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 2wgv_1_A DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSATP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.293 176.300 -0.011 0.000 1.140 19 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 19 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 20 G N 1.568 110.362 108.800 -0.010 0.000 2.846 20 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.225 20 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.225 20 G C -0.273 174.630 174.900 0.004 0.000 1.285 20 G CA 0.150 45.250 45.100 0.000 0.000 1.055 20 G HN 0.889 nan 8.290 nan 0.000 0.579 21 S N -0.208 115.498 115.700 0.010 0.000 2.651 21 S HA 0.801 5.271 4.470 -0.000 0.000 0.291 21 S C -0.356 174.253 174.600 0.015 0.000 1.141 21 S CA 0.053 58.258 58.200 0.009 0.000 1.027 21 S CB 2.137 65.341 63.200 0.007 0.000 1.043 21 S HN 1.591 nan 8.310 nan 0.000 0.530 22 I N 1.107 121.683 120.570 0.010 0.000 2.545 22 I HA 0.553 4.722 4.170 -0.000 0.000 0.292 22 I C -1.231 174.882 176.117 -0.007 0.000 1.040 22 I CA -0.134 61.172 61.300 0.010 0.000 1.068 22 I CB 2.141 40.153 38.000 0.019 0.000 1.251 22 I HN 0.809 nan 8.210 nan 0.000 0.424 23 T N 5.584 120.124 114.554 -0.023 0.000 2.861 23 T HA 0.275 4.625 4.350 -0.000 0.000 0.287 23 T C -0.777 173.872 174.700 -0.085 0.000 1.003 23 T CA -0.466 61.604 62.100 -0.050 0.000 0.977 23 T CB 1.541 70.374 68.868 -0.057 0.000 0.996 23 T HN 0.599 nan 8.240 nan 0.000 0.448 24 E N 2.376 122.529 120.200 -0.078 0.000 2.289 24 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 24 E C -0.485 176.022 176.600 -0.155 0.000 1.032 24 E CA -0.444 55.898 56.400 -0.097 0.000 0.854 24 E CB 0.429 30.095 29.700 -0.058 0.000 1.046 24 E HN 0.486 nan 8.360 nan 0.000 0.409 25 N N 2.799 121.349 118.700 -0.251 0.000 2.569 25 N HA 0.055 4.795 4.740 -0.000 0.000 0.254 25 N C 0.162 175.537 175.510 -0.225 0.000 1.004 25 N CA -0.344 52.506 53.050 -0.332 0.000 0.904 25 N CB 1.234 39.318 38.487 -0.671 0.000 1.165 25 N HN 0.438 nan 8.380 nan 0.000 0.513 26 T N -0.594 113.898 114.554 -0.104 0.000 3.072 26 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 26 T C 1.688 176.415 174.700 0.045 0.000 1.127 26 T CA 1.128 63.217 62.100 -0.018 0.000 1.107 26 T CB -0.358 68.504 68.868 -0.012 0.000 0.910 26 T HN 0.407 nan 8.240 nan 0.000 0.513 27 S N -0.320 115.390 115.700 0.017 0.000 2.474 27 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 27 S C 1.510 176.292 174.600 0.303 0.000 0.997 27 S CA 0.049 58.315 58.200 0.110 0.000 0.949 27 S CB -0.849 62.393 63.200 0.070 0.000 0.766 27 S HN 0.645 nan 8.310 nan 0.000 0.517 28 W N 2.514 123.901 121.300 0.145 0.000 2.519 28 W HA 0.285 4.945 4.660 -0.000 0.000 0.266 28 W C 1.787 178.497 176.519 0.318 0.000 1.253 28 W CA -0.543 56.938 57.345 0.227 0.000 1.274 28 W CB -1.308 28.336 29.460 0.307 0.000 1.114 28 W HN 0.357 nan 8.180 nan 0.000 0.596 29 N N 0.819 119.778 118.700 0.432 0.000 2.348 29 N HA -0.190 4.549 4.740 -0.000 0.000 0.185 29 N C 1.688 177.414 175.510 0.360 0.000 1.019 29 N CA 1.285 54.550 53.050 0.359 0.000 0.880 29 N CB -0.439 38.134 38.487 0.144 0.000 0.965 29 N HN 0.299 nan 8.380 nan 0.000 0.437 30 K N 1.347 121.910 120.400 0.271 0.000 2.052 30 K HA -0.192 4.127 4.320 -0.000 0.000 0.215 30 K C 1.221 177.907 176.600 0.143 0.000 1.053 30 K CA 1.426 57.819 56.287 0.176 0.000 0.934 30 K CB 0.108 32.692 32.500 0.141 0.000 0.717 30 K HN 0.111 nan 8.250 nan 0.000 0.450 31 E N -0.422 119.854 120.200 0.126 0.000 2.268 31 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 31 E C 1.946 178.484 176.600 -0.104 0.000 0.995 31 E CA 0.976 57.341 56.400 -0.059 0.000 0.836 31 E CB -0.121 29.448 29.700 -0.219 0.000 0.763 31 E HN 0.397 nan 8.360 nan 0.000 0.491 32 F N 1.091 121.077 119.950 0.060 0.000 2.147 32 F HA -0.034 4.493 4.527 -0.000 0.000 0.291 32 F C 2.682 178.510 175.800 0.046 0.000 1.093 32 F CA 0.758 58.801 58.000 0.072 0.000 1.263 32 F CB -0.360 38.701 39.000 0.102 0.000 1.036 32 F HN -0.135 nan 8.300 nan 0.000 0.481 33 S N 0.230 116.085 115.700 0.258 0.000 2.382 33 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 33 S C 2.313 176.964 174.600 0.086 0.000 1.027 33 S CA 0.996 59.282 58.200 0.144 0.000 0.991 33 S CB -0.703 62.568 63.200 0.118 0.000 0.823 33 S HN 0.355 nan 8.310 nan 0.000 0.469 34 A N 1.346 124.206 122.820 0.066 0.000 1.986 34 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 34 A C 1.788 179.377 177.584 0.009 0.000 1.171 34 A CA 1.381 53.432 52.037 0.023 0.000 0.640 34 A CB -0.208 18.790 19.000 -0.004 0.000 0.811 34 A HN 0.390 nan 8.150 nan 0.000 0.451 35 E N -1.814 118.395 120.200 0.015 0.000 2.538 35 E HA 0.394 4.743 4.350 -0.000 0.000 0.207 35 E C 0.561 177.179 176.600 0.029 0.000 1.002 35 E CA 0.510 56.909 56.400 -0.001 0.000 0.952 35 E CB 0.106 29.782 29.700 -0.039 0.000 1.031 35 E HN 0.831 nan 8.360 nan 0.000 0.476 36 A N 0.744 123.598 122.820 0.056 0.000 2.745 36 A HA -0.180 4.140 4.320 -0.000 0.000 0.296 36 A C 0.284 177.921 177.584 0.088 0.000 1.500 36 A CA 0.580 52.657 52.037 0.066 0.000 0.766 36 A CB -2.225 16.799 19.000 0.040 0.000 1.030 36 A HN 0.071 nan 8.150 nan 0.000 0.489 37 V N 1.505 121.506 119.914 0.146 0.000 2.394 37 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 37 V C 0.269 176.503 176.094 0.233 0.000 1.031 37 V CA -0.820 61.597 62.300 0.196 0.000 0.881 37 V CB 1.583 33.553 31.823 0.244 0.000 0.982 37 V HN 0.575 nan 8.190 nan 0.000 0.451 38 N N 4.298 123.074 118.700 0.128 0.000 2.437 38 N HA 0.620 5.360 4.740 -0.000 0.000 0.243 38 N C 0.193 175.710 175.510 0.012 0.000 1.041 38 N CA 0.194 53.274 53.050 0.050 0.000 0.940 38 N CB 1.820 40.315 38.487 0.013 0.000 1.133 38 N HN 0.944 nan 8.380 nan 0.000 0.506 39 G N -0.509 108.267 108.800 -0.040 0.000 2.606 39 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 39 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 39 G C -1.734 172.983 174.900 -0.305 0.000 1.360 39 G CA -0.354 44.664 45.100 -0.136 0.000 0.783 39 G HN 0.316 nan 8.290 nan 0.000 0.484 40 V N -0.363 119.401 119.914 -0.250 0.000 2.888 40 V HA 0.809 4.928 4.120 -0.000 0.000 0.309 40 V C -1.898 174.345 176.094 0.248 0.000 1.114 40 V CA -0.895 61.366 62.300 -0.065 0.000 0.940 40 V CB 1.845 33.644 31.823 -0.039 0.000 1.021 40 V HN 0.857 nan 8.190 nan 0.000 0.426 41 F N 5.614 125.786 119.950 0.369 0.000 2.507 41 F HA 0.809 5.335 4.527 -0.000 0.000 0.325 41 F C -0.682 175.389 175.800 0.452 0.000 1.116 41 F CA -0.758 57.537 58.000 0.491 0.000 0.930 41 F CB 2.082 41.421 39.000 0.565 0.000 1.146 41 F HN 0.309 nan 8.300 nan 0.000 0.447 42 V N 7.129 126.975 119.914 -0.113 0.000 2.444 42 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 42 V C -1.185 174.691 176.094 -0.363 0.000 1.022 42 V CA -0.727 61.527 62.300 -0.076 0.000 0.850 42 V CB 1.501 33.364 31.823 0.067 0.000 0.992 42 V HN 0.637 nan 8.190 nan 0.000 0.426 43 L N 6.081 127.232 121.223 -0.120 0.000 2.381 43 L HA 0.769 5.109 4.340 -0.000 0.000 0.274 43 L C -0.752 176.237 176.870 0.198 0.000 0.988 43 L CA 0.197 55.033 54.840 -0.007 0.000 0.824 43 L CB 1.469 43.578 42.059 0.083 0.000 1.263 43 L HN 0.767 nan 8.230 nan 0.000 0.410 44 c N 3.968 122.712 118.600 0.240 0.000 2.408 44 c HA 0.513 5.083 4.570 -0.000 0.000 0.321 44 c C -0.174 174.074 174.090 0.264 0.000 1.245 44 c CA -1.084 55.390 56.329 0.241 0.000 1.523 44 c CB 1.301 43.943 42.510 0.221 0.000 2.178 44 c HN 0.794 nan 8.230 nan 0.000 0.488 45 K N 1.888 122.407 120.400 0.198 0.000 2.253 45 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 45 K C 1.068 177.662 176.600 -0.010 0.000 1.053 45 K CA -0.049 56.270 56.287 0.054 0.000 0.892 45 K CB 0.996 33.583 32.500 0.144 0.000 1.102 45 K HN 0.765 nan 8.250 nan 0.000 0.469 46 S N 2.266 117.902 115.700 -0.107 0.000 2.356 46 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 46 S C 1.703 176.289 174.600 -0.024 0.000 1.032 46 S CA 2.182 60.377 58.200 -0.009 0.000 1.005 46 S CB -0.153 63.025 63.200 -0.037 0.000 0.867 46 S HN 0.806 nan 8.310 nan 0.000 0.449 47 S N 1.013 116.671 115.700 -0.070 0.000 2.419 47 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 47 S C 1.849 176.445 174.600 -0.007 0.000 1.016 47 S CA 1.374 59.553 58.200 -0.035 0.000 0.974 47 S CB -0.656 62.517 63.200 -0.046 0.000 0.786 47 S HN 0.687 nan 8.310 nan 0.000 0.492 48 S N 0.169 115.871 115.700 0.003 0.000 2.535 48 S HA 0.318 4.788 4.470 -0.000 0.000 0.214 48 S C 0.313 174.928 174.600 0.026 0.000 0.980 48 S CA -0.248 57.966 58.200 0.023 0.000 0.907 48 S CB -0.481 62.744 63.200 0.042 0.000 0.790 48 S HN 0.375 nan 8.310 nan 0.000 0.510 49 K N 1.742 122.157 120.400 0.025 0.000 3.278 49 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 49 K C -0.366 176.253 176.600 0.032 0.000 0.955 49 K CA 0.928 57.230 56.287 0.025 0.000 0.723 49 K CB -2.319 