N -0.254 121.106 121.300 0.101 0.000 2.392 347 W HA -0.172 4.486 4.660 -0.003 0.000 0.279 347 W C 1.520 178.110 176.519 0.119 0.000 1.225 347 W CA 0.213 57.614 57.345 0.093 0.000 1.233 347 W CB -1.043 28.474 29.460 0.094 0.000 1.122 347 W HN 0.079 nan 8.180 nan 0.000 0.561 348 F N 2.209 121.587 119.950 -0.954 0.000 2.664 348 F HA 0.142 4.668 4.527 -0.003 0.000 0.296 348 F C 2.548 178.073 175.800 -0.460 0.000 1.125 348 F CA 1.093 58.467 58.000 -1.044 0.000 1.444 348 F CB -0.309 37.877 39.000 -1.356 0.000 1.114 348 F HN -0.259 nan 8.300 nan 0.000 0.576 349 K N 0.861 121.154 120.400 -0.179 0.000 2.032 349 K HA -0.156 4.163 4.320 -0.003 0.000 0.209 349 K C -0.889 175.704 176.600 -0.012 0.000 1.048 349 K CA 1.992 58.240 56.287 -0.064 0.000 0.927 349 K CB -1.115 31.408 32.500 0.038 0.000 0.712 349 K HN 0.130 nan 8.250 nan 0.000 0.441 350 P HA -0.141 nan 4.420 nan 0.000 0.216 350 P C 0.909 178.141 177.300 -0.115 0.000 1.150 350 P CA 1.033 64.123 63.100 -0.018 0.000 0.837 350 P CB 0.082 31.749 31.700 -0.054 0.000 0.786 351 L N -0.426 120.591 121.223 -0.342 0.000 2.017 351 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 351 L C 2.553 179.203 176.870 -0.368 0.000 1.073 351 L CA 2.183 56.750 54.840 -0.455 0.000 0.745 351 L CB -1.911 39.606 42.059 -0.903 0.000 0.894 351 L HN -0.091 nan 8.230 nan 0.000 0.432 352 A N -1.436 121.101 122.820 -0.471 0.000 1.883 352 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 352 A C 2.243 179.702 177.584 -0.208 0.000 1.186 352 A CA 1.758 53.624 52.037 -0.283 0.000 0.624 352 A CB -1.031 17.810 19.000 -0.265 0.000 0.822 352 A HN 0.411 nan 8.150 nan 0.000 0.444 353 Y N -0.158 120.108 120.300 -0.056 0.000 2.224 353 Y HA -0.075 4.474 4.550 -0.003 0.000 0.289 353 Y C 2.889 178.812 175.900 0.039 0.000 1.146 353 Y CA 0.863 58.968 58.100 0.009 0.000 1.182 353 Y CB -0.491 37.977 38.460 0.015 0.000 0.983 353 Y HN 0.340 nan 8.280 nan 0.000 0.524 354 A N -0.447 122.469 122.820 0.161 0.000 1.930 354 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 354 A C 2.188 179.982 177.584 0.349 0.000 1.175 354 A CA 1.530 53.683 52.037 0.194 0.000 0.627 354 A CB -1.040 18.015 19.000 0.091 0.000 0.815 354 A HN 0.440 nan 8.150 nan 0.000 0.443 355 L N 0.498 121.887 121.223 0.277 0.000 2.046 355 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 355 L C 2.305 179.183 176.870 0.012 0.000 1.077 355 L CA 2.331 57.278 54.840 0.178 0.000 0.747 355 L CB -0.414 41.700 42.059 0.091 0.000 0.896 355 L HN 0.597 nan 8.230 nan 0.000 0.432 356 I N -3.950 116.641 120.570 0.034 0.000 2.716 356 I HA -0.098 4.070 4.170 -0.003 0.000 0.259 356 I C 1.804 177.970 176.117 0.081 0.000 1.172 356 I CA 1.128 62.446 61.300 0.030 0.000 1.478 356 I CB -0.290 37.724 38.000 0.024 0.000 1.104 356 I HN 0.149 nan 8.210 nan 0.000 0.439 357 L N 1.016 122.320 121.223 0.135 0.000 2.463 357 L HA 0.094 4.433 4.340 -0.003 0.000 0.219 357 L C 2.324 179.259 176.870 0.108 0.000 1.088 357 L CA 1.116 56.036 54.840 0.133 0.000 0.849 357 L CB -0.281 41.877 42.059 0.166 0.000 1.012 357 L HN 0.420 nan 8.230 nan 0.000 0.468 358 T N -3.568 111.096 114.554 0.183 0.000 3.040 358 T HA 0.190 4.539 4.350 -0.003 0.000 0.250 358 T C 0.944 175.765 174.700 0.202 0.000 1.058 358 T CA -0.371 61.876 62.100 0.245 0.000 0.988 358 T CB 0.164 69.262 68.868 0.383 0.000 0.993 358 T HN 0.068 nan 8.240 nan 0.000 0.519 359 R N 1.660 122.141 120.500 -0.031 0.000 2.500 359 R HA 0.357 4.695 4.340 -0.003 0.000 0.277 359 R C 1.371 177.592 176.300 -0.131 0.000 1.026 359 R CA -0.251 55.700 56.100 -0.247 0.000 1.058 359 R CB 0.853 30.827 30.300 -0.544 0.000 1.078 359 R HN 0.523 nan 8.270 nan 0.000 0.509 360 E N 0.809 120.935 120.200 -0.124 0.000 2.358 360 E HA -0.112 4.237 4.350 -0.003 0.000 0.195 360 E C -0.363 176.191 176.600 -0.077 0.000 1.010 360 E CA 0.642 56.988 56.400 -0.090 0.000 0.856 360 E CB 0.227 29.884 29.700 -0.070 0.000 0.795 360 E HN 0.382 nan 8.360 nan 0.000 0.504 361 Q N 0.831 120.576 119.800 -0.093 0.000 2.243 361 Q HA 0.516 4.854 4.340 -0.003 0.000 0.252 361 Q C 0.021 176.012 176.000 -0.016 0.000 0.909 361 Q CA 0.617 56.385 55.803 -0.059 0.000 0.922 361 Q CB 1.920 30.605 28.738 -0.087 0.000 1.215 361 Q HN 0.365 nan 8.270 nan 0.000 0.427 362 G N 0.915 109.736 108.800 0.034 0.000 2.699 362 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.686 362 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.686 362 G C -2.043 172.959 174.900 0.170 0.000 1.301 362 G CA -0.904 44.258 45.100 0.104 0.000 0.816 362 G HN 0.467 nan 8.290 nan 0.000 0.595 363 Y N 3.217 123.549 120.300 0.053 0.000 2.402 363 Y HA 0.627 5.175 4.550 -0.003 0.000 0.332 363 Y C -2.117 173.846 175.900 0.105 0.000 0.960 363 Y CA -3.072 55.052 58.100 0.041 0.000 1.228 363 Y CB 1.629 40.095 38.460 0.010 0.000 1.120 363 Y HN 0.548 nan 8.280 nan 0.000 0.491 364 P HA 0.226 nan 4.420 nan 0.000 0.281 364 P C -0.901 176.491 177.300 