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_B 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 0.000 175.676 175.800 -0.206 0.000 0.967 1 F CA 0.000 57.914 58.000 -0.143 0.000 1.383 1 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 2 A N 3.452 125.571 122.820 -1.169 0.000 2.587 2 A HA 0.907 5.228 4.320 0.002 0.000 0.293 2 A C -1.672 175.336 177.584 -0.960 0.000 1.087 2 A CA -0.610 50.975 52.037 -0.754 0.000 0.692 2 A CB 1.497 20.267 19.000 -0.384 0.000 1.291 2 A HN 1.057 nan 8.150 nan 0.000 0.407 3 c N 0.446 118.839 118.600 -0.345 0.000 2.898 3 c HA 0.871 5.442 4.570 0.002 0.000 0.304 3 c C -0.401 173.775 174.090 0.142 0.000 1.237 3 c CA -0.762 55.467 56.329 -0.166 0.000 1.529 3 c CB 1.786 44.269 42.510 -0.045 0.000 2.021 3 c HN 1.072 nan 8.230 nan 0.000 0.474 4 K N 0.129 120.634 120.400 0.175 0.000 2.482 4 K HA 0.726 5.047 4.320 0.002 0.000 0.257 4 K C -1.024 175.732 176.600 0.260 0.000 0.969 4 K CA -0.130 56.291 56.287 0.224 0.000 0.842 4 K CB 1.818 34.413 32.500 0.159 0.000 1.359 4 K HN 0.521 nan 8.250 nan 0.000 0.441 5 T N 0.862 115.574 114.554 0.262 0.000 2.909 5 T HA 0.339 4.690 4.350 0.002 0.000 0.286 5 T C 1.311 176.148 174.700 0.229 0.000 1.002 5 T CA 0.167 62.415 62.100 0.246 0.000 1.074 5 T CB 1.226 70.254 68.868 0.267 0.000 0.984 5 T HN 0.694 nan 8.240 nan 0.000 0.495 6 A N 3.909 126.882 122.820 0.255 0.000 1.958 6 A HA -0.147 4.174 4.320 0.002 0.000 0.221 6 A C 2.099 179.764 177.584 0.135 0.000 1.178 6 A CA 1.637 53.806 52.037 0.220 0.000 0.642 6 A CB -0.502 18.638 19.000 0.235 0.000 0.816 6 A HN 0.850 nan 8.150 nan 0.000 0.453 7 N N -1.025 117.764 118.700 0.148 0.000 2.573 7 N HA 0.018 4.759 4.740 0.002 0.000 0.187 7 N C 1.290 176.857 175.510 0.096 0.000 1.107 7 N CA 1.257 54.379 53.050 0.119 0.000 0.918 7 N CB 0.172 38.752 38.487 0.154 0.000 0.966 7 N HN 0.742 nan 8.380 nan 0.000 0.448 8 G N -0.399 108.464 108.800 0.106 0.000 2.259 8 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 8 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 8 G C 0.303 175.263 174.900 0.099 0.000 1.001 8 G CA 0.079 45.229 45.100 0.083 0.000 0.627 8 G HN 0.313 nan 8.290 nan 0.000 0.501 9 T N 2.011 116.641 114.554 0.126 0.000 2.902 9 T HA 0.550 4.901 4.350 0.002 0.000 0.301 9 T C 0.562 175.353 174.700 0.152 0.000 1.012 9 T CA 1.014 63.190 62.100 0.126 0.000 1.151 9 T CB 1.307 70.260 68.868 0.142 0.000 0.946 9 T HN 1.377 nan 8.240 nan 0.000 0.542 10 A N 3.623 126.509 122.820 0.109 0.000 2.350 10 A HA 0.848 5.169 4.320 0.002 0.000 0.318 10 A C -0.637 176.990 177.584 0.072 0.000 1.132 10 A CA -0.838 51.272 52.037 0.121 0.000 0.811 10 A CB 1.066 20.122 19.000 0.093 0.000 1.313 10 A HN 0.822 nan 8.150 nan 0.000 0.454 11 I N 2.420 123.052 120.570 0.103 0.000 2.439 11 I HA 0.315 4.486 4.170 0.002 0.000 0.283 11 I C -2.205 173.969 176.117 0.094 0.000 1.023 11 I CA -1.934 59.374 61.300 0.013 0.000 1.100 11 I CB 2.213 40.187 38.000 -0.043 0.000 1.238 11 I HN 0.527 nan 8.210 nan 0.000 0.445 12 P HA 0.169 nan 4.420 nan 0.000 0.275 12 P C 0.026 177.313 177.300 -0.022 0.000 1.270 12 P CA -0.281 62.814 63.100 -0.008 0.000 0.791 12 P CB 0.709 32.377 31.700 -0.054 0.000 1.089 13 I N -3.941 116.622 120.570 -0.011 0.000 2.932 13 I HA 0.226 4.397 4.170 0.002 0.000 0.295 13 I C 1.431 177.299 176.117 -0.416 0.000 1.227 13 I CA 0.524 61.794 61.300 -0.050 0.000 1.429 13 I CB -1.137 36.851 38.000 -0.020 0.000 1.339 13 I HN 0.752 nan 8.210 nan 0.000 0.589 14 G N 2.583 110.808 108.800 -0.957 0.000 2.258 14 G HA2 0.052 4.013 3.960 0.002 0.000 0.233 14 G HA3 0.052 4.013 3.960 0.002 0.000 0.233 14 G C 0.770 175.128 174.900 -0.903 0.000 1.006 14 G CA 0.007 44.175 45.100 -1.553 0.000 0.620 14 G HN 2.349 nan 8.290 nan 0.000 0.511 15 G N -1.278 106.960 108.800 -0.937 0.000 2.698 15 G HA2 0.514 4.475 3.960 0.002 0.000 0.225 15 G HA3 0.514 4.475 3.960 0.002 0.000 0.225 15 G C 0.856 175.259 174.900 -0.828 0.000 1.345 15 G CA 0.775 45.022 45.100 -1.422 0.000 0.871 15 G HN 2.735 nan 8.290 nan 0.000 0.540 16 G N -2.146 106.206 108.800 -0.747 0.000 2.403 16 G HA2 0.726 4.687 3.960 0.002 0.000 0.223 16 G HA3 0.726 4.687 3.960 0.002 0.000 0.223 16 G C -0.149 174.470 174.900 -0.467 0.000 1.287 16 G CA 1.124 45.948 45.100 -0.460 0.000 0.982 16 G HN 2.889 nan 8.290 nan 0.000 0.471 17 S N -1.184 114.292 115.700 -0.373 0.000 2.671 17 S HA 1.044 5.515 4.470 0.002 0.000 0.277 17 S C -0.479 173.938 174.600 -0.306 0.000 1.165 17 S CA 0.508 58.472 58.200 -0.394 0.000 0.822 17 S CB 1.605 64.644 63.200 -0.268 0.000 1.150 17 S HN 2.674 nan 8.310 nan 0.000 0.479 18 A N 0.836 123.490 122.820 -0.276 0.000 2.597 18 A HA 0.742 5.063 4.320 0.002 0.000 0.292 18 A C -1.810 175.770 177.584 -0.008 0.000 1.057 18 A CA -0.917 51.061 52.037 -0.098 0.000 0.674 18 A CB 0.853 19.843 19.000 -0.017 0.000 1.278 18 A HN 0.678 nan 8.150 nan 0.000 0.416 19 N N -0.108 118.576 118.700 -0.028 0.000 2.479 19 N HA 0.547 5.288 4.740 0.002 0.000 0.285 19 N C -1.010 174.380 175.510 -0.200 0.000 1.075 19 N CA -0.199 52.736 53.050 -0.192 0.000 0.967 19 N CB 1.720 39.889 38.487 -0.531 0.000 1.137 19 N HN 0.380 nan 8.380 nan 0.000 0.472 20 V N 3.656 123.458 119.914 -0.186 0.000 2.349 20 V HA 0.293 4.414 4.120 0.002 0.000 0.284 20 V C -0.926 175.067 176.094 -0.168 0.000 1.014 20 V CA -0.717 61.549 62.300 -0.056 0.000 0.826 20 V CB -0.297 31.593 31.823 0.113 0.000 1.009 20 V HN 0.483 nan 8.190 nan 0.000 0.431 21 Y N 4.015 124.391 120.300 0.127 0.000 2.304 21 Y HA 0.617 5.168 4.550 0.002 0.000 0.328 21 Y C 0.414 176.363 175.900 0.083 0.000 1.123 21 Y CA -0.766 57.401 58.100 0.113 0.000 1.218 21 Y CB 1.500 40.000 38.460 0.067 0.000 1.207 21 Y HN 0.511 nan 8.280 nan 0.000 0.495 22 V N 0.060 120.093 119.914 0.199 0.000 2.876 22 V HA 0.583 4.704 4.120 0.002 0.000 0.312 22 V C -0.999 175.154 176.094 0.099 0.000 1.085 22 V CA -1.223 61.146 62.300 0.114 0.000 0.945 22 V CB 2.252 34.107 31.823 0.054 0.000 1.017 22 V HN 0.756 nan 8.190 nan 0.000 0.428 23 N N 4.106 122.848 118.700 0.070 0.000 2.546 23 N HA 0.541 5.282 4.740 0.002 0.000 0.238 23 N C -0.719 174.813 175.510 0.037 0.000 0.984 23 N CA -0.188 52.896 53.050 0.057 0.000 0.935 23 N CB 1.821 40.338 38.487 0.050 0.000 1.122 23 N HN 0.678 nan 8.380 nan 0.000 0.510 24 L N 0.840 122.083 121.223 0.033 0.000 2.421 24 L HA 0.492 4.833 4.340 0.002 0.000 0.263 24 L C 1.064 177.953 176.870 0.031 0.000 1.122 24 L CA -1.013 53.838 54.840 0.019 0.000 0.804 24 L CB 0.505 42.567 42.059 0.004 0.000 1.150 24 L HN 0.365 nan 8.230 nan 0.000 0.457 25 A N 2.092 124.932 122.820 0.032 0.000 2.545 25 A HA 0.182 4.503 4.320 0.002 0.000 0.253 25 A C -1.548 176.067 177.584 0.053 0.000 1.074 25 A CA -0.798 51.265 52.037 0.042 0.000 0.760 25 A CB -0.401 18.627 19.000 0.048 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 -0.026 177.310 177.300 0.060 0.000 1.150 26 P CA 1.163 64.293 63.100 0.051 0.000 0.843 26 P CB 0.032 31.757 31.700 0.042 0.000 0.787 27 V N -0.879 119.070 119.914 0.058 0.000 2.709 27 V HA 0.406 4.527 4.120 0.002 0.000 0.308 27 V C -0.451 175.684 176.094 0.068 0.000 1.062 27 V CA -0.715 61.620 62.300 0.059 0.000 0.901 27 V CB 2.860 34.708 31.823 0.042 0.000 1.003 27 V HN -0.367 nan 8.190 nan 0.000 0.425 28 V N 3.975 123.936 119.914 0.079 0.000 2.711 28 V HA 0.467 4.588 4.120 0.002 0.000 0.304 28 V C -0.516 175.610 176.094 0.053 0.000 1.097 28 V CA -0.836 61.516 62.300 0.087 0.000 0.906 28 V CB 2.210 34.127 31.823 0.157 0.000 1.015 28 V HN 0.878 nan 8.190 nan 0.000 0.427 29 N N 1.659 120.379 118.700 0.032 0.000 2.495 29 N HA 0.512 5.253 4.740 0.002 0.000 0.280 29 N C -0.201 175.303 175.510 -0.009 0.000 1.168 29 N CA -0.414 52.638 53.050 0.004 0.000 0.978 29 N CB 2.180 40.667 38.487 -0.000 0.000 1.191 29 N HN 0.413 nan 8.380 nan 0.000 0.497 30 V N 0.622 120.517 119.914 -0.033 0.000 2.901 30 V HA 0.117 4.238 4.120 0.002 0.000 0.307 30 V C 1.667 177.748 176.094 -0.023 0.000 1.084 30 V CA 1.191 63.463 62.300 -0.047 0.000 1.184 30 V CB 0.271 32.065 31.823 -0.049 0.000 0.941 30 V HN 1.054 nan 8.190 nan 0.000 0.493 31 G N 2.440 111.229 108.800 -0.018 0.000 2.328 31 G HA2 -0.323 3.638 3.960 0.002 0.000 0.256 31 G HA3 -0.323 3.638 3.960 0.002 0.000 0.256 31 G C 0.423 175.332 174.900 0.016 0.000 1.014 31 G CA 0.790 45.889 45.100 -0.002 0.000 0.620 31 G HN 0.795 nan 8.290 nan 0.000 0.530 32 Q N 0.181 119.996 119.800 0.024 0.000 2.308 32 Q HA 0.568 4.909 4.340 0.002 0.000 0.207 32 Q C 0.153 176.203 176.000 0.084 0.000 1.035 32 Q CA -0.446 55.384 55.803 0.045 0.000 1.008 32 Q CB 0.330 29.094 28.738 0.043 0.000 1.168 32 Q HN 0.521 nan 8.270 nan 0.000 0.565 33 N N 0.105 118.866 118.700 0.102 0.000 2.269 33 N HA 0.416 5.157 4.740 0.002 0.000 0.304 33 N C -1.837 173.771 175.510 0.162 0.000 1.072 33 N CA -0.581 52.560 53.050 0.152 0.000 0.802 33 N CB 1.234 39.813 38.487 0.153 0.000 1.348 33 N HN 0.242 nan 8.380 nan 0.000 0.484 34 L N 3.242 124.580 121.223 0.190 0.000 2.305 34 L HA 0.532 4.873 4.340 0.002 0.000 0.284 34 L C -1.303 175.599 176.870 0.054 0.000 1.013 34 L CA -0.599 54.312 54.840 0.118 0.000 0.819 34 L CB 1.371 43.495 42.059 0.108 0.000 1.227 34 L HN 0.215 nan 8.230 nan 0.000 0.417 35 V N 5.523 125.441 119.914 0.006 0.000 2.495 35 V HA 0.533 4.654 4.120 0.002 0.000 0.298 35 V C -0.583 175.417 176.094 -0.157 0.000 1.031 35 V CA -0.758 61.474 62.300 -0.113 0.000 0.871 35 V CB 1.914 33.722 31.823 -0.025 0.000 0.988 35 V HN 0.439 nan 8.190 nan 0.000 0.432 36 V N 2.437 122.198 119.914 -0.255 0.000 2.284 36 V HA 0.359 4.480 4.120 0.002 0.000 0.274 36 V C -0.436 175.508 176.094 -0.251 0.000 1.023 36 V CA -0.496 61.681 62.300 -0.205 0.000 0.808 36 V CB 1.222 32.923 31.823 -0.204 0.000 1.035 36 V HN 0.856 nan 8.190 nan 0.000 0.445 37 D N 3.702 123.989 120.400 -0.189 0.000 2.393 37 D HA 0.327 4.969 4.640 0.002 0.000 0.232 37 D C 0.833 177.032 176.300 -0.168 0.000 1.192 37 D CA -0.003 53.882 54.000 -0.192 0.000 0.882 37 D CB 1.313 42.038 40.800 -0.124 0.000 1.038 37 D HN 0.447 nan 8.370 nan 0.000 0.499 38 L N 2.268 123.357 121.223 -0.223 0.000 2.418 38 L HA -0.050 4.291 4.340 0.002 0.000 0.218 38 L C 2.125 178.839 176.870 -0.260 0.000 1.125 38 L CA 0.377 55.086 54.840 -0.219 0.000 0.835 38 L CB -0.187 41.722 42.059 -0.251 0.000 0.953 38 L HN 0.364 nan 8.230 nan 0.000 0.454 39 S N -2.170 113.380 115.700 -0.251 0.000 2.641 39 S HA -0.081 4.390 4.470 0.002 0.000 0.239 39 S C 1.345 175.801 174.600 -0.239 0.000 0.972 39 S CA 1.058 59.100 58.200 -0.263 0.000 0.954 39 S CB -0.483 62.618 63.200 -0.165 0.000 0.767 39 S HN 0.365 nan 8.310 nan 0.000 0.539 40 T N 0.872 115.330 114.554 -0.161 0.000 2.985 40 T HA 0.243 4.594 4.350 0.002 0.000 0.254 40 T C 1.205 175.967 174.700 0.104 0.000 1.021 40 T CA -0.116 62.005 62.100 0.034 0.000 0.957 40 T CB 0.201 69.094 68.868 0.041 0.000 1.047 40 T HN 0.466 nan 8.240 nan 0.000 0.511 41 Q N 0.165 119.905 119.800 -0.099 0.000 2.140 41 Q HA 0.395 4.736 4.340 0.002 0.000 0.227 41 Q C -0.455 175.457 176.000 -0.146 0.000 0.798 41 Q CA 0.121 55.932 55.803 0.014 0.000 0.987 41 Q CB 1.556 30.309 28.738 0.025 0.000 1.161 41 Q HN 0.427 nan 8.270 nan 0.000 0.480 42 I N 1.051 121.286 120.570 -0.558 0.000 2.468 42 I HA 0.390 4.561 4.170 0.002 0.000 0.284 42 I C -1.215 174.395 176.117 -0.846 0.000 1.038 42 I CA -0.640 60.287 61.300 -0.622 0.000 1.083 42 I CB 1.129 38.687 38.000 -0.738 0.000 1.223 42 I HN -0.131 nan 8.210 nan 0.000 0.443 43 F N 4.487 124.363 119.950 -0.125 0.000 2.532 43 F HA 0.663 5.191 4.527 0.002 0.000 0.321 43 F C 0.117 175.824 175.800 -0.156 0.000 1.089 43 F CA -0.622 57.345 58.000 -0.055 0.000 0.926 43 F CB 1.772 40.770 39.000 -0.003 0.000 1.168 43 F HN 0.317 nan 8.300 nan 0.000 0.459 44 c N 1.627 120.197 118.600 -0.049 0.000 2.971 44 c HA 0.705 5.276 4.570 0.002 0.000 0.310 44 c C -0.848 173.072 174.090 -0.283 0.000 1.285 44 c CA -0.664 55.373 56.329 -0.487 0.000 1.593 44 c CB 2.101 44.050 42.510 -0.936 0.000 2.076 44 c HN 0.959 nan 8.230 nan 0.000 0.472 45 H N 0.416 119.190 119.070 -0.492 0.000 3.016 45 H HA 0.463 5.020 4.556 0.002 0.000 0.362 45 H C -1.587 173.595 175.328 -0.244 0.000 1.233 45 H CA -0.477 55.456 56.048 -0.191 0.000 1.124 45 H CB 1.240 30.928 29.762 -0.124 0.000 1.850 45 H HN 0.612 nan 8.280 nan 0.000 0.549 46 N N 0.694 119.496 118.700 0.170 0.000 2.479 46 N HA 0.014 4.755 4.740 0.002 0.000 0.285 46 N C -0.053 175.562 175.510 0.176 0.000 1.075 46 N CA -0.039 53.120 53.050 0.181 0.000 0.967 46 N CB 1.447 40.056 38.487 0.203 0.000 1.137 46 N HN 0.604 nan 8.380 nan 0.000 0.472 47 D N 2.001 122.440 120.400 0.066 0.000 2.162 47 D HA -0.057 4.584 4.640 0.002 0.000 0.205 47 D C -0.219 175.801 176.300 -0.467 0.000 0.964 47 D CA 1.412 55.279 54.000 -0.222 0.000 0.847 47 D CB 0.267 40.819 40.800 -0.414 0.000 0.988 47 D HN 0.563 nan 8.370 nan 0.000 0.480 48 Y N 0.341 120.685 120.300 0.074 0.000 2.495 48 Y HA 0.229 4.780 4.550 0.002 0.000 0.362 48 Y C -1.666 174.248 175.900 0.023 0.000 0.956 48 Y CA -1.927 56.188 58.100 0.025 0.000 1.127 48 Y CB 1.159 39.611 38.460 -0.014 0.000 1.173 48 Y HN -0.059 nan 8.280 nan 0.000 0.639 49 P HA -0.224 nan 4.420 nan 0.000 0.216 49 P C 0.740 178.084 177.300 0.073 0.000 1.153 49 P CA 1.708 64.861 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 -0.332 119.910 120.200 0.069 0.000 2.219 50 E HA -0.138 4.214 4.350 0.002 0.000 0.198 50 E C 1.754 178.379 176.600 0.041 0.000 0.998 50 E CA 2.312 58.741 56.400 0.049 0.000 0.818 50 E CB -0.960 28.766 29.700 0.045 0.000 0.741 50 E HN 0.507 nan 8.360 nan 0.000 0.477 51 T N -3.443 111.137 114.554 0.043 0.000 2.986 51 T HA 0.341 4.692 4.350 0.002 0.000 0.264 51 T C 0.570 175.288 174.700 0.029 0.000 0.964 51 T CA -0.352 61.758 62.100 0.017 0.000 0.895 51 T CB 0.370 69.214 68.868 -0.041 0.000 1.163 51 T HN -0.088 nan 8.240 nan 0.000 0.517 52 I N 1.990 122.595 120.570 0.057 0.000 2.509 52 I HA 0.445 4.616 4.170 0.002 0.000 0.293 52 I C -0.755 175.394 176.117 0.053 0.000 1.020 52 I CA -0.852 60.495 61.300 0.079 0.000 1.088 52 I CB 2.394 40.464 38.000 0.117 0.000 1.267 52 I HN -0.066 nan 8.210 nan 0.000 0.430 53 T N 3.795 118.346 114.554 -0.006 0.000 2.794 53 T HA 0.278 4.629 4.350 0.002 0.000 0.280 53 T C -0.646 173.849 174.700 -0.340 0.000 0.987 53 T CA -0.488 61.525 62.100 -0.146 0.000 0.993 53 T CB 1.147 69.896 68.868 -0.197 0.000 0.939 53 T HN 0.366 nan 8.240 nan 0.000 0.449 54 D N 1.989 122.230 120.400 -0.265 0.000 2.193 54 D HA 0.301 4.942 4.640 0.002 0.000 0.244 54 D C -0.953 175.163 176.300 -0.308 0.000 1.064 54 D CA -0.221 53.638 54.000 -0.236 0.000 0.845 54 D CB 1.103 41.960 40.800 0.094 0.000 1.148 54 D HN 0.423 nan 8.370 nan 0.000 0.464 55 Y N 0.861 121.195 120.300 0.057 0.000 2.334 55 Y HA 0.372 4.923 4.550 0.002 0.000 0.336 55 Y C 0.225 176.135 175.900 0.017 0.000 0.960 55 Y CA -0.878 57.269 58.100 0.079 0.000 1.164 55 Y CB 1.304 39.797 38.460 0.054 0.000 1.155 55 Y HN -0.031 nan 8.280 nan 0.000 0.478 56 V N 3.734 123.820 119.914 0.287 0.000 2.459 56 V HA 0.674 4.795 4.120 0.002 0.000 0.295 56 V C 0.037 176.388 176.094 0.428 0.000 1.029 56 V CA -0.624 61.805 62.300 0.216 0.000 0.874 56 V CB 1.752 33.724 31.823 0.248 0.000 0.985 56 V HN 0.897 nan 8.190 nan 0.000 0.438 57 T N 2.045 116.790 114.554 0.317 0.000 2.888 57 T HA 0.701 5.052 4.350 0.002 0.000 0.288 57 T C -0.886 173.888 174.700 0.124 0.000 1.063 57 T CA -0.794 61.480 62.100 0.289 0.000 1.010 57 T CB 1.772 70.728 68.868 0.148 0.000 1.214 57 T HN 0.389 nan 8.240 nan 0.000 0.533 58 L N 2.205 123.263 121.223 -0.275 0.000 2.314 58 L HA 0.390 4.731 4.340 0.002 0.000 0.275 58 L C 1.639 178.449 176.870 -0.099 0.000 1.068 58 L CA -0.146 54.544 54.840 -0.250 0.000 0.894 58 L CB 0.267 41.878 42.059 -0.746 0.000 1.275 58 L HN 0.765 nan 8.230 nan 0.000 0.432 59 Q N 2.619 122.440 119.800 0.034 0.000 2.061 59 Q HA -0.101 4.240 4.340 0.002 0.000 0.204 59 Q C 0.497 176.509 176.000 0.021 0.000 0.984 59 Q CA 1.490 57.310 55.803 0.030 0.000 0.846 59 Q CB 0.265 29.040 28.738 0.061 0.000 0.902 59 Q HN 0.714 nan 8.270 nan 0.000 0.421 60 R N -2.673 117.862 120.500 0.058 0.000 2.752 60 R HA 0.528 4.869 4.340 0.002 0.000 0.271 60 R C -1.460 174.914 176.300 0.124 0.000 1.026 60 R CA 0.003 56.141 56.100 0.064 0.000 0.901 60 R CB 1.851 32.190 30.300 0.065 0.000 1.243 60 R HN 0.165 nan 8.270 nan 0.000 0.463 61 G N 0.964 109.855 108.800 0.151 0.000 2.618 61 G HA2 0.414 4.375 3.960 0.002 0.000 0.280 61 G HA3 0.414 4.375 3.960 0.002 0.000 0.280 61 G C -1.510 173.507 174.900 0.195 0.000 1.458 61 G CA -0.254 45.041 45.100 0.325 0.000 1.224 61 G HN 0.398 nan 8.290 nan 0.000 0.576 62 S N 0.008 115.825 115.700 0.194 0.000 2.532 62 S HA 0.863 5.334 4.470 0.002 0.000 0.301 62 S C 0.290 174.847 174.600 -0.072 0.000 1.083 62 S CA -0.424 57.741 58.200 -0.058 0.000 1.025 62 S CB 1.989 65.218 63.200 0.048 0.000 1.056 62 S HN 1.231 nan 8.310 nan 0.000 0.494 63 A N 1.788 124.345 122.820 -0.438 0.000 2.306 63 A HA 0.847 5.168 4.320 0.002 0.000 0.330 63 A C -1.519 175.765 177.584 -0.499 0.000 1.146 63 A CA -0.393 51.468 52.037 -0.294 0.000 0.827 63 A CB 0.374 19.148 19.000 -0.376 0.000 1.178 63 A HN 0.737 nan 8.150 nan 0.000 0.490 64 Y N -0.203 120.065 120.300 -0.052 0.000 2.588 64 Y HA 0.544 5.095 4.550 0.002 0.000 0.343 64 Y C 1.113 176.992 175.900 -0.034 0.000 1.065 64 Y CA 0.130 58.199 58.100 -0.052 0.000 1.038 64 Y CB 1.706 40.120 38.460 -0.078 0.000 1.297 64 Y HN 1.441 nan 8.280 nan 0.000 0.467 65 G N 1.118 109.986 108.800 0.115 0.000 2.627 65 G HA2 -0.312 3.649 3.960 0.002 0.000 0.312 65 G HA3 -0.312 3.649 3.960 0.002 0.000 0.312 65 G C 1.334 176.281 174.900 0.080 0.000 1.299 65 G CA 0.841 45.991 45.100 0.083 0.000 0.989 65 G HN 1.428 nan 8.290 nan 0.000 0.547 66 G N -0.787 108.070 108.800 0.095 0.000 2.719 66 G HA2 -0.138 3.823 3.960 0.002 0.000 0.219 66 G HA3 -0.138 3.823 3.960 0.002 0.000 0.219 66 G C 1.921 176.944 174.900 0.206 0.000 1.234 66 G CA 3.138 48.328 45.100 0.151 0.000 0.788 66 G HN 1.533 nan 8.290 nan 0.000 0.619 67 V N 0.574 120.547 119.914 0.098 0.000 2.418 67 V HA -0.211 3.910 4.120 0.002 0.000 0.258 67 V C 2.712 178.900 176.094 0.158 0.000 1.088 67 V CA 1.922 64.249 62.300 0.046 0.000 1.091 67 V CB -0.466 31.320 31.823 -0.061 0.000 0.669 67 V HN 0.348 nan 8.190 nan 0.000 0.461 68 L N 0.234 121.503 121.223 0.076 0.000 2.395 68 L HA -0.007 4.334 4.340 0.002 0.000 0.218 68 L C 2.236 179.127 176.870 0.036 0.000 1.130 68 L CA 2.072 56.913 54.840 0.002 0.000 0.826 68 L CB -0.162 41.848 42.059 -0.082 0.000 0.941 68 L HN 0.529 nan 8.230 nan 0.000 0.451 69 S N -3.039 112.716 115.700 0.092 0.000 2.613 69 S HA 0.151 4.622 4.470 0.002 0.000 0.235 69 S C 1.308 175.953 174.600 0.075 0.000 1.073 69 S CA -0.169 58.070 58.200 0.064 0.000 0.899 69 S CB -0.276 62.953 63.200 0.049 0.000 0.818 69 S HN 0.365 nan 8.310 nan 0.000 0.484 70 N N 0.697 119.492 118.700 0.158 0.000 2.280 70 N HA 0.391 5.132 4.740 0.002 0.000 0.192 70 N C -1.136 174.229 175.510 -0.243 0.000 1.109 70 N CA 0.257 53.301 53.050 -0.011 0.000 0.855 70 N CB 0.201 38.682 38.487 -0.010 0.000 0.974 70 N HN 0.381 nan 8.380 nan 0.000 0.482 71 F N -0.709 119.260 119.950 0.032 0.000 2.629 71 F HA 0.464 4.992 4.527 0.002 0.000 0.316 71 F C 0.132 175.959 175.800 0.045 0.000 1.081 71 F CA -1.252 