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 1kiu_1_F DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRNTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.674 175.800 -0.210 0.000 0.967 1 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 1 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 2 A N 3.392 125.507 122.820 -1.175 0.000 2.587 2 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 2 A C -1.690 175.315 177.584 -0.964 0.000 1.087 2 A CA -0.608 50.971 52.037 -0.764 0.000 0.692 2 A CB 1.496 20.261 19.000 -0.391 0.000 1.291 2 A HN 1.071 nan 8.150 nan 0.000 0.407 3 c N 0.480 118.871 118.600 -0.348 0.000 2.898 3 c HA 0.865 5.435 4.570 -0.000 0.000 0.304 3 c C -0.394 173.783 174.090 0.145 0.000 1.237 3 c CA -0.763 55.468 56.329 -0.163 0.000 1.529 3 c CB 1.770 44.258 42.510 -0.038 0.000 2.021 3 c HN 1.071 nan 8.230 nan 0.000 0.474 4 K N 0.173 120.680 120.400 0.177 0.000 2.482 4 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 4 K C -1.017 175.738 176.600 0.259 0.000 0.969 4 K CA -0.130 56.292 56.287 0.224 0.000 0.842 4 K CB 1.835 34.431 32.500 0.159 0.000 1.359 4 K HN 0.522 nan 8.250 nan 0.000 0.441 5 T N 0.812 115.522 114.554 0.259 0.000 2.909 5 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 5 T C 1.296 176.132 174.700 0.226 0.000 1.002 5 T CA 0.145 62.390 62.100 0.241 0.000 1.074 5 T CB 1.238 70.264 68.868 0.262 0.000 0.984 5 T HN 0.693 nan 8.240 nan 0.000 0.495 6 A N 3.863 126.834 122.820 0.251 0.000 1.958 6 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 6 A C 2.088 179.753 177.584 0.135 0.000 1.178 6 A CA 1.626 53.794 52.037 0.219 0.000 0.642 6 A CB -0.496 18.644 19.000 0.232 0.000 0.816 6 A HN 0.848 nan 8.150 nan 0.000 0.453 7 N N -1.026 117.762 118.700 0.146 0.000 2.550 7 N HA 0.024 4.764 4.740 -0.000 0.000 0.186 7 N C 1.289 176.856 175.510 0.095 0.000 1.110 7 N CA 1.249 54.368 53.050 0.116 0.000 0.912 7 N CB 0.192 38.770 38.487 0.151 0.000 0.968 7 N HN 0.738 nan 8.380 nan 0.000 0.448 8 G N -0.393 108.470 108.800 0.105 0.000 2.259 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 8 G C 0.305 175.264 174.900 0.099 0.000 1.001 8 G CA 0.066 45.215 45.100 0.082 0.000 0.627 8 G HN 0.313 nan 8.290 nan 0.000 0.501 9 T N 2.054 116.683 114.554 0.126 0.000 2.902 9 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 9 T C 0.566 175.358 174.700 0.154 0.000 1.012 9 T CA 1.015 63.191 62.100 0.127 0.000 1.151 9 T CB 1.296 70.250 68.868 0.144 0.000 0.946 9 T HN 1.371 nan 8.240 nan 0.000 0.542 10 A N 3.664 126.550 122.820 0.111 0.000 2.350 10 A HA 0.853 5.173 4.320 -0.000 0.000 0.318 10 A C -0.635 176.992 177.584 0.072 0.000 1.132 10 A CA -0.840 51.269 52.037 0.121 0.000 0.811 10 A CB 1.065 20.121 19.000 0.093 0.000 1.313 10 A HN 0.821 nan 8.150 nan 0.000 0.454 11 I N 2.335 122.965 120.570 0.100 0.000 2.439 11 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 11 I C -2.229 173.942 176.117 0.091 0.000 1.023 11 I CA -1.917 59.389 61.300 0.010 0.000 1.100 11 I CB 2.269 40.241 38.000 -0.046 0.000 1.238 11 I HN 0.529 nan 8.210 nan 0.000 0.445 12 P HA 0.195 nan 4.420 nan 0.000 0.275 12 P C -0.008 177.275 177.300 -0.028 0.000 1.270 12 P CA -0.314 62.779 63.100 -0.011 0.000 0.791 12 P CB 0.740 32.407 31.700 -0.056 0.000 1.089 13 I N -3.910 116.649 120.570 -0.019 0.000 2.872 13 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 13 I C 1.413 177.274 176.117 -0.427 0.000 1.216 13 I CA 0.522 61.784 61.300 -0.063 0.000 1.424 13 I CB -1.112 36.871 38.000 -0.027 0.000 1.351 13 I HN 0.753 nan 8.210 nan 0.000 0.592 14 G N 2.626 110.840 108.800 -0.978 0.000 2.258 14 G HA2 0.057 4.017 3.960 -0.000 0.000 0.233 14 G HA3 0.057 4.017 3.960 -0.000 0.000 0.233 14 G C 0.759 175.116 174.900 -0.904 0.000 1.006 14 G CA -0.019 44.156 45.100 -1.542 0.000 0.620 14 G HN 2.333 nan 8.290 nan 0.000 0.511 15 G N -1.268 106.968 108.800 -0.940 0.000 2.698 15 G HA2 0.513 4.473 3.960 -0.000 0.000 0.225 15 G HA3 0.513 4.473 3.960 -0.000 0.000 0.225 15 G C 0.873 175.277 174.900 -0.827 0.000 1.345 15 G CA 0.761 45.011 45.100 -1.417 0.000 0.871 15 G HN 2.726 nan 8.290 nan 0.000 0.540 16 G N -2.112 106.239 108.800 -0.749 0.000 2.403 16 G HA2 0.740 4.700 3.960 -0.000 0.000 0.223 16 G HA3 0.740 4.700 3.960 -0.000 0.000 0.223 16 G C -0.163 174.458 174.900 -0.467 0.000 1.287 16 G CA 1.113 45.938 45.100 -0.459 0.000 0.982 16 G HN 2.877 nan 8.290 nan 0.000 0.471 17 S N -1.181 114.297 115.700 -0.370 0.000 2.638 17 S HA 1.042 5.512 4.470 -0.000 0.000 0.274 17 S C -0.467 173.956 174.600 -0.297 0.000 1.157 17 S CA 0.503 58.471 58.200 -0.388 0.000 0.826 17 S CB 1.617 64.659 63.200 -0.263 0.000 1.139 17 S HN 2.663 nan 8.310 nan 0.000 0.474 18 A N 0.822 123.485 122.820 -0.263 0.000 2.608 18 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 18 A C -1.810 175.777 177.584 0.005 0.000 1.066 18 A CA -0.917 51.069 52.037 -0.084 0.000 0.676 18 A CB 0.877 19.881 19.000 0.007 0.000 1.277 18 A HN 0.679 nan 8.150 nan 0.000 0.413 19 N N -0.151 118.536 118.700 -0.021 0.000 2.479 19 N HA 0.557 5.297 4.740 -0.000 0.000 0.285 19 N C -1.067 174.322 175.510 -0.200 0.000 1.075 19 N CA -0.201 52.732 53.050 -0.195 0.000 0.967 19 N CB 1.733 39.901 38.487 -0.533 0.000 1.137 19 N HN 0.376 nan 8.380 nan 0.000 0.472 20 V N 3.684 123.485 119.914 -0.189 0.000 2.349 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.284 20 V C -0.936 175.060 176.094 -0.164 0.000 1.014 20 V CA -0.715 61.553 62.300 -0.054 0.000 0.826 20 V CB -0.238 31.648 31.823 0.105 0.000 1.009 20 V HN 0.487 nan 8.190 nan 0.000 0.431 21 Y N 4.018 124.391 120.300 0.122 0.000 2.304 21 Y HA 0.633 5.183 4.550 -0.000 0.000 0.328 21 Y C 0.404 176.352 175.900 0.080 0.000 1.123 21 Y CA -0.784 57.382 58.100 0.110 0.000 1.218 21 Y CB 1.540 40.039 38.460 0.066 0.000 1.207 21 Y HN 0.509 nan 8.280 nan 0.000 0.495 22 V N -0.034 120.000 119.914 0.199 0.000 2.876 22 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 22 V C -1.037 175.115 176.094 0.097 0.000 1.085 22 V CA -1.226 61.142 62.300 0.112 0.000 0.945 22 V CB 2.256 34.109 31.823 0.050 0.000 1.017 22 V HN 0.759 nan 8.190 nan 0.000 0.428 23 N N 4.071 122.812 118.700 0.068 0.000 2.546 23 N HA 0.547 5.287 4.740 -0.000 0.000 0.238 23 N C -0.723 174.808 175.510 0.035 0.000 0.984 23 N CA -0.189 52.894 53.050 0.055 0.000 0.935 23 N CB 1.845 40.361 38.487 0.049 0.000 1.122 23 N HN 0.678 nan 8.380 nan 0.000 0.510 24 L N 0.856 122.098 121.223 0.031 0.000 2.421 24 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 24 L C 1.059 177.947 176.870 0.030 0.000 1.122 24 L CA -1.016 53.834 54.840 0.017 0.000 0.804 24 L CB 0.518 42.578 42.059 0.002 0.000 1.150 24 L HN 0.368 nan 8.230 nan 0.000 0.457 25 A N 2.078 124.916 122.820 0.031 0.000 2.545 25 A HA 0.184 4.504 4.320 -0.000 0.000 0.253 25 A C -1.556 176.059 177.584 0.052 0.000 1.074 25 A CA -0.798 51.264 52.037 0.041 0.000 0.760 25 A CB -0.390 18.638 19.000 0.047 0.000 1.005 25 A HN 0.653 nan 8.150 nan 0.000 0.506 26 P HA -0.089 nan 4.420 nan 0.000 0.216 26 P C -0.029 177.307 177.300 0.060 0.000 1.150 26 P CA 1.163 64.293 63.100 0.051 0.000 0.843 26 P CB 0.028 31.753 31.700 0.041 0.000 0.787 27 V N -0.853 119.096 119.914 0.058 0.000 2.656 27 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 27 V C -0.445 175.689 176.094 0.068 0.000 1.051 27 V CA -0.714 61.622 62.300 0.059 0.000 0.893 27 V CB 2.837 34.684 31.823 0.042 0.000 0.999 27 V HN -0.363 nan 8.190 nan 0.000 0.426 28 V N 3.984 123.945 119.914 0.079 0.000 2.711 28 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 28 V C -0.518 175.608 176.094 0.053 0.000 1.097 28 V CA -0.837 61.515 62.300 0.087 0.000 0.906 28 V CB 2.212 34.130 31.823 0.158 0.000 1.015 28 V HN 0.877 nan 8.190 nan 0.000 0.427 29 N N 1.700 120.420 118.700 0.032 0.000 2.495 29 N HA 0.504 5.244 4.740 -0.000 0.000 0.280 29 N C -0.184 175.321 175.510 -0.009 0.000 1.168 29 N CA -0.410 52.642 53.050 0.004 0.000 0.978 29 N CB 2.192 40.679 38.487 -0.000 0.000 1.191 29 N HN 0.414 nan 8.380 nan 0.000 0.497 30 V N 0.663 120.557 119.914 -0.033 0.000 2.901 30 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 30 V C 1.676 177.756 176.094 -0.023 0.000 1.084 30 V CA 1.228 63.499 62.300 -0.048 0.000 1.184 30 V CB 0.262 32.056 31.823 -0.050 0.000 0.941 30 V HN 1.056 nan 8.190 nan 0.000 0.493 31 G N 2.419 111.208 108.800 -0.018 0.000 2.328 31 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 31 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 31 G C 0.421 175.331 174.900 0.016 0.000 1.014 31 G CA 0.784 45.883 45.100 -0.001 0.000 0.620 31 G HN 0.797 nan 8.290 nan 0.000 0.530 32 Q N 0.204 120.019 119.800 0.024 0.000 2.308 32 Q HA 0.567 4.907 4.340 -0.000 0.000 0.207 32 Q C 0.138 176.189 176.000 0.085 0.000 1.035 32 Q CA -0.453 55.377 55.803 0.045 0.000 1.008 32 Q CB 0.334 29.098 28.738 0.043 0.000 1.168 32 Q HN 0.522 nan 8.270 nan 0.000 0.565 33 N N 0.163 118.924 118.700 0.102 0.000 2.269 33 N HA 0.416 5.156 4.740 -0.000 0.000 0.304 33 N C -1.819 173.788 175.510 0.162 0.000 1.072 33 N CA -0.582 52.559 53.050 0.152 0.000 0.802 33 N CB 1.221 39.800 38.487 0.153 0.000 1.348 33 N HN 0.246 nan 8.380 nan 0.000 0.484 34 L N 3.251 124.588 121.223 0.190 0.000 2.305 34 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 34 L C -1.301 175.600 176.870 0.051 0.000 1.013 34 L CA -0.593 54.316 54.840 0.116 0.000 0.819 34 L CB 1.375 43.496 42.059 0.104 0.000 1.227 34 L HN 0.214 nan 8.230 nan 0.000 0.417 35 V N 5.531 125.447 119.914 0.004 0.000 2.495 35 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 35 V C -0.583 175.415 176.094 -0.160 0.000 1.031 35 V CA -0.758 61.473 62.300 -0.115 0.000 0.871 35 V CB 1.905 33.714 31.823 -0.024 0.000 0.988 35 V HN 0.443 nan 8.190 nan 0.000 0.432 36 V N 2.424 122.182 119.914 -0.260 0.000 2.284 36 V HA 0.361 4.481 4.120 -0.000 0.000 0.274 36 V C -0.434 175.507 