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 1klf_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 LRQTNNYNSD 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 0.000 175.735 175.800 -0.109 0.000 0.967 1 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 2 A N 3.776 126.009 122.820 -0.978 0.000 2.587 2 A HA 0.904 5.225 4.320 0.002 0.000 0.293 2 A C -1.575 175.509 177.584 -0.834 0.000 1.087 2 A CA -0.615 51.074 52.037 -0.581 0.000 0.692 2 A CB 1.453 20.297 19.000 -0.260 0.000 1.291 2 A HN 0.971 nan 8.150 nan 0.000 0.407 3 c N 0.361 118.786 118.600 -0.293 0.000 2.971 3 c HA 0.915 5.486 4.570 0.002 0.000 0.310 3 c C -0.381 173.805 174.090 0.160 0.000 1.285 3 c CA -0.731 55.519 56.329 -0.133 0.000 1.593 3 c CB 1.930 44.450 42.510 0.018 0.000 2.076 3 c HN 1.053 nan 8.230 nan 0.000 0.472 4 K N -0.319 120.201 120.400 0.200 0.000 2.512 4 K HA 0.716 5.037 4.320 0.002 0.000 0.263 4 K C -1.269 175.485 176.600 0.258 0.000 0.966 4 K CA -0.220 56.210 56.287 0.238 0.000 0.851 4 K CB 1.731 34.328 32.500 0.162 0.000 1.395 4 K HN 0.485 nan 8.250 nan 0.000 0.440 5 T N 0.498 115.203 114.554 0.252 0.000 2.829 5 T HA 0.383 4.734 4.350 0.002 0.000 0.282 5 T C 1.132 175.956 174.700 0.207 0.000 0.990 5 T CA -0.023 62.210 62.100 0.221 0.000 1.028 5 T CB 1.266 70.279 68.868 0.241 0.000 0.951 5 T HN 0.673 nan 8.240 nan 0.000 0.460 6 A N 4.177 127.142 122.820 0.241 0.000 2.032 6 A HA -0.123 4.198 4.320 0.002 0.000 0.221 6 A C 2.202 179.865 177.584 0.132 0.000 1.165 6 A CA 1.639 53.796 52.037 0.201 0.000 0.645 6 A CB -0.514 18.640 19.000 0.256 0.000 0.807 6 A HN 0.752 nan 8.150 nan 0.000 0.453 7 N N -1.484 117.305 118.700 0.149 0.000 2.216 7 N HA 0.069 4.810 4.740 0.002 0.000 0.183 7 N C 1.300 176.878 175.510 0.113 0.000 1.017 7 N CA 1.884 55.016 53.050 0.138 0.000 0.861 7 N CB 0.184 38.792 38.487 0.201 0.000 0.986 7 N HN 0.535 nan 8.380 nan 0.000 0.428 8 G N -2.103 106.770 108.800 0.122 0.000 4.003 8 G HA2 -0.132 3.829 3.960 0.002 0.000 0.204 8 G HA3 -0.132 3.829 3.960 0.002 0.000 0.204 8 G C -0.105 174.860 174.900 0.108 0.000 1.077 8 G CA 0.056 45.213 45.100 0.095 0.000 0.872 8 G HN 0.257 nan 8.290 nan 0.000 0.350 9 T N 2.104 116.738 114.554 0.134 0.000 2.946 9 T HA 0.505 4.856 4.350 0.002 0.000 0.311 9 T C 0.385 175.179 174.700 0.157 0.000 1.063 9 T CA 1.057 63.236 62.100 0.131 0.000 1.139 9 T CB 1.370 70.322 68.868 0.140 0.000 0.994 9 T HN 1.250 nan 8.240 nan 0.000 0.547 10 A N 2.668 125.555 122.820 0.112 0.000 2.423 10 A HA 0.826 5.147 4.320 0.002 0.000 0.304 10 A C -0.798 176.819 177.584 0.056 0.000 1.104 10 A CA -0.874 51.234 52.037 0.118 0.000 0.757 10 A CB 1.196 20.247 19.000 0.085 0.000 1.313 10 A HN 0.806 nan 8.150 nan 0.000 0.423 11 I N 2.479 123.093 120.570 0.074 0.000 2.439 11 I HA 0.358 4.529 4.170 0.002 0.000 0.285 11 I C -2.224 173.924 176.117 