30.189 32.500 0.012 0.000 1.382 49 K HN 0.772 nan 8.250 nan 0.000 0.461 50 S N -1.884 113.847 115.700 0.050 0.000 2.541 50 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 50 S C -0.292 174.357 174.600 0.083 0.000 1.133 50 S CA -1.035 57.198 58.200 0.054 0.000 0.876 50 S CB 1.867 65.096 63.200 0.048 0.000 1.105 50 S HN 0.215 nan 8.310 nan 0.000 0.470 51 c N 1.511 120.154 118.600 0.072 0.000 2.614 51 c HA 1.034 5.604 4.570 -0.000 0.000 0.320 51 c C 0.439 174.570 174.090 0.069 0.000 1.200 51 c CA -0.297 56.088 56.329 0.095 0.000 1.700 51 c CB 1.032 43.589 42.510 0.079 0.000 2.275 51 c HN 1.245 nan 8.230 nan 0.000 0.492 52 A N 1.030 123.912 122.820 0.102 0.000 2.454 52 A HA 0.943 5.263 4.320 -0.000 0.000 0.302 52 A C -0.637 177.004 177.584 0.094 0.000 1.079 52 A CA -0.321 51.706 52.037 -0.016 0.000 0.731 52 A CB 1.844 20.723 19.000 -0.203 0.000 1.299 52 A HN 0.878 nan 8.150 nan 0.000 0.413 53 T N -0.378 114.165 114.554 -0.018 0.000 2.894 53 T HA 0.355 4.704 4.350 -0.000 0.000 0.309 53 T C 0.500 175.258 174.700 0.097 0.000 1.208 53 T CA -0.066 62.149 62.100 0.191 0.000 1.016 53 T CB 1.062 70.013 68.868 0.138 0.000 1.192 53 T HN 0.828 nan 8.240 nan 0.000 0.491 54 N N 1.920 120.809 118.700 0.315 0.000 2.409 54 N HA 0.017 4.757 4.740 -0.000 0.000 0.179 54 N C -0.195 175.318 175.510 0.005 0.000 1.032 54 N CA 0.522 53.670 53.050 0.164 0.000 0.898 54 N CB 0.260 38.884 38.487 0.228 0.000 0.971 54 N HN 0.603 nan 8.380 nan 0.000 0.441 55 D N -0.043 120.360 120.400 0.005 0.000 2.319 55 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 55 D C 0.496 176.797 176.300 0.001 0.000 1.353 55 D CA -0.571 53.411 54.000 -0.031 0.000 0.992 55 D CB 1.116 41.862 40.800 -0.089 0.000 1.368 55 D HN -0.063 nan 8.370 nan 0.000 0.564 56 L N 4.480 125.703 121.223 -0.001 0.000 2.017 56 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 56 L C 2.158 179.035 176.870 0.012 0.000 1.073 56 L CA 2.666 57.511 54.840 0.008 0.000 0.745 56 L CB -0.521 41.536 42.059 -0.003 0.000 0.894 56 L HN 0.477 nan 8.230 nan 0.000 0.432 57 A N -0.312 122.510 122.820 0.002 0.000 1.873 57 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 57 A C 2.577 180.171 177.584 0.018 0.000 1.193 57 A CA 2.241 54.281 52.037 0.004 0.000 0.629 57 A CB -0.793 18.206 19.000 -0.003 0.000 0.826 57 A HN 0.521 nan 8.150 nan 0.000 0.447 58 R N -0.601 119.912 120.500 0.022 0.000 2.115 58 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 58 R C 2.270 178.623 176.300 0.088 0.000 1.111 58 R CA 1.182 57.317 56.100 0.058 0.000 0.976 58 R CB -0.406 29.910 30.300 0.026 0.000 0.870 58 R HN 0.471 nan 8.270 nan 0.000 0.445 59 A N -0.191 122.669 122.820 0.067 0.000 1.986 59 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 59 A C 1.996 179.640 177.584 0.100 0.000 1.171 59 A CA 2.090 54.181 52.037 0.091 0.000 0.640 59 A CB -0.304 18.742 19.000 0.076 0.000 0.811 59 A HN 0.371 nan 8.150 nan 0.000 0.451 60 S N -1.469 114.271 115.700 0.067 0.000 2.535 60 S HA 0.138 4.607 4.470 -0.000 0.000 0.214 60 S C 0.764 175.379 174.600 0.026 0.000 0.980 60 S CA -0.220 58.008 58.200 0.047 0.000 0.907 60 S CB 0.005 63.218 63.200 0.023 0.000 0.790 60 S HN 0.589 nan 8.310 nan 0.000 0.510 61 K N 2.400 122.813 120.400 0.021 0.000 2.326 61 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 61 K C -0.486 176.002 176.600 -0.186 0.000 1.018 61 K CA 0.107 56.330 56.287 -0.107 0.000 0.962 61 K CB 0.468 32.889 32.500 -0.133 0.000 0.953 61 K HN 0.196 nan 8.250 nan 0.000 0.475 62 E N 2.733 122.755 120.200 -0.296 0.000 2.216 62 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 62 E C -1.254 175.119 176.600 -0.378 0.000 0.997 62 E CA -0.587 55.713 56.400 -0.168 0.000 0.817 62 E CB 1.044 30.706 29.700 -0.063 0.000 1.096 62 E HN 0.384 nan 8.360 nan 0.000 0.393 63 Y N 0.517 120.955 120.300 0.230 0.000 2.576 63 Y HA 0.291 4.841 4.550 -0.000 0.000 0.346 63 Y C 0.102 176.216 175.900 0.355 0.000 1.018 63 Y CA -1.089 57.162 58.100 0.251 0.000 1.050 63 Y CB 1.072 39.644 38.460 0.187 0.000 1.280 63 Y HN 0.348 nan 8.280 nan 0.000 0.474 64 L N 4.075 125.573 121.223 0.457 0.000 2.615 64 L HA -0.052 4.288 4.340 -0.000 0.000 0.284 64 L C -1.563 175.635 176.870 0.548 0.000 1.237 64 L CA -0.729 54.340 54.840 0.382 0.000 0.905 64 L CB 0.383 42.602 42.059 0.267 0.000 1.149 64 L HN 0.534 nan 8.230 nan 0.000 0.499 65 P HA -0.111 nan 4.420 nan 0.000 0.221 65 P C 0.813 178.237 177.300 0.207 0.000 1.150 65 P CA 1.141 64.340 63.100 0.165 0.000 0.800 65 P CB 0.176 32.030 31.700 0.256 0.000 0.787 66 A N -0.667 122.357 122.820 0.340 0.000 5.578 66 A HA -0.324 3.996 4.320 -0.000 0.000 0.312 66 A C 1.876 179.683 177.584 0.371 0.000 1.861 66 A CA 1.972 54.210 52.037 0.335 0.000 0.719 66 A CB -2.219 16.986 19.000 0.341 0.000 1.323 66 A HN 0.164 nan 8.150 nan 0.000 0.387 67 S N 0.368 116.236 115.700 0.281 0.000 2.607 67 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 67 S C 1.828 176.463 174.600 0.058 0.000 0.969 67 S CA 1.578 59.885 58.200 0.178 0.000 0.927 67 S CB -0.706 62.582 63.200 0.147 0.000 0.772 67 S HN 1.502 nan 8.310 nan 0.000 0.533 68 T N -0.823 113.765 114.554 0.057 0.000 2.977 68 T HA -0.072 4.278 4.350 -0.000 0.000 0.271 68 T C 1.365 176.033 174.700 -0.054 0.000 1.105 68 T CA 0.613 62.688 62.100 -0.041 0.000 1.116 68 T CB -0.595 68.129 68.868 -0.239 0.000 0.878 68 T HN 0.348 nan 8.240 nan 0.000 0.509 69 F N 2.183 122.011 119.950 -0.204 0.000 2.451 69 F HA 0.211 4.737 4.527 -0.000 0.000 0.299 69 F C 2.079 177.560 175.800 -0.532 0.000 1.101 69 F CA 0.305 58.056 58.000 -0.415 0.000 1.436 69 F CB -0.287 38.300 39.000 -0.688 0.000 1.074 69 F HN 0.093 nan 8.300 nan 0.000 0.553 70 K N 0.131 120.212 120.400 -0.533 0.000 2.211 70 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 70 K C 1.968 178.239 176.600 -0.548 0.000 1.047 70 K CA 1.605 57.395 56.287 -0.828 0.000 0.935 70 K CB -0.235 31.669 32.500 -0.992 0.000 0.728 70 K HN 0.363 nan 8.250 nan 0.000 0.452 71 I N 1.465 121.828 120.570 -0.346 0.000 2.090 71 I HA -0.208 3.962 4.170 -0.000 0.000 0.236 71 I C -0.789 175.222 176.117 -0.178 0.000 1.064 71 I CA 1.085 62.300 61.300 -0.143 0.000 1.324 71 I CB -1.366 36.683 38.000 0.081 0.000 1.044 71 I HN 0.073 nan 8.210 nan 0.000 0.399 72 P HA -0.150 nan 4.420 nan 0.000 0.218 72 P C 1.119 178.151 177.300 -0.446 0.000 1.149 72 P CA 1.630 64.536 63.100 -0.324 0.000 0.817 72 P CB -0.239 30.987 31.700 -0.791 0.000 0.785 73 N N 0.595 118.791 118.700 -0.839 0.000 2.120 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 73 N C 1.824 177.255 175.510 -0.131 0.000 1.024 73 N CA 1.672 54.386 53.050 -0.560 0.000 0.852 73 N CB -0.845 37.276 38.487 -0.609 0.000 1.003 73 N HN 0.001 nan 8.380 nan 0.000 0.424 74 A N 0.702 123.524 122.820 0.003 0.000 1.902 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 74 A C 2.406 179.991 177.584 0.001 0.000 1.181 74 A CA 1.024 53.135 52.037 0.122 0.000 0.623 74 A CB -0.664 18.449 19.000 0.189 0.000 0.818 74 A HN 0.349 nan 8.150 nan 0.000 0.443 75 I N -0.372 120.181 120.570 -0.029 0.000 2.226 75 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 75 I C 2.267 178.331 176.117 -0.088 0.000 1.100 75 I CA 1.341 62.628 61.300 -0.021 0.000 1.374 75 I CB -0.354 37.659 38.000 0.021 0.000 1.057 75 I HN 0.293 nan 8.210 nan 0.000 0.413 76 I N 0.737 121.219 120.570 -0.147 0.000 2.252 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 76 I C 2.716 178.687 176.117 -0.243 0.000 1.102 76 I CA 1.545 62.624 61.300 -0.368 0.000 1.385 76 I CB -0.930 36.870 38.000 -0.333 0.000 1.064 76 I HN 0.254 nan 8.210 nan 0.000 0.414 77 G N 1.144 109.866 108.800 -0.130 0.000 2.440 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 77 G C 1.721 176.584 174.900 -0.061 0.000 1.154 77 G CA 0.704 45.759 45.100 -0.076 0.000 0.767 77 G HN 0.263 nan 8.290 nan 0.000 0.552 78 L N -0.137 121.050 121.223 -0.061 0.000 2.027 78 L HA -0.003 4.336 4.340 -0.000 0.000 0.206 78 L C 2.970 179.803 176.870 -0.062 0.000 1.074 78 L CA 0.928 55.740 54.840 -0.047 0.000 0.745 78 L CB -0.315 41.723 42.059 -0.034 0.000 0.898 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 E N -0.035 120.097 120.200 -0.113 0.000 2.097 79 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 79 E C 2.114 178.681 176.600 -0.054 0.000 1.000 79 E CA 2.107 58.440 56.400 -0.113 0.000 0.804 79 E CB -0.325 29.175 29.700 -0.333 0.000 0.740 79 E HN 0.569 nan 8.360 nan 0.000 0.454 80 T N -3.412 111.094 114.554 -0.080 0.000 3.129 80 T HA 0.265 4.614 4.350 -0.000 0.000 0.251 80 T C 1.473 176.170 174.700 -0.004 0.000 1.117 80 T CA 0.809 62.902 62.100 -0.011 0.000 1.034 80 T CB 0.392 69.254 68.868 -0.011 0.000 0.968 80 T HN 0.262 nan 8.240 nan 0.000 0.526 81 G N 0.533 109.323 108.800 -0.017 0.000 2.179 81 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.260 81 