176.094 -0.255 0.000 1.023 36 V CA -0.498 61.676 62.300 -0.209 0.000 0.808 36 V CB 1.217 32.915 31.823 -0.209 0.000 1.035 36 V HN 0.855 nan 8.190 nan 0.000 0.445 37 D N 3.689 123.974 120.400 -0.192 0.000 2.393 37 D HA 0.333 4.973 4.640 -0.000 0.000 0.232 37 D C 0.820 177.017 176.300 -0.172 0.000 1.192 37 D CA -0.007 53.876 54.000 -0.194 0.000 0.882 37 D CB 1.343 42.068 40.800 -0.126 0.000 1.038 37 D HN 0.445 nan 8.370 nan 0.000 0.499 38 L N 2.292 123.379 121.223 -0.227 0.000 2.418 38 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 38 L C 2.120 178.830 176.870 -0.266 0.000 1.125 38 L CA 0.374 55.079 54.840 -0.226 0.000 0.835 38 L CB -0.180 41.723 42.059 -0.260 0.000 0.953 38 L HN 0.368 nan 8.230 nan 0.000 0.454 39 S N -2.152 113.395 115.700 -0.255 0.000 2.641 39 S HA -0.079 4.391 4.470 -0.000 0.000 0.239 39 S C 1.335 175.789 174.600 -0.245 0.000 0.972 39 S CA 1.052 59.092 58.200 -0.267 0.000 0.954 39 S CB -0.483 62.617 63.200 -0.167 0.000 0.767 39 S HN 0.364 nan 8.310 nan 0.000 0.539 40 T N 0.864 115.316 114.554 -0.169 0.000 2.971 40 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 40 T C 1.237 175.991 174.700 0.090 0.000 1.022 40 T CA -0.106 62.010 62.100 0.025 0.000 0.980 40 T CB 0.199 69.089 68.868 0.036 0.000 1.044 40 T HN 0.466 nan 8.240 nan 0.000 0.501 41 Q N 0.142 119.876 119.800 -0.111 0.000 2.140 41 Q HA 0.394 4.734 4.340 -0.000 0.000 0.227 41 Q C -0.426 175.480 176.000 -0.157 0.000 0.798 41 Q CA 0.126 55.931 55.803 0.003 0.000 0.987 41 Q CB 1.537 30.286 28.738 0.018 0.000 1.161 41 Q HN 0.428 nan 8.270 nan 0.000 0.480 42 I N 1.087 121.320 120.570 -0.562 0.000 2.468 42 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 42 I C -1.193 174.419 176.117 -0.842 0.000 1.038 42 I CA -0.643 60.282 61.300 -0.625 0.000 1.083 42 I CB 1.083 38.642 38.000 -0.734 0.000 1.223 42 I HN -0.131 nan 8.210 nan 0.000 0.443 43 F N 4.513 124.392 119.950 -0.119 0.000 2.508 43 F HA 0.660 5.187 4.527 0.000 0.000 0.325 43 F C 0.120 175.831 175.800 -0.149 0.000 1.090 43 F CA -0.625 57.345 58.000 -0.050 0.000 0.945 43 F CB 1.761 40.761 39.000 -0.000 0.000 1.156 43 F HN 0.318 nan 8.300 nan 0.000 0.463 44 c N 1.669 120.248 118.600 -0.036 0.000 2.889 44 c HA 0.700 5.270 4.570 -0.000 0.000 0.307 44 c C -0.849 173.081 174.090 -0.266 0.000 1.251 44 c CA -0.674 55.372 56.329 -0.472 0.000 1.593 44 c CB 2.090 44.045 42.510 -0.925 0.000 2.104 44 c HN 0.961 nan 8.230 nan 0.000 0.476 45 H N 0.436 119.219 119.070 -0.478 0.000 3.016 45 H HA 0.466 5.022 4.556 0.000 0.000 0.362 45 H C -1.584 173.600 175.328 -0.240 0.000 1.233 45 H CA -0.476 55.461 56.048 -0.184 0.000 1.124 45 H CB 1.253 30.942 29.762 -0.122 0.000 1.850 45 H HN 0.613 nan 8.280 nan 0.000 0.549 46 N N 0.682 119.486 118.700 0.174 0.000 2.479 46 N HA 0.014 4.754 4.740 -0.000 0.000 0.285 46 N C -0.060 175.555 175.510 0.175 0.000 1.075 46 N CA -0.039 53.121 53.050 0.184 0.000 0.967 46 N CB 1.460 40.069 38.487 0.204 0.000 1.137 46 N HN 0.607 nan 8.380 nan 0.000 0.472 47 D N 1.971 122.410 120.400 0.064 0.000 2.201 47 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 47 D C -0.228 175.788 176.300 -0.473 0.000 0.961 47 D CA 1.398 55.263 54.000 -0.226 0.000 0.861 47 D CB 0.275 40.823 40.800 -0.419 0.000 0.997 47 D HN 0.560 nan 8.370 nan 0.000 0.486 48 Y N 0.342 120.686 120.300 0.074 0.000 2.495 48 Y HA 0.230 4.780 4.550 -0.000 0.000 0.362 48 Y C -1.673 174.241 175.900 0.024 0.000 0.956 48 Y CA -1.929 56.186 58.100 0.025 0.000 1.127 48 Y CB 1.179 39.630 38.460 -0.014 0.000 1.173 48 Y HN -0.061 nan 8.280 nan 0.000 0.639 49 P HA -0.221 nan 4.420 nan 0.000 0.216 49 P C 0.743 178.087 177.300 0.074 0.000 1.153 49 P CA 1.699 64.851 63.100 0.088 0.000 0.858 49 P CB 0.628 32.367 31.700 0.065 0.000 0.789 50 E N -0.332 119.909 120.200 0.070 0.000 2.219 50 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 50 E C 1.757 178.382 176.600 0.042 0.000 0.998 50 E CA 2.302 58.733 56.400 0.050 0.000 0.818 50 E CB -0.958 28.769 29.700 0.045 0.000 0.741 50 E HN 0.506 nan 8.360 nan 0.000 0.477 51 T N -3.444 111.137 114.554 0.045 0.000 2.986 51 T HA 0.339 4.689 4.350 -0.000 0.000 0.264 51 T C 0.574 175.293 174.700 0.032 0.000 0.964 51 T CA -0.352 61.760 62.100 0.019 0.000 0.895 51 T CB 0.364 69.210 68.868 -0.038 0.000 1.163 51 T HN -0.087 nan 8.240 nan 0.000 0.517 52 I N 1.988 122.594 120.570 0.059 0.000 2.509 52 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 52 I C -0.747 175.402 176.117 0.053 0.000 1.020 52 I CA -0.860 60.489 61.300 0.081 0.000 1.088 52 I CB 2.390 40.461 38.000 0.118 0.000 1.267 52 I HN -0.065 nan 8.210 nan 0.000 0.430 53 T N 3.742 118.292 114.554 -0.006 0.000 2.794 53 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 53 T C -0.664 173.831 174.700 -0.343 0.000 0.987 53 T CA -0.492 61.519 62.100 -0.148 0.000 0.993 53 T CB 1.195 69.945 68.868 -0.198 0.000 0.939 53 T HN 0.369 nan 8.240 nan 0.000 0.449 54 D N 1.901 122.138 120.400 -0.272 0.000 2.217 54 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 54 D C -0.978 175.132 176.300 -0.316 0.000 1.054 54 D CA -0.227 53.627 54.000 -0.243 0.000 0.838 54 D CB 1.133 41.987 40.800 0.089 0.000 1.162 54 D HN 0.421 nan 8.370 nan 0.000 0.472 55 Y N 0.833 121.166 120.300 0.055 0.000 2.334 55 Y HA 0.372 4.922 4.550 0.000 0.000 0.336 55 Y C 0.208 176.116 175.900 0.013 0.000 0.960 55 Y CA -0.885 57.262 58.100 0.078 0.000 1.164 55 Y CB 1.316 39.808 38.460 0.054 0.000 1.155 55 Y HN -0.032 nan 8.280 nan 0.000 0.478 56 V N 3.759 123.842 119.914 0.281 0.000 2.459 56 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 56 V C 0.052 176.403 176.094 0.428 0.000 1.029 56 V CA -0.609 61.817 62.300 0.210 0.000 0.874 56 V CB 1.729 33.695 31.823 0.238 0.000 0.985 56 V HN 0.898 nan 8.190 nan 0.000 0.438 57 T N 2.076 116.820 114.554 0.318 0.000 2.888 57 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 57 T C -0.887 173.889 174.700 0.127 0.000 1.063 57 T CA -0.796 61.479 62.100 0.292 0.000 1.010 57 T CB 1.766 70.724 68.868 0.149 0.000 1.214 57 T HN 0.384 nan 8.240 nan 0.000 0.533 58 L N 2.194 123.252 121.223 -0.276 0.000 2.314 58 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 58 L C 1.628 178.438 176.870 -0.100 0.000 1.068 58 L CA -0.149 54.538 54.840 -0.255 0.000 0.894 58 L CB 0.288 41.893 42.059 -0.756 0.000 1.275 58 L HN 0.766 nan 8.230 nan 0.000 0.432 59 Q N 2.646 122.467 119.800 0.034 0.000 2.061 59 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 59 Q C 0.483 176.495 176.000 0.021 0.000 0.984 59 Q CA 1.472 57.293 55.803 0.030 0.000 0.846 59 Q CB 0.274 29.048 28.738 0.061 0.000 0.902 59 Q HN 0.711 nan 8.270 nan 0.000 0.421 60 R N -2.599 117.936 120.500 0.058 0.000 2.734 60 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 60 R C -1.451 174.923 176.300 0.123 0.000 1.021 60 R CA -0.014 56.124 56.100 0.064 0.000 0.893 60 R CB 1.882 32.221 30.300 0.065 0.000 1.244 60 R HN 0.165 nan 8.270 nan 0.000 0.464 61 G N 0.974 109.863 108.800 0.148 0.000 2.618 61 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 61 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 61 G C -1.486 173.526 174.900 0.186 0.000 1.458 61 G CA -0.248 45.044 45.100 0.320 0.000 1.224 61 G HN 0.400 nan 8.290 nan 0.000 0.576 62 S N -0.000 115.818 115.700 0.197 0.000 2.532 62 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 62 S C 0.287 174.862 174.600 -0.042 0.000 1.083 62 S CA -0.424 57.751 58.200 -0.041 0.000 1.025 62 S CB 1.976 65.222 63.200 0.078 0.000 1.056 62 S HN 1.214 nan 8.310 nan 0.000 0.494 63 A N 1.796 124.374 122.820 -0.403 0.000 2.312 63 A HA 0.847 5.167 4.320 -0.000 0.000 0.328 63 A C -1.527 175.784 177.584 -0.455 0.000 1.158 63 A CA -0.387 51.495 52.037 -0.259 0.000 0.821 63 A CB 0.375 19.163 19.000 -0.353 0.000 1.170 63 A HN 0.735 nan 8.150 nan 0.000 0.490 64 Y N -0.189 120.082 120.300 -0.049 0.000 2.588 64 Y HA 0.546 5.096 4.550 0.000 0.000 0.343 64 Y C 1.112 176.993 175.900 -0.033 0.000 1.065 64 Y CA 0.114 58.184 58.100 -0.050 0.000 1.038 64 Y CB 1.677 40.090 38.460 -0.077 0.000 1.297 64 Y HN 1.442 nan 8.280 nan 0.000 0.467 65 G N 1.103 109.973 108.800 0.117 0.000 2.627 65 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.312 65 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.312 65 G C 1.340 176.289 174.900 0.081 0.000 1.299 65 G CA 0.841 45.991 45.100 0.083 0.000 0.989 65 G HN 1.431 nan 8.290 nan 0.000 0.547 66 G N -0.819 108.039 108.800 0.096 0.000 2.719 66 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 66 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 66 G C 1.923 176.949 174.900 0.211 0.000 1.234 66 G CA 3.096 48.287 45.100 0.153 0.000 0.788 66 G HN 1.507 nan 8.290 nan 0.000 0.619 67 V N 0.566 120.541 119.914 0.102 0.000 2.428 67 V HA -0.203 3.917 4.120 -0.000 0.000 0.255 67 V C 2.708 178.902 176.094 0.166 0.000 1.080 67 V CA 1.881 64.212 62.300 0.052 0.000 1.083 67 V CB -0.449 31.339 31.823 -0.057 0.000 0.665 67 V HN 0.345 nan 8.190 nan 0.000 0.461 68 L N 0.268 121.540 121.223 0.083 0.000 2.395 68 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 68 L C 2.252 179.146 176.870 0.040 0.000 1.130 68 L CA 2.091 56.937 54.840 0.009 0.000 0.826 68 L CB -0.183 41.831 42.059 -0.076 0.000 0.941 68 L HN 0.529 nan 8.230 nan 0.000 0.451 69 S N -3.000 112.757 115.700 0.094 0.000 2.613 69 S HA 0.146 4.616 4.470 -0.000 0.000 0.235 69 S C 1.322 175.968 174.600 0.076 0.000 1.073 69 S CA -0.154 58.085 58.200 0.066 0.000 0.899 69 S CB -0.281 62.949 63.200 0.050 0.000 0.818 69 S HN 0.368 nan 8.310 nan 0.000 0.484 70 N N 0.699 119.494 118.700 0.158 0.000 2.280 70 N HA 0.387 5.127 4.740 -0.000 0.000 0.192 70 N C -1.120 174.247 175.510 -0.237 0.000 1.109 70 N CA 0.261 53.303 53.050 -0.013 0.000 0.855 70 N CB 0.191 38.669 38.487 -0.016 0.000 0.974 70 N HN 0.382 nan 8.380 nan 0.000 0.482 71 F N -0.696 119.274 119.950 0.034 0.000 2.629 