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 1ce8_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3 K N 5.215 125.619 120.400 0.008 0.000 2.266 3 K HA 0.520 4.841 4.320 0.002 0.000 0.274 3 K C 0.042 176.651 176.600 0.015 0.000 1.090 3 K CA -0.442 55.851 56.287 0.010 0.000 0.925 3 K CB 1.276 33.781 32.500 0.008 0.000 1.225 3 K HN 0.446 nan 8.250 nan 0.000 0.458 4 S N 1.503 117.215 115.700 0.020 0.000 2.603 4 S HA 0.578 5.049 4.470 0.002 0.000 0.268 4 S C -0.190 174.430 174.600 0.034 0.000 1.317 4 S CA -0.624 57.596 58.200 0.034 0.000 1.012 4 S CB 1.097 64.323 63.200 0.043 0.000 0.926 4 S HN 0.694 nan 8.310 nan 0.000 0.539 5 A N 1.042 123.890 122.820 0.046 0.000 2.587 5 A HA 0.841 5.162 4.320 0.002 0.000 0.293 5 A C -1.560 176.053 177.584 0.048 0.000 1.087 5 A CA -0.690 51.367 52.037 0.034 0.000 0.692 5 A CB 1.331 20.340 19.000 0.014 0.000 1.291 5 A HN 0.825 nan 8.150 nan 0.000 0.407 6 L N 0.613 121.849 121.223 0.021 0.000 2.505 6 L HA 0.869 5.210 4.340 0.002 0.000 0.259 6 L C -2.117 174.739 176.870 -0.022 0.000 0.952 6 L CA -0.484 54.347 54.840 -0.015 0.000 0.840 6 L CB 2.011 44.059 42.059 -0.018 0.000 1.358 6 L HN 0.957 nan 8.230 nan 0.000 0.409 7 L N 4.963 126.176 121.223 -0.017 0.000 2.356 7 L HA 0.921 5.262 4.340 0.002 0.000 0.277 7 L C -1.635 175.294 176.870 0.099 0.000 0.996 7 L CA -0.315 54.551 54.840 0.043 0.000 0.822 7 L CB 2.010 44.099 42.059 0.051 0.000 1.256 7 L HN 0.510 nan 8.230 nan 0.000 0.413 8 V N 5.721 125.675 119.914 0.067 0.000 2.760 8 V HA 0.479 4.600 4.120 0.002 0.000 0.309 8 V C -0.041 176.101 176.094 0.080 0.000 1.077 8 V CA -0.596 61.740 62.300 0.060 0.000 0.910 8 V CB 1.936 33.758 31.823 -0.003 0.000 1.008 8 V HN 0.713 nan 8.190 nan 0.000 0.424 9 L N 2.050 123.339 121.223 0.109 0.000 2.431 9 L HA 0.476 4.817 4.340 0.002 0.000 0.260 9 L C 1.620 178.527 176.870 0.061 0.000 1.098 9 L CA -0.379 54.521 54.840 0.100 0.000 0.800 9 L CB 0.759 42.910 42.059 0.153 0.000 1.210 9 L HN 0.689 nan 8.230 nan 0.000 0.465 10 E N 0.857 121.096 120.200 0.064 0.000 2.035 10 E HA -0.295 4.056 4.350 0.002 0.000 0.204 10 E C 1.312 177.939 176.600 0.046 0.000 1.025 10 E CA 2.047 58.483 56.400 0.060 0.000 0.835 10 E CB -0.062 29.680 29.700 0.070 0.000 0.764 10 E HN 0.866 nan 8.360 nan 0.000 0.457 11 D N -0.625 119.803 120.400 0.047 0.000 2.393 11 D HA -0.135 4.506 4.640 0.002 0.000 0.220 11 D C 1.156 177.464 176.300 0.013 0.000 0.974 11 D CA 1.268 55.287 54.000 0.032 0.000 0.931 11 D CB -0.346 40.475 40.800 0.036 0.000 0.889 11 D HN 0.422 nan 8.370 nan 0.000 0.512 12 G N -0.991 107.815 108.800 0.011 0.000 2.141 12 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 12 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 12 G C 0.275 175.143 174.900 -0.053 0.000 0.982 12 G CA 0.357 45.450 45.100 -0.012 0.000 0.662 12 G HN 0.507 nan 8.290 nan 0.000 0.527 13 T N 1.549 116.069 114.554 -0.057 0.000 2.814 13 T HA 0.506 4.857 4.350 0.002 0.000 0.297 13 T C 0.376 174.896 174.700 -0.300 0.000 0.956 13 T CA 0.237 62.228 62.100 -0.182 0.000 1.123 13 T CB 1.129 69.903 68.868 -0.157 0.000 0.902 13 T HN 0.495 nan 8.240 nan 0.000 0.528 14 Q N 1.971 121.480 119.800 -0.484 0.000 2.306 14 Q HA 0.615 4.956 4.340 0.002 0.000 0.265 14 Q C -1.278 174.215 176.000 -0.845 0.000 1.022 14 Q CA -0.723 54.780 55.803 -0.500 0.000 0.853 14 Q CB 1.848 30.387 28.738 -0.331 0.000 1.327 14 Q HN 0.575 nan 8.270 nan 0.000 0.449 15 F N 0.983 120.763 119.950 -0.283 0.000 2.659 15 F HA 0.284 4.812 4.527 0.001 0.000 0.342 15 F C -0.222 175.398 175.800 -0.301 0.000 1.168 15 F CA -0.843 57.031 58.000 -0.211 0.000 1.003 15 F CB 1.167 40.092 39.000 -0.125 0.000 1.267 15 F HN 0.426 nan 8.300 nan 0.000 0.463 16 H N 2.087 121.214 119.070 0.095 0.000 2.620 16 H HA 0.646 5.203 4.556 0.002 0.000 0.313 16 H C 0.307 175.665 175.328 0.050 0.000 1.075 16 H CA -0.087 55.993 56.048 0.053 0.000 1.397 16 H CB 1.660 31.431 29.762 0.015 0.000 1.446 16 H HN 0.878 nan 8.280 nan 0.000 0.493 17 G N 2.007 110.883 108.800 0.125 0.000 3.107 17 G HA2 0.419 4.380 3.960 0.002 0.000 0.233 17 G HA3 0.419 4.380 3.960 0.002 0.000 0.233 17 G C -0.834 174.096 174.900 0.050 0.000 1.168 17 G CA -0.825 44.317 45.100 0.070 0.000 0.801 17 G HN 0.558 nan 8.290 nan 0.000 0.605 18 R N -0.801 119.713 120.500 0.022 0.000 2.750 18 R HA 0.730 5.071 4.340 0.002 0.000 0.281 18 R C -0.710 175.592 176.300 0.005 0.000 0.972 18 R CA -0.452 55.657 56.100 0.015 0.000 0.912 18 R CB 1.911 32.216 30.300 0.008 0.000 1.187 18 R HN 0.743 nan 8.270 nan 0.000 0.464 19 A N 3.936 126.760 122.820 0.007 0.000 2.328 19 A HA 0.413 4.734 4.320 0.002 0.000 0.284 19 A C 0.626 178.210 177.584 0.000 0.000 1.160 19 A CA -0.710 51.328 52.037 0.002 0.000 0.818 19 A CB -0.146 18.857 19.000 0.006 0.000 1.087 19 A HN 0.873 nan 8.150 nan 0.000 0.504 20 I N -0.036 120.532 120.570 -0.003 0.000 4.442 20 I HA 0.451 4.622 4.170 0.002 0.000 0.331 20 I C 0.724 176.846 176.117 0.008 0.000 1.364 20 I CA 0.146 61.445 61.300 -0.002 0.000 1.207 20 I CB 0.292 38.283 38.000 -0.014 0.000 1.298 20 I HN 0.545 nan 8.210 nan 0.000 0.463 21 G N 1.103 109.908 108.800 0.008 0.000 3.135 21 G HA2 0.783 4.744 3.960 0.002 0.000 0.159 21 G HA3 0.783 4.744 3.960 0.002 0.000 0.159 21 G C -0.394 174.514 174.900 0.014 0.000 1.244 21 G CA -0.255 44.856 45.100 0.018 0.000 0.965 21 G HN 0.314 nan 8.290 nan 0.000 0.599 22 A N -1.046 121.782 122.820 0.012 0.000 2.327 22 A HA 0.602 4.923 4.320 0.002 0.000 0.255 22 A C 0.528 178.114 177.584 0.003 0.000 1.099 22 A CA 0.170 52.210 52.037 0.006 0.000 0.801 22 A CB -0.107 18.895 19.000 0.003 0.000 1.062 22 A HN 0.550 nan 8.150 nan 0.000 0.496 23 T N 0.096 114.651 114.554 0.002 0.000 2.909 23 T HA 0.642 4.993 4.350 0.002 0.000 0.286 23 T C 0.585 175.286 174.700 0.001 0.000 1.002 23 T CA 0.788 62.889 62.100 0.002 0.000 1.074 23 T CB 1.164 70.033 68.868 0.003 0.000 0.984 23 T HN 2.019 nan 8.240 nan 0.000 0.495 24 G N 1.405 110.206 108.800 0.002 0.000 2.298 24 G HA2 0.312 4.273 3.960 0.002 0.000 0.309 24 G HA3 0.312 4.273 3.960 0.002 0.000 0.309 24 G C -0.673 174.227 174.900 -0.000 0.000 1.279 24 G CA -0.275 44.826 45.100 0.002 0.000 1.042 24 G HN 1.243 nan 8.290 nan 0.000 0.480 25 S N -0.973 114.726 115.700 -0.002 0.000 2.634 25 S HA 1.029 5.500 4.470 0.002 0.000 0.296 25 S C -0.230 174.362 174.600 -0.015 0.000 1.104 25 S CA 0.510 58.706 58.200 -0.007 0.000 0.920 25 S CB 1.980 65.179 63.200 -0.002 0.000 1.111 25 S HN 2.567 nan 8.310 nan 0.000 0.493 26 A N 0.752 123.554 122.820 -0.030 0.000 2.486 26 A HA 0.808 5.129 4.320 0.002 0.000 0.300 26 A C -1.402 176.129 177.584 -0.089 0.000 1.048 26 A CA -0.761 51.245 52.037 -0.051 0.000 0.696 26 A CB 1.734 20.703 19.000 -0.052 0.000 1.278 26 A HN 1.211 nan 8.150 nan 0.000 0.405 27 V N 1.171 121.001 119.914 -0.141 0.000 2.668 27 V HA 0.855 4.976 4.120 0.002 0.000 0.304 27 V C 0.442 176.169 176.094 -0.611 0.000 1.071 27 V CA 0.459 62.595 62.300 -0.274 0.000 0.894 27 V CB 1.548 33.273 31.823 -0.163 0.000 1.008 27 V HN 1.783 nan 8.190 nan 0.000 0.425 28 G N 3.077 111.414 108.800 -0.772 0.000 2.490 28 G HA2 0.492 4.453 3.960 0.002 0.000 0.308 28 G HA3 0.492 4.453 3.960 0.002 0.000 0.308 28 G C -1.580 172.978 174.900 -0.569 0.000 1.286 28 G CA -0.517 43.962 45.100 -1.036 0.000 0.825 28 G HN 0.629 nan 8.290 nan 0.000 0.479 29 E N -0.299 119.765 120.200 -0.225 0.000 2.283 29 E HA 0.483 4.834 4.350 0.002 0.000 0.278 29 E C -0.597 175.970 176.600 -0.056 0.000 1.027 29 E CA -0.444 55.947 56.400 -0.015 0.000 0.843 29 E CB 1.484 31.252 29.700 0.113 0.000 1.062 29 E HN 0.184 nan 8.360 nan 0.000 0.401 30 V N 5.693 125.581 119.914 -0.044 0.000 2.432 30 V HA 0.276 4.397 4.120 0.002 0.000 0.275 30 V C 0.303 176.362 176.094 -0.057 0.000 1.043 30 V CA -0.283 61.980 62.300 -0.062 0.000 0.925 30 V CB 0.890 32.684 31.823 -0.048 0.000 0.985 30 V HN 0.558 nan 8.190 nan 0.000 0.466 31 V N 2.911 122.759 119.914 -0.110 0.000 3.156 31 V HA 0.845 4.966 4.120 0.002 0.000 0.310 31 V C -1.040 174.979 176.094 -0.125 0.000 1.234 31 V CA -1.073 61.109 62.300 -0.196 0.000 1.065 31 V CB 2.247 33.777 31.823 -0.488 0.000 1.088 31 V HN 0.763 nan 8.190 nan 0.000 0.451 32 F N 0.452 120.325 119.950 -0.127 0.000 2.556 32 F HA 0.788 5.316 4.527 0.002 0.000 0.314 32 F C -1.024 174.803 175.800 0.044 0.000 1.106 32 F CA -1.109 56.844 58.000 -0.078 0.000 0.911 32 F CB 1.666 40.608 39.000 -0.097 0.000 1.190 32 F HN 0.655 nan 8.300 nan 0.000 0.448 33 N N 1.822 120.682 118.700 0.266 0.000 2.372 33 N HA 0.232 4.973 4.740 0.002 0.000 0.285 33 N C 0.302 175.987 175.510 0.292 0.000 1.008 33 N CA -0.030 53.178 53.050 0.264 0.000 0.880 33 N CB 2.194 40.761 38.487 0.134 0.000 1.239 33 N HN 0.923 nan 8.380 nan 0.000 0.484 34 T N -1.004 113.740 114.554 0.316 0.000 3.107 34 T HA 0.134 4.485 4.350 0.002 0.000 0.249 34 T C 0.411 175.220 174.700 0.183 0.000 1.096 34 T CA -0.169 62.079 62.100 0.247 0.000 1.012 34 T CB -0.224 68.803 68.868 0.265 0.000 0.977 34 T HN 0.267 nan 8.240 nan 0.000 0.527 35 S N 2.176 117.976 115.700 0.167 0.000 2.546 35 S HA 0.187 4.658 4.470 0.002 0.000 0.290 35 S C 1.091 175.760 174.600 0.115 0.000 1.262 35 S CA -0.168 58.106 58.200 0.124 0.000 1.083 35 S CB 0.208 63.473 63.200 0.109 0.000 0.859 35 S HN 0.455 nan 8.310 nan 0.000 0.495 36 M N 2.167 121.790 119.600 0.039 0.000 2.558 36 M HA 0.017 4.498 4.480 0.002 0.000 0.255 36 M C 0.808 177.078 176.300 -0.050 0.000 1.113 36 M CA 0.392 55.641 55.300 -0.085 0.000 1.097 36 M CB -0.288 32.102 32.600 -0.349 0.000 1.426 36 M HN 0.698 nan 8.290 nan 0.000 0.488 37 T N -3.559 111.004 114.554 0.015 0.000 2.865 37 T HA 0.673 5.024 4.350 0.002 0.000 0.294 37 T C 0.574 175.279 174.700 0.008 0.000 1.119 37 T CA -0.203 61.908 62.100 0.019 0.000 1.007 37 T CB 1.850 70.700 68.868 -0.031 0.000 1.225 37 T HN 0.274 nan 8.240 nan 0.000 0.515 38 G N 0.703 109.445 108.800 -0.097 0.000 2.248 38 G HA2 -0.277 3.684 3.960 0.002 0.000 0.263 38 G HA3 -0.277 3.684 3.960 0.002 0.000 0.263 38 G C 0.251 175.071 174.900 -0.133 0.000 1.082 38 G CA 0.661 45.667 45.100 -0.157 0.000 0.863 38 G HN 1.329 nan 8.290 nan 0.000 0.495 39 Y N -2.115 118.154 120.300 -0.052 0.000 2.263 39 Y HA 0.068 4.619 4.550 0.001 0.000 0.292 39 Y C 2.452 178.289 175.900 -0.105 0.000 1.130 39 Y CA 1.657 59.715 58.100 -0.070 0.000 1.179 39 Y CB -0.540 37.887 38.460 -0.055 0.000 0.998 39 Y HN 0.425 nan 8.280 nan 0.000 0.532 40 Q N 0.874 120.394 119.800 -0.467 0.000 2.020 40 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 40 Q C 1.871 177.776 176.000 -0.158 0.000 0.982 40 Q CA 2.183 57.803 55.803 -0.306 0.000 0.838 40 Q CB -0.058 28.403 28.738 -0.463 0.000 0.899 40 Q HN 0.618 nan 8.270 nan 0.000 0.423 41 E N 0.323 120.419 120.200 -0.174 0.000 2.171 41 E HA -0.202 4.149 4.350 0.002 0.000 0.197 41 E C 1.753 178.356 176.600 0.005 0.000 0.997 41 E CA 1.371 57.725 56.400 -0.077 0.000 0.810 41 E CB -0.101 29.546 29.700 -0.089 0.000 0.738 41 E HN 0.444 nan 8.360 nan 0.000 0.467 42 I N -0.157 120.410 120.570 -0.007 0.000 2.277 42 I HA -0.205 3.966 4.170 0.002 0.000 0.243 42 I C 1.922 178.038 176.117 -0.002 0.000 1.094 42 I CA 0.641 61.955 61.300 0.022 0.000 1.393 42 I CB -0.042 37.918 38.000 -0.067 0.000 1.078 42 I HN 0.078 nan 8.210 nan 0.000 0.417 43 L N 0.164 121.380 121.223 -0.011 0.000 1.994 43 L HA -0.202 4.139 4.340 0.002 0.000 0.208 43 L C 2.460 179.411 176.870 0.134 0.000 1.071 43 L CA 1.946 56.802 54.840 0.027 0.000 0.745 43 L CB -1.121 40.970 42.059 0.053 0.000 0.892 43 L HN 0.367 nan 8.230 nan 0.000 0.431 44 T N -3.280 111.353 114.554 0.132 0.000 3.400 44 T HA -0.072 4.279 4.350 0.002 0.000 0.254 44 T C 0.395 175.221 174.700 0.210 0.000 1.153 44 T CA -0.150 62.069 62.100 0.200 0.000 1.012 44 T CB -0.719 68.236 68.868 0.145 0.000 0.994 44 T HN 0.078 nan 8.240 nan 0.000 0.555 45 D N 1.901 122.430 120.400 0.215 0.000 2.313 45 D HA 0.283 4.924 4.640 0.002 0.000 0.239 45 D C -1.516 174.804 176.300 0.034 0.000 1.142 45 D CA -2.734 51.351 54.000 0.141 0.000 0.847 45 D CB 1.782 42.736 40.800 0.257 0.000 1.082 45 D HN -0.038 nan 8.370 nan 0.000 0.480 46 P HA -0.174 nan 4.420 nan 0.000 0.218 46 P C 1.290 178.529 177.300 -0.101 0.000 1.154 46 P CA 1.063 63.839 63.100 -0.540 0.000 0.872 46 P CB 0.178 31.553 31.700 -0.541 0.000 0.790 47 S N -2.191 113.455 115.700 -0.089 0.000 2.461 47 S HA -0.192 4.279 4.470 0.002 0.000 0.246 47 S C 1.119 175.624 174.600 -0.158 0.000 1.007 47 S CA 1.142 59.267 58.200 -0.125 0.000 0.976 47 S CB -1.056 62.004 63.200 -0.233 0.000 0.763 47 S HN 0.291 nan 8.310 nan 0.000 0.508 48 Y N 1.067 121.418 120.300 0.084 0.000 2.468 48 Y HA 0.345 4.896 4.550 0.002 0.000 0.268 48 Y C 1.254 177.221 175.900 0.111 0.000 1.177 48 Y CA -0.581 57.571 58.100 0.086 0.000 1.265 48 Y CB -0.203 38.289 38.460 0.054 0.000 1.103 48 Y HN 0.050 nan 8.280 nan 0.000 0.522 49 S N 1.350 117.196 115.700 0.243 0.000 2.558 49 S HA 0.008 4.479 4.470 0.002 0.000 0.293 49 S C 1.002 175.719 174.600 0.195 0.000 1.292 49 S CA -0.109 58.230 58.200 0.232 0.000 1.063 49 S CB 0.125 63.463 63.200 0.230 0.000 0.831 49 S HN 0.627 nan 8.310 nan 0.000 0.499 50 R N 0.831 121.428 120.500 0.162 0.000 3.953 