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 3o04_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKRRVVVTGI GAVTPIGNDA ETSWENAKKG VNGVAKXTRL NPDDFPVKIA DATA SEQUENCE AELKDFDVEK YLEKKEARKX DRFTHYAIAS AEXAVQDSGL VIDDSNANRV DATA SEQUENCE GVWIGSGIGG XETFETQYEI FLNRGHRRVS PFFVPXXIPD XGSGQVSIRF DATA SEQUENCE GAKGINSTTV TACATATNSI GDAFKVIERG DADAXITGGA EAPITKXSLA DATA SEQUENCE GFTANKALSL NPDPETACRP FDKDRDGFII GEGAGIVILE EYEHAKARGA DATA SEQUENCE KIYAEIVGYG ATGDAYHITA PAPNGEGAAR AXKXAIDDAG LTPDKVDYIN DATA SEQUENCE AHGTSTPYND EYETQAIKTV FGEHAKKLAI SSTKSXTGHT LGASGGIEAI DATA SEQUENCE FALLTIRDNI IAPTIHLKNQ DEVCDLDYVP NEAREANVNV VISNSFGFGG DATA SEQUENCE HNATLVFKRI ED 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.011 0.000 2.045 2 D CA 0.000 54.006 54.000 0.009 0.000 0.868 2 D CB 0.000 40.809 40.800 0.016 0.000 0.688 3 K N 2.046 122.449 120.400 0.005 0.000 2.511 3 K HA 0.102 4.422 4.320 0.000 0.000 0.280 3 K C 0.325 176.942 176.600 0.027 0.000 1.008 3 K CA 0.088 56.374 56.287 -0.000 0.000 1.050 3 K CB 0.675 33.170 32.500 -0.008 0.000 0.889 3 K HN 0.119 nan 8.250 nan 0.000 0.484 4 R N 2.195 122.713 120.500 0.030 0.000 2.490 4 R HA 0.162 4.502 4.340 0.000 0.000 0.278 4 R C 0.170 176.533 176.300 0.105 0.000 1.069 4 R CA -0.182 55.961 56.100 0.071 0.000 1.080 4 R CB 0.533 30.873 30.300 0.068 0.000 1.030 4 R HN 0.447 nan 8.270 nan 0.000 0.491 5 R N 0.772 121.358 120.500 0.143 0.000 2.490 5 R HA 0.414 4.754 4.340 0.000 0.000 0.278 5 R C -0.660 175.743 176.300 0.171 0.000 1.069 5 R CA -0.454 55.731 56.100 0.143 0.000 1.080 5 R CB 0.910 31.273 30.300 0.106 0.000 1.030 5 R HN 0.219 nan 8.270 nan 0.000 0.491 6 V N 3.230 123.233 119.914 0.149 0.000 2.638 6 V HA 0.378 4.498 4.120 0.000 0.000 0.306 6 V C -0.189 175.935 176.094 0.050 0.000 1.052 6 V CA -0.822 61.574 62.300 0.159 0.000 0.885 6 V CB 1.731 33.739 31.823 0.309 0.000 0.999 6 V HN 0.627 nan 8.190 nan 0.000 0.424 7 V N 2.439 122.400 119.914 0.078 0.000 3.113 7 V HA 0.809 4.929 4.120 0.000 0.000 0.316 7 V C -0.473 175.676 176.094 0.091 0.000 1.125 7 V CA -0.936 61.397 62.300 0.056 0.000 1.026 7 V CB 2.165 34.034 31.823 0.076 0.000 1.080 7 V HN 0.479 nan 8.190 nan 0.000 0.444 8 V N 2.196 122.172 119.914 0.104 0.000 2.350 8 V HA 0.432 4.552 4.120 0.000 0.000 0.276 8 V C 1.209 177.428 176.094 0.208 0.000 1.028 8 V CA 0.591 62.957 62.300 0.109 0.000 0.860 8 V CB 0.798 32.646 31.823 0.042 0.000 0.990 8 V HN 1.182 nan 8.190 nan 0.000 0.453 9 T N 0.271 114.935 114.554 0.184 0.000 3.010 9 T HA 0.425 4.775 4.350 0.000 0.000 0.257 9 T C 0.599 175.470 174.700 0.285 0.000 1.020 9 T CA 0.377 62.613 62.100 0.227 0.000 0.938 9 T CB 0.583 69.537 68.868 0.143 0.000 1.049 9 T HN 0.908 nan 8.240 nan 0.000 0.522 10 G N 1.578 110.482 108.800 0.173 0.000 2.759 10 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 10 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 10 G C -1.370 173.429 174.900 -0.167 0.000 1.434 10 G CA -1.120 44.027 45.100 0.078 0.000 0.980 10 G HN 0.645 nan 8.290 nan 0.000 0.531 11 I N -0.724 119.700 120.570 -0.242 0.000 2.828 11 I HA 1.002 5.172 4.170 0.000 0.000 0.302 11 I C -0.077 175.950 176.117 -0.150 0.000 1.101 11 I CA -1.375 59.743 61.300 -0.303 0.000 1.031 11 I CB 2.731 40.416 38.000 -0.525 0.000 1.231 11 I HN 0.868 nan 8.210 nan 0.000 0.427 12 G N 3.020 111.739 108.800 -0.134 0.000 2.766 12 G HA2 0.797 4.757 3.960 0.000 0.000 0.297 12 G HA3 0.797 4.757 3.960 0.000 0.000 0.297 12 G C -1.817 173.032 174.900 -0.086 0.000 1.431 12 G CA -0.376 44.682 45.100 -0.070 0.000 1.042 12 G HN 1.172 nan 8.290 nan 0.000 0.542 13 A N 0.217 123.001 122.820 -0.060 0.000 2.594 13 A HA 0.884 5.204 4.320 0.000 0.000 0.296 13 A C -0.864 176.677 177.584 -0.071 0.000 1.061 13 A CA -0.179 51.803 52.037 -0.091 0.000 0.689 13 A CB 1.599 20.523 19.000 -0.128 0.000 1.280 13 A HN 2.275 nan 8.150 nan 0.000 0.406 14 V N -0.244 119.583 119.914 -0.144 0.000 2.487 14 V HA 0.968 5.088 4.120 0.000 0.000 0.298 14 V C -0.244 175.711 176.094 -0.232 0.000 1.028 14 V CA 0.322 62.505 62.300 -0.195 0.000 0.860 14 V CB 0.854 32.439 31.823 -0.396 0.000 0.991 14 V HN 1.846 nan 8.190 nan 0.000 0.427 15 T N 1.350 115.820 114.554 -0.139 0.000 2.841 15 T HA 0.670 5.020 4.350 0.000 0.000 0.296 15 T C -2.605 172.062 174.700 -0.055 0.000 1.166 15 T CA -1.832 60.211 62.100 -0.096 0.000 1.007 15 T CB 2.092 70.957 68.868 -0.004 0.000 1.253 15 T HN 0.357 nan 8.240 nan 0.000 0.511 16 P HA 0.142 nan 4.420 nan 0.000 0.228 16 P C 1.010 178.329 177.300 0.032 0.000 1.151 16 P CA 0.630 63.731 63.100 0.002 0.000 0.770 16 P CB -0.270 31.441 31.700 0.018 0.000 0.786 17 I N -5.742 114.863 120.570 0.058 0.000 3.856 17 I HA 0.610 4.780 4.170 0.000 0.000 0.330 17 I C 0.204 176.365 176.117 0.074 0.000 1.546 17 I CA -0.506 60.831 61.300 0.063 0.000 1.132 17 I CB 0.414 38.452 38.000 0.064 0.000 1.157 17 I HN -0.195 nan 8.210 nan 0.000 0.440 18 G N 1.156 109.997 108.800 0.069 0.000 2.378 18 G HA2 0.024 3.984 3.960 0.000 0.000 0.302 18 G HA3 0.024 3.984 3.960 0.000 0.000 0.302 18 G C -0.849 174.095 174.900 0.074 0.000 1.669 18 G CA -0.663 44.484 45.100 0.079 0.000 0.920 18 G HN 0.027 nan 8.290 nan 0.000 0.697 19 N N 0.970 119.732 118.700 0.104 0.000 2.314 19 N HA 0.126 4.866 4.740 0.000 0.000 0.200 19 N C -0.106 175.496 175.510 0.154 0.000 1.135 19 N CA 0.764 53.902 53.050 0.147 0.000 0.835 19 N CB 0.470 39.103 38.487 0.243 0.000 0.989 19 N HN 0.850 nan 8.380 nan 0.000 0.478 20 D N -2.598 117.873 120.400 0.119 0.000 2.583 20 D HA 0.275 4.915 4.640 0.000 0.000 0.248 20 D C 0.229 176.592 176.300 0.104 0.000 1.209 20 D CA -0.720 53.348 54.000 0.113 0.000 0.848 20 D CB 1.271 42.146 40.800 0.125 0.000 1.431 20 D HN -0.166 nan 8.370 nan 0.000 0.436 21 A N 0.545 123.417 122.820 0.086 0.000 1.898 21 A HA -0.158 4.162 4.320 0.000 0.000 0.216 21 A C 1.801 179.502 177.584 0.194 0.000 1.181 21 A CA 1.223 53.319 52.037 0.098 0.000 0.620 21 A CB -0.470 18.533 19.000 0.004 0.000 0.819 21 A HN 0.591 nan 8.150 nan 0.000 0.442 22 E N -0.293 120.008 120.200 0.169 0.000 2.072 22 E HA -0.114 4.236 4.350 0.000 0.000 0.191 22 E C 2.130 178.849 176.600 0.198 0.000 0.985 22 E CA 1.708 58.235 56.400 0.211 0.000 0.801 22 E CB -0.833 28.965 29.700 0.163 0.000 0.750 22 E HN 0.573 nan 8.360 nan 0.000 0.452 23 T N 1.195 115.836 114.554 0.144 0.000 2.788 23 T HA -0.085 4.265 4.350 0.000 0.000 0.268 23 T C 2.155 176.926 174.700 0.117 0.000 1.044 23 T CA 1.357 63.520 62.100 0.105 0.000 1.139 23 T CB -0.146 68.774 68.868 0.087 0.000 0.867 23 T HN 0.053 nan 8.240 nan 0.000 0.454 24 S N 0.193 116.004 115.700 0.185 0.000 2.359 24 S HA -0.104 4.366 4.470 0.000 0.000 0.224 24 S C 1.612 176.368 174.600 0.260 0.000 1.035 24 S CA 0.976 59.330 58.200 0.256 0.000 1.018 24 S CB -0.401 63.014 63.200 0.360 0.000 0.876 24 S HN 0.686 nan 8.310 nan 0.000 0.448 25 W N 2.237 123.605 121.300 0.113 0.000 2.418 25 W HA -0.086 4.574 4.660 0.000 0.000 0.292 25 W C 1.681 178.118 176.519 -0.136 0.000 1.213 25 W CA 0.925 58.216 57.345 -0.089 0.000 1.283 25 W CB -0.091 29.395 29.460 0.043 0.000 1.119 25 W HN 0.253 nan 8.180 nan 0.000 0.542 26 E N 0.827 120.933 120.200 -0.157 0.000 2.085 26 E HA -0.220 4.131 4.350 0.000 0.000 0.194 26 E C 1.620 178.046 176.600 -0.290 0.000 0.994 26 E CA 1.279 57.516 56.400 -0.271 0.000 0.801 26 E CB -0.793 28.854 29.700 -0.090 0.000 0.743 26 E HN 0.355 nan 8.360 nan 0.000 0.453 27 N N 0.707 119.298 118.700 -0.181 0.000 2.188 27 N HA -0.084 4.656 4.740 0.000 0.000 0.184 27 N C 1.687 177.047 175.510 -0.250 0.000 1.018 27 N CA 1.220 54.174 53.050 -0.161 0.000 0.858 27 N CB -0.311 38.138 38.487 -0.064 0.000 0.989 27 N HN 0.141 nan 8.380 nan 0.000 0.426 28 A N 1.562 124.160 122.820 -0.370 0.000 1.877 28 A HA -0.131 4.189 4.320 0.000 0.000 0.216 28 A C 2.075 179.330 177.584 -0.550 0.000 1.186 28 A CA 1.356 53.098 52.037 -0.492 0.000 0.620 28 A CB -0.398 18.118 19.000 -0.807 0.000 0.822 28 A HN 0.230 nan 8.150 nan 0.000 0.443 29 K N -0.274 119.655 120.400 -0.785 0.000 2.209 29 K HA -0.113 4.207 4.320 0.000 0.000 0.204 29 K C 1.583 177.951 176.600 -0.386 0.000 1.048 29 K CA 1.466 57.345 56.287 -0.679 0.000 0.940 29 K CB -0.117 31.890 32.500 -0.820 0.000 0.729 29 K HN 0.410 nan 8.250 nan 0.000 0.451 30 K N -0.452 119.758 120.400 -0.318 0.000 2.444 30 K HA 0.033 4.353 4.320 0.000 0.000 0.193 30 K C 0.691 177.194 176.600 -0.162 0.000 1.024 30 K CA 0.457 56.622 56.287 -0.203 0.000 1.077 30 K CB 0.604 33.006 32.500 -0.162 0.000 0.833 30 K HN 0.301 nan 8.250 nan 0.000 0.517 31 G N 1.631 110.319 108.800 -0.186 0.000 2.176 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 31 G C 0.101 174.932 174.900 -0.114 0.000 1.024 31 G CA -0.063 44.950 45.100 -0.146 0.000 0.755 31 G HN 0.119 nan 8.290 nan 0.000 0.507 32 V N 0.648 120.495 119.914 -0.110 0.000 2.585 32 V HA 0.237 4.357 4.120 0.000 0.000 0.296 32 V C 0.854 176.916 176.094 -0.053 0.000 1.035 32 V CA -0.098 62.162 62.300 -0.067 0.000 1.084 32 V CB 1.381 33.170 31.823 -0.057 0.000 0.953 32 V HN 0.511 nan 8.190 nan 0.000 0.483 33 N N 3.928 122.616 118.700 -0.020 0.000 2.419 33 N HA 0.302 5.043 4.740 0.000 0.000 0.264 33 N C 0.837 176.362 175.510 0.024 0.000 1.031 33 N CA 0.271 53.322 53.050 0.002 0.000 0.951 33 N CB 1.665 40.193 38.487 0.068 0.000 1.101 33 N HN 0.689 nan 8.380 nan 0.000 0.488 34 G N 2.064 110.879 108.800 0.026 0.000 2.939 34 G HA2 0.060 4.020 3.960 0.000 0.000 0.210 34 G HA3 0.060 4.020 3.960 0.000 0.000 0.210 34 G C 0.045 174.972 174.900 0.045 0.000 1.160 34 G CA -0.022 45.100 45.100 0.036 0.000 0.770 34 G HN 0.441 nan 8.290 nan 0.000 0.543 35 V N 1.086 121.034 119.914 0.057 0.000 2.530 35 V HA 0.676 4.796 4.120 0.000 0.000 0.282 35 V C 0.425 176.552 176.094 0.056 0.000 1.048 35 V CA 0.187 62.524 62.300 0.061 0.000 0.997 35 V CB 0.676 32.548 31.823 0.082 0.000 0.987 35 V HN 0.466 nan 8.190 nan 0.000 0.477 36 A N 4.466 127.312 122.820 0.043 0.000 2.557 36 A HA 0.640 4.960 4.320 0.000 0.000 0.292 36 A C -0.330 177.273 177.584 0.032 0.000 1.139 36 A CA -0.840 51.219 52.037 0.038 0.000 0.665 36 A CB 1.062 20.084 19.000 0.037 0.000 1.285 36 A HN 0.714 nan 8.150 nan 0.000 0.433 40 R N 1.562 122.099 120.500 0.062 0.000 2.096 40 R HA 0.372 4.712 4.340 0.000 0.000 0.235 40 R C 0.478 176.820 176.300 0.070 0.000 1.127 40 R CA 1.258 57.400 56.100 0.070 0.000 0.968 40 R CB -0.544 29.794 30.300 0.063 0.000 0.861 40 R HN 0.630 nan 8.270 nan 0.000 0.440 41 L N -0.483 120.773 121.223 0.056 0.000 2.309 41 L HA 0.367 4.707 4.340 0.000 0.000 0.261 41 L C -0.564 176.406 176.870 0.166 0.000 1.021 41 L CA -1.382 53.525 54.840 0.111 0.000 0.823 41 L CB 1.346 43.396 42.059 -0.015 0.000 1.366 41 L HN -0.029 nan 8.230 nan 0.000 0.423 42 N N 2.450 121.307 118.700 0.261 0.000 2.401 42 N HA 0.146 4.887 4.740 0.000 0.000 0.255 42 N C -1.813 173.868 175.510 0.284 0.000 1.110 42 N CA -1.758 51.416 53.050 0.208 0.000 0.949 42 N CB 1.287 39.861 38.487 0.145 0.000 1.110 42 N HN 0.301 nan 8.380 nan 0.000 0.490 43 P HA -0.098 nan 4.420 nan 0.000 0.221 43 P C 0.235 177.643 177.300 0.180 0.000 1.145 43 P CA 0.916 64.142 63.100 0.210 0.000 0.795 43 P CB 0.490 32.258 31.700 0.114 0.000 0.775 44 D N 0.066 120.534 120.400 0.113 0.000 2.264 44 D HA -0.104 4.536 4.640 0.000 0.000 0.208 44 D C 1.005 177.298 176.300 -0.011 0.000 0.966 44 D CA 0.992 55.021 54.000 0.048 0.000 0.864 44 D CB -0.416 40.400 40.800 0.026 0.000 0.933 44 D HN 0.211 nan 8.370 nan 0.000 0.499 45 D N -0.962 119.404 120.400 -0.056 0.000 2.339 45 D HA 0.081 4.721 4.640 0.000 0.000 0.217 45 D C -0.067 175.783 176.300 -0.749 0.000 1.050 45 D CA 0.157 53.910 54.000 -0.413 0.000 0.856 45 D CB 0.243 40.683 40.800 -0.600 0.000 0.922 45 D HN 0.168 nan 8.370 nan 0.000 0.518 46 F N -0.981 118.980 119.950 0.017 0.000 2.599 46 F HA 0.306 4.833 4.527 0.000 0.000 0.311 46 F C -1.733 174.071 175.800 0.007 0.000 1.076 46 F CA -2.179 55.830 58.000 0.015 0.000 0.937 46 F CB 1.619 40.632 39.000 0.021 0.000 1.282 46 F HN -0.369 nan 8.300 nan 0.000 0.460 47 P HA -0.032 nan 4.420 nan 0.000 0.223 47 P C -0.068 177.283 177.300 0.085 0.000 1.151 47 P CA 0.991 64.149 63.100 0.097 0.000 0.787 47 P CB 0.264 32.005 31.700 0.069 0.000 0.788 48 V N 1.320 121.300 119.914 0.110 0.000 2.439 48 V HA 0.176 4.296 4.120 0.000 0.000 0.282 48 V C 1.159 177.289 176.094 0.061 0.000 1.039 48 V CA -0.089 62.237 62.300 0.044 0.000 0.913 48 V CB 1.808 33.623 31.823 -0.014 0.000 0.983 48 V HN -0.049 nan 8.190 nan 0.000 0.460 49 K N 4.242 124.663 120.400 0.035 0.000 2.402 49 K HA 0.391 4.711 4.320 0.000 0.000 0.203 49 K C 0.026 176.642 176.600 0.025 0.000 1.077 49 K CA 0.307 56.622 56.287 0.047 0.000 1.051 49 K CB 0.901 33.428 32.500 0.045 0.000 0.907 49 K HN 0.770 nan 8.250 nan 0.000 0.554 50 I N -2.811 117.763 120.570 0.006 0.000 3.042 50 I HA 0.852 5.022 4.170 0.000 0.000 0.310 50 I C -1.068 175.046 176.117 -0.004 0.000 1.117 50 I CA -1.302 60.002 61.300 0.007 0.000 1.003 50 I CB 2.489 40.495 38.000 0.011 0.000 1.228 50 I HN -0.155 nan 8.210 nan 0.000 0.443 51 A N 2.440 125.266 122.820 0.010 0.000 2.586 51 A HA 0.828 5.148 4.320 0.000 0.000 0.291 51 A C -1.438 176.164 177.584 0.031 0.000 1.062 51 A CA -0.387 51.658 52.037 0.014 0.000 0.666 51 A CB 1.196 20.195 19.000 -0.001 0.000 1.281 51 A HN 1.393 nan 8.150 nan 0.000 0.421 52 A N 1.166 124.009 122.820 0.038 0.000 2.444 