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.260 81 G C 0.924 175.816 174.900 -0.014 0.000 0.977 81 G CA 0.279 45.370 45.100 -0.014 0.000 0.641 81 G HN 0.504 nan 8.290 nan 0.000 0.533 82 V N 0.598 120.506 119.914 -0.010 0.000 2.332 82 V HA 0.008 4.128 4.120 -0.000 0.000 0.248 82 V C 1.747 177.843 176.094 0.002 0.000 1.055 82 V CA 1.976 64.276 62.300 0.000 0.000 1.038 82 V CB -0.186 31.640 31.823 0.006 0.000 0.651 82 V HN 0.518 nan 8.190 nan 0.000 0.450 83 I N 0.825 121.397 120.570 0.002 0.000 2.301 83 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 83 I C 1.339 177.433 176.117 -0.039 0.000 1.046 83 I CA 0.090 61.392 61.300 0.003 0.000 1.282 83 I CB 0.975 39.012 38.000 0.062 0.000 1.409 83 I HN 0.093 nan 8.210 nan 0.000 0.484 84 K N 5.707 126.063 120.400 -0.073 0.000 2.097 84 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 84 K C 0.237 176.803 176.600 -0.057 0.000 1.049 84 K CA 1.552 57.802 56.287 -0.062 0.000 0.933 84 K CB 0.223 32.681 32.500 -0.071 0.000 0.717 84 K HN 0.893 nan 8.250 nan 0.000 0.442 85 N N -2.863 115.794 118.700 -0.073 0.000 3.339 85 N HA -0.076 4.663 4.740 -0.000 0.000 0.275 85 N C -0.038 175.403 175.510 -0.114 0.000 1.514 85 N CA -0.558 52.443 53.050 -0.082 0.000 0.879 85 N CB 0.430 38.873 38.487 -0.073 0.000 1.557 85 N HN -0.046 nan 8.380 nan 0.000 0.524 86 E N -0.775 119.309 120.200 -0.194 0.000 2.169 86 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 86 E C -0.000 176.416 176.600 -0.307 0.000 1.016 86 E CA 1.815 58.027 56.400 -0.312 0.000 0.817 86 E CB -0.247 29.125 29.700 -0.546 0.000 0.736 86 E HN 0.666 nan 8.360 nan 0.000 0.462 87 H N -0.873 118.186 119.070 -0.018 0.000 2.505 87 H HA 0.150 4.706 4.556 -0.000 0.000 0.286 87 H C -0.159 175.119 175.328 -0.084 0.000 1.072 87 H CA -0.447 55.584 56.048 -0.028 0.000 1.141 87 H CB 0.390 30.140 29.762 -0.020 0.000 1.550 87 H HN 0.081 nan 8.280 nan 0.000 0.547 88 Q N 1.712 121.465 119.800 -0.079 0.000 2.283 88 Q HA 0.051 4.391 4.340 -0.000 0.000 0.301 88 Q C -0.758 175.013 176.000 -0.382 0.000 1.063 88 Q CA 0.059 55.694 55.803 -0.280 0.000 0.952 88 Q CB 0.573 29.045 28.738 -0.444 0.000 1.166 88 Q HN 0.148 nan 8.270 nan 0.000 0.381 89 V N 5.959 125.660 119.914 -0.355 0.000 2.435 89 V HA 0.353 4.472 4.120 -0.000 0.000 0.290 89 V C -0.673 175.187 176.094 -0.390 0.000 1.030 89 V CA -0.515 61.639 62.300 -0.244 0.000 0.881 89 V CB 0.832 32.615 31.823 -0.067 0.000 0.983 89 V HN 0.686 nan 8.190 nan 0.000 0.445 90 F N 4.020 123.979 119.950 0.015 0.000 2.350 90 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 90 F C 0.810 176.648 175.800 0.063 0.000 1.122 90 F CA -0.541 57.465 58.000 0.010 0.000 1.139 90 F CB 0.640 39.621 39.000 -0.032 0.000 1.220 90 F HN 0.275 nan 8.300 nan 0.000 0.499 91 K N 2.722 123.227 120.400 0.175 0.000 2.276 91 K HA 0.029 4.348 4.320 -0.000 0.000 0.283 91 K C -0.524 176.232 176.600 0.260 0.000 1.044 91 K CA -0.632 55.760 56.287 0.175 0.000 0.944 91 K CB 0.943 33.497 32.500 0.091 0.000 1.012 91 K HN 0.592 nan 8.250 nan 0.000 0.472 92 W N 5.142 126.494 121.300 0.086 0.000 2.253 92 W HA -0.008 4.652 4.660 -0.000 0.000 0.322 92 W C 0.683 177.241 176.519 0.066 0.000 1.342 92 W CA -0.573 56.823 57.345 0.085 0.000 1.218 92 W CB 0.413 29.929 29.460 0.093 0.000 1.205 92 W HN 0.650 nan 8.180 nan 0.000 0.551 93 D N 2.999 123.279 120.400 -0.199 0.000 2.363 93 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 93 D C 1.665 177.536 176.300 -0.716 0.000 1.020 93 D CA 0.674 54.474 54.000 -0.334 0.000 0.892 93 D CB -0.427 40.292 40.800 -0.135 0.000 0.900 93 D HN 0.775 nan 8.370 nan 0.000 0.531 94 G N -0.013 107.738 108.800 -1.748 0.000 2.179 94 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 94 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 94 G C 0.169 174.510 174.900 -0.932 0.000 0.977 94 G CA 0.425 44.397 45.100 -1.880 0.000 0.641 94 G HN 0.517 nan 8.290 nan 0.000 0.533 95 K N 0.715 120.842 120.400 -0.454 0.000 2.095 95 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 95 K C -2.564 174.247 176.600 0.351 0.000 0.977 95 K CA -2.175 54.117 56.287 0.009 0.000 0.900 95 K CB 1.142 33.647 32.500 0.010 0.000 1.060 95 K HN -0.066 nan 8.250 nan 0.000 0.449 96 P HA -0.011 nan 4.420 nan 0.000 0.264 96 P C -0.832 176.651 177.300 0.306 0.000 1.183 96 P CA 0.428 63.704 63.100 0.292 0.000 0.763 96 P CB 0.516 32.317 31.700 0.168 0.000 0.807 97 R N 1.878 122.548 120.500 0.283 0.000 2.778 97 R HA 0.576 4.916 4.340 -0.000 0.000 0.277 97 R C 1.273 177.660 176.300 0.145 0.000 0.977 97 R CA -0.783 55.483 56.100 0.277 0.000 0.950 97 R CB 1.446 31.960 30.300 0.357 0.000 1.165 97 R HN 0.371 nan 8.270 nan 0.000 0.474 98 A N 2.360 125.282 122.820 0.171 0.000 1.940 98 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 98 A C 0.609 178.023 177.584 -0.285 0.000 1.176 98 A CA 1.416 53.444 52.037 -0.015 0.000 0.631 98 A CB -0.050 18.997 19.000 0.078 0.000 0.814 98 A HN 0.384 nan 8.150 nan 0.000 0.446 99 M N -1.787 117.437 119.600 -0.626 0.000 2.383 99 M HA 0.329 4.809 4.480 -0.000 0.000 0.325 99 M C 0.445 176.446 176.300 -0.499 0.000 1.092 99 M CA -0.486 54.337 55.300 -0.795 0.000 0.961 99 M CB 1.606 33.241 32.600 -1.608 0.000 1.672 99 M HN 0.123 nan 8.290 nan 0.000 0.438 100 K N 1.694 121.896 120.400 -0.330 0.000 2.152 100 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 100 K C 1.845 178.308 176.600 -0.228 0.000 1.048 100 K CA 1.596 57.745 56.287 -0.231 0.000 0.933 100 K CB 0.265 32.668 32.500 -0.162 0.000 0.721 100 K HN 0.607 nan 8.250 nan 0.000 0.447 101 Q N -0.776 118.878 119.800 -0.244 0.000 2.364 101 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 101 Q C 0.799 176.836 176.000 0.062 0.000 0.977 101 Q CA 0.991 56.731 55.803 -0.105 0.000 0.885 101 Q CB -0.264 28.433 28.738 -0.068 0.000 0.941 101 Q HN 0.424 nan 8.270 nan 0.000 0.464 102 W N 1.636 122.847 121.300 -0.148 0.000 3.197 102 W HA 0.236 4.895 4.660 -0.000 0.000 0.274 102 W C 0.194 176.479 176.519 -0.389 0.000 1.297 102 W CA -0.638 56.608 57.345 -0.165 0.000 1.662 102 W CB 0.100 29.512 29.460 -0.080 0.000 1.106 102 W HN 0.182 nan 8.180 nan 0.000 0.663 103 E N 1.905 121.848 120.200 -0.428 0.000 2.110 103 E HA 0.204 4.554 4.350 -0.000 0.000 0.300 103 E C 0.338 176.177 176.600 -1.268 0.000 1.278 103 E CA 0.002 55.583 56.400 -1.365 0.000 1.365 103 E CB -0.245 28.742 29.700 -1.188 0.000 1.283 103 E HN 0.178 nan 8.360 nan 0.000 0.490 104 R N -0.636 119.487 120.500 -0.629 0.000 2.765 104 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 104 R C -1.618 174.757 176.300 0.124 0.000 1.028 104 R CA -1.055 54.987 56.100 -0.096 0.000 0.860 104 R CB 0.519 30.780 30.300 -0.065 0.000 1.270 104 R HN -0.169 nan 8.270 nan 0.000 0.484 105 D N 1.303 121.824 120.400 0.201 0.000 2.424 105 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 105 D C -0.328 176.066 176.300 0.157 0.000 1.134 105 D CA 0.364 54.481 54.000 0.195 0.000 0.881 105 D CB 0.763 41.660 40.800 0.161 0.000 1.191 105 D HN 0.324 nan 8.370 nan 0.000 0.445 106 L N 1.141 122.483 121.223 0.198 0.000 2.401 106 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 106 L C 0.864 177.901 176.870 0.278 0.000 0.991 106 L CA -0.939 54.023 54.840 0.202 0.000 0.818 106 L CB 2.125 44.288 42.059 0.174 0.000 1.321 106 L HN 0.371 nan 8.230 nan 0.000 0.413 107 T N -1.446 113.241 114.554 0.222 0.000 2.754 107 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 107 T C 0.916 175.826 174.700 0.350 0.000 0.997 107 T CA -0.501 61.747 62.100 0.247 0.000 0.982 107 T CB 0.917 69.888 68.868 0.171 0.000 1.027 107 T HN 0.479 nan 8.240 nan 0.000 0.529 108 L N 0.284 121.730 121.223 0.372 0.000 2.017 108 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 108 L C 2.936 179.928 176.870 0.204 0.000 1.073 108 L CA 1.798 56.841 54.840 0.339 0.000 0.745 108 L CB -0.905 41.333 42.059 0.298 0.000 0.894 108 L HN 0.832 nan 8.230 nan 0.000 0.432 109 R N -0.711 119.890 120.500 0.168 0.000 2.081 109 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 109 R C 2.171 178.542 176.300 0.117 0.000 1.131 109 R CA 1.473 57.648 56.100 0.125 0.000 0.960 109 R CB -0.846 29.516 30.300 0.103 0.000 0.856 109 R HN 0.544 nan 8.270 nan 0.000 0.436 110 G N 0.053 108.930 108.800 0.127 0.000 2.446 110 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 110 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 110 G C 1.536 176.505 174.900 0.115 0.000 1.168 110 G CA 0.869 46.039 45.100 0.116 0.000 0.771 110 G HN 0.499 nan 8.290 nan 0.000 0.551 111 A N 0.581 123.470 122.820 0.115 0.000 1.902 111 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 111 A C 2.419 180.084 177.584 0.135 0.000 1.181 111 A CA 1.333 53.421 52.037 0.085 0.000 0.623 111 A CB -0.334 18.628 19.000 -0.063 0.000 0.818 111 A HN 0.396 nan 8.150 nan 0.000 0.443 112 I N -0.692 119.966 120.570 0.146 