0.052 0.000 1.021 11 I CA -1.938 59.342 61.300 -0.034 0.000 1.091 11 I CB 2.407 40.344 38.000 -0.105 0.000 1.242 11 I HN 0.531 nan 8.210 nan 0.000 0.439 12 P HA 0.251 nan 4.420 nan 0.000 0.279 12 P C -0.016 177.250 177.300 -0.056 0.000 1.282 12 P CA -0.411 62.670 63.100 -0.031 0.000 0.788 12 P CB 1.116 32.775 31.700 -0.068 0.000 1.139 13 I N -0.083 120.475 120.570 -0.020 0.000 2.826 13 I HA -0.009 4.162 4.170 0.002 0.000 0.295 13 I C 1.725 177.619 176.117 -0.372 0.000 1.213 13 I CA 1.902 63.180 61.300 -0.037 0.000 1.436 13 I CB -0.846 37.170 38.000 0.027 0.000 1.348 13 I HN 0.837 nan 8.210 nan 0.000 0.570 14 G N 3.568 111.851 108.800 -0.862 0.000 2.195 14 G HA2 0.005 3.966 3.960 0.002 0.000 0.224 14 G HA3 0.005 3.966 3.960 0.002 0.000 0.224 14 G C 0.540 174.735 174.900 -1.176 0.000 0.990 14 G CA -0.194 43.898 45.100 -1.680 0.000 0.639 14 G HN 1.615 nan 8.290 nan 0.000 0.514 15 G N -1.443 106.731 108.800 -1.043 0.000 2.710 15 G HA2 0.538 4.499 3.960 0.002 0.000 0.668 15 G HA3 0.538 4.499 3.960 0.002 0.000 0.668 15 G C 0.872 175.263 174.900 -0.849 0.000 1.320 15 G CA 0.755 45.061 45.100 -1.324 0.000 0.860 15 G HN 2.666 nan 8.290 nan 0.000 0.538 16 G N -1.863 106.488 108.800 -0.748 0.000 2.373 16 G HA2 0.735 4.696 3.960 0.002 0.000 0.250 16 G HA3 0.735 4.696 3.960 0.002 0.000 0.250 16 G C -0.238 174.382 174.900 -0.466 0.000 1.304 16 G CA 1.043 45.859 45.100 -0.472 0.000 0.948 16 G HN 2.902 nan 8.290 nan 0.000 0.474 17 S N -1.142 114.334 115.700 -0.373 0.000 2.579 17 S HA 1.019 5.490 4.470 0.002 0.000 0.272 17 S C -0.485 173.929 174.600 -0.310 0.000 1.141 17 S CA 0.555 58.523 58.200 -0.387 0.000 0.843 17 S CB 1.683 64.733 63.200 -0.251 0.000 1.122 17 S HN 2.604 nan 8.310 nan 0.000 0.468 18 A N 1.469 124.102 122.820 -0.311 0.000 2.606 18 A HA 0.802 5.123 4.320 0.002 0.000 0.293 18 A C -1.439 176.154 177.584 0.016 0.000 1.082 18 A CA -0.942 51.031 52.037 -0.107 0.000 0.685 18 A CB 1.108 20.085 19.000 -0.037 0.000 1.284 18 A HN 0.720 nan 8.150 nan 0.000 0.408 19 N N -0.204 118.494 118.700 -0.003 0.000 2.518 19 N HA 0.550 5.291 4.740 0.002 0.000 0.283 19 N C -1.018 174.355 175.510 -0.228 0.000 1.119 19 N CA -0.152 52.815 53.050 -0.139 0.000 0.983 19 N CB 1.627 39.878 38.487 -0.393 0.000 1.139 19 N HN 0.362 nan 8.380 nan 0.000 0.465 20 V N 3.261 123.042 119.914 -0.222 0.000 2.409 20 V HA 0.292 4.413 4.120 0.002 0.000 0.290 20 V C -1.044 174.914 176.094 -0.228 0.000 1.017 20 V CA -0.749 61.465 62.300 -0.143 0.000 0.841 20 V CB 0.112 31.971 31.823 0.061 0.000 1.003 20 V HN 0.496 nan 8.190 nan 0.000 0.426 21 Y N 4.232 124.619 120.300 0.144 0.000 2.383 21 Y HA 0.562 5.113 4.550 0.002 0.000 0.344 21 Y C 0.397 176.347 175.900 0.083 0.000 0.986 21 Y CA -0.874 57.298 58.100 0.121 0.000 1.175 21 Y CB 1.469 39.975 38.460 0.075 0.000 1.152 21 Y HN 0.538 nan 8.280 nan 