52 A HA 0.632 4.952 4.320 0.000 0.000 0.332 52 A C -0.148 177.453 177.584 0.029 0.000 1.430 52 A CA -0.218 51.842 52.037 0.038 0.000 0.975 52 A CB -0.279 18.749 19.000 0.046 0.000 1.147 52 A HN 0.669 nan 8.150 nan 0.000 0.524 53 E N 1.618 121.835 120.200 0.029 0.000 2.250 53 E HA 0.485 4.835 4.350 0.000 0.000 0.269 53 E C -0.572 176.032 176.600 0.006 0.000 1.018 53 E CA -0.759 55.658 56.400 0.028 0.000 0.873 53 E CB 1.391 31.122 29.700 0.051 0.000 1.134 53 E HN 0.624 nan 8.360 nan 0.000 0.403 54 L N 2.036 123.244 121.223 -0.026 0.000 2.426 54 L HA 0.148 4.488 4.340 0.000 0.000 0.271 54 L C 0.153 177.052 176.870 0.049 0.000 1.169 54 L CA -0.151 54.658 54.840 -0.051 0.000 0.836 54 L CB 0.162 42.110 42.059 -0.186 0.000 1.112 54 L HN 0.259 nan 8.230 nan 0.000 0.465 55 K N 2.784 123.225 120.400 0.067 0.000 2.293 55 K HA 0.195 4.515 4.320 0.000 0.000 0.267 55 K C -0.455 176.216 176.600 0.118 0.000 1.010 55 K CA -0.566 55.772 56.287 0.086 0.000 0.875 55 K CB 1.223 33.761 32.500 0.064 0.000 1.106 55 K HN 0.516 nan 8.250 nan 0.000 0.450 56 D N 1.310 121.786 120.400 0.126 0.000 2.772 56 D HA -0.232 4.408 4.640 0.000 0.000 0.233 56 D C -0.217 176.179 176.300 0.160 0.000 1.143 56 D CA 0.744 54.815 54.000 0.119 0.000 0.700 56 D CB -1.531 39.316 40.800 0.078 0.000 1.076 56 D HN 0.498 nan 8.370 nan 0.000 0.430 57 F N 1.805 121.797 119.950 0.070 0.000 2.529 57 F HA 0.258 4.785 4.527 0.000 0.000 0.365 57 F C 0.538 176.409 175.800 0.118 0.000 1.102 57 F CA -0.429 57.627 58.000 0.093 0.000 1.271 57 F CB 0.752 39.805 39.000 0.089 0.000 1.120 57 F HN -0.183 nan 8.300 nan 0.000 0.579 58 D N 5.790 125.781 120.400 -0.682 0.000 2.446 58 D HA 0.111 4.752 4.640 0.000 0.000 0.251 58 D C 0.430 176.319 176.300 -0.686 0.000 1.137 58 D CA -0.288 53.404 54.000 -0.513 0.000 0.890 58 D CB 1.245 41.902 40.800 -0.239 0.000 1.071 58 D HN 0.443 nan 8.370 nan 0.000 0.528 59 V N 4.024 123.557 119.914 -0.634 0.000 2.759 59 V HA -0.120 4.000 4.120 0.000 0.000 0.256 59 V C 1.552 177.556 176.094 -0.150 0.000 1.080 59 V CA 1.703 63.794 62.300 -0.349 0.000 1.101 59 V CB -0.213 31.457 31.823 -0.255 0.000 0.698 59 V HN 0.536 nan 8.190 nan 0.000 0.477 60 E N -0.521 119.571 120.200 -0.180 0.000 2.409 60 E HA -0.171 4.179 4.350 0.000 0.000 0.198 60 E C 1.866 178.361 176.600 -0.176 0.000 1.024 60 E CA 0.474 56.791 56.400 -0.139 0.000 0.861 60 E CB -0.045 29.587 29.700 -0.114 0.000 0.788 60 E HN 0.606 nan 8.360 nan 0.000 0.521 61 K N -0.305 119.932 120.400 -0.272 0.000 2.439 61 K HA -0.084 4.236 4.320 0.000 0.000 0.197 61 K C 0.744 176.950 176.600 -0.655 0.000 1.041 61 K CA 0.846 56.847 56.287 -0.477 0.000 0.970 61 K CB 0.224 32.340 32.500 -0.640 0.000 0.773 61 K HN 0.215 nan 8.250 nan 0.000 0.479 62 Y N -0.775 119.475 120.300 -0.083 0.000 2.585 62 Y HA 0.288 4.838 4.550 0.000 0.000 0.272 62 Y C 0.480 176.341 175.900 -0.065 0.000 1.119 62 Y CA -0.299 57.776 58.100 -0.041 0.000 1.255 62 Y CB 0.929 39.396 38.460 0.012 0.000 1.284 62 Y HN -0.210 nan 8.280 nan 0.000 0.499 63 L N 0.259 121.502 121.223 0.033 0.000 2.434 63 L HA 0.387 4.727 4.340 0.000 0.000 0.260 63 L C -0.670 176.165 176.870 -0.058 0.000 0.983 63 L CA -0.997 53.828 54.840 -0.024 0.000 0.820 63 L CB 2.819 44.848 42.059 -0.050 0.000 1.361 63 L HN -0.064 nan 8.230 nan 0.000 0.410 64 E N 1.253 121.421 120.200 -0.054 0.000 2.404 64 E HA 0.024 4.374 4.350 0.000 0.000 0.261 64 E C 0.315 176.884 176.600 -0.053 0.000 1.074 64 E CA -0.173 56.196 56.400 -0.052 0.000 0.917 64 E CB 1.289 30.963 29.700 -0.044 0.000 0.965 64 E HN 0.408 nan 8.360 nan 0.000 0.433 65 K N 2.491 122.865 120.400 -0.043 0.000 2.113 65 K HA -0.269 4.051 4.320 0.000 0.000 0.208 65 K C 1.936 178.524 176.600 -0.021 0.000 1.047 65 K CA 1.702 57.970 56.287 -0.032 0.000 0.928 65 K CB 0.047 32.535 32.500 -0.019 0.000 0.716 65 K HN 0.336 nan 8.250 nan 0.000 0.446 66 K N 0.885 121.271 120.400 -0.023 0.000 2.026 66 K HA -0.190 4.130 4.320 0.000 0.000 0.208 66 K C 1.662 178.237 176.600 -0.043 0.000 1.048 66 K CA 1.905 58.179 56.287 -0.022 0.000 0.929 66 K CB 0.009 32.495 32.500 -0.022 0.000 0.713 66 K HN 0.222 nan 8.250 nan 0.000 0.439 67 E N 0.127 120.294 120.200 -0.055 0.000 2.077 67 E HA -0.175 4.175 4.350 0.000 0.000 0.193 67 E C 2.001 178.571 176.600 -0.049 0.000 0.989 67 E CA 1.082 57.439 56.400 -0.072 0.000 0.800 67 E CB -0.149 29.510 29.700 -0.068 0.000 0.746 67 E HN 0.456 nan 8.360 nan 0.000 0.452 68 A N 1.400 124.197 122.820 -0.039 0.000 1.969 68 A HA -0.145 4.175 4.320 0.000 0.000 0.218 68 A C 2.009 179.678 177.584 0.142 0.000 1.169 68 A CA 1.004 53.033 52.037 -0.014 0.000 0.635 68 A CB -0.308 18.587 19.000 -0.176 0.000 0.810 68 A HN 0.057 nan 8.150 nan 0.000 0.445 69 R N -0.294 120.245 120.500 0.065 0.000 2.237 69 R HA 0.006 4.346 4.340 0.000 0.000 0.219 69 R C 0.349 176.685 176.300 0.060 0.000 1.080 69 R CA 0.723 56.872 56.100 0.082 0.000 0.995 69 R CB -0.050 30.285 30.300 0.058 0.000 0.875 69 R HN 0.481 nan 8.270 nan 0.000 0.462 73 R N 0.974 121.090 120.500 -0.639 0.000 2.133 73 R HA -0.182 4.158 4.340 0.000 0.000 0.247 73 R C 2.032 177.780 176.300 -0.920 0.000 1.151 73 R CA 2.332 57.933 56.100 -0.832 0.000 0.971 73 R CB -0.447 29.589 30.300 -0.440 0.000 0.866 73 R HN 0.573 nan 8.270 nan 0.000 0.447 74 F N -0.462 119.143 119.950 -0.575 0.000 2.216 74 F HA -0.060 4.467 4.527 0.000 0.000 0.300 74 F C 1.791 177.431 175.800 -0.267 0.000 1.085 74 F CA 1.416 59.168 58.000 -0.414 0.000 1.326 74 F CB -0.823 38.074 39.000 -0.173 0.000 1.027 74 F HN -0.193 nan 8.300 nan 0.000 0.497 75 T N -0.387 113.429 114.554 -1.230 0.000 2.942 75 T HA -0.090 4.260 4.350 0.000 0.000 0.265 75 T C 1.499 176.034 174.700 -0.275 0.000 1.062 75 T CA 1.574 63.159 62.100 -0.857 0.000 1.139 75 T CB -0.665 67.698 68.868 -0.840 0.000 0.883 75 T HN 0.555 nan 8.240 nan 0.000 0.468 76 H N -0.267 118.621 119.070 -0.302 0.000 2.352 76 H HA -0.118 4.439 4.556 0.000 0.000 0.299 76 H C 2.050 177.412 175.328 0.057 0.000 1.097 76 H CA 1.392 57.409 56.048 -0.052 0.000 1.311 76 H CB -0.079 29.729 29.762 0.076 0.000 1.377 76 H HN 0.311 nan 8.280 nan 0.000 0.504 77 Y N 0.419 120.699 120.300 -0.033 0.000 2.200 77 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 77 Y C 2.713 178.541 175.900 -0.121 0.000 1.137 77 Y CA 0.441 58.431 58.100 -0.183 0.000 1.163 77 Y CB -1.024 37.321 38.460 -0.192 0.000 0.988 77 Y HN 0.223 nan 8.280 nan 0.000 0.518 78 A N 0.474 123.336 122.820 0.070 0.000 1.877 78 A HA -0.148 4.172 4.320 0.000 0.000 0.216 78 A C 2.277 179.881 177.584 0.033 0.000 1.186 78 A CA 1.650 53.710 52.037 0.039 0.000 0.620 78 A CB -0.866 18.141 19.000 0.012 0.000 0.822 78 A HN 0.297 nan 8.150 nan 0.000 0.443 79 I N -0.118 120.464 120.570 0.020 0.000 2.179 79 I HA -0.251 3.919 4.170 0.000 0.000 0.242 79 I C 2.964 179.063 176.117 -0.031 0.000 1.088 79 I CA 1.573 62.900 61.300 0.044 0.000 1.357 79 I CB -1.526 36.491 38.000 0.029 0.000 1.051 79 I HN 0.381 nan 8.210 nan 0.000 0.409 80 A N 0.168 122.854 122.820 -0.223 0.000 1.902 80 A HA -0.161 4.159 4.320 0.000 0.000 0.217 80 A C 2.578 179.991 177.584 -0.285 0.000 1.181 80 A CA 2.075 53.675 52.037 -0.729 0.000 0.623 80 A CB -0.708 17.828 19.000 -0.774 0.000 0.818 80 A HN 0.420 nan 8.150 nan 0.000 0.443 81 S N -0.168 115.461 115.700 -0.119 0.000 2.368 81 S HA 0.020 4.490 4.470 0.000 0.000 0.224 81 S C 2.321 176.908 174.600 -0.021 0.000 1.029 81 S CA 1.059 59.226 58.200 -0.055 0.000 0.988 81 S CB -0.447 62.719 63.200 -0.056 0.000 0.838 81 S HN 0.783 nan 8.310 nan 0.000 0.462 82 A N 1.407 124.235 122.820 0.013 0.000 1.902 82 A HA -0.070 4.250 4.320 0.000 0.000 0.217 82 A C 1.303 178.880 177.584 -0.011 0.000 1.181 82 A CA 1.228 53.262 52.037 -0.006 0.000 0.623 82 A CB -0.534 18.532 19.000 0.110 0.000 0.818 82 A HN 0.500 nan 8.150 nan 0.000 0.443 86 V N 1.132 120.946 119.914 -0.166 0.000 2.295 86 V HA -0.267 3.853 4.120 0.000 0.000 0.246 86 V C 2.641 178.712 176.094 -0.039 0.000 1.049 86 V CA 2.787 64.970 62.300 -0.195 0.000 1.024 86 V CB -0.498 31.024 31.823 -0.501 0.000 0.648 86 V HN 0.689 nan 8.190 nan 0.000 0.447 87 Q N 0.500 120.315 119.800 0.025 0.000 2.050 87 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 87 Q C 1.874 177.911 176.000 0.063 0.000 0.980 87 Q CA 2.392 58.237 55.803 0.071 0.000 0.840 87 Q CB -0.571 28.231 28.738 0.106 0.000 0.898 87 Q HN 0.701 nan 8.270 nan 0.000 0.424 88 D N -1.137 119.301 120.400 0.064 0.000 2.123 88 D HA -0.162 4.478 4.640 0.000 0.000 0.196 88 D C 1.774 178.132 176.300 0.096 0.000 0.992 88 D CA 1.776 55.830 54.000 0.089 0.000 0.833 88 D CB -0.305 40.555 40.800 0.099 0.000 0.954 88 D HN 0.368 nan 8.370 nan 0.000 0.455 89 S N -1.272 114.473 115.700 0.074 0.000 2.428 89 S HA 0.067 4.537 4.470 0.000 0.000 0.230 89 S C 2.048 176.685 174.600 0.063 0.000 1.014 89 S CA 1.185 59.433 58.200 0.080 0.000 0.957 89 S CB -0.472 62.758 63.200 0.050 0.000 0.784 89 S HN 0.554 nan 8.310 nan 0.000 0.499 90 G N 0.531 109.362 108.800 0.052 0.000 2.189 90 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 90 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 90 G C -0.023 174.907 174.900 0.050 0.000 0.975 90 G CA 0.400 45.529 45.100 0.048 0.000 0.644 90 G HN 0.822 nan 8.290 nan 0.000 0.537 91 L N 1.248 122.503 121.223 0.053 0.000 2.499 91 L HA 0.530 4.870 4.340 0.000 0.000 0.273 91 L C 0.460 177.369 176.870 0.065 0.000 1.195 91 L CA -0.043 54.839 54.840 0.069 0.000 0.882 91 L CB 1.183 43.282 42.059 0.066 0.000 1.133 91 L HN 0.083 nan 8.230 nan 0.000 0.483 92 V N 7.533 127.492 119.914 0.076 0.000 2.350 92 V HA 0.345 4.465 4.120 0.000 0.000 0.276 92 V C 0.280 176.425 176.094 0.085 0.000 1.028 92 V CA -0.363 61.982 62.300 0.075 0.000 0.860 92 V CB 1.047 32.906 31.823 0.060 0.000 0.990 92 V HN 0.585 nan 8.190 nan 0.000 0.453 93 I N 6.332 126.956 120.570 0.090 0.000 2.307 93 I HA 0.456 4.626 4.170 0.000 0.000 0.289 93 I C -0.201 175.966 176.117 0.083 0.000 1.021 93 I CA -0.126 61.228 61.300 0.090 0.000 1.224 93 I CB 1.081 39.145 38.000 0.106 0.000 1.376 93 I HN 0.766 nan 8.210 nan 0.000 0.470 94 D N 2.905 123.347 120.400 0.069 0.000 2.837 94 D HA 0.221 4.861 4.640 0.000 0.000 0.294 94 D C 0.275 176.605 176.300 0.049 0.000 1.158 94 D CA -0.550 53.484 54.000 0.056 0.000 1.073 94 D CB 0.509 41.338 40.800 0.049 0.000 1.419 94 D HN 0.144 nan 8.370 nan 0.000 0.584 95 D N -0.647 119.776 120.400 0.039 0.000 2.178 95 D HA -0.129 4.511 4.640 0.000 0.000 0.201 95 D C 1.911 178.232 176.300 0.035 0.000 0.980 95 D CA 1.959 55.979 54.000 0.034 0.000 0.842 95 D CB -0.299 40.517 40.800 0.027 0.000 0.948 95 D HN 0.423 nan 8.370 nan 0.000 0.472 96 S N 0.928 116.651 115.700 0.038 0.000 2.423 96 S HA -0.153 4.317 4.470 0.000 0.000 0.231 96 S C 1.323 175.953 174.600 0.049 0.000 1.014 96 S CA 1.201 59.424 58.200 0.040 0.000 0.965 96 S CB -0.157 63.066 63.200 0.039 0.000 0.785 96 S HN 0.288 nan 8.310 nan 0.000 0.495 97 N N 0.409 119.144 118.700 0.057 0.000 2.143 97 N HA 0.404 5.144 4.740 0.000 0.000 0.222 97 N C 1.184 176.724 175.510 0.049 0.000 1.264 97 N CA 0.401 53.490 53.050 0.065 0.000 0.897 97 N CB -0.277 38.273 38.487 0.104 0.000 1.092 97 N HN 0.331 nan 8.380 nan 0.000 0.516 98 A N 1.422 124.270 122.820 0.046 0.000 1.978 98 A HA -0.172 4.148 4.320 0.000 0.000 0.220 98 A C 1.757 179.360 177.584 0.032 0.000 1.170 98 A CA 1.461 53.524 52.037 0.043 0.000 0.636 98 A CB -0.646 18.380 19.000 0.044 0.000 0.810 98 A HN 0.310 nan 8.150 nan 0.000 0.448 99 N N -0.393 118.324 118.700 0.027 0.000 2.453 99 N HA -0.073 4.668 4.740 0.000 0.000 0.183 99 N C 1.226 176.745 175.510 0.015 0.000 1.041 99 N CA 0.708 53.770 53.050 0.020 0.000 0.900 99 N CB -0.175 38.323 38.487 0.019 0.000 0.961 99 N HN 0.359 nan 8.380 nan 0.000 0.443 100 R N 0.134 120.642 120.500 0.013 0.000 2.393 100 R HA 0.251 4.591 4.340 0.000 0.000 0.244 100 R C -0.368 175.920 176.300 -0.019 0.000 0.920 100 R CA -0.020 56.077 56.100 -0.005 0.000 1.076 100 R CB 0.526 30.818 30.300 -0.013 0.000 1.119 100 R HN -0.039 nan 8.270 nan 0.000 0.524 101 V N 0.353 120.267 119.914 0.001 0.000 2.409 101 V HA 0.645 4.765 4.120 0.000 0.000 0.291 101 V C 0.528 176.636 176.094 0.024 0.000 1.020 101 V CA -0.830 61.472 62.300 0.004 0.000 0.848 101 V CB 1.659 33.489 31.823 0.012 0.000 0.990 101 V HN 0.248 nan 8.190 nan 0.000 0.430 102 G N 3.029 111.848 108.800 0.033 0.000 3.013 102 G HA2 0.780 4.740 3.960 0.000 0.000 0.278 102 G HA3 0.780 4.740 3.960 0.000 0.000 0.278 102 G C -1.427 173.511 174.900 0.063 0.000 1.353 102 G CA -0.765 44.363 45.100 0.045 0.000 1.043 102 G HN 0.562 nan 8.290 nan 0.000 0.523 103 V N -0.240 119.714 119.914 0.066 0.000 2.686 103 V HA 0.557 4.677 4.120 0.000 0.000 0.306 103 V C -1.558 174.612 176.094 0.126 0.000 1.065 103 V CA -0.622 61.730 62.300 0.086 0.000 0.894 103 V CB 2.239 34.098 31.823 0.060 0.000 1.004 103 V HN 0.725 nan 8.190 nan 0.000 0.424 104 W N 6.974 128.275 121.300 0.002 0.000 2.451 104 W HA 0.647 5.307 4.660 0.000 0.000 0.285 104 W C -1.647 174.870 176.519 -0.002 0.000 1.024 104 W CA -0.966 56.378 57.345 -0.001 0.000 1.421 104 W CB 1.264 30.717 29.460 -0.012 0.000 1.319 104 W HN 0.423 nan 8.180 nan 0.000 0.366 105 I N 3.633 124.372 120.570 0.281 0.000 2.465 105 I HA 0.574 4.744 4.170 0.000 0.000 0.291 105 I C 0.764 177.001 176.117 0.200 0.000 1.014 105 I CA -0.639 60.782 61.300 0.201 0.000 1.093 105 I CB 1.820 39.902 38.000 