0.000 2.202 112 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 112 I C 2.661 178.797 176.117 0.031 0.000 1.091 112 I CA 1.119 62.430 61.300 0.019 0.000 1.368 112 I CB -0.296 37.721 38.000 0.029 0.000 1.058 112 I HN 0.348 nan 8.210 nan 0.000 0.410 113 Q N 0.186 120.029 119.800 0.072 0.000 2.172 113 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 113 Q C 2.170 178.236 176.000 0.110 0.000 0.964 113 Q CA 1.610 57.461 55.803 0.081 0.000 0.855 113 Q CB -0.192 28.591 28.738 0.075 0.000 0.918 113 Q HN 0.590 nan 8.270 nan 0.000 0.444 114 V N -3.313 116.684 119.914 0.139 0.000 3.647 114 V HA 0.234 4.353 4.120 -0.000 0.000 0.279 114 V C 0.780 177.074 176.094 0.333 0.000 1.314 114 V CA 0.441 62.876 62.300 0.226 0.000 1.125 114 V CB 0.270 32.253 31.823 0.266 0.000 0.907 114 V HN 0.196 nan 8.190 nan 0.000 0.434 115 S N 0.672 116.471 115.700 0.165 0.000 3.711 115 S HA -0.199 4.271 4.470 -0.000 0.000 0.374 115 S C 0.645 175.170 174.600 -0.124 0.000 0.969 115 S CA 0.472 58.726 58.200 0.090 0.000 1.198 115 S CB -1.557 61.768 63.200 0.207 0.000 0.903 115 S HN 2.065 nan 8.310 nan 0.000 0.493 116 A N 1.775 124.348 122.820 -0.411 0.000 2.981 116 A HA 0.428 4.748 4.320 -0.000 0.000 0.280 116 A C 1.467 178.586 177.584 -0.775 0.000 1.797 116 A CA 0.654 51.982 52.037 -1.182 0.000 1.456 116 A CB -0.442 18.184 19.000 -0.624 0.000 1.057 116 A HN 0.702 nan 8.150 nan 0.000 0.602 117 T N 3.272 117.261 114.554 -0.943 0.000 2.653 117 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 117 T C -0.300 174.290 174.700 -0.183 0.000 1.035 117 T CA 2.260 64.151 62.100 -0.349 0.000 1.154 117 T CB -0.928 67.810 68.868 -0.217 0.000 0.862 117 T HN 0.633 nan 8.240 nan 0.000 0.441 118 P HA -0.007 nan 4.420 nan 0.000 0.218 118 P C 1.645 178.913 177.300 -0.054 0.000 1.148 118 P CA 0.731 63.786 63.100 -0.074 0.000 0.822 118 P CB -0.283 31.417 31.700 0.001 0.000 0.784 119 V N -0.785 119.040 119.914 -0.148 0.000 2.295 119 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 119 V C 2.438 178.339 176.094 -0.321 0.000 1.049 119 V CA 1.872 64.020 62.300 -0.254 0.000 1.024 119 V CB -1.478 30.078 31.823 -0.446 0.000 0.648 119 V HN -0.054 nan 8.190 nan 0.000 0.447 120 F N -0.080 119.750 119.950 -0.199 0.000 2.325 120 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 120 F C 2.565 178.415 175.800 0.083 0.000 1.090 120 F CA 1.174 59.109 58.000 -0.108 0.000 1.392 120 F CB -0.328 38.597 39.000 -0.125 0.000 1.053 120 F HN 0.150 nan 8.300 nan 0.000 0.521 121 Q N -0.371 119.601 119.800 0.287 0.000 2.119 121 Q HA -0.264 4.076 4.340 -0.000 0.000 0.201 121 Q C 2.119 178.231 176.000 0.186 0.000 0.972 121 Q CA 1.537 57.522 55.803 0.303 0.000 0.847 121 Q CB -0.260 28.575 28.738 0.161 0.000 0.903 121 Q HN 0.301 nan 8.270 nan 0.000 0.433 122 Q N 1.021 120.876 119.800 0.090 0.000 2.119 122 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 122 Q C 1.729 177.762 176.000 0.055 0.000 0.972 122 Q CA 1.268 57.112 55.803 0.068 0.000 0.847 122 Q CB -0.146 28.622 28.738 0.051 0.000 0.903 122 Q HN 0.396 nan 8.270 nan 0.000 0.433 123 I N 0.254 120.818 120.570 -0.009 0.000 2.163 123 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 123 I C 2.235 178.387 176.117 0.059 0.000 1.085 123 I CA 1.230 62.514 61.300 -0.027 0.000 1.347 123 I CB -0.596 37.283 38.000 -0.202 0.000 1.044 123 I HN 0.311 nan 8.210 nan 0.000 0.408 124 A N 0.803 123.706 122.820 0.138 0.000 1.883 124 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 124 A C 2.383 180.100 177.584 0.221 0.000 1.186 124 A CA 1.757 53.937 52.037 0.238 0.000 0.624 124 A CB -0.678 18.582 19.000 0.433 0.000 0.822 124 A HN 0.333 nan 8.150 nan 0.000 0.444 125 R N -0.381 120.232 120.500 0.189 0.000 2.103 125 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 125 R C 2.096 178.460 176.300 0.106 0.000 1.142 125 R CA 1.783 57.969 56.100 0.143 0.000 0.960 125 R CB -0.344 30.024 30.300 0.112 0.000 0.858 125 R HN 0.706 nan 8.270 nan 0.000 0.439 126 E N -0.037 120.215 120.200 0.087 0.000 2.158 126 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 126 E C 2.064 178.700 176.600 0.060 0.000 0.982 126 E CA 0.782 57.220 56.400 0.063 0.000 0.823 126 E CB 0.122 29.852 29.700 0.049 0.000 0.766 126 E HN 0.078 nan 8.360 nan 0.000 0.468 127 V N 0.714 120.670 119.914 0.070 0.000 2.255 127 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 127 V C 1.209 177.351 176.094 0.080 0.000 1.051 127 V CA 1.557 63.897 62.300 0.067 0.000 1.018 127 V CB -1.110 30.758 31.823 0.075 0.000 0.641 127 V HN 0.543 nan 8.190 nan 0.000 0.445 128 G N 0.078 108.939 108.800 0.103 0.000 2.730 128 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.686 128 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.686 128 G C 0.326 175.274 174.900 0.081 0.000 1.343 128 G CA 0.052 45.205 45.100 0.089 0.000 0.826 128 G HN 0.349 nan 8.290 nan 0.000 0.582 129 E N -0.121 120.113 120.200 0.056 0.000 2.051 129 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 129 E C 2.714 179.309 176.600 -0.007 0.000 0.991 129 E CA 1.793 58.202 56.400 0.016 0.000 0.799 129 E CB -0.661 29.040 29.700 0.001 0.000 0.748 129 E HN 0.573 nan 8.360 nan 0.000 0.449 130 V N 1.907 121.823 119.914 0.003 0.000 2.261 130 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 130 V C 2.654 178.746 176.094 -0.003 0.000 1.047 130 V CA 2.195 64.489 62.300 -0.010 0.000 1.015 130 V CB -0.577 31.241 31.823 -0.007 0.000 0.642 130 V HN 0.197 nan 8.190 nan 0.000 0.446 131 R N -0.925 119.596 120.500 0.035 0.000 2.092 131 R HA -0.155 4.184 4.340 -0.000 0.000 0.231 131 R C 2.243 178.621 176.300 0.130 0.000 1.119 131 R CA 1.768 57.922 56.100 0.091 0.000 0.970 131 R CB -0.427 29.950 30.300 0.129 0.000 0.864 131 R HN 0.408 nan 8.270 nan 0.000 0.440 132 M N 1.033 120.683 119.600 0.084 0.000 2.086 132 M HA -0.194 4.285 4.480 -0.000 0.000 0.261 132 M C 2.234 178.535 176.300 0.001 0.000 1.067 132 M CA 1.785 57.132 55.300 0.078 0.000 1.116 132 M CB -0.245 32.411 32.600 0.094 0.000 1.348 132 M HN -0.083 nan 8.290 nan 0.000 0.407 133 Q N 0.492 120.256 119.800 -0.059 0.000 2.061 133 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 133 Q C 2.064 178.010 176.000 -0.090 0.000 0.984 133 Q CA 2.642 58.390 55.803 -0.091 0.000 0.846 133 Q CB -0.476 28.207 28.738 -0.092 0.000 0.902 133 Q HN 0.643 nan 8.270 nan 0.000 0.421 134 K N -1.329 119.006 120.400 -0.107 0.000 2.026 134 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 134 K C 1.880 178.292 176.600 -0.313 0.000 1.048 134 K CA 1.536 57.702 56.287 -0.202 0.000 0.929 134 K CB -0.379 31.974 32.500 -0.245 0.000 0.713 134 K HN 0.291 nan 8.250 nan 0.000 0.439 135 Y N 1.437 121.573 120.300 -0.273 0.000 2.200 135 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 135 Y C 2.153 177.667 175.900 -0.644 0.000 1.137 135 Y CA 1.277 59.036 58.100 -0.569 0.000 1.163 135 Y CB -0.149 37.928 38.460 -0.638 0.000 0.988 135 Y HN 0.009 nan 8.280 nan 0.000 0.518 136 L N -0.341 120.787 121.223 -0.159 0.000 2.083 136 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 136 L C 2.196 179.101 176.870 0.058 0.000 1.083 136 L CA 1.493 56.341 54.840 0.013 0.000 0.752 136 L CB -0.535 41.591 42.059 0.112 0.000 0.899 136 L HN 0.200 nan 8.230 nan 0.000 0.433 137 K N 0.410 120.795 120.400 -0.025 0.000 2.026 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 137 K C 2.143 178.752 176.600 0.014 0.000 1.048 137 K CA 1.374 57.656 56.287 -0.007 0.000 0.929 137 K CB -0.099 32.372 32.500 -0.048 0.000 0.713 137 K HN 0.210 nan 8.250 nan 0.000 0.439 138 K N -0.082 120.277 120.400 -0.067 0.000 2.103 138 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 138 K C 1.653 178.411 176.600 0.264 0.000 1.048 138 K CA 1.148 57.436 56.287 0.002 0.000 0.930 138 K CB -0.055 32.355 32.500 -0.149 0.000 0.716 138 K HN 0.057 nan 8.250 nan 0.000 0.444 139 F N 1.039 121.084 119.950 0.158 0.000 2.811 139 F HA 0.111 4.638 4.527 -0.000 0.000 0.301 139 F C 0.715 176.649 175.800 0.223 0.000 1.151 139 F CA -0.306 57.842 58.000 0.246 0.000 1.412 139 F CB -0.612 38.583 39.000 0.325 0.000 1.113 139 F HN -0.196 nan 8.300 nan 0.000 0.579 140 S N -0.115 115.771 115.700 0.310 0.000 3.559 140 S HA -0.304 4.166 4.470 -0.000 0.000 0.369 140 S C -0.101 174.614 174.600 0.192 0.000 0.987 140 S CA 0.141 58.457 58.200 0.193 0.000 1.187 140 S CB -2.474 60.809 63.200 0.138 0.000 0.914 140 S HN 0.478 nan 8.310 nan 0.000 0.480 141 Y N 2.301 122.663 120.300 0.103 0.000 2.600 141 Y HA 0.440 4.990 4.550 -0.000 0.000 0.351 141 Y C 1.188 177.109 175.900 0.034 0.000 1.042 141 Y CA 1.068 59.181 58.100 0.021 0.000 1.333 141 Y CB -0.289 38.180 38.460 0.015 0.000 1.172 141 Y HN 0.654 nan 8.280 nan 0.000 0.517 142 G N 4.733 113.386 108.800 -0.245 0.000 2.566 142 G HA2 -0.461 3.498 3.960 -0.000 0.000 0.280 142 G HA3 -0.461 3.498 3.960 -0.000 0.000 0.280 