0.154 0.000 1.249 364 P CA -0.329 62.890 63.100 0.199 0.000 0.810 364 P CB 1.983 33.801 31.700 0.197 0.000 1.008 365 S N 1.274 117.127 115.700 0.254 0.000 2.532 365 S HA 0.459 4.927 4.470 -0.003 0.000 0.299 365 S C -0.818 174.034 174.600 0.420 0.000 1.105 365 S CA -0.660 57.729 58.200 0.314 0.000 1.018 365 S CB 0.564 64.031 63.200 0.446 0.000 1.021 365 S HN 0.153 nan 8.310 nan 0.000 0.483 366 V N 5.555 125.689 119.914 0.366 0.000 2.439 366 V HA 0.470 4.589 4.120 -0.003 0.000 0.282 366 V C -0.227 176.125 176.094 0.429 0.000 1.039 366 V CA -0.756 61.785 62.300 0.401 0.000 0.913 366 V CB 0.952 32.837 31.823 0.103 0.000 0.983 366 V HN 0.853 nan 8.190 nan 0.000 0.460 367 F N 4.655 124.802 119.950 0.329 0.000 2.438 367 F HA 0.291 4.816 4.527 -0.003 0.000 0.356 367 F C 0.822 176.738 175.800 0.193 0.000 1.099 367 F CA -1.201 56.945 58.000 0.244 0.000 1.185 367 F CB 0.601 39.789 39.000 0.313 0.000 1.115 367 F HN 0.617 nan 8.300 nan 0.000 0.526 368 Y N 5.084 125.159 120.300 -0.375 0.000 2.102 368 Y HA -0.180 4.368 4.550 -0.003 0.000 0.280 368 Y C 2.205 177.728 175.900 -0.627 0.000 1.178 368 Y CA 2.369 60.193 58.100 -0.461 0.000 1.146 368 Y CB -0.625 37.560 38.460 -0.458 0.000 0.968 368 Y HN 0.703 nan 8.280 nan 0.000 0.504 369 G N -0.495 107.560 108.800 -1.243 0.000 2.469 369 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.220 369 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.220 369 G C 1.343 176.167 174.900 -0.128 0.000 1.136 369 G CA 1.308 46.001 45.100 -0.678 0.000 0.759 369 G HN 0.407 nan 8.290 nan 0.000 0.562 370 D N -0.968 119.434 120.400 0.003 0.000 2.120 370 D HA -0.047 4.592 4.640 -0.003 0.000 0.202 370 D C 1.967 178.273 176.300 0.009 0.000 0.972 370 D CA 0.537 54.675 54.000 0.230 0.000 0.837 370 D CB -0.321 40.734 40.800 0.426 0.000 0.989 370 D HN 0.339 nan 8.370 nan 0.000 0.469 371 Y N -0.217 119.919 120.300 -0.274 0.000 2.163 371 Y HA -0.241 4.307 4.550 -0.003 0.000 0.288 371 Y C 1.580 177.177 175.900 -0.504 0.000 1.136 371 Y CA 1.577 59.392 58.100 -0.475 0.000 1.147 371 Y CB -0.082 37.965 38.460 -0.688 0.000 0.987 371 Y HN -0.040 nan 8.280 nan 0.000 0.509 372 Y N -0.305 119.850 120.300 -0.242 0.000 2.458 372 Y HA 0.403 4.952 4.550 -0.003 0.000 0.254 372 Y C 1.115 176.909 175.900 -0.176 0.000 1.120 372 Y CA 0.121 58.036 58.100 -0.309 0.000 1.282 372 Y CB 0.315 38.399 38.460 -0.626 0.000 1.109 372 Y HN 0.142 nan 8.280 nan 0.000 0.526 373 G N 0.895 109.707 108.800 0.021 0.000 2.707 373 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.686 373 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.686 373 G C -0.893 174.070 174.900 0.106 0.000 1.315 373 G CA -0.613 44.531 45.100 0.074 0.000 0.832 373 G HN 0.093 nan 8.290 nan 0.000 0.573 374 I N 1.689 122.331 120.570 0.120 0.000 2.595 374 I HA 0.232 4.400 4.170 -0.003 0.000 0.275 374 I C -1.727 174.464 176.117 0.123 0.000 1.092 374 I CA -2.019 59.360 61.300 0.132 0.000 1.145 374 I CB 2.039 40.105 38.000 0.109 0.000 1.276 374 I HN 0.247 nan 8.210 nan 0.000 0.497 375 P HA -0.177 nan 4.420 nan 0.000 0.218 375 P C 1.757 179.075 177.300 0.029 0.000 1.148 375 P CA 1.540 64.675 63.100 0.058 0.000 0.822 375 P CB 0.023 31.750 31.700 0.045 0.000 0.784 376 T N -5.248 109.327 114.554 0.035 0.000 2.915 376 T HA -0.118 4.231 4.350 -0.003 0.000 0.269 376 T C 0.802 175.347 174.700 -0.258 0.000 1.071 376 T CA 1.178 63.224 62.100 -0.091 0.000 1.132 376 T CB -0.799 68.002 68.868 -0.111 0.000 0.878 376 T HN 0.164 nan 8.240 nan 0.000 0.479 377 H N -0.151 118.870 119.070 -0.082 0.000 2.915 377 H HA 0.683 5.237 4.556 -0.003 0.000 0.298 377 H C 0.217 175.537 175.328 -0.013 0.000 1.516 377 H CA -0.974 55.035 56.048 -0.065 0.000 1.480 377 H CB 1.327 31.035 29.762 -0.090 0.000 1.847 377 H HN -0.022 nan 8.280 nan 0.000 0.806 378 S N 0.647 116.425 115.700 0.130 0.000 2.519 378 S HA 0.187 4.655 4.470 -0.003 0.000 0.245 378 S C -0.672 173.998 174.600 0.117 0.000 1.152 378 S CA -0.283 57.971 58.200 0.091 0.000 1.175 378 S CB -0.458 62.779 63.200 0.061 0.000 0.829 378 S HN 0.223 nan 8.310 nan 0.000 0.472 379 V N 5.241 125.239 119.914 0.141 0.000 2.372 379 V HA 0.243 4.361 4.120 -0.003 0.000 0.261 379 V C -1.835 174.340 176.094 0.134 0.000 1.055 379 V CA -1.916 60.490 62.300 0.177 0.000 0.930 379 V CB 0.071 32.027 31.823 0.221 0.000 1.031 379 V HN 0.311 nan 8.190 nan 0.000 0.479 380 P HA 0.196 nan 4.420 nan 0.000 0.272 380 P C -0.234 177.094 177.300 0.047 0.000 1.230 380 P CA -0.262 62.878 63.100 0.067 0.000 0.788 380 P CB 0.893 32.625 31.700 0.053 0.000 0.949 381 A N 2.791 125.613 122.820 0.003 0.000 2.524 381 A HA 0.147 4.465 4.320 -0.003 0.000 0.250 381 A C 1.191 178.701 177.584 -0.124 0.000 1.078 381 A CA 0.117 52.112 52.037 -0.070 0.000 0.761 381 A CB -0.690 18.263 19.000 -0.079 0.000 1.012 381 A HN 0.536 nan 8.150 nan 0.000 0.500 382 M N 2.456 121.949 119.600 -0.178 0.000 2.383 382 M HA 0.051 4.529 4.480 -0.003 0.000 0.247 382 M C 1.854 177.948 176.300 -0.344 0.000 1.117 382 M CA 0.090 55.281 55.300 -0.182 0.000 0.995 382 M CB -0.010 32.538 32.600 -0.088 0.000 1.480 382 M HN 0.978 nan 8.290 nan 0.000 0.485 383 K N 2.051 122.076 120.400 -0.626 0.000 2.097 383 K HA -0.263 4.055 4.320 -0.003 0.000 0.214 383 K C 1.779 178.099 176.600 -0.467 0.000 1.052 383 K CA 2.266 57.962 56.287 -0.985 0.000 0.932 383 K CB -0.154 31.641 32.500 -1.175 0.000 0.716 383 K HN 0.350 nan 8.250 nan 0.000 0.455 384 A N 0.527 123.170 122.820 -0.296 0.000 1.972 384 A HA -0.154 4.165 4.320 -0.003 0.000 0.219 384 A C 1.895 179.394 177.584 -0.142 0.000 1.169 384 A CA 1.834 53.766 52.037 -0.175 0.000 0.635 384 A CB -0.262 18.664 19.000 -0.124 0.000 0.810 384 A HN 0.424 nan 8.150 nan 0.000 0.446 385 K N -0.966 119.345 120.400 -0.149 0.000 2.323 385 K HA 0.296 4.615 4.320 -0.003 0.000 0.197 385 K C 1.502 178.033 176.600 -0.115 0.000 1.043 385 K CA 0.463 56.683 56.287 -0.111 0.000 0.997 385 K CB 0.010 32.462 32.500 -0.081 0.000 0.807 385 K HN 0.506 nan 8.250 nan 0.000 0.497 386 I N 0.849 121.322 120.570 -0.161 0.000 2.480 386 I HA -0.185 3.983 4.170 -0.003 0.000 0.251 386 I C 1.334 177.418 176.117 -0.055 0.000 1.124 386 I CA 0.691 61.901 61.300 -0.149 0.000 1.444 386 I CB -0.129 37.730 38.000 -0.235 0.000 1.098 386 I HN 0.082 nan 8.210 nan 0.000 0.428 387 D N 1.859 122.233 120.400 -0.044 0.000 2.160 387 D HA -0.186 4.453 4.640 -0.003 0.000 0.189 387 D C -0.531 175.765 176.300 -0.006 0.000 1.003 387 D CA 1.769 55.774 54.000 0.009 0.000 0.846 387 D CB -1.813 38.980 40.800 -0.012 0.000 0.949 387 D HN 0.264 nan 8.370 nan 0.000 0.446 388 P HA -0.092 nan 4.420 nan 0.000 0.218 388 P C 1.836 179.112 177.300 -0.040 0.000 1.148 388 P CA 0.994 64.063 63.100 -0.051 0.000 0.822 388 P CB -0.077 31.564 31.700 -0.098 0.000 0.784 389 I N -1.300 119.252 120.570 -0.030 0.000 2.406 389 I HA -0.128 4.040 4.170 -0.003 0.000 0.249 389 I C 2.588 178.725 176.117 0.034 0.000 1.122 389 I CA 0.804 62.103 61.300 -0.001 0.000 1.431 389 I CB -0.648 37.366 38.000 0.023 0.000 1.087 389 I HN -0.148 nan 8.210 nan 0.000 0.424 390 L N 0.877 122.120 121.223 0.032 0.000 2.083 390 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 390 L C 2.634 179.538 176.870 0.057 0.000 1.083 390 L CA 1.498 56.364 54.840 0.044 0.000 0.752 390 L CB -0.435 41.645 42.059 0.035 0.000 0.899 390 L HN 0.301 nan 8.230 nan 0.000 0.433 391 E N 0.295 120.532 120.200 0.062 0.000 2.077 391 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 391 E C 2.202 178.908 176.600 0.178 0.000 0.989 391 E CA 1.270 57.729 56.400 0.099 0.000 0.800 391 E CB -0.042 29.713 29.700 0.092 0.000 0.746 391 E HN 0.414 nan 8.360 nan 0.000 0.452 392 A N 1.436 124.347 122.820 0.151 0.000 1.883 392 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 392 A C 2.272 179.951 177.584 0.158 0.000 1.186 392 A CA 1.916 54.077 52.037 0.206 0.000 0.624 392 A CB -0.731 18.291 19.000 0.037 0.000 0.822 392 A HN 0.329 nan 8.150 nan 0.000 0.444 393 R N -0.558 119.984 120.500 0.071 0.000 2.096 393 R HA -0.192 4.146 4.340 -0.003 0.000 0.235 393 R C 2.394 178.670 176.300 -0.039 0.000 1.127 393 R CA 1.875 57.969 56.100 -0.010 0.000 0.968 393 R CB -0.310 29.998 30.300 0.014 0.000 0.861 393 R HN 0.729 nan 8.270 nan 0.000 0.440 394 Q N -0.485 119.344 119.800 0.048 0.000 2.083 394 Q HA -0.091 4.248 4.340 -0.003 0.000 0.198 394 Q C 0.877 176.969 176.000 0.153 0.000 0.969 394 Q CA 1.500 57.352 55.803 0.082 0.000 0.838 394 Q CB 0.250 29.028 28.738 0.066 0.000 0.900 394 Q HN 0.381 nan 8.270 nan 0.000 0.436 395 N N -1.405 117.330 118.700 0.058 0.000 2.348 395 N HA 0.076 4.814 4.740 -0.003 0.000 0.183 395 N C 0.426 175.722 175.510 -0.356 0.000 1.094 395 N CA 0.470 53.404 53.050 -0.192 0.000 0.885 395 N CB 0.457 38.635 38.487 -0.515 0.000 1.065 395 N HN 0.202 nan 8.380 nan 0.000 0.472 396 F N 0.418 120.453 119.950 0.142 0.000 2.740 396 F HA 0.426 4.952 4.527 -0.003 0.000 0.304 396 F C 1.098 176.916 175.800 0.030 0.000 1.098 396 F CA -0.439 57.613 58.000 0.085 0.000 1.258 396 F CB 0.175 39.144 39.000 -0.052 0.000 1.061 396 F HN -0.186 nan 8.300 nan 0.000 0.598 397 A N 0.767 123.537 122.820 -0.082 0.000 3.037 397 A HA 0.426 4.744 4.320 -0.003 0.000 0.272 397 A C -1.240 175.940 177.584 -0.675 0.000 1.723 397 A CA 0.280 52.160 52.037 -0.262 0.000 1.413 397 A CB -1.570 17.295 19.000 -0.224 0.000 1.112 397 A HN 0.315 nan 8.150 nan 0.000 0.606 398 Y N -0.328 119.973 120.300 0.003 0.000 2.553 398 Y HA 0.625 5.174 4.550 -0.003 0.000 0.347 398 Y C 0.732 176.649 175.900 0.029 0.000 1.019 398 Y CA -0.099 57.975 58.100 -0.043 0.000 1.032 398 Y CB 2.003 40.388 38.460 -0.125 0.000 1.284 398 Y HN 1.082 nan 8.280 nan 0.000 0.466 399 G N 0.321 109.234 108.800 0.187 0.000 2.685 399 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.387 399 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.387 399 G