0.137 0.000 1.267 105 I HN 0.262 nan 8.210 nan 0.000 0.431 106 G N 2.853 111.756 108.800 0.172 0.000 2.471 106 G HA2 0.642 4.602 3.960 0.000 0.000 0.332 106 G HA3 0.642 4.602 3.960 0.000 0.000 0.332 106 G C -1.303 173.653 174.900 0.093 0.000 1.176 106 G CA -0.431 44.748 45.100 0.131 0.000 0.949 106 G HN 0.478 nan 8.290 nan 0.000 0.488 107 S N -1.488 114.223 115.700 0.019 0.000 2.540 107 S HA 0.594 5.064 4.470 0.000 0.000 0.275 107 S C 1.081 175.611 174.600 -0.117 0.000 1.123 107 S CA 0.220 58.369 58.200 -0.085 0.000 0.907 107 S CB 1.539 64.530 63.200 -0.349 0.000 1.081 107 S HN 0.989 nan 8.310 nan 0.000 0.476 108 G N 2.371 111.112 108.800 -0.097 0.000 2.396 108 G HA2 0.078 4.038 3.960 0.000 0.000 0.214 108 G HA3 0.078 4.038 3.960 0.000 0.000 0.214 108 G C 1.032 175.881 174.900 -0.086 0.000 1.166 108 G CA 1.048 46.117 45.100 -0.052 0.000 0.793 108 G HN 0.955 nan 8.290 nan 0.000 0.533 109 I N -3.175 117.306 120.570 -0.149 0.000 4.338 109 I HA 0.493 4.663 4.170 0.000 0.000 0.329 109 I C 1.165 177.102 176.117 -0.300 0.000 1.378 109 I CA 0.254 61.454 61.300 -0.166 0.000 1.170 109 I CB 0.394 38.347 38.000 -0.078 0.000 1.206 109 I HN 0.333 nan 8.210 nan 0.000 0.432 110 G N 1.739 110.196 108.800 -0.572 0.000 2.564 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 110 G C 0.306 174.826 174.900 -0.634 0.000 1.242 110 G CA -0.135 44.354 45.100 -1.019 0.000 0.951 110 G HN 0.830 nan 8.290 nan 0.000 0.564 114 T N 1.287 115.963 114.554 0.203 0.000 2.746 114 T HA -0.096 4.254 4.350 0.000 0.000 0.267 114 T C 1.348 176.249 174.700 0.336 0.000 1.039 114 T CA 1.566 63.816 62.100 0.248 0.000 1.142 114 T CB -0.410 68.619 68.868 0.268 0.000 0.866 114 T HN 0.206 nan 8.240 nan 0.000 0.444 115 F N 2.016 122.118 119.950 0.254 0.000 2.095 115 F HA -0.122 4.405 4.527 0.000 0.000 0.298 115 F C 2.240 178.136 175.800 0.159 0.000 1.104 115 F CA 1.484 59.648 58.000 0.275 0.000 1.232 115 F CB -0.267 38.851 39.000 0.197 0.000 0.987 115 F HN 0.195 nan 8.300 nan 0.000 0.475 116 E N -0.509 119.813 120.200 0.202 0.000 2.038 116 E HA -0.220 4.130 4.350 0.000 0.000 0.195 116 E C 2.149 178.764 176.600 0.026 0.000 1.000 116 E CA 2.127 58.589 56.400 0.102 0.000 0.803 116 E CB -0.543 29.256 29.700 0.165 0.000 0.750 116 E HN 0.367 nan 8.360 nan 0.000 0.448 117 T N 1.104 115.691 114.554 0.055 0.000 2.684 117 T HA -0.164 4.186 4.350 0.000 0.000 0.267 117 T C 1.833 176.516 174.700 -0.028 0.000 1.036 117 T CA 1.091 63.212 62.100 0.034 0.000 1.148 117 T CB -0.128 68.781 68.868 0.069 0.000 0.863 117 T HN 0.075 nan 8.240 nan 0.000 0.436 118 Q N -0.247 119.508 119.800 -0.075 0.000 2.123 118 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 118 Q C 1.956 177.788 176.000 -0.281 0.000 0.966 118 Q CA 1.166 56.845 55.803 -0.207 0.000 0.845 118 Q CB -0.464 28.050 28.738 -0.374 0.000 0.907 118 Q HN 0.698 nan 8.270 nan 0.000 0.439 119 Y N 1.665 121.656 120.300 -0.515 0.000 2.200 119 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 119 Y C 2.107 177.914 175.900 -0.156 0.000 1.137 119 Y CA 1.355 59.176 58.100 -0.465 0.000 1.163 119 Y CB 0.325 38.334 38.460 -0.753 0.000 0.988 119 Y HN 0.175 nan 8.280 nan 0.000 0.518 120 E N 0.151 120.286 120.200 -0.109 0.000 2.110 120 E HA -0.219 4.131 4.350 0.000 0.000 0.193 120 E C 2.110 178.637 176.600 -0.121 0.000 0.988 120 E CA 1.480 57.818 56.400 -0.104 0.000 0.804 120 E CB -0.162 29.522 29.700 -0.028 0.000 0.745 120 E HN 0.567 nan 8.360 nan 0.000 0.458 121 I N 0.498 121.009 120.570 -0.099 0.000 2.179 121 I HA -0.270 3.900 4.170 0.000 0.000 0.242 121 I C 2.309 178.357 176.117 -0.115 0.000 1.088 121 I CA 0.980 62.225 61.300 -0.092 0.000 1.357 121 I CB -0.277 37.683 38.000 -0.067 0.000 1.051 121 I HN 0.099 nan 8.210 nan 0.000 0.409 122 F N 1.656 121.438 119.950 -0.279 0.000 2.091 122 F HA -0.262 4.265 4.527 0.000 0.000 0.299 122 F C 2.230 177.852 175.800 -0.297 0.000 1.103 122 F CA 1.800 59.628 58.000 -0.286 0.000 1.228 122 F CB -0.231 38.556 39.000 -0.354 0.000 0.984 122 F HN -0.112 nan 8.300 nan 0.000 0.477 123 L N 0.048 121.100 121.223 -0.285 0.000 2.056 123 L HA -0.234 4.106 4.340 0.000 0.000 0.207 123 L C 2.236 178.943 176.870 -0.271 0.000 1.078 123 L CA 1.295 55.945 54.840 -0.317 0.000 0.749 123 L CB -0.785 41.113 42.059 -0.269 0.000 0.901 123 L HN 0.216 nan 8.230 nan 0.000 0.433 124 N N 0.204 118.779 118.700 -0.208 0.000 2.148 124 N HA -0.065 4.675 4.740 0.000 0.000 0.186 124 N C 1.718 177.125 175.510 -0.173 0.000 1.031 124 N CA 1.186 54.142 53.050 -0.157 0.000 0.848 124 N CB -0.087 38.335 38.487 -0.109 0.000 1.005 124 N HN 0.254 nan 8.380 nan 0.000 0.427 125 R N 0.293 120.683 120.500 -0.184 0.000 2.362 125 R HA 0.284 4.624 4.340 0.000 0.000 0.227 125 R C 0.532 176.683 176.300 -0.248 0.000 0.905 125 R CA 0.226 56.218 56.100 -0.180 0.000 1.067 125 R CB 0.536 30.757 30.300 -0.132 0.000 1.078 125 R HN 0.220 nan 8.270 nan 0.000 0.516 126 G N 0.994 109.577 108.800 -0.362 0.000 2.757 126 G HA2 -0.341 3.619 3.960 0.000 0.000 0.638 126 G HA3 -0.341 3.619 3.960 0.000 0.000 0.638 126 G C 0.305 174.973 174.900 -0.388 0.000 1.344 126 G CA 0.129 44.939 45.100 -0.483 0.000 0.855 126 G HN 0.603 nan 8.290 nan 0.000 0.537 127 H N -0.436 118.467 119.070 -0.278 0.000 2.387 127 H HA 0.065 4.621 4.556 0.000 0.000 0.299 127 H C 2.443 177.786 175.328 0.024 0.000 1.090 127 H CA 1.852 57.924 56.048 0.040 0.000 1.332 127 H CB -0.162 29.691 29.762 0.151 0.000 1.386 127 H HN 0.569 nan 8.280 nan 0.000 0.516 128 R N 0.195 120.376 120.500 -0.531 0.000 2.105 128 R HA -0.036 4.304 4.340 0.000 0.000 0.239 128 R C 2.193 178.427 176.300 -0.111 0.000 1.135 128 R CA 1.222 57.169 56.100 -0.256 0.000 0.967 128 R CB -0.014 30.087 30.300 -0.332 0.000 0.861 128 R HN 0.279 nan 8.270 nan 0.000 0.442 129 R N 0.598 121.021 120.500 -0.129 0.000 2.152 129 R HA 0.001 4.341 4.340 0.000 0.000 0.232 129 R C 0.751 177.031 176.300 -0.035 0.000 1.117 129 R CA 0.400 56.453 56.100 -0.078 0.000 0.981 129 R CB -0.796 29.447 30.300 -0.095 0.000 0.870 129 R HN 0.037 nan 8.270 nan 0.000 0.451 130 V N 2.283 122.193 119.914 -0.007 0.000 2.720 130 V HA -0.106 4.014 4.120 0.000 0.000 0.307 130 V C 1.071 177.176 176.094 0.019 0.000 1.071 130 V CA 0.133 62.435 62.300 0.003 0.000 1.199 130 V CB 0.781 32.622 31.823 0.029 0.000 0.900 130 V HN 0.257 nan 8.190 nan 0.000 0.494 131 S N 6.338 122.065 115.700 0.045 0.000 2.560 131 S HA 0.159 4.629 4.470 0.000 0.000 0.284 131 S C -1.144 173.442 174.600 -0.022 0.000 1.327 131 S CA -0.898 57.324 58.200 0.038 0.000 1.055 131 S CB 0.907 64.198 63.200 0.152 0.000 0.868 131 S HN 0.655 nan 8.310 nan 0.000 0.506 132 P HA -0.019 nan 4.420 nan 0.000 0.221 132 P C 0.116 177.188 177.300 -0.379 0.000 1.145 132 P CA 1.125 63.970 63.100 -0.426 0.000 0.795 132 P CB -0.007 31.217 31.700 -0.793 0.000 0.775 133 F N -3.420 116.603 119.950 0.121 0.000 2.664 133 F HA 0.244 4.771 4.527 0.000 0.000 0.303 133 F C 1.732 177.611 175.800 0.130 0.000 1.092 133 F CA -0.763 57.295 58.000 0.097 0.000 1.305 133 F CB -1.137 37.907 39.000 0.074 0.000 1.054 133 F HN -0.171 nan 8.300 nan 0.000 0.565 134 F N 1.015 121.052 119.950 0.146 0.000 2.065 134 F HA -0.235 4.292 4.527 0.000 0.000 0.298 134 F C 1.979 177.861 175.800 0.137 0.000 1.112 134 F CA 1.716 59.796 58.000 0.133 0.000 1.212 134 F CB -0.785 38.271 39.000 0.094 0.000 0.975 134 F HN -0.140 nan 8.300 nan 0.000 0.476 135 V N 1.737 121.404 119.914 -0.411 0.000 2.261 135 V HA -0.158 3.962 4.120 0.000 0.000 0.246 135 V C -0.981 174.965 176.094 -0.247 0.000 1.047 135 V CA 1.449 63.430 62.300 -0.533 0.000 1.015 135 V CB -2.214 29.470 31.823 -0.232 0.000 0.642 135 V HN 0.256 nan 8.190 nan 0.000 0.446 140 P HA -0.072 nan 4.420 nan 0.000 0.223 140 P C -0.019 177.359 177.300 0.129 0.000 1.151 140 P CA 1.021 64.072 63.100 -0.082 0.000 0.787 140 P CB -0.137 31.468 31.700 -0.158 0.000 0.788 144 S N 1.166 116.905 115.700 0.065 0.000 2.368 144 S HA -0.009 4.461 4.470 0.000 0.000 0.225 144 S C 2.404 177.017 174.600 0.022 0.000 1.030 144 S CA 2.025 60.249 58.200 0.040 0.000 0.999 144 S CB -0.613 62.586 63.200 -0.002 0.000 0.844 144 S HN 0.735 nan 8.310 nan 0.000 0.459 145 G N 1.308 110.113 108.800 0.008 0.000 2.446 145 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 145 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 145 G C 1.394 176.292 174.900 -0.003 0.000 1.168 145 G CA 0.638 45.736 45.100 -0.003 0.000 0.771 145 G HN 0.370 nan 8.290 nan 0.000 0.551 146 Q N -0.012 119.780 119.800 -0.013 0.000 2.123 146 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 146 Q C 2.975 178.973 176.000 -0.003 0.000 0.966 146 Q CA 0.810 56.596 55.803 -0.028 0.000 0.845 146 Q CB -0.504 28.201 28.738 -0.056 0.000 0.907 146 Q HN 0.411 nan 8.270 nan 0.000 0.439 147 V N 0.854 120.801 119.914 0.055 0.000 2.358 147 V HA -0.216 3.904 4.120 0.000 0.000 0.246 147 V C 2.543 178.763 176.094 0.210 0.000 1.047 147 V CA 1.855 64.262 62.300 0.178 0.000 1.035 147 V CB -0.617 31.334 31.823 0.214 0.000 0.658 147 V HN 0.360 nan 8.190 nan 0.000 0.452 148 S N -0.191 115.580 115.700 0.119 0.000 2.359 148 S HA -0.198 4.272 4.470 0.000 0.000 0.224 148 S C 1.928 176.568 174.600 0.066 0.000 1.035 148 S CA 1.972 60.231 58.200 0.099 0.000 1.018 148 S CB -0.375 62.852 63.200 0.044 0.000 0.876 148 S HN 0.522 nan 8.310 nan 0.000 0.448 149 I N 0.986 121.565 120.570 0.015 0.000 2.252 149 I HA -0.124 4.046 4.170 0.000 0.000 0.245 149 I C 2.872 178.944 176.117 -0.074 0.000 1.102 149 I CA 1.367 62.654 61.300 -0.022 0.000 1.385 149 I CB -0.390 37.588 38.000 -0.037 0.000 1.064 149 I HN 0.317 nan 8.210 nan 0.000 0.414 150 R N 0.827 121.234 120.500 -0.155 0.000 2.096 150 R HA -0.166 4.174 4.340 0.000 0.000 0.235 150 R C 1.675 177.661 176.300 -0.524 0.000 1.127 150 R CA 1.827 57.684 56.100 -0.406 0.000 0.968 150 R CB -0.062 29.861 30.300 -0.630 0.000 0.861 150 R HN 0.248 nan 8.270 nan 0.000 0.440 151 F N -0.958 119.003 119.950 0.019 0.000 2.678 151 F HA 0.356 4.883 4.527 0.000 0.000 0.305 151 F C 1.292 177.105 175.800 0.021 0.000 1.090 151 F CA 0.408 58.423 58.000 0.025 0.000 1.272 151 F CB 0.990 40.007 39.000 0.029 0.000 1.060 151 F HN 0.237 nan 8.300 nan 0.000 0.576 152 G N 1.123 109.996 108.800 0.122 0.000 2.176 152 G HA2 -0.137 3.823 3.960 0.000 0.000 0.252 152 G HA3 -0.137 3.823 3.960 0.000 0.000 0.252 152 G C 0.226 175.181 174.900 0.092 0.000 1.024 152 G CA 0.000 45.150 45.100 0.083 0.000 0.755 152 G HN 0.650 nan 8.290 nan 0.000 0.507 153 A N -0.328 122.560 122.820 0.113 0.000 2.347 153 A HA 0.689 5.009 4.320 0.000 0.000 0.287 153 A C 1.010 178.624 177.584 0.051 0.000 1.199 153 A CA 0.368 52.456 52.037 0.085 0.000 0.851 153 A CB 0.356 19.415 19.000 0.098 0.000 1.118 153 A HN 0.412 nan 8.150 nan 0.000 0.525 154 K N 2.603 123.025 120.400 0.037 0.000 2.387 154 K HA 0.159 4.479 4.320 0.000 0.000 0.203 154 K C 1.143 177.750 176.600 0.012 0.000 1.030 154 K CA 0.282 56.581 56.287 0.021 0.000 1.099 154 K CB 0.914 33.426 32.500 0.021 0.000 0.863 154 K HN 0.795 nan 8.250 nan 0.000 0.529 155 G N 1.308 110.117 108.800 0.015 0.000 2.516 155 G HA2 0.130 4.090 3.960 0.000 0.000 0.276 155 G HA3 0.130 4.090 3.960 0.000 0.000 0.276 155 G C -0.167 174.730 174.900 -0.005 0.000 1.390 155 G CA -0.725 44.381 45.100 0.010 0.000 1.050 155 G HN 0.236 nan 8.290 nan 0.000 0.519 156 I N 0.093 120.659 120.570 -0.008 0.000 2.845 156 I HA -0.035 4.135 4.170 0.000 0.000 0.296 156 I C -0.342 175.718 176.117 -0.095 0.000 1.216 156 I CA 0.027 61.292 61.300 -0.058 0.000 1.438 156 I CB 0.437 38.405 38.000 -0.053 0.000 1.342 156 I HN 0.404 nan 8.210 nan 0.000 0.577 157 N N 6.075 124.682 118.700 -0.155 0.000 2.626 157 N HA 0.351 5.091 4.740 0.000 0.000 0.249 157 N C -1.422 173.908 175.510 -0.300 0.000 1.021 157 N CA -0.274 52.679 53.050 -0.163 0.000 0.886 157 N CB 1.205 39.637 38.487 -0.090 0.000 1.149 157 N HN 0.639 nan 8.380 nan 0.000 0.517 158 S N 1.476 116.870 115.700 -0.509 0.000 2.697 158 S HA 0.804 5.274 4.470 0.000 0.000 0.289 158 S C -1.367 172.817 174.600 -0.693 0.000 1.149 158 S CA -0.327 57.407 58.200 -0.775 0.000 0.850 158 S CB 1.194 63.519 63.200 -1.458 0.000 1.151 158 S HN 0.385 nan 8.310 nan 0.000 0.491 159 T N 1.809 116.075 114.554 -0.481 0.000 3.172 159 T HA 0.479 4.829 4.350 0.000 0.000 0.320 159 T C -1.438 173.351 174.700 0.148 0.000 1.085 159 T CA -0.423 61.640 62.100 -0.061 0.000 1.052 159 T CB 1.645 70.501 68.868 -0.020 0.000 1.107 159 T HN 0.534 nan 8.240 nan 0.000 0.458 160 T N 2.568 117.352 114.554 0.384 0.000 2.794 160 T HA 0.567 4.917 4.350 0.000 0.000 0.280 160 T C -0.317 174.448 174.700 0.107 0.000 0.987 160 T CA -0.504 61.771 62.100 0.291 0.000 0.993 160 T CB 1.076 70.141 68.868 0.330 0.000 0.939 160 T HN 0.359 nan 8.240 nan 0.000 0.449 161 V N 4.391 124.322 119.914 0.029 0.000 2.326 161 V HA 0.430 4.550 4.120 0.000 0.000 0.281 161 V C 0.660 176.680 176.094 -0.124 0.000 1.015 161 V CA -0.738 61.544 62.300 -0.031 0.000 0.823 161 V CB 0.987 32.792 31.823 -0.030 0.000 1.009 161 V HN 1.123 nan 8.190 nan 0.000 0.436 162 T N 1.167 115.614 114.554 -0.179 0.000 3.487 162 T HA 0.682 5.032 4.350 0.000 0.000 0.287 162 T C 0.610 175.228 174.700 -0.137 0.000 1.004 162 T CA 0.474 62.294 62.100 -0.466 0.000 0.977 162 T CB 0.718 69.252 68.868 -0.556 0.000 1.180 162 T HN 1.460 nan 8.240 nan 0.000 0.490 163 A N 0.822 123.658 122.820 0.028 0.000 5.382 163 A HA -0.307 4.013 4.320 0.000 0.000 0.307 163 A C 1.982 179.624 177.584 0.097 0.000 1.937 163 A CA 1.181 53.308 52.037 0.150 0.000 0.715 163 A CB -2.054 17.145 19.000 0.331 0.000 1.293 163 A HN 1.008 nan 8.150 nan 0.000 0.374 164 C N -0.045 119.327 119.300 0.120 0.000 2.422 164 C HA 0.247 4.707 4.460 0.000 0.000 0.279 164 C C 2.981 177.998 174.990 0.044 0.000 1.305 164 C CA 1.605 60.689 59.018 0.110 0.000 1.757 164 C CB -1.867 25.971 27.740 0.162 0.000 1.962 164 C HN 1.534 nan 8.230 nan 0.000 0.499 165 A N 0.174 122.994 122.820 0.001 0.000 2.251 165 A HA 0.077 4.397 4.320 0.000 0.000 0.209 165 A C 1.928 179.492 177.584 -0.034 0.000 1.187 165 A CA 1.127 53.142 52.037 -0.035 0.000 0.823 165 A CB -0.693 18.303 19.000 -0.006 0.000 0.846 165 A HN 0.525 nan 8.150 nan 0.000 0.486 166 T N 0.708 115.246 114.554 -0.026 0.000 2.592 166 T HA -0.259 4.091 4.350 0.000 0.000 0.267 166 T C 2.211 176.898 174.700 -0.021 0.000 1.060 166 T CA 2.235 64.320 62.100 -0.025 0.000 1.167 166 T CB -0.355 68.508 68.868 -0.008 0.000 0.863 166 T HN 0.644 nan 8.240 nan 0.000 0.431 167 A N 0.645 123.452 122.820 -0.022 0.000 1.968 167 A HA -0.048 4.272 4.320 0.000 0.000 0.217 167 A C 2.557 180.095 177.584 -0.077 0.000 1.169 167 A CA 1.888 53.904 52.037 -0.035 0.000 0.638 167 A CB -0.987 17.993 19.000 -0.033 0.000 0.812 167 A HN 0.502 nan 8.150 nan 0.000 0.446 168 T N 0.520 115.030 114.554 -0.072 0.000 2.737 168 T HA -0.139 4.211 4.350 0.000 0.000 0.265 168 T C 1.777 176.391 174.700 -0.142 0.000 1.038 168 T CA 1.791 63.838 62.100 -0.089 0.000 1.144 168 T CB -0.482 68.348 68.868 -0.063 0.000 0.866 168 T HN 0.674 nan 8.240 nan 0.000 0.434 169 N N 0.693 119.346 118.700 -0.080 0.000 2.120 169 N HA -0.076 4.664 4.740 0.000 0.000 0.188 169 N C 2.172 177.478 175.510 -0.339 0.000 1.024 169 N CA 1.343 54.340 53.050 -0.088 0.000 0.852 169 N CB -0.127 38.362 38.487 0.004 0.000 1.003 169 N HN 0.157 nan 8.380 nan 0.000 0.424 170 S N 0.564 116.103 115.700 -0.269 0.000 2.359 170 S HA -0.077 4.393 4.470 0.000 0.000 0.224 170 S C 1.941 176.224 174.600 -0.528 0.000 1.035 170 S CA 0.871 58.823 58.200 -0.412 0.000 1.018 170 S CB -0.263 62.913 63.200 -0.041 0.000 0.876 170 S HN 0.253 nan 8.310 nan 0.000 0.448 171 I N 1.264 121.631 120.570 -0.338 0.000 2.226 171 I HA -0.138 4.032 4.170 0.000 0.000 0.245 171 I C 2.676 178.525 176.117 -0.445 0.000 1.100 171 I CA 1.180 62.306 61.300 -0.290 0.000 1.374 171 I CB -0.801 37.102 38.000 -0.162 0.000 1.057 171 I HN 0.368 nan 8.210 nan 0.000 0.413 172 G N 0.351 108.688 108.800 -0.772 0.000 2.422 172 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 172 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 172 G C 1.265 175.575 174.900 -0.984 0.000 1.146 172 G CA 0.874 45.159 45.100 -1.359 0.000 0.769 172 G HN 0.282 nan 8.290 nan 0.000 0.547 173 D N 1.023 120.866 120.400 -0.929 0.000 2.117 173 D HA -0.021 4.619 4.640 0.000 0.000 0.198 173 D C 2.806 178.628 176.300 -0.796 0.000 0.982 173 D CA 1.197 54.647 54.000 -0.918 0.000 0.828 173 D CB -0.408 39.381 40.800 -1.686 0.000 0.967 173 D HN 0.310 nan 8.370 nan 0.000 0.464 174 A N 0.622 123.044 122.820 -0.663 0.000 1.930 174 A HA -0.151 4.169 4.320 0.000 0.000 0.217 174 A C 2.023 179.575 177.584 -0.054 0.000 1.175 174 A CA 0.813 52.742 52.037 -0.180 0.000 0.627 174 A CB -0.887 18.087 19.000 -0.042 0.000 0.815 174 A HN 0.238 nan 8.150 nan 0.000 0.443 175 F N 1.109 120.906 119.950 -0.256 0.000 2.095 175 F HA -0.174 4.353 4.527 0.000 0.000 0.298 175 F C 1.942 177.676 175.800 -0.110 0.000 1.104 175 F CA 2.047 59.941 58.000 -0.177 0.000 1.232 175 F CB -0.203 38.650 39.000 -0.246 0.000 0.987 175 F HN 0.038 nan 8.300 nan 0.000 0.475 176 K N 0.511 120.666 120.400 -0.408 0.000 2.097 176 K HA -0.049 4.271 4.320 0.000 0.000 0.205 176 K C 2.328 178.808 176.600 -0.200 0.000 1.050 176 K CA 1.330 57.370 56.287 -0.412 0.000 0.938 176 K CB -1.068 31.295 32.500 -0.229 0.000 0.718 176 K HN 0.301 nan 8.250 nan 0.000 0.442 177 V N 1.988 121.852 119.914 -0.084 0.000 2.287 177 V HA -0.250 3.870 4.120 0.000 0.000 0.248 177 V C 2.349 178.437 176.094 -0.010 0.000 1.053 177 V CA 1.698 64.008 62.300 0.017 0.000 1.027 177 V CB -0.427 31.476 31.823 0.133 0.000 0.646 177 V HN 0.200 nan 8.190 nan 0.000 0.447 178 I N -0.352 120.209 120.570 -0.014 0.000 2.286 178 I HA -0.202 3.968 4.170 0.000 0.000 0.245 178 I C 2.576 178.680 176.117 -0.022 0.000 1.104 178 I CA 1.582 62.886 61.300 0.007 0.000 1.397 178 I CB -0.415 37.618 38.000 0.056 0.000 1.072 178 I HN 0.384 nan 8.210 nan 0.000 0.417 179 E N 1.924 122.057 120.200 -0.111 0.000 2.097 179 E HA -0.265 4.085 4.350 0.000 0.000 0.196 179 E C 2.151 178.696 176.600 -0.091 0.000 1.000 179 E CA 1.422 57.734 56.400 -0.146 0.000 0.804 179 E CB 0.022 29.474 29.700 -0.414 0.000 0.740 179 E HN 0.494 nan 8.360 nan 0.000 0.454 180 R N -1.121 119.326 120.500 -0.088 0.000 2.310 180 R HA 0.147 4.487 4.340 0.000 0.000 0.202 180 R C 1.156 177.445 176.300 -0.019 0.000 0.933 180 R CA 0.736 56.806 56.100 -0.050 0.000 1.054 180 R CB 0.304 30.575 30.300 -0.048 0.000 0.985 180 R HN 0.192 nan 8.270 nan 0.000 0.489 181 G N 1.063 109.857 108.800 -0.011 0.000 2.157 181 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 181 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 181 G C 0.024 174.929 174.900 0.008 0.000 0.982 181 G CA 0.211 45.314 45.100 0.005 0.000 0.650 181 G HN 0.402 nan 8.290 nan 0.000 0.527 182 D N 0.613 121.019 120.400 0.010 0.000 2.340 182 D HA 0.523 5.163 4.640 0.000 0.000 0.220 182 D C 1.141 177.454 176.300 0.021 0.000 1.039 182 D CA 1.354 55.365 54.000 0.019 0.000 0.866 182 D CB 0.587 41.405 40.800 0.030 0.000 0.913 182 D HN 1.124 nan 8.370 nan 0.000 0.523 183 A N -0.163 122.665 122.820 0.013 0.000 2.608 183 A HA 0.370 4.690 4.320 0.000 0.000 0.292 183 A C -0.457 177.109 177.584 -0.030 0.000 1.066 183 A CA -0.603 51.434 52.037 0.000 0.000 0.676 183 A CB 1.064 20.077 19.000 0.022 0.000 1.277 183 A HN -0.219 nan 8.150 nan 0.000 0.413 184 D N -0.016 120.331 120.400 -0.089 0.000 2.355 184 D HA 0.434 5.074 4.640 0.000 0.000 0.206 184 D C 0.789 176.957 176.300 -0.220 0.000 1.010 184 D CA 1.679 55.559 54.000 -0.201 0.000 0.875 184 D CB 0.955 41.514 40.800 -0.400 0.000 0.966 184 D HN 0.887 nan 8.370 nan 0.000 0.512 188 T N 3.238 117.807 114.554 0.024 0.000 2.923 188 T HA 0.929 5.279 4.350 0.000 0.000 0.311 188 T C -0.311 174.394 174.700 0.009 0.000 1.183 188 T CA 0.381 62.514 62.100 0.053 0.000 1.020 188 T CB 2.093 70.989 68.868 0.047 0.000 1.165 188 T HN 1.132 nan 8.240 nan 0.000 0.482 189 G N 1.581 110.397 108.800 0.027 0.000 2.513 189 G HA2 0.526 4.486 3.960 0.000 0.000 0.182 189 G HA3 0.526 4.486 3.960 0.000 0.000 0.182 189 G C -0.340 174.576 174.900 0.027 0.000 1.190 189 G CA 0.088 45.184 45.100 -0.007 0.000 0.987 189 G HN 1.307 nan 8.290 nan 0.000 0.479 190 G N -1.255 107.557 108.800 0.020 0.000 2.692 190 G HA2 0.933 4.893 3.960 0.000 0.000 0.291 190 G HA3 0.933 4.893 3.960 0.000 0.000 0.291 190 G C -1.070 173.871 174.900 0.068 0.000 1.423 190 G CA 0.466 45.596 45.100 0.050 0.000 0.843 190 G HN 2.038 nan 8.290 nan 0.000 0.486 191 A N 0.156 123.051 122.820 0.126 0.000 2.520 191 A HA 0.877 5.197 4.320 0.000 0.000 0.298 191 A C -1.201 176.513 177.584 0.217 0.000 1.051 191 A CA -0.535 51.618 52.037 0.193 0.000 0.690 191 A CB 2.358 21.511 19.000 0.254 0.000 1.281 191 A HN 0.823 nan 8.150 nan 0.000 0.402 192 E N 0.446 120.781 120.200 0.225 0.000 2.321 192 E HA 0.679 5.029 4.350 0.000 0.000 0.278 192 E C -0.910 175.830 176.600 0.235 0.000 0.902 192 E CA 0.032 56.524 56.400 0.152 0.000 0.758 192 E CB 2.001 31.739 29.700 0.062 0.000 1.213 192 E HN 1.313 nan 8.360 nan 0.000 0.426 193 A N 5.197 128.114 122.820 0.161 0.000 3.105 193 A HA 0.434 4.754 4.320 0.000 0.000 0.336 193 A C -2.193 175.451 177.584 0.100 0.000 1.042 193 A CA -1.068 51.062 52.037 0.155 0.000 0.851 193 A CB 0.541 19.545 19.000 0.007 0.000 1.068 193 A HN 0.490 nan 8.150 nan 0.000 0.477 194 P HA 0.201 nan 4.420 nan 0.000 0.268 194 P C 0.034 177.390 177.300 0.093 0.000 1.329 194 P CA 0.179 63.337 63.100 0.096 0.000 0.899 194 P CB 0.028 31.790 31.700 0.104 0.000 1.378 195 I N 1.666 122.281 120.570 0.075 0.000 2.268 195 I HA 0.116 4.286 4.170 0.000 0.000 0.298 195 I C 0.687 176.816 176.117 0.020 0.000 1.185 195 I CA 0.168 61.488 61.300 0.033 0.000 1.548 195 I CB -0.441 37.580 38.000 0.034 0.000 1.492 195 I HN -0.003 nan 8.210 nan 0.000 0.711 196 T N 1.659 116.223 114.554 0.018 0.000 2.901 196 T HA 0.474 4.824 4.350 0.000 0.000 0.293 196 T C -0.093 174.611 174.700 0.007 0.000 1.084 196 T CA -1.116 61.004 62.100 0.034 0.000 1.008 196 T CB 2.087 71.004 68.868 0.081 0.000 1.170 196 T HN 0.449 nan 8.240 nan 0.000 0.509 200 L N 3.243 124.528 121.223 0.103 0.000 2.046 200 L HA 0.236 4.576 4.340 0.000 0.000 0.208 200 L C 2.842 179.780 176.870 0.114 0.000 1.077 200 L CA 2.349 57.234 54.840 0.075 0.000 0.747 200 L CB -0.900 41.063 42.059 -0.160 0.000 0.896 200 L HN 0.582 nan 8.230 nan 0.000 0.432 201 A N -0.751 122.143 122.820 0.124 0.000 1.902 201 A HA -0.103 4.217 4.320 0.000 0.000 0.217 201 A C 2.406 180.004 177.584 0.024 0.000 1.181 201 A CA 1.698 53.801 52.037 0.110 0.000 0.623 201 A CB -1.352 17.717 19.000 0.115 0.000 0.818 201 A HN 0.445 nan 8.150 nan 0.000 0.443 202 G N -1.195 107.574 108.800 -0.052 0.000 2.414 202 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 202 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 202 G C 1.329 176.104 174.900 -0.209 0.000 1.188 202 G CA 1.078 46.064 45.100 -0.191 0.000 0.783 202 G HN 0.404 nan 8.290 nan 0.000 0.537 203 F N 1.464 121.389 119.950 -0.042 0.000 2.234 203 F HA 0.009 4.536 4.527 0.000 0.000 0.299 203 F C 3.082 178.825 175.800 -0.094 0.000 1.087 203 F CA 1.524 59.481 58.000 -0.071 0.000 1.340 203 F CB -0.738 38.235 39.000 -0.045 0.000 1.031 203 F HN 0.036 nan 8.300 nan 0.000 0.500 204 T N -0.319 114.293 114.554 0.096 0.000 2.777 204 T HA -0.150 4.200 4.350 0.000 0.000 0.266 204 T C 2.298 177.007 174.700 0.015 0.000 1.040 204 T CA 1.271 63.393 62.100 0.038 0.000 1.141 204 T CB -0.595 68.307 68.868 0.058 0.000 0.868 204 T HN 0.279 nan 8.240 nan 0.000 0.444 205 A N 1.753 124.575 122.820 0.003 0.000 2.015 205 A HA -0.066 4.254 4.320 0.000 0.000 0.219 205 A C 2.123 179.694 177.584 -0.022 0.000 1.163 205 A CA 1.209 53.239 52.037 -0.013 0.000 0.646 205 A CB -0.571 18.413 19.000 -0.026 0.000 0.806 205 A HN 0.526 nan 8.150 nan 0.000 0.448 206 N N -0.369 118.314 118.700 -0.028 0.000 2.398 206 N HA -0.060 4.680 4.740 0.000 0.000 0.188 206 N C -0.396 175.112 175.510 -0.004 0.000 1.122 206 N CA 0.527 53.560 53.050 -0.027 0.000 0.866 206 N CB -0.110 38.340 38.487 -0.062 0.000 0.970 206 N HN 0.395 nan 8.380 nan 0.000 0.462 207 K N -1.161 119.236 120.400 -0.005 0.000 3.160 207 K HA -0.205 4.115 4.320 0.000 0.000 0.280 207 K C 0.597 177.187 176.600 -0.017 0.000 1.154 207 K CA 0.413 56.689 56.287 -0.017 0.000 0.822 207 K CB -1.615 30.872 32.500 -0.022 0.000 1.239 207 K HN 0.273 nan 8.250 nan 0.000 0.489 208 A N 0.258 123.077 122.820 -0.002 0.000 2.030 208 A HA 0.143 4.463 4.320 0.000 0.000 0.215 208 A C 0.851 178.286 177.584 -0.248 0.000 1.164 208 A CA 0.368 52.419 52.037 0.024 0.000 0.697 208 A CB 0.233 19.365 19.000 0.220 0.000 0.827 208 A HN 0.246 nan 8.150 nan 0.000 0.457 209 L N 0.453 121.470 121.223 -0.344 0.000 2.334 209 L HA 0.323 4.664 4.340 0.000 0.000 0.277 209 L C 0.704 177.427 176.870 -0.245 0.000 1.075 209 L CA -0.523 54.019 54.840 -0.497 0.000 0.804 209 L CB 1.521 43.334 42.059 -0.410 0.000 1.174 209 L HN 0.178 nan 8.230 nan 0.000 0.438 210 S N 2.141 117.713 115.700 -0.214 0.000 2.549 210 S HA 0.177 4.647 4.470 0.000 0.000 0.286 210 S C 0.728 175.275 174.600 -0.089 0.000 1.314 210 S CA -0.355 57.779 58.200 -0.110 0.000 1.062 210 S CB 0.346 63.501 63.200 -0.074 0.000 0.865 210 S HN 0.548 nan 8.310 nan 0.000 0.498 211 L N 3.491 124.679 121.223 -0.057 0.000 2.667 211 L HA 0.265 4.605 4.340 0.000 0.000 0.232 211 L C 0.831 177.686 176.870 -0.025 0.000 1.138 211 L CA -0.342 54.476 54.840 -0.036 0.000 0.921 211 L CB -0.340 41.704 42.059 -0.025 0.000 1.180 211 L HN 0.559 nan 8.230 nan 0.000 0.487 212 N N 2.626 121.308 118.700 -0.030 0.000 2.438 212 N HA 0.035 4.775 4.740 0.000 0.000 0.267 212 N C -1.542 173.956 175.510 -0.020 0.000 1.222 212 N CA -1.339 51.696 53.050 -0.025 0.000 0.930 212 N CB 1.132 39.601 38.487 -0.029 0.000 1.083 212 N HN -0.011 nan 8.380 nan 0.000 0.476 213 P HA 0.043 nan 4.420 nan 0.000 0.249 213 P C -0.390 176.904 177.300 -0.010 0.000 1.229 213 P CA 0.172 63.268 63.100 -0.006 0.000 0.788 213 P CB 0.322 32.022 31.700 0.001 0.000 1.072 214 D N 1.379 121.765 120.400 -0.022 0.000 2.339 214 D HA 0.136 4.777 4.640 0.000 0.000 0.241 214 D C -1.628 174.648 176.300 -0.041 0.000 1.183 214 D CA -2.368 51.612 54.000 -0.033 0.000 0.859 214 D CB 1.275 42.046 40.800 -0.049 0.000 1.067 214 D HN -0.054 nan 8.370 nan 0.000 0.484 215 P HA -0.088 nan 4.420 nan 0.000 0.222 215 P C 0.806 178.092 177.300 -0.024 0.000 1.147 215 P CA 0.710 63.813 63.100 0.005 0.000 0.790 215 P CB 0.444 32.159 31.700 0.025 0.000 0.780 216 E N -1.250 118.884 120.200 -0.110 0.000 2.435 216 E HA -0.019 4.331 4.350 0.000 0.000 0.195 216 E C 1.390 177.583 176.600 -0.679 0.000 1.029 216 E CA 1.369 57.602 56.400 -0.278 0.000 0.865 216 E CB -0.349 29.261 29.700 -0.150 0.000 0.833 216 E HN 0.405 nan 8.360 nan 0.000 0.510 217 T N -4.592 109.727 114.554 -0.391 0.000 3.080 217 T HA 0.403 4.753 4.350 0.000 0.000 0.280 217 T C 1.809 176.432 174.700 -0.128 0.000 0.926 217 T CA 0.372 62.280 62.100 -0.320 0.000 0.883 217 T CB 0.276 69.040 68.868 -0.174 0.000 1.194 217 T HN 0.016 nan 8.240 nan 0.000 0.541 218 A N 1.002 123.780 122.820 -0.070 0.000 1.851 218 A HA 0.102 4.422 4.320 0.000 0.000 0.216 218 A C 1.576 179.178 177.584 0.030 0.000 1.195 218 A CA 1.134 53.163 52.037 -0.014 0.000 0.622 218 A CB -1.135 17.862 19.000 -0.005 0.000 0.831 218 A HN 0.698 nan 8.150 nan 0.000 0.444 219 C N 1.938 121.298 119.300 0.101 0.000 2.281 219 C HA 0.622 5.082 4.460 0.000 0.000 0.336 219 C C 0.441 175.540 174.990 0.181 0.000 1.217 219 C CA -0.733 58.354 59.018 0.115 0.000 1.730 219 C CB -1.323 26.481 27.740 0.108 0.000 2.338 219 C HN 0.483 nan 8.230 nan 0.000 0.521 220 R N 4.560 125.108 120.500 0.080 0.000 2.718 220 R HA 0.321 4.661 4.340 0.000 0.000 0.266 220 R C -3.179 173.110 176.300 -0.019 0.000 1.776 220 R CA -1.474 54.675 56.100 0.081 0.000 1.567 220 R CB 0.268 30.620 30.300 0.086 0.000 1.336 220 R HN 0.345 nan 8.270 nan 0.000 0.619 221 P HA 0.043 nan 4.420 nan 0.000 0.264 221 P C -0.365 176.804 177.300 -0.219 0.000 1.193 221 P CA 0.186 63.109 63.100 -0.294 0.000 0.763 221 P CB 0.042 31.559 31.700 -0.304 0.000 0.810 222 F N -1.059 118.754 119.950 -0.229 0.000 2.656 222 F HA -0.229 4.298 4.527 0.000 0.000 0.381 222 F C 0.824 176.514 175.800 -0.183 0.000 0.603 222 F CA 0.782 58.568 58.000 -0.355 0.000 1.335 222 F CB -1.887 36.573 39.000 -0.901 0.000 1.836 222 F HN 0.316 nan 8.300 nan 0.000 0.290 223 D N 1.334 121.743 120.400 0.015 0.000 2.304 223 D HA 0.116 4.756 4.640 0.000 0.000 0.247 223 D C 1.267 177.580 176.300 0.023 0.000 1.089 223 D CA -0.067 53.956 54.000 0.038 0.000 0.910 223 D CB 1.294 42.117 40.800 0.037 0.000 1.199 223 D HN 0.306 nan 8.370 nan 0.000 0.426 224 K N 1.688 122.110 120.400 0.036 0.000 2.147 224 K HA -0.133 4.187 4.320 0.000 0.000 0.205 224 K C 0.499 177.108 176.600 0.015 0.000 1.049 224 K CA 1.165 57.470 56.287 0.030 0.000 0.936 224 K CB 0.261 32.783 32.500 0.036 0.000 0.722 224 K HN 0.369 nan 8.250 nan 0.000 0.446 225 D N 1.004 121.410 120.400 0.010 0.000 2.340 225 D HA -0.030 4.610 4.640 0.000 0.000 0.217 225 D C -0.170 176.125 176.300 -0.009 0.000 1.081 225 D CA 0.084 54.085 54.000 0.001 0.000 0.842 225 D CB 0.062 40.862 40.800 -0.000 0.000 0.934 225 D HN 0.339 nan 8.370 nan 0.000 0.511 226 R N 1.656 122.146 120.500 -0.016 0.000 2.585 226 R HA 0.057 4.397 4.340 0.000 0.000 0.275 226 R C -0.268 176.015 176.300 -0.028 0.000 1.018 226 R CA 0.353 56.435 56.100 -0.029 0.000 1.072 226 R CB 0.222 30.486 30.300 -0.060 0.000 0.953 226 R HN -0.189 nan 8.270 nan 0.000 0.419 227 D N 0.932 121.316 120.400 -0.028 0.000 2.673 227 D HA 0.255 4.895 4.640 0.000 0.000 0.278 227 D C 0.164 176.443 176.300 -0.035 0.000 1.393 227 D CA -0.064 53.917 54.000 -0.031 0.000 0.805 227 D CB 0.761 41.543 40.800 -0.030 0.000 1.110 227 D HN 0.898 nan 8.370 nan 0.000 0.476 228 G N 0.117 108.905 108.800 -0.020 0.000 2.326 228 G HA2 0.302 4.262 3.960 0.000 0.000 0.413 228 G HA3 0.302 4.262 3.960 0.000 0.000 0.413 228 G C -0.803 174.107 174.900 0.018 0.000 1.444 228 G CA -0.800 44.293 45.100 -0.012 0.000 1.002 228 G HN 0.306 nan 8.290 nan 0.000 0.649 229 F N -0.190 119.767 119.950 0.011 0.000 2.380 229 F HA 0.859 5.386 4.527 0.000 0.000 0.325 229 F C -0.126 175.668 175.800 -0.009 0.000 1.136 229 F CA -1.502 56.501 58.000 0.006 0.000 1.171 229 F CB 0.688 39.734 39.000 0.077 0.000 1.230 229 F HN 0.325 nan 8.300 nan 0.000 0.554 230 I N 3.898 124.612 120.570 0.241 0.000 2.378 230 I HA 0.324 4.494 4.170 0.000 0.000 0.291 230 I C -0.153 176.123 176.117 0.265 0.000 0.992 230 I CA -0.878 60.485 61.300 0.104 0.000 1.154 230 I CB 1.387 39.432 38.000 0.076 0.000 1.315 230 I HN 0.707 nan 8.210 nan 0.000 0.448 231 I N 5.439 126.094 120.570 0.141 0.000 2.648 231 I HA 0.456 4.626 4.170 0.000 0.000 0.284 231 I C 0.608 176.778 176.117 0.088 0.000 1.153 231 I CA 0.719 62.113 61.300 0.156 0.000 1.426 231 I CB 0.280 38.309 38.000 0.048 0.000 1.381 231 I HN 0.720 nan 8.210 nan 0.000 0.571 232 G N 5.862 114.705 108.800 0.072 0.000 2.818 232 G HA2 0.641 4.601 3.960 0.000 0.000 0.286 232 G HA3 0.641 4.601 3.960 0.000 0.000 0.286 232 G C -1.686 173.237 174.900 0.037 0.000 1.364 232 G CA -0.559 44.571 45.100 0.050 0.000 0.938 232 G HN 0.680 nan 8.290 nan 0.000 0.490 233 E N -1.761 118.453 120.200 0.023 0.000 2.416 233 E HA 0.799 5.149 4.350 0.000 0.000 0.273 233 E C -0.047 176.510 176.600 -0.071 0.000 0.935 233 E CA -0.681 55.745 56.400 0.042 0.000 0.784 233 E CB 2.264 32.042 29.700 0.130 0.000 1.301 233 E HN 1.630 nan 8.360 nan 0.000 0.454 234 G N -0.253 108.510 108.800 -0.063 0.000 2.332 234 G HA2 0.484 4.445 3.960 0.000 0.000 0.265 234 G HA3 0.484 4.445 3.960 0.000 0.000 0.265 234 G C -1.626 173.240 174.900 -0.056 0.000 1.329 234 G CA -0.251 44.685 45.100 -0.272 0.000 0.949 234 G HN 1.188 nan 8.290 nan 0.000 0.476 235 A N -1.537 121.213 122.820 -0.117 0.000 2.589 235 A HA 0.980 5.300 4.320 0.000 0.000 0.296 235 A C -0.289 177.235 177.584 -0.100 0.000 1.062 235 A CA 0.506 52.518 52.037 -0.042 0.000 0.686 235 A CB 1.514 20.528 19.000 0.023 0.000 1.282 235 A HN 2.452 nan 8.150 nan 0.000 0.404 236 G N 0.985 109.730 108.800 -0.092 0.000 2.707 236 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 236 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 236 G C -1.201 173.638 174.900 -0.103 0.000 1.442 236 G CA -0.296 44.723 45.100 -0.135 0.000 1.009 236 G HN 0.518 nan 8.290 nan 0.000 0.515 237 I N 2.313 122.819 120.570 -0.106 0.000 2.545 237 I HA 0.536 4.706 4.170 0.000 0.000 0.292 237 I C 0.211 176.255 176.117 -0.121 0.000 1.040 237 I CA -1.050 60.198 61.300 -0.086 0.000 1.068 237 I CB 1.661 39.624 38.000 -0.062 0.000 1.251 237 I HN 0.411 nan 8.210 nan 0.000 0.424 238 V N 3.732 123.581 119.914 -0.107 0.000 2.960 238 V HA 0.635 4.755 4.120 0.000 0.000 0.315 238 V C -0.461 175.587 176.094 -0.077 0.000 1.087 238 V CA -0.808 61.419 62.300 -0.123 0.000 0.982 238 V CB 2.768 34.508 31.823 -0.137 0.000 1.039 238 V HN 0.381 nan 8.190 nan 0.000 0.437 239 I N 3.928 124.459 120.570 -0.066 0.000 2.297 239 I HA 0.427 4.597 4.170 0.000 0.000 0.291 239 I C 0.017 176.139 176.117 0.008 0.000 1.033 239 I CA -0.367 60.916 61.300 -0.029 0.000 1.253 239 I CB 0.716 38.705 38.000 -0.018 0.000 1.396 239 I HN 0.563 nan 8.210 nan 0.000 0.476 240 L N 5.972 127.207 121.223 0.019 0.000 2.357 240 L HA 0.526 4.866 4.340 0.000 0.000 0.273 240 L C 0.204 177.106 176.870 0.053 0.000 1.080 240 L CA -0.369 54.499 54.840 0.048 0.000 0.803 240 L CB 1.375 43.469 42.059 0.058 0.000 1.174 240 L HN 0.591 nan 8.230 nan 0.000 0.443 241 E N 1.614 121.862 120.200 0.079 0.000 2.335 241 E HA 0.115 4.465 4.350 0.000 0.000 0.280 241 E C -1.206 175.466 176.600 0.120 0.000 0.918 241 E CA -0.686 55.760 56.400 0.076 0.000 0.765 241 E CB 1.924 31.692 29.700 0.114 0.000 1.218 241 E HN 0.469 nan 8.360 nan 0.000 0.425 242 E N 3.262 123.515 120.200 0.088 0.000 2.452 242 E HA -0.112 4.238 4.350 0.000 0.000 0.261 242 E C -0.028 176.717 176.600 0.242 0.000 0.987 242 E CA 0.277 56.764 56.400 0.145 0.000 0.926 242 E CB 0.478 30.234 29.700 0.094 0.000 0.934 242 E HN 0.629 nan 8.360 nan 0.000 0.452 243 Y N 5.070 125.425 120.300 0.092 0.000 2.097 243 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 243 Y C 1.758 177.709 175.900 0.085 0.000 1.152 243 Y CA 2.019 60.169 58.100 0.084 0.000 1.136 243 Y CB 0.093 38.594 38.460 0.068 0.000 0.975 243 Y HN 0.575 nan 8.280 nan 0.000 0.498 244 E N -0.850 119.356 120.200 0.011 0.000 2.077 244 E HA -0.258 4.093 4.350 0.000 0.000 0.193 244 E C 2.337 178.924 176.600 -0.022 0.000 0.989 244 E CA 1.472 57.807 56.400 -0.107 0.000 0.800 244 E CB -0.864 28.816 29.700 -0.033 0.000 0.746 244 E HN 0.637 nan 8.360 nan 0.000 0.452 245 H N 0.663 119.726 119.070 -0.011 0.000 2.352 245 H HA -0.059 4.497 4.556 0.000 0.000 0.299 245 H C 1.853 177.184 175.328 0.006 0.000 1.097 245 H CA 1.801 57.853 56.048 0.005 0.000 1.311 245 H CB 0.164 29.946 29.762 0.033 0.000 1.377 245 H HN 0.127 nan 8.280 nan 0.000 0.504 246 A N 1.355 124.287 122.820 0.187 0.000 1.877 246 A HA -0.150 4.170 4.320 0.000 0.000 0.216 246 A C 2.523 180.115 177.584 0.013 0.000 1.186 246 A CA 1.607 53.725 52.037 0.135 0.000 0.620 246 A CB -0.370 18.754 19.000 0.206 0.000 0.822 246 A HN 0.413 nan 8.150 nan 0.000 0.443 247 K N -0.354 120.005 120.400 -0.068 0.000 2.097 247 K HA -0.064 4.257 4.320 0.000 0.000 0.206 247 K C 2.266 178.800 176.600 -0.109 0.000 1.049 247 K CA 1.050 57.261 56.287 -0.128 0.000 0.933 247 K CB -0.323 32.001 32.500 -0.293 0.000 0.717 247 K HN 0.446 nan 8.250 nan 0.000 0.442 248 A N 2.137 124.882 122.820 -0.125 0.000 1.972 248 A HA -0.198 4.122 4.320 0.000 0.000 0.219 248 A C 1.983 179.498 177.584 -0.115 0.000 1.169 248 A CA 1.601 53.564 52.037 -0.123 0.000 0.635 248 A CB -0.449 18.462 19.000 -0.148 0.000 0.810 248 A HN 0.421 nan 8.150 nan 0.000 0.446 249 R N -1.515 118.910 120.500 -0.125 0.000 2.334 249 R HA 0.341 4.681 4.340 0.000 0.000 0.216 249 R C 1.023 177.294 176.300 -0.049 0.000 0.905 249 R CA 0.733 56.778 56.100 -0.093 0.000 1.064 249 R CB -0.494 29.740 30.300 -0.110 0.000 1.046 249 R HN 0.782 nan 8.270 nan 0.000 0.508 250 G N 0.867 109.641 108.800 -0.043 0.000 2.198 250 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 250 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 250 G C 0.286 175.180 174.900 -0.010 0.000 1.042 250 G CA 0.079 45.163 45.100 -0.025 0.000 0.791 250 G HN 0.706 nan 8.290 nan 0.000 0.502 251 A N -0.281 122.543 122.820 0.006 0.000 2.520 251 A HA 0.502 4.822 4.320 0.000 0.000 0.235 251 A C 0.898 178.486 177.584 0.006 0.000 1.065 251 A CA 0.902 52.953 52.037 0.023 0.000 0.764 251 A CB 0.321 19.359 19.000 0.064 0.000 1.002 251 A HN 0.731 nan 8.150 nan 0.000 0.502 252 K N 1.550 121.936 120.400 -0.024 0.000 2.401 252 K HA 0.339 4.659 4.320 0.000 0.000 0.278 252 K C -0.944 175.599 176.600 -0.096 0.000 1.018 252 K CA 0.211 56.440 56.287 -0.097 0.000 0.981 252 K CB 0.125 32.517 32.500 -0.180 0.000 0.933 252 K HN 0.597 nan 8.250 nan 0.000 0.477 253 I N 5.554 126.061 120.570 -0.105 0.000 2.382 253 I HA 0.090 4.260 4.170 0.000 0.000 0.286 253 I C 0.060 176.108 176.117 -0.114 0.000 1.002 253 I CA -0.670 60.611 61.300 -0.031 0.000 1.135 253 I CB 1.187 39.222 38.000 0.059 0.000 1.288 253 I HN 0.764 nan 8.210 nan 0.000 0.448 254 Y N 5.014 125.298 120.300 -0.027 0.000 2.184 254 Y HA 0.189 4.739 4.550 0.000 0.000 0.290 254 Y C 1.281 177.139 175.900 -0.069 0.000 1.129 254 Y CA 1.067 59.127 58.100 -0.067 0.000 1.144 254 Y CB 0.162 38.553 38.460 -0.114 0.000 0.995 254 Y HN 0.686 nan 8.280 nan 0.000 0.513 255 A N -0.889 121.996 122.820 0.109 0.000 2.515 255 A HA 0.370 4.690 4.320 0.000 0.000 0.292 255 A C -1.513 176.101 177.584 0.051 0.000 1.065 255 A CA -0.857 51.215 52.037 0.058 0.000 0.641 255 A CB 0.496 19.531 19.000 0.058 0.000 1.306 255 A HN 0.051 nan 8.150 nan 0.000 0.441 256 E N 0.235 120.442 120.200 0.011 0.000 2.216 256 E HA 0.555 4.905 4.350 0.000 0.000 0.279 256 E C -0.977 175.605 176.600 -0.031 0.000 0.997 256 E CA -0.528 55.840 56.400 -0.054 0.000 0.817 256 E CB 1.105 30.717 29.700 -0.145 0.000 1.096 256 E HN 0.611 nan 8.360 nan 0.000 0.393 257 I N 5.564 126.037 120.570 -0.161 0.000 2.342 257 I HA 0.082 4.252 4.170 0.000 0.000 0.291 257 I C 0.345 176.034 176.117 -0.712 0.000 1.010 257 I CA -0.228 60.736 61.300 -0.560 0.000 1.308 257 I CB 0.870 38.410 38.000 -0.766 0.000 1.400 257 I HN 0.567 nan 8.210 nan 0.000 0.488 258 V N 3.726 123.272 119.914 -0.613 0.000 3.485 258 V HA 0.612 4.733 4.120 0.000 0.000 0.280 258 V C 0.465 176.482 176.094 -0.129 0.000 1.495 258 V CA 0.391 62.525 62.300 -0.277 0.000 1.018 258 V CB -0.007 31.739 31.823 -0.129 0.000 0.818 258 V HN 0.759 nan 8.190 nan 0.000 0.436 259 G N -0.421 108.220 108.800 -0.265 0.000 2.719 259 G HA2 0.566 4.526 3.960 0.000 0.000 0.298 259 G HA3 0.566 4.526 3.960 0.000 0.000 0.298 259 G C -2.441 172.492 174.900 0.056 0.000 1.411 259 G CA -0.631 44.467 45.100 -0.003 0.000 0.991 259 G HN 0.277 nan 8.290 nan 0.000 0.509 260 Y N 1.114 121.450 120.300 0.059 0.000 2.361 260 Y HA 0.704 5.254 4.550 0.000 0.000 0.328 260 Y C -0.178 175.728 175.900 0.010 0.000 1.044 260 Y CA -1.415 56.704 58.100 0.031 0.000 1.085 260 Y CB 1.874 40.425 38.460 0.152 0.000 1.194 260 Y HN 0.853 nan 8.280 nan 0.000 0.438 261 G N 2.995 111.772 108.800 -0.039 0.000 2.495 261 G HA2 0.805 4.765 3.960 0.000 0.000 0.318 261 G HA3 0.805 4.765 3.960 0.000 0.000 0.318 261 G C -1.849 172.908 174.900 -0.240 0.000 1.257 261 G CA -0.581 44.402 45.100 -0.194 0.000 0.962 261 G HN 1.075 nan 8.290 nan 0.000 0.483 262 A N 1.223 123.871 122.820 -0.286 0.000 2.465 262 A HA 0.919 5.239 4.320 0.000 0.000 0.292 262 A C -0.149 177.380 177.584 -0.092 0.000 1.041 262 A CA -0.094 51.846 52.037 -0.161 0.000 0.718 262 A CB 1.604 20.452 19.000 -0.253 0.000 1.266 262 A HN 1.716 nan 8.150 nan 0.000 0.403 263 T N -0.909 113.636 114.554 -0.015 0.000 2.812 263 T HA 0.871 5.221 4.350 0.000 0.000 0.294 263 T C 0.013 174.725 174.700 0.022 0.000 1.159 263 T CA -0.241 61.850 62.100 -0.014 0.000 1.008 263 T CB 1.619 70.466 68.868 -0.035 0.000 1.289 263 T HN 1.768 nan 8.240 nan 0.000 0.514 264 G N -0.252 108.553 108.800 0.008 0.000 2.495 264 G HA2 0.524 4.484 3.960 0.000 0.000 0.318 264 G HA3 0.524 4.484 3.960 0.000 0.000 0.318 264 G C -0.153 174.746 174.900 -0.002 0.000 1.257 264 G CA -0.708 44.400 45.100 0.014 0.000 0.962 264 G HN 0.645 nan 8.290 nan 0.000 0.483 265 D N 1.611 122.015 120.400 0.008 0.000 2.144 265 D HA 0.020 4.661 4.640 0.000 0.000 0.200 265 D C 2.197 178.536 176.300 0.065 0.000 0.978 265 D CA 1.573 55.589 54.000 0.026 0.000 0.833 265 D CB -0.038 40.809 40.800 0.079 0.000 0.961 265 D HN 0.885 nan 8.370 nan 0.000 0.470 266 A N -0.639 122.215 122.820 0.057 0.000 2.704 266 A HA -0.293 4.027 4.320 0.000 0.000 0.299 266 A C 0.730 178.389 177.584 0.125 0.000 1.507 266 A CA 1.503 53.575 52.037 0.058 0.000 0.776 266 A CB -2.301 16.720 19.000 0.034 0.000 1.027 266 A HN 0.507 nan 8.150 nan 0.000 0.475 267 Y N -0.970 119.343 120.300 0.022 0.000 2.740 267 Y HA 0.432 4.982 4.550 0.000 0.000 0.257 267 Y C 0.895 176.881 175.900 0.143 0.000 1.064 267 Y CA 1.369 59.507 58.100 0.062 0.000 1.351 267 Y CB 0.545 39.038 38.460 0.055 0.000 1.439 267 Y HN 0.693 nan 8.280 nan 0.000 0.488 268 H N 0.109 119.140 119.070 -0.066 0.000 3.064 268 H HA 0.254 4.810 4.556 0.000 0.000 0.352 268 H C 0.702 176.046 175.328 0.027 0.000 1.260 268 H CA 0.184 56.147 56.048 -0.142 0.000 1.160 268 H CB 1.887 31.517 29.762 -0.220 0.000 1.879 268 H HN 0.331 nan 8.280 nan 0.000 0.544 269 I N 0.274 120.621 120.570 -0.373 0.000 2.676 269 I HA -0.048 4.122 4.170 0.000 0.000 0.259 269 I C 1.173 177.355 176.117 0.108 0.000 1.194 269 I CA 1.805 63.026 61.300 -0.132 0.000 1.473 269 I CB -0.127 37.748 38.000 -0.209 0.000 1.096 269 I HN 0.489 nan 8.210 nan 0.000 0.443 270 T N -1.974 112.784 114.554 0.341 0.000 3.010 270 T HA 0.505 4.855 4.350 0.000 0.000 0.252 270 T C 0.886 175.940 174.700 0.590 0.000 0.963 270 T CA 0.288 62.652 62.100 0.439 0.000 0.952 270 T CB -0.207 68.796 68.868 0.224 0.000 1.182 270 T HN 0.305 nan 8.240 nan 0.000 0.495 271 A N 4.114 127.308 122.820 0.623 0.000 2.363 271 A HA 0.684 5.004 4.320 0.000 0.000 0.270 271 A C -2.423 175.496 177.584 0.557 0.000 1.121 271 A CA -1.630 50.690 52.037 0.470 0.000 0.800 271 A CB 0.112 19.234 19.000 0.203 0.000 1.052 271 A HN 0.341 nan 8.150 nan 0.000 0.493 272 P HA 0.322 nan 4.420 nan 0.000 0.274 272 P C -0.187 177.211 177.300 0.162 0.000 1.237 272 P CA -0.109 63.212 63.100 0.368 0.000 0.793 272 P CB 0.851 32.791 31.700 0.400 0.000 0.977 273 A N 3.472 126.198 122.820 -0.156 0.000 2.477 273 A HA 0.362 4.682 4.320 0.000 0.000 0.246 273 A C -2.057 174.942 177.584 -0.974 0.000 1.078 273 A CA -1.229 50.377 52.037 -0.719 0.000 0.770 273 A CB -1.467 17.266 19.000 -0.446 0.000 1.011 273 A HN 0.400 nan 8.150 nan 0.000 0.494 274 P HA -0.018 nan 4.420 nan 0.000 0.263 274 P C 0.078 176.746 177.300 -1.053 0.000 1.175 274 P CA 0.697 63.060 63.100 -1.228 0.000 0.761 274 P CB 0.201 31.516 31.700 -0.641 0.000 0.794 275 N N 1.676 119.672 118.700 -1.173 0.000 2.909 275 N HA -0.180 4.560 4.740 0.000 0.000 0.242 275 N C 0.833 176.121 175.510 -0.370 0.000 0.975 275 N CA 1.655 54.408 53.050 -0.496 0.000 0.921 275 N CB -1.978 36.326 38.487 -0.305 0.000 1.112 275 N HN 0.841 nan 8.380 nan 0.000 0.581 276 G N 0.688 109.190 108.800 -0.496 0.000 2.249 276 G HA2 -0.388 3.572 3.960 0.000 0.000 0.273 276 G HA3 -0.388 3.572 3.960 0.000 0.000 0.273 276 G C 0.715 175.436 174.900 -0.299 0.000 1.036 276 G CA 1.004 45.920 45.100 -0.305 0.000 0.824 276 G HN 0.567 nan 8.290 nan 0.000 0.504 277 E N 0.221 120.235 120.200 -0.310 0.000 2.086 277 E HA -0.173 4.177 4.350 0.000 0.000 0.200 277 E C 2.565 179.042 176.600 -0.204 0.000 1.012 277 E CA 2.434 58.695 56.400 -0.232 0.000 0.812 277 E CB -0.845 28.719 29.700 -0.226 0.000 0.743 277 E HN 0.665 nan 8.360 nan 0.000 0.453 278 G N 0.379 109.050 108.800 -0.215 0.000 2.403 278 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 278 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 278 G C 1.752 176.509 174.900 -0.238 0.000 1.154 278 G CA 1.191 46.186 45.100 -0.175 0.000 0.784 278 G HN 0.438 nan 8.290 nan 0.000 0.538 279 A N 1.298 123.856 122.820 -0.436 0.000 1.933 279 A HA 0.236 4.556 4.320 0.000 0.000 0.218 279 A C 2.797 180.137 177.584 -0.407 0.000 1.175 279 A CA 2.241 53.783 52.037 -0.825 0.000 0.628 279 A CB -0.762 17.256 19.000 -1.637 0.000 0.814 279 A HN 0.728 nan 8.150 nan 0.000 0.444 280 A N -0.093 122.564 122.820 -0.271 0.000 1.877 280 A HA -0.183 4.137 4.320 0.000 0.000 0.216 280 A C 2.245 179.763 177.584 -0.110 0.000 1.186 280 A CA 1.576 53.529 52.037 -0.141 0.000 0.620 280 A CB -0.490 18.434 19.000 -0.126 0.000 0.822 280 A HN 0.557 nan 8.150 nan 0.000 0.443 281 R N -0.139 120.291 120.500 -0.118 0.000 2.096 281 R HA 0.057 4.397 4.340 0.000 0.000 0.235 281 R C 1.460 177.721 176.300 -0.064 0.000 1.127 281 R CA 0.543 56.589 56.100 -0.090 0.000 0.968 281 R CB -0.617 29.630 30.300 -0.088 0.000 0.861 281 R HN 0.537 nan 8.270 nan 0.000 0.440 287 I N -1.297 119.266 120.570 -0.011 0.000 2.315 287 I HA -0.060 4.110 4.170 0.000 0.000 0.248 287 I C 1.494 177.595 176.117 -0.027 0.000 1.117 287 I CA 2.028 63.318 61.300 -0.016 0.000 1.404 287 I CB -0.498 37.486 38.000 -0.027 0.000 1.071 287 I HN 0.102 nan 8.210 nan 0.000 0.419 288 D N 1.631 122.007 120.400 -0.040 0.000 2.123 288 D HA -0.232 4.408 4.640 0.000 0.000 0.196 288 D C 1.841 178.130 176.300 -0.017 0.000 0.992 288 D CA 1.894 55.872 54.000 -0.036 0.000 0.833 288 D CB -0.413 40.359 40.800 -0.047 0.000 0.954 288 D HN 0.473 nan 8.370 nan 0.000 0.455 289 D N 0.258 120.654 120.400 -0.006 0.000 2.149 289 D HA -0.105 4.535 4.640 0.000 0.000 0.198 289 D C 1.678 178.003 176.300 0.042 0.000 0.990 289 D CA 1.452 55.467 54.000 0.024 0.000 0.839 289 D CB -0.129 40.706 40.800 0.057 0.000 0.948 289 D HN 0.116 nan 8.370 nan 0.000 0.460 290 A N -0.885 121.949 122.820 0.024 0.000 2.206 290 A HA 0.391 4.711 4.320 0.000 0.000 0.211 290 A C 1.790 179.377 177.584 0.005 0.000 1.158 290 A CA 1.062 53.107 52.037 0.013 0.000 0.761 290 A CB -0.588 18.403 19.000 -0.014 0.000 0.801 290 A HN 0.474 nan 8.150 nan 0.000 0.473 291 G N -0.999 107.801 108.800 -0.000 0.000 2.198 291 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 291 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 291 G C -0.072 174.821 174.900 -0.011 0.000 1.025 291 G CA 0.599 45.695 45.100 -0.006 0.000 0.769 291 G HN 0.491 nan 8.290 nan 0.000 0.507 292 L N 0.647 121.862 121.223 -0.014 0.000 2.334 292 L HA 0.668 5.008 4.340 0.000 0.000 0.273 292 L C 1.168 178.021 176.870 -0.029 0.000 1.013 292 L CA -0.622 54.210 54.840 -0.014 0.000 0.816 292 L CB 1.884 43.944 42.059 0.001 0.000 1.278 292 L HN 0.315 nan 8.230 nan 0.000 0.431 293 T N -1.775 112.758 114.554 -0.036 0.000 2.849 293 T HA 0.268 4.618 4.350 0.000 0.000 0.284 293 T C -2.015 172.650 174.700 -0.058 0.000 1.004 293 T CA -1.677 60.389 62.100 -0.057 0.000 1.021 293 T CB 1.293 70.126 68.868 -0.058 0.000 1.013 293 T HN 0.325 nan 8.240 nan 0.000 0.527 294 P HA -0.119 nan 4.420 nan 0.000 0.216 294 P C 1.411 178.732 177.300 0.035 0.000 1.150 294 P CA 1.129 64.206 63.100 -0.037 0.000 0.837 294 P CB -0.111 31.466 31.700 -0.205 0.000 0.786 295 D N -0.529 119.724 120.400 -0.244 0.000 2.354 295 D HA -0.186 4.454 4.640 0.000 0.000 0.216 295 D C 1.137 177.153 176.300 -0.473 0.000 0.970 295 D CA 0.872 54.414 54.000 -0.763 0.000 0.905 295 D CB -0.229 40.329 40.800 -0.403 0.000 0.903 295 D HN 0.134 nan 8.370 nan 0.000 0.508 296 K N 0.685 120.999 120.400 -0.143 0.000 2.296 296 K HA 0.076 4.396 4.320 0.000 0.000 0.200 296 K C 0.760 177.399 176.600 0.064 0.000 1.048 296 K CA -0.034 56.238 56.287 -0.025 0.000 0.966 296 K CB 0.067 32.567 32.500 0.001 0.000 0.754 296 K HN 0.146 nan 8.250 nan 0.000 0.466 297 V N 3.522 123.523 119.914 0.145 0.000 2.521 297 V HA -0.034 4.086 4.120 0.000 0.000 0.286 297 V C 1.002 177.215 176.094 0.199 0.000 1.034 297 V CA 0.354 62.766 62.300 0.186 0.000 1.045 297 V CB 0.894 32.864 31.823 0.246 0.000 0.974 297 V HN 0.176 nan 8.190 nan 0.000 0.480 298 D N 2.452 122.938 120.400 0.143 0.000 2.324 298 D HA 0.068 4.708 4.640 0.000 0.000 0.212 298 D C -0.095 176.289 176.300 0.140 0.000 0.984 298 D CA 0.997 55.077 54.000 0.133 0.000 0.885 298 D CB 0.664 41.536 40.800 0.120 0.000 0.996 298 D HN 0.555 nan 8.370 nan 0.000 0.505 299 Y N 0.681 120.972 120.300 -0.015 0.000 2.479 299 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 299 Y C -1.812 174.078 175.900 -0.017 0.000 1.055 299 Y CA -1.081 57.003 58.100 -0.027 0.000 1.023 299 Y CB 1.145 39.609 38.460 0.007 0.000 1.287 299 Y HN -0.292 nan 8.280 nan 0.000 0.447 300 I N 6.224 126.389 120.570 -0.675 0.000 2.389 300 I HA 0.269 4.439 4.170 0.000 0.000 0.288 300 I C -0.498 175.052 176.117 -0.945 0.000 0.999 300 I CA -0.825 60.101 61.300 -0.624 0.000 1.129 300 I CB 1.499 39.323 38.000 -0.294 0.000 1.288 300 I HN 0.620 nan 8.210 nan 0.000 0.444 301 N N 6.188 124.445 118.700 -0.739 0.000 2.437 301 N HA 0.338 5.078 4.740 0.000 0.000 0.243 301 N C -0.376 175.062 175.510 -0.120 0.000 1.041 301 N CA -0.159 52.684 53.050 -0.345 0.000 0.940 301 N CB 1.355 39.794 38.487 -0.080 0.000 1.133 301 N HN 0.732 nan 8.380 nan 0.000 0.506 302 A N 3.042 125.862 122.820 -0.002 0.000 2.366 302 A HA 0.052 4.372 4.320 0.000 0.000 0.249 302 A C 1.399 179.009 177.584 0.043 0.000 1.084 302 A CA -0.284 51.811 52.037 0.098 0.000 0.794 302 A CB 0.126 19.329 19.000 0.338 0.000 1.034 302 A HN 0.924 nan 8.150 nan 0.000 0.491 303 H N 1.328 120.318 119.070 -0.133 0.000 2.321 303 H HA -0.080 4.476 4.556 0.000 0.000 0.300 303 H C 1.573 176.771 175.328 -0.216 0.000 1.087 303 H CA 1.271 57.168 56.048 -0.252 0.000 1.319 303 H CB -0.120 29.459 29.762 -0.305 0.000 1.379 303 H HN 1.175 nan 8.280 nan 0.000 0.501 304 G N 0.824 109.507 108.800 -0.194 0.000 2.395 304 G HA2 -0.352 3.608 3.960 0.000 0.000 0.300 304 G HA3 -0.352 3.608 3.960 0.000 0.000 0.300 304 G C 1.066 175.672 174.900 -0.490 0.000 0.998 304 G CA 0.962 45.839 45.100 -0.372 0.000 1.046 304 G HN 0.680 nan 8.290 nan 0.000 0.513 305 T N -3.468 110.731 114.554 -0.590 0.000 2.929 305 T HA 0.158 4.508 4.350 0.000 0.000 0.271 305 T C 1.648 176.216 174.700 -0.220 0.000 1.085 305 T CA 1.347 63.147 62.100 -0.500 0.000 1.125 305 T CB 0.027 68.594 68.868 -0.501 0.000 0.874 305 T HN 1.823 nan 8.240 nan 0.000 0.494 306 S N 0.704 116.239 115.700 -0.274 0.000 3.450 306 S HA -0.164 4.306 4.470 0.000 0.000 0.288 306 S C 0.365 174.917 174.600 -0.079 0.000 1.256 306 S CA 0.816 58.908 58.200 -0.180 0.000 0.910 306 S CB -2.316 60.831 63.200 -0.089 0.000 1.090 306 S HN 1.290 nan 8.310 nan 0.000 0.630 307 T N -1.075 113.447 114.554 -0.054 0.000 2.922 307 T HA 0.625 4.976 4.350 0.000 0.000 0.285 307 T C -1.377 173.300 174.700 -0.038 0.000 1.005 307 T CA -1.282 60.822 62.100 0.008 0.000 1.061 307 T CB 1.390 70.321 68.868 0.104 0.000 1.007 307 T HN -0.032 nan 8.240 nan 0.000 0.502 308 P HA -0.057 nan 4.420 nan 0.000 0.215 308 P C 0.997 178.310 177.300 0.021 0.000 1.157 308 P CA 0.947 64.043 63.100 -0.007 0.000 0.863 308 P CB -0.112 31.591 31.700 0.004 0.000 0.787 309 Y N -0.080 120.075 120.300 -0.242 0.000 2.200 309 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 309 Y C 2.430 178.025 175.900 -0.507 0.000 1.137 309 Y CA 0.480 58.256 58.100 -0.540 0.000 1.163 309 Y CB -1.589 36.647 38.460 -0.374 0.000 0.988 309 Y HN 0.044 nan 8.280 nan 0.000 0.518 310 N N 0.352 119.045 118.700 -0.012 0.000 2.058 310 N HA -0.175 4.565 4.740 0.000 0.000 0.191 310 N C 1.036 176.554 175.510 0.013 0.000 1.037 310 N CA 1.812 54.895 53.050 0.054 0.000 0.848 310 N CB -0.102 38.432 38.487 0.078 0.000 1.021 310 N HN 0.243 nan 8.380 nan 0.000 0.422 311 D N 0.578 120.908 120.400 -0.117 0.000 2.144 311 D HA -0.136 4.504 4.640 0.000 0.000 0.200 311 D C 1.753 178.095 176.300 0.070 0.000 0.978 311 D CA 0.726 54.607 54.000 -0.198 0.000 0.833 311 D CB -0.310 40.163 40.800 -0.545 0.000 0.961 311 D HN 0.569 nan 8.370 nan 0.000 0.470 312 E N -0.517 119.688 120.200 0.009 0.000 2.046 312 E HA -0.186 4.164 4.350 0.000 0.000 0.190 312 E C 1.653 178.354 176.600 0.169 0.000 0.982 312 E CA 0.712 57.154 56.400 0.070 0.000 0.800 312 E CB -0.045 29.638 29.700 -0.028 0.000 0.756 312 E HN 0.188 nan 8.360 nan 0.000 0.449 313 Y N 1.188 121.504 120.300 0.028 0.000 2.224 313 Y HA -0.125 4.425 4.550 0.000 0.000 0.289 313 Y C 2.293 178.205 175.900 0.020 0.000 1.146 313 Y CA 1.338 59.424 58.100 -0.024 0.000 1.182 313 Y CB -0.832 37.581 38.460 -0.079 0.000 0.983 313 Y HN 0.271 nan 8.280 nan 0.000 0.524 314 E N -0.369 119.992 120.200 0.268 0.000 2.072 314 E HA -0.165 4.185 4.350 0.000 0.000 0.191 314 E C 1.888 178.665 176.600 0.295 0.000 0.985 314 E CA 1.801 58.378 56.400 0.296 0.000 0.801 314 E CB 0.011 29.972 29.700 0.435 0.000 0.750 314 E HN 0.339 nan 8.360 nan 0.000 0.452 315 T N 0.828 115.578 114.554 0.327 0.000 2.720 315 T HA -0.204 4.146 4.350 0.000 0.000 0.268 315 T C 1.811 176.623 174.700 0.187 0.000 1.037 315 T CA 1.643 63.914 62.100 0.285 0.000 1.144 315 T CB -0.210 68.851 68.868 0.322 0.000 0.864 315 T HN 0.277 nan 8.240 nan 0.000 0.444 316 Q N 0.401 120.297 119.800 0.160 0.000 2.084 316 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 316 Q C 2.693 178.730 176.000 0.062 0.000 0.978 316 Q CA 1.380 57.241 55.803 