56.777 58.000 0.049 0.000 0.954 71 F CB 1.782 40.828 39.000 0.077 0.000 1.337 71 F HN -0.383 nan 8.300 nan 0.000 0.474 72 S N 0.320 116.178 115.700 0.264 0.000 2.672 72 S HA 0.864 5.335 4.470 0.002 0.000 0.291 72 S C -0.691 174.041 174.600 0.220 0.000 1.145 72 S CA -0.015 58.289 58.200 0.174 0.000 1.013 72 S CB 1.026 64.283 63.200 0.095 0.000 1.017 72 S HN 1.169 nan 8.310 nan 0.000 0.487 73 G N 1.788 110.730 108.800 0.237 0.000 2.749 73 G HA2 0.768 4.729 3.960 0.002 0.000 0.300 73 G HA3 0.768 4.729 3.960 0.002 0.000 0.300 73 G C -0.747 174.320 174.900 0.279 0.000 1.352 73 G CA -0.111 45.150 45.100 0.268 0.000 0.789 73 G HN 1.103 nan 8.290 nan 0.000 0.509 74 T N -3.062 111.659 114.554 0.278 0.000 2.916 74 T HA 0.695 5.046 4.350 0.002 0.000 0.292 74 T C -1.275 173.554 174.700 0.215 0.000 1.064 74 T CA -0.863 61.398 62.100 0.269 0.000 1.011 74 T CB 1.880 70.879 68.868 0.218 0.000 1.152 74 T HN 1.324 nan 8.240 nan 0.000 0.510 75 V N 1.537 121.574 119.914 0.205 0.000 2.350 75 V HA 0.547 4.668 4.120 0.002 0.000 0.285 75 V C -0.261 175.955 176.094 0.203 0.000 1.014 75 V CA -0.850 61.474 62.300 0.041 0.000 0.831 75 V CB 1.028 32.833 31.823 -0.029 0.000 1.000 75 V HN 0.995 nan 8.190 nan 0.000 0.433 76 K N 6.236 126.734 120.400 0.164 0.000 2.250 76 K HA 0.235 4.556 4.320 0.002 0.000 0.280 76 K C -1.480 175.232 176.600 0.185 0.000 1.098 76 K CA -0.529 55.902 56.287 0.240 0.000 0.916 76 K CB 0.417 33.136 32.500 0.366 0.000 1.209 76 K HN 0.735 nan 8.250 nan 0.000 0.461 77 Y N 3.970 124.346 120.300 0.125 0.000 2.717 77 Y HA 0.133 4.684 4.550 0.002 0.000 0.329 77 Y C -0.256 175.681 175.900 0.061 0.000 1.017 77 Y CA -0.406 57.699 58.100 0.009 0.000 1.275 77 Y CB 0.339 38.778 38.460 -0.035 0.000 1.109 77 Y HN 0.782 nan 8.280 nan 0.000 0.511 78 S N 4.313 119.880 115.700 -0.222 0.000 3.866 78 S HA -0.135 4.336 4.470 0.002 0.000 0.427 78 S C 1.001 175.542 174.600 -0.099 0.000 0.891 78 S CA 1.238 59.284 58.200 -0.257 0.000 1.275 78 S CB -1.651 61.251 63.200 -0.496 0.000 0.872 78 S HN 2.219 nan 8.310 nan 0.000 0.562 79 G N 0.217 108.993 108.800 -0.039 0.000 2.175 79 G HA2 -0.254 3.707 3.960 0.002 0.000 0.265 79 G HA3 -0.254 3.707 3.960 0.002 0.000 0.265 79 G C 0.041 174.933 174.900 -0.013 0.000 0.979 79 G CA 0.557 45.645 45.100 -0.021 0.000 0.663 79 G HN 1.704 nan 8.290 nan 0.000 0.533 80 S N -0.833 114.883 115.700 0.027 0.000 2.541 80 S HA 0.785 5.256 4.470 0.002 0.000 0.280 80 S C -0.301 174.296 174.600 -0.006 0.000 1.112 80 S CA -0.300 57.872 58.200 -0.047 0.000 0.925 80 S CB 2.288 65.451 63.200 -0.062 0.000 1.067 80 S HN 0.461 nan 8.310 nan 0.000 0.479 81 S N 1.117 116.706 115.700 -0.186 0.000 2.578 81 S HA 0.862 5.333 4.470 0.002 0.000 0.301 81 S C -1.544 172.904 174.600 -0.254 0.000 1.091 81 S CA -0.509 57.678 58.200 -0.023 0.000 1.032 81 S CB 0.616 63.833 63.200 0.027 0.000 1.064 81 S HN 0.599 nan 8.310 nan 0.000 0.508 82 Y N -0.304 120.053 120.300 0.094 0.000 2.644 82 Y HA 0.487 5.038 4.550 0.002 0.000 0.338 82 Y C -2.737 173.232 175.900 0.115 0.000 1.119 82 Y CA -2.521 55.633 58.100 0.090 0.000 1.060 82 Y CB 0.045 38.559 38.460 0.089 0.000 1.294 82 Y HN 0.390 nan 8.280 nan 0.000 0.472 83 P HA 0.116 nan 4.420 nan 0.000 0.269 83 P C -1.194 176.268 177.300 0.269 0.000 1.209 83 P CA 0.397 63.623 63.100 0.210 0.000 0.776 83 P CB 0.395 32.176 31.700 0.136 0.000 0.876 84 F N 3.391 123.383 119.950 0.070 0.000 2.617 84 F HA 0.449 4.977 4.527 0.002 0.000 0.325 84 F C -2.629 173.189 175.800 0.030 0.000 1.179 84 F CA -2.762 55.263 58.000 0.042 0.000 0.965 84 F CB 1.141 40.165 39.000 0.040 0.000 1.232 84 F HN 0.221 nan 8.300 nan 0.000 0.461 85 P HA 0.042 nan 4.420 nan 0.000 0.266 85 P C -0.536 176.670 177.300 -0.156 0.000 1.186 85 P CA 0.299 63.042 63.100 -0.595 0.000 0.767 85 P CB 0.442 31.890 31.700 -0.419 0.000 0.820 86 T N -1.784 112.742 114.554 -0.045 0.000 2.904 86 T HA 0.335 4.686 4.350 0.002 0.000 0.290 86 T C 0.828 175.530 174.700 0.004 0.000 1.018 86 T CA -0.050 62.077 62.100 0.045 0.000 1.075 86 T CB 0.542 69.448 68.868 0.063 0.000 0.986 86 T HN 0.474 nan 8.240 nan 0.000 0.523 87 T N -1.679 112.890 114.554 0.025 0.000 2.975 87 T HA 0.351 4.702 4.350 0.002 0.000 0.261 87 T C 0.608 175.318 174.700 0.017 0.000 0.984 87 T CA 0.047 62.156 62.100 0.015 0.000 0.911 87 T CB -0.043 68.840 68.868 0.024 0.000 1.127 87 T HN 1.016 nan 8.240 nan 0.000 0.514 88 S N 0.244 115.953 115.700 0.015 0.000 2.537 88 S HA 0.506 4.977 4.470 0.002 0.000 0.270 88 S C -1.248 173.329 174.600 -0.038 0.000 1.142 88 S CA -0.884 57.320 58.200 0.006 0.000 0.870 88 S CB 2.281 65.504 63.200 0.038 0.000 1.112 88 S HN 0.273 nan 8.310 nan 0.000 0.466 89 E N 1.439 121.620 120.200 -0.032 0.000 2.392 89 E HA 0.323 4.674 4.350 0.002 0.000 0.264 89 E C 0.442 176.993 176.600 -0.083 0.000 1.024 89 E CA -0.101 56.265 56.400 -0.056 0.000 0.903 89 E CB 0.629 30.319 29.700 -0.018 0.000 0.963 89 E HN 0.773 nan 8.360 nan 0.000 0.432 90 T N 1.670 116.129 114.554 -0.158 0.000 2.847 90 T HA 0.411 4.762 4.350 0.002 0.000 0.279 90 T C -2.282 172.462 174.700 0.073 0.000 0.984 90 T CA -1.673 60.334 62.100 -0.155 0.000 0.988 90 T CB 1.035 69.713 68.868 -0.317 0.000 1.040 90 T HN 0.258 nan 8.240 nan 0.000 0.528 91 P HA 0.188 nan 4.420 nan 0.000 0.271 91 P C -0.297 177.149 177.300 0.243 0.000 1.238 91 P CA -0.490 62.720 63.100 0.185 0.000 0.794 91 P CB 0.326 32.147 31.700 0.201 0.000 0.959 92 R N -0.254 120.355 120.500 0.182 0.000 2.486 92 R HA 0.652 4.993 4.340 0.002 0.000 0.286 92 R C -1.080 175.361 176.300 0.236 0.000 0.999 92 R CA -0.945 55.299 56.100 0.240 0.000 0.993 92 R CB 0.456 30.859 30.300 0.172 0.000 1.084 92 R HN 0.098 nan 8.270 nan 0.000 0.487 93 V N 2.582 122.675 119.914 0.298 0.000 2.667 93 V HA 0.372 4.493 4.120 0.002 0.000 0.308 93 V C 0.177 176.447 176.094 0.292 0.000 1.048 93 V CA -0.887 61.533 62.300 0.200 0.000 0.928 93 V CB 1.863 33.772 31.823 0.143 0.000 1.004 93 V HN 0.707 nan 8.190 nan 0.000 0.444 94 V N 1.385 121.392 119.914 0.155 0.000 2.612 94 V HA 0.664 4.785 4.120 0.002 0.000 0.301 94 V C -1.355 174.739 176.094 -0.001 0.000 1.046 94 V CA -0.660 61.730 62.300 0.150 0.000 0.946 94 V CB 1.380 33.264 31.823 0.102 0.000 1.003 94 V HN 0.658 nan 8.190 nan 0.000 0.459 95 Y N 3.299 123.635 120.300 0.059 0.000 2.331 95 Y HA 0.506 5.057 4.550 0.002 0.000 0.334 95 Y C 0.651 176.582 175.900 0.052 0.000 0.960 95 Y CA -0.833 57.326 58.100 0.098 0.000 1.130 95 Y CB 1.871 40.456 38.460 0.210 0.000 1.164 95 Y HN 0.891 nan 8.280 nan 0.000 0.458 96 N N 1.525 120.298 118.700 0.121 0.000 2.672 96 N HA 0.408 5.149 4.740 0.002 0.000 0.295 96 N C -1.116 174.440 175.510 0.076 0.000 1.924 96 N CA -0.361 52.739 53.050 0.082 0.000 0.851 96 N CB 1.209 39.718 38.487 0.037 0.000 1.281 96 N HN 0.359 nan 8.380 nan 0.000 0.494 97 S N 0.284 116.049 115.700 0.108 0.000 2.586 97 S HA 0.273 4.744 4.470 0.002 0.000 0.277 97 S C -0.178 174.477 174.600 0.093 0.000 1.131 97 S CA -0.726 57.520 58.200 0.077 0.000 0.848 97 S CB 1.463 64.699 63.200 0.060 0.000 1.091 97 S HN 0.381 nan 8.310 nan 0.000 0.453 98 R N 0.801 121.317 120.500 0.027 0.000 2.297 98 R HA 0.139 4.480 4.340 0.002 0.000 0.197 98 R C 0.098 176.349 176.300 -0.081 0.000 0.943 98 R CA 0.411 56.484 56.100 -0.045 0.000 1.038 98 R CB -0.160 30.061 30.300 -0.131 0.000 0.957 98 R HN 0.572 nan 8.270 nan 0.000 0.484 99 T N 1.849 116.401 114.554 -0.004 0.000 2.851 99 T HA 0.044 4.395 4.350 0.002 0.000 0.298 99 T C -0.161 174.588 174.700 0.083 0.000 0.977 99 T CA -0.235 61.864 62.100 -0.002 0.000 1.126 99 T CB 1.015 69.885 68.868 0.003 0.000 0.916 99 T HN 0.020 nan 8.240 nan 0.000 0.529 100 D N 3.526 123.969 120.400 0.071 0.000 2.412 100 D HA 0.067 4.708 4.640 0.002 0.000 0.257 100 D C 0.347 176.783 176.300 0.227 0.000 1.217 100 D CA 0.437 54.540 54.000 0.172 0.000 0.897 100 D CB 0.742 41.609 40.800 0.112 0.000 1.132 100 D HN 0.461 nan 8.370 nan 0.000 0.493 101 K N 3.242 123.840 120.400 0.330 0.000 2.166 101 K HA 0.529 4.851 4.320 0.002 0.000 0.245 101 K C -2.842 174.040 176.600 0.470 0.000 0.967 101 K CA -1.826 54.660 56.287 0.333 0.000 0.863 101 K CB 1.782 34.394 32.500 0.187 0.000 1.107 101 K HN -0.063 nan 8.250 nan 0.000 0.436 102 P HA 0.032 nan 4.420 nan 0.000 0.274 102 P C -1.600 175.813 177.300 0.187 0.000 1.256 102 P CA -0.181 62.944 63.100 0.041 0.000 0.795 102 P CB 0.274 31.978 31.700 0.008 0.000 1.038 103 W N 4.307 125.487 121.300 -0.200 0.000 2.322 103 W HA 0.345 5.006 4.660 0.002 0.000 0.321 103 W C -2.113 174.363 176.519 -0.072 0.000 0.991 103 W CA -2.977 54.347 57.345 -0.035 0.000 1.448 103 W CB 0.373 29.716 29.460 -0.195 0.000 1.239 103 W HN 0.266 nan 8.180 nan 0.000 0.399 104 P HA -0.067 nan 4.420 nan 0.000 0.233 104 P C -0.473 176.659 177.300 -0.280 0.000 1.576 104 P CA 0.680 63.654 63.100 -0.210 0.000 0.962 104 P CB -0.103 31.481 31.700 -0.193 0.000 1.859 105 V N 1.256 120.892 119.914 -0.464 0.000 2.495 105 V HA 0.733 4.854 4.120 0.002 0.000 0.298 105 V C 0.246 176.098 176.094 -0.404 0.000 1.031 105 V CA -0.755 61.238 62.300 -0.512 0.000 0.871 105 V CB 1.773 32.989 31.823 -1.011 0.000 0.988 105 V HN 0.417 nan 8.190 nan 0.000 0.432 106 A N 5.026 127.628 122.820 -0.364 0.000 2.459 106 A HA 0.830 5.151 4.320 0.002 0.000 0.296 106 A C -1.586 175.636 177.584 -0.603 0.000 1.039 106 A CA -0.500 51.261 52.037 -0.459 0.000 0.698 106 A CB 1.375 20.110 19.000 -0.442 0.000 1.261 106 A HN 0.583 nan 8.150 nan 0.000 0.405 107 L N 1.980 122.821 121.223 -0.637 0.000 2.312 107 L HA 0.489 4.830 4.340 0.002 0.000 0.281 107 L C -1.085 175.398 176.870 -0.646 0.000 1.070 107 L CA -0.149 54.321 54.840 -0.617 0.000 0.805 