71 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 71 F C 0.147 175.976 175.800 0.048 0.000 1.081 71 F CA -1.262 56.768 58.000 0.051 0.000 0.954 71 F CB 1.778 40.825 39.000 0.079 0.000 1.337 71 F HN -0.383 nan 8.300 nan 0.000 0.474 72 S N 0.326 116.188 115.700 0.270 0.000 2.672 72 S HA 0.855 5.325 4.470 -0.000 0.000 0.291 72 S C -0.698 174.036 174.600 0.222 0.000 1.145 72 S CA -0.029 58.278 58.200 0.177 0.000 1.013 72 S CB 0.967 64.225 63.200 0.098 0.000 1.017 72 S HN 1.162 nan 8.310 nan 0.000 0.487 73 G N 1.804 110.748 108.800 0.240 0.000 2.749 73 G HA2 0.774 4.734 3.960 -0.000 0.000 0.300 73 G HA3 0.774 4.734 3.960 -0.000 0.000 0.300 73 G C -0.722 174.345 174.900 0.279 0.000 1.352 73 G CA -0.129 45.132 45.100 0.268 0.000 0.789 73 G HN 1.089 nan 8.290 nan 0.000 0.509 74 T N -3.071 111.649 114.554 0.277 0.000 2.916 74 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 74 T C -1.257 173.573 174.700 0.216 0.000 1.064 74 T CA -0.868 61.393 62.100 0.268 0.000 1.011 74 T CB 1.875 70.873 68.868 0.218 0.000 1.152 74 T HN 1.306 nan 8.240 nan 0.000 0.510 75 V N 1.482 121.521 119.914 0.209 0.000 2.378 75 V HA 0.554 4.674 4.120 -0.000 0.000 0.288 75 V C -0.289 175.929 176.094 0.207 0.000 1.016 75 V CA -0.856 61.473 62.300 0.048 0.000 0.840 75 V CB 1.065 32.877 31.823 -0.017 0.000 0.994 75 V HN 0.998 nan 8.190 nan 0.000 0.431 76 K N 6.243 126.742 120.400 0.166 0.000 2.263 76 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 76 K C -1.509 175.203 176.600 0.187 0.000 1.089 76 K CA -0.538 55.895 56.287 0.243 0.000 0.907 76 K CB 0.442 33.163 32.500 0.368 0.000 1.148 76 K HN 0.736 nan 8.250 nan 0.000 0.470 77 Y N 3.964 124.339 120.300 0.126 0.000 2.593 77 Y HA 0.132 4.682 4.550 0.000 0.000 0.331 77 Y C -0.234 175.703 175.900 0.062 0.000 0.986 77 Y CA -0.408 57.697 58.100 0.009 0.000 1.262 77 Y CB 0.357 38.795 38.460 -0.038 0.000 1.098 77 Y HN 0.785 nan 8.280 nan 0.000 0.506 78 S N 4.321 119.885 115.700 -0.226 0.000 3.766 78 S HA -0.138 4.332 4.470 -0.000 0.000 0.416 78 S C 1.002 175.545 174.600 -0.096 0.000 0.902 78 S CA 1.268 59.314 58.200 -0.256 0.000 1.283 78 S CB -1.658 61.246 63.200 -0.493 0.000 0.891 78 S HN 2.226 nan 8.310 nan 0.000 0.556 79 G N 0.120 108.899 108.800 -0.036 0.000 2.155 79 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 79 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 79 G C 0.036 174.931 174.900 -0.009 0.000 0.983 79 G CA 0.539 45.629 45.100 -0.018 0.000 0.676 79 G HN 1.699 nan 8.290 nan 0.000 0.528 80 S N -0.819 114.901 115.700 0.033 0.000 2.541 80 S HA 0.785 5.255 4.470 -0.000 0.000 0.280 80 S C -0.297 174.306 174.600 0.005 0.000 1.112 80 S CA -0.298 57.879 58.200 -0.038 0.000 0.925 80 S CB 2.284 65.456 63.200 -0.047 0.000 1.067 80 S HN 0.461 nan 8.310 nan 0.000 0.479 81 S N 1.126 116.717 115.700 -0.181 0.000 2.578 81 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 81 S C -1.546 172.898 174.600 -0.261 0.000 1.091 81 S CA -0.506 57.682 58.200 -0.021 0.000 1.032 81 S CB 0.615 63.833 63.200 0.029 0.000 1.064 81 S HN 0.597 nan 8.310 nan 0.000 0.508 82 Y N -0.277 120.080 120.300 0.096 0.000 2.644 82 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 82 Y C -2.735 173.234 175.900 0.116 0.000 1.119 82 Y CA -2.521 55.634 58.100 0.092 0.000 1.060 82 Y CB 0.061 38.575 38.460 0.091 0.000 1.294 82 Y HN 0.390 nan 8.280 nan 0.000 0.472 83 P HA 0.119 nan 4.420 nan 0.000 0.269 83 P C -1.191 176.269 177.300 0.267 0.000 1.209 83 P CA 0.390 63.615 63.100 0.210 0.000 0.776 83 P CB 0.393 32.174 31.700 0.135 0.000 0.876 84 F N 3.528 123.520 119.950 0.071 0.000 2.617 84 F HA 0.455 4.982 4.527 0.000 0.000 0.325 84 F C -2.619 173.200 175.800 0.032 0.000 1.179 84 F CA -2.774 55.252 58.000 0.043 0.000 0.965 84 F CB 1.151 40.176 39.000 0.041 0.000 1.232 84 F HN 0.222 nan 8.300 nan 0.000 0.461 85 P HA 0.046 nan 4.420 nan 0.000 0.267 85 P C -0.553 176.648 177.300 -0.165 0.000 1.195 85 P CA 0.276 63.009 63.100 -0.610 0.000 0.773 85 P CB 0.440 31.886 31.700 -0.424 0.000 0.837 86 T N -1.920 112.601 114.554 -0.055 0.000 2.904 86 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 86 T C 0.822 175.523 174.700 0.002 0.000 1.018 86 T CA -0.065 62.060 62.100 0.041 0.000 1.075 86 T CB 0.561 69.466 68.868 0.062 0.000 0.986 86 T HN 0.474 nan 8.240 nan 0.000 0.523 87 T N -1.706 112.863 114.554 0.024 0.000 2.975 87 T HA 0.350 4.700 4.350 -0.000 0.000 0.261 87 T C 0.615 175.326 174.700 0.017 0.000 0.984 87 T CA 0.051 62.160 62.100 0.015 0.000 0.911 87 T CB -0.040 68.843 68.868 0.024 0.000 1.127 87 T HN 1.013 nan 8.240 nan 0.000 0.514 88 S N 0.245 115.955 115.700 0.016 0.000 2.537 88 S HA 0.508 4.979 4.470 -0.000 0.000 0.270 88 S C -1.231 173.348 174.600 -0.035 0.000 1.142 88 S CA -0.882 57.323 58.200 0.008 0.000 0.870 88 S CB 2.294 65.517 63.200 0.040 0.000 1.112 88 S HN 0.275 nan 8.310 nan 0.000 0.466 89 E N 1.408 121.589 120.200 -0.030 0.000 2.392 89 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 89 E C 0.445 176.997 176.600 -0.082 0.000 1.024 89 E CA -0.092 56.276 56.400 -0.054 0.000 0.903 89 E CB 0.627 30.317 29.700 -0.017 0.000 0.963 89 E HN 0.775 nan 8.360 nan 0.000 0.432 90 T N 1.625 116.085 114.554 -0.156 0.000 2.847 90 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 90 T C -2.284 172.460 174.700 0.073 0.000 0.984 90 T CA -1.670 60.338 62.100 -0.154 0.000 0.988 90 T CB 1.039 69.717 68.868 -0.316 0.000 1.040 90 T HN 0.258 nan 8.240 nan 0.000 0.528 91 P HA 0.193 nan 4.420 nan 0.000 0.271 91 P C -0.312 177.133 177.300 0.243 0.000 1.238 91 P CA -0.502 62.707 63.100 0.183 0.000 0.794 91 P CB 0.326 32.145 31.700 0.199 0.000 0.959 92 R N -0.283 120.327 120.500 0.183 0.000 2.428 92 R HA 0.653 4.993 4.340 -0.000 0.000 0.294 92 R C -1.094 175.349 176.300 0.239 0.000 1.000 92 R CA -0.944 55.301 56.100 0.242 0.000 0.960 92 R CB 0.465 30.869 30.300 0.174 0.000 1.076 92 R HN 0.098 nan 8.270 nan 0.000 0.475 93 V N 2.614 122.710 119.914 0.303 0.000 2.667 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.308 93 V C 0.173 176.447 176.094 0.300 0.000 1.048 93 V CA -0.883 61.542 62.300 0.208 0.000 0.928 93 V CB 1.861 33.776 31.823 0.153 0.000 1.004 93 V HN 0.707 nan 8.190 nan 0.000 0.444 94 V N 1.437 121.447 119.914 0.161 0.000 2.612 94 V HA 0.662 4.782 4.120 -0.000 0.000 0.301 94 V C -1.350 174.748 176.094 0.007 0.000 1.046 94 V CA -0.660 61.733 62.300 0.156 0.000 0.946 94 V CB 1.373 33.259 31.823 0.106 0.000 1.003 94 V HN 0.657 nan 8.190 nan 0.000 0.459 95 Y N 3.349 123.685 120.300 0.060 0.000 2.331 95 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 95 Y C 0.670 176.602 175.900 0.052 0.000 0.960 95 Y CA -0.839 57.320 58.100 0.099 0.000 1.130 95 Y CB 1.869 40.456 38.460 0.212 0.000 1.164 95 Y HN 0.891 nan 8.280 nan 0.000 0.458 96 N N 1.512 120.284 118.700 0.119 0.000 2.672 96 N HA 0.408 5.148 4.740 -0.000 0.000 0.295 96 N C -1.107 174.448 175.510 0.075 0.000 1.924 96 N CA -0.358 52.741 53.050 0.082 0.000 0.851 96 N CB 1.199 39.708 38.487 0.037 0.000 1.281 96 N HN 0.359 nan 8.380 nan 0.000 0.494 97 S N 0.268 116.032 115.700 0.107 0.000 2.586 97 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 97 S C -0.198 174.457 174.600 0.091 0.000 1.131 97 S CA -0.724 57.522 58.200 0.077 0.000 0.848 97 S CB 1.459 64.694 63.200 0.058 0.000 1.091 97 S HN 0.379 nan 8.310 nan 0.000 0.453 98 R N 0.779 121.294 120.500 0.026 0.000 2.297 98 R HA 0.141 4.481 4.340 -0.000 0.000 0.197 98 R C 0.083 176.333 176.300 -0.083 0.000 0.943 98 R CA 0.396 56.468 56.100 -0.047 0.000 1.038 98 R CB -0.140 30.082 30.300 -0.131 0.000 0.957 98 R HN 0.570 nan 8.270 nan 0.000 0.484 99 T N 1.856 116.407 114.554 -0.005 0.000 2.851 99 T HA 0.045 4.395 4.350 -0.000 0.000 0.298 99 T C -0.168 174.581 174.700 0.082 0.000 0.977 99 T CA -0.240 61.858 62.100 -0.003 0.000 1.126 99 T CB 1.013 69.883 68.868 0.003 0.000 0.916 99 T HN 0.019 nan 8.240 nan 0.000 0.529 100 D N 3.507 123.949 120.400 0.071 0.000 2.412 100 D HA 0.067 4.707 4.640 -0.000 0.000 0.257 100 D C 0.343 176.778 176.300 0.225 0.000 1.217 100 D CA 0.454 54.557 54.000 0.172 0.000 0.897 100 D CB 0.756 41.623 40.800 0.112 0.000 1.132 100 D HN 0.462 nan 8.370 nan 0.000 0.493 101 K N 3.206 123.804 120.400 0.330 0.000 2.185 101 K HA 0.536 4.856 4.320 -0.000 0.000 0.240 101 K C -2.843 174.041 176.600 0.473 0.000 0.983 101 K CA -1.830 54.655 56.287 0.331 0.000 0.873 101 K CB 1.787 34.398 32.500 0.186 0.000 1.118 101 K HN -0.060 nan 8.250 nan 0.000 0.441 102 P HA 0.041 nan 4.420 nan 0.000 0.274 102 P C -1.612 175.800 177.300 0.187 0.000 1.256 102 P CA -0.188 62.937 63.100 0.042 0.000 0.795 102 P CB 0.279 31.985 31.700 0.010 0.000 1.038 103 W N 4.384 125.566 121.300 -0.197 0.000 2.322 103 W HA 0.343 5.003 4.660 -0.000 0.000 0.321 103 W C -2.104 174.373 176.519 -0.069 0.000 0.991 103 W CA -2.984 54.343 57.345 -0.030 0.000 1.448 103 W CB 0.354 29.703 29.460 -0.185 0.000 1.239 103 W HN 0.267 nan 8.180 nan 0.000 0.399 104 P HA -0.071 nan 4.420 nan 0.000 0.233 104 P C -0.452 176.684 177.300 -0.275 0.000 1.576 104 P CA 0.676 63.653 63.100 -0.206 0.000 0.962 104 P CB -0.121 31.466 31.700 -0.188 0.000 1.859 105 V N 1.218 120.857 119.914 -0.459 0.000 2.459 105 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 105 V C 0.266 176.118 176.094 -0.404 0.000 1.029 105 V CA -0.744 61.252 62.300 -0.508 0.000 0.874 105 V CB 1.735 32.954 31.823 -1.006 0.000 0.985 105 V HN 0.411 nan 8.190 nan 0.000 0.438 106 A N 5.121 127.723 122.820 -0.363 0.000 2.459 106 A HA 0.829 5.149 4.320 -0.000 0.000 0.296 106 A C -1.555 175.666 177.584 -0.605 0.000 1.039 106 A CA -0.503 51.258 52.037 -0.460 0.000 0.698 106 A CB 1.361 20.095 19.000 -0.443 0.000 1.261 106 A HN 0.583 nan 8.150 nan 0.000 0.405 107 L N 1.976 122.815 121.223 -0.640 0.000 2.312 107 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 107 L C -1.072 175.403 176.870 -0.659 0.000 1.070 107 L CA -0.127 54.339 54.840 -0.622 0.000 0.805 107 L CB 0.403 42.123 42.059 -0.565 0.000 1.174 107 L HN 0.602 nan 8.230 nan 0.000 0.434 108 Y N 4.462 124.701 120.300 -0.102 0.000 2.555 108 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 108 Y C -0.293 175.636 175.900 0.047 0.000 0.984 108 Y CA -0.549 57.540 58.100 -0.017 0.000 1.298 108 Y CB 0.785 39.246 38.460 0.002 0.000 1.094 108 Y HN 0.311 nan 8.280 nan 0.000 0.500 109 L N 3.268 124.591 121.223 0.167 0.000 2.309 109 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 109 L C -0.189 176.945 176.870 0.440 0.000 1.036 109 L CA -0.556 54.438 54.840 0.256 0.000 0.806 109 L CB 1.723 43.755 42.059 -0.044 0.000 1.220 109 L HN 0.414 nan 8.230 nan 0.000 0.429 110 T N 2.482 117.336 114.554 0.500 0.000 2.840 110 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 110 T C -2.585 172.126 174.700 0.018 0.000 0.991 110 T CA -1.538 60.729 62.100 0.278 0.000 0.964 110 T CB 1.803 70.755 68.868 0.140 0.000 0.954 110 T HN 0.247 nan 8.240 nan 0.000 0.438 111 P HA 0.154 nan 4.420 nan 0.000 0.268 111 P C 0.077 177.173 177.300 -0.340 0.000 1.205 111 P CA -0.469 62.196 63.100 -0.726 0.000 0.771 111 P CB 0.398 31.824 31.700 -0.457 0.000 0.858 112 V N 0.213 119.930 119.914 -0.329 0.000 3.134 112 V HA 0.287 4.407 4.120 -0.000 0.000 0.313 112 V C 1.775 177.799 176.094 -0.117 0.000 1.069 112 V CA -0.080 62.126 62.300 -0.158 0.000 1.048 112 V CB 0.732 32.487 31.823 -0.114 0.000 1.119 112 V HN 0.532 nan 8.190 nan 0.000 0.461 113 S N 1.447 117.109 115.700 -0.064 0.000 2.372 113 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 113 S C 1.881 176.461 174.600 -0.033 0.000 1.044 113 S CA 2.653 60.834 58.200 -0.033 0.000 1.050 113 S CB -0.721 62.475 63.200 -0.007 0.000 0.901 113 S HN 1.413 nan 8.310 nan 0.000 0.447 114 S N 1.049 116.725 115.700 -0.039 0.000 2.561 114 S HA 0.456 4.926 4.470 -0.000 0.000 0.225 114 S C 0.730 175.301 174.600 -0.049 0.000 0.977 114 S CA 0.398 58.580 58.200 -0.031 0.000 0.926 114 S CB -0.636 62.550 63.200 -0.023 0.000 0.769 114 S HN 0.721 nan 8.310 nan 0.000 0.533 115 A N 1.838 124.601 122.820 -0.095 0.000 2.584 115 A HA 0.482 4.802 4.320 -0.000 0.000 0.239 115 A C 1.287 178.836 177.584 -0.058 0.000 1.043 115 A CA 0.281 52.245 52.037 -0.121 0.000 0.756 115 A CB -0.653 18.202 19.000 -0.241 0.000 0.963 115 A HN 0.539 nan 8.150 nan 0.000 0.511 116 G N 1.903 110.689 108.800 -0.025 0.000 2.519 116 G HA2 0.304 4.264 3.960 -0.000 0.000 0.161 116 G HA3 0.304 4.264 3.960 -0.000 0.000 0.161 116 G C 1.130 176.036 174.900 0.009 0.000 1.671 116 G CA 0.637 45.738 45.100 0.003 0.000 1.028 116 G HN 1.274 nan 8.290 nan 0.000 0.486 117 G N -2.042 106.773 108.800 0.026 0.000 2.828 117 G HA2 0.286 4.246 3.960 -0.000 0.000 0.201 117 G HA3 0.286 4.246 3.960 -0.000 0.000 0.201 117 G C -0.007 174.922 174.900 0.048 0.000 1.102 117 G CA 0.408 45.527 45.100 0.032 0.000 0.815 117 G HN 0.517 nan 8.290 nan 0.000 0.590 118 V N 2.482 122.430 119.914 0.058 0.000 2.240 118 V HA 0.512 4.632 4.120 -0.000 0.000 0.265 118 V C 1.222 177.377 176.094 0.101 0.000 1.073 118 V CA -0.013 62.333 62.300 0.077 0.000 0.857 118 V CB 0.525 32.389 31.823 0.067 0.000 1.114 118 V HN 0.406 nan 8.190 nan 0.000 0.469 119 A N 5.095 127.998 122.820 0.139 0.000 2.168 119 A HA 0.246 4.566 4.320 -0.000 0.000 0.215 119 A C 0.838 178.592 177.584 0.283 0.000 1.152 119 A CA 1.038 53.207 52.037 0.220 0.000 0.716 119 A CB -0.024 19.140 19.000 0.273 0.000 0.794 119 A HN 0.601 nan 8.150 nan 0.000 0.465 120 I N -0.271 120.415 120.570 0.193 0.000 2.571 120 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 120 I C -0.989 175.185 176.117 0.095 0.000 1.134 120 I CA -0.670 60.707 61.300 0.129 0.000 1.052 120 I CB 2.184 40.232 38.000 0.080 0.000 1.237 120 I HN -0.035 nan 8.210 nan 0.000 0.435 121 K N 3.943 124.393 120.400 0.083 0.000 2.218 121 K HA 0.565 4.885 4.320 -0.000 0.000 0.276 121 K C 0.168 176.815 176.600 0.078 0.000 1.022 121 K CA -0.187 56.146 56.287 0.076 0.000 0.946 121 K CB 1.262 33.805 32.500 0.072 0.000 1.000 121 K HN 0.660 nan 8.250 nan 0.000 0.468 122 A N 1.831 124.697 122.820 0.078 0.000 2.520 122 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 122 A C 1.205 178.854 177.584 0.108 0.000 1.072 122 A CA 0.718 52.807 52.037 0.086 0.000 0.761 122 A CB -0.652 18.391 19.000 0.072 0.000 1.004 122 A HN 0.927 nan 8.150 nan 0.000 0.499 123 G N 1.458 110.347 108.800 0.149 0.000 2.199 123 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 123 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 123 G C 0.601 175.662 174.900 0.268 0.000 0.982 123 G CA 0.831 46.058 45.100 0.211 0.000 0.632 123 G HN 2.126 nan 8.290 nan 0.000 0.529 124 S N -0.097 115.695 115.700 0.154 0.000 2.601 124 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 124 S C 0.200 174.726 174.600 -0.123 0.000 1.305 124 S CA -0.506 57.731 58.200 0.062 0.000 1.022 124 S CB 2.213 65.441 63.200 0.047 0.000 0.940 124 S HN 1.268 nan 8.310 nan 0.000 0.525 125 L N 2.892 123.920 121.223 -0.325 0.000 2.433 125 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 125 L C 0.645 177.384 176.870 -0.218 0.000 1.128 125 L CA -0.015 54.450 54.840 -0.625 0.000 0.875 125 L CB -0.146 41.498 42.059 -0.690 0.000 1.171 125 L HN 0.763 nan 8.230 nan 0.000 0.463 126 I N 4.195 124.659 120.570 -0.176 0.000 2.731 126 I HA 0.321 4.491 4.170 -0.000 0.000 0.260 126 I C 0.849 177.037 176.117 0.117 0.000 1.138 126 I CA 0.871 62.160 61.300 -0.018 0.000 1.461 126 I CB -0.990 36.984 38.000 -0.044 0.000 1.128 126 I HN 0.709 nan 8.210 nan 0.000 0.438 127 A N -0.069 122.805 122.820 0.091 0.000 2.586 127 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 127 A C -1.536 176.130 177.584 0.135 0.000 1.062 127 A CA -0.393 51.816 52.037 0.286 0.000 0.666 127 A CB 1.424 20.644 19.000 0.366 0.000 1.281 127 A HN -0.206 nan 8.150 nan 0.000 0.421 128 V N 1.538 121.608 119.914 0.260 0.000 2.482 128 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 128 V C -0.763 175.491 176.094 0.267 0.000 1.026 128 V CA -0.175 62.223 62.300 0.162 0.000 0.856 128 V CB 1.186 33.044 31.823 0.060 0.000 1.001 128 V HN 0.686 nan 8.190 nan 0.000 0.424 129 L N 5.952 127.360 121.223 0.309 0.000 2.296 129 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 129 L C -0.542 176.596 176.870 0.447 0.000 1.023 129 L CA -0.489 54.579 54.840 0.380 0.000 0.812 129 L CB 1.932 44.236 42.059 0.408 0.000 1.223 129 L HN 0.472 nan 8.230 nan 0.000 0.421 130 I N 4.617 125.385 120.570 0.331 0.000 2.312 130 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 130 I C -0.193 176.103 176.117 0.299 0.000 1.008 130 I CA -0.350 61.098 61.300 0.247 0.000 1.226 130 I CB 1.637 39.712 38.000 0.126 0.000 1.371 130 I HN 0.466 nan 8.210 nan 0.000 0.468 131 L N 7.547 128.926 121.223 0.260 0.000 2.281 131 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 131 L C 0.020 176.950 176.870 0.100 0.000 1.074 131 L CA -0.313 54.579 54.840 0.088 0.000 0.817 131 L CB 0.547 42.369 42.059 -0.395 0.000 1.168 131 L HN 0.638 nan 8.230 nan 0.000 0.434 132 R N 4.979 125.526 120.500 0.078 0.000 2.474 132 R HA 0.371 4.711 4.340 -0.000 0.000 0.295 132 R C -0.964 175.297 176.300 -0.066 0.000 0.980 132 R CA -0.569 55.560 56.100 0.049 0.000 0.934 132 R CB 1.041 31.371 30.300 0.049 0.000 1.101 132 R HN 0.770 nan 8.270 nan 0.000 0.469 133 N N 2.284 120.929 118.700 -0.092 0.000 2.295 133 N HA 0.325 5.065 4.740 -0.000 0.000 0.293 133 N C -1.690 173.731 175.510 -0.149 0.000 1.040 133 N CA -0.274 52.594 53.050 -0.302 0.000 0.840 133 N CB 2.230 40.287 38.487 -0.716 0.000 1.468 133 N HN 0.749 nan 8.380 nan 0.000 0.478 134 T N -0.228 114.265 114.554 -0.102 0.000 2.696 134 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 134 T C -0.882 173.852 174.700 0.057 0.000 1.095 134 T CA -0.929 61.165 62.100 -0.010 0.000 1.026 134 T CB 1.629 70.534 68.868 0.062 0.000 1.390 134 T HN 0.690 nan 8.240 nan 0.000 0.513 135 N N -0.620 118.156 118.700 0.126 0.000 2.823 135 N HA 0.172 4.912 4.740 -0.000 0.000 0.251 135 N C -0.443 175.196 175.510 0.214 0.000 1.392 135 N CA -0.780 52.337 53.050 0.111 0.000 0.864 135 N CB 1.218 39.770 38.487 0.107 0.000 1.481 135 N HN 0.918 nan 8.380 nan 0.000 0.508 136 N N -0.853 117.972 118.700 0.208 0.000 2.461 136 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 136 N C 0.214 175.841 175.510 0.195 0.000 1.134 136 N CA -0.010 53.192 53.050 0.254 0.000 0.878 136 N CB -0.045 38.600 38.487 0.263 0.000 0.972 136 N HN 0.518 nan 8.380 nan 0.000 0.456 137 Y N 2.341 122.684 120.300 0.072 0.000 2.396 137 Y HA 0.201 4.751 4.550 0.000 0.000 0.292 137 Y C 0.498 176.422 175.900 0.040 0.000 1.128 137 Y CA 0.295 58.426 58.100 0.052 0.000 1.194 137 Y CB 0.233 38.723 38.460 0.050 0.000 1.124 137 Y HN 0.220 nan 8.280 nan 0.000 0.543 138 N N -1.863 116.743 118.700 -0.157 0.000 3.343 138 N HA 0.214 4.954 4.740 -0.000 0.000 0.330 138 N C -0.533 174.913 175.510 -0.108 0.000 1.560 138 N CA -0.062 52.836 53.050 -0.253 0.000 0.752 138 N CB 1.204 39.578 38.487 -0.189 0.000 1.863 138 N HN -0.068 nan 8.380 nan 0.000 0.636 139 S N -1.173 114.460 115.700 -0.113 0.000 2.573 139 S HA 0.180 4.650 4.470 -0.000 0.000 0.244 139 S C -0.762 173.749 174.600 -0.149 0.000 0.984 139 S CA -0.556 57.583 58.200 -0.103 0.000 1.001 139 S CB -0.665 62.481 63.200 -0.091 0.000 0.788 139 S HN 0.408 nan 8.310 nan 0.000 0.456 140 D N 2.900 123.186 120.400 -0.190 0.000 2.345 140 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 140 D C -0.520 175.460 176.300 -0.533 0.000 1.108 140 D CA 0.396 54.128 54.000 -0.446 0.000 0.894 140 D CB 0.734 41.259 40.800 -0.458 0.000 1.203 140 D HN 0.325 nan 8.370 nan 0.000 0.430 141 D N 2.654 122.620 120.400 -0.724 0.000 2.386 141 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 141 D C -1.341 174.692 176.300 -0.444 0.000 1.336 141 D CA -0.440 