50 R HA -0.164 4.177 4.340 0.002 0.000 0.340 50 R C -0.381 175.953 176.300 0.058 0.000 1.195 50 R CA 1.010 57.193 56.100 0.139 0.000 0.929 50 R CB -2.130 28.359 30.300 0.316 0.000 1.402 50 R HN 0.775 nan 8.270 nan 0.000 0.540 51 Q N 0.132 119.975 119.800 0.073 0.000 2.365 51 Q HA 0.584 4.925 4.340 0.002 0.000 0.269 51 Q C -0.435 175.558 176.000 -0.012 0.000 1.061 51 Q CA -0.772 55.057 55.803 0.043 0.000 0.816 51 Q CB 2.161 30.989 28.738 0.150 0.000 1.325 51 Q HN 0.130 nan 8.270 nan 0.000 0.446 52 I N 2.654 123.182 120.570 -0.071 0.000 2.312 52 I HA 0.220 4.391 4.170 0.002 0.000 0.290 52 I C -0.710 175.339 176.117 -0.113 0.000 1.008 52 I CA -0.678 60.564 61.300 -0.096 0.000 1.226 52 I CB 1.299 39.227 38.000 -0.118 0.000 1.371 52 I HN 0.277 nan 8.210 nan 0.000 0.468 53 V N 5.974 125.804 119.914 -0.139 0.000 2.385 53 V HA 0.239 4.360 4.120 0.002 0.000 0.269 53 V C 0.270 176.271 176.094 -0.154 0.000 1.043 53 V CA -0.324 61.859 62.300 -0.195 0.000 0.906 53 V CB 1.071 32.708 31.823 -0.310 0.000 0.995 53 V HN 0.678 nan 8.190 nan 0.000 0.467 54 T N 7.027 121.507 114.554 -0.124 0.000 2.758 54 T HA 0.600 4.951 4.350 0.002 0.000 0.285 54 T C -0.247 174.429 174.700 -0.041 0.000 0.981 54 T CA -0.303 61.738 62.100 -0.098 0.000 0.965 54 T CB 0.810 69.619 68.868 -0.099 0.000 0.927 54 T HN 0.342 nan 8.240 nan 0.000 0.448 55 L N 3.293 124.481 121.223 -0.059 0.000 2.289 55 L HA 0.321 4.662 4.340 0.002 0.000 0.285 55 L C 2.034 178.889 176.870 -0.025 0.000 1.049 55 L CA -0.684 54.151 54.840 -0.008 0.000 0.804 55 L CB 1.460 43.517 42.059 -0.004 0.000 1.195 55 L HN 0.827 nan 8.230 nan 0.000 0.428 56 T N -0.254 114.316 114.554 0.027 0.000 2.857 56 T HA -0.184 4.167 4.350 0.002 0.000 0.266 56 T C 0.670 175.365 174.700 -0.008 0.000 1.048 56 T CA 0.615 62.700 62.100 -0.025 0.000 1.139 56 T CB -0.273 68.586 68.868 -0.015 0.000 0.874 56 T HN 0.329 nan 8.240 nan 0.000 0.455 57 Y N 5.386 125.664 120.300 -0.036 0.000 2.569 57 Y HA 0.242 4.793 4.550 0.001 0.000 0.332 57 Y C -1.521 174.326 175.900 -0.089 0.000 1.120 57 Y CA -3.060 55.016 58.100 -0.041 0.000 1.416 57 Y CB 0.882 39.346 38.460 0.008 0.000 1.210 57 Y HN 0.008 nan 8.280 nan 0.000 0.528 58 P HA -0.196 nan 4.420 nan 0.000 0.215 58 P C -0.291 176.537 177.300 -0.787 0.000 1.153 58 P CA 1.645 64.263 63.100 -0.804 0.000 0.853 58 P CB 0.135 31.389 31.700 -0.744 0.000 0.788 59 H N 0.285 118.906 119.070 -0.749 0.000 2.640 59 H HA 0.253 4.810 4.556 0.001 0.000 0.297 59 H C 0.140 175.379 175.328 -0.148 0.000 1.073 59 H CA -0.420 55.451 56.048 -0.296 0.000 1.305 59 H CB 0.355 30.053 29.762 -0.106 0.000 1.404 59 H HN 0.041 nan 8.280 nan 0.000 0.459 60 I N 1.855 122.357 120.570 -0.113 0.000 2.382 60 I HA 0.250 4.421 4.170 0.002 0.000 0.286 60 I C 1.228 177.044 176.117 -0.501 0.000 1.002 60 I CA -0.163 60.938 61.300 -0.330 0.000 1.135 60 I CB 1.136 38.940 38.000 -0.327 0.000 1.288 60 I HN 0.903 nan 8.210 nan 0.000 0.448 61 G N 5.224 113.568 108.800 -0.760 0.000 2.273 61 G HA2 -0.226 3.735 3.960 0.002 0.000 0.162 61 G HA3 -0.226 3.735 3.960 0.002 0.000 0.162 61 G C 0.803 175.680 174.900 -0.038 0.000 1.006 61 G CA -0.330 44.502 45.100 -0.448 0.000 0.704 61 G HN 0.441 nan 8.290 nan 0.000 0.487 62 N N 0.498 119.228 118.700 0.049 0.000 2.184 62 N HA -0.118 4.623 4.740 0.002 0.000 0.190 62 N C 2.214 177.794 175.510 0.117 0.000 1.011 62 N CA 2.185 55.292 53.050 0.096 0.000 0.867 62 N CB -0.180 38.387 38.487 0.134 0.000 0.993 62 N HN 1.114 nan 8.380 nan 0.000 0.433 63 V N -4.229 115.803 119.914 0.197 0.000 3.319 63 V HA 0.576 4.697 4.120 0.002 0.000 0.317 63 V C 1.166 177.305 176.094 0.076 0.000 1.411 63 V CA 0.038 62.399 62.300 0.101 0.000 1.112 63 V CB -0.224 31.621 31.823 0.036 0.000 1.031 63 V HN 0.305 nan 8.190 nan 0.000 0.448 64 G N 1.727 110.611 108.800 0.140 0.000 2.574 64 G HA2 -0.144 3.817 3.960 0.002 0.000 0.286 64 G HA3 -0.144 3.817 3.960 0.002 0.000 0.286 64 G C 0.174 175.097 174.900 0.040 0.000 1.212 64 G CA 1.069 46.219 45.100 0.084 0.000 0.979 64 G HN 1.861 nan 8.290 nan 0.000 0.557 65 T N -2.314 112.204 114.554 -0.061 0.000 2.816 65 T HA 0.702 5.053 4.350 0.002 0.000 0.299 65 T C -0.745 173.878 174.700 -0.129 0.000 1.230 65 T CA 0.231 62.213 62.100 -0.198 0.000 1.007 65 T CB 2.088 70.709 68.868 -0.412 0.000 1.289 65 T HN 2.486 nan 8.240 nan 0.000 0.508 66 N N -1.164 117.442 118.700 -0.158 0.000 2.935 66 N HA 0.324 5.065 4.740 0.002 0.000 0.248 66 N C -0.445 175.041 175.510 -0.041 0.000 1.276 66 N CA -0.684 52.325 53.050 -0.068 0.000 0.906 66 N CB 0.935 39.365 38.487 -0.095 0.000 1.564 66 N HN 0.363 nan 8.380 nan 0.000 0.500 67 D N 0.855 121.279 120.400 0.040 0.000 2.116 67 D HA -0.142 4.499 4.640 0.002 0.000 0.193 67 D C 1.857 178.178 176.300 0.035 0.000 0.998 67 D CA 2.349 56.395 54.000 0.076 0.000 0.836 67 D CB -0.540 40.313 40.800 0.088 0.000 0.951 67 D HN 0.727 nan 8.370 nan 0.000 0.449 68 A N 0.254 123.076 122.820 0.003 0.000 2.186 68 A HA -0.153 4.168 4.320 0.002 0.000 0.219 68 A C 1.066 178.558 177.584 -0.152 0.000 1.159 68 A CA 1.322 53.338 52.037 -0.034 0.000 0.680 68 A CB -0.099 18.887 19.000 -0.023 0.000 0.787 68 A HN 0.034 nan 8.150 nan 0.000 0.467 69 D N 0.075 120.381 120.400 -0.157 0.000 2.427 69 D HA 0.148 4.789 4.640 0.002 0.000 0.224 69 D C -0.296 175.937 176.300 -0.111 0.000 1.157 69 D CA 0.043 53.922 54.000 -0.202 0.000 0.828 69 D CB 0.174 40.802 40.800 -0.287 0.000 0.974 69 D HN 0.525 nan 8.370 nan 0.000 0.498 70 E N 0.942 121.129 120.200 -0.021 0.000 2.115 70 E HA 0.104 4.455 4.350 0.002 0.000 0.282 70 E C 0.608 177.250 176.600 0.070 0.000 0.987 70 E CA -0.180 56.251 56.400 0.051 0.000 0.797 70 E CB 1.379 31.152 29.700 0.121 0.000 1.086 70 E HN -0.003 nan 8.360 nan 0.000 0.397 71 E N 1.132 121.372 120.200 0.067 0.000 2.489 71 E HA 0.006 4.357 4.350 0.002 0.000 0.193 71 E C 0.210 176.863 176.600 0.089 0.000 1.057 71 E CA 0.216 56.656 56.400 0.067 0.000 0.866 71 E CB 0.423 30.149 29.700 0.043 0.000 0.916 71 E HN 0.452 nan 8.360 nan 0.000 0.500 72 S N -1.810 113.976 115.700 0.144 0.000 2.611 72 S HA 0.164 4.635 4.470 0.002 0.000 0.268 72 S C 0.915 175.654 174.600 0.232 0.000 1.156 72 S CA -0.073 58.243 58.200 0.193 0.000 0.817 72 S CB 1.200 64.526 63.200 0.209 0.000 1.122 72 S HN -0.064 nan 8.310 nan 0.000 0.466 73 S N 0.546 116.390 115.700 0.240 0.000 2.400 73 S HA -0.050 4.421 4.470 0.002 0.000 0.232 73 S C 0.773 175.487 174.600 0.190 0.000 1.025 73 S CA 1.258 59.573 58.200 0.192 0.000 0.993 73 S CB -0.978 62.317 63.200 0.157 0.000 0.808 73 S HN 1.037 nan 8.310 nan 0.000 0.478 74 Q N -0.731 119.186 119.800 0.195 0.000 2.544 74 Q HA 0.681 5.022 4.340 0.002 0.000 0.291 74 Q C -1.519 174.538 176.000 0.095 0.000 1.068 74 Q CA -1.160 54.714 55.803 0.119 0.000 0.785 74 Q CB 1.822 30.536 28.738 -0.039 0.000 1.481 74 Q HN -0.042 nan 8.270 nan 0.000 0.430 75 V N 2.900 122.842 119.914 0.046 0.000 2.352 75 V HA 0.015 4.136 4.120 0.002 0.000 0.253 75 V C 0.930 177.048 176.094 0.040 0.000 1.083 75 V CA 0.019 62.352 62.300 0.056 0.000 0.993 75 V CB -0.695 31.117 31.823 -0.019 0.000 1.111 75 V HN 0.752 nan 8.190 nan 0.000 0.490 76 H N 2.908 122.043 119.070 0.108 0.000 2.521 76 H HA 0.072 4.629 4.556 0.002 0.000 0.286 76 H C 1.426 176.826 175.328 0.121 0.000 1.034 76 H CA 0.581 56.701 56.048 0.120 0.000 1.278 76 H CB 0.350 30.194 29.762 0.137 0.000 1.386 76 H HN 0.676 nan 8.280 nan 0.000 0.567 77 A N 1.395 124.334 122.820 0.197 0.000 2.477 77 A HA -0.017 4.304 4.320 0.002 0.000 0.246 77 A C 1.466 179.088 177.584 0.064 0.000 1.078 77 A CA -0.193 51.916 52.037 0.120 0.000 0.770 77 A CB 0.649 19.658 19.000 0.015 0.000 1.011 77 A HN 0.224 nan 8.150 nan 0.000 0.494 78 Q N 1.520 121.346 119.800 0.044 0.000 2.079 78 Q HA 0.158 4.499 4.340 0.002 0.000 0.200 78 Q C 0.845 176.829 176.000 -0.026 0.000 0.974 78 Q CA 1.981 57.784 55.803 -0.000 0.000 0.840 78 Q CB -0.102 28.610 28.738 -0.044 0.000 0.898 78 Q HN 1.010 nan 8.270 nan 0.000 0.430 79 G N -1.232 107.542 108.800 -0.043 0.000 2.695 79 G HA2 0.533 4.494 3.960 0.002 0.000 0.290 79 G HA3 0.533 4.494 3.960 0.002 0.000 0.290 79 G C -2.165 172.695 174.900 -0.067 0.000 1.410 79 G CA -0.570 44.497 45.100 -0.053 0.000 0.844 79 G HN 0.130 nan 8.290 nan 0.000 0.478 80 L N 0.485 121.669 121.223 -0.066 0.000 2.406 80 L HA 0.760 5.101 4.340 0.002 0.000 0.272 80 L C -1.172 175.642 176.870 -0.093 0.000 0.980 80 L CA -0.716 54.076 54.840 -0.080 0.000 0.831 80 L CB 2.167 44.191 42.059 -0.058 0.000 1.253 80 L HN 0.351 nan 8.230 nan 0.000 0.406 81 V N 6.821 126.665 119.914 -0.117 0.000 2.350 81 V HA 0.552 4.673 4.120 0.002 0.000 0.285 81 V C 0.048 176.058 176.094 -0.139 0.000 1.014 81 V CA -0.351 61.867 62.300 -0.136 0.000 0.831 81 V CB 1.121 32.836 31.823 -0.181 0.000 1.000 81 V HN 0.768 nan 8.190 nan 0.000 0.433 82 I N 1.857 122.348 120.570 -0.132 0.000 3.108 82 I HA 0.748 4.919 4.170 0.002 0.000 0.312 82 I C 0.868 176.898 176.117 -0.145 0.000 1.095 82 I CA -0.988 60.226 61.300 -0.144 0.000 1.000 82 I CB 2.259 40.169 38.000 -0.149 0.000 1.229 82 I HN 0.374 nan 8.210 nan 0.000 0.454 83 R N 1.727 122.120 120.500 -0.178 0.000 2.080 83 R HA 0.230 4.571 4.340 0.002 0.000 0.222 83 R C -0.534 175.667 176.300 -0.165 0.000 1.107 83 R CA 1.554 57.544 56.100 -0.184 0.000 0.980 83 R CB -0.217 29.929 30.300 -0.257 0.000 0.879 83 R HN 0.912 nan 8.270 nan 0.000 0.439 84 D N -1.160 119.133 120.400 -0.179 0.000 2.977 84 D HA 0.220 4.861 4.640 0.002 0.000 0.220 84 D C -1.961 174.317 176.300 -0.037 0.000 1.267 84 D CA -0.563 53.381 54.000 -0.093 0.000 0.884 84 D CB 1.183 41.941 40.800 -0.070 0.000 1.667 84 D HN 0.042 nan 8.370 nan 0.000 0.536 85 L N 5.134 126.343 121.223 -0.023 0.000 2.255 85 L HA 0.624 4.965 4.340 0.002 0.000 0.289 85 L C -2.268 174.602 176.870 0.000 0.000 1.046 85 L CA -1.434 53.386 54.840 -0.033 0.000 0.816 85 L CB 0.816 42.847 42.059 -0.047 0.000 1.197 85 L HN 0.261 nan 8.230 nan 0.000 0.427 86 P HA -0.047 nan 4.420 nan 0.000 0.267 86 P C 0.683 177.964 177.300 -0.032 0.000 1.200 86 P CA -0.372 62.704 63.100 -0.040 0.000 0.772 86 P CB 0.760 32.413 31.700 -0.078 0.000 0.855 87 L N 1.890 123.092 121.223 -0.035 0.000 2.012 87 L HA -0.067 4.274 4.340 0.002 0.000 0.210 87 L C 1.461 178.324 176.870 -0.013 0.000 1.073 87 L CA 1.778 56.606 54.840 -0.020 0.000 0.748 87 L CB -1.226 40.821 42.059 -0.019 0.000 0.891 87 L HN 0.516 nan 8.230 nan 0.000 0.431 88 I N -4.780 115.780 120.570 -0.017 0.000 3.108 88 I HA 0.739 4.910 4.170 0.002 0.000 0.312 88 I C -0.456 175.660 176.117 -0.002 0.000 1.095 88 I CA -1.175 60.124 61.300 -0.003 0.000 1.000 88 I CB 1.986 39.987 38.000 0.002 0.000 1.229 88 I HN -0.179 nan 8.210 nan 0.000 0.454 89 A N 1.801 124.630 122.820 0.014 0.000 2.304 89 A HA 0.718 5.039 4.320 0.002 0.000 0.323 89 A C -0.374 177.229 177.584 0.031 0.000 1.195 89 A CA -0.490 51.563 52.037 0.028 0.000 0.826 89 A CB 1.172 20.194 19.000 0.038 0.000 1.184 89 A HN 0.681 nan 8.150 nan 0.000 0.496 90 S N 2.868 118.591 115.700 0.038 0.000 2.539 90 S HA 0.484 4.955 4.470 0.002 0.000 0.235 90 S C -1.058 173.581 174.600 0.065 0.000 1.326 90 S CA -0.662 57.566 58.200 0.047 0.000 1.183 90 S CB -0.306 62.917 63.200 0.039 0.000 1.073 90 S HN 0.811 nan 8.310 nan 0.000 0.480 91 N N 2.776 121.514 118.700 0.063 0.000 2.431 91 N HA 0.182 4.923 4.740 0.002 0.000 0.275 91 N C 0.207 175.750 175.510 0.055 0.000 1.091 91 N CA -0.527 52.566 53.050 0.070 0.000 0.922 91 N CB 1.009 39.490 38.487 -0.009 0.000 1.666 91 N HN 0.448 nan 8.380 nan 0.000 0.484 92 F N 2.677 122.652 119.950 0.042 0.000 2.641 92 F HA 0.260 4.788 4.527 0.002 0.000 0.298 92 F C 1.350 177.184 175.800 0.056 0.000 1.146 92 F CA 0.519 58.547 58.000 0.046 0.000 1.464 92 F CB -0.035 38.992 39.000 0.046 0.000 1.101 92 F HN 0.353 nan 8.300 nan 0.000 0.585 93 R N 0.207 120.216 120.500 -0.819 0.000 2.334 93 R HA 0.071 4.412 4.340 0.002 0.000 0.212 93 R C 0.196 176.337 176.300 -0.265 0.000 0.897 93 R CA -0.062 55.652 56.100 -0.643 0.000 1.056 93 R CB -0.361 29.523 30.300 -0.693 0.000 1.046 93 R HN 0.210 nan 8.270 nan 0.000 0.513 94 N N 1.296 119.894 118.700 -0.170 0.000 2.497 94 N HA -0.047 4.694 4.740 0.002 0.000 0.268 94 N C 0.515 176.008 175.510 -0.029 0.000 1.171 94 N CA 0.583 53.587 53.050 -0.077 0.000 0.948 94 N CB 1.132 39.601 38.487 -0.030 0.000 1.069 94 N HN 0.038 nan 8.380 nan 0.000 0.460 95 T N -0.146 114.406 114.554 -0.003 0.000 3.043 95 T HA 0.288 4.639 4.350 0.002 0.000 0.272 95 T C -0.003 174.736 174.700 0.064 0.000 0.990 95 T CA -0.453 61.666 62.100 0.033 0.000 0.897 95 T CB -0.128 68.766 68.868 0.042 0.000 1.111 95 T HN 0.600 nan 8.240 nan 0.000 0.529 96 E N 2.130 122.371 120.200 0.069 0.000 2.748 96 E HA 0.107 4.458 4.350 0.002 0.000 0.320 96 E C -1.650 175.010 176.600 0.100 0.000 0.996 96 E CA -0.591 55.872 56.400 0.105 0.000 0.835 96 E CB 1.342 31.150 29.700 0.180 0.000 1.265 96 E HN 0.441 nan 8.360 nan 0.000 0.420 97 D N 3.696 124.147 120.400 0.086 0.000 2.406 97 D HA -0.093 4.548 4.640 0.002 0.000 0.234 97 D C 1.112 177.473 176.300 0.103 0.000 1.196 97 D CA -0.288 53.755 54.000 0.072 0.000 0.881 97 D CB 1.223 42.054 40.800 0.052 0.000 1.205 97 D HN 0.404 nan 8.370 nan 