C -0.781 174.170 174.900 0.086 0.000 1.324 399 G CA -0.771 44.413 45.100 0.141 0.000 0.878 399 G HN 0.629 nan 8.290 nan 0.000 0.527 400 T N 0.852 115.449 114.554 0.072 0.000 2.940 400 T HA 0.401 4.749 4.350 -0.003 0.000 0.309 400 T C 0.626 175.295 174.700 -0.052 0.000 1.056 400 T CA 1.028 63.122 62.100 -0.010 0.000 1.137 400 T CB 1.173 70.043 68.868 0.003 0.000 0.976 400 T HN 0.731 nan 8.240 nan 0.000 0.547 401 Q N 1.810 121.518 119.800 -0.152 0.000 2.274 401 Q HA 0.262 4.601 4.340 -0.003 0.000 0.260 401 Q C -1.154 174.660 176.000 -0.310 0.000 0.974 401 Q CA -0.783 54.971 55.803 -0.081 0.000 0.876 401 Q CB 0.793 29.518 28.738 -0.022 0.000 1.297 401 Q HN 0.694 nan 8.270 nan 0.000 0.446 402 H N 2.773 121.954 119.070 0.185 0.000 2.547 402 H HA 0.323 4.877 4.556 -0.002 0.000 0.342 402 H C -1.199 174.195 175.328 0.110 0.000 1.048 402 H CA -0.695 55.414 56.048 0.101 0.000 1.204 402 H CB 1.695 31.565 29.762 0.179 0.000 1.493 402 H HN 0.653 nan 8.280 nan 0.000 0.511 403 D N 1.953 122.380 120.400 0.045 0.000 2.181 403 D HA 0.201 4.839 4.640 -0.003 0.000 0.248 403 D C -0.413 175.836 176.300 -0.084 0.000 1.020 403 D CA -0.203 53.947 54.000 0.249 0.000 0.891 403 D CB 1.283 42.246 40.800 0.271 0.000 1.187 403 D HN 0.442 nan 8.370 nan 0.000 0.443 404 Y N 1.060 121.657 120.300 0.495 0.000 2.662 404 Y HA 0.291 4.839 4.550 -0.003 0.000 0.358 404 Y C -0.431 175.665 175.900 0.327 0.000 1.041 404 Y CA -0.679 57.638 58.100 0.361 0.000 1.184 404 Y CB 0.130 38.742 38.460 0.253 0.000 1.114 404 Y HN 0.190 nan 8.280 nan 0.000 0.650 405 F N 2.414 122.531 119.950 0.278 0.000 2.509 405 F HA 0.248 4.773 4.527 -0.003 0.000 0.344 405 F C 0.052 175.986 175.800 0.223 0.000 1.197 405 F CA -1.101 57.050 58.000 0.251 0.000 1.294 405 F CB 0.158 39.271 39.000 0.190 0.000 1.643 405 F HN 0.390 nan 8.300 nan 0.000 0.596 406 D N -1.824 118.786 120.400 0.350 0.000 2.636 406 D HA 0.091 4.729 4.640 -0.003 0.000 0.270 406 D C -0.008 176.483 176.300 0.320 0.000 1.430 406 D CA -0.006 54.179 54.000 0.308 0.000 0.796 406 D CB -0.222 40.763 40.800 0.309 0.000 1.117 406 D HN 0.323 nan 8.370 nan 0.000 0.480 407 H N -0.206 118.964 119.070 0.167 0.000 3.046 407 H HA 0.157 4.712 4.556 -0.003 0.000 0.361 407 H C 0.052 175.445 175.328 0.108 0.000 1.235 407 H CA -0.418 55.702 56.048 0.119 0.000 1.146 407 H CB 1.542 31.324 29.762 0.033 0.000 1.859 407 H HN 0.075 nan 8.280 nan 0.000 0.548 408 H N 1.562 120.399 119.070 -0.387 0.000 2.529 408 H HA 0.147 4.702 4.556 -0.003 0.000 0.277 408 H C 0.321 175.683 175.328 0.056 0.000 0.999 408 H CA 0.911 56.881 56.048 -0.129 0.000 1.256 408 H CB 0.462 30.116 29.762 -0.181 0.000 1.402 408 H HN 0.317 nan 8.280 nan 0.000 0.566 409 N N 0.413 119.010 118.700 -0.171 0.000 2.606 409 N HA 0.182 4.920 4.740 -0.003 0.000 0.208 409 N C -0.049 175.589 175.510 0.213 0.000 1.046 409 N CA 0.220 53.354 53.050 0.140 0.000 0.891 409 N CB 1.087 39.637 38.487 0.106 0.000 1.344 409 N HN 0.229 nan 8.380 nan 0.000 0.437 410 I N 3.090 123.833 120.570 0.288 0.000 2.307 410 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 410 I C -0.121 176.017 176.117 0.035 0.000 1.021 410 I CA -0.608 60.710 61.300 0.030 0.000 1.224 410 I CB 0.794 38.688 38.000 -0.176 0.000 1.376 410 I HN 0.036 nan 8.210 nan 0.000 0.470 411 I N 2.676 123.226 120.570 -0.034 0.000 3.108 411 I HA 1.071 5.240 4.170 -0.003 0.000 0.312 411 I C -0.077 175.930 176.117 -0.183 0.000 1.095 411 I CA -0.647 60.586 61.300 -0.111 0.000 1.000 411 I CB 2.393 40.198 38.000 -0.326 0.000 1.229 411 I HN 0.539 nan 8.210 nan 0.000 0.454 412 G N 1.246 109.973 108.800 -0.121 0.000 2.559 412 G HA2 0.642 4.600 3.960 -0.003 0.000 0.291 412 G HA3 0.642 4.600 3.960 -0.003 0.000 0.291 412 G C -2.511 172.523 174.900 0.223 0.000 1.424 412 G CA -0.750 44.206 45.100 -0.241 0.000 0.786 412 G HN 1.074 nan 8.290 nan 0.000 0.485 413 W N -0.691 120.715 121.300 0.176 0.000 3.074 413 W HA 0.776 5.434 4.660 -0.003 0.000 0.332 413 W C -0.186 176.457 176.519 0.208 0.000 1.253 413 W CA -0.751 56.780 57.345 0.310 0.000 1.180 413 W CB 1.028 30.648 29.460 0.266 0.000 1.445 413 W HN 0.871 nan 8.180 nan 0.000 0.573 414 T N -0.747 114.088 114.554 0.467 0.000 2.926 414 T HA 0.807 5.155 4.350 -0.003 0.000 0.289 414 T C -0.808 174.103 174.700 0.352 0.000 1.054 414 T CA -1.163 61.112 62.100 0.292 0.000 1.015 414 T CB 2.040 71.041 68.868 0.220 0.000 1.167 414 T HN 0.584 nan 8.240 nan 0.000 0.526 415 R N 0.996 121.664 120.500 0.280 0.000 2.532 415 R HA 0.354 4.693 4.340 -0.003 0.000 0.297 415 R C 0.369 176.816 176.300 0.245 0.000 0.984 415 R CA -0.577 55.665 56.100 0.237 0.000 0.884 415 R CB 1.605 32.023 30.300 0.196 0.000 1.182 415 R HN 0.878 nan 8.270 nan 0.000 0.442 416 E N 1.253 121.585 120.200 0.221 0.000 2.418 416 E HA 0.033 4.381 4.350 -0.003 0.000 0.197 416 E C 0.635 177.358 176.600 0.206 0.000 1.026 416 E CA 0.674 57.194 56.400 0.199 0.000 0.862 416 E CB 0.170 