107 L CB 0.424 42.149 42.059 -0.556 0.000 1.174 107 L HN 0.603 nan 8.230 nan 0.000 0.434 108 Y N 4.524 124.765 120.300 -0.099 0.000 2.575 108 Y HA 0.482 5.033 4.550 0.002 0.000 0.326 108 Y C -0.283 175.648 175.900 0.052 0.000 0.979 108 Y CA -0.542 57.550 58.100 -0.014 0.000 1.286 108 Y CB 0.771 39.233 38.460 0.004 0.000 1.093 108 Y HN 0.311 nan 8.280 nan 0.000 0.501 109 L N 3.278 124.605 121.223 0.175 0.000 2.309 109 L HA 0.667 5.008 4.340 0.002 0.000 0.282 109 L C -0.191 176.944 176.870 0.440 0.000 1.036 109 L CA -0.562 54.435 54.840 0.263 0.000 0.806 109 L CB 1.729 43.772 42.059 -0.027 0.000 1.220 109 L HN 0.412 nan 8.230 nan 0.000 0.429 110 T N 2.540 117.389 114.554 0.491 0.000 2.815 110 T HA 0.364 4.715 4.350 0.002 0.000 0.289 110 T C -2.577 172.128 174.700 0.008 0.000 1.000 110 T CA -1.542 60.721 62.100 0.272 0.000 0.958 110 T CB 1.761 70.712 68.868 0.138 0.000 0.944 110 T HN 0.247 nan 8.240 nan 0.000 0.442 111 P HA 0.145 nan 4.420 nan 0.000 0.266 111 P C 0.083 177.179 177.300 -0.340 0.000 1.195 111 P CA -0.460 62.206 63.100 -0.723 0.000 0.768 111 P CB 0.388 31.816 31.700 -0.453 0.000 0.838 112 V N 0.188 119.904 119.914 -0.329 0.000 3.134 112 V HA 0.290 4.411 4.120 0.002 0.000 0.313 112 V C 1.773 177.797 176.094 -0.117 0.000 1.069 112 V CA -0.084 62.121 62.300 -0.158 0.000 1.048 112 V CB 0.734 32.489 31.823 -0.114 0.000 1.119 112 V HN 0.533 nan 8.190 nan 0.000 0.461 113 S N 1.472 117.134 115.700 -0.064 0.000 2.368 113 S HA -0.218 4.253 4.470 0.002 0.000 0.226 113 S C 1.883 176.463 174.600 -0.033 0.000 1.044 113 S CA 2.677 60.857 58.200 -0.033 0.000 1.062 113 S CB -0.728 62.468 63.200 -0.007 0.000 0.931 113 S HN 1.426 nan 8.310 nan 0.000 0.440 114 S N 1.054 116.731 115.700 -0.039 0.000 2.561 114 S HA 0.454 4.925 4.470 0.002 0.000 0.225 114 S C 0.717 175.288 174.600 -0.048 0.000 0.977 114 S CA 0.399 58.581 58.200 -0.030 0.000 0.926 114 S CB -0.638 62.548 63.200 -0.023 0.000 0.769 114 S HN 0.720 nan 8.310 nan 0.000 0.533 115 A N 1.817 124.581 122.820 -0.094 0.000 2.584 115 A HA 0.488 4.809 4.320 0.002 0.000 0.239 115 A C 1.289 178.840 177.584 -0.056 0.000 1.043 115 A CA 0.260 52.226 52.037 -0.119 0.000 0.756 115 A CB -0.646 18.211 19.000 -0.238 0.000 0.963 115 A HN 0.538 nan 8.150 nan 0.000 0.511 116 G N 1.902 110.689 108.800 -0.023 0.000 2.519 116 G HA2 0.299 4.260 3.960 0.002 0.000 0.161 116 G HA3 0.299 4.260 3.960 0.002 0.000 0.161 116 G C 1.127 176.033 174.900 0.010 0.000 1.671 116 G CA 0.644 45.746 45.100 0.004 0.000 1.028 116 G HN 1.278 nan 8.290 nan 0.000 0.486 117 G N -2.065 106.751 108.800 0.027 0.000 2.828 117 G HA2 0.289 4.250 3.960 0.002 0.000 0.201 117 G HA3 0.289 4.250 3.960 0.002 0.000 0.201 117 G C -0.015 174.915 174.900 0.049 0.000 1.102 117 G CA 0.410 45.530 45.100 0.033 0.000 0.815 117 G HN 0.520 nan 8.290 nan 0.000 0.590 118 V N 2.484 122.433 119.914 0.058 0.000 2.240 118 V HA 0.515 4.636 4.120 0.002 0.000 0.265 118 V C 1.208 177.363 176.094 0.102 0.000 1.073 118 V CA -0.010 62.336 62.300 0.077 0.000 0.857 118 V CB 0.533 32.397 31.823 0.068 0.000 1.114 118 V HN 0.403 nan 8.190 nan 0.000 0.469 119 A N 5.115 128.020 122.820 0.140 0.000 2.168 119 A HA 0.261 4.582 4.320 0.002 0.000 0.215 119 A C 0.829 178.581 177.584 0.280 0.000 1.152 119 A CA 1.017 53.187 52.037 0.221 0.000 0.716 119 A CB -0.017 19.149 19.000 0.275 0.000 0.794 119 A HN 0.602 nan 8.150 nan 0.000 0.465 120 I N -0.288 120.397 120.570 0.191 0.000 2.571 120 I HA 0.202 4.373 4.170 0.002 0.000 0.286 120 I C -0.976 175.198 176.117 0.095 0.000 1.134 120 I CA -0.672 60.705 61.300 0.128 0.000 1.052 120 I CB 2.214 40.261 38.000 0.079 0.000 1.237 120 I HN -0.035 nan 8.210 nan 0.000 0.435 121 K N 3.870 124.320 120.400 0.083 0.000 2.185 121 K HA 0.583 4.904 4.320 0.002 0.000 0.271 121 K C 0.139 176.787 176.600 0.079 0.000 1.013 121 K CA -0.204 56.129 56.287 0.077 0.000 0.943 121 K CB 1.291 33.834 32.500 0.072 0.000 0.998 121 K HN 0.659 nan 8.250 nan 0.000 0.468 122 A N 1.714 124.581 122.820 0.078 0.000 2.488 122 A HA 0.419 4.740 4.320 0.002 0.000 0.249 122 A C 1.189 178.839 177.584 0.109 0.000 1.083 122 A CA 0.703 52.792 52.037 0.087 0.000 0.768 122 A CB -0.657 18.387 19.000 0.072 0.000 1.017 122 A HN 0.921 nan 8.150 nan 0.000 0.496 123 G N 1.474 110.363 108.800 0.149 0.000 2.199 123 G HA2 -0.202 3.759 3.960 0.002 0.000 0.254 123 G HA3 -0.202 3.759 3.960 0.002 0.000 0.254 123 G C 0.607 175.669 174.900 0.270 0.000 0.982 123 G CA 0.842 46.069 45.100 0.211 0.000 0.632 123 G HN 2.121 nan 8.290 nan 0.000 0.529 124 S N -0.120 115.675 115.700 0.157 0.000 2.617 124 S HA 0.694 5.165 4.470 0.002 0.000 0.269 124 S C 0.203 174.736 174.600 -0.111 0.000 1.292 124 S CA -0.493 57.748 58.200 0.068 0.000 1.010 124 S CB 2.218 65.448 63.200 0.049 0.000 0.944 124 S HN 1.271 nan 8.310 nan 0.000 0.536 125 L N 2.829 123.863 121.223 -0.315 0.000 2.361 125 L HA 0.272 4.613 4.340 0.002 0.000 0.278 125 L C 0.633 177.378 176.870 -0.209 0.000 1.113 125 L CA -0.019 54.450 54.840 -0.618 0.000 0.849 125 L CB -0.115 41.531 42.059 -0.687 0.000 1.155 125 L HN 0.763 nan 8.230 nan 0.000 0.452 126 I N 4.184 124.655 120.570 -0.166 0.000 2.731 126 I HA 0.329 4.500 4.170 0.002 0.000 0.260 126 I C 0.841 177.032 176.117 0.124 0.000 1.138 126 I CA 0.867 62.160 61.300 -0.012 0.000 1.461 126 I CB -0.954 37.023 38.000 -0.038 0.000 1.128 126 I HN 0.710 nan 8.210 nan 0.000 0.438 127 A N -0.067 122.814 122.820 0.102 0.000 2.586 127 A HA 0.654 4.976 4.320 0.002 0.000 0.291 127 A C -1.546 176.130 177.584 0.153 0.000 1.062 127 A CA -0.389 51.826 52.037 0.297 0.000 0.666 127 A CB 1.461 20.684 19.000 0.371 0.000 1.281 127 A HN -0.206 nan 8.150 nan 0.000 0.421 128 V N 1.490 121.570 119.914 0.277 0.000 2.482 128 V HA 0.466 4.587 4.120 0.002 0.000 0.295 128 V C -0.803 175.455 176.094 0.273 0.000 1.026 128 V CA -0.167 62.238 62.300 0.174 0.000 0.856 128 V CB 1.209 33.075 31.823 0.072 0.000 1.001 128 V HN 0.690 nan 8.190 nan 0.000 0.424 129 L N 5.944 127.355 121.223 0.313 0.000 2.296 129 L HA 0.629 4.970 4.340 0.002 0.000 0.286 129 L C -0.544 176.595 176.870 0.449 0.000 1.023 129 L CA -0.487 54.583 54.840 0.383 0.000 0.812 129 L CB 1.916 44.223 42.059 0.414 0.000 1.223 129 L HN 0.470 nan 8.230 nan 0.000 0.421 130 I N 4.635 125.404 120.570 0.332 0.000 2.312 130 I HA 0.280 4.451 4.170 0.002 0.000 0.290 130 I C -0.211 176.085 176.117 0.298 0.000 1.008 130 I CA -0.354 61.094 61.300 0.248 0.000 1.226 130 I CB 1.657 39.733 38.000 0.127 0.000 1.371 130 I HN 0.468 nan 8.210 nan 0.000 0.468 131 L N 7.536 128.914 121.223 0.259 0.000 2.265 131 L HA 0.461 4.802 4.340 0.002 0.000 0.288 131 L C -0.022 176.910 176.870 0.104 0.000 1.058 131 L CA -0.341 54.553 54.840 0.090 0.000 0.809 131 L CB 0.603 42.431 42.059 -0.385 0.000 1.179 131 L HN 0.641 nan 8.230 nan 0.000 0.429 132 R N 4.954 125.501 120.500 0.078 0.000 2.474 132 R HA 0.374 4.716 4.340 0.002 0.000 0.295 132 R C -0.981 175.280 176.300 -0.064 0.000 0.980 132 R CA -0.572 55.559 56.100 0.051 0.000 0.934 132 R CB 1.056 31.386 30.300 0.050 0.000 1.101 132 R HN 0.771 nan 8.270 nan 0.000 0.469 133 N N 2.297 120.943 118.700 -0.089 0.000 2.295 133 N HA 0.326 5.067 4.740 0.002 0.000 0.293 133 N C -1.686 173.736 175.510 -0.147 0.000 1.040 133 N CA -0.271 52.601 53.050 -0.296 0.000 0.840 133 N CB 2.231 40.294 38.487 -0.708 0.000 1.468 133 N HN 0.750 nan 8.380 nan 0.000 0.478 134 T N -0.233 114.262 114.554 -0.098 0.000 2.696 134 T HA 0.593 4.944 4.350 0.002 0.000 0.291 134 T C -0.881 173.854 174.700 0.058 0.000 1.095 134 T CA -0.927 61.168 62.100 -0.010 0.000 1.026 134 T CB 1.622 70.526 68.868 0.061 0.000 1.390 134 T HN 0.689 nan 8.240 nan 0.000 0.513 135 N N -0.623 118.153 118.700 0.126 0.000 2.823 135 N HA 0.172 4.913 4.740 0.002 0.000 0.251 135 N C -0.421 175.217 175.510 0.214 0.000 1.392 135 N CA -0.773 52.344 53.050 0.111 0.000 0.864 135 N CB 1.221 39.773 38.487 0.108 0.000 1.481 135 N HN 0.919 nan 8.380 nan 0.000 0.508 136 N N -0.851 117.972 118.700 0.206 0.000 2.461 136 N HA -0.114 4.627 4.740 0.002 0.000 0.188 136 N C 0.232 175.859 175.510 0.196 0.000 1.134 136 N CA -0.002 53.199 53.050 0.253 0.000 0.878 136 N CB -0.049 38.595 38.487 0.261 0.000 0.972 136 N HN 0.516 nan 8.380 nan 0.000 0.456 137 Y N 2.357 122.700 120.300 0.071 0.000 2.396 137 Y HA 0.194 4.745 4.550 0.002 0.000 0.292 137 Y C 0.525 176.450 175.900 0.040 0.000 1.128 137 Y CA 0.332 58.464 58.100 0.052 0.000 1.194 137 Y CB 0.214 38.704 38.460 0.050 0.000 1.124 137 Y HN 0.226 nan 8.280 nan 0.000 0.543 138 N N -1.892 116.710 118.700 -0.164 0.000 3.343 138 N HA 0.213 4.954 4.740 0.002 0.000 0.330 138 N C -0.528 174.916 175.510 -0.110 0.000 1.560 138 N CA -0.058 52.836 53.050 -0.260 0.000 0.752 138 N CB 1.194 39.562 38.487 -0.200 0.000 1.863 138 N HN -0.069 nan 8.380 nan 0.000 0.636 139 S N -1.169 114.463 115.700 -0.113 0.000 2.573 139 S HA 0.183 4.654 4.470 0.002 0.000 0.244 139 S C -0.759 173.753 174.600 -0.148 0.000 0.984 139 S CA -0.560 57.579 58.200 -0.102 0.000 1.001 139 S CB -0.657 62.489 63.200 -0.090 0.000 0.788 139 S HN 0.407 nan 8.310 nan 0.000 0.456 140 D N 2.881 123.170 120.400 -0.186 0.000 2.345 140 D HA 0.271 4.912 4.640 0.002 0.000 0.247 140 D C -0.512 175.469 176.300 -0.531 0.000 1.108 140 D CA 0.405 54.142 54.000 -0.439 0.000 0.894 140 D CB 0.722 41.253 40.800 -0.448 0.000 1.203 140 D HN 0.326 nan 8.370 nan 0.000 0.430 141 D N 2.605 122.567 120.400 -0.730 0.000 2.336 141 D HA 0.141 4.782 4.640 0.002 0.000 0.248 141 D C -1.332 174.699 176.300 -0.449 0.000 1.326 141 D CA -0.438 53.294 54.000 -0.446 0.000 0.973 141 D CB 0.216 40.886 40.800 -0.216 0.000 