0.000 0.453 98 L N 2.183 123.447 121.223 0.067 0.000 1.994 98 L HA -0.201 4.140 4.340 0.002 0.000 0.208 98 L C 2.631 179.571 176.870 0.115 0.000 1.071 98 L CA 2.020 56.904 54.840 0.073 0.000 0.745 98 L CB -1.042 40.995 42.059 -0.037 0.000 0.892 98 L HN 0.618 nan 8.230 nan 0.000 0.431 99 S N -1.286 114.453 115.700 0.065 0.000 2.370 99 S HA -0.218 4.253 4.470 0.002 0.000 0.226 99 S C 2.100 176.757 174.600 0.095 0.000 1.033 99 S CA 1.668 59.906 58.200 0.064 0.000 1.011 99 S CB -0.371 62.849 63.200 0.033 0.000 0.852 99 S HN 0.658 nan 8.310 nan 0.000 0.457 100 S N -0.250 115.513 115.700 0.104 0.000 2.368 100 S HA -0.117 4.354 4.470 0.002 0.000 0.225 100 S C 1.528 176.218 174.600 0.151 0.000 1.030 100 S CA 1.431 59.693 58.200 0.104 0.000 0.999 100 S CB -0.570 62.685 63.200 0.091 0.000 0.844 100 S HN 0.716 nan 8.310 nan 0.000 0.459 101 Y N 2.221 122.570 120.300 0.081 0.000 2.145 101 Y HA -0.115 4.436 4.550 0.002 0.000 0.286 101 Y C 1.952 177.954 175.900 0.169 0.000 1.145 101 Y CA 1.362 59.547 58.100 0.141 0.000 1.148 101 Y CB -0.382 38.138 38.460 0.101 0.000 0.981 101 Y HN 0.133 nan 8.280 nan 0.000 0.507 102 L N 0.048 121.437 121.223 0.277 0.000 2.042 102 L HA -0.281 4.060 4.340 0.002 0.000 0.210 102 L C 2.457 179.379 176.870 0.087 0.000 1.076 102 L CA 1.790 56.731 54.840 0.168 0.000 0.749 102 L CB -0.598 41.533 42.059 0.120 0.000 0.893 102 L HN 0.192 nan 8.230 nan 0.000 0.432 103 K N -0.007 120.432 120.400 0.066 0.000 2.026 103 K HA -0.228 4.093 4.320 0.002 0.000 0.208 103 K C 2.201 178.793 176.600 -0.013 0.000 1.048 103 K CA 1.628 57.929 56.287 0.024 0.000 0.929 103 K CB -0.273 32.240 32.500 0.023 0.000 0.713 103 K HN 0.254 nan 8.250 nan 0.000 0.439 104 R N 0.770 121.250 120.500 -0.034 0.000 2.105 104 R HA -0.162 4.179 4.340 0.002 0.000 0.239 104 R C 1.558 177.700 176.300 -0.263 0.000 1.135 104 R CA 1.603 57.619 56.100 -0.139 0.000 0.967 104 R CB -0.272 29.928 30.300 -0.167 0.000 0.861 104 R HN 0.362 nan 8.270 nan 0.000 0.442 105 H N 0.630 119.572 119.070 -0.215 0.000 2.543 105 H HA 0.089 4.646 4.556 0.002 0.000 0.269 105 H C -0.032 175.232 175.328 -0.106 0.000 1.005 105 H CA 0.213 56.142 56.048 -0.198 0.000 1.146 105 H CB 0.000 29.597 29.762 -0.276 0.000 1.353 105 H HN 0.365 nan 8.280 nan 0.000 0.595 106 N N 1.098 119.789 118.700 -0.015 0.000 2.714 106 N HA -0.166 4.575 4.740 0.002 0.000 0.253 106 N C -0.807 174.712 175.510 0.016 0.000 1.024 106 N CA 0.371 53.415 53.050 -0.009 0.000 0.726 106 N CB -0.898 37.572 38.487 -0.028 0.000 0.908 106 N HN 0.273 nan 8.380 nan 0.000 0.542 107 I N 0.978 121.570 120.570 0.035 0.000 2.321 107 I HA 0.231 4.402 4.170 0.002 0.000 0.291 107 I C 0.925 177.053 176.117 0.018 0.000 0.998 107 I CA -0.644 60.676 61.300 0.033 0.000 1.227 107 I CB 1.440 39.473 38.000 0.055 0.000 1.368 107 I HN -0.241 nan 8.210 nan 0.000 0.466 108 V N 6.373 126.289 119.914 0.004 0.000 2.405 108 V HA 0.536 4.657 4.120 0.002 0.000 0.264 108 V C 0.607 176.693 176.094 -0.014 0.000 1.048 108 V CA -0.126 62.171 62.300 -0.005 0.000 0.966 108 V CB 0.735 32.551 31.823 -0.011 0.000 1.015 108 V HN 0.915 nan 8.190 nan 0.000 0.477 109 A N 6.314 129.127 122.820 -0.012 0.000 2.475 109 A HA 0.875 5.196 4.320 0.002 0.000 0.301 109 A C -1.027 176.540 177.584 -0.028 0.000 1.059 109 A CA -0.570 51.452 52.037 -0.025 0.000 0.710 109 A CB 1.633 20.621 19.000 -0.020 0.000 1.288 109 A HN 0.754 nan 8.150 nan 0.000 0.408 110 I N 1.257 121.801 120.570 -0.044 0.000 2.498 110 I HA 0.710 4.881 4.170 0.002 0.000 0.290 110 I C 0.019 176.103 176.117 -0.055 0.000 1.032 110 I CA -0.552 60.724 61.300 -0.039 0.000 1.073 110 I CB 1.721 39.699 38.000 -0.037 0.000 1.251 110 I HN 0.888 nan 8.210 nan 0.000 0.426 111 A N 4.264 127.058 122.820 -0.042 0.000 2.346 111 A HA 0.679 5.000 4.320 0.002 0.000 0.313 111 A C -0.431 177.130 177.584 -0.039 0.000 1.140 111 A CA -0.233 51.772 52.037 -0.054 0.000 0.826 111 A CB 0.787 19.756 19.000 -0.052 0.000 1.332 111 A HN 0.819 nan 8.150 nan 0.000 0.457 112 D N -1.633 118.737 120.400 -0.051 0.000 2.947 112 D HA -0.155 4.486 4.640 0.002 0.000 0.224 112 D C -0.199 176.091 176.300 -0.016 0.000 1.132 112 D CA 1.681 55.661 54.000 -0.034 0.000 0.801 112 D CB -2.216 38.576 40.800 -0.014 0.000 1.097 112 D HN 0.831 nan 8.370 nan 0.000 0.431 113 I N -3.782 116.766 120.570 -0.036 0.000 3.133 113 I HA 0.565 4.736 4.170 0.002 0.000 0.311 113 I C 0.195 176.296 176.117 -0.025 0.000 1.072 113 I CA -0.877 60.425 61.300 0.004 0.000 1.015 113 I CB 1.245 39.259 38.000 0.023 0.000 1.233 113 I HN -0.289 nan 8.210 nan 0.000 0.473 114 D N 1.810 122.234 120.400 0.040 0.000 2.517 114 D HA 0.099 4.740 4.640 0.002 0.000 0.220 114 D C 1.145 177.415 176.300 -0.049 0.000 1.158 114 D CA 0.227 54.235 54.000 0.013 0.000 0.992 114 D CB 0.546 41.387 40.800 0.068 0.000 1.058 114 D HN 0.798 nan 8.370 nan 0.000 0.516 115 T N 0.441 114.916 114.554 -0.132 0.000 2.929 115 T HA -0.172 4.179 4.350 0.002 0.000 0.271 115 T C 1.862 176.448 174.700 -0.190 0.000 1.085 115 T CA 0.609 62.591 62.100 -0.197 0.000 1.125 115 T CB 0.185 68.940 68.868 -0.189 0.000 0.874 115 T HN 0.273 nan 8.240 nan 0.000 0.494 116 R N 1.557 121.970 120.500 -0.145 0.000 2.066 116 R HA -0.006 4.335 4.340 0.002 0.000 0.232 116 R C 2.618 178.839 176.300 -0.131 0.000 1.131 116 R CA 1.539 57.546 56.100 -0.155 0.000 0.955 116 R CB -0.233 29.997 30.300 -0.117 0.000 0.851 116 R HN 0.504 nan 8.270 nan 0.000 0.432 117 K N 0.330 120.700 120.400 -0.049 0.000 2.103 117 K HA -0.177 4.144 4.320 0.002 0.000 0.207 117 K C 1.993 178.630 176.600 0.062 0.000 1.048 117 K CA 1.336 57.641 56.287 0.029 0.000 0.930 117 K CB -0.176 32.390 32.500 0.110 0.000 0.716 117 K HN 0.153 nan 8.250 nan 0.000 0.444 118 L N 1.502 122.710 121.223 -0.024 0.000 2.005 118 L HA -0.112 4.229 4.340 0.002 0.000 0.207 118 L C 1.999 178.789 176.870 -0.134 0.000 1.072 118 L CA 2.075 56.829 54.840 -0.143 0.000 0.744 118 L CB -1.129 40.628 42.059 -0.503 0.000 0.895 118 L HN 0.202 nan 8.230 nan 0.000 0.433 119 T N 0.114 114.515 114.554 -0.256 0.000 2.635 119 T HA -0.214 4.137 4.350 0.002 0.000 0.267 119 T C 1.998 176.454 174.700 -0.407 0.000 1.040 119 T CA 1.772 63.572 62.100 -0.500 0.000 1.156 119 T CB -0.187 68.256 68.868 -0.708 0.000 0.863 119 T HN 0.349 nan 8.240 nan 0.000 0.430 120 R N 0.235 120.576 120.500 -0.265 0.000 2.096 120 R HA -0.035 4.306 4.340 0.002 0.000 0.235 120 R C 2.369 178.622 176.300 -0.079 0.000 1.127 120 R CA 0.907 56.905 56.100 -0.169 0.000 0.968 120 R CB -0.673 29.560 30.300 -0.111 0.000 0.861 120 R HN 0.269 nan 8.270 nan 0.000 0.440 121 L N 1.353 122.556 121.223 -0.033 0.000 1.994 121 L HA -0.132 4.209 4.340 0.002 0.000 0.208 121 L C 2.058 178.955 176.870 0.044 0.000 1.071 121 L CA 1.604 56.463 54.840 0.031 0.000 0.745 121 L CB -0.780 41.337 42.059 0.096 0.000 0.892 121 L HN 0.106 nan 8.230 nan 0.000 0.431 122 L N -0.459 120.788 121.223 0.039 0.000 1.989 122 L HA -0.258 4.083 4.340 0.002 0.000 0.211 122 L C 2.849 179.763 176.870 0.073 0.000 1.071 122 L CA 1.925 56.820 54.840 0.092 0.000 0.749 122 L CB -0.639 41.527 42.059 0.179 0.000 0.890 122 L HN 0.373 nan 8.230 nan 0.000 0.431 123 R N -0.040 120.399 120.500 -0.101 0.000 2.096 123 R HA -0.174 4.167 4.340 0.002 0.000 0.235 123 R C 2.080 178.496 176.300 0.192 0.000 1.127 123 R CA 1.383 57.352 56.100 -0.219 0.000 0.968 123 R CB 0.003 30.118 30.300 -0.309 0.000 0.861 123 R HN 0.282 nan 8.270 nan 0.000 0.440 124 E N 0.411 120.667 120.200 0.093 0.000 2.216 124 E HA -0.091 4.260 4.350 0.002 0.000 0.192 124 E C 1.246 177.919 176.600 0.120 0.000 0.988 124 E CA 1.167 57.631 56.400 0.107 0.000 0.834 124 E CB 0.242 29.974 29.700 0.053 0.000 0.772 124 E HN 0.290 nan 8.360 nan 0.000 0.479 125 K N -1.011 119.464 120.400 0.124 0.000 2.373 125 K HA 0.274 4.595 4.320 0.002 0.000 0.200 125 K C 0.321 177.001 176.600 0.133 0.000 1.054 125 K CA 0.461 56.815 56.287 0.111 0.000 1.065 125 K CB 1.619 34.168 32.500 0.082 0.000 0.886 125 K HN 0.169 nan 8.250 nan 0.000 0.546 126 G N 0.894 109.816 108.800 0.204 0.000 2.655 126 G HA2 -0.014 3.947 3.960 0.002 0.000 0.680 126 G HA3 -0.014 3.947 3.960 0.002 0.000 0.680 126 G C -0.390 174.616 174.900 0.177 0.000 1.302 126 G CA -0.806 44.426 45.100 0.220 0.000 0.872 126 G HN 0.277 nan 8.290 nan 0.000 0.540 127 A N -0.231 122.679 122.820 0.150 0.000 2.536 127 A HA 0.541 4.862 4.320 0.002 0.000 0.234 127 A C 0.659 178.295 177.584 0.086 0.000 1.076 127 A CA 1.651 53.751 52.037 0.105 0.000 0.769 127 A CB 0.361 19.398 19.000 0.061 0.000 1.020 127 A HN 1.170 nan 8.150 nan 0.000 0.508 128 Q N 0.279 120.124 119.800 0.075 0.000 2.281 128 Q HA 0.192 4.533 4.340 0.002 0.000 0.263 128 Q C -1.344 174.695 176.000 0.066 0.000 0.989 128 Q CA -0.854 54.995 55.803 0.076 0.000 0.852 128 Q CB 1.508 30.293 28.738 0.079 0.000 1.337 128 Q HN 0.871 nan 8.270 nan 0.000 0.418 129 N N 0.587 119.345 118.700 0.097 0.000 2.479 129 N HA 0.492 5.233 4.740 0.002 0.000 0.257 129 N C -0.188 175.340 175.510 0.031 0.000 1.232 129 N CA 0.569 53.676 53.050 0.094 0.000 0.920 129 N CB 1.218 39.852 38.487 0.245 0.000 1.105 129 N HN 0.742 nan 8.380 nan 0.000 0.444 130 G N -1.206 107.564 108.800 -0.050 0.000 2.623 130 G HA2 0.470 4.431 3.960 0.002 0.000 0.290 130 G HA3 0.470 4.431 3.960 0.002 0.000 0.290 130 G C -1.674 173.178 174.900 -0.080 0.000 1.437 130 G CA -0.452 44.629 45.100 -0.032 0.000 0.798 130 G HN 0.690 nan 8.290 nan 0.000 0.488 131 C N 0.644 119.920 119.300 -0.040 0.000 2.547 131 C HA 0.848 5.309 4.460 0.002 0.000 0.313 131 C C -0.554 174.417 174.990 -0.032 0.000 1.191 131 C CA -0.701 58.289 59.018 -0.046 0.000 1.474 131 C CB -0.167 27.561 27.740 -0.021 0.000 2.081 131 C HN 0.618 nan 8.230 nan 0.000 0.476 132 I N 5.627 126.172 120.570 -0.041 0.000 2.404 132 I HA 0.520 4.691 4.170 0.002 0.000 0.293 132 I C -0.512 175.594 176.117 -0.018 0.000 0.992 132 I CA -0.468 60.814 61.300 -0.030 0.000 1.149 132 I CB 1.664 39.641 38.000 -0.039 0.000 1.315 132 I HN 0.527 nan 8.210 nan 0.000 0.446 133 I N 5.370 125.936 120.570 -0.008 0.000 2.439 133 I HA 0.510 4.681 4.170 0.002 0.000 0.285 133 I C -0.270 175.851 176.117 0.007 0.000 1.021 133 I CA -0.271 61.030 61.300 0.001 0.000 1.091 133 I CB 1.844 39.849 38.000 0.008 0.000 1.242 133 I HN 0.623 nan 8.210 nan 0.000 0.439 134 A N 4.942 127.765 122.820 0.005 0.000 2.291 134 A HA 0.960 5.281 4.320 0.002 0.000 0.311 134 A C -0.022 177.568 177.584 0.010 0.000 1.224 134 A CA -0.143 51.899 52.037 0.008 0.000 0.821 134 A CB 0.984 19.986 19.000 0.003 0.000 1.172 134 A HN 0.882 nan 8.150 nan 0.000 0.494 135 G N 0.591 109.399 108.800 0.014 0.000 2.364 135 G HA2 0.357 4.318 3.960 0.002 0.000 0.286 135 G HA3 0.357 4.318 3.960 0.002 0.000 0.286 135 G C -0.381 174.528 174.900 0.014 0.000 1.241 135 G CA 0.007 45.115 45.100 0.012 0.000 0.887 135 G HN 0.319 nan 8.290 nan 0.000 0.484 136 D N 0.012 120.419 120.400 0.012 0.000 2.091 136 D HA -0.004 4.637 4.640 0.002 0.000 0.199 136 D C 0.527 176.836 176.300 0.015 0.000 0.980 136 D CA 1.186 55.193 54.000 0.012 0.000 0.831 136 D CB 0.196 41.000 40.800 0.008 0.000 0.987 136 D HN 0.251 nan 8.370 nan 0.000 0.460 137 N N 0.794 119.504 118.700 0.016 0.000 2.790 137 N HA 0.195 4.936 4.740 0.002 0.000 0.256 137 N C -2.697 172.829 175.510 0.026 0.000 1.409 137 N CA -0.865 52.197 53.050 0.019 0.000 0.799 137 N CB 1.862 40.356 38.487 0.013 0.000 1.170 137 N HN -0.089 nan 8.380 nan 0.000 0.507 138 P HA -0.018 nan 4.420 nan 0.000 0.261 138 P C -0.605 176.722 177.300 0.045 0.000 1.183 138 P CA 0.121 63.245 63.100 0.040 0.000 0.761 138 P CB 0.575 32.305 31.700 0.049 0.000 0.785 139 D N 2.419 122.839 120.400 0.033 0.000 2.339 139 D HA 0.314 4.955 4.640 0.002 0.000 0.241 139 D C 1.268 177.588 176.300 0.033 0.000 1.183 139 D CA -0.283 53.736 54.000 0.031 0.000 0.859 139 D CB 0.925 41.739 40.800 0.023 0.000 1.067 139 D HN 0.286 nan 8.370 nan 0.000 0.484 140 A N 4.333 127.180 122.820 0.045 0.000 1.873 140 A HA -0.146 4.175 4.320 0.002 0.000 0.218 140 A C 2.143 179.740 177.584 0.022 0.000 1.193 140 A CA 2.139 54.200 52.037 0.039 0.000 0.629 140 A CB -0.947 18.090 19.000 0.061 0.000 0.826 140 A HN 0.673 nan 8.150 nan 0.000 0.447 141 A N -0.759 122.074 122.820 0.022 0.000 1.902 141 A HA -0.041 4.280 4.320 0.002 0.000 0.217 141 A C 2.138 179.733 177.584 0.018 0.000 1.181 141 A CA 1.847 53.895 52.037 0.018 0.000 0.623 141 A CB -0.646 18.364 19.000 0.017 0.000 0.818 141 A HN 0.725 nan 8.150 nan 0.000 0.443 142 L N -0.002 121.233 121.223 0.019 0.000 2.017 142 L HA -0.088 4.253 4.340 0.002 0.000 0.208 142 L C 2.668 179.550 176.870 0.020 0.000 1.073 142 L CA 2.372 57.224 54.840 0.020 0.000 0.745 142 L CB -1.342 40.728 42.059 0.019 0.000 0.894 142 L HN 0.367 nan 8.230 nan 0.000 0.432 143 A N -0.629 122.201 122.820 0.017 0.000 1.917 143 A HA -0.236 4.085 4.320 0.002 0.000 0.219 143 A C 2.259 179.852 177.584 0.016 0.000 1.182 143 A CA 2.043 54.087 52.037 0.013 0.000 0.633 143 A CB -1.044 17.960 19.000 0.006 0.000 0.819 143 A HN 0.498 nan 8.150 nan 0.000 0.448 144 L N 0.227 121.460 121.223 0.017 0.000 2.093 144 L HA -0.127 4.214 4.340 0.002 0.000 0.208 144 L C 2.306 179.194 176.870 0.029 0.000 1.085 144 L CA 