29.981 29.700 0.186 0.000 0.799 416 E HN 0.917 nan 8.360 nan 0.000 0.518 417 G N 2.184 111.114 108.800 0.216 0.000 2.829 417 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.628 417 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.628 417 G C -0.519 174.492 174.900 0.185 0.000 1.412 417 G CA -0.154 45.081 45.100 0.225 0.000 0.864 417 G HN 0.365 nan 8.290 nan 0.000 0.544 418 N N -3.150 115.648 118.700 0.162 0.000 2.972 418 N HA 0.663 5.401 4.740 -0.003 0.000 0.262 418 N C 1.013 176.566 175.510 0.072 0.000 1.478 418 N CA 0.530 53.651 53.050 0.118 0.000 0.841 418 N CB 0.529 39.094 38.487 0.130 0.000 1.512 418 N HN 1.174 nan 8.380 nan 0.000 0.548 419 T N -4.362 110.219 114.554 0.045 0.000 2.995 419 T HA -0.101 4.248 4.350 -0.003 0.000 0.269 419 T C 1.460 176.132 174.700 -0.048 0.000 1.091 419 T CA 1.806 63.911 62.100 0.008 0.000 1.128 419 T CB -0.959 67.914 68.868 0.007 0.000 0.891 419 T HN 0.783 nan 8.240 nan 0.000 0.492 420 T N -0.921 113.593 114.554 -0.066 0.000 3.081 420 T HA 0.071 4.419 4.350 -0.003 0.000 0.255 420 T C 0.099 174.485 174.700 -0.523 0.000 1.113 420 T CA -0.002 61.962 62.100 -0.226 0.000 1.082 420 T CB -0.484 68.268 68.868 -0.194 0.000 0.939 420 T HN 0.576 nan 8.240 nan 0.000 0.506 421 H N 2.496 121.405 119.070 -0.270 0.000 2.791 421 H HA 0.426 4.981 4.556 -0.003 0.000 0.272 421 H C -2.770 172.437 175.328 -0.202 0.000 1.188 421 H CA -2.181 53.665 56.048 -0.336 0.000 1.436 421 H CB 1.013 30.368 29.762 -0.678 0.000 1.467 421 H HN 0.184 nan 8.280 nan 0.000 0.500 422 P HA -0.137 nan 4.420 nan 0.000 0.262 422 P C -0.028 177.243 177.300 -0.048 0.000 1.182 422 P CA 0.445 63.510 63.100 -0.059 0.000 0.761 422 P CB 0.551 32.208 31.700 -0.073 0.000 0.795 423 N N -1.387 117.324 118.700 0.020 0.000 2.828 423 N HA -0.146 4.593 4.740 -0.003 0.000 0.248 423 N C 0.102 175.680 175.510 0.113 0.000 1.044 423 N CA 1.374 54.468 53.050 0.073 0.000 0.851 423 N CB -2.130 36.400 38.487 0.072 0.000 1.136 423 N HN 0.663 nan 8.380 nan 0.000 0.572 424 S N -0.452 115.294 115.700 0.076 0.000 2.614 424 S HA 0.684 5.152 4.470 -0.003 0.000 0.265 424 S C 0.831 175.583 174.600 0.253 0.000 1.303 424 S CA 0.365 58.662 58.200 0.160 0.000 1.000 424 S CB 2.135 65.439 63.200 0.175 0.000 0.935 424 S HN 1.195 nan 8.310 nan 0.000 0.551 425 G N 0.102 109.076 108.800 0.291 0.000 2.653 425 G HA2 0.461 4.420 3.960 -0.003 0.000 0.656 425 G HA3 0.461 4.420 3.960 -0.003 0.000 0.656 425 G C -1.454 173.475 174.900 0.049 0.000 1.419 425 G CA -0.475 44.769 45.100 0.240 0.000 0.862 425 G HN 1.834 nan 8.290 nan 0.000 0.639 426 L N -1.282 120.023 121.223 0.136 0.000 2.838 426 L HA 1.075 5.414 4.340 -0.003 0.000 0.266 426 L C -0.273 176.694 176.870 0.162 0.000 1.040 426 L CA -0.895 53.933 54.840 -0.019 0.000 0.906 426 L CB 1.350 43.373 42.059 -0.059 0.000 1.501 426 L HN 2.350 nan 8.230 nan 0.000 0.407 427 A N 0.064 122.888 122.820 0.008 0.000 2.446 427 A HA 0.784 5.102 4.320 -0.003 0.000 0.282 427 A C -0.619 176.755 177.584 -0.351 0.000 1.102 427 A CA -0.325 51.515 52.037 -0.329 0.000 0.737 427 A CB 1.046 19.357 19.000 -1.149 0.000 1.212 427 A HN 0.717 nan 8.150 nan 0.000 0.434 428 T N 2.974 117.198 114.554 -0.549 0.000 2.799 428 T HA 0.617 4.966 4.350 -0.003 0.000 0.286 428 T C -0.328 173.919 174.700 -0.755 0.000 0.973 428 T CA 0.021 61.704 62.100 -0.696 0.000 1.035 428 T CB 0.664 68.877 68.868 -1.091 0.000 0.932 428 T HN 0.652 nan 8.240 nan 0.000 0.469 429 I N 4.856 125.158 120.570 -0.448 0.000 2.656 429 I HA 0.674 4.842 4.170 -0.003 0.000 0.292 429 I C -1.323 174.648 176.117 -0.243 0.000 1.144 429 I CA -1.339 59.766 61.300 -0.325 0.000 1.038 429 I CB 1.515 39.440 38.000 -0.126 0.000 1.244 429 I HN 0.770 nan 8.210 nan 0.000 0.420 430 M N 4.975 124.444 119.600 -0.217 0.000 2.531 430 M HA 0.660 5.138 4.480 -0.003 0.000 0.286 430 M C -1.595 174.673 176.300 -0.053 0.000 1.232 430 M CA -0.573 54.643 55.300 -0.139 0.000 0.877 430 M CB 2.146 34.639 32.600 -0.178 0.000 1.726 430 M HN 0.424 nan 8.290 nan 0.000 0.463 431 S N 0.228 115.934 115.700 0.009 0.000 2.548 431 S HA 0.385 4.854 4.470 -0.003 0.000 0.276 431 S C -0.557 174.163 174.600 0.199 0.000 1.129 431 S CA -0.451 57.801 58.200 0.086 0.000 0.931 431 S CB 1.548 64.786 63.200 0.063 0.000 1.068 431 S HN 0.910 nan 8.310 nan 0.000 0.480 432 D N 2.905 123.485 120.400 0.300 0.000 2.339 432 D HA 0.233 4.871 4.640 -0.003 0.000 0.217 432 D C 0.808 177.350 176.300 0.403 0.000 1.050 432 D CA 0.127 54.461 54.000 0.557 0.000 0.856 432 D CB 0.124 41.296 40.800 0.621 0.000 0.922 432 D HN 0.536 nan 8.370 nan 0.000 0.518 433 G N -0.118 108.821 108.800 0.231 0.000 3.247 433 G HA2 0.515 4.473 3.960 -0.003 0.000 0.226 433 G HA3 0.515 4.473 3.960 -0.003 0.000 0.226 433 G C -2.806 172.144 174.900 0.084 0.000 1.220 433 G CA -1.329 43.850 45.100 0.133 0.000 0.875 433 G HN -0.097 nan 8.290 nan 0.000 0.606 434 P HA 0.189 nan 4.420 nan 0.000 0.266 