53.297 54.000 -0.439 0.000 0.976 141 D CB 0.228 40.899 40.800 -0.215 0.000 1.257 141 D HN 0.016 nan 8.370 nan 0.000 0.570 142 F N 1.091 121.052 119.950 0.019 0.000 2.492 142 F HA 0.420 4.947 4.527 -0.000 0.000 0.327 142 F C 0.712 176.533 175.800 0.036 0.000 1.079 142 F CA -0.701 57.303 58.000 0.007 0.000 0.967 142 F CB 1.727 40.757 39.000 0.049 0.000 1.169 142 F HN 0.074 nan 8.300 nan 0.000 0.472 143 Q N 2.120 122.003 119.800 0.139 0.000 2.331 143 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 143 Q C -1.660 174.259 176.000 -0.134 0.000 1.006 143 Q CA -0.669 55.175 55.803 0.068 0.000 0.818 143 Q CB 2.352 31.096 28.738 0.010 0.000 1.276 143 Q HN 0.436 nan 8.270 nan 0.000 0.450 144 F N 1.472 121.327 119.950 -0.159 0.000 2.385 144 F HA 0.271 4.798 4.527 -0.000 0.000 0.360 144 F C 0.039 175.494 175.800 -0.575 0.000 1.122 144 F CA -0.786 56.981 58.000 -0.388 0.000 1.090 144 F CB 1.272 40.093 39.000 -0.297 0.000 1.150 144 F HN 0.178 nan 8.300 nan 0.000 0.472 145 V N 4.104 123.693 119.914 -0.542 0.000 2.318 145 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 145 V C -0.857 174.911 176.094 -0.543 0.000 1.030 145 V CA -0.901 61.153 62.300 -0.411 0.000 0.844 145 V CB -0.029 31.658 31.823 -0.226 0.000 1.015 145 V HN 0.606 nan 8.190 nan 0.000 0.460 146 W N 4.255 125.595 121.300 0.066 0.000 2.361 146 W HA 0.486 5.146 4.660 -0.000 0.000 0.309 146 W C 0.379 176.925 176.519 0.045 0.000 1.122 146 W CA -0.654 56.733 57.345 0.069 0.000 1.208 146 W CB 0.533 30.077 29.460 0.140 0.000 1.246 146 W HN 0.391 nan 8.180 nan 0.000 0.490 147 N N 3.851 122.662 118.700 0.184 0.000 2.457 147 N HA 0.269 5.009 4.740 -0.000 0.000 0.250 147 N C -1.038 174.542 175.510 0.116 0.000 0.982 147 N CA -0.537 52.570 53.050 0.095 0.000 0.941 147 N CB 1.333 39.893 38.487 0.122 0.000 1.120 147 N HN 0.198 nan 8.380 nan 0.000 0.505 148 I N 3.341 123.928 120.570 0.029 0.000 2.337 148 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 148 I C -0.356 175.707 176.117 -0.090 0.000 1.046 148 I CA -0.318 60.989 61.300 0.013 0.000 1.324 148 I CB -0.306 37.700 38.000 0.010 0.000 1.409 148 I HN 0.285 nan 8.210 nan 0.000 0.494 149 Y N 4.668 124.907 120.300 -0.102 0.000 2.352 149 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 149 Y C 0.491 176.415 175.900 0.040 0.000 0.992 149 Y CA -1.010 57.070 58.100 -0.034 0.000 1.100 149 Y CB 1.618 40.058 38.460 -0.034 0.000 1.192 149 Y HN 0.611 nan 8.280 nan 0.000 0.458 150 A N 2.955 125.868 122.820 0.156 0.000 2.362 150 A HA 0.261 4.581 4.320 -0.000 0.000 0.276 150 A C 0.676 178.365 177.584 0.173 0.000 1.153 150 A CA -0.520 51.592 52.037 0.124 0.000 0.813 150 A CB 0.242 19.279 19.000 0.061 0.000 1.081 150 A HN 0.895 nan 8.150 nan 0.000 0.507 151 N N 1.217 120.009 118.700 0.154 0.000 2.416 151 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 151 N C 0.078 175.643 175.510 0.092 0.000 1.036 151 N CA 0.743 53.874 53.050 0.135 0.000 0.901 151 N CB 0.068 38.624 38.487 0.115 0.000 0.976 151 N HN 0.894 nan 8.380 nan 0.000 0.444 152 N N -0.534 118.214 118.700 0.080 0.000 2.697 152 N HA 0.161 4.901 4.740 -0.000 0.000 0.272 152 N C -1.401 174.148 175.510 0.066 0.000 1.381 152 N CA -0.525 52.564 53.050 0.065 0.000 0.797 152 N CB 1.190 39.710 38.487 0.055 0.000 1.523 152 N HN -0.270 nan 8.380 nan 0.000 0.518 153 D N 0.257 120.695 120.400 0.063 0.000 2.345 153 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 153 D C -0.433 175.911 176.300 0.073 0.000 1.108 153 D CA 0.015 54.057 54.000 0.069 0.000 0.894 153 D CB 1.896 42.734 40.800 0.064 0.000 1.203 153 D HN 0.157 nan 8.370 nan 0.000 0.430 154 V N 3.378 123.347 119.914 0.092 0.000 2.293 154 V HA 0.116 4.236 4.120 -0.000 0.000 0.275 154 V C 0.258 176.434 176.094 0.137 0.000 1.021 154 V CA -0.658 61.711 62.300 0.115 0.000 0.815 154 V CB 1.625 33.528 31.823 0.134 0.000 1.025 154 V HN 0.236 nan 8.190 nan 0.000 0.448 155 V N 6.199 126.174 119.914 0.102 0.000 2.465 155 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 155 V C 0.066 176.206 176.094 0.076 0.000 1.045 155 V CA -0.229 62.120 62.300 0.083 0.000 0.938 155 V CB 1.987 33.845 31.823 0.059 0.000 0.986 155 V HN 0.562 nan 8.190 nan 0.000 0.467 156 V N 8.324 128.270 119.914 0.053 0.000 2.275 156 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 156 V C -2.229 173.869 176.094 0.006 0.000 1.028 156 V CA -1.895 60.415 62.300 0.018 0.000 0.810 156 V CB 1.315 33.116 31.823 -0.037 0.000 1.043 156 V HN 0.792 nan 8.190 nan 0.000 0.453 157 P HA 0.000 nan 4.420 nan 0.000 0.264 157 P C 0.257 177.553 177.300 -0.007 0.000 1.179 157 P CA 0.438 63.540 63.100 0.003 0.000 0.763 157 P CB 0.320 32.020 31.700 -0.001 0.000 0.806 158 T N 2.157 116.710 114.554 -0.001 0.000 2.851 158 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 158 T C 0.714 175.404 174.700 -0.018 0.000 0.977 158 T CA -0.287 61.813 62.100 -0.001 0.000 1.126 158 T CB -0.203 68.677 68.868 0.019 0.000 0.916 158 T HN 0.413 nan 8.240 nan 0.000 0.529 159 G N 2.759 111.543 108.800 -0.026 0.000 2.543 159 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 159 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 159 G C 0.396 175.255 174.900 -0.070 0.000 1.310 159 G CA -0.487 44.579 45.100 -0.057 0.000 1.025 159 G HN 1.041 nan 8.290 nan 0.000 0.502 160 G N -1.985 106.735 108.800 -0.133 0.000 2.537 160 G HA2 0.418 4.378 3.960 -0.000 0.000 0.273 160 G HA3 0.418 4.378 3.960 -0.000 0.000 0.273 160 G C 0.219 175.096 174.900 -0.040 0.000 1.189 160 G CA -0.311 44.694 45.100 -0.160 0.000 0.881 160 G HN 0.778 nan 8.290 nan 0.000 0.535 161 c N -0.382 118.275 118.600 0.096 0.000 2.553 161 c HA 0.434 5.004 4.570 -0.000 0.000 0.345 161 c C 0.436 174.335 174.090 -0.318 0.000 1.369 161 c CA -0.244 56.017 56.329 -0.113 0.000 2.447 161 c CB 0.990 43.441 42.510 -0.098 0.000 2.358 161 c HN 0.761 nan 8.230 nan 0.000 0.676 162 D N -0.311 119.727 120.400 -0.603 0.000 2.344 162 D HA 0.409 5.049 4.640 -0.000 0.000 0.239 162 D C -0.870 175.078 176.300 -0.587 0.000 1.064 162 D CA -0.239 53.358 54.000 -0.673 0.000 0.829 162 D CB 1.186 41.381 40.800 -1.009 0.000 1.129 162 D HN 0.234 nan 8.370 nan 0.000 0.506 163 V N 3.984 123.631 119.914 -0.446 0.000 2.258 163 V HA 0.226 4.346 4.120 -0.000 0.000 0.258 163 V C 0.200 176.184 176.094 -0.183 0.000 1.121 163 V CA -0.471 61.600 62.300 -0.381 0.000 0.942 163 V CB 0.279 31.802 31.823 -0.500 0.000 1.170 163 V HN 0.553 nan 8.190 nan 0.000 0.487 164 S N 3.777 119.420 115.700 -0.094 0.000 2.528 164 S HA 0.751 5.221 4.470 -0.000 0.000 0.277 164 S C 0.310 174.903 174.600 -0.011 0.000 1.297 164 S CA -0.090 58.107 58.200 -0.005 0.000 1.052 164 S CB 1.239 64.493 63.200 0.090 0.000 0.917 164 S HN 1.020 nan 8.310 nan 0.000 0.492 165 A N 3.472 126.287 122.820 -0.009 0.000 2.604 165 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 165 A C -0.981 176.600 177.584 -0.005 0.000 1.067 165 A CA -1.038 50.995 52.037 -0.007 0.000 0.683 165 A CB 1.122 20.116 19.000 -0.011 0.000 1.281 165 A HN 0.749 nan 8.150 nan 0.000 0.407 166 R N 1.508 122.006 120.500 -0.004 0.000 2.234 166 R HA 0.313 4.653 4.340 -0.000 0.000 0.324 166 R C -0.513 175.784 176.300 -0.005 0.000 1.054 166 R CA -0.662 55.437 56.100 -0.003 0.000 0.912 166 R CB 0.688 30.987 30.300 -0.002 0.000 1.030 166 R HN 0.799 nan 8.270 nan 0.000 0.455 167 D N 1.402 121.799 120.400 -0.005 0.000 2.351 167 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 167 D C 0.119 176.416 176.300 -0.006 0.000 1.275 167 D CA 0.184 54.181 54.000 -0.006 0.000 0.882 167 D CB 0.653 41.450 40.800 -0.004 0.000 1.221 167 D HN 0.252 nan 8.370 nan 0.000 0.485 168 V N 2.405 122.314 119.914 -0.007 0.000 3.319 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.278 168 V C -0.191 175.900 176.094 -0.005 0.000 1.349 168 V CA 1.146 63.441 62.300 -0.007 0.000 1.385 168 V CB -0.713 31.109 31.823 -0.002 0.000 0.773 168 V HN 0.564 nan 8.190 nan 0.000 0.376 169 T N 7.410 121.957 114.554 -0.012 0.000 2.851 169 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 169 T C 0.196 174.894 174.700 -0.003 0.000 0.977 169 T CA -0.118 61.976 62.100 -0.010 0.000 1.126 169 T CB 1.187 70.043 68.868 -0.019 0.000 0.916 169 T HN 0.778 nan 8.240 nan 0.000 0.529 170 V N 4.010 123.929 119.914 0.008 0.000 2.276 170 V HA 0.116 4.236 4.120 -0.000 0.000 0.249 170 V C 1.605 177.717 176.094 0.030 0.000 1.160 170 V CA -0.304 62.010 62.300 0.023 0.000 1.042 170 V CB -0.014 31.826 31.823 0.029 0.000 1.224 170 V HN 1.087 nan 8.190 nan 0.000 0.496 171 T N 4.241 118.808 114.554 0.020 0.000 3.400 171 T HA 0.012 4.362 4.350 -0.000 0.000 0.254 171 T C 1.613 176.396 174.700 0.138 0.000 1.153 171 T CA 0.604 62.712 62.100 0.014 0.000 1.012 171 T CB -0.637 68.161 68.868 -0.117 0.000 0.994 171 T HN 0.626 nan 8.240 nan 0.000 0.555 172 L N 2.013 123.309 121.223 0.120 0.000 2.034 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.217 172 L C -1.352 175.622 176.870 0.175 0.000 1.077 172 L CA 1.127 56.053 54.840 0.142 0.000 0.769 172 L CB -1.340 40.772 42.059 0.088 0.000 0.890 172 L HN 0.247 nan 8.230 nan 0.000 0.435 173 P HA -0.154 nan 4.420 nan 0.000 0.207 173 P C -0.759 176.618 177.300 0.127 0.000 0.945 173 P CA 0.586 63.769 63.100 0.137 0.000 1.033 173 P CB -1.049 30.743 31.700 0.152 0.000 1.023 174 D N 2.096 122.526 120.400 0.051 0.000 3.146 174 D HA -0.232 4.408 4.640 -0.000 0.000 0.205 174 D C 1.385 177.582 176.300 -0.170 0.000 1.060 174 D CA 0.493 54.486 54.000 -0.012 0.000 0.765 174 D CB -0.090 40.709 40.800 -0.003 0.000 1.160 174 D HN 0.375 nan 8.370 nan 0.000 0.523 175 Y N 5.237 125.255 120.300 -0.471 0.000 2.477 175 Y HA -0.398 4.152 4.550 0.000 0.000 0.220 175 Y C -1.075 174.307 175.900 -0.864 0.000 1.384 175 Y CA 2.883 60.437 58.100 -0.911 0.000 0.932 175 Y CB -1.932 36.256 38.460 -0.452 0.000 0.714 175 Y HN 0.535 nan 8.280 nan 0.000 0.552 176 P HA -0.000 nan 4.420 nan 0.000 