2.566 57.418 54.840 0.020 0.000 0.755 144 L CB -0.616 41.452 42.059 0.015 0.000 0.904 144 L HN 0.644 nan 8.230 nan 0.000 0.435 145 E N -0.323 119.895 120.200 0.029 0.000 2.107 145 E HA -0.216 4.135 4.350 0.002 0.000 0.191 145 E C 1.873 178.502 176.600 0.048 0.000 0.982 145 E CA 0.985 57.407 56.400 0.035 0.000 0.809 145 E CB 0.010 29.727 29.700 0.029 0.000 0.756 145 E HN 0.565 nan 8.360 nan 0.000 0.459 146 K N 0.463 120.890 120.400 0.045 0.000 2.148 146 K HA -0.045 4.276 4.320 0.002 0.000 0.204 146 K C 2.267 178.916 176.600 0.081 0.000 1.050 146 K CA 0.917 57.239 56.287 0.059 0.000 0.942 146 K CB -0.134 32.389 32.500 0.039 0.000 0.724 146 K HN 0.112 nan 8.250 nan 0.000 0.446 147 A N 2.327 125.182 122.820 0.059 0.000 1.858 147 A HA -0.182 4.139 4.320 0.002 0.000 0.216 147 A C 2.138 179.789 177.584 0.111 0.000 1.190 147 A CA 1.334 53.410 52.037 0.066 0.000 0.617 147 A CB -0.392 18.634 19.000 0.044 0.000 0.827 147 A HN 0.229 nan 8.150 nan 0.000 0.443 148 R N -0.583 119.970 120.500 0.088 0.000 2.115 148 R HA 0.057 4.398 4.340 0.002 0.000 0.226 148 R C 2.259 178.617 176.300 0.098 0.000 1.100 148 R CA 0.974 57.127 56.100 0.087 0.000 0.980 148 R CB -0.407 29.928 30.300 0.058 0.000 0.875 148 R HN 0.484 nan 8.270 nan 0.000 0.445 149 A N 1.402 124.284 122.820 0.103 0.000 2.119 149 A HA -0.086 4.235 4.320 0.002 0.000 0.217 149 A C 0.650 178.311 177.584 0.128 0.000 1.153 149 A CA 0.008 52.101 52.037 0.094 0.000 0.692 149 A CB -0.414 18.635 19.000 0.082 0.000 0.799 149 A HN 0.243 nan 8.150 nan 0.000 0.458 150 F N 1.947 121.912 119.950 0.024 0.000 2.593 150 F HA 0.157 4.685 4.527 0.002 0.000 0.393 150 F C -0.893 174.925 175.800 0.030 0.000 1.037 150 F CA -2.115 55.902 58.000 0.028 0.000 1.195 150 F CB 0.543 39.561 39.000 0.030 0.000 1.034 150 F HN 0.060 nan 8.300 nan 0.000 0.552 151 P HA 0.029 nan 4.420 nan 0.000 0.213 151 P C 0.070 177.107 177.300 -0.438 0.000 1.176 151 P CA 1.813 64.647 63.100 -0.443 0.000 0.919 151 P CB -0.291 31.145 31.700 -0.440 0.000 0.791 152 G N -2.226 106.114 108.800 -0.766 0.000 2.764 152 G HA2 -0.002 3.959 3.960 0.002 0.000 0.678 152 G HA3 -0.002 3.959 3.960 0.002 0.000 0.678 152 G C -0.193 174.625 174.900 -0.136 0.000 1.341 152 G CA -0.632 44.302 45.100 -0.276 0.000 0.836 152 G HN 0.078 nan 8.290 nan 0.000 0.632 153 L N 1.398 122.664 121.223 0.071 0.000 2.275 153 L HA 0.091 4.432 4.340 0.002 0.000 0.215 153 L C 1.770 178.783 176.870 0.238 0.000 1.119 153 L CA 0.861 55.810 54.840 0.183 0.000 0.790 153 L CB -0.758 41.464 42.059 0.271 0.000 0.919 153 L HN 0.698 nan 8.230 nan 0.000 0.443 154 N N 0.321 119.123 118.700 0.170 0.000 2.440 154 N HA 0.221 4.962 4.740 0.002 0.000 0.265 154 N C 0.741 176.308 175.510 0.096 0.000 1.239 154 N CA 0.585 53.758 53.050 0.205 0.000 0.909 154 N CB 0.132 38.694 38.487 0.126 0.000 1.066 154 N HN 0.347 nan 8.380 nan 0.000 0.474 155 G N 3.621 112.456 108.800 0.060 0.000 2.326 155 G HA2 -0.255 3.706 3.960 0.002 0.000 0.286 155 G HA3 -0.255 3.706 3.960 0.002 0.000 0.286 155 G C -0.274 174.607 174.900 -0.031 0.000 1.096 155 G CA -0.168 44.917 45.100 -0.025 0.000 1.003 155 G HN 0.596 nan 8.290 nan 0.000 0.503 156 M N 1.092 120.672 119.600 -0.032 0.000 2.060 156 M HA 0.268 4.749 4.480 0.002 0.000 0.275 156 M C -0.855 175.432 176.300 -0.022 0.000 0.919 156 M CA -0.809 54.483 55.300 -0.014 0.000 0.970 156 M CB 0.978 33.585 32.600 0.012 0.000 1.670 156 M HN 0.151 nan 8.290 nan 0.000 0.440 157 D N 4.058 124.451 120.400 -0.013 0.000 2.382 157 D HA 0.125 4.766 4.640 0.002 0.000 0.259 157 D C 0.314 176.647 176.300 0.054 0.000 1.224 157 D CA 0.361 54.370 54.000 0.015 0.000 0.894 157 D CB 0.846 41.696 40.800 0.082 0.000 1.127 157 D HN 0.728 nan 8.370 nan 0.000 0.487 158 L N 3.153 124.410 121.223 0.057 0.000 2.609 158 L HA 0.166 4.507 4.340 0.002 0.000 0.230 158 L C 2.245 179.184 176.870 0.116 0.000 1.064 158 L CA 0.165 55.060 54.840 0.092 0.000 0.873 158 L CB -0.071 42.051 42.059 0.105 0.000 1.139 158 L HN 0.431 nan 8.230 nan 0.000 0.490 159 A N 1.728 124.622 122.820 0.123 0.000 1.940 159 A HA -0.241 4.080 4.320 0.002 0.000 0.219 159 A C 2.159 179.862 177.584 0.197 0.000 1.176 159 A CA 2.076 54.226 52.037 0.188 0.000 0.631 159 A CB -0.404 18.734 19.000 0.230 0.000 0.814 159 A HN 0.514 nan 8.150 nan 0.000 0.446 160 K N -0.654 119.852 120.400 0.178 0.000 2.504 160 K HA -0.019 4.302 4.320 0.002 0.000 0.195 160 K C 0.787 177.436 176.600 0.082 0.000 1.036 160 K CA 1.312 57.660 56.287 0.102 0.000 0.984 160 K CB 0.107 32.632 32.500 0.042 0.000 0.788 160 K HN 0.364 nan 8.250 nan 0.000 0.488 161 E N 0.811 121.075 120.200 0.106 0.000 2.460 161 E HA -0.009 4.342 4.350 0.002 0.000 0.200 161 E C 1.394 178.069 176.600 0.126 0.000 1.011 161 E CA 0.798 57.259 56.400 0.102 0.000 0.912 161 E CB 1.237 31.000 29.700 0.106 0.000 0.953 161 E HN 0.382 nan 8.360 nan 0.000 0.494 162 V N -2.415 117.585 119.914 0.144 0.000 3.330 162 V HA 0.281 4.402 4.120 0.002 0.000 0.309 162 V C 0.710 176.892 176.094 0.147 0.000 1.481 162 V CA -0.355 62.050 62.300 0.174 0.000 1.068 162 V CB 0.609 32.546 31.823 0.190 0.000 0.935 162 V HN -0.105 nan 8.190 nan 0.000 0.453 163 T N 1.599 116.230 114.554 0.128 0.000 2.910 163 T HA 0.354 4.705 4.350 0.002 0.000 0.293 163 T C 0.382 175.143 174.700 0.102 0.000 1.015 163 T CA 0.679 62.848 62.100 0.115 0.000 1.094 163 T CB 1.204 70.145 68.868 0.122 0.000 0.968 163 T HN 0.641 nan 8.240 nan 0.000 0.521 164 T N 2.672 117.293 114.554 0.112 0.000 2.932 164 T HA 0.379 4.730 4.350 0.002 0.000 0.312 164 T C 1.428 176.178 174.700 0.083 0.000 1.071 164 T CA 0.083 62.251 62.100 0.114 0.000 1.128 164 T CB 0.174 69.171 68.868 0.215 0.000 0.984 164 T HN 0.739 nan 8.240 nan 0.000 0.549 165 A N 4.377 127.232 122.820 0.059 0.000 1.835 165 A HA 0.090 4.411 4.320 0.002 0.000 0.215 165 A C 0.920 178.538 177.584 0.057 0.000 1.199 165 A CA 1.176 53.239 52.037 0.043 0.000 0.615 165 A CB -0.455 18.560 19.000 0.025 0.000 0.838 165 A HN 0.908 nan 8.150 nan 0.000 0.444 166 E N -1.416 118.830 120.200 0.076 0.000 2.243 166 E HA 0.631 4.982 4.350 0.002 0.000 0.260 166 E C -0.446 176.275 176.600 0.203 0.000 0.985 166 E CA -0.605 55.856 56.400 0.102 0.000 0.858 166 E CB 1.414 31.163 29.700 0.082 0.000 1.210 166 E HN 0.439 nan 8.360 nan 0.000 0.411 167 A N 0.891 123.811 122.820 0.168 0.000 2.286 167 A HA 0.612 4.933 4.320 0.002 0.000 0.286 167 A C -1.123 176.645 177.584 0.307 0.000 1.097 167 A CA -0.177 51.965 52.037 0.174 0.000 0.821 167 A CB 0.049 19.065 19.000 0.027 0.000 1.076 167 A HN 0.621 nan 8.150 nan 0.000 0.490 168 Y N -1.678 118.653 120.300 0.053 0.000 2.764 168 Y HA 0.745 5.295 4.550 0.002 0.000 0.331 168 Y C -0.372 175.595 175.900 0.112 0.000 1.280 168 Y CA -1.051 57.094 58.100 0.076 0.000 1.065 168 Y CB 0.532 39.044 38.460 0.088 0.000 1.319 168 Y HN 0.577 nan 8.280 nan 0.000 0.453 169 S N 1.033 116.826 115.700 0.155 0.000 2.549 169 S HA 0.528 4.999 4.470 0.002 0.000 0.297 169 S C -1.947 172.802 174.600 0.249 0.000 1.115 169 S CA -0.489 57.773 58.200 0.102 0.000 1.059 169 S CB 0.731 63.984 63.200 0.090 0.000 1.046 169 S HN 0.732 nan 8.310 nan 0.000 0.506 170 W N 4.515 125.819 121.300 0.007 0.000 2.499 170 W HA 0.334 4.995 4.660 0.001 0.000 0.320 170 W C -0.385 176.156 176.519 0.037 0.000 1.010 170 W CA -0.666 56.713 57.345 0.057 0.000 1.267 170 W CB 1.322 30.802 29.460 0.033 0.000 1.316 170 W HN 0.781 nan 8.180 nan 0.000 0.431 171 T N 0.780 115.285 114.554 -0.080 0.000 3.266 171 T HA 0.142 4.493 4.350 0.002 0.000 0.278 171 T C -0.010 174.628 174.700 -0.102 0.000 1.010 171 T CA -0.132 61.958 62.100 -0.017 0.000 0.909 171 T CB 0.498 69.350 68.868 -0.027 0.000 1.122 171 T HN 0.488 nan 8.240 nan 0.000 0.536 172 Q N 0.823 120.438 119.800 -0.308 0.000 2.257 172 Q HA 0.616 4.957 4.340 0.002 0.000 0.255 172 Q C 0.228 176.323 176.000 0.158 0.000 0.920 172 Q CA -0.673 55.003 55.803 -0.212 0.000 0.927 172 Q CB 1.186 29.636 28.738 -0.481 0.000 1.229 172 Q HN 0.501 nan 8.270 nan 0.000 0.433 173 G N 1.861 110.717 108.800 0.095 0.000 2.532 173 G HA2 0.326 4.287 3.960 0.002 0.000 0.291 173 G HA3 0.326 4.287 3.960 0.002 0.000 0.291 173 G C -0.504 174.481 174.900 0.142 0.000 1.349 173 G CA -0.553 44.618 45.100 0.119 0.000 1.038 173 G HN 0.653 nan 8.290 nan 0.000 0.518 174 S N -1.343 114.424 115.700 0.112 0.000 2.617 174 S HA 0.252 4.723 4.470 0.002 0.000 0.259 174 S C -0.683 174.040 174.600 0.204 0.000 1.301 174 S CA -0.151 58.139 58.200 0.149 0.000 0.984 174 S CB 0.674 63.937 63.200 0.104 0.000 0.954 174 S HN 0.512 nan 8.310 nan 0.000 0.572 175 W N 1.332 122.648 121.300 0.027 0.000 2.512 175 W HA 0.537 5.197 4.660 0.001 0.000 0.335 175 W C -0.141 176.398 176.519 0.033 0.000 1.088 175 W CA -0.531 56.833 57.345 0.031 0.000 1.236 175 W CB 0.859 30.341 29.460 0.036 0.000 1.307 175 W HN 0.691 nan 8.180 nan 0.000 0.567 176 T N 3.020 117.187 114.554 -0.645 0.000 2.916 176 T HA 0.302 4.653 4.350 0.002 0.000 0.292 176 T C -0.014 173.720 174.700 -1.611 0.000 1.064 176 T CA -0.825 60.790 62.100 -0.809 0.000 1.011 176 T CB 1.696 70.341 68.868 -0.372 0.000 1.152 176 T HN 0.624 nan 8.240 nan 0.000 0.510 177 L N 1.313 121.902 121.223 -1.057 0.000 2.072 177 L HA 0.102 4.443 4.340 0.002 0.000 0.205 177 L C 2.490 179.129 176.870 -0.386 0.000 1.079 177 L CA 2.090 56.486 54.840 -0.740 0.000 0.752 177 L CB -1.203 40.728 42.059 -0.213 0.000 0.906 177 L HN 0.978 nan 8.230 nan 0.000 0.436 178 T N -1.132 113.241 114.554 -0.302 0.000 2.668 178 T HA -0.054 4.297 4.350 0.002 0.000 0.262 178 T C 1.656 176.251 174.700 -0.176 0.000 1.045 178 T CA 1.201 63.195 62.100 -0.176 0.000 1.152 178 T CB -1.080 67.705 68.868 -0.138 0.000 0.864 178 T HN 0.475 nan 8.240 nan 0.000 0.419 179 G N 0.338 108.998 108.800 -0.233 0.000 2.539 179 G HA2 0.423 4.384 3.960 0.002 0.000 0.215 179 G HA3 0.423 4.384 3.960 0.002 0.000 0.215 179 G C 0.919 175.691 174.900 -0.214 0.000 1.141 179 G CA 0.449 45.439 45.100 -0.183 0.000 0.806 179 G HN 0.891 nan 8.290 nan 0.000 0.533 180 G N -0.164 108.364 108.800 -0.452 0.000 2.562 180 G HA2 -0.240 3.721 3.960 0.002 0.000 0.250 180 G HA3 -0.240 3.721 3.960 0.002 0.000 0.250 180 G C -0.131 174.691 174.900 -0.130 0.000 1.269 180 G CA -0.213 44.637 45.100 -0.417 0.000 0.919 180 G HN 0.619 nan 8.290 nan 0.000 0.574 181 L N 3.058 124.376 121.223 0.160 0.000 2.315 181 L HA 0.367 4.708 4.340 0.002 0.000 0.283 181 L C -1.197 175.707 176.870 0.056 0.000 1.089 181 L CA -1.446 53.494 54.840 0.167 0.000 0.833 181 L CB 0.860 43.039 42.059 0.199 0.000 1.170 181 L HN 0.498 nan 8.230 nan 0.000 0.442 182 P HA 0.063 nan 4.420 nan 0.000 0.274 182 P C -0.748 176.539 177.300 -0.022 0.000 1.231 182 P CA -0.527 62.569 63.100 -0.006 0.000 0.790 182 P CB 0.674 32.370 31.700 -0.007 0.000 0.951 183 Q N 0.331 120.112 119.800 -0.032 0.000 2.386 183 Q HA 0.295 4.636 4.340 0.002 0.000 0.282 183 Q C 0.126 176.084 176.000 -0.070 0.000 1.050 183 Q CA -0.225 55.550 55.803 -0.048 0.000 0.918 183 Q CB 0.409 29.123 28.738 -0.040 0.000 1.266 183 Q HN 0.589 nan 8.270 nan 0.000 0.423 184 A N 3.811 126.567 122.820 -0.106 0.000 2.488 184 A HA 0.110 4.431 4.320 0.002 0.000 0.249 184 A C -0.269 177.262 177.584 -0.090 0.000 1.083 184 A CA -0.095 51.858 52.037 -0.140 0.000 0.768 184 A CB 0.227 19.093 19.000 -0.223 0.000 1.017 184 A HN 0.662 nan 8.150 nan 0.000 0.496 185 K N 1.551 121.908 120.400 -0.071 0.000 2.336 185 K HA 0.129 4.450 4.320 0.002 0.000 0.262 185 K C -0.123 176.451 176.600 -0.043 0.000 0.992 185 K CA 0.101 56.359 56.287 -0.048 0.000 0.927 185 K CB 0.412 32.892 32.500 -0.034 0.000 0.956 185 K HN 0.601 nan 8.250 nan 0.000 0.495 186 K N 1.625 122.003 120.400 -0.037 0.000 2.270 186 K HA -0.021 4.300 4.320 0.002 0.000 0.276 186 K C 0.863 177.444 176.600 -0.031 0.000 1.023 186 K CA 0.172 56.440 56.287 -0.033 0.000 0.955 186 K CB 0.746 33.227 32.500 -0.032 0.000 0.975 186 K HN 0.475 nan 8.250 nan 0.000 0.471 187 E N 1.584 121.768 120.200 -0.027 0.000 2.058 187 E HA -0.240 4.111 4.350 0.002 0.000 0.194 187 E C 1.046 177.623 176.600 -0.037 0.000 0.997 187 E CA 1.774 58.158 56.400 -0.027 0.000 0.801 187 E CB 0.127 29.809 29.700 -0.029 0.000 0.746 187 E HN 0.718 nan 8.360 nan 0.000 0.450 188 D N 0.157 120.535 120.400 -0.037 0.000 2.311 188 D HA -0.213 4.428 4.640 0.002 0.000 0.212 188 D C 1.242 177.512 176.300 -0.050 0.000 0.972 188 D CA 0.906 54.882 54.000 -0.040 0.000 0.887 188 D CB -0.212 40.568 40.800 -0.033 0.000 0.915 188 D HN 0.321 nan 8.370 nan 0.000 0.497 189 E N -0.246 119.923 120.200 -0.052 0.000 2.318 189 E HA 0.133 4.484 4.350 0.002 0.000 0.193 189 E C 0.436 176.983 176.600 -0.088 0.000 0.998 189 E CA -0.020 56.343 56.400 -0.061 0.000 0.859 189 E CB 0.463 30.134 29.700 -0.049 0.000 0.812 189 E HN 0.300 nan 8.360 nan 0.000 0.492 190 L N 2.511 123.680 121.223 -0.089 0.000 2.262 190 L HA 0.172 4.513 4.340 0.002 0.000 0.288 190 L C -1.562 175.189 176.870 -0.198 0.000 1.035 190 L CA -1.726 53.036 54.840 -0.129 0.000 0.820 190 L CB 1.088 43.113 42.059 -0.056 0.000 1.204 190 L HN -0.088 nan 8.230 nan 0.000 0.424 191 P HA -0.177 nan 4.420 nan 0.000 0.216 191 P C -0.109 176.896 177.300 -0.492 0.000 1.153 191 P CA 1.470 64.214 63.100 -0.593 0.000 0.858 191 P CB 0.014 31.095 31.700 -1.032 0.000 0.789 192 F N -2.044 117.922 119.950 0.026 0.000 2.492 192 F HA 0.431 4.958 4.527 0.002 0.000 0.327 192 F C 0.841 176.692 175.800 0.085 0.000 1.079 192 F CA -1.513 56.505 58.000 0.030 0.000 0.967 192 F CB 0.309 39.288 39.000 -0.035 0.000 1.169 192 F HN -0.111 nan 8.300 nan 0.000 0.472 193 H N 1.894 121.064 119.070 0.167 0.000 2.541 193 H HA 0.654 5.211 4.556 0.002 0.000 0.316 193 H C -1.675 173.690 175.328 0.062 0.000 1.043 193 H CA -0.534 55.567 56.048 0.087 0.000 1.232 193 H CB 1.242 31.041 29.762 0.061 0.000 1.406 193 H HN 0.489 nan 8.280 nan 0.000 0.469 194 V N 6.573 126.333 119.914 -0.257 0.000 2.487 194 V HA 0.155 4.276 4.120 0.002 0.000 0.298 194 V C -0.213 175.639 176.094 -0.403 0.000 1.028 194 V CA -0.825 61.313 62.300 -0.271 0.000 0.860 194 V CB 1.784 33.592 31.823 -0.025 0.000 0.991 194 V HN 0.506 nan 8.190 nan 0.000 0.427 195 V N 4.319 124.005 119.914 -0.379 0.000 2.370 195 V HA 0.760 4.881 4.120 0.002 0.000 0.279 195 V C 0.431 176.466 176.094 -0.098 0.000 1.029 195 V CA -0.270 61.866 62.300 -0.274 0.000 0.870 195 V CB 1.384 33.044 31.823 -0.272 0.000 0.984 195 V HN 0.986 nan 8.190 nan 0.000 0.451 196 A N 4.654 127.416 122.820 -0.097 0.000 2.330 196 A HA 0.719 5.040 4.320 0.002 0.000 0.313 196 A C -1.120 176.333 177.584 -0.218 0.000 1.124 196 A CA -0.506 51.526 52.037 -0.009 0.000 0.774 196 A CB 0.600 19.690 19.000 0.150 0.000 1.198 196 A HN 0.724 nan 8.150 nan 0.000 0.465 197 Y N 1.950 122.011 120.300 -0.398 0.000 2.585 197 Y HA 0.126 4.677 4.550 0.002 0.000 0.354 197 Y C 0.680 175.998 175.900 -0.969 0.000 1.024 197 Y CA 0.171 57.881 58.100 -0.649 0.000 1.321 197 Y CB 0.606 38.569 38.460 -0.830 0.000 1.151 197 Y HN 0.760 nan 8.280 nan 0.000 0.525 198 D N 3.779 123.925 120.400 -0.424 0.000 2.380 198 D HA -0.082 4.559 4.640 0.002 0.000 0.270 198 D C -0.199 175.980 176.300 -0.202 0.000 1.363 198 D CA 0.340 54.176 54.000 -0.274 0.000 1.057 198 D CB -0.218 40.541 40.800 -0.068 0.000 1.096 198 D HN 0.306 nan 8.370 nan 0.000 0.524 199 F N 1.506 121.477 119.950 0.035 0.000 2.693 199 F HA 0.321 4.849 4.527 0.002 0.000 0.303 199 F C 1.851 177.660 175.800 0.016 0.000 1.143 199 F CA -0.097 57.921 58.000 0.031 0.000 1.389 199 F CB -0.160 38.821 39.000 -0.032 0.000 1.060 199 F HN 0.488 nan 8.300 nan 0.000 0.535 200 G N 0.238 109.104 108.800 0.111 0.000 2.754 200 G HA2 0.117 4.078 3.960 0.002 0.000 0.215 200 G HA3 0.117 4.078 3.960 0.002 0.000 0.215 200 G C 0.480 175.382 174.900 0.004 0.000 1.121 200 G CA -0.537 44.592 45.100 0.048 0.000 0.954 200 G HN 0.608 nan 8.290 nan 0.000 0.511 201 A N 0.133 122.954 122.820 0.001 0.000 2.199 201 A HA 0.624 4.945 4.320 0.002 0.000 0.300 201 A C 0.871 178.443 177.584 -0.021 0.000 1.308 201 A CA 1.230 53.266 52.037 -0.002 0.000 0.886 201 A CB 0.304 19.290 19.000 -0.025 0.000 1.139 201 A HN 0.905 nan 8.150 nan 0.000 0.513 202 K N -1.324 119.059 120.400 -0.028 0.000 2.588 202 K HA 0.264 4.585 4.320 0.002 0.000 0.250 202 K C 0.724 177.265 176.600 -0.098 0.000 0.972 202 K CA -0.609 55.663 56.287 -0.025 0.000 0.821 202 K CB 1.615 34.141 32.500 0.043 0.000 1.249 202 K HN 0.614 nan 8.250 nan 0.000 0.442 203 R N 0.844 121.279 120.500 -0.108 0.000 2.165 203 R HA -0.298 4.043 4.340 0.002 0.000 0.254 203 R C 1.427 177.664 176.300 -0.105 0.000 1.153 203 R CA 2.053 58.051 56.100 -0.169 0.000 0.971 203 R CB -0.330 30.037 30.300 0.112 0.000 0.878 203 R HN 0.503 nan 8.270 nan 0.000 0.449 204 N N 0.635 119.324 118.700 -0.019 0.000 2.205 204 N HA -0.098 4.643 4.740 0.002 0.000 0.186 204 N C 1.692 177.174 175.510 -0.047 0.000 1.015 204 N CA 1.058 54.107 53.050 -0.002 0.000 0.862 204 N CB -0.042 38.453 38.487 0.013 0.000 0.986 204 N HN 0.230 nan 8.380 nan 0.000 0.429 205 I N 0.017 120.560 120.570 -0.046 0.000 2.163 205 I HA -0.259 3.912 4.170 0.002 0.000 0.240 205 I C 1.913 177.918 176.117 -0.186 0.000 1.081 205 I CA 0.872 62.150 61.300 -0.037 0.000 1.353 205 I CB -0.672 37.337 38.000 0.015 0.000 1.054 205 I HN 0.125 nan 8.210 nan 0.000 0.407 206 L N 0.510 121.549 121.223 -0.308 0.000 2.021 206 L HA -0.257 4.084 4.340 0.002 0.000 0.215 206 L C 2.838 179.622 176.870 -0.145 0.000 1.074 206 L CA 1.716 56.292 54.840 -0.441 0.000 0.760 206 L CB -0.921 40.403 42.059 -1.226 0.000 0.889 206 L HN 0.209 nan 8.230 nan 0.000 0.433 207 R N -0.239 120.258 120.500 -0.005 0.000 2.083 207 R HA -0.131 4.210 4.340 0.002 0.000 0.237 207 R C 2.365 178.672 176.300 0.012 0.000 1.137 207 R CA 1.640 57.859 56.100 0.200 0.000 0.951 207 R CB -0.237 30.186 30.300 0.206 0.000 0.851 207 R HN 0.307 nan 8.270 nan 0.000 0.434 208 M N -0.043 119.458 119.600 -0.165 0.000 2.476 208 M HA -0.118 4.363 4.480 0.002 0.000 0.262 208 M C 1.731 177.783 176.300 -0.414 0.000 1.079 208 M CA 0.951 56.026 55.300 -0.376 0.000 1.104 208 M CB 0.099 32.268 32.600 -0.719 0.000 1.409 208 M HN 0.176 nan 8.290 nan 0.000 0.467 209 L N -0.969 120.116 121.223 -0.231 0.000 2.049 209 L HA -0.109 4.232 4.340 0.002 0.000 0.203 209 L C 2.236 179.131 176.870 0.041 0.000 1.074 209 L CA 0.817 55.635 54.840 -0.037 0.000 0.749 209 L CB -0.207 41.858 42.059 0.010 0.000 0.907 209 L HN 0.004 nan 8.230 nan 0.000 0.439 210 V N -0.495 119.457 119.914 0.063 0.000 2.392 210 V HA -0.314 3.807 4.120 0.002 0.000 0.249 210 V C 1.966 178.089 176.094 0.048 0.000 1.059 210 V CA 1.751 64.105 62.300 0.090 0.000 1.051 210 V CB -0.737 31.174 31.823 0.146 0.000 0.658 210 V HN 0.445 nan 8.190 nan 0.000 0.455 211 D N 0.471 120.879 120.400 0.014 0.000 2.228 211 D HA -0.152 4.489 4.640 0.002 0.000 0.203 211 D C 2.070 178.380 176.300 0.016 0.000 0.988 211 D CA 1.188 55.187 54.000 -0.003 0.000 0.864 211 D CB -0.193 40.577 40.800 -0.049 0.000 0.928 211 D HN 0.510 nan 8.370 nan 0.000 0.469 212 R N -0.942 119.585 120.500 0.044 0.000 2.466 212 R HA 0.371 4.712 4.340 0.002 0.000 0.279 212 R C 0.952 177.380 176.300 0.215 0.000 0.976 212 R CA 0.368 56.541 56.100 0.122 0.000 1.081 212 R CB 0.669 31.051 30.300 0.136 0.000 1.215 212 R HN 0.019 nan 8.270 nan 0.000 0.546 213 G N 0.834 109.689 108.800 0.092 0.000 2.165 213 G HA2 -0.244 3.717 3.960 0.002 0.000 0.226 213 G HA3 -0.244 3.717 3.960 0.002 0.000 0.226 213 G C -0.150 174.766 174.900 0.027 0.000 1.035 213 G CA -0.481 44.581 45.100 -0.064 0.000 0.744 213 G HN 0.358 nan 8.290 nan 0.000 0.501 214 C N 1.673 121.057 119.300 0.140 0.000 2.264 214 C HA 0.637 5.098 4.460 0.002 0.000 0.322 214 C C 0.943 176.014 174.990 0.134 0.000 1.210 214 C CA -1.189 57.935 59.018 0.176 0.000 1.539 214 C CB -0.040 27.806 27.740 0.177 0.000 2.167 214 C HN 0.707 nan 8.230 nan 0.000 0.463 215 R N 3.155 123.734 120.500 0.132 0.000 2.389 215 R HA 0.669 5.010 4.340 0.002 0.000 0.295 215 R C -1.234 175.202 176.300 0.226 0.000 1.075 215 R CA -0.118 56.072 56.100 0.149 0.000 1.005 215 R CB 0.328 30.689 30.300 0.102 0.000 0.987 215 R HN 0.666 nan 8.270 nan 0.000 0.452 216 L N 1.251 122.596 121.223 0.202 0.000 2.333 216 L HA 0.561 4.902 4.340 0.002 0.000 0.269 216 L C -0.146 176.807 176.870 0.138 0.000 1.010 216 L CA -0.978 53.953 54.840 0.151 0.000 0.818 216 L CB 2.223 44.320 42.059 0.063 0.000 1.306 216 L HN 0.558 nan 8.230 nan 0.000 0.430 217 T N 2.744 117.350 114.554 0.087 0.000 2.833 217 T HA 0.549 4.900 4.350 0.002 0.000 0.297 217 T C -0.406 174.200 174.700 -0.156 0.000 1.015 217 T CA -0.322 61.800 62.100 0.037 0.000 0.963 217 T CB 0.457 69.524 68.868 0.331 0.000 0.955 217 T HN 0.225 nan 8.240 nan 0.000 0.449 218 I N 5.434 125.792 120.570 -0.353 0.000 2.371 218 I HA 0.430 4.601 4.170 0.002 0.000 0.290 218 I C 0.564 176.489 176.117 -0.320 0.000 1.028 218 I CA -0.853 60.187 61.300 -0.433 0.000 1.345 218 I CB 0.487 38.011 38.000 -0.794 0.000 1.407 218 I HN 0.334 nan 8.210 nan 0.000 0.501 219 V N 5.645 125.378 119.914 -0.301 0.000 2.864 219 V HA 0.740 4.861 4.120 0.002 0.000 0.314 219 V C -2.697 173.268 176.094 -0.215 0.000 1.073 219 V CA -2.397 59.734 62.300 -0.281 0.000 0.956 219 V CB 1.991 33.518 31.823 -0.494 0.000 1.023 219 V HN 0.452 nan 8.190 nan 0.000 0.435 220 P HA 0.212 nan 4.420 nan 0.000 0.269 220 P C 0.734 178.070 177.300 0.061 0.000 1.217 220 P CA 0.605 63.705 63.100 -0.000 0.000 0.783 220 P CB 0.786 32.498 31.700 0.020 0.000 0.898 221 A N 2.211 125.131 122.820 0.167 0.000 1.933 221 A HA -0.232 4.089 4.320 0.002 0.000 0.218 221 A C 1.718 179.595 177.584 0.488 0.000 1.175 221 A CA 1.717 54.009 52.037 0.425 0.000 0.628 221 A CB -1.156 18.134 19.000 0.484 0.000 0.814 221 A HN 0.606 nan 8.150 nan 0.000 0.444 222 Q N 0.436 120.324 119.800 0.148 0.000 2.415 222 Q HA 0.095 4.436 4.340 0.002 0.000 0.206 222 Q C 0.036 176.155 176.000 0.198 0.000 0.946 222 Q CA 0.366 56.205 55.803 0.060 0.000 0.951 222 Q CB -0.255 28.347 28.738 -0.226 0.000 1.026 222 Q HN 0.534 nan 8.270 nan 0.000 0.510 223 T N 0.769 115.486 114.554 0.271 0.000 2.946 223 T HA 0.118 4.469 4.350 0.002 0.000 0.311 223 T C 0.381 175.303 174.700 0.370 0.000 1.063 223 T CA -0.071 62.148 62.100 0.199 0.000 1.139 223 T CB 0.852 69.673 68.868 -0.079 0.000 0.994 223 T HN 0.315 nan 8.240 nan 0.000 0.547 224 S N 1.187 117.027 115.700 0.234 0.000 2.578 224 S HA 0.518 4.989 4.470 0.002 0.000 0.283 224 S C 1.232 175.969 174.600 0.230 0.000 1.195 224 S CA -0.585 57.727 58.200 0.186 0.000 1.050 224 S CB 1.179 64.436 63.200 0.095 0.000 1.012 224 S HN 0.819 nan 8.310 nan 0.000 0.511 225 A N 1.898 124.741 122.820 0.039 0.000 2.263 225 A HA 0.134 4.455 4.320 0.002 0.000 0.205 225 A C 1.406 179.065 177.584 0.124 0.000 1.226 225 A CA 0.848 52.838 52.037 -0.078 0.000 0.810 225 A CB -0.756 17.777 19.000 -0.779 0.000 0.784 225 A HN 0.895 nan 8.150 nan 0.000 0.486 226 E N 0.143 120.412 120.200 0.114 0.000 2.134 226 E HA -0.016 4.335 4.350 0.002 0.000 0.194 226 E C 0.760 177.434 176.600 0.124 0.000 0.937 226 E CA 0.910 57.371 56.400 0.100 0.000 0.874 226 E CB 0.028 29.763 29.700 0.059 0.000 0.853 226 E HN 0.591 nan 8.360 nan 0.000 0.471 227 D N 0.231 120.701 120.400 0.116 0.000 2.323 227 D HA -0.025 4.616 4.640 0.002 0.000 0.239 227 D C 1.110 177.481 176.300 0.118 0.000 1.129 227 D CA 0.166 54.226 54.000 0.100 0.000 0.865 227 D CB 0.463 41.306 40.800 0.071 0.000 0.913 227 D HN 0.023 nan 8.370 nan 0.000 0.517 228 V N -0.146 119.878 119.914 0.184 0.000 3.013 228 V HA 0.073 4.194 4.120 0.002 0.000 0.238 228 V C 2.161 178.388 176.094 0.220 0.000 1.161 228 V CA 0.153 62.587 62.300 0.224 0.000 1.170 228 V CB 0.204 32.312 31.823 0.475 0.000 0.917 228 V HN 0.146 nan 8.190 nan 0.000 0.478 229 L N -0.159 121.221 121.223 0.262 0.000 2.465 229 L HA -0.071 4.270 4.340 0.002 0.000 0.224 229 L C 2.245 179.206 176.870 0.153 0.000 1.145 229 L CA 1.138 56.110 54.840 0.221 0.000 0.834 229 L CB -0.313 41.878 42.059 0.221 0.000 0.944 229 L HN 0.301 nan 8.230 nan 0.000 0.451 230 K N -0.254 120.226 120.400 0.133 0.000 2.217 230 K HA -0.067 4.254 4.320 0.002 0.000 0.202 230 K C 1.856 178.519 176.600 0.104 0.000 1.051 230 K CA 1.101 57.449 56.287 0.103 0.000 0.952 230 K CB 0.036 32.587 32.500 0.085 0.000 0.736 230 K HN 0.259 nan 8.250 nan 0.000 0.453 231 M N 0.476 120.150 119.600 0.124 0.000 2.618 231 M HA 0.003 4.484 4.480 0.002 0.000 0.240 231 M C -0.587 175.821 176.300 0.179 0.000 1.123 231 M CA 0.523 55.912 55.300 0.149 0.000 1.060 231 M CB -0.251 32.480 32.600 0.219 0.000 1.535 231 M HN 0.153 nan 8.290 nan 0.000 0.507 232 N N -0.075 118.718 118.700 0.155 0.000 2.714 232 N HA -0.108 4.633 4.740 0.002 0.000 0.253 232 N C -2.614 173.019 175.510 0.204 0.000 1.024 232 N CA -0.492 52.661 53.050 0.171 0.000 0.726 232 N CB -1.394 37.179 38.487 0.144 0.000 0.908 232 N HN 0.234 nan 8.380 nan 0.000 0.542 233 P HA -0.011 nan 4.420 nan 0.000 0.262 233 P C 0.272 177.572 177.300 0.001 0.000 1.199 233 P CA 0.171 63.278 63.100 0.010 0.000 0.763 233 P CB 0.609 32.230 31.700 -0.132 0.000 0.790 234 D N 1.674 122.089 120.400 0.025 0.000 2.218 234 D HA -0.022 4.619 4.640 0.002 0.000 0.204 234 D C 1.087 177.253 176.300 -0.222 0.000 0.976 234 D CA 1.422 55.449 54.000 0.045 0.000 0.853 234 D CB 0.232 41.118 40.800 0.143 0.000 0.939 234 D HN 0.591 nan 8.370 nan 0.000 0.481 235 G N -0.395 108.250 108.800 -0.258 0.000 2.616 235 G HA2 0.455 4.416 3.960 0.002 0.000 0.294 235 G HA3 0.455 4.416 3.960 0.002 0.000 0.294 235 G C -1.642 173.218 174.900 -0.066 0.000 1.489 235 G CA -0.766 44.189 45.100 -0.242 0.000 0.836 235 G HN -0.029 nan 8.290 nan 0.000 0.527 236 I N 0.983 121.586 120.570 0.056 0.000 2.354 236 I HA 0.533 4.704 4.170 0.002 0.000 0.292 236 I C -0.847 175.399 176.117 0.216 0.000 0.989 236 I CA -0.699 60.589 61.300 -0.020 0.000 1.188 236 I CB 1.586 39.347 38.000 -0.398 0.000 1.342 236 I HN 0.420 nan 8.210 nan 0.000 0.457 237 F N 7.718 127.680 119.950 0.021 0.000 2.482 237 F HA 0.659 5.187 4.527 0.002 0.000 0.331 237 F C -1.263 174.459 175.800 -0.129 0.000 1.115 237 F CA -0.953 56.992 58.000 -0.092 0.000 0.955 237 F CB 1.103 40.096 39.000 -0.011 0.000 1.136 237 F HN 0.140 nan 8.300 nan 0.000 0.452 238 L N 6.359 126.825 121.223 -1.262 0.000 2.318 238 L HA 0.427 4.768 4.340 0.002 0.000 0.277 238 L C 0.383 176.553 176.870 -1.167 0.000 1.008 238 L CA -0.809 53.563 54.840 -0.780 0.000 