142 G C 0.739 175.632 174.900 -0.011 0.000 1.225 142 G CA 0.482 45.495 45.100 -0.145 0.000 0.966 142 G HN 0.908 nan 8.290 nan 0.000 0.560 143 N N 0.897 119.607 118.700 0.018 0.000 2.521 143 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 143 N C 1.191 176.726 175.510 0.042 0.000 1.146 143 N CA 1.459 54.524 53.050 0.026 0.000 0.893 143 N CB -0.156 38.343 38.487 0.020 0.000 0.975 143 N HN 1.060 nan 8.380 nan 0.000 0.451 144 Q N -1.282 118.567 119.800 0.082 0.000 2.480 144 Q HA -0.266 4.074 4.340 -0.000 0.000 0.265 144 Q C -0.975 175.031 176.000 0.010 0.000 1.072 144 Q CA 0.946 56.794 55.803 0.075 0.000 1.018 144 Q CB -2.527 26.242 28.738 0.053 0.000 1.433 144 Q HN 0.707 nan 8.270 nan 0.000 0.513 145 N N 0.787 119.498 118.700 0.018 0.000 2.420 145 N HA 0.381 5.121 4.740 -0.000 0.000 0.249 145 N C 0.737 176.203 175.510 -0.073 0.000 1.033 145 N CA -0.166 52.873 53.050 -0.019 0.000 0.944 145 N CB 0.516 39.012 38.487 0.016 0.000 1.113 145 N HN 0.390 nan 8.380 nan 0.000 0.502 146 I N 0.310 120.744 120.570 -0.227 0.000 3.904 146 I HA 0.320 4.490 4.170 -0.000 0.000 0.333 146 I C -0.180 175.805 176.117 -0.220 0.000 1.361 146 I CA -0.518 60.448 61.300 -0.557 0.000 1.116 146 I CB 0.308 37.713 38.000 -0.992 0.000 1.028 146 I HN 0.174 nan 8.210 nan 0.000 0.398 147 S N 1.680 117.346 115.700 -0.057 0.000 2.579 147 S HA 0.497 4.966 4.470 -0.000 0.000 0.275 147 S C 1.191 175.837 174.600 0.076 0.000 1.345 147 S CA 0.508 58.713 58.200 0.007 0.000 1.031 147 S CB 1.050 64.253 63.200 0.003 0.000 0.892 147 S HN 0.810 nan 8.310 nan 0.000 0.529 148 G N 0.192 109.031 108.800 0.064 0.000 2.175 148 G HA2 0.306 4.266 3.960 -0.000 0.000 0.182 148 G HA3 0.306 4.266 3.960 -0.000 0.000 0.182 148 G C 0.392 175.331 174.900 0.064 0.000 1.003 148 G CA -0.243 44.892 45.100 0.058 0.000 0.666 148 G HN 1.761 nan 8.290 nan 0.000 0.506 149 G N -1.296 107.565 108.800 0.102 0.000 3.055 149 G HA2 0.255 4.215 3.960 -0.000 0.000 0.685 149 G HA3 0.255 4.215 3.960 -0.000 0.000 0.685 149 G C 0.413 175.456 174.900 0.238 0.000 1.212 149 G CA -0.058 45.107 45.100 0.108 0.000 0.822 149 G HN 1.315 nan 8.290 nan 0.000 0.610 150 I N 1.037 121.749 120.570 0.237 0.000 2.335 150 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 150 I C 2.092 178.505 176.117 0.495 0.000 1.129 150 I CA 2.502 64.036 61.300 0.390 0.000 1.402 150 I CB -0.011 38.137 38.000 0.246 0.000 1.069 150 I HN 0.663 nan 8.210 nan 0.000 0.424 151 D N -0.377 120.158 120.400 0.224 0.000 2.363 151 D HA -0.029 4.610 4.640 -0.000 0.000 0.214 151 D C 1.095 177.152 176.300 -0.404 0.000 1.093 151 D CA 0.242 54.298 54.000 0.093 0.000 0.837 151 D CB -0.308 40.542 40.800 0.085 0.000 0.948 151 D HN 0.572 nan 8.370 nan 0.000 0.507 152 K N -0.117 119.989 120.400 -0.489 0.000 2.582 152 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 152 K C 0.934 177.118 176.600 -0.694 0.000 1.221 152 K CA -0.394 55.415 56.287 -0.796 0.000 1.048 152 K CB -0.923 31.332 32.500 -0.408 0.000 1.011 152 K HN 0.074 nan 8.250 nan 0.000 0.597 153 F N 1.223 120.999 119.950 -0.290 0.000 2.269 153 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 153 F C 1.688 177.431 175.800 -0.096 0.000 1.082 153 F CA 0.496 58.434 58.000 -0.103 0.000 1.360 153 F CB -0.786 38.227 39.000 0.022 0.000 1.041 153 F HN 0.218 nan 8.300 nan 0.000 0.512 154 W N 0.102 120.957 121.300 -0.741 0.000 3.197 154 W HA 0.419 5.078 4.660 -0.000 0.000 0.274 154 W C 0.833 177.204 176.519 -0.247 0.000 1.297 154 W CA -0.121 56.904 57.345 -0.534 0.000 1.662 154 W CB -0.596 28.229 29.460 -1.059 0.000 1.106 154 W HN 0.038 nan 8.180 nan 0.000 0.663 155 L N 0.889 121.679 121.223 -0.722 0.000 2.349 155 L HA 0.199 4.539 4.340 -0.000 0.000 0.200 155 L C 2.130 178.847 176.870 -0.255 0.000 1.064 155 L CA 1.419 55.950 54.840 -0.515 0.000 0.821 155 L CB -0.108 41.506 42.059 -0.743 0.000 1.027 155 L HN 0.131 nan 8.230 nan 0.000 0.476 156 E N -0.900 119.152 120.200 -0.247 0.000 2.702 156 E HA 0.218 4.568 4.350 -0.000 0.000 0.225 156 E C 0.879 177.439 176.600 -0.067 0.000 0.942 156 E CA 0.120 56.444 56.400 -0.125 0.000 1.210 156 E CB 0.310 29.935 29.700 -0.125 0.000 1.143 156 E HN 0.145 nan 8.360 nan 0.000 0.544 157 G N 0.806 109.572 108.800 -0.057 0.000 2.714 157 G HA2 0.081 4.040 3.960 -0.000 0.000 0.197 157 G HA3 0.081 4.040 3.960 -0.000 0.000 0.197 157 G C 0.573 175.508 174.900 0.058 0.000 1.449 157 G CA -0.192 44.921 45.100 0.022 0.000 1.065 157 G HN -0.006 nan 8.290 nan 0.000 0.575 158 Q N -0.929 118.926 119.800 0.092 0.000 2.319 158 Q HA 0.203 4.543 4.340 -0.000 0.000 0.202 158 Q C 0.420 176.481 176.000 0.102 0.000 0.896 158 Q CA -0.507 55.342 55.803 0.076 0.000 0.942 158 Q CB 0.232 28.999 28.738 0.049 0.000 1.083 158 Q HN 0.252 nan 8.270 nan 0.000 0.510 159 L N 2.388 123.711 121.223 0.167 0.000 2.455 159 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 159 L C -0.421 176.548 176.870 0.165 0.000 1.174 159 L CA 0.728 55.684 54.840 0.193 0.000 0.869 159 L CB 0.307 42.557 42.059 0.319 0.000 1.130 159 L HN -0.088 nan 8.230 nan 0.000 0.474 160 R N 6.117 126.696 120.500 0.132 0.000 2.651 160 R HA 0.609 4.949 4.340 -0.000 0.000 0.278 160 R C -1.390 174.957 176.300 0.077 0.000 1.010 160 R CA -0.706 55.467 56.100 0.123 0.000 0.896 160 R CB 1.958 32.292 30.300 0.057 0.000 1.211 160 R HN 0.786 nan 8.270 nan 0.000 0.456 161 I N 0.462 121.105 120.570 0.122 0.000 2.802 161 I HA 0.337 4.507 4.170 -0.000 0.000 0.298 161 I C -0.241 176.020 176.117 0.240 0.000 1.176 161 I CA -0.385 60.921 61.300 0.010 0.000 1.025 161 I CB 2.357 40.168 38.000 -0.315 0.000 1.243 161 I HN 0.805 nan 8.210 nan 0.000 0.424 162 S N 5.080 120.882 115.700 0.170 0.000 2.672 162 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 162 S C 1.080 175.915 174.600 0.392 0.000 1.207 162 S CA 0.022 58.399 58.200 0.295 0.000 1.002 162 S CB 1.741 65.025 63.200 0.141 0.000 0.998 162 S HN 0.858 nan 8.310 nan 0.000 0.542 163 A N 1.231 124.318 122.820 0.444 0.000 1.908 163 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 163 A C 2.135 179.857 177.584 0.230 0.000 1.181 163 A CA 1.824 54.109 52.037 0.413 0.000 0.627 163 A CB -1.432 17.755 19.000 0.310 0.000 0.818 163 A HN 0.819 nan 8.150 nan 0.000 0.445 164 V N 0.427 120.434 119.914 0.155 0.000 2.295 164 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 164 V C 2.339 178.468 176.094 0.059 0.000 1.049 164 V CA 2.352 64.706 62.300 0.089 0.000 1.024 164 V CB -1.089 30.772 31.823 0.062 0.000 0.648 164 V HN 0.781 nan 8.190 nan 0.000 0.447 165 N N -0.804 117.925 118.700 0.049 0.000 2.166 165 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 165 N C 2.003 177.515 175.510 0.003 0.000 1.019 165 N CA 0.950 53.998 53.050 -0.003 0.000 0.856 165 N CB 0.013 38.461 38.487 -0.066 0.000 0.993 165 N HN 0.473 nan 8.380 nan 0.000 0.426 166 Q N 0.230 120.042 119.800 0.019 0.000 2.061 166 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 166 Q C 2.411 178.464 176.000 0.088 0.000 0.984 166 Q CA 1.788 57.621 55.803 0.049 0.000 0.846 166 Q CB -0.426 28.337 28.738 0.041 0.000 0.902 166 Q HN 0.517 nan 8.270 nan 0.000 0.421 167 V N -1.568 118.380 119.914 0.056 0.000 2.427 167 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 167 V C 1.849 177.844 176.094 -0.165 0.000 1.051 167 V CA 1.704 63.992 62.300 -0.020 0.000 1.048 167 V CB -0.727 31.116 31.823 0.033 0.000 0.666 167 V HN 0.190 nan 8.190 nan 0.000 0.456 168 E N 0.176 120.324 120.200 -0.087 0.000 2.051 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 168 E C 1.923 178.449 176.600 -0.123 0.000 0.991 168 E CA 1.733 58.059 56.400 -0.123 0.000 0.799 168 E CB -0.340 29.336 29.700 -0.040 0.000 0.748 168 E HN 0.689 nan 8.360 nan 0.000 0.449 169 F N 1.385 121.237 119.950 -0.164 0.000 2.134 169 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 169 F C 1.866 177.529 175.800 -0.228 0.000 1.097 169 F CA 1.298 59.211 58.000 -0.145 0.000 1.264 169 F CB -0.142 38.839 39.000 -0.031 0.000 1.001 169 F HN -0.081 nan 8.300 nan 0.000 0.479 170 L N 0.020 121.072 121.223 -0.286 0.000 2.093 170 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 170 L C 2.545 178.981 176.870 -0.723 0.000 1.085 170 L CA 1.729 56.318 54.840 -0.418 0.000 0.755 170 L CB -0.849 41.183 42.059 -0.045 0.000 0.904 170 L HN 0.242 nan 8.230 nan 0.000 0.435 171 E N 0.080 119.710 120.200 -0.951 0.000 2.058 171 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 171 E C 2.245 178.481 176.600 -0.608 0.000 0.997 171 E CA 1.674 57.339 56.400 -1.225 0.000 0.801 171 E CB 0.105 29.105 29.700 -1.167 0.000 0.746 171 E HN 0.370 nan 8.360 nan 0.000 0.450 172 S N 0.791 116.190 115.700 -0.502 0.000 2.370 172 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 172 S C 1.850 176.178 174.600 -0.453 0.000 1.033 172 S CA 1.154 59.118 58.200 -0.394 0.000 1.011 172 S CB -0.372 62.633 