1.255 141 D HN 0.016 nan 8.370 nan 0.000 0.558 142 F N 1.087 121.051 119.950 0.023 0.000 2.492 142 F HA 0.419 4.947 4.527 0.002 0.000 0.327 142 F C 0.731 176.557 175.800 0.043 0.000 1.079 142 F CA -0.700 57.307 58.000 0.012 0.000 0.967 142 F CB 1.689 40.722 39.000 0.055 0.000 1.169 142 F HN 0.070 nan 8.300 nan 0.000 0.472 143 Q N 2.129 122.017 119.800 0.145 0.000 2.331 143 Q HA 0.440 4.781 4.340 0.002 0.000 0.267 143 Q C -1.659 174.268 176.000 -0.121 0.000 1.006 143 Q CA -0.660 55.190 55.803 0.077 0.000 0.818 143 Q CB 2.325 31.072 28.738 0.014 0.000 1.276 143 Q HN 0.436 nan 8.270 nan 0.000 0.450 144 F N 1.489 121.350 119.950 -0.149 0.000 2.385 144 F HA 0.271 4.799 4.527 0.002 0.000 0.360 144 F C 0.036 175.499 175.800 -0.561 0.000 1.122 144 F CA -0.788 56.990 58.000 -0.370 0.000 1.090 144 F CB 1.264 40.105 39.000 -0.265 0.000 1.150 144 F HN 0.177 nan 8.300 nan 0.000 0.472 145 V N 4.074 123.669 119.914 -0.532 0.000 2.334 145 V HA 0.158 4.279 4.120 0.002 0.000 0.267 145 V C -0.853 174.900 176.094 -0.568 0.000 1.040 145 V CA -0.891 61.164 62.300 -0.409 0.000 0.866 145 V CB 0.036 31.724 31.823 -0.225 0.000 1.019 145 V HN 0.605 nan 8.190 nan 0.000 0.468 146 W N 4.240 125.579 121.300 0.065 0.000 2.361 146 W HA 0.495 5.156 4.660 0.002 0.000 0.309 146 W C 0.349 176.896 176.519 0.047 0.000 1.122 146 W CA -0.655 56.730 57.345 0.067 0.000 1.208 146 W CB 0.571 30.112 29.460 0.136 0.000 1.246 146 W HN 0.390 nan 8.180 nan 0.000 0.490 147 N N 3.803 122.609 118.700 0.176 0.000 2.469 147 N HA 0.276 5.017 4.740 0.002 0.000 0.253 147 N C -1.067 174.512 175.510 0.115 0.000 0.970 147 N CA -0.544 52.560 53.050 0.091 0.000 0.940 147 N CB 1.365 39.921 38.487 0.114 0.000 1.128 147 N HN 0.196 nan 8.380 nan 0.000 0.503 148 I N 3.326 123.915 120.570 0.031 0.000 2.322 148 I HA 0.156 4.327 4.170 0.002 0.000 0.292 148 I C -0.361 175.704 176.117 -0.087 0.000 1.060 148 I CA -0.351 60.959 61.300 0.017 0.000 1.309 148 I CB -0.312 37.699 38.000 0.017 0.000 1.415 148 I HN 0.286 nan 8.210 nan 0.000 0.492 149 Y N 4.683 124.925 120.300 -0.097 0.000 2.341 149 Y HA 0.677 5.228 4.550 0.002 0.000 0.337 149 Y C 0.518 176.445 175.900 0.046 0.000 1.014 149 Y CA -0.973 57.111 58.100 -0.027 0.000 1.111 149 Y CB 1.587 40.031 38.460 -0.026 0.000 1.194 149 Y HN 0.615 nan 8.280 nan 0.000 0.462 150 A N 3.014 125.930 122.820 0.161 0.000 2.362 150 A HA 0.247 4.569 4.320 0.002 0.000 0.276 150 A C 0.693 178.382 177.584 0.176 0.000 1.153 150 A CA -0.513 51.600 52.037 0.128 0.000 0.813 150 A CB 0.237 19.276 19.000 0.065 0.000 1.081 150 A HN 0.896 nan 8.150 nan 0.000 0.507 151 N N 1.215 120.008 118.700 0.156 0.000 2.416 151 N HA -0.034 4.707 4.740 0.002 0.000 0.177 151 N C 0.070 175.636 175.510 0.092 0.000 1.036 151 N CA 0.735 53.867 53.050 0.136 0.000 0.901 151 N CB 0.067 38.623 38.487 0.116 0.000 0.976 151 N HN 0.894 nan 8.380 nan 0.000 0.444 152 N N -0.506 118.242 118.700 0.081 0.000 2.697 152 N HA 0.160 4.901 4.740 0.002 0.000 0.272 152 N C -1.401 174.149 175.510 0.067 0.000 1.381 152 N CA -0.523 52.567 53.050 0.066 0.000 0.797 152 N CB 1.196 39.716 38.487 0.055 0.000 1.523 152 N HN -0.271 nan 8.380 nan 0.000 0.518 153 D N 0.267 120.705 120.400 0.063 0.000 2.345 153 D HA 0.212 4.853 4.640 0.002 0.000 0.247 153 D C -0.424 175.920 176.300 0.074 0.000 1.108 153 D CA 0.025 54.066 54.000 0.069 0.000 0.894 153 D CB 1.854 42.692 40.800 0.064 0.000 1.203 153 D HN 0.161 nan 8.370 nan 0.000 0.430 154 V N 3.439 123.408 119.914 0.092 0.000 2.293 154 V HA 0.115 4.236 4.120 0.002 0.000 0.275 154 V C 0.272 176.448 176.094 0.136 0.000 1.021 154 V CA -0.663 61.706 62.300 0.114 0.000 0.815 154 V CB 1.627 33.529 31.823 0.132 0.000 1.025 154 V HN 0.236 nan 8.190 nan 0.000 0.448 155 V N 6.205 126.181 119.914 0.102 0.000 2.498 155 V HA 0.328 4.449 4.120 0.002 0.000 0.279 155 V C 0.075 176.215 176.094 0.076 0.000 1.048 155 V CA -0.218 62.132 62.300 0.083 0.000 0.967 155 V CB 1.977 33.836 31.823 0.059 0.000 0.988 155 V HN 0.565 nan 8.190 nan 0.000 0.473 156 V N 8.371 128.317 119.914 0.054 0.000 2.275 156 V HA 0.297 4.418 4.120 0.002 0.000 0.272 156 V C -2.220 173.878 176.094 0.007 0.000 1.028 156 V CA -1.889 60.423 62.300 0.019 0.000 0.810 156 V CB 1.289 33.091 31.823 -0.035 0.000 1.043 156 V HN 0.791 nan 8.190 nan 0.000 0.453 157 P HA -0.005 nan 4.420 nan 0.000 0.264 157 P C 0.258 177.553 177.300 -0.007 0.000 1.179 157 P CA 0.456 63.558 63.100 0.003 0.000 0.763 157 P CB 0.322 32.021 31.700 -0.001 0.000 0.806 158 T N 2.184 116.737 114.554 -0.001 0.000 2.851 158 T HA 0.457 4.809 4.350 0.002 0.000 0.298 158 T C 0.704 175.393 174.700 -0.019 0.000 0.977 158 T CA -0.305 61.794 62.100 -0.001 0.000 1.126 158 T CB -0.211 68.668 68.868 0.019 0.000 0.916 158 T HN 0.412 nan 8.240 nan 0.000 0.529 159 G N 2.788 111.572 108.800 -0.027 0.000 2.543 159 G HA2 0.587 4.548 3.960 0.002 0.000 0.290 159 G HA3 0.587 4.548 3.960 0.002 0.000 0.290 159 G C 0.412 175.268 174.900 -0.073 0.000 1.310 159 G CA -0.481 44.584 45.100 -0.059 0.000 1.025 159 G HN 1.039 nan 8.290 nan 0.000 0.502 160 G N -1.958 106.757 108.800 -0.141 0.000 2.537 160 G HA2 0.414 4.375 3.960 0.002 0.000 0.273 160 G HA3 0.414 4.375 3.960 0.002 0.000 0.273 160 G C 0.230 175.103 174.900 -0.045 0.000 1.189 160 G CA -0.301 44.694 45.100 -0.175 0.000 0.881 160 G HN 0.781 nan 8.290 nan 0.000 0.535 161 c N -0.362 118.294 118.600 0.093 0.000 2.553 161 c HA 0.439 5.010 4.570 0.002 0.000 0.345 161 c C 0.434 174.335 174.090 -0.314 0.000 1.369 161 c CA -0.277 55.986 56.329 -0.110 0.000 2.447 161 c CB 1.018 43.474 42.510 -0.090 0.000 2.358 161 c HN 0.761 nan 8.230 nan 0.000 0.676 162 D N -0.281 119.761 120.400 -0.597 0.000 2.344 162 D HA 0.410 5.051 4.640 0.002 0.000 0.239 162 D C -0.861 175.089 176.300 -0.584 0.000 1.064 162 D CA -0.235 53.364 54.000 -0.668 0.000 0.829 162 D CB 1.182 41.380 40.800 -1.004 0.000 1.129 162 D HN 0.238 nan 8.370 nan 0.000 0.506 163 V N 3.992 123.639 119.914 -0.444 0.000 2.258 163 V HA 0.227 4.348 4.120 0.002 0.000 0.258 163 V C 0.201 176.186 176.094 -0.181 0.000 1.121 163 V CA -0.473 61.601 62.300 -0.377 0.000 0.942 163 V CB 0.289 31.814 31.823 -0.496 0.000 1.170 163 V HN 0.553 nan 8.190 nan 0.000 0.487 164 S N 3.768 119.412 115.700 -0.094 0.000 2.548 164 S HA 0.756 5.227 4.470 0.002 0.000 0.277 164 S C 0.307 174.900 174.600 -0.011 0.000 1.315 164 S CA -0.093 58.103 58.200 -0.005 0.000 1.050 164 S CB 1.258 64.512 63.200 0.090 0.000 0.918 164 S HN 1.024 nan 8.310 nan 0.000 0.497 165 A N 3.428 126.243 122.820 -0.008 0.000 2.605 165 A HA 0.604 4.925 4.320 0.002 0.000 0.294 165 A C -0.992 176.589 177.584 -0.004 0.000 1.062 165 A CA -1.036 50.997 52.037 -0.006 0.000 0.682 165 A CB 1.119 20.113 19.000 -0.010 0.000 1.278 165 A HN 0.749 nan 8.150 nan 0.000 0.410 166 R N 1.521 122.019 120.500 -0.003 0.000 2.234 166 R HA 0.311 4.652 4.340 0.002 0.000 0.324 166 R C -0.513 175.784 176.300 -0.005 0.000 1.054 166 R CA -0.661 55.437 56.100 -0.003 0.000 0.912 166 R CB 0.683 30.982 30.300 -0.001 0.000 1.030 166 R HN 0.799 nan 8.270 nan 0.000 0.455 167 D N 1.416 121.813 120.400 -0.005 0.000 2.351 167 D HA -0.144 4.497 4.640 0.002 0.000 0.232 167 D C 0.126 176.422 176.300 -0.006 0.000 1.275 167 D CA 0.187 54.183 54.000 -0.006 0.000 0.882 167 D CB 0.654 41.452 40.800 -0.004 0.000 1.221 167 D HN 0.253 nan 8.370 nan 0.000 0.485 168 V N 2.413 122.323 119.914 -0.007 0.000 3.319 168 V HA -0.232 3.889 4.120 0.002 0.000 0.278 168 V C -0.188 175.903 176.094 -0.005 0.000 1.349 168 V CA 1.152 63.448 62.300 -0.007 0.000 1.385 168 V CB -0.715 31.107 31.823 -0.002 0.000 0.773 168 V HN 0.565 nan 8.190 nan 0.000 0.376 169 T N 7.397 121.944 114.554 -0.011 0.000 2.884 169 T HA 0.348 4.699 4.350 0.002 0.000 0.298 169 T C 0.195 174.893 174.700 -0.003 0.000 0.998 169 T CA -0.115 61.979 62.100 -0.009 0.000 1.124 169 T CB 1.194 70.051 68.868 -0.019 0.000 0.931 169 T HN 0.779 nan 8.240 nan 0.000 0.531 170 V N 3.985 123.904 119.914 0.008 0.000 2.276 170 V HA 0.119 4.240 4.120 0.002 0.000 0.249 170 V C 1.599 177.711 176.094 0.031 0.000 1.160 170 V CA -0.312 62.002 62.300 0.023 0.000 1.042 170 V CB 0.004 31.844 31.823 0.029 0.000 1.224 170 V HN 1.087 nan 8.190 nan 0.000 0.496 171 T N 4.250 118.817 114.554 0.021 0.000 3.496 171 T HA 0.013 4.364 4.350 0.002 0.000 0.253 171 T C 1.611 176.395 174.700 0.140 0.000 1.134 171 T CA 0.602 62.712 62.100 0.016 0.000 0.993 171 T CB -0.639 68.160 68.868 -0.114 0.000 1.018 171 T HN 0.626 nan 8.240 nan 0.000 0.571 172 L N 2.012 123.307 121.223 0.121 0.000 2.034 172 L HA 0.003 4.344 4.340 0.002 0.000 0.217 172 L C -1.355 175.619 176.870 0.173 0.000 1.077 172 L CA 1.113 56.038 54.840 0.141 0.000 0.769 172 L CB -1.336 40.775 42.059 0.087 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 -0.767 176.608 177.300 0.126 0.000 0.945 173 P CA 0.589 63.770 63.100 0.136 0.000 1.033 173 P CB -1.023 30.768 31.700 0.151 0.000 1.023 174 D N 2.196 122.625 120.400 0.049 0.000 3.146 174 D HA -0.230 4.411 4.640 0.002 0.000 0.205 174 D C 1.387 177.585 176.300 -0.170 0.000 1.060 174 D CA 0.486 54.478 54.000 -0.013 0.000 0.765 174 D CB -0.094 40.704 40.800 -0.004 0.000 1.160 174 D HN 0.376 nan 8.370 nan 0.000 0.523 175 Y N 5.261 125.281 120.300 -0.465 0.000 2.477 175 Y HA -0.398 4.153 4.550 0.002 0.000 0.220 175 Y C -1.081 174.314 175.900 -0.841 0.000 1.384 175 Y CA 2.875 60.438 58.100 -0.895 0.000 0.932 175 Y CB -1.939 36.254 38.460 -0.445 0.000 0.714 175 Y HN 0.534 nan 8.280 nan 0.000 0.552 176 P HA 0.005 nan 4.420 nan 0.000 0.217 176 P C 1.112 178.221 177.300 -0.319 0.000 1.150 176 P CA 1.661 64.299 63.100 -0.771 0.000 0.832 