0.095 0.000 0.844 316 Q CB -0.294 28.488 28.738 0.073 0.000 0.898 316 Q HN 0.559 nan 8.270 nan 0.000 0.426 317 A N 0.706 123.557 122.820 0.052 0.000 1.930 317 A HA -0.162 4.158 4.320 0.000 0.000 0.217 317 A C 2.014 179.661 177.584 0.104 0.000 1.175 317 A CA 1.058 53.101 52.037 0.011 0.000 0.627 317 A CB -0.577 18.373 19.000 -0.083 0.000 0.815 317 A HN 0.312 nan 8.150 nan 0.000 0.443 318 I N -0.493 120.191 120.570 0.190 0.000 2.226 318 I HA -0.284 3.886 4.170 0.000 0.000 0.245 318 I C 2.457 178.752 176.117 0.297 0.000 1.100 318 I CA 1.610 63.097 61.300 0.311 0.000 1.374 318 I CB -0.294 37.838 38.000 0.220 0.000 1.057 318 I HN 0.301 nan 8.210 nan 0.000 0.413 319 K N 0.158 120.658 120.400 0.166 0.000 2.057 319 K HA -0.142 4.178 4.320 0.000 0.000 0.207 319 K C 2.125 178.783 176.600 0.096 0.000 1.049 319 K CA 1.848 58.209 56.287 0.123 0.000 0.931 319 K CB -0.350 32.196 32.500 0.076 0.000 0.714 319 K HN 0.285 nan 8.250 nan 0.000 0.440 320 T N 1.074 115.663 114.554 0.058 0.000 2.652 320 T HA -0.131 4.219 4.350 0.000 0.000 0.267 320 T C 2.014 176.698 174.700 -0.026 0.000 1.039 320 T CA 1.449 63.551 62.100 0.004 0.000 1.153 320 T CB -0.174 68.676 68.868 -0.029 0.000 0.863 320 T HN -0.042 nan 8.240 nan 0.000 0.428 321 V N 0.077 119.965 119.914 -0.043 0.000 2.379 321 V HA -0.020 4.100 4.120 0.000 0.000 0.245 321 V C 1.850 177.738 176.094 -0.343 0.000 1.044 321 V CA 1.545 63.694 62.300 -0.252 0.000 1.036 321 V CB -0.541 31.031 31.823 -0.418 0.000 0.664 321 V HN 0.441 nan 8.190 nan 0.000 0.453 322 F N -0.156 119.819 119.950 0.042 0.000 2.749 322 F HA 0.481 5.008 4.527 0.000 0.000 0.300 322 F C 1.851 177.696 175.800 0.076 0.000 1.103 322 F CA 0.495 58.542 58.000 0.078 0.000 1.342 322 F CB -0.473 38.598 39.000 0.118 0.000 1.098 322 F HN 0.249 nan 8.300 nan 0.000 0.586 323 G N 1.209 110.109 108.800 0.167 0.000 2.672 323 G HA2 -0.432 3.528 3.960 0.000 0.000 0.324 323 G HA3 -0.432 3.528 3.960 0.000 0.000 0.324 323 G C 1.144 176.114 174.900 0.118 0.000 1.286 323 G CA 0.913 46.076 45.100 0.106 0.000 1.004 323 G HN 0.367 nan 8.290 nan 0.000 0.548 324 E N -0.438 119.823 120.200 0.102 0.000 2.333 324 E HA -0.072 4.279 4.350 0.000 0.000 0.198 324 E C 1.993 178.664 176.600 0.117 0.000 1.007 324 E CA 1.121 57.572 56.400 0.086 0.000 0.845 324 E CB -0.076 29.666 29.700 0.069 0.000 0.766 324 E HN 0.636 nan 8.360 nan 0.000 0.507 325 H N -0.218 118.899 119.070 0.079 0.000 2.548 325 H HA 0.194 4.750 4.556 0.000 0.000 0.268 325 H C 1.749 177.100 175.328 0.038 0.000 0.975 325 H CA 0.792 56.887 56.048 0.078 0.000 1.195 325 H CB 0.152 30.004 29.762 0.150 0.000 1.397 325 H HN 0.152 nan 8.280 nan 0.000 0.572 326 A N 0.756 123.604 122.820 0.047 0.000 1.933 326 A HA -0.137 4.183 4.320 0.000 0.000 0.218 326 A C 2.104 179.573 177.584 -0.192 0.000 1.175 326 A CA 1.372 53.374 52.037 -0.059 0.000 0.628 326 A CB -0.157 18.877 19.000 0.056 0.000 0.814 326 A HN 0.280 nan 8.150 nan 0.000 0.444 327 K N -0.652 119.656 120.400 -0.154 0.000 2.366 327 K HA 0.000 4.320 4.320 0.000 0.000 0.198 327 K C 1.522 177.990 176.600 -0.219 0.000 1.044 327 K CA 0.922 57.105 56.287 -0.174 0.000 0.973 327 K CB 0.014 32.449 32.500 -0.109 0.000 0.767 327 K HN 0.267 nan 8.250 nan 0.000 0.475 328 K N 0.630 120.849 120.400 -0.302 0.000 2.166 328 K HA 0.032 4.352 4.320 0.000 0.000 0.201 328 K C 0.835 177.208 176.600 -0.379 0.000 1.052 328 K CA 0.263 56.357 56.287 -0.322 0.000 0.969 328 K CB -0.320 31.984 32.500 -0.327 0.000 0.761 328 K HN 0.040 nan 8.250 nan 0.000 0.459 329 L N -1.189 119.700 121.223 -0.556 0.000 2.475 329 L HA 0.501 4.841 4.340 0.000 0.000 0.250 329 L C 0.068 176.797 176.870 -0.234 0.000 1.224 329 L CA -0.941 53.680 54.840 -0.366 0.000 0.821 329 L CB 0.008 41.818 42.059 -0.415 0.000 1.141 329 L HN -0.064 nan 8.230 nan 0.000 0.494 330 A N 1.151 123.906 122.820 -0.108 0.000 2.337 330 A HA 0.877 5.197 4.320 0.000 0.000 0.329 330 A C -0.524 177.085 177.584 0.042 0.000 1.146 330 A CA -0.545 51.469 52.037 -0.038 0.000 0.800 330 A CB 0.589 19.611 19.000 0.038 0.000 1.220 330 A HN 0.690 nan 8.150 nan 0.000 0.472 331 I N 1.255 121.820 120.570 -0.009 0.000 2.689 331 I HA 0.609 4.779 4.170 0.000 0.000 0.299 331 I C 0.125 176.355 176.117 0.187 0.000 1.059 331 I CA -0.388 60.919 61.300 0.012 0.000 1.055 331 I CB 2.586 40.529 38.000 -0.096 0.000 1.243 331 I HN 0.767 nan 8.210 nan 0.000 0.425 332 S N 2.298 118.164 115.700 0.277 0.000 2.556 332 S HA 0.563 5.033 4.470 0.000 0.000 0.271 332 S C -0.979 173.791 174.600 0.283 0.000 1.135 332 S CA -0.740 57.642 58.200 0.304 0.000 0.858 332 S CB 1.915 65.307 63.200 0.321 0.000 1.114 332 S HN 0.539 nan 8.310 nan 0.000 0.468 333 S N 1.267 117.142 115.700 0.293 0.000 2.448 333 S HA 0.449 4.919 4.470 0.000 0.000 0.320 333 S C 1.050 175.733 174.600 0.138 0.000 1.071 333 S CA -0.051 58.271 58.200 0.203 0.000 1.113 333 S CB 0.288 63.582 63.200 0.157 0.000 0.972 333 S HN 1.003 nan 8.310 nan 0.000 0.465 334 T N 2.515 117.166 114.554 0.161 0.000 3.113 334 T HA 0.131 4.481 4.350 0.000 0.000 0.256 334 T C 1.305 176.074 174.700 0.116 0.000 1.131 334 T CA 0.277 62.476 62.100 0.165 0.000 1.074 334 T CB -0.197 68.877 68.868 0.343 0.000 0.944 334 T HN 0.628 nan 8.240 nan 0.000 0.516 335 K N 2.128 122.555 120.400 0.045 0.000 2.360 335 K HA -0.008 4.312 4.320 0.000 0.000 0.201 335 K C 1.625 178.219 176.600 -0.011 0.000 1.046 335 K CA 0.691 56.970 56.287 -0.013 0.000 0.945 335 K CB -0.222 32.195 32.500 -0.138 0.000 0.750 335 K HN 0.635 nan 8.250 nan 0.000 0.464 339 G N 1.361 110.197 108.800 0.059 0.000 2.750 339 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 339 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 339 G C -0.550 174.408 174.900 0.097 0.000 1.367 339 G CA -0.124 45.026 45.100 0.083 0.000 0.871 339 G HN 1.120 nan 8.290 nan 0.000 0.560 340 H N 0.477 119.548 119.070 0.002 0.000 2.705 340 H HA 0.486 5.043 4.556 0.000 0.000 0.291 340 H C 1.864 177.136 175.328 -0.093 0.000 1.085 340 H CA 0.131 56.110 56.048 -0.116 0.000 1.357 340 H CB 0.657 30.238 29.762 -0.302 0.000 1.419 340 H HN 0.730 nan 8.280 nan 0.000 0.462 341 T N 3.012 117.671 114.554 0.175 0.000 3.129 341 T HA 0.104 4.454 4.350 0.000 0.000 0.251 341 T C 1.289 175.977 174.700 -0.021 0.000 1.117 341 T CA 0.256 62.385 62.100 0.047 0.000 1.034 341 T CB -0.091 68.791 68.868 0.024 0.000 0.968 341 T HN 0.714 nan 8.240 nan 0.000 0.526 342 L N -0.036 121.108 121.223 -0.133 0.000 6.267 342 L HA -0.307 4.034 4.340 0.000 0.000 0.053 342 L C 2.321 179.185 176.870 -0.010 0.000 2.435 342 L CA 1.246 55.927 54.840 -0.265 0.000 1.548 342 L CB -1.944 39.964 42.059 -0.251 0.000 2.870 342 L HN 0.360 nan 8.230 nan 0.000 1.048 343 G N -0.993 107.800 108.800 -0.011 0.000 2.442 343 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 343 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 343 G C 1.348 176.257 174.900 0.014 0.000 1.141 343 G CA 1.628 46.734 45.100 0.009 0.000 0.763 343 G HN 0.908 nan 8.290 nan 0.000 0.554 344 A N 1.091 123.921 122.820 0.018 0.000 2.119 344 A HA 0.133 4.453 4.320 0.000 0.000 0.217 344 A C 2.631 180.200 177.584 -0.025 0.000 1.153 344 A CA 1.847 53.887 52.037 0.005 0.000 0.692 344 A CB -0.499 18.512 19.000 0.017 0.000 0.799 344 A HN 0.671 nan 8.150 nan 0.000 0.458 345 S N -0.010 115.692 115.700 0.004 0.000 2.374 345 S HA -0.116 4.354 4.470 0.000 0.000 0.227 345 S C 2.027 176.592 174.600 -0.058 0.000 1.037 345 S CA 1.556 59.749 58.200 -0.012 0.000 1.024 345 S CB -1.294 61.942 63.200 0.060 0.000 0.861 345 S HN 0.681 nan 8.310 nan 0.000 0.456 346 G N 0.950 109.724 108.800 -0.044 0.000 2.448 346 G HA2 0.139 4.099 3.960 0.000 0.000 0.219 346 G HA3 0.139 4.099 3.960 0.000 0.000 0.219 346 G C 1.309 176.154 174.900 -0.091 0.000 1.127 346 G CA 0.694 45.755 45.100 -0.064 0.000 0.766 346 G HN 0.691 nan 8.290 nan 0.000 0.552 347 G N 0.889 109.626 108.800 -0.104 0.000 2.408 347 G HA2 -0.036 3.924 3.960 0.000 0.000 0.213 347 G HA3 -0.036 3.924 3.960 0.000 0.000 0.213 347 G C 1.730 176.494 174.900 -0.226 0.000 1.177 347 G CA 0.519 45.539 45.100 -0.134 0.000 0.802 347 G HN 0.400 nan 8.290 nan 0.000 0.533 348 I N 0.718 121.129 120.570 -0.265 0.000 2.208 348 I HA -0.177 3.993 4.170 0.000 0.000 0.245 348 I C 2.738 178.473 176.117 -0.637 0.000 1.097 348 I CA 1.398 62.414 61.300 -0.473 0.000 1.363 348 I CB -0.179 37.572 38.000 -0.415 0.000 1.051 348 I HN 0.222 nan 8.210 nan 0.000 0.413 349 E N 0.692 120.682 120.200 -0.350 0.000 2.152 349 E HA -0.125 4.225 4.350 0.000 0.000 0.192 349 E C 2.320 178.830 176.600 -0.150 0.000 0.983 349 E CA 1.054 57.340 56.400 -0.189 0.000 0.818 349 E CB -0.161 29.506 29.700 -0.056 0.000 0.758 349 E HN 0.491 nan 8.360 nan 0.000 0.467 350 A N 1.031 123.743 122.820 -0.180 0.000 1.902 350 A HA -0.188 4.132 4.320 0.000 0.000 0.217 350 A C 2.160 179.482 177.584 -0.436 0.000 1.181 350 A CA 1.111 53.004 52.037 -0.240 0.000 0.623 350 A CB -0.580 18.340 19.000 -0.133 0.000 0.818 350 A HN 0.155 nan 8.150 nan 0.000 0.443 351 I N -1.447 118.881 120.570 -0.403 0.000 2.179 351 I HA -0.237 3.933 4.170 0.000 0.000 0.242 351 I C 2.209 178.131 176.117 -0.325 0.000 1.088 351 I CA 1.188 62.233 61.300 -0.424 0.000 1.357 351 I CB -0.399 37.362 38.000 -0.398 0.000 1.051 351 I HN 0.257 nan 8.210 nan 0.000 0.409 352 F N 1.134 120.907 119.950 -0.296 0.000 2.134 352 F HA -0.193 4.334 4.527 0.000 0.000 0.299 352 F C 2.653 178.187 175.800 -0.444 0.000 1.097 352 F CA 0.950 58.741 58.000 -0.350 0.000 1.264 352 F CB -1.523 37.498 39.000 0.036 0.000 1.001 352 F HN 0.039 nan 8.300 nan 0.000 0.479 353 A N 0.270 123.058 122.820 -0.052 0.000 1.902 353 A HA -0.148 4.172 4.320 0.000 0.000 0.217 353 A C 2.372 179.815 177.584 -0.235 0.000 1.181 353 A CA 1.450 53.471 52.037 -0.026 0.000 0.623 353 A CB -1.121 17.872 19.000 -0.011 0.000 0.818 353 A HN 0.369 nan 8.150 nan 0.000 0.443 354 L N -0.739 120.216 121.223 -0.446 0.000 2.046 354 L HA -0.169 4.171 4.340 0.000 0.000 0.208 354 L C 2.425 179.081 176.870 -0.356 0.000 1.077 354 L CA 1.138 55.719 54.840 -0.431 0.000 0.747 354 L CB -0.466 41.275 42.059 -0.530 0.000 0.896 354 L HN 0.361 nan 8.230 nan 0.000 0.432 355 L N -1.153 119.716 121.223 -0.589 0.000 2.376 355 L HA -0.106 4.234 4.340 0.000 0.000 0.219 355 L C 2.474 178.931 176.870 -0.687 0.000 1.133 355 L CA 0.688 55.056 54.840 -0.786 0.000 0.816 355 L CB -0.725 40.422 42.059 -1.521 0.000 0.933 355 L HN 0.269 nan 8.230 nan 0.000 0.449 356 T N 0.378 114.564 114.554 -0.614 0.000 2.746 356 T HA -0.138 4.212 4.350 0.000 0.000 0.267 356 T C 1.937 176.591 174.700 -0.077 0.000 1.039 356 T CA 1.279 63.263 62.100 -0.192 0.000 1.142 356 T CB -0.103 68.654 68.868 -0.185 0.000 0.866 356 T HN 0.211 nan 8.240 nan 0.000 0.444 357 I N 0.583 121.100 120.570 -0.089 0.000 2.179 357 I HA -0.158 4.012 4.170 0.000 0.000 0.242 357 I C 2.863 178.969 176.117 -0.017 0.000 1.088 357 I CA 1.231 62.514 61.300 -0.029 0.000 1.357 357 I CB -0.386 37.603 38.000 -0.019 0.000 1.051 357 I HN 0.126 nan 8.210 nan 0.000 0.409 358 R N 0.927 121.407 120.500 -0.033 0.000 2.083 358 R HA -0.202 4.138 4.340 0.000 0.000 0.237 358 R C 1.300 177.624 176.300 0.040 0.000 1.137 358 R CA 2.115 58.217 56.100 0.002 0.000 0.951 358 R CB -0.064 30.243 30.300 0.011 0.000 0.851 358 R HN 0.308 nan 8.270 nan 0.000 0.434 359 D N -0.128 120.324 120.400 0.087 0.000 2.360 359 D HA 0.031 4.671 4.640 0.000 0.000 0.210 359 D C -0.193 176.161 176.300 0.088 0.000 1.047 359 D CA 0.135 54.216 54.000 0.135 0.000 0.854 359 D CB 0.073 41.048 40.800 0.291 0.000 0.936 359 D HN 0.199 nan 8.370 nan 0.000 0.514 360 N N 0.584 119.319 118.700 0.059 0.000 2.714 360 N HA -0.203 4.537 4.740 0.000 0.000 0.252 360 N C -0.667 174.855 175.510 0.019 0.000 1.014 360 N CA 0.672 53.737 53.050 0.025 0.000 0.735 360 N CB -1.066 37.430 38.487 0.014 0.000 0.924 360 N HN 0.385 nan 8.380 nan 0.000 0.540 361 I N 0.783 121.387 120.570 0.057 0.000 2.534 361 I HA 0.382 4.552 4.170 0.000 0.000 0.288 361 I C 0.114 176.238 176.117 0.011 0.000 1.077 361 I CA -0.623 60.685 61.300 0.014 0.000 1.051 361 I CB 1.900 39.899 38.000 -0.002 0.000 1.234 361 I HN -0.107 nan 8.210 nan 0.000 0.425 362 I N 5.208 125.706 120.570 -0.120 0.000 2.321 362 I HA 0.452 4.622 4.170 0.000 0.000 0.291 362 I C 0.702 176.719 176.117 -0.168 0.000 0.998 362 I CA -0.459 60.703 61.300 -0.230 0.000 1.227 362 I CB 1.630 39.416 38.000 -0.358 0.000 1.368 362 I HN 0.613 nan 8.210 nan 0.000 0.466 363 A N 9.395 132.143 122.820 -0.121 0.000 2.462 363 A HA 0.420 4.740 4.320 0.000 0.000 0.243 363 A C -2.259 175.282 177.584 -0.072 0.000 1.076 363 A CA -0.984 50.945 52.037 -0.179 0.000 0.773 363 A CB -0.432 18.443 19.000 -0.207 0.000 1.010 363 A HN 0.444 nan 8.150 nan 0.000 0.493 364 P HA 0.170 nan 4.420 nan 0.000 0.274 364 P C -0.426 176.881 177.300 0.011 0.000 1.237 364 P CA -0.066 63.014 63.100 -0.034 0.000 0.793 364 P CB 0.450 32.111 31.700 -0.065 0.000 0.977 365 T N 3.058 117.650 114.554 0.063 0.000 2.739 365 T HA 0.352 4.702 4.350 0.000 0.000 0.298 365 T C 0.753 175.462 174.700 0.016 0.000 0.929 365 T CA -0.282 61.862 62.100 0.073 0.000 1.014 365 T CB -0.736 68.236 68.868 0.173 0.000 0.914 365 T HN 0.287 nan 8.240 nan 0.000 0.509 366 I N 0.418 120.942 120.570 -0.078 0.000 2.764 366 I HA 0.389 4.559 4.170 0.000 0.000 0.294 366 I C 0.657 176.711 176.117 -0.104 0.000 1.045 366 I CA -0.539 60.669 61.300 -0.152 0.000 1.340 366 I CB 0.106 37.908 38.000 -0.329 0.000 1.436 366 I HN 0.852 nan 8.210 nan 0.000 0.567 367 H N 0.103 119.184 119.070 0.019 0.000 3.109 367 H HA -0.135 4.421 4.556 0.000 0.000 0.245 367 H C -0.392 174.952 175.328 0.026 0.000 1.187 367 H CA 0.285 56.344 56.048 0.017 0.000 1.136 367 H CB -1.117 28.651 29.762 0.010 0.000 1.243 367 H HN 0.494 nan 8.280 nan 0.000 0.328 368 L N 2.043 123.351 121.223 0.141 0.000 2.328 368 L HA 0.165 4.505 4.340 0.000 0.000 0.280 368 L C 0.788 177.713 176.870 0.091 0.000 1.111 368 L CA 0.385 55.293 54.840 0.114 0.000 0.909 368 L CB 0.488 42.621 42.059 0.123 0.000 1.277 368 L HN 0.075 nan 8.230 nan 0.000 0.433 369 K N 1.825 122.271 120.400 0.076 0.000 2.387 369 K HA 0.254 4.574 4.320 0.000 0.000 0.197 369 K C 0.161 176.789 176.600 0.048 0.000 1.127 369 K CA 0.148 56.468 56.287 0.055 0.000 0.950 369 K CB 0.337 32.861 32.500 0.041 0.000 1.017 369 K HN 0.389 nan 8.250 nan 0.000 0.519 370 N N 2.425 121.155 118.700 0.050 0.000 2.518 370 N HA 0.080 4.820 4.740 0.000 0.000 0.254 370 N C -1.002 174.543 175.510 0.059 0.000 0.979 370 N CA -0.082 52.995 53.050 0.045 0.000 0.930 370 N CB 0.798 39.304 38.487 0.033 0.000 1.152 370 N HN -0.038 nan 8.380 nan 0.000 0.505 371 Q N 1.173 121.011 119.800 0.063 0.000 2.274 371 Q HA -0.004 4.336 4.340 0.000 0.000 0.280 371 Q C -0.434 175.613 176.000 0.077 0.000 1.047 371 Q CA 0.459 56.312 55.803 0.082 0.000 0.907 371 Q CB 0.926 29.707 28.738 0.072 0.000 1.171 371 Q HN 0.522 nan 8.270 nan 0.000 0.381 372 D N 2.666 123.125 120.400 0.098 0.000 2.308 372 D HA -0.049 4.591 4.640 0.000 0.000 0.251 372 D C 1.005 177.359 176.300 0.090 0.000 1.127 372 D CA -0.096 53.956 54.000 0.087 0.000 0.876 372 D CB 1.021 41.879 40.800 0.097 0.000 1.176 372 D HN 0.602 nan 8.370 nan 0.000 0.446 373 E N 2.813 123.054 120.200 0.068 0.000 2.204 373 E HA -0.112 4.238 4.350 0.000 0.000 0.194 373 E C 1.572 178.214 176.600 0.071 0.000 0.989 373 E CA 0.854 57.291 56.400 0.061 0.000 0.824 373 E CB -0.157 29.571 29.700 0.046 0.000 0.756 373 E HN 0.306 nan 8.360 nan 0.000 0.477 374 V N 1.010 120.974 119.914 0.083 0.000 2.575 374 V HA -0.048 4.072 4.120 0.000 0.000 0.242 374 V C 1.383 177.558 176.094 0.135 0.000 1.045 374 V CA 0.775 63.130 62.300 0.092 0.000 1.065 374 V CB -0.079 31.793 31.823 0.082 0.000 0.717 374 V HN 0.249 nan 8.190 nan 0.000 0.467 375 C N 3.426 122.832 119.300 0.176 0.000 2.305 375 C HA 0.268 4.728 4.460 0.000 0.000 0.378 375 C C 1.011 176.204 174.990 0.338 0.000 1.047 375 C CA -0.488 58.707 59.018 0.296 0.000 1.385 375 C CB -1.822 26.096 27.740 0.297 0.000 1.825 375 C HN 0.700 nan 8.230 nan 0.000 0.508 376 D N 0.793 121.315 120.400 0.202 0.000 2.501 376 D HA 0.130 4.770 4.640 0.000 0.000 0.224 376 D C 0.407 176.652 176.300 -0.092 0.000 1.202 376 D CA -0.132 53.916 54.000 0.080 0.000 0.829 376 D CB -0.030 40.798 40.800 0.047 0.000 1.023 376 D HN 0.439 nan 8.370 nan 0.000 0.499 377 L N -0.245 120.806 121.223 -0.286 0.000 2.600 377 L HA 0.306 4.646 4.340 0.000 0.000 0.221 377 L C 0.361 176.681 176.870 -0.916 0.000 1.197 377 L CA -0.778 53.715 54.840 -0.578 0.000 0.838 377 L CB 0.313 42.022 42.059 -0.584 0.000 1.474 377 L HN -0.130 nan 8.230 nan 0.000 0.514 378 D N -1.168 118.772 120.400 -0.767 0.000 2.428 378 D HA 0.144 4.784 4.640 0.000 0.000 0.221 378 D C -0.215 175.726 176.300 -0.598 0.000 1.123 378 D CA -0.128 53.544 54.000 -0.547 0.000 0.869 378 D CB 0.376 40.996 40.800 -0.300 0.000 1.032 378 D HN 0.219 nan 8.370 nan 0.000 0.506 379 Y N 2.237 122.429 120.300 -0.179 0.000 2.470 379 Y HA 0.163 4.713 4.550 0.000 0.000 0.284 379 Y C 1.259 177.121 175.900 -0.063 0.000 1.188 379 Y CA -0.543 57.440 58.100 -0.195 0.000 1.269 379 Y CB -0.058 38.216 38.460 -0.310 0.000 1.094 379 Y HN 0.172 nan 8.280 nan 0.000 0.518 380 V N 0.581 120.512 119.914 0.029 0.000 5.616 380 V HA -0.229 3.891 4.120 0.000 0.000 0.301 380 V C -2.413 173.709 176.094 0.048 0.000 0.564 380 V CA -0.377 61.938 62.300 0.026 0.000 0.653 380 V CB -1.767 30.074 31.823 0.031 0.000 0.372 380 V HN 0.251 nan 8.190 nan 0.000 1.029 381 P HA 0.210 nan 4.420 nan 0.000 0.268 381 P C 1.004 178.322 177.300 0.030 0.000 1.204 381 P CA 0.852 63.993 63.100 0.069 0.000 0.768 381 P CB 0.960 32.712 31.700 0.088 0.000 0.842 382 N N 0.207 118.919 118.700 0.020 0.000 1.771 382 N HA -0.218 4.522 4.740 0.000 0.000 0.215 382 N C -0.152 175.340 175.510 -0.030 0.000 0.901 382 N CA 1.743 54.793 53.050 -0.000 0.000 4.070 382 N CB -1.257 37.240 38.487 0.017 0.000 0.698 382 N HN 0.624 nan 8.380 nan 0.000 0.274 383 E N 0.851 121.031 120.200 -0.033 0.000 2.227 383 E HA 0.716 5.066 4.350 0.000 0.000 0.268 383 E C -0.392 176.163 176.600 -0.074 0.000 0.907 383 E CA -0.389 55.977 56.400 -0.057 0.000 0.786 383 E CB 1.957 31.629 29.700 -0.047 0.000 1.191 383 E HN 0.444 nan 8.360 nan 0.000 0.411 384 A N 2.722 125.477 122.820 -0.108 0.000 2.483 384 A HA 0.211 4.531 4.320 0.000 0.000 0.238 384 A C 0.039 177.562 177.584 -0.103 0.000 1.070 384 A CA 0.225 52.181 52.037 -0.135 0.000 0.770 384 A CB 0.334 19.218 19.000 -0.194 0.000 1.008 384 A HN 0.623 nan 8.150 nan 0.000 0.497 385 R N 1.439 121.879 120.500 -0.101 0.000 2.575 385 R HA 0.319 4.659 4.340 0.000 0.000 0.293 385 R C -1.030 175.225 176.300 -0.075 0.000 0.983 385 R CA -0.400 55.653 56.100 -0.078 0.000 0.887 385 R CB 1.155 31.415 30.300 -0.067 0.000 1.184 385 R HN 0.874 nan 8.270 nan 0.000 0.445 386 E N 2.144 122.309 120.200 -0.058 0.000 2.316 386 E HA 0.392 4.742 4.350 0.000 0.000 0.275 386 E C -0.891 175.686 176.600 -0.040 0.000 1.029 386 E CA -0.045 56.328 56.400 -0.045 0.000 0.871 386 E CB 1.470 31.149 29.700 -0.035 0.000 1.022 386 E HN 0.601 nan 8.360 nan 0.000 0.418 387 A N 3.724 126.523 122.820 -0.036 0.000 2.589 387 A HA 0.343 4.663 4.320 0.000 0.000 0.296 387 A C -1.151 176.424 177.584 -0.015 0.000 1.062 387 A CA -1.030 50.990 52.037 -0.029 0.000 0.686 387 A CB 1.221 20.195 19.000 -0.042 0.000 1.282 387 A HN 0.522 nan 8.150 nan 0.000 0.404 388 N N 0.860 119.558 118.700 -0.003 0.000 2.401 388 N HA 0.408 5.148 4.740 0.000 0.000 0.255 388 N C -0.866 174.654 175.510 0.017 0.000 1.110 388 N CA 0.152 53.206 53.050 0.007 0.000 0.949 388 N CB 1.187 39.681 38.487 0.011 0.000 1.110 388 N HN 0.361 nan 8.380 nan 0.000 0.490 389 V N 3.324 123.249 119.914 0.018 0.000 2.378 389 V HA 0.341 4.461 4.120 0.000 0.000 0.288 389 V C 0.548 176.668 176.094 0.044 0.000 1.016 389 V CA -0.678 61.645 62.300 0.038 0.000 0.840 389 V CB 1.520 33.356 31.823 0.022 0.000 0.994 389 V HN 0.576 nan 8.190 nan 0.000 0.431 390 N N 2.623 121.358 118.700 0.058 0.000 2.382 390 N HA 0.174 4.914 4.740 0.000 0.000 0.200 390 N C -0.200 175.349 175.510 0.065 0.000 1.122 390 N CA 0.441 53.521 53.050 0.050 0.000 0.870 390 N CB 1.816 40.327 38.487 0.039 0.000 1.176 390 N HN 0.431 nan 8.380 nan 0.000 0.474 391 V N 2.248 122.214 119.914 0.086 0.000 2.531 391 V HA 0.494 4.614 4.120 0.000 0.000 0.301 391 V C -0.339 175.835 176.094 0.134 0.000 1.034 391 V CA -0.915 61.444 62.300 0.098 0.000 0.865 391 V CB 2.129 34.001 31.823 0.081 0.000 0.995 391 V HN 0.002 nan 8.190 nan 0.000 0.424 392 V N 4.081 124.089 119.914 0.156 0.000 2.914 392 V HA 0.818 4.938 4.120 0.000 0.000 0.314 392 V C -0.569 175.605 176.094 0.134 0.000 1.084 392 V CA -0.805 61.596 62.300 0.169 0.000 0.963 392 V CB 2.036 34.010 31.823 0.252 0.000 1.025 392 V HN 0.893 nan 8.190 nan 0.000 0.432 393 I N 0.318 120.917 120.570 0.047 0.000 2.892 393 I HA 0.894 5.064 4.170 0.000 0.000 0.306 393 I C -0.493 175.620 176.117 -0.005 0.000 1.078 393 I CA -0.522 60.807 61.300 0.048 0.000 1.032 393 I CB 2.336 40.378 38.000 0.071 0.000 1.229 393 I HN 0.750 nan 8.210 nan 0.000 0.435 394 S N 3.282 118.999 115.700 0.028 0.000 2.605 394 S HA 0.525 4.995 4.470 0.000 0.000 0.308 394 S C -1.040 173.508 174.600 -0.086 0.000 1.113 394 S CA -0.684 57.505 58.200 -0.018 0.000 1.049 394 S CB 0.810 64.046 63.200 0.059 0.000 1.001 394 S HN 0.719 nan 8.310 nan 0.000 0.480 395 N N 2.284 120.870 118.700 -0.190 0.000 2.430 395 N HA 0.522 5.262 4.740 0.000 0.000 0.292 395 N C -1.332 173.817 175.510 -0.602 0.000 1.051 395 N CA -0.386 52.369 53.050 -0.492 0.000 0.917 395 N CB 1.826 39.906 38.487 -0.678 0.000 1.164 395 N HN 0.460 nan 8.380 nan 0.000 0.484 396 S N 1.682 116.907 115.700 -0.791 0.000 2.779 396 S HA 0.454 4.925 4.470 0.000 0.000 0.293 396 S C -1.187 172.909 174.600 -0.840 0.000 1.150 396 S CA -0.572 57.179 58.200 -0.748 0.000 1.057 396 S CB 0.171 63.186 63.200 -0.308 0.000 1.021 396 S HN 0.285 nan 8.310 nan 0.000 0.485 397 F N 2.138 121.521 119.950 -0.946 0.000 2.310 397 F HA 0.532 5.059 4.527 0.000 0.000 0.365 397 F C 0.975 176.460 175.800 -0.526 0.000 1.080 397 F CA -1.127 56.566 58.000 -0.510 0.000 1.187 397 F CB 0.628 39.475 39.000 -0.255 0.000 1.465 397 F HN 0.599 nan 8.300 nan 0.000 0.496 398 G N 0.685 109.394 108.800 -0.152 0.000 2.502 398 G HA2 0.477 4.437 3.960 0.000 0.000 0.305 398 G HA3 0.477 4.437 3.960 0.000 0.000 0.305 398 G C -0.560 174.334 174.900 -0.010 0.000 1.190 398 G CA -0.548 44.472 45.100 -0.134 0.000 0.933 398 G HN 0.143 nan 8.290 nan 0.000 0.503 399 F N 0.072 120.158 119.950 0.227 0.000 2.628 399 F HA 0.341 4.868 4.527 0.000 0.000 0.362 399 F C 1.660 177.538 175.800 0.129 0.000 1.148 399 F CA 1.285 59.406 58.000 0.201 0.000 1.352 399 F CB 0.516 39.651 39.000 0.227 0.000 1.081 399 F HN 0.862 nan 8.300 nan 0.000 0.605 400 G N 0.427 109.354 108.800 0.212 0.000 2.175 400 G HA2 0.081 4.041 3.960 0.000 0.000 0.244 400 G HA3 0.081 4.041 3.960 0.000 0.000 0.244 400 G C 0.952 175.648 174.900 -0.339 0.000 0.982 400 G CA 0.183 45.220 45.100 -0.105 0.000 0.641 400 G HN 1.923 nan 8.290 nan 0.000 0.527 401 G N -0.591 108.149 108.800 -0.101 0.000 2.160 401 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 401 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 401 G C 0.094 174.940 174.900 -0.090 0.000 1.008 401 G CA 0.691 45.756 45.100 -0.058 0.000 0.724 401 G HN 1.363 nan 8.290 nan 0.000 0.514 402 H N 0.789 119.914 119.070 0.091 0.000 2.846 402 H HA 0.305 4.861 4.556 0.000 0.000 0.278 402 H C 0.431 175.806 175.328 0.077 0.000 1.117 402 H CA -0.142 55.948 56.048 0.070 0.000 1.406 402 H CB 0.093 29.893 29.762 0.062 0.000 1.445 402 H HN 0.477 nan 8.280 nan 0.000 0.469 403 N N 1.571 120.391 118.700 0.200 0.000 2.421 403 N HA 0.571 5.312 4.740 0.000 0.000 0.285 403 N C -0.771 174.861 175.510 0.202 0.000 1.027 403 N CA -0.517 52.689 53.050 0.261 0.000 0.918 403 N CB 1.862 40.457 38.487 0.180 0.000 1.152 403 N HN 0.601 nan 8.380 nan 0.000 0.485 404 A N 1.530 124.462 122.820 0.187 0.000 2.488 404 A HA 0.746 5.066 4.320 0.000 0.000 0.298 404 A C -0.965 176.662 177.584 0.072 0.000 1.044 404 A CA -0.588 51.528 52.037 0.131 0.000 0.693 404 A CB 1.433 20.512 19.000 0.132 0.000 1.272 404 A HN 0.459 nan 8.150 nan 0.000 0.402 405 T N 2.244 116.871 114.554 0.122 0.000 2.886 405 T HA 0.623 4.973 4.350 0.000 0.000 0.292 405 T C -0.731 174.017 174.700 0.080 0.000 1.012 405 T CA -0.287 61.856 62.100 0.072 0.000 0.982 405 T CB 1.016 69.956 68.868 0.120 0.000 1.018 405 T HN 0.513 nan 8.240 nan 0.000 0.451 406 L N 2.263 123.477 121.223 -0.014 0.000 2.334 406 L HA 0.809 5.149 4.340 0.000 0.000 0.273 406 L C -0.723 176.003 176.870 -0.239 0.000 1.013 406 L CA -1.224 53.511 54.840 -0.175 0.000 0.816 406 L CB 1.950 43.827 42.059 -0.304 0.000 1.278 406 L HN 0.326 nan 8.230 nan 0.000 0.431 407 V N 2.025 121.694 119.914 -0.408 0.000 2.448 407 V HA 0.485 4.605 4.120 0.000 0.000 0.295 407 V C -0.706 175.045 176.094 -0.572 0.000 1.025 407 V CA -0.474 61.645 62.300 -0.302 0.000 0.859 407 V CB 1.462 33.201 31.823 -0.140 0.000 0.988 407 V HN 0.379 nan 8.190 nan 0.000 0.431 408 F N 3.019 122.913 119.950 -0.093 0.000 2.508 408 F HA 0.725 5.252 4.527 0.000 0.000 0.325 408 F C 0.101 175.863 175.800 -0.063 0.000 1.090 408 F CA -0.679 57.255 58.000 -0.109 0.000 0.945 408 F CB 2.004 40.943 39.000 -0.102 0.000 1.156 408 F HN 0.330 nan 8.300 nan 0.000 0.463 409 K N 1.937 122.399 120.400 0.102 0.000 2.426 409 K HA 0.451 4.771 4.320 0.000 0.000 0.251 409 K C -0.613 176.009 176.600 0.035 0.000 0.941 409 K CA -1.013 55.306 56.287 0.053 0.000 0.808 409 K CB 2.066 34.569 32.500 0.005 0.000 1.265 409 K HN 0.752 nan 8.250 nan 0.000 0.432 410 R N 3.016 123.533 120.500 0.028 0.000 2.583 410 R HA -0.031 4.309 4.340 0.000 0.000 0.274 410 R C -0.111 176.183 176.300 -0.009 0.000 0.998 410 R CA -0.198 55.909 56.100 0.012 0.000 1.081 410 R CB 0.205 30.513 30.300 0.014 0.000 0.940 410 R HN 0.539 nan 8.270 nan 0.000 0.413 411 I N 3.989 124.548 120.570 -0.018 0.000 2.533 411 I HA 0.028 4.198 4.170 0.000 0.000 0.284 411 I C -0.703 175.404 176.117 -0.016 0.000 1.109 411 I CA 0.580 61.853 61.300 -0.045 0.000 1.412 411 I CB 0.631 38.609 38.000 -0.038 0.000 1.396 411 I HN 0.593 nan 8.210 nan 0.000 0.543 412 E N 5.729 125.914 120.200 -0.025 0.000 2.302 412 E HA 0.177 4.527 4.350 0.000 0.000 0.263 412 E C -0.847 175.777 176.600 0.040 0.000 0.897 412 E CA -0.594 55.815 56.400 0.015 0.000 0.809 412 E CB 1.264 30.970 29.700 0.010 0.000 1.270 412 E HN 0.680 nan 8.360 nan 0.000 0.410 413 D N 0.000 120.469 120.400 0.115 0.000 6.856 413 D HA 0.000 4.640 4.640 0.000 0.000 0.175 413 D CA 0.000 54.133 54.000 0.222 0.000 0.868 413 D CB 0.000 40.924 40.800 0.207 0.000 0.688 413 D HN 0.000 nan 8.370 nan 0.000 0.683