63.200 -0.326 0.000 0.852 172 S HN 0.269 nan 8.310 nan 0.000 0.457 173 L N 0.882 121.732 121.223 -0.622 0.000 2.017 173 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 173 L C 2.036 178.619 176.870 -0.479 0.000 1.073 173 L CA 1.852 56.343 54.840 -0.581 0.000 0.745 173 L CB -1.100 40.557 42.059 -0.670 0.000 0.894 173 L HN 0.393 nan 8.230 nan 0.000 0.432 174 Y N 0.047 119.894 120.300 -0.756 0.000 2.114 174 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 174 Y C 2.027 177.707 175.900 -0.367 0.000 1.165 174 Y CA 2.103 59.782 58.100 -0.701 0.000 1.148 174 Y CB -0.395 37.565 38.460 -0.833 0.000 0.972 174 Y HN 0.224 nan 8.280 nan 0.000 0.504 175 L N 0.981 121.966 121.223 -0.396 0.000 2.610 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.232 175 L C 0.266 176.964 176.870 -0.288 0.000 1.149 175 L CA 0.630 55.259 54.840 -0.351 0.000 0.872 175 L CB -0.611 41.338 42.059 -0.183 0.000 0.992 175 L HN 0.328 nan 8.230 nan 0.000 0.447 176 N N 0.545 119.069 118.700 -0.294 0.000 2.721 176 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 176 N C 0.580 175.990 175.510 -0.167 0.000 1.072 176 N CA 0.941 53.861 53.050 -0.216 0.000 0.710 176 N CB -1.045 37.337 38.487 -0.175 0.000 0.993 176 N HN 0.495 nan 8.380 nan 0.000 0.547 177 K N -0.013 120.276 120.400 -0.184 0.000 2.358 177 K HA 0.250 4.570 4.320 -0.000 0.000 0.197 177 K C 0.877 177.413 176.600 -0.106 0.000 1.025 177 K CA -0.096 56.114 56.287 -0.129 0.000 1.104 177 K CB 0.511 32.935 32.500 -0.127 0.000 0.855 177 K HN 0.195 nan 8.250 nan 0.000 0.531 178 L N 1.190 122.318 121.223 -0.159 0.000 2.482 178 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 178 L C 0.508 177.425 176.870 0.079 0.000 1.228 178 L CA 0.062 54.840 54.840 -0.104 0.000 0.827 178 L CB 0.673 42.511 42.059 -0.368 0.000 1.099 178 L HN -0.027 nan 8.230 nan 0.000 0.494 179 S N 1.900 117.770 115.700 0.283 0.000 4.139 179 S HA 0.493 4.963 4.470 -0.000 0.000 0.215 179 S C 0.021 174.868 174.600 0.412 0.000 1.390 179 S CA -0.309 58.061 58.200 0.283 0.000 0.885 179 S CB -0.459 62.878 63.200 0.229 0.000 1.560 179 S HN 0.623 nan 8.310 nan 0.000 0.449 180 A N 1.588 124.570 122.820 0.270 0.000 2.601 180 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 180 A C 0.002 177.646 177.584 0.100 0.000 1.075 180 A CA -0.944 51.238 52.037 0.243 0.000 0.671 180 A CB 0.432 19.590 19.000 0.263 0.000 1.277 180 A HN 0.574 nan 8.150 nan 0.000 0.417 181 S N 0.375 116.117 115.700 0.070 0.000 2.568 181 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 181 S C 0.968 175.564 174.600 -0.006 0.000 1.338 181 S CA 0.624 58.839 58.200 0.026 0.000 1.045 181 S CB 0.825 64.035 63.200 0.018 0.000 0.873 181 S HN 0.945 nan 8.310 nan 0.000 0.516 182 K N 1.651 122.038 120.400 -0.022 0.000 2.057 182 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 182 K C 2.251 178.826 176.600 -0.042 0.000 1.049 182 K CA 1.799 58.059 56.287 -0.046 0.000 0.931 182 K CB -0.325 32.145 32.500 -0.050 0.000 0.714 182 K HN 0.928 nan 8.250 nan 0.000 0.440 183 E N 0.191 120.374 120.200 -0.028 0.000 2.085 183 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 183 E C 1.453 178.036 176.600 -0.029 0.000 0.994 183 E CA 1.404 57.788 56.400 -0.027 0.000 0.801 183 E CB -0.286 29.401 29.700 -0.022 0.000 0.743 183 E HN 0.274 nan 8.360 nan 0.000 0.453 184 N N 0.892 119.577 118.700 -0.025 0.000 2.188 184 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 184 N C 1.878 177.368 175.510 -0.034 0.000 1.018 184 N CA 1.362 54.396 53.050 -0.026 0.000 0.858 184 N CB -0.223 38.252 38.487 -0.020 0.000 0.989 184 N HN 0.408 nan 8.380 nan 0.000 0.426 185 Q N 0.365 120.135 119.800 -0.051 0.000 2.079 185 Q HA 0.019 4.358 4.340 -0.000 0.000 0.200 185 Q C 2.172 178.141 176.000 -0.051 0.000 0.974 185 Q CA 0.754 56.508 55.803 -0.083 0.000 0.840 185 Q CB -0.082 28.577 28.738 -0.131 0.000 0.898 185 Q HN 0.339 nan 8.270 nan 0.000 0.430 186 L N 0.264 121.464 121.223 -0.039 0.000 2.046 186 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 186 L C 2.292 179.173 176.870 0.018 0.000 1.077 186 L CA 1.032 55.866 54.840 -0.010 0.000 0.747 186 L CB -0.389 41.659 42.059 -0.018 0.000 0.896 186 L HN 0.258 nan 8.230 nan 0.000 0.432 187 I N -0.911 119.659 120.570 0.000 0.000 2.163 187 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 187 I C 2.392 178.529 176.117 0.034 0.000 1.085 187 I CA 1.205 62.507 61.300 0.004 0.000 1.347 187 I CB -0.290 37.695 38.000 -0.024 0.000 1.044 187 I HN 0.022 nan 8.210 nan 0.000 0.408 188 V N 0.641 120.572 119.914 0.030 0.000 2.515 188 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 188 V C 2.388 178.537 176.094 0.092 0.000 1.058 188 V CA 1.614 63.943 62.300 0.049 0.000 1.064 188 V CB -0.688 31.146 31.823 0.018 0.000 0.675 188 V HN 0.370 nan 8.190 nan 0.000 0.461 189 K N -0.052 120.415 120.400 0.113 0.000 2.026 189 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 189 K C 2.258 179.020 176.600 0.271 0.000 1.048 189 K CA 1.783 58.203 56.287 0.222 0.000 0.929 189 K CB -0.171 32.447 32.500 0.197 0.000 0.713 189 K HN 0.502 nan 8.250 nan 0.000 0.439 190 E N 0.452 120.752 120.200 0.166 0.000 2.110 190 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 190 E C 1.797 178.441 176.600 0.074 0.000 0.988 190 E CA 0.806 57.276 56.400 0.117 0.000 0.804 190 E CB 0.009 29.759 29.700 0.084 0.000 0.745 190 E HN 0.315 nan 8.360 nan 0.000 0.458 191 A N 0.498 123.367 122.820 0.082 0.000 2.070 191 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 191 A C 1.942 179.555 177.584 0.048 0.000 1.159 191 A CA 0.806 52.885 52.037 0.070 0.000 0.656 191 A CB -0.257 18.794 19.000 0.086 0.000 0.800 191 A HN 0.274 nan 8.150 nan 0.000 0.453 192 L N -0.298 120.959 121.223 0.057 0.000 2.567 192 L HA 0.096 4.435 4.340 -0.000 0.000 0.225 192 L C 0.068 176.865 176.870 -0.122 0.000 1.119 192 L CA -0.353 54.492 54.840 0.009 0.000 0.871 192 L CB 0.285 42.367 42.059 0.039 0.000 1.036 192 L HN 0.043 nan 8.230 nan 0.000 0.459 193 V N 0.923 120.710 119.914 -0.210 0.000 2.540 193 V HA -0.061 4.058 4.120 -0.000 0.000 0.297 193 V C 1.443 177.419 176.094 -0.195 0.000 1.024 193 V CA 1.178 63.230 62.300 -0.413 0.000 1.105 193 V CB 0.859 32.466 31.823 -0.359 0.000 0.938 193 V HN 0.478 nan 8.190 nan 0.000 0.482 194 T N 0.609 115.057 114.554 -0.177 0.000 2.975 194 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 194 T C 0.239 174.931 174.700 -0.014 0.000 1.003 194 T CA -0.076 62.000 62.100 -0.040 0.000 0.932 194 T CB 0.363 69.265 68.868 0.056 0.000 1.087 194 T HN 0.631 nan 8.240 nan 0.000 0.512 195 E N 0.120 120.288 120.200 -0.054 0.000 2.321 195 E HA 0.619 4.968 4.350 -0.000 0.000 0.281 195 E C -1.987 174.600 176.600 -0.021 0.000 0.910 195 E CA -0.847 55.557 56.400 0.008 0.000 0.770 195 E CB 2.011 31.769 29.700 0.097 0.000 1.225 195 E HN 0.343 nan 8.360 nan 0.000 0.417 196 A N 2.669 125.497 122.820 0.012 0.000 2.359 196 A HA 0.909 5.228 4.320 -0.000 0.000 0.303 196 A C -1.181 176.439 177.584 0.060 0.000 1.066 196 A CA 0.039 52.085 52.037 0.015 0.000 0.730 196 A CB 1.552 20.545 19.000 -0.011 0.000 1.211 196 A HN 0.627 nan 8.150 nan 0.000 0.439 197 A N 2.968 125.845 122.820 0.094 0.000 2.566 197 A HA 0.879 5.199 4.320 -0.000 0.000 0.292 197 A C -2.307 175.332 177.584 0.091 0.000 1.112 197 A CA -1.409 50.686 52.037 0.097 0.000 0.707 197 A CB 0.414 19.494 19.000 0.133 0.000 1.302 197 A HN 0.440 nan 8.150 nan 0.000 0.409 198 P HA -0.098 nan 4.420 nan 0.000 0.216 198 P C 0.339 177.687 177.300 0.081 0.000 1.153 198 P CA 1.560 64.698 63.100 0.063 0.000 0.858 198 P CB 0.302 32.030 31.700 0.048 0.000 0.789 199 E N -3.076 117.190 120.200 0.109 0.000 2.995 199 E HA 0.217 4.567 4.350 -0.000 0.000 0.203 199 E C -0.925 175.804 176.600 0.214 0.000 0.980 199 E CA -0.272 56.205 56.400 0.129 0.000 1.172 199 E CB 0.244 30.008 29.700 0.107 0.000 1.088 199 E HN 0.207 nan 8.360 nan 0.000 0.463 200 Y N 0.683 121.007 120.300 0.040 0.000 2.313 200 Y HA 0.389 4.939 4.550 -0.000 0.000 0.320 200 Y C -2.074 173.842 175.900 0.027 0.000 1.171 200 Y CA -1.157 56.967 58.100 0.040 0.000 1.093 200 Y CB 1.146 39.622 38.460 0.027 0.000 1.224 200 Y HN 0.052 nan 8.280 nan 0.000 0.421 201 L N 6.843 127.904 121.223 -0.269 0.000 2.436 201 L HA 0.845 5.185 4.340 -0.000 0.000 0.268 201 L C -1.862 174.805 176.870 -0.339 0.000 0.974 201 L CA -0.705 54.011 54.840 -0.206 0.000 0.826 201 L CB 2.052 44.076 42.059 -0.059 0.000 1.291 201 L HN 0.394 nan 8.230 nan 0.000 0.406 202 V N 3.957 123.676 119.914 -0.325 0.000 2.495 202 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 202 V C -0.982 174.826 176.094 -0.476 0.000 1.031 202 V CA -0.602 61.509 62.300 -0.316 0.000 0.871 202 V CB 1.568 33.313 31.823 -0.131 0.000 0.988 202 V HN 0.756 nan 8.190 nan 0.000 0.432 203 H N 2.005 120.660 119.070 -0.693 0.000 2.466 203 H HA 0.811 5.367 