176 P CB -0.644 30.794 31.700 -0.437 0.000 0.787 177 G N 0.494 109.201 108.800 -0.156 0.000 2.945 177 G HA2 0.208 4.170 3.960 0.002 0.000 0.248 177 G HA3 0.208 4.170 3.960 0.002 0.000 0.248 177 G C -0.300 174.705 174.900 0.175 0.000 1.250 177 G CA 0.545 45.661 45.100 0.028 0.000 0.886 177 G HN 0.484 nan 8.290 nan 0.000 0.609 178 S N -1.376 114.392 115.700 0.114 0.000 2.616 178 S HA 0.469 4.940 4.470 0.002 0.000 0.276 178 S C -0.602 174.026 174.600 0.047 0.000 1.159 178 S CA -0.242 58.013 58.200 0.091 0.000 1.000 178 S CB 1.002 64.239 63.200 0.063 0.000 1.117 178 S HN 1.709 nan 8.310 nan 0.000 0.464 179 V N 0.159 120.091 119.914 0.030 0.000 2.973 179 V HA 0.909 5.030 4.120 0.002 0.000 0.314 179 V C -2.652 173.445 176.094 0.005 0.000 1.066 179 V CA -2.454 59.856 62.300 0.017 0.000 1.021 179 V CB 1.117 32.949 31.823 0.014 0.000 1.076 179 V HN 0.791 nan 8.190 nan 0.000 0.462 180 P HA 0.560 nan 4.420 nan 0.000 0.296 180 P C -1.016 176.283 177.300 -0.002 0.000 1.301 180 P CA -0.503 62.599 63.100 0.003 0.000 0.862 180 P CB 1.699 33.403 31.700 0.006 0.000 1.046 181 I N 4.415 124.982 120.570 -0.005 0.000 2.328 181 I HA 0.268 4.439 4.170 0.002 0.000 0.287 181 I C -2.218 173.893 176.117 -0.009 0.000 1.012 181 I CA -2.602 58.691 61.300 -0.010 0.000 1.195 181 I CB 1.483 39.472 38.000 -0.018 0.000 1.350 181 I HN 0.058 nan 8.210 nan 0.000 0.464 182 P HA 0.294 nan 4.420 nan 0.000 0.271 182 P C -0.943 176.353 177.300 -0.007 0.000 1.233 182 P CA 0.018 63.115 63.100 -0.005 0.000 0.764 182 P CB 0.510 32.209 31.700 -0.002 0.000 0.825 183 L N 3.245 124.464 121.223 -0.008 0.000 2.795 183 L HA 0.389 4.730 4.340 0.002 0.000 0.260 183 L C -0.841 176.026 176.870 -0.005 0.000 0.935 183 L CA -0.067 54.769 54.840 -0.007 0.000 0.985 183 L CB 1.603 43.653 42.059 -0.015 0.000 1.433 183 L HN 0.404 nan 8.230 nan 0.000 0.447 184 T N 0.886 115.443 114.554 0.004 0.000 2.901 184 T HA 0.837 5.188 4.350 0.002 0.000 0.293 184 T C -0.615 174.079 174.700 -0.010 0.000 1.084 184 T CA -0.758 61.350 62.100 0.014 0.000 1.008 184 T CB 2.157 71.047 68.868 0.038 0.000 1.170 184 T HN 0.462 nan 8.240 nan 0.000 0.509 185 V N -0.341 119.570 119.914 -0.005 0.000 2.638 185 V HA 0.832 4.953 4.120 0.002 0.000 0.306 185 V C -1.473 174.626 176.094 0.008 0.000 1.052 185 V CA -1.418 60.823 62.300 -0.099 0.000 0.885 185 V CB 0.915 32.654 31.823 -0.141 0.000 0.999 185 V HN 1.148 nan 8.190 nan 0.000 0.424 186 Y N 1.636 121.891 120.300 -0.075 0.000 2.338 186 Y HA 0.869 5.420 4.550 0.001 0.000 0.333 186 Y C -0.518 175.359 175.900 -0.039 0.000 0.968 186 Y CA -1.414 56.658 58.100 -0.046 0.000 1.123 186 Y CB 1.098 39.534 38.460 -0.039 0.000 1.165 186 Y HN 0.692 nan 8.280 nan 0.000 0.452 187 c N 3.485 122.137 118.600 0.086 0.000 2.319 187 c HA 0.676 5.247 4.570 0.002 0.000 0.335 187 c C 1.751 175.911 174.090 0.117 0.000 1.274 187 c CA 0.109 56.464 56.329 0.043 0.000 1.806 187 c CB 0.622 43.155 42.510 0.039 0.000 2.329 187 c HN 1.131 nan 8.230 nan 0.000 0.524 188 A N 2.605 125.484 122.820 0.099 0.000 1.972 188 A HA -0.058 4.263 4.320 0.002 0.000 0.219 188 A C 0.858 178.477 177.584 0.057 0.000 1.169 188 A CA 1.622 53.716 52.037 0.095 0.000 0.635 188 A CB -0.040 18.998 19.000 0.062 0.000 0.810 188 A HN 0.794 nan 8.150 nan 0.000 0.446 189 K N 0.342 120.771 120.400 0.048 0.000 2.463 189 K HA 0.310 4.631 4.320 0.002 0.000 0.255 189 K C -0.636 175.991 176.600 0.045 0.000 0.942 189 K CA -0.285 56.025 56.287 0.038 0.000 0.814 189 K CB 1.606 34.124 32.500 0.030 0.000 1.122 189 K HN 0.160 nan 8.250 nan 0.000 0.425 190 S N 3.316 119.040 115.700 0.041 0.000 2.593 190 S HA -0.066 4.405 4.470 0.002 0.000 0.300 190 S C -0.236 174.389 174.600 0.041 0.000 1.267 190 S CA 0.640 58.863 58.200 0.039 0.000 1.065 190 S CB 0.050 63.269 63.200 0.033 0.000 0.807 190 S HN 0.557 nan 8.310 nan 0.000 0.499 191 Q N 3.170 122.994 119.800 0.040 0.000 2.578 191 Q HA 0.431 4.772 4.340 0.002 0.000 0.284 191 Q C -1.715 174.299 176.000 0.024 0.000 0.960 191 Q CA -1.218 54.610 55.803 0.043 0.000 0.809 191 Q CB 0.527 29.307 28.738 0.071 0.000 1.462 191 Q HN 0.532 nan 8.270 nan 0.000 0.392 192 N N 1.258 119.970 118.700 0.020 0.000 2.458 192 N HA 0.377 5.118 4.740 0.002 0.000 0.270 192 N C -0.880 174.610 175.510 -0.033 0.000 1.102 192 N CA 0.047 53.101 53.050 0.006 0.000 0.967 192 N CB 0.792 39.288 38.487 0.016 0.000 1.078 192 N HN 0.461 nan 8.380 nan 0.000 0.471 193 L N 0.570 121.772 121.223 -0.035 0.000 2.332 193 L HA 0.750 5.091 4.340 0.002 0.000 0.269 193 L C 0.782 177.648 176.870 -0.006 0.000 1.016 193 L CA -0.899 53.895 54.840 -0.076 0.000 0.809 193 L CB 1.927 43.970 42.059 -0.026 0.000 1.280 193 L HN 0.511 nan 8.230 nan 0.000 0.447 194 G N 0.771 109.564 108.800 -0.012 0.000 2.753 194 G HA2 0.545 4.506 3.960 0.002 0.000 0.295 194 G HA3 0.545 4.506 3.960 0.002 0.000 0.295 194 G C -2.062 172.836 174.900 -0.003 0.000 1.437 194 G CA -0.262 44.849 45.100 0.019 0.000 1.094 194 G HN 0.466 nan 8.290 nan 0.000 0.540 195 Y N 0.757 120.916 120.300 -0.235 0.000 2.576 195 Y HA 0.878 5.429 4.550 0.001 0.000 0.346 195 Y C -1.384 174.402 175.900 -0.190 0.000 1.018 195 Y CA -2.565 55.285 58.100 -0.417 0.000 1.050 195 Y CB 1.758 39.691 38.460 -0.878 0.000 1.280 195 Y HN 0.968 nan 8.280 nan 0.000 0.474 196 Y N 0.985 121.100 120.300 -0.308 0.000 2.544 196 Y HA 0.771 5.322 4.550 0.001 0.000 0.342 196 Y C -2.098 173.755 175.900 -0.079 0.000 1.062 196 Y CA -2.393 55.541 58.100 -0.276 0.000 1.023 196 Y CB 1.017 39.373 38.460 -0.173 0.000 1.308 196 Y HN 0.764 nan 8.280 nan 0.000 0.457 197 L N 3.628 124.986 121.223 0.224 0.000 2.357 197 L HA 0.811 5.152 4.340 0.002 0.000 0.273 197 L C -0.081 177.003 176.870 0.356 0.000 1.080 197 L CA -0.766 54.203 54.840 0.214 0.000 0.803 197 L CB 1.742 43.927 42.059 0.210 0.000 1.174 197 L HN 0.893 nan 8.230 nan 0.000 0.443 198 S N 0.343 116.198 115.700 0.258 0.000 2.546 198 S HA 0.984 5.455 4.470 0.002 0.000 0.274 198 S C -0.476 174.270 174.600 0.244 0.000 1.121 198 S CA -0.417 57.957 58.200 0.291 0.000 0.887 198 S CB 2.307 65.668 63.200 0.268 0.000 1.094 198 S HN 1.096 nan 8.310 nan 0.000 0.474 199 G N 0.668 109.684 108.800 0.360 0.000 2.328 199 G HA2 0.446 4.407 3.960 0.002 0.000 0.299 199 G HA3 0.446 4.407 3.960 0.002 0.000 0.299 199 G C -1.011 174.106 174.900 0.360 0.000 1.435 199 G CA -0.696 44.605 45.100 0.335 0.000 0.865 199 G HN 0.836 nan 8.290 nan 0.000 0.601 200 T N 1.040 115.752 114.554 0.263 0.000 2.919 200 T HA 0.551 4.902 4.350 0.002 0.000 0.302 200 T C 0.381 175.155 174.700 0.124 0.000 1.031 200 T CA 0.390 62.583 62.100 0.154 0.000 1.127 200 T CB 1.341 70.273 68.868 0.107 0.000 0.952 200 T HN 0.571 nan 8.240 nan 0.000 0.540 201 T N 0.731 115.277 114.554 -0.013 0.000 2.942 201 T HA 0.620 4.971 4.350 0.002 0.000 0.289 201 T C 0.589 175.244 174.700 -0.076 0.000 1.044 201 T CA -0.370 61.644 62.100 -0.144 0.000 1.023 201 T CB 1.453 70.177 68.868 -0.241 0.000 1.123 201 T HN 0.622 nan 8.240 nan 0.000 0.512 202 A N 1.318 124.082 122.820 -0.093 0.000 2.585 202 A HA 0.375 4.696 4.320 0.002 0.000 0.266 202 A C -0.010 177.544 177.584 -0.050 0.000 1.178 202 A CA -0.335 51.674 52.037 -0.047 0.000 0.966 202 A CB 0.212 19.201 19.000 -0.018 0.000 1.170 202 A HN 0.781 nan 8.150 nan 0.000 0.558 203 D N -2.151 118.204 120.400 -0.076 0.000 2.523 203 D HA 0.536 5.177 4.640 0.002 0.000 0.236 203 D C 0.795 177.057 176.300 -0.063 0.000 1.094 203 D CA 0.089 54.053 54.000 -0.060 0.000 0.942 203 D CB 1.472 42.236 40.800 -0.060 0.000 1.447 203 D HN -0.057 nan 8.370 nan 0.000 0.479 204 A N 0.746 123.538 122.820 -0.047 0.000 1.933 204 A HA 0.056 4.377 4.320 0.002 0.000 0.218 204 A C 1.918 179.470 177.584 -0.054 0.000 1.175 204 A CA 1.859 53.869 52.037 -0.045 0.000 0.628 204 A CB -1.155 17.826 19.000 -0.033 0.000 0.814 204 A HN 0.700 nan 8.150 nan 0.000 0.444 205 G N -1.267 107.498 108.800 -0.057 0.000 2.848 205 G HA2 -0.006 3.955 3.960 0.002 0.000 0.208 205 G HA3 -0.006 3.955 3.960 0.002 0.000 0.208 205 G C 0.548 175.394 174.900 -0.091 0.000 1.152 205 G CA 0.549 45.611 45.100 -0.063 0.000 0.789 205 G HN 0.759 nan 8.290 nan 0.000 0.531 206 N N -0.544 118.086 118.700 -0.116 0.000 2.693 206 N HA -0.284 4.457 4.740 0.002 0.000 0.249 206 N C 1.315 176.667 175.510 -0.264 0.000 1.119 206 N CA 0.557 53.503 53.050 -0.173 0.000 0.717 206 N CB -0.739 37.667 38.487 -0.134 0.000 1.071 206 N HN 0.495 nan 8.380 nan 0.000 0.555 207 S N -1.231 114.324 115.700 -0.242 0.000 2.578 207 S HA 0.309 4.780 4.470 0.002 0.000 0.228 207 S C 0.367 174.784 174.600 -0.306 0.000 1.022 207 S CA -0.430 57.611 58.200 -0.266 0.000 0.967 207 S CB 0.449 63.584 63.200 -0.108 0.000 0.914 207 S HN 0.301 nan 8.310 nan 0.000 0.515 208 I N 2.660 123.063 120.570 -0.277 0.000 2.328 208 I HA 0.412 4.583 4.170 0.002 0.000 0.287 208 I C -1.019 174.973 176.117 -0.209 0.000 1.012 208 I CA -0.816 60.395 61.300 -0.148 0.000 1.195 208 I CB 0.626 38.599 38.000 -0.044 0.000 1.350 208 I HN 0.038 nan 8.210 nan 0.000 0.464 209 F N 4.131 124.089 119.950 0.013 0.000 2.467 209 F HA 0.174 4.702 4.527 0.002 0.000 0.362 209 F C 1.419 177.229 175.800 0.016 0.000 1.090 209 F CA -0.097 57.910 58.000 0.013 0.000 1.202 209 F CB 0.533 39.538 39.000 0.008 0.000 1.113 209 F HN 0.401 nan 8.300 nan 0.000 0.541 210 T N 2.617 117.272 114.554 0.169 0.000 2.856 210 T HA -0.141 4.210 4.350 0.002 0.000 0.329 210 T C 0.237 175.003 174.700 0.109 0.000 1.094 210 T CA -0.134 62.031 62.100 0.108 0.000 1.112 210 T CB 0.063 68.980 68.868 0.082 0.000 1.009 210 T HN 0.599 nan 8.240 nan 0.000 0.550 211 N N 0.702 119.450 118.700 0.080 0.000 2.408 211 N HA 0.177 4.918 4.740 0.002 