0.217 176 P C 1.109 178.217 177.300 -0.321 0.000 1.150 176 P CA 1.675 64.315 63.100 -0.767 0.000 0.832 176 P CB -0.652 30.790 31.700 -0.429 0.000 0.787 177 G N 0.475 109.182 108.800 -0.156 0.000 2.945 177 G HA2 0.209 4.169 3.960 -0.000 0.000 0.248 177 G HA3 0.209 4.169 3.960 -0.000 0.000 0.248 177 G C -0.298 174.708 174.900 0.177 0.000 1.250 177 G CA 0.548 45.666 45.100 0.029 0.000 0.886 177 G HN 0.487 nan 8.290 nan 0.000 0.609 178 S N -1.375 114.394 115.700 0.116 0.000 2.616 178 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 178 S C -0.604 174.024 174.600 0.048 0.000 1.159 178 S CA -0.240 58.015 58.200 0.092 0.000 1.000 178 S CB 1.014 64.253 63.200 0.064 0.000 1.117 178 S HN 1.711 nan 8.310 nan 0.000 0.464 179 V N 0.138 120.070 119.914 0.030 0.000 2.973 179 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 179 V C -2.661 173.436 176.094 0.006 0.000 1.066 179 V CA -2.469 59.842 62.300 0.018 0.000 1.021 179 V CB 1.134 32.966 31.823 0.014 0.000 1.076 179 V HN 0.792 nan 8.190 nan 0.000 0.462 180 P HA 0.560 nan 4.420 nan 0.000 0.296 180 P C -1.011 176.288 177.300 -0.002 0.000 1.301 180 P CA -0.503 62.599 63.100 0.003 0.000 0.862 180 P CB 1.698 33.402 31.700 0.006 0.000 1.046 181 I N 4.438 125.005 120.570 -0.006 0.000 2.328 181 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 181 I C -2.216 173.895 176.117 -0.010 0.000 1.012 181 I CA -2.597 58.697 61.300 -0.011 0.000 1.195 181 I CB 1.476 39.465 38.000 -0.018 0.000 1.350 181 I HN 0.057 nan 8.210 nan 0.000 0.464 182 P HA 0.290 nan 4.420 nan 0.000 0.271 182 P C -0.942 176.354 177.300 -0.007 0.000 1.233 182 P CA 0.028 63.125 63.100 -0.005 0.000 0.764 182 P CB 0.505 32.203 31.700 -0.002 0.000 0.825 183 L N 3.254 124.472 121.223 -0.008 0.000 2.795 183 L HA 0.385 4.725 4.340 -0.000 0.000 0.260 183 L C -0.833 176.034 176.870 -0.006 0.000 0.935 183 L CA -0.074 54.762 54.840 -0.008 0.000 0.985 183 L CB 1.607 43.657 42.059 -0.015 0.000 1.433 183 L HN 0.399 nan 8.230 nan 0.000 0.447 184 T N 0.876 115.432 114.554 0.003 0.000 2.901 184 T HA 0.837 5.187 4.350 -0.000 0.000 0.293 184 T C -0.607 174.086 174.700 -0.012 0.000 1.084 184 T CA -0.766 61.342 62.100 0.013 0.000 1.008 184 T CB 2.165 71.055 68.868 0.037 0.000 1.170 184 T HN 0.454 nan 8.240 nan 0.000 0.509 185 V N -0.343 119.567 119.914 -0.007 0.000 2.686 185 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 185 V C -1.471 174.626 176.094 0.006 0.000 1.065 185 V CA -1.421 60.817 62.300 -0.103 0.000 0.894 185 V CB 0.910 32.644 31.823 -0.149 0.000 1.004 185 V HN 1.143 nan 8.190 nan 0.000 0.424 186 Y N 1.629 121.883 120.300 -0.078 0.000 2.338 186 Y HA 0.870 5.420 4.550 0.000 0.000 0.333 186 Y C -0.513 175.362 175.900 -0.041 0.000 0.968 186 Y CA -1.408 56.663 58.100 -0.048 0.000 1.123 186 Y CB 1.111 39.547 38.460 -0.041 0.000 1.165 186 Y HN 0.691 nan 8.280 nan 0.000 0.452 187 c N 3.488 122.137 118.600 0.082 0.000 2.319 187 c HA 0.678 5.248 4.570 -0.000 0.000 0.335 187 c C 1.753 175.912 174.090 0.115 0.000 1.274 187 c CA 0.103 56.456 56.329 0.040 0.000 1.806 187 c CB 0.629 43.160 42.510 0.035 0.000 2.329 187 c HN 1.133 nan 8.230 nan 0.000 0.524 188 A N 2.617 125.495 122.820 0.098 0.000 1.972 188 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 188 A C 0.863 178.480 177.584 0.056 0.000 1.169 188 A CA 1.630 53.724 52.037 0.093 0.000 0.635 188 A CB -0.043 18.993 19.000 0.061 0.000 0.810 188 A HN 0.795 nan 8.150 nan 0.000 0.446 189 K N 0.337 120.765 120.400 0.046 0.000 2.463 189 K HA 0.312 4.632 4.320 -0.000 0.000 0.255 189 K C -0.633 175.993 176.600 0.044 0.000 0.942 189 K CA -0.289 56.020 56.287 0.037 0.000 0.814 189 K CB 1.608 34.125 32.500 0.029 0.000 1.122 189 K HN 0.162 nan 8.250 nan 0.000 0.425 190 S N 3.328 119.052 115.700 0.039 0.000 2.593 190 S HA -0.072 4.398 4.470 -0.000 0.000 0.300 190 S C -0.235 174.389 174.600 0.040 0.000 1.267 190 S CA 0.641 58.864 58.200 0.038 0.000 1.065 190 S CB 0.035 63.254 63.200 0.032 0.000 0.807 190 S HN 0.555 nan 8.310 nan 0.000 0.499 191 Q N 3.220 123.043 119.800 0.039 0.000 2.578 191 Q HA 0.434 4.774 4.340 -0.000 0.000 0.284 191 Q C -1.702 174.311 176.000 0.022 0.000 0.960 191 Q CA -1.222 54.606 55.803 0.041 0.000 0.809 191 Q CB 0.541 29.320 28.738 0.068 0.000 1.462 191 Q HN 0.530 nan 8.270 nan 0.000 0.392 192 N N 1.272 119.984 118.700 0.019 0.000 2.458 192 N HA 0.376 5.116 4.740 -0.000 0.000 0.270 192 N C -0.882 174.607 175.510 -0.034 0.000 1.102 192 N CA 0.052 53.105 53.050 0.005 0.000 0.967 192 N CB 0.790 39.287 38.487 0.016 0.000 1.078 192 N HN 0.462 nan 8.380 nan 0.000 0.471 193 L N 0.574 121.776 121.223 -0.036 0.000 2.334 193 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 193 L C 0.777 177.643 176.870 -0.006 0.000 1.018 193 L CA -0.902 53.892 54.840 -0.076 0.000 0.811 193 L CB 1.942 43.986 42.059 -0.027 0.000 1.271 193 L HN 0.509 nan 8.230 nan 0.000 0.443 194 G N 0.817 109.610 108.800 -0.012 0.000 2.753 194 G HA2 0.550 4.510 3.960 -0.000 0.000 0.295 194 G HA3 0.550 4.510 3.960 -0.000 0.000 0.295 194 G C -2.054 172.841 174.900 -0.009 0.000 1.437 194 G CA -0.259 44.851 45.100 0.016 0.000 1.094 194 G HN 0.468 nan 8.290 nan 0.000 0.540 195 Y N 0.731 120.888 120.300 -0.237 0.000 2.581 195 Y HA 0.877 5.427 4.550 -0.000 0.000 0.345 195 Y C -1.395 174.387 175.900 -0.196 0.000 1.036 195 Y CA -2.569 55.277 58.100 -0.424 0.000 1.042 195 Y CB 1.748 39.673 38.460 -0.891 0.000 1.289 195 Y HN 0.969 nan 8.280 nan 0.000 0.471 196 Y N 0.928 121.041 120.300 -0.312 0.000 2.544 196 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 196 Y C -2.112 173.740 175.900 -0.080 0.000 1.062 196 Y CA -2.408 55.526 58.100 -0.278 0.000 1.023 196 Y CB 1.007 39.363 38.460 -0.173 0.000 1.308 196 Y HN 0.765 nan 8.280 nan 0.000 0.457 197 L N 3.626 124.987 121.223 0.229 0.000 2.357 197 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 197 L C -0.061 177.024 176.870 0.358 0.000 1.080 197 L CA -0.777 54.194 54.840 0.218 0.000 0.803 197 L CB 1.762 43.947 42.059 0.209 0.000 1.174 197 L HN 0.894 nan 8.230 nan 0.000 0.443 198 S N 0.369 116.228 115.700 0.264 0.000 2.546 198 S HA 0.984 5.454 4.470 -0.000 0.000 0.274 198 S C -0.494 174.256 174.600 0.250 0.000 1.121 198 S CA -0.385 57.991 58.200 0.294 0.000 0.887 198 S CB 2.309 65.673 63.200 0.273 0.000 1.094 198 S HN 1.101 nan 8.310 nan 0.000 0.474 199 G N 0.701 109.719 108.800 0.364 0.000 2.328 199 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 199 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 199 G C -1.007 174.109 174.900 0.360 0.000 1.435 199 G CA -0.678 44.626 45.100 0.339 0.000 0.865 199 G HN 0.847 nan 8.290 nan 0.000 0.601 200 T N 1.078 115.789 114.554 0.262 0.000 2.919 200 T HA 0.547 4.897 4.350 -0.000 0.000 0.302 200 T C 0.404 175.173 174.700 0.115 0.000 1.031 200 T CA 0.399 62.589 62.100 0.151 0.000 1.127 200 T CB 1.336 70.267 68.868 0.106 0.000 0.952 200 T HN 0.571 nan 8.240 nan 0.000 0.540 201 T N 0.774 115.315 114.554 -0.020 0.000 2.940 201 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 201 T C 0.568 175.220 174.700 -0.080 0.000 1.045 201 T CA -0.366 61.643 62.100 -0.150 0.000 1.018 201 T CB 1.423 70.142 68.868 -0.249 0.000 1.151 201 T HN 0.626 nan 8.240 nan 0.000 0.529 202 A N 1.337 124.100 122.820 -0.096 0.000 2.628 202 A HA 0.379 4.699 4.320 -0.000 0.000 0.267 202 A C -0.089 177.464 177.584 -0.051 0.000 1.159 202 A CA -0.361 51.647 52.037 -0.048 0.000 0.972 202 A CB 0.218 19.207 19.000 -0.018 0.000 1.211 202 A HN 0.778 nan 8.150 nan 0.000 0.576 203 D N -2.170 118.184 120.400 -0.076 0.000 2.552 203 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 203 D C 0.783 177.045 176.300 -0.063 0.000 1.139 203 D CA 0.098 54.062 54.000 -0.060 0.000 0.914 203 D CB 1.459 42.223 40.800 -0.060 0.000 1.461 203 D HN -0.047 nan 8.370 nan 0.000 0.462 204 A N 0.754 123.546 122.820 -0.047 0.000 1.933 204 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 204 A C 1.915 179.467 177.584 -0.054 0.000 1.175 204 A CA 1.865 53.876 52.037 -0.045 0.000 0.628 204 A CB -1.135 17.845 19.000 -0.033 0.000 0.814 204 A HN 0.699 nan 8.150 nan 0.000 0.444 205 G N -1.261 107.505 108.800 -0.057 0.000 2.848 205 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.208 205 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.208 205 G C 0.553 175.399 174.900 -0.091 0.000 1.152 205 G CA 0.548 45.611 45.100 -0.063 0.000 0.789 205 G HN 0.757 nan 8.290 nan 0.000 0.531 206 N N -0.531 118.099 118.700 -0.116 0.000 2.693 206 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 206 N C 1.305 176.656 175.510 -0.265 0.000 1.119 206 N CA 0.568 53.514 53.050 -0.174 0.000 0.717 206 N CB -0.749 37.657 38.487 -0.135 0.000 1.071 206 N HN 0.495 nan 8.380 nan 0.000 0.555 207 S N -1.227 114.328 115.700 -0.241 0.000 2.578 207 S HA 0.309 4.779 4.470 -0.000 0.000 0.228 207 S C 0.384 174.803 174.600 -0.300 0.000 1.022 207 S CA -0.419 57.624 58.200 -0.262 0.000 0.967 207 S CB 0.453 63.590 63.200 -0.104 0.000 0.914 207 S HN 0.301 nan 8.310 nan 0.000 0.515 208 I N 2.680 123.086 120.570 -0.273 0.000 2.307 208 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 208 I C -1.012 174.982 176.117 -0.205 0.000 1.021 208 I CA -0.808 60.405 61.300 -0.144 0.000 1.224 208 I CB 0.598 38.573 38.000 -0.042 0.000 1.376 208 I HN 0.038 nan 8.210 nan 0.000 0.470 209 F N 4.121 124.079 119.950 0.013 0.000 2.467 209 F HA 0.171 4.698 4.527 -0.000 0.000 0.362 209 F C 1.426 177.236 175.800 0.016 0.000 1.090 209 F CA -0.089 57.918 58.000 0.012 0.000 1.202 209 F CB 0.530 39.535 39.000 0.008 0.000 1.113 209 F HN 0.400 nan 8.300 nan 0.000 0.541 210 T N 2.601 117.257 114.554 0.169 0.000 2.856 210 T HA -0.142 4.208 4.350 -0.000 0.000 0.329 210 T C 0.233 174.998 174.700 0.109 0.000 1.094 210 T CA -0.135 62.030 62.100 0.108 0.000 1.112 210 T CB 0.060 68.977 68.868 0.081 0.000 1.009 210 T HN 0.599 nan 8.240 nan 