4.556 -0.000 0.000 0.338 203 H C 0.012 174.965 175.328 -0.624 0.000 1.091 203 H CA -0.228 55.341 56.048 -0.797 0.000 1.207 203 H CB 1.849 30.650 29.762 -1.602 0.000 1.466 203 H HN 0.832 nan 8.280 nan 0.000 0.493 204 S N 1.990 117.554 115.700 -0.226 0.000 2.588 204 S HA 0.725 5.195 4.470 -0.000 0.000 0.269 204 S C -1.290 173.332 174.600 0.037 0.000 1.157 204 S CA -1.107 57.003 58.200 -0.151 0.000 0.824 204 S CB 2.663 65.841 63.200 -0.036 0.000 1.126 204 S HN 0.466 nan 8.310 nan 0.000 0.464 205 K N 1.085 121.544 120.400 0.098 0.000 2.550 205 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 205 K C -0.553 176.297 176.600 0.416 0.000 0.943 205 K CA -0.042 56.371 56.287 0.211 0.000 0.806 205 K CB 1.893 34.444 32.500 0.085 0.000 1.289 205 K HN 1.024 nan 8.250 nan 0.000 0.435 206 T N -0.104 114.720 114.554 0.450 0.000 2.874 206 T HA 0.846 5.195 4.350 -0.000 0.000 0.281 206 T C 0.384 175.313 174.700 0.382 0.000 0.994 206 T CA -0.436 61.953 62.100 0.483 0.000 1.015 206 T CB 1.526 70.577 68.868 0.305 0.000 1.028 206 T HN 0.611 nan 8.240 nan 0.000 0.523 207 G N -0.091 108.994 108.800 0.475 0.000 2.690 207 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 207 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 207 G C -2.112 173.133 174.900 0.576 0.000 1.399 207 G CA -0.840 44.547 45.100 0.478 0.000 0.890 207 G HN 0.783 nan 8.290 nan 0.000 0.485 208 F N 1.332 121.464 119.950 0.304 0.000 2.881 208 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 208 F C 0.844 176.762 175.800 0.197 0.000 1.240 208 F CA -0.958 57.177 58.000 0.226 0.000 1.130 208 F CB 1.600 40.697 39.000 0.161 0.000 1.417 208 F HN 0.550 nan 8.300 nan 0.000 0.585 209 S N 3.192 118.868 115.700 -0.041 0.000 2.489 209 S HA 0.582 5.051 4.470 -0.000 0.000 0.228 209 S C 0.914 175.232 174.600 -0.470 0.000 0.995 209 S CA 0.545 58.654 58.200 -0.151 0.000 0.934 209 S CB -0.430 62.785 63.200 0.026 0.000 0.771 209 S HN 2.044 nan 8.310 nan 0.000 0.522 210 G N 0.300 108.428 108.800 -1.120 0.000 2.343 210 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.562 210 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.562 210 G C 0.110 174.771 174.900 -0.398 0.000 1.269 210 G CA -0.177 44.353 45.100 -0.950 0.000 1.011 210 G HN 1.101 nan 8.290 nan 0.000 0.498 211 V N -1.028 118.832 119.914 -0.090 0.000 3.633 211 V HA 0.566 4.686 4.120 -0.000 0.000 0.283 211 V C 1.858 177.980 176.094 0.046 0.000 1.305 211 V CA 1.392 63.746 62.300 0.090 0.000 1.153 211 V CB -0.731 31.168 31.823 0.126 0.000 0.950 211 V HN 2.867 nan 8.190 nan 0.000 0.432 212 G N 1.350 110.150 108.800 -0.000 0.000 2.562 212 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.250 212 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.250 212 G C 0.055 174.962 174.900 0.011 0.000 1.269 212 G CA 0.701 45.807 45.100 0.011 0.000 0.919 212 G HN 1.700 nan 8.290 nan 0.000 0.574 213 T N -2.272 112.293 114.554 0.018 0.000 2.804 213 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 213 T C 0.040 174.753 174.700 0.020 0.000 1.099 213 T CA 0.282 62.392 62.100 0.016 0.000 1.011 213 T CB 1.701 70.576 68.868 0.010 0.000 1.291 213 T HN 1.605 nan 8.240 nan 0.000 0.523 214 E N 0.868 121.079 120.200 0.017 0.000 2.652 214 E HA 0.243 4.593 4.350 -0.000 0.000 0.255 214 E C -0.078 176.534 176.600 0.020 0.000 0.952 214 E CA 0.175 56.586 56.400 0.018 0.000 0.947 214 E CB -0.184 29.524 29.700 0.014 0.000 0.912 214 E HN 0.735 nan 8.360 nan 0.000 0.489 215 S N 2.173 117.887 115.700 0.022 0.000 3.261 215 S HA -0.245 4.225 4.470 -0.000 0.000 0.287 215 S C -0.659 173.958 174.600 0.028 0.000 1.281 215 S CA 1.409 59.623 58.200 0.023 0.000 1.053 215 S CB -1.552 61.659 63.200 0.019 0.000 1.251 215 S HN 0.818 nan 8.310 nan 0.000 0.659 216 N N 0.851 119.570 118.700 0.032 0.000 2.722 216 N HA 0.289 5.029 4.740 -0.000 0.000 0.242 216 N C -2.911 172.626 175.510 0.046 0.000 1.398 216 N CA -1.005 52.069 53.050 0.039 0.000 0.755 216 N CB 1.456 39.962 38.487 0.033 0.000 1.268 216 N HN 0.147 nan 8.380 nan 0.000 0.522 217 P HA 0.118 nan 4.420 nan 0.000 0.270 217 P C 0.621 177.959 177.300 0.064 0.000 1.223 217 P CA 0.009 63.144 63.100 0.057 0.000 0.785 217 P CB 0.718 32.450 31.700 0.053 0.000 0.923 218 G N -0.030 108.811 108.800 0.069 0.000 2.588 218 G HA2 0.417 4.377 3.960 -0.000 0.000 0.278 218 G HA3 0.417 4.377 3.960 -0.000 0.000 0.278 218 G C -0.863 174.081 174.900 0.072 0.000 1.307 218 G CA -0.402 44.737 45.100 0.065 0.000 1.016 218 G HN 0.497 nan 8.290 nan 0.000 0.503 219 V N -0.726 119.235 119.914 0.077 0.000 2.680 219 V HA 0.798 4.917 4.120 -0.000 0.000 0.309 219 V C -0.161 176.019 176.094 0.143 0.000 1.052 219 V CA -0.298 61.977 62.300 -0.041 0.000 0.908 219 V CB 1.592 33.282 31.823 -0.222 0.000 1.001 219 V HN 1.280 nan 8.190 nan 0.000 0.431 220 A N 5.403 128.262 122.820 0.064 0.000 2.350 220 A HA 0.896 5.216 4.320 -0.000 0.000 0.324 220 A C -1.620 176.062 177.584 0.163 0.000 1.118 220 A CA -0.591 51.595 52.037 0.249 0.000 0.783 220 A CB 1.095 20.224 19.000 0.214 0.000 1.236 220 A HN 0.909 nan 8.150 nan 0.000 0.457 221 W N 0.111 121.620 121.300 0.348 0.000 2.864 221 W HA 0.650 5.309 4.660 -0.001 0.000 0.343 221 W C -1.076 175.787 176.519 0.573 0.000 1.109 221 W CA -0.024 57.574 57.345 0.422 0.000 1.192 221 W CB 1.919 31.581 29.460 0.337 0.000 1.426 221 W HN 0.721 nan 8.180 nan 0.000 0.529 222 W N 4.247 125.991 121.300 0.740 0.000 3.042 222 W HA 0.605 5.264 4.660 -0.000 0.000 0.337 222 W C -1.579 175.350 176.519 0.683 0.000 1.086 222 W CA -1.506 56.191 57.345 0.585 0.000 1.236 222 W CB 1.008 30.733 29.460 0.441 0.000 1.381 222 W HN 0.296 nan 8.180 nan 0.000 0.472 223 V N 4.122 124.174 119.914 0.229 0.000 3.040 223 V HA 1.090 5.210 4.120 -0.000 0.000 0.312 223 V C -0.139 175.494 176.094 -0.768 0.000 1.115 223 V CA -0.139 62.051 62.300 -0.183 0.000 0.998 223 V CB 1.303 33.139 31.823 0.022 0.000 1.042 223 V HN 1.326 nan 8.190 nan 0.000 0.433 224 G N 1.526 109.587 108.800 -1.232 0.000 2.367 224 G HA2 0.474 4.434 3.960 -0.000 0.000 0.272 224 G HA3 0.474 4.434 3.960 -0.000 0.000 0.272 224 G C -1.799 172.736 174.900 -0.609 0.000 1.271 224 G CA -0.045 44.546 45.100 -0.848 0.000 0.893 224 G HN 2.267 nan 8.290 nan 0.000 0.485 225 W N -1.041 120.022 121.300 -0.395 0.000 3.118 225 W HA 0.766 5.426 4.660 -0.000 0.000 0.328 225 W C -1.462 175.023 176.519 -0.055 0.000 1.239 225 W CA -1.409 55.805 57.345 -0.219 0.000 1.176 225 W CB 1.452 30.668 29.460 -0.408 0.000 1.433 225 W HN 0.550 nan 8.180 nan 0.000 0.562 226 V N 2.238 122.222 119.914 0.116 0.000 2.444 226 V HA 0.319 4.439 4.120 -0.000 0.000 0.294 226 V C -0.576 175.503 176.094 -0.026 0.000 1.022 226 V CA -0.947 61.333 62.300 -0.033 0.000 0.850 226 V CB 1.403 33.225 31.823 -0.002 0.000 0.992 226 V HN 0.620 nan 8.190 nan 0.000 0.426 227 E N 4.044 124.192 120.200 -0.087 0.000 2.081 227 E HA 0.410 4.759 4.350 -0.000 0.000 0.276 227 E C -0.544 176.021 176.600 -0.057 0.000 0.950 227 E CA -0.449 55.933 56.400 -0.030 0.000 0.776 227 E CB 1.701 31.459 29.700 0.097 0.000 1.094 227 E HN 0.480 nan 8.360 nan 0.000 0.402 228 K N 4.200 124.628 120.400 0.048 0.000 2.450 228 K HA 0.136 4.456 4.320 -0.000 0.000 0.257 228 K C -0.195 176.491 176.600 0.142 0.000 0.953 228 K CA -0.181 56.205 56.287 0.166 0.000 0.844 228 K CB 0.846 33.543 32.500 0.328 0.000 1.103 228 K HN 0.556 nan 8.250 nan 0.000 0.429 229 E N 0.226 120.507 120.200 0.135 0.000 3.422 229 E HA -0.375 3.975 4.350 -0.000 0.000 0.426 229 E C 0.468 177.109 176.600 0.067 0.000 1.588 229 E CA 2.497 58.955 56.400 0.096 0.000 1.437 229 E CB -1.005 28.750 29.700 0.092 0.000 1.496 229 E HN 0.818 nan 8.360 nan 0.000 0.445 230 T N -0.704 113.880 114.554 0.049 0.000 3.086 230 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 230 T C 0.193 174.883 174.700 -0.017 0.000 1.074 230 T CA -0.027 62.089 62.100 0.027 0.000 0.988 230 T CB 0.233 69.117 68.868 0.027 0.000 0.988 230 T HN 0.127 nan 8.240 nan 0.000 0.530 231 E N 1.253 121.426 120.200 -0.045 0.000 2.283 231 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 231 E C -0.806 175.607 176.600 -0.311 0.000 1.031 231 E CA -0.617 55.664 56.400 -0.198 0.000 0.868 231 E CB 2.337 31.915 29.700 -0.203 0.000 1.094 231 E HN 0.131 nan 8.360 nan 0.000 0.401 232 V N 2.445 122.025 119.914 -0.557 0.000 2.588 232 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 232 V C -1.270 174.281 176.094 -0.905 0.000 1.042 232 V CA -0.878 61.014 62.300 -0.679 0.000 0.877 232 V CB 1.022 32.324 31.823 -0.868 0.000 0.996 232 V HN 0.516 nan 8.190 nan 0.000 0.425 233 Y N 3.570 123.616 120.300 -0.424 0.000 2.331 233 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 233 Y C -0.433 175.280 175.900 -0.311 0.000 0.960 233 Y CA -0.753 57.200 58.100 -0.244 0.000 1.130 233 Y CB 1.613 40.065 38.460 -0.014 0.000 1.164 233 Y HN 0.514 