0.000 0.257 211 N C -0.943 174.602 175.510 0.059 0.000 1.064 211 N CA -0.317 52.776 53.050 0.072 0.000 0.952 211 N CB 0.476 39.003 38.487 0.067 0.000 1.093 211 N HN 0.406 nan 8.380 nan 0.000 0.490 212 T N 2.345 116.933 114.554 0.056 0.000 2.770 212 T HA 0.647 4.998 4.350 0.002 0.000 0.297 212 T C -0.638 174.091 174.700 0.049 0.000 0.997 212 T CA -0.396 61.733 62.100 0.049 0.000 0.949 212 T CB 1.081 69.975 68.868 0.044 0.000 0.941 212 T HN 0.644 nan 8.240 nan 0.000 0.457 213 A N 1.988 124.838 122.820 0.051 0.000 2.610 213 A HA 0.775 5.096 4.320 0.002 0.000 0.291 213 A C 0.753 178.380 177.584 0.071 0.000 1.086 213 A CA -0.526 51.548 52.037 0.062 0.000 0.677 213 A CB 1.148 20.187 19.000 0.065 0.000 1.278 213 A HN 0.547 nan 8.150 nan 0.000 0.414 214 S N -0.752 115.007 115.700 0.098 0.000 2.506 214 S HA 0.283 4.754 4.470 0.002 0.000 0.230 214 S C -0.050 174.673 174.600 0.205 0.000 1.066 214 S CA 0.377 58.647 58.200 0.118 0.000 0.940 214 S CB -0.184 63.074 63.200 0.096 0.000 0.818 214 S HN 0.837 nan 8.310 nan 0.000 0.518 215 F N 3.203 123.163 119.950 0.016 0.000 2.334 215 F HA 0.563 5.091 4.527 0.002 0.000 0.367 215 F C 0.316 176.125 175.800 0.014 0.000 1.115 215 F CA -0.915 57.093 58.000 0.014 0.000 1.116 215 F CB 0.485 39.494 39.000 0.014 0.000 1.230 215 F HN 0.108 nan 8.300 nan 0.000 0.484 216 S N 6.910 122.432 115.700 -0.298 0.000 3.368 216 S HA -0.117 4.354 4.470 0.002 0.000 0.470 216 S C -2.577 171.907 174.600 -0.193 0.000 0.774 216 S CA -0.361 57.616 58.200 -0.372 0.000 1.368 216 S CB -0.768 62.002 63.200 -0.717 0.000 0.978 216 S HN 0.560 nan 8.310 nan 0.000 0.717 217 P HA 0.240 nan 4.420 nan 0.000 0.263 217 P C 0.269 177.530 177.300 -0.064 0.000 1.345 217 P CA 0.365 63.437 63.100 -0.046 0.000 1.119 217 P CB -0.054 31.637 31.700 -0.016 0.000 1.363 218 A N 4.035 126.811 122.820 -0.073 0.000 3.132 218 A HA -0.123 4.198 4.320 0.002 0.000 0.288 218 A C 0.914 178.454 177.584 -0.072 0.000 1.959 218 A CA 0.172 52.155 52.037 -0.089 0.000 1.374 218 A CB -1.067 17.884 19.000 -0.083 0.000 0.918 218 A HN 0.608 nan 8.150 nan 0.000 0.594 219 Q N 0.613 120.372 119.800 -0.068 0.000 2.349 219 Q HA 0.312 4.653 4.340 0.002 0.000 0.287 219 Q C 1.231 177.189 176.000 -0.069 0.000 1.044 219 Q CA 1.299 57.071 55.803 -0.051 0.000 0.918 219 Q CB 0.202 28.913 28.738 -0.045 0.000 1.242 219 Q HN 1.300 nan 8.270 nan 0.000 0.405 220 G N 1.917 110.691 108.800 -0.043 0.000 2.391 220 G HA2 -0.198 3.763 3.960 0.002 0.000 0.204 220 G HA3 -0.198 3.763 3.960 0.002 0.000 0.204 220 G C -0.252 174.639 174.900 -0.015 0.000 1.012 220 G CA -0.036 45.034 45.100 -0.049 0.000 0.651 220 G HN 0.608 nan 8.290 nan 0.000 0.494 221 V N 0.444 120.361 119.914 0.005 0.000 3.406 221 V HA 1.003 5.124 4.120 0.002 0.000 0.305 221 V C 0.921 177.098 176.094 0.139 0.000 1.136 221 V CA 0.103 62.472 62.300 0.116 0.000 1.011 221 V CB 1.284 33.225 31.823 0.196 0.000 1.221 221 V HN 1.550 nan 8.190 nan 0.000 0.454 222 G N -1.125 107.794 108.800 0.198 0.000 2.523 222 G HA2 0.531 4.492 3.960 0.002 0.000 0.291 222 G HA3 0.531 4.492 3.960 0.002 0.000 0.291 222 G C -1.998 172.983 174.900 0.134 0.000 1.450 222 G CA -0.494 44.693 45.100 0.145 0.000 0.790 222 G HN 0.532 nan 8.290 nan 0.000 0.496 223 V N 0.602 120.581 119.914 0.110 0.000 2.394 223 V HA 0.623 4.744 4.120 0.002 0.000 0.282 223 V C 0.150 176.347 176.094 0.173 0.000 1.031 223 V CA -0.458 61.874 62.300 0.054 0.000 0.881 223 V CB 1.241 33.062 31.823 -0.005 0.000 0.982 223 V HN 0.834 nan 8.190 nan 0.000 0.451 224 Q N 4.488 124.355 119.800 0.112 0.000 2.340 224 Q HA 0.661 5.002 4.340 0.002 0.000 0.268 224 Q C -1.671 174.399 176.000 0.116 0.000 1.031 224 Q CA -0.681 55.210 55.803 0.147 0.000 0.804 224 Q CB 1.883 30.671 28.738 0.083 0.000 1.286 224 Q HN 0.737 nan 8.270 nan 0.000 0.448 225 L N 2.523 123.843 121.223 0.162 0.000 2.309 225 L HA 0.605 4.947 4.340 0.002 0.000 0.282 225 L C 0.001 176.925 176.870 0.090 0.000 1.036 225 L CA -0.719 54.183 54.840 0.102 0.000 0.806 225 L CB 1.817 43.935 42.059 0.098 0.000 1.220 225 L HN 0.634 nan 8.230 nan 0.000 0.429 226 T N 2.392 116.984 114.554 0.063 0.000 2.893 226 T HA 0.549 4.900 4.350 0.002 0.000 0.291 226 T C -0.768 173.965 174.700 0.055 0.000 1.028 226 T CA -0.825 61.308 62.100 0.055 0.000 0.995 226 T CB 1.179 70.072 68.868 0.040 0.000 1.051 226 T HN 0.753 nan 8.240 nan 0.000 0.470 227 R N 3.192 123.727 120.500 0.059 0.000 2.310 227 R HA 0.465 4.806 4.340 0.002 0.000 0.316 227 R C -0.432 175.894 176.300 0.044 0.000 1.004 227 R CA -0.788 55.349 56.100 0.062 0.000 0.900 227 R CB -0.033 30.326 30.300 0.098 0.000 1.152 227 R HN 0.688 nan 8.270 nan 0.000 0.513 228 N N 2.243 120.963 118.700 0.033 0.000 2.727 228 N HA -0.203 4.538 4.740 0.002 0.000 0.251 228 N C 0.738 176.261 175.510 0.023 0.000 1.040 228 N CA 1.489 54.554 53.050 0.026 0.000 0.712 228 N CB -0.853 37.649 38.487 0.025 0.000 0.912 228 N HN 1.167 nan 8.380 nan 0.000 0.545 229 G N -1.695 107.119 108.800 0.023 0.000 2.212 229 G HA2 -0.345 3.616 3.960 0.002 0.000 0.266 229 G HA3 -0.345 3.616 3.960 0.002 0.000 0.266 229 G C 0.262 175.174 174.900 0.020 0.000 0.978 229 G CA 0.975 46.087 45.100 0.019 0.000 0.632 229 G HN 0.518 nan 8.290 nan 0.000 0.537 230 T N 1.743 116.311 114.554 0.024 0.000 2.767 230 T HA 0.595 4.946 4.350 0.002 0.000 0.288 230 T C 0.885 175.601 174.700 0.027 0.000 0.963 230 T CA -0.360 61.753 62.100 0.021 0.000 1.019 230 T CB 1.397 70.278 68.868 0.020 0.000 0.923 230 T HN 0.319 nan 8.240 nan 0.000 0.468 231 I N 3.430 124.012 120.570 0.020 0.000 2.634 231 I HA 0.235 4.406 4.170 0.002 0.000 0.284 231 I C 0.226 176.356 176.117 0.023 0.000 1.124 231 I CA -0.147 61.168 61.300 0.025 0.000 1.417 231 I CB 0.615 38.623 38.000 0.013 0.000 1.396 231 I HN 0.482 nan 8.210 nan 0.000 0.571 232 I N 7.540 128.136 120.570 0.044 0.000 2.460 232 I HA 0.268 4.439 4.170 0.002 0.000 0.277 232 I C -2.134 174.016 176.117 0.055 0.000 1.057 232 I CA -1.807 59.518 61.300 0.042 0.000 1.179 232 I CB 0.735 38.781 38.000 0.077 0.000 1.329 232 I HN 0.294 nan 8.210 nan 0.000 0.478 233 P HA 0.176 nan 4.420 nan 0.000 0.274 233 P C -0.158 177.151 177.300 0.014 0.000 1.256 233 P CA -0.349 62.732 63.100 -0.032 0.000 0.795 233 P CB 0.930 32.593 31.700 -0.061 0.000 1.038 234 A N 1.313 124.125 122.820 -0.015 0.000 2.483 234 A HA 0.100 4.421 4.320 0.002 0.000 0.238 234 A C 0.454 178.042 177.584 0.005 0.000 1.070 234 A CA 0.056 52.151 52.037 0.097 0.000 0.770 234 A CB -1.454 17.578 19.000 0.054 0.000 1.008 234 A HN 0.726 nan 8.150 nan 0.000 0.497 235 N N -0.339 118.364 118.700 0.005 0.000 2.727 235 N HA -0.216 4.525 4.740 0.002 0.000 0.251 235 N C -0.679 174.710 175.510 -0.201 0.000 1.040 235 N CA 1.181 54.087 53.050 -0.240 0.000 0.712 235 N CB -1.199 37.137 38.487 -0.251 0.000 0.912 235 N HN 0.774 nan 8.380 nan 0.000 0.545 236 N N 0.048 118.680 118.700 -0.112 0.000 2.727 236 N HA 0.168 4.909 4.740 0.002 0.000 0.252 236 N C -1.250 174.190 175.510 -0.116 0.000 1.283 236 N CA -0.394 52.591 53.050 -0.108 0.000 0.782 236 N CB 0.843 39.280 38.487 -0.083 0.000 1.199 236 N HN 0.145 nan 8.380 nan 0.000 0.520 237 T N 0.978 115.477 114.554 -0.092 0.000 2.849 237 T HA 0.017 4.368 4.350 0.002 0.000 0.289 237 T C 0.200 174.789 174.700 -0.185 0.000 1.010 237 T CA 0.144 62.191 62.100 -0.088 0.000 1.161 237 T CB 0.365 69.230 68.868 -0.006 0.000 0.989 237 T HN 0.120 nan 8.240 nan 0.000 0.523 238 V N 4.222 123.916 119.914 -0.366 0.000 2.347 238 V HA 0.210 4.331 4.120 0.002 0.000 0.280 238 V C 0.427 176.456 176.094 -0.110 0.000 1.021 238 V CA -0.759 61.366 62.300 -0.292 0.000 0.847 238 V CB 1.586 33.114 31.823 -0.491 0.000 0.990 238 V HN 0.994 nan 8.190 nan 0.000 0.444 239 S N 5.671 121.354 115.700 -0.029 0.000 2.498 239 S HA 0.242 4.713 4.470 0.002 0.000 0.281 239 S C 0.879 175.518 174.600 0.065 0.000 1.265 239 S CA -0.290 57.921 58.200 0.019 0.000 1.071 239 S CB 0.514 63.721 63.200 0.011 0.000 0.894 239 S HN 0.645 nan 8.310 nan 0.000 0.491 240 L N 3.200 124.479 121.223 0.093 0.000 2.592 240 L HA 0.192 4.533 4.340 0.002 0.000 0.227 240 L C 1.533 178.437 176.870 0.058 0.000 1.127 240 L CA 0.368 55.268 54.840 0.100 0.000 0.884 240 L CB -0.879 41.251 42.059 0.118 0.000 1.065 240 L HN 1.063 nan 8.230 nan 0.000 0.457 241 G N 0.721 109.546 108.800 0.043 0.000 2.588 241 G HA2 -0.279 3.682 3.960 0.002 0.000 0.273 241 G HA3 -0.279 3.682 3.960 0.002 0.000 0.273 241 G C -0.078 174.838 174.900 0.027 0.000 1.211 241 G CA -0.040 45.078 45.100 0.031 0.000 0.958 241 G HN 0.615 nan 8.290 nan 0.000 0.543 242 A N -1.058 121.778 122.820 0.027 0.000 2.402 242 A HA 0.743 5.064 4.320 0.002 0.000 0.291 242 A C -0.420 177.180 177.584 0.027 0.000 1.051 242 A CA 0.308 52.359 52.037 0.024 0.000 0.716 242 A CB 1.883 20.897 19.000 0.024 0.000 1.223 242 A HN 1.744 nan 8.150 nan 0.000 0.425 243 V N 2.395 122.323 119.914 0.024 0.000 2.567 243 V HA 0.714 4.835 4.120 0.002 0.000 0.289 243 V C 1.033 177.150 176.094 0.038 0.000 1.049 243 V CA 0.707 63.026 62.300 0.031 0.000 0.969 243 V CB 1.230 33.066 31.823 0.021 0.000 0.995 243 V HN 1.174 nan 8.190 nan 0.000 0.471 244 G N 1.764 110.593 108.800 0.049 0.000 3.302 244 G HA2 0.344 4.305 3.960 0.002 0.000 0.170 244 G HA3 0.344 4.305 3.960 0.002 0.000 0.170 244 G C 1.012 175.960 174.900 0.079 0.000 1.119 244 G CA 0.525 45.657 45.100 0.054 0.000 0.826 244 G HN 0.681 nan 8.290 nan 0.000 0.646 245 T N -1.537 113.051 114.554 0.057 0.000 3.035 245 T HA 0.109 4.460 4.350 0.002 0.000 0.268 245 T C 0.872 175.584 174.700 0.021 0.000 1.109 245 T CA 1.161 63.288 62.100 0.045 0.000 1.119 245 T CB -0.116 68.757 68.868 0.009 0.000 0.900 245 T HN 