0.000 0.511 22 V N 0.993 121.024 119.914 0.195 0.000 2.555 22 V HA 0.528 4.649 4.120 0.002 0.000 0.302 22 V C -0.664 175.484 176.094 0.089 0.000 1.038 22 V CA -1.192 61.172 62.300 0.107 0.000 0.887 22 V CB 1.766 33.614 31.823 0.042 0.000 0.991 22 V HN 0.723 nan 8.190 nan 0.000 0.434 23 N N 4.995 123.734 118.700 0.064 0.000 2.419 23 N HA 0.564 5.305 4.740 0.002 0.000 0.264 23 N C -0.833 174.691 175.510 0.024 0.000 1.031 23 N CA -0.260 52.819 53.050 0.048 0.000 0.951 23 N CB 2.231 40.743 38.487 0.042 0.000 1.101 23 N HN 0.642 nan 8.380 nan 0.000 0.488 24 L N 0.954 122.190 121.223 0.021 0.000 2.334 24 L HA 0.555 4.896 4.340 0.002 0.000 0.270 24 L C 0.765 177.644 176.870 0.014 0.000 1.018 24 L CA -1.228 53.614 54.840 0.002 0.000 0.811 24 L CB 1.003 43.056 42.059 -0.009 0.000 1.271 24 L HN 0.423 nan 8.230 nan 0.000 0.443 25 A N 1.706 124.532 122.820 0.010 0.000 2.566 25 A HA 0.162 4.483 4.320 0.002 0.000 0.245 25 A C -1.688 175.918 177.584 0.038 0.000 1.056 25 A CA -0.622 51.429 52.037 0.023 0.000 0.757 25 A CB -0.442 18.573 19.000 0.026 0.000 0.979 25 A HN 0.637 nan 8.150 nan 0.000 0.508 26 P HA -0.016 nan 4.420 nan 0.000 0.220 26 P C -0.161 177.170 177.300 0.052 0.000 1.148 26 P CA 0.969 64.094 63.100 0.043 0.000 0.803 26 P CB 0.112 31.833 31.700 0.035 0.000 0.782 27 V N -0.715 119.229 119.914 0.051 0.000 2.760 27 V HA 0.391 4.512 4.120 0.002 0.000 0.309 27 V C -0.526 175.605 176.094 0.062 0.000 1.077 27 V CA -0.734 61.599 62.300 0.053 0.000 0.910 27 V CB 2.977 34.822 31.823 0.037 0.000 1.008 27 V HN -0.379 nan 8.190 nan 0.000 0.424 28 V N 3.672 123.632 119.914 0.075 0.000 2.808 28 V HA 0.540 4.661 4.120 0.002 0.000 0.308 28 V C -0.716 175.412 176.094 0.056 0.000 1.099 28 V CA -0.910 61.442 62.300 0.085 0.000 0.920 28 V CB 2.457 34.372 31.823 0.154 0.000 1.014 28 V HN 0.869 nan 8.190 nan 0.000 0.425 29 N N 1.215 119.939 118.700 0.039 0.000 2.489 29 N HA 0.542 5.283 4.740 0.002 0.000 0.284 29 N C -0.304 175.207 175.510 0.002 0.000 1.158 29 N CA -0.469 52.588 53.050 0.012 0.000 0.965 29 N CB 2.172 40.663 38.487 0.006 0.000 1.195 29 N HN 0.421 nan 8.380 nan 0.000 0.506 30 V N 0.717 120.617 119.914 -0.023 0.000 2.788 30 V HA 0.155 4.276 4.120 0.002 0.000 0.307 30 V C 1.630 177.718 176.094 -0.010 0.000 1.069 30 V CA 1.519 63.798 62.300 -0.036 0.000 1.173 30 V CB 0.223 32.021 31.823 -0.041 0.000 0.925 30 V HN 1.064 nan 8.190 nan 0.000 0.492 31 G N 2.983 111.782 108.800 -0.002 0.000 2.336 31 G HA2 -0.249 3.712 3.960 0.002 0.000 0.233 31 G HA3 -0.249 3.712 3.960 0.002 0.000 0.233 31 G C 0.313 175.234 174.900 0.035 0.000 1.053 31 G CA 0.460 45.568 45.100 0.014 0.000 0.625 31 G HN 0.659 nan 8.290 nan 0.000 0.511 32 Q N 0.236 120.063 119.800 0.045 0.000 2.308 32 Q HA 0.531 4.872 4.340 0.002 0.000 0.207 32 Q C 0.089 176.155 176.000 0.111 0.000 1.035 32 Q CA -0.307 