434 P C 0.715 178.034 177.300 0.032 0.000 1.193 434 P CA 0.286 63.410 63.100 0.040 0.000 0.770 434 P CB 0.384 32.109 31.700 0.043 0.000 0.836 435 G N 1.046 109.857 108.800 0.019 0.000 2.712 435 G HA2 0.464 4.422 3.960 -0.003 0.000 0.258 435 G HA3 0.464 4.422 3.960 -0.003 0.000 0.258 435 G C 0.218 175.107 174.900 -0.018 0.000 1.241 435 G CA 0.316 45.420 45.100 0.007 0.000 0.923 435 G HN 0.778 nan 8.290 nan 0.000 0.548 436 G N -1.398 107.381 108.800 -0.035 0.000 2.336 436 G HA2 0.514 4.473 3.960 -0.003 0.000 0.286 436 G HA3 0.514 4.473 3.960 -0.003 0.000 0.286 436 G C -1.474 173.374 174.900 -0.085 0.000 1.269 436 G CA -0.608 44.450 45.100 -0.070 0.000 0.873 436 G HN 0.706 nan 8.290 nan 0.000 0.494 437 E N -0.611 119.514 120.200 -0.125 0.000 2.393 437 E HA 0.656 5.004 4.350 -0.003 0.000 0.273 437 E C -1.095 175.406 176.600 -0.165 0.000 0.918 437 E CA -0.909 55.393 56.400 -0.165 0.000 0.773 437 E CB 3.061 32.626 29.700 -0.225 0.000 1.275 437 E HN 0.475 nan 8.360 nan 0.000 0.451 438 K N 1.531 121.819 120.400 -0.186 0.000 2.535 438 K HA 0.276 4.594 4.320 -0.003 0.000 0.251 438 K C -1.638 174.865 176.600 -0.163 0.000 0.942 438 K CA -0.675 55.541 56.287 -0.119 0.000 0.798 438 K CB 1.152 33.601 32.500 -0.084 0.000 1.267 438 K HN 0.445 nan 8.250 nan 0.000 0.434 439 W N 5.276 126.556 121.300 -0.032 0.000 2.303 439 W HA 0.258 4.916 4.660 -0.002 0.000 0.318 439 W C 0.215 176.789 176.519 0.091 0.000 1.362 439 W CA -0.003 57.384 57.345 0.070 0.000 1.234 439 W CB 0.567 30.081 29.460 0.089 0.000 1.248 439 W HN 0.242 nan 8.180 nan 0.000 0.546 440 M N 3.448 123.239 119.600 0.318 0.000 2.470 440 M HA 0.181 4.660 4.480 -0.003 0.000 0.285 440 M C -1.487 174.677 176.300 -0.228 0.000 1.213 440 M CA -1.225 53.910 55.300 -0.275 0.000 0.901 440 M CB 2.498 34.801 32.600 -0.496 0.000 1.718 440 M HN 0.277 nan 8.290 nan 0.000 0.469 441 Y N 2.068 121.869 120.300 -0.832 0.000 2.341 441 Y HA 0.456 5.005 4.550 -0.003 0.000 0.340 441 Y C 0.408 176.030 175.900 -0.463 0.000 0.997 441 Y CA -0.469 56.928 58.100 -1.171 0.000 1.149 441 Y CB 0.998 38.509 38.460 -1.583 0.000 1.171 441 Y HN 0.434 nan 8.280 nan 0.000 0.494 442 V N 2.728 122.161 119.914 -0.802 0.000 3.621 442 V HA 0.648 4.766 4.120 -0.003 0.000 0.285 442 V C 0.528 176.257 176.094 -0.608 0.000 1.346 442 V CA 0.263 62.258 62.300 -0.509 0.000 1.104 442 V CB -0.499 31.134 31.823 -0.318 0.000 0.913 442 V HN 1.306 nan 8.190 nan 0.000 0.432 443 G N 0.177 108.167 108.800 -1.350 0.000 3.187 443 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.682 443 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.682 443 G C -0.263 174.433 174.900 -0.341 0.000 1.266 443 G CA 0.019 44.693 45.100 -0.711 0.000 0.902 443 G HN 0.164 nan 8.290 nan 0.000 0.589 444 Q N 0.637 120.438 119.800 0.001 0.000 2.152 444 Q HA -0.211 4.128 4.340 -0.003 0.000 0.206 444 Q C 2.529 178.568 176.000 0.064 0.000 0.985 444 Q CA 1.840 57.718 55.803 0.125 0.000 0.863 444 Q CB -0.075 28.780 28.738 0.196 0.000 0.904 444 Q HN 0.800 nan 8.270 nan 0.000 0.422 445 N N 0.175 118.910 118.700 0.059 0.000 2.520 445 N HA -0.143 4.596 4.740 -0.003 0.000 0.185 445 N C 0.747 176.300 175.510 0.071 0.000 1.068 445 N CA 0.826 53.917 53.050 0.069 0.000 0.911 445 N CB 0.064 38.599 38.487 0.080 0.000 0.961 445 N HN 0.077 nan 8.380 nan 0.000 0.446 446 K N 0.558 120.983 120.400 0.041 0.000 2.374 446 K HA 0.258 4.576 4.320 -0.003 0.000 0.196 446 K C 0.353 176.956 176.600 0.006 0.000 1.023 446 K CA -0.178 56.151 56.287 0.070 0.000 1.103 446 K CB 0.001 32.539 32.500 0.064 0.000 0.848 446 K HN 0.265 nan 8.250 nan 0.000 0.528 447 A N 0.938 123.760 122.820 0.002 0.000 2.591 447 A HA 0.302 4.621 4.320 -0.003 0.000 0.244 447 A C 1.392 178.988 177.584 0.019 0.000 1.031 447 A CA 1.320 53.360 52.037 0.005 0.000 0.767 447 A CB -0.583 18.441 19.000 0.039 0.000 0.942 447 A HN 0.585 nan 8.150 nan 0.000 0.514 448 G N 1.383 110.182 108.800 -0.003 0.000 2.225 448 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.254 448 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.254 448 G C 0.331 175.255 174.900 0.040 0.000 0.988 448 G CA 0.543 45.652 45.100 0.015 0.000 0.625 448 G HN 0.998 nan 8.290 nan 0.000 0.527 449 Q N -0.078 119.762 119.800 0.066 0.000 2.421 449 Q HA 0.480 4.818 4.340 -0.003 0.000 0.255 449 Q C -0.021 176.096 176.000 0.196 0.000 1.013 449 Q CA 0.085 56.001 55.803 0.189 0.000 0.895 449 Q CB 1.710 30.685 28.738 0.396 0.000 1.271 449 Q HN 0.212 nan 8.270 nan 0.000 0.460 450 V N 2.321 122.420 119.914 0.309 0.000 2.370 450 V HA 0.275 4.393 4.120 -0.003 0.000 0.283 450 V C -0.928 175.490 176.094 0.541 0.000 1.023 450 V CA -0.633 61.841 62.300 0.290 0.000 0.857 450 V CB 0.470 32.393 31.823 0.166 0.000 0.985 450 V HN 0.629 nan 8.190 nan 0.000 0.443 451 W N 3.965 125.362 121.300 0.161 0.000 2.639 451 W HA 0.703 5.362 4.660 -0.002 0.000 0.347 451 W C 0.231 177.045 176.519 0.492 0.000 