0.846 238 L CB 1.005 42.953 42.059 -0.186 0.000 1.220 238 L HN 0.720 nan 8.230 nan 0.000 0.423 239 S N 2.737 117.892 115.700 -0.909 0.000 2.617 239 S HA 0.191 4.662 4.470 0.002 0.000 0.255 239 S C 0.391 175.007 174.600 0.027 0.000 1.318 239 S CA -0.538 57.436 58.200 -0.377 0.000 0.978 239 S CB 0.650 63.778 63.200 -0.120 0.000 0.961 239 S HN 0.766 nan 8.310 nan 0.000 0.582 240 N N 0.496 119.216 118.700 0.035 0.000 2.374 240 N HA 0.601 5.342 4.740 0.002 0.000 0.284 240 N C 0.224 175.795 175.510 0.102 0.000 1.280 240 N CA 0.025 53.098 53.050 0.038 0.000 0.963 240 N CB -0.097 38.444 38.487 0.089 0.000 1.141 240 N HN 1.200 nan 8.380 nan 0.000 0.565 241 G N -1.794 107.043 108.800 0.062 0.000 2.347 241 G HA2 0.246 4.207 3.960 0.002 0.000 0.303 241 G HA3 0.246 4.207 3.960 0.002 0.000 0.303 241 G C -3.332 171.589 174.900 0.035 0.000 1.481 241 G CA -0.899 44.241 45.100 0.066 0.000 0.914 241 G HN 0.517 nan 8.290 nan 0.000 0.638 242 P HA 0.479 nan 4.420 nan 0.000 0.275 242 P C 1.265 178.608 177.300 0.071 0.000 1.270 242 P CA 1.180 64.323 63.100 0.071 0.000 0.791 242 P CB 0.259 32.021 31.700 0.103 0.000 1.089 243 G N -0.165 108.719 108.800 0.140 0.000 2.625 243 G HA2 -0.240 3.721 3.960 0.002 0.000 0.311 243 G HA3 -0.240 3.721 3.960 0.002 0.000 0.311 243 G C -0.408 174.430 174.900 -0.103 0.000 1.324 243 G CA -0.025 45.169 45.100 0.155 0.000 0.918 243 G HN 0.674 nan 8.290 nan 0.000 0.556 244 D N 1.104 121.289 120.400 -0.358 0.000 2.371 244 D HA 0.327 4.968 4.640 0.002 0.000 0.256 244 D C -0.614 175.319 176.300 -0.612 0.000 1.193 244 D CA -1.321 52.096 54.000 -0.972 0.000 0.881 244 D CB 1.312 41.749 40.800 -0.606 0.000 1.143 244 D HN 0.056 nan 8.370 nan 0.000 0.473 245 P HA 0.034 nan 4.420 nan 0.000 0.235 245 P C 0.930 177.967 177.300 -0.439 0.000 1.177 245 P CA 0.316 63.114 63.100 -0.502 0.000 0.785 245 P CB 0.260 31.674 31.700 -0.477 0.000 0.885 246 A N 1.942 124.508 122.820 -0.422 0.000 1.859 246 A HA -0.148 4.173 4.320 0.002 0.000 0.217 246 A C -0.012 177.412 177.584 -0.266 0.000 1.198 246 A CA 2.267 54.120 52.037 -0.306 0.000 0.629 246 A CB -2.354 16.496 19.000 -0.250 0.000 0.830 246 A HN 0.219 nan 8.150 nan 0.000 0.446 247 P HA -0.038 nan 4.420 nan 0.000 0.218 247 P C 0.306 177.454 177.300 -0.252 0.000 1.149 247 P CA 0.701 63.691 63.100 -0.184 0.000 0.817 247 P CB -0.627 31.003 31.700 -0.117 0.000 0.785 248 C N 2.784 121.852 119.300 -0.387 0.000 3.353 248 C HA -0.021 4.440 4.460 0.002 0.000 0.427 248 C C 1.739 176.234 174.990 -0.825 0.000 1.122 248 C CA -0.326 58.237 59.018 -0.758 0.000 1.119 248 C CB -2.544 24.789 27.740 -0.678 0.000 1.688 248 C HN 0.397 nan 8.230 nan 0.000 0.601 249 D N 2.409 122.430 120.400 -0.631 0.000 2.088 249 D HA -0.271 4.370 4.640 0.002 0.000 0.191 249 D C 1.551 177.655 176.300 -0.327 0.000 0.992 249 D CA 2.050 55.845 54.000 -0.342 0.000 0.831 249 D CB -0.940 39.800 40.800 -0.100 0.000 0.973 249 D HN 0.669 nan 8.370 nan 0.000 0.447 250 Y N 0.535 120.787 120.300 -0.080 0.000 2.151 250 Y HA -0.015 4.536 4.550 0.002 0.000 0.284 250 Y C 2.740 178.583 175.900 -0.095 0.000 1.166 250 Y CA 1.103 59.166 58.100 -0.061 0.000 1.163 250 Y CB -1.160 37.295 38.460 -0.009 0.000 0.974 250 Y HN 0.101 nan 8.280 nan 0.000 0.511 251 A N 1.600 124.170 122.820 -0.417 0.000 1.902 251 A HA -0.091 4.230 4.320 0.002 0.000 0.217 251 A C 2.309 179.686 177.584 -0.344 0.000 1.181 251 A CA 1.895 53.738 52.037 -0.322 0.000 0.623 251 A CB -1.072 17.642 19.000 -0.477 0.000 0.818 251 A HN 0.583 nan 8.150 nan 0.000 0.443 252 I N -0.469 119.877 120.570 -0.374 0.000 2.179 252 I HA -0.234 3.937 4.170 0.002 0.000 0.242 252 I C 2.617 178.589 176.117 -0.243 0.000 1.088 252 I CA 1.837 62.958 61.300 -0.298 0.000 1.357 252 I CB -1.191 36.642 38.000 -0.278 0.000 1.051 252 I HN 0.266 nan 8.210 nan 0.000 0.409 253 T N 1.253 115.678 114.554 -0.215 0.000 2.580 253 T HA -0.238 4.113 4.350 0.002 0.000 0.265 253 T C 2.134 176.684 174.700 -0.250 0.000 1.063 253 T CA 1.825 63.816 62.100 -0.181 0.000 1.170 253 T CB -0.560 68.236 68.868 -0.120 0.000 0.863 253 T HN 0.498 nan 8.240 nan 0.000 0.418 254 A N 1.221 123.874 122.820 -0.277 0.000 1.896 254 A HA -0.194 4.127 4.320 0.002 0.000 0.220 254 A C 2.334 179.406 177.584 -0.853 0.000 1.206 254 A CA 2.075 53.824 52.037 -0.480 0.000 0.647 254 A CB -1.136 17.665 19.000 -0.331 0.000 0.828 254 A HN 0.559 nan 8.150 nan 0.000 0.455 255 I N -1.069 119.209 120.570 -0.487 0.000 2.127 255 I HA -0.355 3.816 4.170 0.002 0.000 0.241 255 I C 2.820 178.819 176.117 -0.196 0.000 1.075 255 I CA 1.917 63.091 61.300 -0.210 0.000 1.334 255 I CB -0.547 37.382 38.000 -0.119 0.000 1.040 255 I HN 0.453 nan 8.210 nan 0.000 0.405 256 Q N 0.416 120.090 119.800 -0.210 0.000 2.197 256 Q HA -0.310 4.031 4.340 0.002 0.000 0.211 256 Q C 2.123 178.045 176.000 -0.130 0.000 0.993 256 Q CA 1.938 57.654 55.803 -0.146 0.000 0.883 256 Q CB -0.054 28.598 28.738 -0.143 0.000 0.916 256 Q HN 0.281 nan 8.270 nan 0.000 0.418 257 K N -0.700 119.562 120.400 -0.231 0.000 2.116 257 K HA -0.059 4.262 4.320 0.002 0.000 0.203 257 K C 1.445 178.016 176.600 -0.047 0.000 1.052 257 K CA 0.800 56.982 56.287 -0.174 0.000 0.952 257 K CB 0.029 32.374 32.500 -0.259 0.000 0.729 257 K HN 0.094 nan 8.250 nan 0.000 0.446 258 F N 0.634 120.579 119.950 -0.009 0.000 2.216 258 F HA -0.043 4.485 4.527 0.002 0.000 0.300 258 F C 1.307 177.105 175.800 -0.004 0.000 1.085 258 F CA 0.776 58.777 58.000 0.001 0.000 1.326 258 F CB -0.535 38.457 39.000 -0.012 0.000 1.027 258 F HN -0.079 nan 8.300 nan 0.000 0.497 259 L N -0.284 121.021 121.223 0.137 0.000 2.693 259 L HA -0.041 4.300 4.340 0.002 0.000 0.242 259 L C 1.473 178.374 176.870 0.052 0.000 1.157 259 L CA 0.580 55.462 54.840 0.070 0.000 0.929 259 L CB -0.495 41.574 42.059 0.018 0.000 1.103 259 L HN 0.221 nan 8.230 nan 0.000 0.430 260 E N -1.038 119.203 120.200 0.069 0.000 2.332 260 E HA 0.010 4.361 4.350 0.002 0.000 0.202 260 E C 1.109 177.759 176.600 0.083 0.000 0.877 260 E CA 0.320 56.753 56.400 0.056 0.000 0.979 260 E CB 0.605 30.325 29.700 0.033 0.000 0.969 260 E HN 0.406 nan 8.360 nan 0.000 0.495 261 T N -1.216 113.411 114.554 0.121 0.000 2.810 261 T HA 0.122 4.473 4.350 0.002 0.000 0.277 261 T C 0.588 175.380 174.700 0.154 0.000 0.973 261 T CA -0.583 61.604 62.100 0.144 0.000 0.949 261 T CB 1.071 70.049 68.868 0.184 0.000 1.075 261 T HN -0.279 nan 8.240 nan 0.000 0.537 262 D N -0.027 120.499 120.400 0.211 0.000 2.328 262 D HA 0.252 4.893 4.640 0.002 0.000 0.221 262 D C 0.534 177.019 176.300 0.307 0.000 1.072 262 D CA -0.032 54.119 54.000 0.251 0.000 0.850 262 D CB -0.187 40.752 40.800 0.232 0.000 0.922 262 D HN 0.529 nan 8.370 nan 0.000 0.516 263 I N 2.998 123.650 120.570 0.136 0.000 2.752 263 I HA -0.022 4.149 4.170 0.002 0.000 0.289 263 I C -1.954 174.004 176.117 -0.265 0.000 1.197 263 I CA -1.133 59.919 61.300 -0.413 0.000 1.432 263 I CB 0.327 38.146 38.000 -0.301 0.000 1.359 263 I HN -0.275 nan 8.210 nan 0.000 0.571 264 P HA 0.114 nan 4.420 nan 0.000 0.271 264 P C -0.577 176.795 177.300 0.119 0.000 1.220 264 P CA -0.022 63.054 63.100 -0.040 0.000 0.768 264 P CB 1.078 32.764 31.700 -0.023 0.000 0.848 265 V N 5.594 125.592 119.914 0.141 0.000 2.495 265 V HA 0.543 4.664 4.120 0.002 0.000 0.298 265 V C -1.186 174.855 176.094 -0.087 0.000 1.031 265 V CA -0.589 61.742 62.300 0.052 0.000 0.871 265 V CB 1.098 32.905 31.823 -0.026 0.000 0.988 265 V HN 0.341 nan 8.190 nan 0.000 0.432 266 F N 4.929 124.501 119.950 -0.631 0.000 2.539 266 F HA 0.849 5.377 4.527 0.002 0.000 0.328 266 F C 0.134 175.499 175.800 -0.724 0.000 1.148 266 F CA -1.291 56.017 58.000 -1.153 0.000 0.940 266 F CB 1.766 39.296 39.000 -2.450 0.000 1.194 266 F HN 0.527 nan 8.300 nan 0.000 0.438 267 G N 6.751 115.141 108.800 -0.684 0.000 2.590 267 G HA2 0.643 4.604 3.960 0.002 0.000 0.310 267 G HA3 0.643 4.604 3.960 0.002 0.000 0.310 267 G C -1.562 172.953 174.900 -0.642 0.000 1.347 267 G CA -0.619 44.041 45.100 -0.734 0.000 0.963 267 G HN 0.578 nan 8.290 nan 0.000 0.494 268 I N 1.638 121.823 120.570 -0.642 0.000 2.441 268 I HA 0.276 4.447 4.170 0.002 0.000 0.295 268 I C 1.315 177.253 176.117 -0.299 0.000 0.994 268 I CA -0.464 60.596 61.300 -0.400 0.000 1.144 268 I CB 1.605 39.441 38.000 -0.273 0.000 1.314 268 I HN 0.828 nan 8.210 nan 0.000 0.445 269 C N 4.082 123.185 119.300 -0.328 0.000 5.885 269 C HA -0.346 4.115 4.460 0.002 0.000 0.328 269 C C 2.184 177.067 174.990 -0.179 0.000 2.433 269 C CA 1.990 60.823 59.018 -0.309 0.000 2.197 269 C CB -1.577 25.945 27.740 -0.362 0.000 3.236 269 C HN 0.899 nan 8.230 nan 0.000 0.260 270 L N 1.878 123.008 121.223 -0.155 0.000 2.027 270 L HA 0.209 4.550 4.340 0.002 0.000 0.206 270 L C 2.509 179.184 176.870 -0.325 0.000 1.074 270 L CA 3.213 57.926 54.840 -0.211 0.000 0.745 270 L CB -1.228 40.716 42.059 -0.193 0.000 0.898 270 L HN 0.771 nan 8.230 nan 0.000 0.433 271 G N -2.017 106.612 108.800 -0.284 0.000 2.485 271 G HA2 -0.402 3.559 3.960 0.002 0.000 0.221 271 G HA3 -0.402 3.559 3.960 0.002 0.000 0.221 271 G C 1.490 176.206 174.900 -0.306 0.000 1.115 271 G CA 1.213 46.124 45.100 -0.314 0.000 0.751 271 G HN 0.676 nan 8.290 nan 0.000 0.567 272 H N -0.028 118.834 119.070 -0.347 0.000 2.436 272 H HA 0.101 4.658 4.556 0.002 0.000 0.294 272 H C 2.555 177.719 175.328 -0.272 0.000 1.048 272 H CA 1.645 57.515 56.048 -0.297 0.000 1.353 272 H CB 0.088 29.678 29.762 -0.288 0.000 1.414 272 H HN 0.405 nan 8.280 nan 0.000 0.536 273 Q N 0.005 119.615 119.800 -0.317 0.000 2.187 273 Q HA 0.017 4.358 4.340 0.002 0.000 0.199 273 Q C 2.277 178.046 176.000 -0.384 0.000 0.957 273 Q CA 1.046 56.631 55.803 -0.363 0.000 0.857 273 Q CB 0.204 28.783 28.738 -0.265 0.000 0.929 273 Q HN 0.454 nan 8.270 nan 0.000 0.453 274 L N 0.204 121.178 121.223 -0.416 0.000 1.955 274 L HA -0.217 4.124 4.340 0.002 0.000 0.213 274 L C 2.326 178.992 176.870 -0.339 0.000 1.072 274 L CA 1.030 55.617 54.840 -0.421 0.000 0.755 274 L CB -0.830 40.902 42.059 -0.545 0.000 0.888 274 L HN 0.297 nan 8.230 nan 0.000 0.432 275 L N 0.688 121.720 121.223 -0.319 0.000 2.103 275 L HA -0.244 4.097 4.340 0.002 0.000 0.215 275 L C 2.476 179.194 176.870 -0.252 0.000 1.080 275 L CA 2.138 56.825 54.840 -0.256 0.000 0.764 275 L CB -0.733 41.178 42.059 -0.247 0.000 0.890 275 L HN 0.201 nan 8.230 nan 0.000 0.435 276 A N -0.884 121.742 122.820 -0.323 0.000 1.968 276 A HA -0.032 4.289 4.320 0.002 0.000 0.217 276 A C 2.207 179.660 177.584 -0.218 0.000 1.169 276 A CA 1.683 53.550 52.037 -0.283 0.000 0.638 276 A CB -0.622 18.160 19.000 -0.363 0.000 0.812 276 A HN 0.547 nan 8.150 nan 0.000 0.446 277 L N -1.175 119.907 121.223 -0.236 0.000 2.102 277 L HA -0.025 4.316 4.340 0.002 0.000 0.202 277 L C 3.031 179.793 176.870 -0.181 0.000 1.076 277 L CA 0.854 55.570 54.840 -0.206 0.000 0.761 277 L CB -0.528 41.388 42.059 -0.238 0.000 0.921 277 L HN 0.367 nan 8.230 nan 0.000 0.444 278 A N -0.968 121.736 122.820 -0.195 0.000 1.978 278 A HA -0.211 4.110 4.320 0.002 0.000 0.220 278 A C 2.508 180.015 177.584 -0.127 0.000 1.170 278 A CA 2.124 54.062 52.037 -0.165 0.000 0.636 278 A CB -0.532 18.367 19.000 -0.169 0.000 0.810 278 A HN 0.328 nan 8.150 nan 0.000 0.448 279 S N -2.619 113.004 115.700 -0.129 0.000 2.414 279 S HA 0.279 4.750 4.470 0.002 0.000 0.227 279 S C 1.447 175.994 174.600 -0.088 0.000 1.022 279 S CA 1.613 59.753 58.200 -0.100 0.000 0.958 279 S CB 0.065 63.205 63.200 -0.101 0.000 0.797 279 S HN 1.465 nan 8.310 nan 0.000 0.493 280 G N -0.403 108.335 108.800 -0.103 0.000 2.485 280 G HA2 0.057 4.018 3.960 0.002 0.000 0.181 280 G HA3 0.057 4.018 3.960 0.002 0.000 0.181 280 G C 0.201 175.048 174.900 -0.088 0.000 0.999 280 G CA 0.071 45.119 45.100 -0.087 0.000 0.721 280 G HN 0.730 nan 8.290 nan 0.000 0.486 281 A N 0.270 123.029 122.820 -0.102 0.000 2.251 281 A HA 0.764 5.085 4.320 0.002 0.000 0.278 281 A C 0.340 177.861 177.584 -0.105 0.000 1.206 281 A CA 0.238 52.217 52.037 -0.096 0.000 0.822 281 A CB 0.465 19.402 19.000 -0.106 0.000 1.187 281 A HN 0.298 nan 8.150 nan 0.000 0.504 282 K N -0.182 120.163 120.400 -0.092 0.000 2.426 282 K HA 0.504 4.825 4.320 0.002 0.000 0.251 282 K C -0.649 175.901 176.600 -0.083 0.000 0.941 282 K CA -0.424 55.809 56.287 -0.089 0.000 0.808 282 K CB 1.907 34.367 32.500 -0.067 0.000 1.265 282 K HN 0.888 nan 8.250 nan 0.000 0.432 283 T N -2.251 112.251 114.554 -0.086 0.000 2.923 283 T HA 0.713 5.064 4.350 0.002 0.000 0.281 283 T C 0.118 174.816 174.700 -0.004 0.000 0.995 283 T CA -0.668 61.399 62.100 -0.055 0.000 0.985 283 T CB 1.319 70.137 68.868 -0.084 0.000 1.114 283 T HN 0.499 nan 8.240 nan 0.000 0.548 284 V N -1.772 118.176 119.914 0.057 0.000 3.048 284 V HA 0.682 4.803 4.120 0.002 0.000 0.303 284 V C -0.884 175.298 176.094 0.147 0.000 1.214 284 V CA -1.365 60.982 62.300 0.080 0.000 0.984 284 V CB 1.713 33.545 31.823 0.014 0.000 1.054 284 V HN 1.251 nan 8.190 nan 0.000 0.430 285 K N 3.572 124.034 120.400 0.103 0.000 2.276 285 K HA 0.577 4.898 4.320 0.002 0.000 0.283 285 K C -0.115 176.369 176.600 -0.193 0.000 1.044 285 K CA -0.592 55.612 56.287 -0.138 0.000 0.944 285 K CB 1.217 33.607 32.500 -0.185 0.000 1.012 285 K HN 0.889 nan 8.250 