55.537 55.803 0.068 0.000 1.008 32 Q CB 0.432 29.207 28.738 0.062 0.000 1.168 32 Q HN 0.483 nan 8.270 nan 0.000 0.565 33 N N 0.249 119.023 118.700 0.123 0.000 2.372 33 N HA 0.360 5.101 4.740 0.002 0.000 0.291 33 N C -1.611 173.979 175.510 0.132 0.000 1.024 33 N CA -0.438 52.711 53.050 0.165 0.000 0.873 33 N CB 1.033 39.649 38.487 0.216 0.000 1.206 33 N HN 0.218 nan 8.380 nan 0.000 0.486 34 L N 3.821 125.118 121.223 0.123 0.000 2.282 34 L HA 0.520 4.861 4.340 0.002 0.000 0.288 34 L C -1.222 175.594 176.870 -0.091 0.000 1.033 34 L CA -0.465 54.394 54.840 0.031 0.000 0.807 34 L CB 1.289 43.357 42.059 0.015 0.000 1.209 34 L HN 0.195 nan 8.230 nan 0.000 0.423 35 V N 5.870 125.694 119.914 -0.149 0.000 2.409 35 V HA 0.459 4.580 4.120 0.002 0.000 0.291 35 V C -0.512 175.407 176.094 -0.291 0.000 1.020 35 V CA -0.676 61.422 62.300 -0.337 0.000 0.848 35 V CB 1.730 33.343 31.823 -0.351 0.000 0.990 35 V HN 0.528 nan 8.190 nan 0.000 0.430 36 V N 3.062 122.764 119.914 -0.353 0.000 2.293 36 V HA 0.371 4.492 4.120 0.002 0.000 0.275 36 V C -0.423 175.497 176.094 -0.289 0.000 1.021 36 V CA -0.494 61.648 62.300 -0.263 0.000 0.815 36 V CB 1.335 33.011 31.823 -0.245 0.000 1.025 36 V HN 0.896 nan 8.190 nan 0.000 0.448 37 D N 3.871 124.136 120.400 -0.226 0.000 2.396 37 D HA 0.404 5.045 4.640 0.002 0.000 0.225 37 D C 0.809 177.003 176.300 -0.176 0.000 1.121 37 D CA -0.192 53.682 54.000 -0.210 0.000 0.853 37 D CB 1.313 42.017 40.800 -0.160 0.000 1.043 37 D HN 0.428 nan 8.370 nan 0.000 0.500 38 L N 2.446 123.542 121.223 -0.211 0.000 2.418 38 L HA -0.025 4.316 4.340 0.002 0.000 0.218 38 L C 2.291 179.012 176.870 -0.248 0.000 1.125 38 L CA 0.439 55.156 54.840 -0.205 0.000 0.835 38 L CB -0.292 41.641 42.059 -0.211 0.000 0.953 38 L HN 0.424 nan 8.230 nan 0.000 0.454 39 S N -1.900 113.652 115.700 -0.247 0.000 2.493 39 S HA -0.181 4.290 4.470 0.002 0.000 0.243 39 S C 1.747 176.160 174.600 -0.310 0.000 0.991 39 S CA 1.616 59.651 58.200 -0.275 0.000 0.957 39 S CB -0.429 62.665 63.200 -0.178 0.000 0.756 39 S HN 0.328 nan 8.310 nan 0.000 0.521 40 T N 0.629 115.067 114.554 -0.192 0.000 3.044 40 T HA 0.252 4.604 4.350 0.002 0.000 0.250 40 T C 1.440 176.137 174.700 -0.004 0.000 1.081 40 T CA 0.252 62.322 62.100 -0.050 0.000 1.040 40 T CB 0.010 68.874 68.868 -0.005 0.000 0.962 40 T HN 0.515 nan 8.240 nan 0.000 0.506 41 Q N -0.315 119.392 119.800 -0.155 0.000 2.157 41 Q HA 0.361 4.702 4.340 0.002 0.000 0.235 41 Q C -0.343 175.561 176.000 -0.161 0.000 0.803 41 Q CA 0.162 55.941 55.803 -0.042 0.000 0.967 41 Q CB 1.649 30.376 28.738 -0.019 0.000 1.150 41 Q HN 0.414 nan 8.270 nan 0.000 0.482 42 I N 0.998 121.266 120.570 -0.504 0.000 2.439 42 I HA 0.384 4.555 4.170 0.002 0.000 0.285 42 I C -1.174 174.511 176.117 -0.719 0.000 1.021 42 I CA -0.654 60.307 61.300 -0.564 0.000 1.091 42 I CB 1.197 38.766 