0.178 nan 8.240 nan 0.000 0.503 246 S N 2.146 117.864 115.700 0.030 0.000 2.423 246 S HA 0.698 5.169 4.470 0.002 0.000 0.317 246 S C 0.255 174.884 174.600 0.048 0.000 1.065 246 S CA -0.844 57.366 58.200 0.016 0.000 1.111 246 S CB 0.794 63.999 63.200 0.009 0.000 0.968 246 S HN 0.730 nan 8.310 nan 0.000 0.474 247 A N 3.826 126.684 122.820 0.065 0.000 2.573 247 A HA 0.247 4.568 4.320 0.002 0.000 0.250 247 A C 0.325 177.941 177.584 0.053 0.000 1.049 247 A CA -0.098 51.998 52.037 0.099 0.000 0.767 247 A CB -0.258 18.816 19.000 0.124 0.000 0.965 247 A HN 0.629 nan 8.150 nan 0.000 0.514 248 V N 3.412 123.354 119.914 0.047 0.000 2.546 248 V HA 0.344 4.465 4.120 0.002 0.000 0.284 248 V C 0.955 177.061 176.094 0.020 0.000 1.050 248 V CA -0.153 62.165 62.300 0.030 0.000 0.981 248 V CB 1.501 33.342 31.823 0.031 0.000 0.990 248 V HN 0.943 nan 8.190 nan 0.000 0.474 249 S N 3.490 119.197 115.700 0.011 0.000 2.525 249 S HA 0.432 4.903 4.470 0.002 0.000 0.278 249 S C 0.932 175.522 174.600 -0.015 0.000 1.234 249 S CA -0.748 57.452 58.200 -0.000 0.000 1.058 249 S CB 0.690 63.891 63.200 0.002 0.000 0.983 249 S HN 0.590 nan 8.310 nan 0.000 0.495 250 L N 4.010 125.202 121.223 -0.051 0.000 2.376 250 L HA 0.186 4.527 4.340 0.002 0.000 0.219 250 L C 1.646 178.504 176.870 -0.021 0.000 1.133 250 L CA 0.445 55.228 54.840 -0.095 0.000 0.816 250 L CB -1.151 40.746 42.059 -0.271 0.000 0.933 250 L HN 1.005 nan 8.230 nan 0.000 0.449 251 G N 1.613 110.407 108.800 -0.010 0.000 2.353 251 G HA2 -0.253 3.708 3.960 0.002 0.000 0.294 251 G HA3 -0.253 3.708 3.960 0.002 0.000 0.294 251 G C -0.249 174.661 174.900 0.017 0.000 1.077 251 G CA -0.122 44.983 45.100 0.009 0.000 1.098 251 G HN 0.231 nan 8.290 nan 0.000 0.511 252 L N -0.021 121.206 121.223 0.007 0.000 2.334 252 L HA 0.820 5.161 4.340 0.002 0.000 0.275 252 L C 0.426 177.303 176.870 0.011 0.000 1.036 252 L CA -0.825 54.025 54.840 0.016 0.000 0.807 252 L CB 2.152 44.215 42.059 0.007 0.000 1.231 252 L HN 0.181 nan 8.230 nan 0.000 0.438 253 T N 1.111 115.675 114.554 0.016 0.000 2.928 253 T HA 0.541 4.892 4.350 0.002 0.000 0.296 253 T C -0.331 174.370 174.700 0.001 0.000 1.000 253 T CA -0.543 61.562 62.100 0.008 0.000 0.989 253 T CB 1.793 70.669 68.868 0.014 0.000 1.005 253 T HN 0.660 nan 8.240 nan 0.000 0.442 254 A N 4.138 126.946 122.820 -0.021 0.000 2.354 254 A HA 0.552 4.873 4.320 0.002 0.000 0.281 254 A C 0.167 177.710 177.584 -0.068 0.000 1.174 254 A CA -0.449 51.555 52.037 -0.056 0.000 0.828 254 A CB -0.110 18.833 19.000 -0.094 0.000 1.099 254 A HN 0.883 nan 8.150 nan 0.000 0.516 255 N N 1.169 119.837 118.700 -0.054 0.000 2.272 255 N HA 0.434 5.175 4.740 0.002 0.000 0.305 255 N C -1.655 173.836 175.510 -0.030 0.000 1.103 255 N CA -0.477 52.564 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 0.625 nan 8.380 nan 0.000 0.486 256 Y N 0.973 121.291 120.300 0.030 0.000 2.304 256 Y HA 0.474 5.025 4.550 0.002 0.000 0.328 256 Y C 0.461 176.404 175.900 0.071 0.000 1.123 256 Y CA -0.270 57.875 58.100 0.076 0.000 1.218 256 Y CB 1.161 39.668 38.460 0.080 0.000 1.207 256 Y HN 0.495 nan 8.280 nan 0.000 0.495 257 A N 4.002 126.977 122.820 0.258 0.000 2.498 257 A HA 0.813 5.134 4.320 0.002 0.000 0.298 257 A C -0.901 176.800 177.584 0.195 0.000 1.075 257 A CA -1.151 50.990 52.037 0.174 0.000 0.714 257 A CB 1.402 20.463 19.000 0.103 0.000 1.299 257 A HN 0.829 nan 8.150 nan 0.000 0.407 258 R N 0.052 120.643 120.500 0.152 0.000 2.486 258 R HA 0.558 4.899 4.340 0.002 0.000 0.286 258 R C 0.887 177.227 176.300 0.067 0.000 0.999 258 R CA 0.193 56.366 56.100 0.122 0.000 0.993 258 R CB 1.457 31.826 30.300 0.114 0.000 1.084 258 R HN 0.920 nan 8.270 nan 0.000 0.487 259 T N -1.444 113.138 114.554 0.047 0.000 3.395 259 T HA 0.207 4.558 4.350 0.002 0.000 0.230 259 T C 1.075 175.782 174.700 0.012 0.000 0.958 259 T CA 0.105 62.219 62.100 0.022 0.000 1.377 259 T CB -0.285 68.594 68.868 0.018 0.000 1.124 259 T HN 0.542 nan 8.240 nan 0.000 0.425 260 G N 0.021 108.824 108.800 0.005 0.000 2.462 260 G HA2 0.500 4.461 3.960 0.002 0.000 0.319 260 G HA3 0.500 4.461 3.960 0.002 0.000 0.319 260 G C 0.319 175.217 174.900 -0.004 0.000 1.171 260 G CA -0.576 44.523 45.100 -0.002 0.000 0.920 260 G HN 0.670 nan 8.290 nan 0.000 0.499 261 G N -0.823 107.974 108.800 -0.006 0.000 3.213 261 G HA2 0.416 4.377 3.960 0.002 0.000 0.263 261 G HA3 0.416 4.377 3.960 0.002 0.000 0.263 261 G C 0.181 175.071 174.900 -0.017 0.000 0.829 261 G CA 0.010 45.106 45.100 -0.007 0.000 1.983 261 G HN 0.577 nan 8.290 nan 0.000 0.616 262 Q N 1.045 120.827 119.800 -0.029 0.000 3.551 262 Q HA 0.033 4.374 4.340 0.002 0.000 0.188 262 Q C -0.268 175.688 176.000 -0.074 0.000 0.665 262 Q CA -0.404 55.372 55.803 -0.044 0.000 0.956 262 Q CB -0.339 28.376 28.738 -0.037 0.000 1.544 262 Q HN 0.164 nan 8.270 nan 0.000 0.373 263 V N 1.310 121.163 119.914 -0.101 0.000 2.814 263 V HA 0.294 4.415 4.120 0.002 0.000 0.307 263 V C 0.383 176.364 176.094 -0.188 0.000 1.089 263 V CA 1.025 63.208 62.300 -0.195 0.000 1.212 263 V CB 0.914 32.553 31.823 -0.306 0.000 0.912 263 V HN 0.607 nan 8.190 nan 0.000 0.497 264 T N 2.877 117.307 114.554 -0.207 0.000 2.956 264 T HA 0.618 4.969 4.350 0.002 0.000 0.312 264 T C -0.014 174.584 174.700 -0.171 0.000 1.151 264 T CA 0.066 62.070 62.100 -0.161 0.000 1.024 264 T CB 1.672 70.472 68.868 -0.113 0.000 1.140 264 T HN 1.116 nan 8.240 nan 0.000 0.473 265 A N 1.425 124.158 122.820 -0.144 0.000 2.615 265 A HA 0.541 4.862 4.320 0.002 0.000 0.230 265 A C 1.070 178.569 177.584 -0.141 0.000 1.062 265 A CA 1.041 52.999 52.037 -0.132 0.000 0.758 265 A CB -0.741 18.196 19.000 -0.106 0.000 0.995 265 A HN 1.903 nan 8.150 nan 0.000 0.511 266 G N 0.785 109.506 108.800 -0.132 0.000 2.359 266 G HA2 0.089 4.051 3.960 0.002 0.000 0.303 266 G HA3 0.089 4.051 3.960 0.002 0.000 0.303 266 G C -0.900 173.957 174.900 -0.071 0.000 1.293 266 G CA -0.423 44.586 45.100 -0.150 0.000 0.964 266 G HN 0.982 nan 8.290 nan 0.000 0.531 267 N N -1.144 117.526 118.700 -0.051 0.000 2.509 267 N HA 0.529 5.270 4.740 0.002 0.000 0.287 267 N C -0.861 174.688 175.510 0.065 0.000 1.121 267 N CA -0.502 52.570 53.050 0.038 0.000 0.977 267 N CB 2.371 40.903 38.487 0.076 0.000 1.167 267 N HN 0.315 nan 8.380 nan 0.000 0.476 268 V N 2.173 122.162 119.914 0.125 0.000 2.380 268 V HA 0.253 4.374 4.120 0.002 0.000 0.286 268 V C -0.556 175.607 176.094 0.116 0.000 1.015 268 V CA -0.492 61.900 62.300 0.154 0.000 0.834 268 V CB 1.122 33.136 31.823 0.319 0.000 1.009 268 V HN 0.665 nan 8.190 nan 0.000 0.428 269 Q N 1.978 121.824 119.800 0.077 0.000 2.394 269 Q HA 0.784 5.125 4.340 0.002 0.000 0.273 269 Q C -0.817 175.203 176.000 0.034 0.000 1.089 269 Q CA -0.357 55.474 55.803 0.048 0.000 0.812 269 Q CB 2.726 31.494 28.738 0.050 0.000 1.353 269 Q HN 0.682 nan 8.270 nan 0.000 0.438 270 S N 1.300 117.004 115.700 0.007 0.000 2.588 270 S HA 0.762 5.233 4.470 0.002 0.000 0.275 270 S C -1.578 173.001 174.600 -0.036 0.000 1.130 270 S CA -0.675 57.524 58.200 -0.002 0.000 0.855 270 S CB 0.946 64.144 63.200 -0.004 0.000 1.116 270 S HN 0.533 nan 8.310 nan 0.000 0.472 271 I N 1.609 122.151 120.570 -0.046 0.000 2.439 271 I HA 0.625 4.796 4.170 0.002 0.000 0.285 271 I C -1.379 174.650 176.117 -0.148 0.000 1.021 271 I CA -0.824 60.434 61.300 -0.071 0.000 1.091 271 I CB 1.360 39.344 38.000 -0.026 0.000 1.242 271 I HN 0.301 nan 8.210 nan 0.000 0.439 272 I N 4.504 124.946 120.570 -0.213 0.000 2.509 272 I HA 0.566 4.737 4.170 0.002 0.000 0.293 272 I C 0.609 176.619 176.117 -0.179 0.000 1.020 272 I CA -0.624 60.472 61.300 -0.339 0.000 1.088 272 I CB 1.849 39.513 38.000 -0.559 0.000 1.267 272 I HN 0.780 nan 8.210 nan 0.000 0.430 273 G N 5.123 113.848 108.800 -0.125 0.000 2.322 273 G HA2 0.550 4.511 3.960 0.002 0.000 0.309 273 G HA3 0.550 4.511 3.960 0.002 0.000 0.309 273 G C -0.671 174.203 174.900 -0.043 0.000 1.121 273 G CA -0.280 44.793 45.100 -0.045 0.000 0.886 273 G HN 0.327 nan 8.290 nan 0.000 0.447 274 V N 2.184 122.080 119.914 -0.030 0.000 2.370 274 V HA 0.480 4.601 4.120 0.002 0.000 0.283 274 V C 0.162 176.210 176.094 -0.076 0.000 1.023 274 V CA -0.602 61.667 62.300 -0.051 0.000 0.857 274 V CB 1.348 33.158 31.823 -0.020 0.000 0.985 274 V HN 0.698 nan 8.190 nan 0.000 0.443 275 T N 5.692 120.069 114.554 -0.296 0.000 2.791 275 T HA 0.573 4.924 4.350 0.002 0.000 0.288 275 T C -0.549 173.929 174.700 -0.370 0.000 0.999 275 T CA -0.103 61.791 62.100 -0.344 0.000 0.952 275 T CB 0.382 68.800 68.868 -0.749 0.000 0.938 275 T HN 0.301 nan 8.240 nan 0.000 0.444 276 F N 2.581 122.461 119.950 -0.117 0.000 2.420 276 F HA 0.418 4.946 4.527 0.002 0.000 0.352 276 F C 0.396 176.147 175.800 -0.082 0.000 1.108 276 F CA -0.844 57.099 58.000 -0.095 0.000 1.162 276 F CB 0.846 39.783 39.000 -0.105 0.000 1.118 276 F HN 0.198 nan 8.300 nan 0.000 0.510 277 V N 4.812 124.723 119.914 -0.004 0.000 2.394 277 V HA 0.261 4.382 4.120 0.002 0.000 0.282 277 V C -0.520 175.529 176.094 -0.075 0.000 1.031 277 V CA -1.053 61.281 62.300 0.055 0.000 0.881 277 V CB 0.376 32.247 31.823 0.079 0.000 0.982 277 V HN 0.449 nan 8.190 nan 0.000 0.451 278 Y N 2.522 122.871 120.300 0.081 0.000 2.320 278 Y HA 0.443 4.994 4.550 0.002 0.000 0.324 278 Y C 0.582 176.514 175.900 0.054 0.000 1.190 278 Y CA -0.232 57.907 58.100 0.064 0.000 1.215 278 Y CB 0.989 39.475 38.460 0.043 0.000 1.221 278 Y HN 0.631 nan 8.280 nan 0.000 0.486 279 Q N 0.000 119.891 119.800 0.151 0.000 2.315 279 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 279 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 279 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481