0.000 0.550 211 N N 0.717 119.465 118.700 0.080 0.000 2.408 211 N HA 0.175 4.915 4.740 -0.000 0.000 0.257 211 N C -0.939 174.607 175.510 0.059 0.000 1.064 211 N CA -0.323 52.770 53.050 0.072 0.000 0.952 211 N CB 0.473 39.001 38.487 0.067 0.000 1.093 211 N HN 0.406 nan 8.380 nan 0.000 0.490 212 T N 2.359 116.947 114.554 0.057 0.000 2.770 212 T HA 0.640 4.990 4.350 -0.000 0.000 0.297 212 T C -0.625 174.105 174.700 0.050 0.000 0.997 212 T CA -0.399 61.731 62.100 0.049 0.000 0.949 212 T CB 1.066 69.960 68.868 0.045 0.000 0.941 212 T HN 0.639 nan 8.240 nan 0.000 0.457 213 A N 1.986 124.837 122.820 0.051 0.000 2.610 213 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 213 A C 0.765 178.392 177.584 0.072 0.000 1.086 213 A CA -0.538 51.537 52.037 0.063 0.000 0.677 213 A CB 1.192 20.232 19.000 0.066 0.000 1.278 213 A HN 0.547 nan 8.150 nan 0.000 0.414 214 S N -0.690 115.069 115.700 0.099 0.000 2.506 214 S HA 0.278 4.748 4.470 -0.000 0.000 0.230 214 S C -0.036 174.687 174.600 0.205 0.000 1.066 214 S CA 0.381 58.652 58.200 0.118 0.000 0.940 214 S CB -0.187 63.070 63.200 0.096 0.000 0.818 214 S HN 0.831 nan 8.310 nan 0.000 0.518 215 F N 3.213 123.172 119.950 0.016 0.000 2.334 215 F HA 0.561 5.088 4.527 -0.000 0.000 0.367 215 F C 0.323 176.132 175.800 0.014 0.000 1.115 215 F CA -0.911 57.098 58.000 0.014 0.000 1.116 215 F CB 0.473 39.481 39.000 0.014 0.000 1.230 215 F HN 0.110 nan 8.300 nan 0.000 0.484 216 S N 6.931 122.458 115.700 -0.289 0.000 3.368 216 S HA -0.117 4.353 4.470 -0.000 0.000 0.470 216 S C -2.576 171.910 174.600 -0.190 0.000 0.774 216 S CA -0.359 57.621 58.200 -0.367 0.000 1.368 216 S CB -0.773 62.001 63.200 -0.710 0.000 0.978 216 S HN 0.561 nan 8.310 nan 0.000 0.717 217 P HA 0.241 nan 4.420 nan 0.000 0.263 217 P C 0.260 177.523 177.300 -0.063 0.000 1.345 217 P CA 0.357 63.430 63.100 -0.044 0.000 1.119 217 P CB -0.047 31.644 31.700 -0.015 0.000 1.363 218 A N 4.058 126.835 122.820 -0.071 0.000 3.132 218 A HA -0.120 4.200 4.320 -0.000 0.000 0.288 218 A C 0.909 178.451 177.584 -0.070 0.000 1.959 218 A CA 0.166 52.150 52.037 -0.088 0.000 1.374 218 A CB -1.051 17.900 19.000 -0.081 0.000 0.918 218 A HN 0.608 nan 8.150 nan 0.000 0.594 219 Q N 0.678 120.438 119.800 -0.067 0.000 2.349 219 Q HA 0.318 4.658 4.340 -0.000 0.000 0.287 219 Q C 1.219 177.178 176.000 -0.067 0.000 1.044 219 Q CA 1.281 57.054 55.803 -0.049 0.000 0.918 219 Q CB 0.211 28.923 28.738 -0.044 0.000 1.242 219 Q HN 1.295 nan 8.270 nan 0.000 0.405 220 G N 1.958 110.733 108.800 -0.041 0.000 2.391 220 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.204 220 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.204 220 G C -0.254 174.639 174.900 -0.010 0.000 1.012 220 G CA -0.038 45.035 45.100 -0.046 0.000 0.651 220 G HN 0.607 nan 8.290 nan 0.000 0.494 221 V N 0.482 120.403 119.914 0.010 0.000 3.406 221 V HA 0.996 5.116 4.120 -0.000 0.000 0.305 221 V C 0.925 177.104 176.094 0.143 0.000 1.136 221 V CA 0.111 62.486 62.300 0.124 0.000 1.011 221 V CB 1.286 33.235 31.823 0.211 0.000 1.221 221 V HN 1.527 nan 8.190 nan 0.000 0.454 222 G N -1.102 107.818 108.800 0.200 0.000 2.523 222 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 222 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 222 G C -1.989 172.991 174.900 0.132 0.000 1.450 222 G CA -0.495 44.692 45.100 0.145 0.000 0.790 222 G HN 0.535 nan 8.290 nan 0.000 0.496 223 V N 0.637 120.617 119.914 0.109 0.000 2.394 223 V HA 0.615 4.735 4.120 -0.000 0.000 0.282 223 V C 0.145 176.342 176.094 0.173 0.000 1.031 223 V CA -0.468 61.864 62.300 0.052 0.000 0.881 223 V CB 1.204 33.023 31.823 -0.006 0.000 0.982 223 V HN 0.832 nan 8.190 nan 0.000 0.451 224 Q N 4.552 124.420 119.800 0.113 0.000 2.340 224 Q HA 0.664 5.004 4.340 -0.000 0.000 0.268 224 Q C -1.664 174.406 176.000 0.117 0.000 1.031 224 Q CA -0.690 55.203 55.803 0.150 0.000 0.804 224 Q CB 1.898 30.688 28.738 0.085 0.000 1.286 224 Q HN 0.736 nan 8.270 nan 0.000 0.448 225 L N 2.516 123.837 121.223 0.162 0.000 2.309 225 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 225 L C -0.003 176.921 176.870 0.090 0.000 1.036 225 L CA -0.711 54.190 54.840 0.101 0.000 0.806 225 L CB 1.825 43.942 42.059 0.097 0.000 1.220 225 L HN 0.641 nan 8.230 nan 0.000 0.429 226 T N 2.390 116.982 114.554 0.063 0.000 2.893 226 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 226 T C -0.768 173.965 174.700 0.055 0.000 1.028 226 T CA -0.827 61.306 62.100 0.055 0.000 0.995 226 T CB 1.177 70.070 68.868 0.040 0.000 1.051 226 T HN 0.752 nan 8.240 nan 0.000 0.470 227 R N 3.237 123.773 120.500 0.060 0.000 2.310 227 R HA 0.463 4.803 4.340 -0.000 0.000 0.316 227 R C -0.420 175.906 176.300 0.044 0.000 1.004 227 R CA -0.771 55.366 56.100 0.062 0.000 0.900 227 R CB -0.051 30.308 30.300 0.099 0.000 1.152 227 R HN 0.691 nan 8.270 nan 0.000 0.513 228 N N 2.244 120.964 118.700 0.034 0.000 2.727 228 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 228 N C 0.729 176.253 175.510 0.023 0.000 1.040 228 N CA 1.489 54.554 53.050 0.026 0.000 0.712 228 N CB -0.851 37.652 38.487 0.025 0.000 0.912 228 N HN 1.165 nan 8.380 nan 0.000 0.545 229 G N -1.718 107.096 108.800 0.023 0.000 2.212 229 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 229 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 229 G C 0.264 175.176 174.900 0.020 0.000 0.978 229 G CA 0.961 46.072 45.100 0.020 0.000 0.632 229 G HN 0.514 nan 8.290 nan 0.000 0.537 230 T N 1.752 116.320 114.554 0.024 0.000 2.799 230 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 230 T C 0.895 175.611 174.700 0.027 0.000 0.973 230 T CA -0.357 61.756 62.100 0.021 0.000 1.035 230 T CB 1.377 70.257 68.868 0.020 0.000 0.932 230 T HN 0.316 nan 8.240 nan 0.000 0.469 231 I N 3.417 123.999 120.570 0.020 0.000 2.634 231 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 231 I C 0.229 176.361 176.117 0.024 0.000 1.124 231 I CA -0.137 61.178 61.300 0.025 0.000 1.417 231 I CB 0.620 38.629 38.000 0.014 0.000 1.396 231 I HN 0.482 nan 8.210 nan 0.000 0.571 232 I N 7.608 128.206 120.570 0.046 0.000 2.460 232 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 232 I C -2.120 174.032 176.117 0.058 0.000 1.057 232 I CA -1.798 59.529 61.300 0.045 0.000 1.179 232 I CB 0.725 38.773 38.000 0.080 0.000 1.329 232 I HN 0.294 nan 8.210 nan 0.000 0.478 233 P HA 0.179 nan 4.420 nan 0.000 0.274 233 P C -0.168 177.141 177.300 0.015 0.000 1.246 233 P CA -0.353 62.729 63.100 -0.029 0.000 0.795 233 P CB 0.948 32.612 31.700 -0.060 0.000 1.006 234 A N 1.452 124.265 122.820 -0.013 0.000 2.483 234 A HA 0.089 4.409 4.320 -0.000 0.000 0.238 234 A C 0.443 178.028 177.584 0.002 0.000 1.070 234 A CA 0.063 52.157 52.037 0.096 0.000 0.770 234 A CB -1.457 17.570 19.000 0.046 0.000 1.008 234 A HN 0.727 nan 8.150 nan 0.000 0.497 235 N N -0.282 118.417 118.700 -0.002 0.000 2.714 235 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 235 N C -0.682 174.708 175.510 -0.200 0.000 1.024 235 N CA 1.184 54.086 53.050 -0.247 0.000 0.726 235 N CB -1.173 37.160 38.487 -0.257 0.000 0.908 235 N HN 0.781 nan 8.380 nan 0.000 0.542 236 N N 0.012 118.643 118.700 -0.115 0.000 2.707 236 N HA 0.161 4.901 4.740 -0.000 0.000 0.249 236 N C -1.262 174.179 175.510 -0.115 0.000 1.299 236 N CA -0.398 52.587 53.050 -0.108 0.000 0.769 236 N CB 0.850 39.288 38.487 -0.082 0.000 1.236 236 N HN 0.154 nan 8.380 nan 0.000 0.524 237 T N 0.938 115.438 114.554 -0.090 0.000 2.891 237 T HA 0.017 4.367 4.350 -0.000 0.000 0.296 237 T C 0.193 174.783 174.700 -0.184 0.000 1.025 237 T CA 0.156 62.203 62.100 -0.087 0.000 1.149 237 T CB 0.374 69.239 68.868 -0.004 0.000 1.007 237 T HN 0.123 nan 8.240 nan 0.000 0.528 238 V N 4.187 123.882 119.914 -0.364 0.000 2.357 238 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 238 V C 0.418 176.446 176.094 -0.111 0.000 1.018 238 V CA -0.767 61.359 62.300 -0.291 0.000 0.841 238 V CB 1.605 33.137 31.823 -0.485 0.000 0.991 238 V HN 0.995 nan 8.190 nan 0.000 0.437 239 S N 5.686 121.368 115.700 -0.030 0.000 2.481 239 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 239 S C 0.888 175.527 174.600 0.064 0.000 1.243 239 S CA -0.278 57.932 58.200 0.018 0.000 1.078 239 S CB 0.470 63.676 63.200 0.010 0.000 0.916 239 S HN 0.644 nan 8.310 nan 0.000 0.495 240 L N 3.233 124.512 121.223 0.093 0.000 2.592 240 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 240 L C 1.540 178.444 176.870 0.058 0.000 1.127 240 L CA 0.367 55.267 54.840 0.101 0.000 0.884 240 L CB -0.886 41.245 42.059 0.119 0.000 1.065 240 L HN 1.060 nan 8.230 nan 0.000 0.457 241 G N 0.696 109.521 108.800 0.043 0.000 2.588 241 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 241 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 241 G C -0.080 174.835 174.900 0.026 0.000 1.211 241 G CA -0.041 45.077 45.100 0.031 0.000 0.958 241 G HN 0.616 nan 8.290 nan 0.000 0.543 242 A N -1.067 121.769 122.820 0.026 0.000 2.402 242 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 242 A C -0.439 177.160 177.584 0.026 0.000 1.051 242 A CA 0.308 52.358 52.037 0.023 0.000 0.716 242 A CB 1.911 20.925 19.000 0.023 0.000 1.223 242 A HN 1.744 nan 8.150 nan 0.000 0.425 243 V N 2.374 122.302 119.914 0.023 0.000 2.567 243 V HA 0.726 4.846 4.120 -0.000 0.000 0.289 243 V C 1.018 177.134 176.094 0.036 0.000 1.049 243 V CA 0.685 63.002 62.300 0.029 0.000 0.969 243 V CB 1.237 33.071 31.823 0.019 0.000 0.995 243 V HN 1.184 nan 8.190 nan 0.000 0.471 244 G N 1.753 110.581 108.800 0.047 0.000 3.302 244 G HA2 0.346 4.306 3.960 -0.000 0.000 0.170 244 G HA3 0.346 4.306 3.960 -0.000 0.000 0.170 244 G C 1.017 175.964 174.900 0.078 0.000 1.119 244 G CA 0.526 45.658 45.100 0.053 0.000 0.826 244 G HN 0.682 nan 8.290 nan 0.000 0.646 245 T N -1.520 113.068 114.554 0.056 0.000 3.035 245 T HA 0.101 4.451 4.350 -0.000 0.000 0.268 245 T C 0.883 175.595 174.700 