nan 8.280 nan 0.000 0.458 234 F N 4.531 124.582 119.950 0.167 0.000 2.399 234 F HA 0.601 5.128 4.527 -0.000 0.000 0.334 234 F C -0.286 175.616 175.800 0.170 0.000 1.097 234 F CA -1.202 56.860 58.000 0.103 0.000 1.076 234 F CB 0.950 39.920 39.000 -0.050 0.000 1.162 234 F HN 0.345 nan 8.300 nan 0.000 0.495 235 F N 0.533 120.617 119.950 0.223 0.000 2.601 235 F HA 0.936 5.463 4.527 -0.000 0.000 0.309 235 F C -1.335 174.563 175.800 0.164 0.000 1.089 235 F CA -1.474 56.574 58.000 0.080 0.000 0.940 235 F CB 1.521 40.593 39.000 0.120 0.000 1.273 235 F HN 0.598 nan 8.300 nan 0.000 0.450 236 A N 3.272 126.313 122.820 0.369 0.000 2.408 236 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 236 A C -2.348 175.670 177.584 0.724 0.000 1.040 236 A CA -0.493 51.849 52.037 0.508 0.000 0.707 236 A CB 0.986 20.225 19.000 0.399 0.000 1.235 236 A HN 0.972 nan 8.150 nan 0.000 0.418 237 F N 3.415 123.809 119.950 0.740 0.000 2.520 237 F HA 0.709 5.236 4.527 -0.000 0.000 0.322 237 F C -0.367 175.647 175.800 0.356 0.000 1.103 237 F CA -0.473 57.912 58.000 0.643 0.000 0.926 237 F CB 1.868 41.262 39.000 0.656 0.000 1.154 237 F HN 0.773 nan 8.300 nan 0.000 0.453 238 N N 5.283 123.557 118.700 -0.710 0.000 2.416 238 N HA 0.721 5.461 4.740 -0.000 0.000 0.276 238 N C -1.642 173.252 175.510 -1.026 0.000 1.261 238 N CA -0.894 51.598 53.050 -0.930 0.000 0.790 238 N CB 2.017 39.624 38.487 -1.466 0.000 1.554 238 N HN 0.751 nan 8.380 nan 0.000 0.481 239 M N -1.463 117.756 119.600 -0.634 0.000 2.520 239 M HA 0.561 5.041 4.480 -0.000 0.000 0.280 239 M C -1.938 174.210 176.300 -0.252 0.000 1.232 239 M CA -0.875 54.220 55.300 -0.343 0.000 0.892 239 M CB 2.030 34.617 32.600 -0.022 0.000 1.728 239 M HN 0.185 nan 8.290 nan 0.000 0.475 240 D N 2.472 122.775 120.400 -0.162 0.000 2.414 240 D HA 0.549 5.189 4.640 -0.000 0.000 0.242 240 D C -1.004 175.302 176.300 0.009 0.000 1.129 240 D CA 0.422 54.380 54.000 -0.071 0.000 0.885 240 D CB 1.636 42.422 40.800 -0.023 0.000 1.198 240 D HN 0.700 nan 8.370 nan 0.000 0.437 241 I N 1.114 121.719 120.570 0.059 0.000 2.610 241 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 241 I C -1.055 175.145 176.117 0.138 0.000 1.163 241 I CA -0.524 60.842 61.300 0.109 0.000 1.044 241 I CB 1.829 39.925 38.000 0.160 0.000 1.251 241 I HN 0.193 nan 8.210 nan 0.000 0.424 242 D N 4.033 124.496 120.400 0.106 0.000 2.527 242 D HA 0.195 4.834 4.640 -0.000 0.000 0.224 242 D C -0.556 175.803 176.300 0.098 0.000 1.217 242 D CA -0.031 54.030 54.000 0.101 0.000 0.819 242 D CB 0.173 41.012 40.800 0.065 0.000 1.061 242 D HN 0.336 nan 8.370 nan 0.000 0.515 243 N N 0.537 119.294 118.700 0.096 0.000 2.478 243 N HA 0.108 4.848 4.740 -0.000 0.000 0.291 243 N C 0.052 175.582 175.510 0.033 0.000 1.090 243 N CA -0.330 52.757 53.050 0.062 0.000 0.911 243 N CB 2.133 40.636 38.487 0.027 0.000 1.546 243 N HN -0.064 nan 8.380 nan 0.000 0.500 244 E N 1.167 121.395 120.200 0.046 0.000 2.204 244 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 244 E C 1.095 177.621 176.600 -0.122 0.000 0.990 244 E CA 1.421 57.793 56.400 -0.047 0.000 0.821 244 E CB 0.254 29.977 29.700 0.039 0.000 0.750 244 E HN 0.712 nan 8.360 nan 0.000 0.477 245 S N 0.229 115.887 115.700 -0.070 0.000 2.442 245 S HA -0.098 4.371 4.470 -0.000 0.000 0.236 245 S C 1.567 176.106 174.600 -0.102 0.000 1.007 245 S CA 0.650 58.802 58.200 -0.079 0.000 0.965 245 S CB -0.010 63.160 63.200 -0.050 0.000 0.773 245 S HN 0.086 nan 8.310 nan 0.000 0.504 246 K N 0.507 120.844 120.400 -0.105 0.000 2.426 246 K HA 0.273 4.593 4.320 -0.000 0.000 0.193 246 K C 1.602 178.108 176.600 -0.157 0.000 1.028 246 K CA -0.010 56.214 56.287 -0.104 0.000 1.047 246 K CB -0.474 31.991 32.500 -0.058 0.000 0.821 246 K HN 0.334 nan 8.250 nan 0.000 0.513 247 L N 2.162 123.244 121.223 -0.235 0.000 2.042 247 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 247 L C -1.090 175.632 176.870 -0.247 0.000 1.076 247 L CA 1.899 56.550 54.840 -0.316 0.000 0.749 247 L CB -1.170 40.608 42.059 -0.469 0.000 0.893 247 L HN 0.050 nan 8.230 nan 0.000 0.432 248 P HA -0.142 nan 4.420 nan 0.000 0.223 248 P C 1.909 179.034 177.300 -0.292 0.000 1.144 248 P CA 1.110 64.060 63.100 -0.250 0.000 0.783 248 P CB -0.064 31.509 31.700 -0.212 0.000 0.771 249 L N -0.170 120.903 121.223 -0.250 0.000 2.187 249 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 249 L C 2.699 179.305 176.870 -0.439 0.000 1.100 249 L CA 1.287 55.953 54.840 -0.290 0.000 0.765 249 L CB -0.838 41.116 42.059 -0.174 0.000 0.904 249 L HN 0.068 nan 8.230 nan 0.000 0.437 250 R N 0.594 120.899 120.500 -0.324 0.000 2.159 250 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 250 R C 1.789 177.727 176.300 -0.603 0.000 1.131 250 R CA 1.380 57.275 56.100 -0.341 0.000 0.982 250 R CB -0.236 30.089 30.300 0.042 0.000 0.868 250 R HN 0.356 nan 8.270 nan 0.000 0.453 251 K N 0.552 120.542 120.400 -0.683 0.000 2.287 251 K HA 0.048 4.367 4.320 -0.000 0.000 0.199 251 K C 2.305 178.486 176.600 -0.699 0.000 1.061 251 K CA 0.907 56.617 56.287 -0.962 0.000 0.976 251 K CB 0.355 32.204 32.500 -1.086 0.000 0.898 251 K HN 0.267 nan 8.250 nan 0.000 0.492 252 S N 1.343 116.708 115.700 -0.558 0.000 2.383 252 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 252 S C 2.065 176.366 174.600 -0.497 0.000 1.026 252 S CA 0.688 58.619 58.200 -0.448 0.000 0.981 252 S CB -0.469 62.524 63.200 -0.345 0.000 0.818 252 S HN 0.133 nan 8.310 nan 0.000 0.472 253 I N 2.637 122.824 120.570 -0.638 0.000 2.113 253 I HA -0.065 4.105 4.170 -0.000 0.000 0.238 253 I C -0.704 174.929 176.117 -0.806 0.000 1.070 253 I CA 1.122 61.986 61.300 -0.727 0.000 1.332 253 I CB -1.331 36.157 38.000 -0.853 0.000 1.044 253 I HN 0.248 nan 8.210 nan 0.000 0.402 254 P HA -0.142 nan 4.420 nan 0.000 0.216 254 P C 1.630 178.498 177.300 -0.720 0.000 1.150 254 P CA 1.661 64.096 63.100 -1.109 0.000 0.837 254 P CB -0.220 31.084 31.700 -0.660 0.000 0.786 255 T N -0.208 114.083 114.554 -0.438 0.000 2.708 255 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 255 T C 1.708 176.221 174.700 -0.312 0.000 1.037 255 T CA 1.410 63.339 62.100 -0.286 0.000 1.146 255 T CB -0.531 68.199 68.868 -0.230 0.000 0.865 255 T HN 0.226 nan 8.240 nan 0.000 0.435 256 K N 0.477 120.667 120.400 -0.350 0.000 2.063 256 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 256 K C 2.213 178.621 176.600 -0.319 0.000 1.048 256 K CA 1.229 57.338 56.287 -0.296 0.000 0.928 256 K CB -0.336 31.990 32.500 -0.289 0.000 0.713 256 K HN 0.342 nan 8.250 nan 0.000 0.442 257 I N 0.708 120.994 120.570 -0.474 0.000 2.202 257 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 257 I C 2.421 178.302 176.117 -0.393 0.000 1.091 257 I CA 1.287 62.255 61.300 -0.555 0.000 1.368 257 I CB -0.185 37.255 38.000 -0.933 0.000 1.058 257 I HN 0.189 nan 8.210 nan 0.000 0.410 258 M N -0.062 119.322 119.600 -0.360 0.000 2.159 258 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 258 M C 2.145 178.346 176.300 -0.164 0.000 1.063 258 M CA 1.726 56.897 55.300 -0.216 0.000 1.110 258 M CB -0.472 32.005 32.600 -0.205 0.000 1.374 258 M HN 0.200 nan 8.290 nan 0.000 0.411 259 E N 0.005 120.105 120.200 -0.167 0.000 2.058 259 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 259 E C 2.053 178.598 176.600 -0.092 0.000 0.997 259 E CA 1.586 57.912 56.400 -0.123 0.000 0.801 259 E CB -0.102 29.521 29.700 -0.129 0.000 0.746 259 E HN 0.392 nan 8.360 nan 0.000 0.450 260 S N 0.865 116.508 115.700 -0.095 0.000 2.419 260 S HA -0.116 4.353 4.470 -0.000 0.000 0.233 260 S C 1.489 176.095 174.600 0.010 0.000 1.016 260 S CA 0.785 58.965 58.200 -0.034 0.000 0.974 260 S CB -0.073 63.115 63.200 -0.019 0.000 0.786 260 S HN 0.218 nan 8.310 nan 0.000 0.492 261 E N 0.123 120.317 120.200 -0.009 0.000 2.502 261 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 261 E C 1.476 178.065 176.600 -0.017 0.000 1.062 261 E CA 0.504 56.921 56.400 0.028 0.000 0.867 261 E CB -0.099 29.620 29.700 0.032 0.000 0.888 261 E HN 0.566 nan 8.360 nan 0.000 0.510 262 G N 1.804 110.581 108.800 -0.037 0.000 2.179 262 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 262 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 262 G C 0.408 175.276 174.900 -0.053 0.000 0.977 262 G CA 0.154 45.234 45.100 -0.033 0.000 0.641 262 G HN 0.295 nan 8.290 nan 0.000 0.533 263 I N 2.611 123.112 120.570 -0.115 0.000 2.389 263 I HA 0.190 4.360 4.170 -0.000 0.000 0.295 263 I C 1.735 177.859 176.117 0.011 0.000 1.117 263 I CA -0.746 60.489 61.300 -0.108 0.000 1.317 263 I CB -0.080 37.725 38.000 -0.324 0.000 1.431 263 I HN 0.099 nan 8.210 nan 0.000 0.521 264 I N 0.000 120.587 120.570 0.029 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.179 61.300 -0.201 0.000 1.566 264 I CB 0.000 37.561 38.000 -0.731 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494