1.067 451 W CA -0.861 56.662 57.345 0.297 0.000 1.218 451 W CB 1.259 30.909 29.460 0.316 0.000 1.393 451 W HN 0.810 nan 8.180 nan 0.000 0.557 452 H N -1.473 117.844 119.070 0.411 0.000 2.907 452 H HA 0.485 5.039 4.556 -0.003 0.000 0.361 452 H C -1.203 174.056 175.328 -0.115 0.000 1.194 452 H CA -1.158 55.065 56.048 0.292 0.000 1.152 452 H CB 1.886 31.698 29.762 0.084 0.000 1.867 452 H HN 0.145 nan 8.280 nan 0.000 0.561 453 D N 1.459 121.364 120.400 -0.826 0.000 2.365 453 D HA 0.012 4.651 4.640 -0.003 0.000 0.237 453 D C 0.812 176.594 176.300 -0.863 0.000 1.190 453 D CA -0.292 52.983 54.000 -1.209 0.000 0.867 453 D CB 0.519 40.490 40.800 -1.381 0.000 1.050 453 D HN 0.670 nan 8.370 nan 0.000 0.491 454 I N 3.054 123.121 120.570 -0.837 0.000 2.756 454 I HA -0.219 3.949 4.170 -0.003 0.000 0.262 454 I C 1.695 177.581 176.117 -0.385 0.000 1.225 454 I CA 1.241 62.164 61.300 -0.629 0.000 1.472 454 I CB 0.175 37.847 38.000 -0.547 0.000 1.094 454 I HN 0.484 nan 8.210 nan 0.000 0.454 455 T N -2.880 111.441 114.554 -0.389 0.000 3.088 455 T HA 0.168 4.517 4.350 -0.003 0.000 0.259 455 T C 1.601 176.165 174.700 -0.226 0.000 1.122 455 T CA 0.564 62.506 62.100 -0.263 0.000 1.095 455 T CB 0.182 68.899 68.868 -0.252 0.000 0.930 455 T HN 0.511 nan 8.240 nan 0.000 0.508 456 G N 1.753 110.387 108.800 -0.276 0.000 2.184 456 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.264 456 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.264 456 G C 0.960 175.759 174.900 -0.168 0.000 0.975 456 G CA 0.393 45.379 45.100 -0.190 0.000 0.642 456 G HN 0.510 nan 8.290 nan 0.000 0.536 457 N N 0.085 118.664 118.700 -0.202 0.000 2.188 457 N HA -0.013 4.725 4.740 -0.003 0.000 0.184 457 N C 0.870 176.311 175.510 -0.115 0.000 1.018 457 N CA 1.026 53.992 53.050 -0.140 0.000 0.858 457 N CB -0.018 38.388 38.487 -0.135 0.000 0.989 457 N HN 0.323 nan 8.380 nan 0.000 0.426 458 K N 1.471 121.764 120.400 -0.178 0.000 2.339 458 K HA 0.389 4.707 4.320 -0.003 0.000 0.264 458 K C -2.433 174.131 176.600 -0.060 0.000 0.986 458 K CA -1.906 54.342 56.287 -0.065 0.000 0.866 458 K CB 1.865 34.398 32.500 0.056 0.000 1.103 458 K HN -0.051 nan 8.250 nan 0.000 0.441 459 P HA 0.248 nan 4.420 nan 0.000 0.272 459 P C 0.120 177.498 177.300 0.130 0.000 1.240 459 P CA 0.147 63.271 63.100 0.041 0.000 0.791 459 P CB 0.601 32.322 31.700 0.034 0.000 0.978 460 G N -0.401 108.486 108.800 0.145 0.000 2.631 460 G HA2 0.210 4.168 3.960 -0.003 0.000 0.504 460 G HA3 0.210 4.168 3.960 -0.003 0.000 0.504 460 G C -0.677 174.420 174.900 0.330 0.000 1.306 460 G CA -0.243 44.971 45.100 0.190 0.000 0.897 460 G HN 0.862 nan 8.290 nan 0.000 0.520 461 T N -3.678 111.033 114.554 0.262 0.000 2.838 461 T HA 0.828 5.177 4.350 -0.003 0.000 0.292 461 T C -0.873 173.858 174.700 0.051 0.000 1.113 461 T CA -0.196 62.085 62.100 0.302 0.000 1.008 461 T CB 2.221 71.210 68.868 0.201 0.000 1.259 461 T HN 1.773 nan 8.240 nan 0.000 0.520 462 V N 0.920 120.815 119.914 -0.031 0.000 2.760 462 V HA 0.617 4.735 4.120 -0.003 0.000 0.309 462 V C -0.333 175.646 176.094 -0.191 0.000 1.077 462 V CA -0.743 61.361 62.300 -0.326 0.000 0.910 462 V CB 2.344 33.700 31.823 -0.778 0.000 1.008 462 V HN 1.184 nan 8.190 nan 0.000 0.424 463 T N 5.514 119.927 114.554 -0.235 0.000 2.794 463 T HA 0.551 4.899 4.350 -0.003 0.000 0.280 463 T C -0.146 174.384 174.700 -0.283 0.000 0.987 463 T CA -0.385 61.611 62.100 -0.175 0.000 0.993 463 T CB 0.965 69.777 68.868 -0.094 0.000 0.939 463 T HN 0.325 nan 8.240 nan 0.000 0.449 464 I N 4.567 124.950 120.570 -0.312 0.000 2.556 464 I HA 0.150 4.319 4.170 -0.003 0.000 0.284 464 I C 0.962 177.005 176.117 -0.123 0.000 1.114 464 I CA -0.745 60.362 61.300 -0.321 0.000 1.418 464 I CB -0.314 37.437 38.000 -0.415 0.000 1.394 464 I HN 0.705 nan 8.210 nan 0.000 0.552 465 N N 5.430 124.116 118.700 -0.022 0.000 2.327 465 N HA 0.180 4.918 4.740 -0.003 0.000 0.257 465 N C 0.862 176.414 175.510 0.069 0.000 1.281 465 N CA 0.056 53.139 53.050 0.055 0.000 0.942 465 N CB 0.322 38.892 38.487 0.138 0.000 1.199 465 N HN 0.569 nan 8.380 nan 0.000 0.532 466 A N -0.578 122.282 122.820 0.066 0.000 2.024 466 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 466 A C 1.104 178.756 177.584 0.113 0.000 1.164 466 A CA 1.668 53.745 52.037 0.067 0.000 0.643 466 A CB -0.556 18.471 19.000 0.044 0.000 0.806 466 A HN 0.744 nan 8.150 nan 0.000 0.451 467 D N -1.797 118.713 120.400 0.183 0.000 2.349 467 D HA 0.271 4.910 4.640 -0.003 0.000 0.214 467 D C 1.254 177.816 176.300 0.436 0.000 1.063 467 D CA 1.006 55.188 54.000 0.303 0.000 0.847 467 D CB 0.268 41.260 40.800 0.320 0.000 0.933 467 D HN 0.603 nan 8.370 nan 0.000 0.513 468 G N 0.695 109.648 108.800 0.255 0.000 2.131 468 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.223 468 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.223 468 G C -0.383 174.461 174.900 -0.094 0.000 0.990 468 G CA -0.391 44.712 