0.021 0.000 1.109 245 T CA 1.207 63.334 62.100 0.045 0.000 1.119 245 T CB -0.130 68.744 68.868 0.009 0.000 0.900 245 T HN 0.180 nan 8.240 nan 0.000 0.503 246 S N 2.155 117.872 115.700 0.029 0.000 2.423 246 S HA 0.699 5.169 4.470 -0.000 0.000 0.317 246 S C 0.258 174.886 174.600 0.047 0.000 1.065 246 S CA -0.836 57.374 58.200 0.016 0.000 1.111 246 S CB 0.781 63.986 63.200 0.008 0.000 0.968 246 S HN 0.733 nan 8.310 nan 0.000 0.474 247 A N 3.815 126.673 122.820 0.063 0.000 2.573 247 A HA 0.243 4.563 4.320 -0.000 0.000 0.250 247 A C 0.329 177.944 177.584 0.052 0.000 1.049 247 A CA -0.089 52.007 52.037 0.098 0.000 0.767 247 A CB -0.252 18.821 19.000 0.121 0.000 0.965 247 A HN 0.628 nan 8.150 nan 0.000 0.514 248 V N 3.397 123.339 119.914 0.046 0.000 2.546 248 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 248 V C 0.948 177.054 176.094 0.020 0.000 1.050 248 V CA -0.158 62.160 62.300 0.029 0.000 0.981 248 V CB 1.515 33.356 31.823 0.030 0.000 0.990 248 V HN 0.942 nan 8.190 nan 0.000 0.474 249 S N 3.426 119.132 115.700 0.011 0.000 2.525 249 S HA 0.442 4.912 4.470 -0.000 0.000 0.278 249 S C 0.920 175.511 174.600 -0.015 0.000 1.234 249 S CA -0.748 57.452 58.200 -0.001 0.000 1.058 249 S CB 0.710 63.911 63.200 0.002 0.000 0.983 249 S HN 0.589 nan 8.310 nan 0.000 0.495 250 L N 3.982 125.174 121.223 -0.051 0.000 2.376 250 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 250 L C 1.640 178.498 176.870 -0.021 0.000 1.133 250 L CA 0.432 55.215 54.840 -0.094 0.000 0.816 250 L CB -1.123 40.773 42.059 -0.272 0.000 0.933 250 L HN 1.000 nan 8.230 nan 0.000 0.449 251 G N 1.632 110.426 108.800 -0.010 0.000 2.353 251 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.294 251 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.294 251 G C -0.246 174.665 174.900 0.018 0.000 1.077 251 G CA -0.122 44.983 45.100 0.009 0.000 1.098 251 G HN 0.232 nan 8.290 nan 0.000 0.511 252 L N -0.009 121.218 121.223 0.007 0.000 2.334 252 L HA 0.814 5.154 4.340 -0.000 0.000 0.275 252 L C 0.420 177.296 176.870 0.011 0.000 1.036 252 L CA -0.820 54.030 54.840 0.016 0.000 0.807 252 L CB 2.143 44.206 42.059 0.006 0.000 1.231 252 L HN 0.177 nan 8.230 nan 0.000 0.438 253 T N 1.138 115.702 114.554 0.016 0.000 2.879 253 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 253 T C -0.323 174.378 174.700 0.001 0.000 0.993 253 T CA -0.544 61.561 62.100 0.008 0.000 0.975 253 T CB 1.811 70.687 68.868 0.014 0.000 0.981 253 T HN 0.661 nan 8.240 nan 0.000 0.439 254 A N 4.114 126.921 122.820 -0.022 0.000 2.354 254 A HA 0.563 4.883 4.320 -0.000 0.000 0.281 254 A C 0.154 177.697 177.584 -0.068 0.000 1.174 254 A CA -0.467 51.536 52.037 -0.056 0.000 0.828 254 A CB -0.102 18.842 19.000 -0.094 0.000 1.099 254 A HN 0.887 nan 8.150 nan 0.000 0.516 255 N N 1.112 119.779 118.700 -0.054 0.000 2.272 255 N HA 0.441 5.181 4.740 -0.000 0.000 0.305 255 N C -1.661 173.829 175.510 -0.033 0.000 1.103 255 N CA -0.490 52.552 53.050 -0.014 0.000 0.791 255 N CB 1.478 39.986 38.487 0.035 0.000 1.356 255 N HN 0.624 nan 8.380 nan 0.000 0.486 256 Y N 0.947 121.263 120.300 0.027 0.000 2.304 256 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 256 Y C 0.457 176.396 175.900 0.066 0.000 1.123 256 Y CA -0.262 57.881 58.100 0.071 0.000 1.218 256 Y CB 1.185 39.686 38.460 0.068 0.000 1.207 256 Y HN 0.499 nan 8.280 nan 0.000 0.495 257 A N 3.924 126.897 122.820 0.256 0.000 2.515 257 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 257 A C -0.918 176.785 177.584 0.198 0.000 1.094 257 A CA -1.151 50.990 52.037 0.173 0.000 0.718 257 A CB 1.438 20.500 19.000 0.103 0.000 1.307 257 A HN 0.827 nan 8.150 nan 0.000 0.408 258 R N -0.063 120.528 120.500 0.153 0.000 2.486 258 R HA 0.574 4.914 4.340 -0.000 0.000 0.286 258 R C 0.853 177.195 176.300 0.069 0.000 0.999 258 R CA 0.171 56.347 56.100 0.126 0.000 0.993 258 R CB 1.511 31.881 30.300 0.117 0.000 1.084 258 R HN 0.920 nan 8.270 nan 0.000 0.487 259 T N -1.543 113.040 114.554 0.049 0.000 3.480 259 T HA 0.214 4.564 4.350 -0.000 0.000 0.229 259 T C 1.068 175.775 174.700 0.013 0.000 0.944 259 T CA 0.094 62.209 62.100 0.024 0.000 1.388 259 T CB -0.289 68.591 68.868 0.019 0.000 1.180 259 T HN 0.542 nan 8.240 nan 0.000 0.414 260 G N 0.024 108.828 108.800 0.007 0.000 2.462 260 G HA2 0.500 4.460 3.960 -0.000 0.000 0.319 260 G HA3 0.500 4.460 3.960 -0.000 0.000 0.319 260 G C 0.328 175.226 174.900 -0.003 0.000 1.171 260 G CA -0.573 44.526 45.100 -0.001 0.000 0.920 260 G HN 0.670 nan 8.290 nan 0.000 0.499 261 G N -0.821 107.976 108.800 -0.005 0.000 3.213 261 G HA2 0.414 4.375 3.960 -0.000 0.000 0.263 261 G HA3 0.414 4.375 3.960 -0.000 0.000 0.263 261 G C 0.188 175.078 174.900 -0.016 0.000 0.829 261 G CA 0.015 45.111 45.100 -0.006 0.000 1.983 261 G HN 0.578 nan 8.290 nan 0.000 0.616 262 Q N 1.014 120.797 119.800 -0.028 0.000 3.551 262 Q HA 0.038 4.378 4.340 -0.000 0.000 0.188 262 Q C -0.280 175.676 176.000 -0.074 0.000 0.665 262 Q CA -0.406 55.371 55.803 -0.043 0.000 0.956 262 Q CB -0.318 28.398 28.738 -0.037 0.000 1.544 262 Q HN 0.157 nan 8.270 nan 0.000 0.373 263 V N 1.318 121.173 119.914 -0.100 0.000 2.814 263 V HA 0.306 4.426 4.120 -0.000 0.000 0.307 263 V C 0.377 176.358 176.094 -0.188 0.000 1.089 263 V CA 1.006 63.190 62.300 -0.193 0.000 1.212 263 V CB 0.935 32.575 31.823 -0.304 0.000 0.912 263 V HN 0.615 nan 8.190 nan 0.000 0.497 264 T N 2.819 117.248 114.554 -0.208 0.000 2.956 264 T HA 0.616 4.966 4.350 -0.000 0.000 0.312 264 T C -0.023 174.574 174.700 -0.172 0.000 1.151 264 T CA 0.062 62.064 62.100 -0.162 0.000 1.024 264 T CB 1.670 70.469 68.868 -0.114 0.000 1.140 264 T HN 1.114 nan 8.240 nan 0.000 0.473 265 A N 1.404 124.136 122.820 -0.146 0.000 2.615 265 A HA 0.545 4.865 4.320 -0.000 0.000 0.230 265 A C 1.069 178.569 177.584 -0.141 0.000 1.062 265 A CA 1.039 52.996 52.037 -0.133 0.000 0.758 265 A CB -0.740 18.196 19.000 -0.107 0.000 0.995 265 A HN 1.910 nan 8.150 nan 0.000 0.511 266 G N 0.762 109.483 108.800 -0.132 0.000 2.359 266 G HA2 0.088 4.048 3.960 -0.000 0.000 0.303 266 G HA3 0.088 4.048 3.960 -0.000 0.000 0.303 266 G C -0.901 173.957 174.900 -0.070 0.000 1.293 266 G CA -0.427 44.584 45.100 -0.150 0.000 0.964 266 G HN 0.981 nan 8.290 nan 0.000 0.531 267 N N -1.134 117.536 118.700 -0.049 0.000 2.509 267 N HA 0.524 5.264 4.740 -0.000 0.000 0.287 267 N C -0.851 174.700 175.510 0.068 0.000 1.121 267 N CA -0.497 52.577 53.050 0.040 0.000 0.977 267 N CB 2.365 40.899 38.487 0.078 0.000 1.167 267 N HN 0.313 nan 8.380 nan 0.000 0.476 268 V N 2.196 122.186 119.914 0.127 0.000 2.380 268 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 268 V C -0.548 175.615 176.094 0.115 0.000 1.015 268 V CA -0.489 61.904 62.300 0.155 0.000 0.834 268 V CB 1.101 33.116 31.823 0.320 0.000 1.009 268 V HN 0.664 nan 8.190 nan 0.000 0.428 269 Q N 1.978 121.823 119.800 0.076 0.000 2.394 269 Q HA 0.783 5.123 4.340 -0.000 0.000 0.273 269 Q C -0.801 175.218 176.000 0.033 0.000 1.089 269 Q CA -0.350 55.481 55.803 0.047 0.000 0.812 269 Q CB 2.717 31.484 28.738 0.050 0.000 1.353 269 Q HN 0.681 nan 8.270 nan 0.000 0.438 270 S N 1.329 117.033 115.700 0.006 0.000 2.588 270 S HA 0.762 5.232 4.470 -0.000 0.000 0.275 270 S C -1.566 173.012 174.600 -0.036 0.000 1.130 270 S CA -0.678 57.521 58.200 -0.002 0.000 0.855 270 S CB 0.944 64.141 63.200 -0.005 0.000 1.116 270 S HN 0.534 nan 8.310 nan 0.000 0.472 271 I N 1.606 122.149 120.570 -0.045 0.000 2.439 271 I HA 0.627 4.797 4.170 -0.000 0.000 0.285 271 I C -1.387 174.643 176.117 -0.146 0.000 1.021 271 I CA -0.830 60.428 61.300 -0.069 0.000 1.091 271 I CB 1.364 39.349 38.000 -0.024 0.000 1.242 271 I HN 0.302 nan 8.210 nan 0.000 0.439 272 I N 4.495 124.938 120.570 -0.211 0.000 2.509 272 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 272 I C 0.602 176.614 176.117 -0.175 0.000 1.020 272 I CA -0.630 60.468 61.300 -0.335 0.000 1.088 272 I CB 1.857 39.525 38.000 -0.554 0.000 1.267 272 I HN 0.781 nan 8.210 nan 0.000 0.430 273 G N 5.044 113.771 108.800 -0.121 0.000 2.322 273 G HA2 0.557 4.517 3.960 -0.000 0.000 0.309 273 G HA3 0.557 4.517 3.960 -0.000 0.000 0.309 273 G C -0.712 174.165 174.900 -0.039 0.000 1.121 273 G CA -0.286 44.789 45.100 -0.042 0.000 0.886 273 G HN 0.325 nan 8.290 nan 0.000 0.447 274 V N 2.113 122.011 119.914 -0.026 0.000 2.370 274 V HA 0.489 4.609 4.120 -0.000 0.000 0.283 274 V C 0.143 176.194 176.094 -0.072 0.000 1.023 274 V CA -0.616 61.656 62.300 -0.047 0.000 0.857 274 V CB 1.377 33.189 31.823 -0.019 0.000 0.985 274 V HN 0.700 nan 8.190 nan 0.000 0.443 275 T N 5.657 120.037 114.554 -0.291 0.000 2.791 275 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 275 T C -0.558 173.914 174.700 -0.379 0.000 0.999 275 T CA -0.101 61.792 62.100 -0.345 0.000 0.952 275 T CB 0.391 68.811 68.868 -0.747 0.000 0.938 275 T HN 0.301 nan 8.240 nan 0.000 0.444 276 F N 2.577 122.457 119.950 -0.116 0.000 2.420 276 F HA 0.424 4.951 4.527 -0.000 0.000 0.352 276 F C 0.388 176.144 175.800 -0.074 0.000 1.108 276 F CA -0.843 57.102 58.000 -0.092 0.000 1.162 276 F CB 0.863 39.802 39.000 -0.102 0.000 1.118 276 F HN 0.197 nan 8.300 nan 0.000 0.510 277 V N 4.783 124.698 119.914 0.000 0.000 2.394 277 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 277 V C -0.542 175.516 176.094 -0.059 0.000 1.031 277 V CA -1.044 61.294 62.300 0.064 0.000 0.881 277 V CB 0.456 32.326 31.823 0.079 0.000 0.982 277 V HN 0.450 nan 8.190 nan 0.000 0.451 278 Y N 2.476 122.824 120.300 0.079 0.000 2.352 278 Y HA 0.453 5.003 4.550 0.000 0.000 0.326 278 Y C 0.566 176.497 175.900 0.053 0.000 1.166 278 Y CA -0.280 57.858 58.100 0.063 0.000 1.182 278 Y CB 1.042 39.528 38.460 0.043 0.000 1.216 278 Y HN 0.630 nan 8.280 nan 0.000 0.474 279 Q N 0.000 119.893 119.800 0.155 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 279 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481