nan 0.000 0.472 286 M N 3.842 123.264 119.600 -0.296 0.000 2.240 286 M HA 0.017 4.498 4.480 0.002 0.000 0.333 286 M C 1.410 177.561 176.300 -0.249 0.000 1.110 286 M CA 0.355 55.489 55.300 -0.275 0.000 1.173 286 M CB 0.984 33.367 32.600 -0.362 0.000 1.458 286 M HN 0.706 nan 8.290 nan 0.000 0.458 287 K N 2.018 122.273 120.400 -0.241 0.000 2.063 287 K HA -0.188 4.133 4.320 0.002 0.000 0.208 287 K C 0.733 177.304 176.600 -0.049 0.000 1.048 287 K CA 2.175 58.372 56.287 -0.151 0.000 0.928 287 K CB 0.085 32.484 32.500 -0.169 0.000 0.713 287 K HN 0.726 nan 8.250 nan 0.000 0.442 288 F N -3.457 116.437 119.950 -0.093 0.000 3.021 288 F HA 0.402 4.930 4.527 0.002 0.000 0.376 288 F C 0.420 176.114 175.800 -0.178 0.000 1.075 288 F CA -0.011 57.930 58.000 -0.098 0.000 1.073 288 F CB 0.019 38.991 39.000 -0.048 0.000 1.243 288 F HN 0.141 nan 8.300 nan 0.000 0.540 289 G N 1.592 110.146 108.800 -0.410 0.000 2.601 289 G HA2 -0.219 3.742 3.960 0.002 0.000 0.252 289 G HA3 -0.219 3.742 3.960 0.002 0.000 0.252 289 G C -0.989 173.497 174.900 -0.690 0.000 1.294 289 G CA 0.042 44.736 45.100 -0.676 0.000 0.912 289 G HN 0.854 nan 8.290 nan 0.000 0.574 290 H N -0.094 118.295 119.070 -1.136 0.000 2.860 290 H HA 0.580 5.137 4.556 0.002 0.000 0.312 290 H C -0.915 173.887 175.328 -0.877 0.000 0.995 290 H CA -0.562 54.995 56.048 -0.817 0.000 1.311 290 H CB 1.153 30.454 29.762 -0.768 0.000 1.478 290 H HN 0.604 nan 8.280 nan 0.000 0.508 291 H N 2.464 121.572 119.070 0.063 0.000 2.854 291 H HA 0.534 5.091 4.556 0.002 0.000 0.275 291 H C 0.078 175.505 175.328 0.165 0.000 1.198 291 H CA -0.572 55.528 56.048 0.088 0.000 1.489 291 H CB 1.505 31.285 29.762 0.031 0.000 1.519 291 H HN 0.901 nan 8.280 nan 0.000 0.503 292 G N 0.002 108.955 108.800 0.254 0.000 2.428 292 G HA2 0.416 4.377 3.960 0.002 0.000 0.304 292 G HA3 0.416 4.377 3.960 0.002 0.000 0.304 292 G C -0.307 174.699 174.900 0.176 0.000 1.303 292 G CA -0.260 44.980 45.100 0.233 0.000 0.825 292 G HN 0.498 nan 8.290 nan 0.000 0.484 293 G N -0.592 108.299 108.800 0.152 0.000 4.238 293 G HA2 0.387 4.348 3.960 0.002 0.000 0.292 293 G HA3 0.387 4.348 3.960 0.002 0.000 0.292 293 G C 0.328 175.286 174.900 0.097 0.000 1.036 293 G CA 0.637 45.807 45.100 0.116 0.000 0.812 293 G HN 0.961 nan 8.290 nan 0.000 0.489 294 N N -1.185 117.577 118.700 0.104 0.000 2.194 294 N HA 0.096 4.837 4.740 0.002 0.000 0.231 294 N C -0.319 175.141 175.510 -0.083 0.000 1.247 294 N CA -0.660 52.422 53.050 0.054 0.000 0.884 294 N CB -0.529 38.021 38.487 0.105 0.000 1.146 294 N HN 0.300 nan 8.380 nan 0.000 0.516 295 H N 2.418 121.366 119.070 -0.204 0.000 2.899 295 H HA 0.254 4.811 4.556 0.002 0.000 0.303 295 H C -2.256 172.821 175.328 -0.418 0.000 1.042 295 H CA -1.157 54.578 56.048 -0.523 0.000 1.479 295 H CB 0.993 30.525 29.762 -0.383 0.000 1.493 295 H HN 0.136 nan 8.280 nan 0.000 0.534 296 P HA 0.113 nan 4.420 nan 0.000 0.292 296 P C -1.058 176.222 177.300 -0.034 0.000 1.287 296 P CA -0.261 62.704 63.100 -0.226 0.000 0.800 296 P CB 1.800 33.331 31.700 -0.281 0.000 0.945 297 V N 3.582 123.535 119.914 0.065 0.000 3.007 297 V HA 0.493 4.614 4.120 0.002 0.000 0.311 297 V C -0.069 176.116 176.094 0.151 0.000 1.120 297 V CA -0.743 61.636 62.300 0.132 0.000 0.980 297 V CB 2.681 34.616 31.823 0.186 0.000 1.033 297 V HN 0.490 nan 8.190 nan 0.000 0.429 298 K N 1.968 122.473 120.400 0.175 0.000 2.292 298 K HA 0.398 4.719 4.320 0.002 0.000 0.257 298 K C -0.950 175.791 176.600 0.235 0.000 0.940 298 K CA -0.606 55.782 56.287 0.168 0.000 0.811 298 K CB 1.710 34.273 32.500 0.105 0.000 1.120 298 K HN 0.717 nan 8.250 nan 0.000 0.428 299 D N 4.531 125.075 120.400 0.239 0.000 2.344 299 D HA 0.014 4.655 4.640 0.002 0.000 0.253 299 D C 1.135 177.432 176.300 -0.006 0.000 1.255 299 D CA -0.230 53.842 54.000 0.120 0.000 0.894 299 D CB 1.220 42.104 40.800 0.140 0.000 1.067 299 D HN 0.424 nan 8.370 nan 0.000 0.492 300 V N 2.283 122.156 119.914 -0.069 0.000 2.667 300 V HA -0.122 3.999 4.120 0.002 0.000 0.252 300 V C 2.059 178.123 176.094 -0.049 0.000 1.065 300 V CA 0.958 63.237 62.300 -0.035 0.000 1.083 300 V CB -0.674 31.138 31.823 -0.019 0.000 0.692 300 V HN 0.407 nan 8.190 nan 0.000 0.468 301 E N 1.147 121.293 120.200 -0.090 0.000 2.007 301 E HA -0.181 4.170 4.350 0.002 0.000 0.194 301 E C 2.262 178.826 176.600 -0.059 0.000 0.999 301 E CA 1.681 58.029 56.400 -0.086 0.000 0.811 301 E CB -0.174 29.447 29.700 -0.131 0.000 0.762 301 E HN 0.581 nan 8.360 nan 0.000 0.450 302 K N 0.160 120.529 120.400 -0.053 0.000 2.365 302 K HA -0.055 4.266 4.320 0.002 0.000 0.199 302 K C 0.633 177.229 176.600 -0.008 0.000 1.045 302 K CA 0.626 56.896 56.287 -0.028 0.000 0.962 302 K CB -0.001 32.487 32.500 -0.020 0.000 0.759 302 K HN 0.061 nan 8.250 nan 0.000 0.469 303 N N 0.111 118.810 118.700 -0.001 0.000 2.747 303 N HA -0.148 4.593 4.740 0.002 0.000 0.249 303 N C -0.666 174.859 175.510 0.025 0.000 1.107 303 N CA 0.830 53.888 53.050 0.013 0.000 0.707 303 N CB -1.484 37.007 38.487 0.007 0.000 1.054 303 N HN 0.151 nan 8.380 nan 0.000 0.555 304 V N -3.628 116.308 119.914 0.037 0.000 3.093 304 V HA 0.933 5.054 4.120 0.002 0.000 0.320 304 V C 0.596 176.728 176.094 0.063 0.000 1.093 304 V CA -0.699 61.627 62.300 0.043 0.000 1.016 304 V CB 2.229 34.075 31.823 0.038 0.000 1.096 304 V HN -0.042 nan 8.190 nan 0.000 0.452 305 V N 2.165 122.112 119.914 0.055 0.000 2.914 305 V HA 0.688 4.809 4.120 0.002 0.000 0.314 305 V C -0.215 175.912 176.094 0.053 0.000 1.084 305 V CA -0.554 61.782 62.300 0.060 0.000 0.963 305 V CB 1.806 33.655 31.823 0.044 0.000 1.025 305 V HN 1.012 nan 8.190 nan 0.000 0.432 306 M N 4.136 123.772 119.600 0.060 0.000 2.446 306 M HA 0.617 5.098 4.480 0.002 0.000 0.294 306 M C -1.553 174.776 176.300 0.048 0.000 1.158 306 M CA -0.628 54.705 55.300 0.054 0.000 0.899 306 M CB 2.492 35.125 32.600 0.055 0.000 1.687 306 M HN 0.249 nan 8.290 nan 0.000 0.455 307 I N 2.531 123.126 120.570 0.041 0.000 2.331 307 I HA 0.543 4.714 4.170 0.002 0.000 0.292 307 I C 0.344 176.504 176.117 0.072 0.000 0.998 307 I CA -0.070 61.245 61.300 0.026 0.000 1.267 307 I CB 1.063 39.074 38.000 0.018 0.000 1.386 307 I HN 0.845 nan 8.210 nan 0.000 0.476 308 T N 2.005 116.613 114.554 0.090 0.000 2.883 308 T HA 0.803 5.154 4.350 0.002 0.000 0.296 308 T C -0.457 174.334 174.700 0.151 0.000 1.117 308 T CA -0.953 61.236 62.100 0.148 0.000 1.006 308 T CB 2.059 71.055 68.868 0.213 0.000 1.191 308 T HN 0.641 nan 8.240 nan 0.000 0.508 309 A N 2.128 125.062 122.820 0.188 0.000 2.309 309 A HA 0.615 4.936 4.320 0.002 0.000 0.290 309 A C -0.036 177.686 177.584 0.230 0.000 1.206 309 A CA -0.567 51.574 52.037 0.173 0.000 0.850 309 A CB 0.103 19.201 19.000 0.164 0.000 1.118 309 A HN 0.656 nan 8.150 nan 0.000 0.523 310 Q N 1.738 121.637 119.800 0.166 0.000 2.340 310 Q HA 0.424 4.765 4.340 0.002 0.000 0.268 310 Q C -1.284 174.784 176.000 0.113 0.000 1.031 310 Q CA -0.548 55.371 55.803 0.194 0.000 0.804 310 Q CB 2.161 30.925 28.738 0.042 0.000 1.286 310 Q HN 0.750 nan 8.270 nan 0.000 0.448 311 N N 2.146 120.947 118.700 0.167 0.000 2.701 311 N HA 0.196 4.937 4.740 0.002 0.000 0.258 311 N C -2.098 173.477 175.510 0.109 0.000 1.262 311 N CA -0.277 52.806 53.050 0.055 0.000 0.780 311 N CB 0.420 38.842 38.487 -0.108 0.000 1.380 311 N HN 0.767 nan 8.380 nan 0.000 0.548 312 H N -1.027 117.943 119.070 -0.166 0.000 3.121 312 H HA 0.527 5.084 4.556 0.002 0.000 0.337 312 H C -0.130 175.035 175.328 -0.272 0.000 1.198 312 H CA -0.910 55.056 56.048 -0.137 0.000 1.274 312 H CB 0.899 30.590 29.762 -0.119 0.000 1.954 312 H HN 0.193 nan 8.280 nan 0.000 0.531 313 G N 0.923 109.664 108.800 -0.098 0.000 3.274 313 G HA2 0.270 4.231 3.960 0.002 0.000 0.250 313 G HA3 0.270 4.231 3.960 0.002 0.000 0.250 313 G C -0.840 173.783 174.900 -0.461 0.000 1.024 313 G CA -0.080 44.823 45.100 -0.327 0.000 0.840 313 G HN 0.317 nan 8.290 nan 0.000 0.522 314 F N 0.661 120.614 119.950 0.006 0.000 2.522 314 F HA 0.788 5.316 4.527 0.002 0.000 0.324 314 F C 0.313 176.080 175.800 -0.055 0.000 1.077 314 F CA -1.132 56.845 58.000 -0.038 0.000 0.944 314 F CB 2.421 41.385 39.000 -0.061 0.000 1.175 314 F HN 0.071 nan 8.300 nan 0.000 0.468 315 A N 1.029 123.912 122.820 0.105 0.000 2.469 315 A HA 0.803 5.124 4.320 0.002 0.000 0.299 315 A C -1.582 175.994 177.584 -0.014 0.000 1.098 315 A CA -0.794 51.239 52.037 -0.005 0.000 0.737 315 A CB 1.460 20.431 19.000 -0.048 0.000 1.312 315 A HN 0.489 nan 8.150 nan 0.000 0.414 316 V N 2.576 122.468 119.914 -0.036 0.000 2.353 316 V HA 0.146 4.267 4.120 0.002 0.000 0.264 316 V C 0.057 176.130 176.094 -0.035 0.000 1.049 316 V CA -0.415 61.850 62.300 -0.058 0.000 0.896 316 V CB 0.703 32.465 31.823 -0.102 0.000 1.025 316 V HN 0.886 nan 8.190 nan 0.000 0.475 317 D N 3.811 124.189 120.400 -0.037 0.000 2.531 317 D HA -0.074 4.567 4.640 0.002 0.000 0.239 317 D C 1.213 177.499 176.300 -0.023 0.000 1.144 317 D CA 0.544 54.529 54.000 -0.026 0.000 0.869 317 D CB 0.955 41.739 40.800 -0.027 0.000 1.160 317 D HN 0.743 nan 8.370 nan 0.000 0.484 318 E N 2.978 123.172 120.200 -0.010 0.000 2.077 318 E HA -0.189 4.162 4.350 0.002 0.000 0.193 318 E C 1.004 177.599 176.600 -0.007 0.000 0.989 318 E CA 0.930 57.329 56.400 -0.002 0.000 0.800 318 E CB -0.017 29.689 29.700 0.010 0.000 0.746 318 E HN 0.541 nan 8.360 nan 0.000 0.452 319 A N 0.695 123.509 122.820 -0.009 0.000 2.233 319 A HA 0.003 4.324 4.320 0.002 0.000 0.230 319 A C 0.858 178.432 177.584 -0.018 0.000 1.347 319 A CA 0.994 53.025 52.037 -0.011 0.000 1.087 319 A CB -0.608 18.387 19.000 -0.008 0.000 0.871 319 A HN 0.293 nan 8.150 nan 0.000 0.519 320 T N -3.846 110.693 114.554 -0.025 0.000 3.714 320 T HA 0.396 4.747 4.350 0.002 0.000 0.309 320 T C -0.411 174.266 174.700 -0.039 0.000 0.958 320 T CA -0.347 61.734 62.100 -0.033 0.000 1.010 320 T CB -0.777 68.067 68.868 -0.040 0.000 1.202 320 T HN -0.016 nan 8.240 nan 0.000 0.476 321 L N 3.781 124.985 121.223 -0.031 0.000 2.281 321 L HA 0.483 4.824 4.340 0.002 0.000 0.285 321 L C -2.146 174.708 176.870 -0.027 0.000 1.074 321 L CA -1.879 52.942 54.840 -0.032 0.000 0.817 321 L CB 0.706 42.754 42.059 -0.019 0.000 1.168 321 L HN 0.087 nan 8.230 nan 0.000 0.434 322 P HA -0.006 nan 4.420 nan 0.000 0.262 322 P C 0.549 177.840 177.300 -0.015 0.000 1.199 322 P CA -0.027 63.056 63.100 -0.028 0.000 0.763 322 P CB 0.800 32.478 31.700 -0.037 0.000 0.790 323 A N 4.720 127.535 122.820 -0.009 0.000 2.082 323 A HA -0.296 4.025 4.320 0.002 0.000 0.224 323 A C 1.632 179.220 177.584 0.008 0.000 1.179 323 A CA 2.400 54.437 52.037 -0.001 0.000 0.670 323 A CB -1.680 17.320 19.000 -0.001 0.000 0.817 323 A HN 0.798 nan 8.150 nan 0.000 0.475 324 N N -1.408 117.295 118.700 0.006 0.000 2.575 324 N HA 0.192 4.933 4.740 0.002 0.000 0.192 324 N C -0.016 175.508 175.510 0.023 0.000 1.200 324 N CA 0.019 53.078 53.050 0.016 0.000 0.897 324 N CB -0.088 38.404 38.487 0.008 0.000 0.990 324 N HN 0.451 nan 8.380 nan 0.000 0.449 325 L N 2.029 123.262 121.223 0.018 0.000 2.388 325 L HA 0.350 4.691 4.340 0.002 0.000 0.267 325 L C -0.335 176.559 176.870 0.039 0.000 0.995 325 L CA -0.955 53.900 54.840 0.024 0.000 0.864 325 L CB 1.263 43.316 42.059 -0.009 0.000 1.216 325 L HN 0.312 nan 8.230 nan 0.000 0.430 326 R N 2.915 123.458 120.500 0.072 0.000 2.457 326 R HA 0.625 4.966 4.340 0.002 0.000 0.284 326 R C -1.059 175.283 176.300 0.071 0.000 1.024 326 R CA -0.659 55.478 56.100 0.061 0.000 1.025 326 R CB 1.453 31.787 30.300 0.056 0.000 1.063 326 R HN 0.217 nan 8.270 nan 0.000 0.493 327 V N 2.794 122.736 119.914 0.047 0.000 2.530 327 V HA 0.121 4.242 4.120 0.002 0.000 0.282 327 V C 1.148 177.257 176.094 0.023 0.000 1.048 327 V CA 0.262 62.593 62.300 0.051 0.000 0.997 327 V CB 1.124 32.969 31.823 0.037 0.000 0.987 327 V HN 1.138 nan 8.190 nan 0.000 0.477 328 T N 0.413 114.985 114.554 0.029 0.000 2.989 328 T HA 0.257 4.608 4.350 0.002 0.000 0.250 328 T C 0.339 174.853 174.700 -0.311 0.000 0.981 328 T CA 0.086 62.101 62.100 -0.142 0.000 0.980 328 T CB 0.145 68.938 68.868 -0.124 0.000 1.133 328 T HN 0.654 nan 8.240 nan 0.000 0.489 329 H N 0.098 119.253 119.070 0.142 0.000 2.865 329 H HA 0.770 5.327 4.556 0.002 0.000 0.362 329 H C -1.265 174.115 175.328 0.087 0.000 1.114 329 H CA -0.770 55.370 56.048 0.153 0.000 1.208 329 H CB 2.073 32.026 29.762 0.319 0.000 1.727 329 H HN 0.061 nan 8.280 nan 0.000 0.534 330 K N 1.009 121.523 120.400 0.190 0.000 2.468 330 K HA 0.329 4.650 4.320 0.002 0.000 0.252 330 K C -0.737 175.933 176.600 0.116 0.000 0.932 330 K CA -0.830 55.526 56.287 0.115 0.000 0.794 330 K CB 2.553 35.107 32.500 0.091 0.000 1.241 330 K HN 0.524 nan 8.250 nan 0.000 0.428 331 S N 2.915 118.681 115.700 0.110 0.000 2.515 331 S HA 0.025 4.496 4.470 0.002 0.000 0.285 331 S C 0.936 175.647 174.600 0.185 0.000 1.265 331 S CA -0.442 57.862 58.200 0.174 0.000 1.079 331 S CB 0.203 63.570 63.200 0.278 0.000 0.877 331 S HN 0.511 nan 8.310 nan 0.000 0.493 332 L N 5.901 127.203 121.223 0.132 0.000 2.478 332 L HA 0.210 4.551 4.340 0.002 0.000 0.223 332 L C 1.417 178.425 176.870 0.230 0.000 1.140 332 L CA 1.095 56.007 54.840 0.121 0.000 0.842 332 L CB -1.011 41.085 42.059 