45.100 0.006 0.000 0.671 468 G HN 0.118 nan 8.290 nan 0.000 0.521 469 W N 0.133 121.488 121.300 0.091 0.000 2.578 469 W HA 0.825 5.484 4.660 -0.002 0.000 0.346 469 W C 0.263 176.787 176.519 0.008 0.000 1.075 469 W CA 0.038 57.472 57.345 0.149 0.000 1.233 469 W CB 2.022 31.648 29.460 0.276 0.000 1.358 469 W HN 0.735 nan 8.180 nan 0.000 0.574 470 A N 1.746 124.599 122.820 0.055 0.000 2.594 470 A HA 0.531 4.849 4.320 -0.003 0.000 0.291 470 A C -1.461 175.444 177.584 -1.131 0.000 1.105 470 A CA -0.842 50.798 52.037 -0.660 0.000 0.694 470 A CB 1.597 19.816 19.000 -1.302 0.000 1.291 470 A HN 0.492 nan 8.150 nan 0.000 0.410 471 N N 0.819 118.492 118.700 -1.712 0.000 2.645 471 N HA 0.496 5.234 4.740 -0.003 0.000 0.233 471 N C -1.447 173.383 175.510 -1.134 0.000 1.058 471 N CA -0.065 51.991 53.050 -1.656 0.000 0.942 471 N CB -0.590 36.823 38.487 -1.790 0.000 1.210 471 N HN 0.388 nan 8.380 nan 0.000 0.512 472 F N 0.567 120.088 119.950 -0.714 0.000 2.382 472 F HA 0.371 4.897 4.527 -0.002 0.000 0.331 472 F C 1.386 176.905 175.800 -0.467 0.000 1.121 472 F CA -0.352 57.197 58.000 -0.752 0.000 1.183 472 F CB 1.013 39.638 39.000 -0.626 0.000 1.207 472 F HN 0.259 nan 8.300 nan 0.000 0.555 473 S N 0.885 116.510 115.700 -0.125 0.000 2.634 473 S HA 0.884 5.352 4.470 -0.003 0.000 0.296 473 S C -1.139 173.621 174.600 0.267 0.000 1.104 473 S CA -0.850 57.376 58.200 0.044 0.000 0.920 473 S CB 1.954 65.151 63.200 -0.004 0.000 1.111 473 S HN 0.655 nan 8.310 nan 0.000 0.493 474 V N 0.863 120.852 119.914 0.125 0.000 3.087 474 V HA 0.505 4.623 4.120 -0.003 0.000 0.306 474 V C -1.439 174.685 176.094 0.050 0.000 1.187 474 V CA -0.893 61.465 62.300 0.098 0.000 0.999 474 V CB 2.277 34.123 31.823 0.039 0.000 1.049 474 V HN 1.032 nan 8.190 nan 0.000 0.431 475 N N 2.124 120.844 118.700 0.034 0.000 2.408 475 N HA 0.371 5.109 4.740 -0.003 0.000 0.260 475 N C 0.253 175.781 175.510 0.030 0.000 1.242 475 N CA 0.455 53.520 53.050 0.025 0.000 0.959 475 N CB 1.256 39.754 38.487 0.017 0.000 1.201 475 N HN 0.989 nan 8.380 nan 0.000 0.511 476 G N -1.372 107.446 108.800 0.030 0.000 2.432 476 G HA2 0.328 4.287 3.960 -0.003 0.000 0.239 476 G HA3 0.328 4.287 3.960 -0.003 0.000 0.239 476 G C 0.801 175.746 174.900 0.075 0.000 1.291 476 G CA 0.173 45.298 45.100 0.043 0.000 0.863 476 G HN 0.762 nan 8.290 nan 0.000 0.560 477 G N -0.395 108.491 108.800 0.143 0.000 2.395 477 G HA2 0.023 3.982 3.960 -0.003 0.000 0.300 477 G HA3 0.023 3.982 3.960 -0.003 0.000 0.300 477 G C 0.344 175.413 174.900 0.281 0.000 0.998 477 G CA 0.986 46.276 45.100 0.317 0.000 1.046 477 G HN 1.384 nan 8.290 nan 0.000 0.513 478 S N -2.217 113.565 115.700 0.138 0.000 2.596 478 S HA 0.748 5.217 4.470 -0.003 0.000 0.270 478 S C -0.726 173.851 174.600 -0.038 0.000 1.155 478 S CA 0.120 58.344 58.200 0.041 0.000 0.827 478 S CB 2.342 65.555 63.200 0.021 0.000 1.130 478 S HN 1.499 nan 8.310 nan 0.000 0.467 479 V N 1.827 121.686 119.914 -0.091 0.000 2.680 479 V HA 0.888 5.007 4.120 -0.003 0.000 0.309 479 V C -0.742 175.250 176.094 -0.170 0.000 1.052 479 V CA -0.068 62.147 62.300 -0.142 0.000 0.908 479 V CB 2.036 33.759 31.823 -0.167 0.000 1.001 479 V HN 0.881 nan 8.190 nan 0.000 0.431 480 S N 5.759 121.338 115.700 -0.203 0.000 2.542 480 S HA 0.733 5.201 4.470 -0.003 0.000 0.293 480 S C -0.885 173.476 174.600 -0.398 0.000 1.089 480 S CA -0.451 57.540 58.200 -0.348 0.000 0.961 480 S CB 1.586 64.597 63.200 -0.315 0.000 1.062 480 S HN 0.626 nan 8.310 nan 0.000 0.483 481 I N 2.309 122.550 120.570 -0.548 0.000 2.476 481 I HA 0.326 4.494 4.170 -0.003 0.000 0.281 481 I C -1.430 174.366 176.117 -0.536 0.000 1.040 481 I CA -0.340 60.704 61.300 -0.426 0.000 1.094 481 I CB 1.094 38.900 38.000 -0.322 0.000 1.219 481 I HN 0.564 nan 8.210 nan 0.000 0.450 482 W N 6.905 128.050 121.300 -0.258 0.000 2.365 482 W HA 0.609 5.268 4.660 -0.002 0.000 0.316 482 W C -0.062 176.246 176.519 -0.352 0.000 1.164 482 W CA -0.523 56.742 57.345 -0.132 0.000 1.204 482 W CB 1.355 30.961 29.460 0.243 0.000 1.213 482 W HN 0.211 nan 8.180 nan 0.000 0.539 483 V N 0.207 119.852 119.914 -0.449 0.000 3.114 483 V HA 0.479 4.597 4.120 -0.003 0.000 0.308 483 V C -0.294 175.166 176.094 -1.057 0.000 1.168 483 V CA -2.131 59.486 62.300 -1.137 0.000 1.015 483 V CB 1.638 32.505 31.823 -1.593 0.000 1.050 483 V HN 0.503 nan 8.190 nan 0.000 0.433 484 K N 2.664 122.267 120.400 -1.328 0.000 2.466 484 K HA 0.062 4.380 4.320 -0.003 0.000 0.278 484 K C 0.509 177.047 176.600 -0.104 0.000 1.048 484 K CA -0.023 55.881 56.287 -0.638 0.000 1.088 484 K CB 0.366 32.751 32.500 -0.192 0.000 0.884 484 K HN 0.903 nan 8.250 nan 0.000 0.478 485 R N 0.000 120.535 120.500 0.058 0.000 2.786 485 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 485 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 485 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 485 R HN 0.000 nan 8.270 nan 0.000 0.535