0.060 0.000 0.953 332 L HN 0.709 nan 8.230 nan 0.000 0.452 333 F N 0.154 120.097 119.950 -0.011 0.000 2.219 333 F HA -0.031 4.496 4.527 0.001 0.000 0.294 333 F C 1.942 177.766 175.800 0.039 0.000 1.086 333 F CA 1.197 59.148 58.000 -0.081 0.000 1.330 333 F CB -0.304 38.502 39.000 -0.323 0.000 1.047 333 F HN 0.351 nan 8.300 nan 0.000 0.495 334 D N -3.156 117.445 120.400 0.336 0.000 2.510 334 D HA 0.203 4.844 4.640 0.002 0.000 0.234 334 D C 1.474 177.874 176.300 0.168 0.000 1.178 334 D CA 0.845 54.979 54.000 0.225 0.000 0.816 334 D CB -0.072 40.872 40.800 0.241 0.000 1.143 334 D HN 0.228 nan 8.370 nan 0.000 0.526 335 G N 0.830 109.736 108.800 0.176 0.000 2.137 335 G HA2 -0.234 3.727 3.960 0.002 0.000 0.237 335 G HA3 -0.234 3.727 3.960 0.002 0.000 0.237 335 G C 0.386 175.348 174.900 0.104 0.000 1.002 335 G CA 0.502 45.675 45.100 0.121 0.000 0.702 335 G HN 0.843 nan 8.290 nan 0.000 0.515 336 T N -1.609 113.025 114.554 0.134 0.000 2.913 336 T HA 0.654 5.005 4.350 0.002 0.000 0.287 336 T C 0.659 175.393 174.700 0.056 0.000 1.008 336 T CA -0.776 61.379 62.100 0.092 0.000 1.067 336 T CB 2.122 71.065 68.868 0.125 0.000 0.996 336 T HN 0.876 nan 8.240 nan 0.000 0.513 337 L N 2.381 123.619 121.223 0.024 0.000 2.525 337 L HA 0.160 4.501 4.340 0.002 0.000 0.278 337 L C 1.138 177.973 176.870 -0.058 0.000 1.218 337 L CA 0.763 55.615 54.840 0.022 0.000 0.878 337 L CB 0.151 42.235 42.059 0.042 0.000 1.127 337 L HN 0.797 nan 8.230 nan 0.000 0.492 338 Q N 2.701 122.458 119.800 -0.072 0.000 2.254 338 Q HA 0.385 4.726 4.340 0.002 0.000 0.259 338 Q C 0.189 175.969 176.000 -0.367 0.000 0.815 338 Q CA 0.671 56.284 55.803 -0.317 0.000 0.961 338 Q CB 1.410 30.017 28.738 -0.218 0.000 1.140 338 Q HN 0.831 nan 8.270 nan 0.000 0.502 339 G N 0.940 109.794 108.800 0.090 0.000 2.646 339 G HA2 0.660 4.620 3.960 0.002 0.000 0.291 339 G HA3 0.660 4.620 3.960 0.002 0.000 0.291 339 G C -1.262 173.859 174.900 0.369 0.000 1.445 339 G CA -0.533 44.782 45.100 0.358 0.000 0.814 339 G HN 0.064 nan 8.290 nan 0.000 0.495 340 I N -1.948 118.865 120.570 0.404 0.000 3.004 340 I HA 0.637 4.808 4.170 0.002 0.000 0.305 340 I C -1.888 174.416 176.117 0.311 0.000 1.312 340 I CA -1.072 60.390 61.300 0.271 0.000 0.992 340 I CB 2.813 40.900 38.000 0.144 0.000 1.282 340 I HN 0.596 nan 8.210 nan 0.000 0.449 341 H N 2.953 122.120 119.070 0.161 0.000 2.759 341 H HA 0.463 5.020 4.556 0.002 0.000 0.354 341 H C -1.110 174.280 175.328 0.102 0.000 1.074 341 H CA -0.766 55.387 56.048 0.174 0.000 1.226 341 H CB 2.653 32.516 29.762 0.168 0.000 1.648 341 H HN 0.514 nan 8.280 nan 0.000 0.529 342 R N 1.927 122.431 120.500 0.006 0.000 2.401 342 R HA 0.023 4.364 4.340 0.002 0.000 0.299 342 R C 1.359 177.795 176.300 0.228 0.000 1.064 342 R CA 0.346 56.489 56.100 0.072 0.000 1.000 342 R CB 0.614 30.905 30.300 -0.014 0.000 0.973 342 R HN 0.846 nan 8.270 nan 0.000 0.438 343 T N -0.912 113.731 114.554 0.149 0.000 2.737 343 T HA -0.174 4.177 4.350 0.002 0.000 0.265 343 T C 1.241 176.002 174.700 0.102 0.000 1.038 343 T CA 1.357 63.530 62.100 0.122 0.000 1.144 343 T CB -0.066 68.842 68.868 0.067 0.000 0.866 343 T HN 0.603 nan 8.240 nan 0.000 0.434 344 D N 1.809 122.254 120.400 0.076 0.000 2.144 344 D HA -0.056 4.585 4.640 0.002 0.000 0.200 344 D C 0.934 177.277 176.300 0.071 0.000 0.978 344 D CA 1.127 55.163 54.000 0.059 0.000 0.833 344 D CB -0.029 40.794 40.800 0.038 0.000 0.961 344 D HN 0.404 nan 8.370 nan 0.000 0.470 345 K N -0.698 119.750 120.400 0.081 0.000 2.522 345 K HA 0.318 4.639 4.320 0.002 0.000 0.275 345 K C -2.750 173.904 176.600 0.090 0.000 1.006 345 K CA -1.854 54.482 56.287 0.082 0.000 0.890 345 K CB 1.694 34.228 32.500 0.058 0.000 1.475 345 K HN -0.233 nan 8.250 nan 0.000 0.441 346 P HA 0.060 nan 4.420 nan 0.000 0.237 346 P C -1.043 176.267 177.300 0.017 0.000 1.701 346 P CA 0.209 63.357 63.100 0.080 0.000 0.955 346 P CB -0.541 31.206 31.700 0.079 0.000 1.937 347 A N 2.204 124.956 122.820 -0.112 0.000 2.291 347 A HA 0.708 5.029 4.320 0.002 0.000 0.311 347 A C -0.758 176.630 177.584 -0.327 0.000 1.224 347 A CA -0.562 51.398 52.037 -0.129 0.000 0.821 347 A CB 0.554 19.505 19.000 -0.081 0.000 1.172 347 A HN 0.253 nan 8.150 nan 0.000 0.494 348 F N 1.028 120.749 119.950 -0.381 0.000 2.608 348 F HA 0.848 5.376 4.527 0.002 0.000 0.309 348 F C -0.396 175.452 175.800 0.080 0.000 1.103 348 F CA -0.781 57.090 58.000 -0.214 0.000 0.954 348 F CB 1.394 40.312 39.000 -0.136 0.000 1.267 348 F HN 0.673 nan 8.300 nan 0.000 0.444 349 S N 2.557 118.329 115.700 0.120 0.000 2.607 349 S HA 0.852 5.323 4.470 0.002 0.000 0.273 349 S C -2.025 172.825 174.600 0.417 0.000 1.148 349 S CA -0.686 57.622 58.200 0.179 0.000 0.833 349 S CB 2.300 65.596 63.200 0.159 0.000 1.130 349 S HN 1.028 nan 8.310 nan 0.000 0.470 350 F N 0.975 120.892 119.950 -0.056 0.000 2.569 350 F HA 0.591 5.119 4.527 0.001 0.000 0.312 350 F C 0.814 176.153 175.800 -0.767 0.000 1.109 350 F CA -0.858 56.924 58.000 -0.363 0.000 0.919 350 F CB 2.556 41.430 39.000 -0.209 0.000 1.211 350 F HN 0.781 nan 8.300 nan 0.000 0.446 351 Q N 3.121 121.958 119.800 -1.604 0.000 2.245 351 Q HA 0.250 4.591 4.340 0.002 0.000 0.201 351 Q C 0.975 176.390 176.000 -0.975 0.000 0.955 351 Q CA 1.249 56.281 55.803 -1.284 0.000 0.870 351 Q CB -0.141 27.920 28.738 -1.129 0.000 0.945 351 Q HN 0.871 nan 8.270 nan 0.000 0.461 352 G N -0.965 107.080 108.800 -1.258 0.000 2.494 352 G HA2 0.138 4.099 3.960 0.002 0.000 0.270 352 G HA3 0.138 4.099 3.960 0.002 0.000 0.270 352 G C -0.838 173.995 174.900 -0.111 0.000 1.423 352 G CA -0.496 44.373 45.100 -0.384 0.000 1.055 352 G HN 0.429 nan 8.290 nan 0.000 0.536 353 H N 0.605 119.818 119.070 0.238 0.000 2.736 353 H HA 0.195 4.752 4.556 0.002 0.000 0.271 353 H C -1.627 173.837 175.328 0.227 0.000 1.184 353 H CA -1.360 54.812 56.048 0.206 0.000 1.378 353 H CB 2.226 32.071 29.762 0.139 0.000 1.428 353 H HN 0.218 nan 8.280 nan 0.000 0.500 354 P HA -0.213 nan 4.420 nan 0.000 0.216 354 P C 1.574 179.091 177.300 0.361 0.000 1.150 354 P CA 1.212 64.439 63.100 0.211 0.000 0.837 354 P CB 0.425 32.157 31.700 0.052 0.000 0.786 355 E N 0.230 120.696 120.200 0.443 0.000 2.358 355 E HA -0.069 4.282 4.350 0.002 0.000 0.195 355 E C 1.278 177.975 176.600 0.162 0.000 1.010 355 E CA 1.074 57.644 56.400 0.282 0.000 0.856 355 E CB -0.848 29.014 29.700 0.270 0.000 0.795 355 E HN 0.106 nan 8.360 nan 0.000 0.504 356 A N 0.555 123.512 122.820 0.228 0.000 5.078 356 A HA -0.459 3.862 4.320 0.002 0.000 0.342 356 A C 1.509 179.153 177.584 0.100 0.000 1.749 356 A CA 3.753 55.898 52.037 0.179 0.000 0.700 356 A CB -1.932 17.173 19.000 0.175 0.000 1.446 356 A HN 0.991 nan 8.150 nan 0.000 0.395 357 S N -3.151 112.590 115.700 0.069 0.000 1.289 357 S HA -0.133 4.338 4.470 0.002 0.000 0.253 357 S C -2.602 172.000 174.600 0.003 0.000 0.595 357 S CA 1.342 59.554 58.200 0.019 0.000 1.069 357 S CB -2.247 60.956 63.200 0.005 0.000 0.855 357 S HN 1.482 nan 8.310 nan 0.000 0.490 358 P HA 0.588 nan 4.420 nan 0.000 0.287 358 P C -0.004 177.325 177.300 0.048 0.000 1.307 358 P CA 1.188 64.286 63.100 -0.003 0.000 0.777 358 P CB 0.707 32.402 31.700 -0.009 0.000 0.883 359 G N 4.059 112.904 108.800 0.076 0.000 2.339 359 G HA2 0.121 4.082 3.960 0.002 0.000 0.381 359 G HA3 0.121 4.082 3.960 0.002 0.000 0.381 359 G C -3.383 171.619 174.900 0.170 0.000 1.400 359 G CA -1.037 44.126 45.100 0.105 0.000 1.002 359 G HN 0.293 nan 8.290 nan 0.000 0.633 360 P HA 0.190 nan 4.420 nan 0.000 0.263 360 P C 0.534 178.003 177.300 0.281 0.000 1.195 360 P CA 0.183 63.368 63.100 0.143 0.000 0.762 360 P CB -0.028 31.723 31.700 0.085 0.000 0.799 361 H N 0.726 119.836 119.070 0.066 0.000 2.567 361 H HA -0.083 4.474 4.556 0.002 0.000 0.276 361 H C 0.677 176.045 175.328 0.066 0.000 1.016 361 H CA -0.051 56.040 56.048 0.073 0.000 1.186 361 H CB 0.017 29.817 29.762 0.064 0.000 1.351 361 H HN 0.451 nan 8.280 nan 0.000 0.605 362 D N 1.096 121.606 120.400 0.182 0.000 2.280 362 D HA -0.140 4.501 4.640 0.002 0.000 0.206 362 D C 1.782 178.117 176.300 0.058 0.000 0.988 362 D CA 1.076 55.138 54.000 0.102 0.000 0.886 362 D CB 0.047 40.893 40.800 0.076 0.000 0.914 362 D HN 0.480 nan 8.370 nan 0.000 0.473 363 A N -0.496 122.359 122.820 0.058 0.000 2.390 363 A HA 0.548 4.869 4.320 0.002 0.000 0.232 363 A C 2.026 179.618 177.584 0.012 0.000 1.233 363 A CA 0.688 52.687 52.037 -0.063 0.000 0.907 363 A CB 0.126 18.990 19.000 -0.227 0.000 0.967 363 A HN 0.105 nan 8.150 nan 0.000 0.512 364 A N 2.074 124.972 122.820 0.131 0.000 1.915 364 A HA -0.158 4.163 4.320 0.002 0.000 0.220 364 A C 0.186 177.935 177.584 0.275 0.000 1.198 364 A CA 2.294 54.471 52.037 0.233 0.000 0.647 364 A CB -1.688 17.385 19.000 0.122 0.000 0.825 364 A HN 0.454 nan 8.150 nan 0.000 0.456 365 P HA -0.148 nan 4.420 nan 0.000 0.220 365 P C 1.358 178.721 177.300 0.105 0.000 1.144 365 P CA 0.858 64.021 63.100 0.105 0.000 0.800 365 P CB -0.215 31.509 31.700 0.039 0.000 0.772 366 L N -2.083 119.170 121.223 0.050 0.000 2.081 366 L HA -0.165 4.176 4.340 0.002 0.000 0.212 366 L C 2.391 179.287 176.870 0.043 0.000 1.080 366 L CA 1.635 56.477 54.840 0.003 0.000 0.754 366 L CB -1.104 40.844 42.059 -0.185 0.000 0.893 366 L HN -0.139 nan 8.230 nan 0.000 0.433 367 F N 0.017 120.038 119.950 0.119 0.000 2.216 367 F HA -0.241 4.287 4.527 0.002 0.000 0.300 367 F C 2.233 178.113 175.800 0.133 0.000 1.085 367 F CA 1.332 59.440 58.000 0.181 0.000 1.326 367 F CB -0.480 38.636 39.000 0.193 0.000 1.027 367 F HN 0.222 nan 8.300 nan 0.000 0.497 368 D N -1.448 119.109 120.400 0.261 0.000 2.144 368 D HA -0.214 4.427 4.640 0.002 0.000 0.199 368 D C 2.016 178.372 176.300 0.092 0.000 0.984 368 D CA 1.337 55.425 54.000 0.147 0.000 0.834 368 D CB -0.707 40.152 40.800 0.098 0.000 0.955 368 D HN 0.294 nan 8.370 nan 0.000 0.465 369 H N 0.293 119.295 119.070 -0.113 0.000 2.353 369 H HA -0.129 4.428 4.556 0.002 0.000 0.300 369 H C 1.799 176.936 175.328 -0.318 0.000 1.090 369 H CA 0.866 56.699 56.048 -0.357 0.000 1.327 369 H CB -0.600 28.727 29.762 -0.726 0.000 1.383 369 H HN 0.016 nan 8.280 nan 0.000 0.508 370 F N 1.384 121.171 119.950 -0.271 0.000 2.046 370 F HA -0.198 4.329 4.527 0.002 0.000 0.297 370 F C 2.284 178.001 175.800 -0.139 0.000 1.123 370 F CA 1.199 59.145 58.000 -0.091 0.000 1.199 370 F CB -0.848 38.098 39.000 -0.090 0.000 0.972 370 F HN 0.125 nan 8.300 nan 0.000 0.474 371 I N 0.342 120.861 120.570 -0.085 0.000 2.399 371 I HA -0.273 3.898 4.170 0.002 0.000 0.254 371 I C 2.405 178.357 176.117 -0.274 0.000 1.146 371 I CA 1.356 62.477 61.300 -0.298 0.000 1.412 371 I CB -1.466 36.454 38.000 -0.133 0.000 1.076 371 I HN 0.322 nan 8.210 nan 0.000 0.432 372 E N 0.990 121.112 120.200 -0.131 0.000 2.046 372 E HA -0.130 4.221 4.350 0.002 0.000 0.190 372 E C 2.407 178.951 176.600 -0.094 0.000 0.982 372 E CA 0.919 57.273 56.400 -0.077 0.000 0.800 372 E CB 0.076 29.799 29.700 0.038 0.000 0.756 372 E HN 0.468 nan 8.360 nan 0.000 0.449 373 L N 0.839 121.981 121.223 -0.135 0.000 2.141 373 L HA -0.125 4.216 4.340 0.002 0.000 0.209 373 L C 2.531 179.355 176.870 -0.076 0.000 1.094 373 L CA 0.551 55.336 54.840 -0.091 0.000 0.763 373 L CB -0.440 41.556 42.059 -0.105 0.000 0.908 373 L HN 0.161 nan 8.230 nan 0.000 0.437 374 I N 0.189 120.632 120.570 -0.212 0.000 2.113 374 I HA -0.273 3.898 4.170 0.002 0.000 0.238 374 I C 2.365 178.397 176.117 -0.142 0.000 1.070 374 I CA 1.580 62.716 61.300 -0.273 0.000 1.332 374 I CB -0.458 37.191 38.000 -0.585 0.000 1.044 374 I HN 0.312 nan 8.210 nan 0.000 0.402 375 E N 0.476 120.539 120.200 -0.229 0.000 2.204 375 E HA -0.290 4.061 4.350 0.002 0.000 0.195 375 E C 2.071 178.660 176.600 -0.018 0.000 0.990 375 E CA 1.042 57.370 56.400 -0.119 0.000 0.821 375 E CB 0.015 29.639 29.700 -0.126 0.000 0.750 375 E HN 0.459 nan 8.360 nan 0.000 0.477 376 Q N -0.679 119.119 119.800 -0.005 0.000 2.297 376 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 376 Q C 1.614 177.653 176.000 0.066 0.000 0.962 376 Q CA 1.072 56.891 55.803 0.027 0.000 0.879 376 Q CB -0.166 28.588 28.738 0.027 0.000 0.947 376 Q HN 0.377 nan 8.270 nan 0.000 0.462 377 Y N 0.178 120.451 120.300 -0.045 0.000 2.262 377 Y HA 0.173 4.724 4.550 0.002 0.000 0.295 377 Y C 2.065 177.958 175.900 -0.011 0.000 1.121 377 Y CA 1.058 59.142 58.100 -0.026 0.000 1.144 377 Y CB 0.175 38.613 38.460 -0.037 0.000 1.043 377 Y HN -0.018 nan 8.280 nan 0.000 0.528 378 R N 0.289 120.833 120.500 0.072 0.000 2.148 378 R HA -0.113 4.228 4.340 0.002 0.000 0.227 378 R C 2.145 178.434 176.300 -0.017 0.000 1.103 378 R CA 1.164 57.283 56.100 0.032 0.000 0.983 378 R CB -0.067 30.302 30.300 0.115 0.000 0.874 378 R HN 0.219 nan 8.270 nan 0.000 0.451 379 K N -0.697 119.694 120.400 -0.015 0.000 2.283 379 K HA -0.036 4.285 4.320 0.002 0.000 0.202 379 K C 0.092 176.665 176.600 -0.045 0.000 1.048 379 K CA 0.945 57.222 56.287 -0.017 0.000 0.948 379 K CB 0.301 32.798 32.500 -0.006 0.000 0.742 379 K HN 0.104 nan 8.250 nan 0.000 0.458 380 T N 0.000 114.498 114.554 -0.094 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 380 T CB 0.000 68.791 68.868 -0.128 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658