38.000 -0.719 0.000 1.242 42 I HN -0.157 nan 8.210 nan 0.000 0.439 43 F N 4.501 124.377 119.950 -0.124 0.000 2.532 43 F HA 0.662 5.190 4.527 0.002 0.000 0.321 43 F C 0.094 175.813 175.800 -0.135 0.000 1.089 43 F CA -0.575 57.400 58.000 -0.042 0.000 0.926 43 F CB 1.756 40.761 39.000 0.007 0.000 1.168 43 F HN 0.346 nan 8.300 nan 0.000 0.459 44 c N 1.366 119.974 118.600 0.013 0.000 3.044 44 c HA 0.755 5.326 4.570 0.002 0.000 0.315 44 c C -0.849 173.141 174.090 -0.166 0.000 1.320 44 c CA -0.664 55.422 56.329 -0.405 0.000 1.582 44 c CB 2.322 44.295 42.510 -0.896 0.000 2.039 44 c HN 0.980 nan 8.230 nan 0.000 0.466 45 H N 0.123 118.963 119.070 -0.384 0.000 3.042 45 H HA 0.425 4.982 4.556 0.002 0.000 0.346 45 H C -1.741 173.495 175.328 -0.154 0.000 1.294 45 H CA -0.466 55.520 56.048 -0.102 0.000 1.141 45 H CB 1.081 30.796 29.762 -0.078 0.000 1.872 45 H HN 0.591 nan 8.280 nan 0.000 0.541 46 N N 0.517 119.371 118.700 0.256 0.000 2.499 46 N HA 0.032 4.773 4.740 0.002 0.000 0.281 46 N C -0.015 175.629 175.510 0.223 0.000 1.098 46 N CA -0.020 53.180 53.050 0.251 0.000 0.979 46 N CB 1.363 39.990 38.487 0.234 0.000 1.121 46 N HN 0.614 nan 8.380 nan 0.000 0.466 47 D N 1.794 122.262 120.400 0.113 0.000 2.327 47 D HA -0.018 4.623 4.640 0.002 0.000 0.205 47 D C -0.337 175.587 176.300 -0.626 0.000 0.989 47 D CA 1.070 54.933 54.000 -0.228 0.000 0.873 47 D CB 0.473 41.086 40.800 -0.312 0.000 0.955 47 D HN 0.547 nan 8.370 nan 0.000 0.515 48 Y N 0.114 120.457 120.300 0.071 0.000 2.490 48 Y HA 0.207 4.758 4.550 0.002 0.000 0.346 48 Y C -1.760 174.142 175.900 0.003 0.000 1.023 48 Y CA -1.635 56.471 58.100 0.011 0.000 1.142 48 Y CB 1.438 39.875 38.460 -0.038 0.000 1.126 48 Y HN -0.124 nan 8.280 nan 0.000 0.647 49 P HA -0.225 nan 4.420 nan 0.000 0.213 49 P C 0.724 178.060 177.300 0.059 0.000 1.170 49 P CA 1.823 64.969 63.100 0.077 0.000 0.902 49 P CB 0.547 32.281 31.700 0.056 0.000 0.789 50 E N -0.466 119.765 120.200 0.052 0.000 2.284 50 E HA -0.152 4.199 4.350 0.002 0.000 0.200 50 E C 1.820 178.432 176.600 0.022 0.000 1.008 50 E CA 2.192 58.613 56.400 0.036 0.000 0.829 50 E CB -1.035 28.685 29.700 0.034 0.000 0.744 50 E HN 0.512 nan 8.360 nan 0.000 0.491 51 T N -3.591 110.969 114.554 0.010 0.000 3.009 51 T HA 0.308 4.659 4.350 0.002 0.000 0.267 51 T C 0.381 175.036 174.700 -0.075 0.000 0.942 51 T CA -0.393 61.682 62.100 -0.042 0.000 0.883 51 T CB 0.221 69.029 68.868 -0.100 0.000 1.192 51 T HN -0.027 nan 8.240 nan 0.000 0.524 52 I N 1.564 122.113 120.570 -0.036 0.000 2.582 52 I HA 0.452 4.623 4.170 0.002 0.000 0.292 52 I C -0.889 175.229 176.117 0.002 0.000 1.066 52 I CA -0.890 60.390 61.300 -0.033 0.000 1.053 52 I CB 2.609 40.584 38.000 -0.043 0.000 1.241 52 I HN -0.050 nan 8.210 nan 0.000 0.421 53 T N 4.046 118.567 114.554 -0.055 0.000 2.770 53 T HA 0.286 4.637 4.350 0.002 0.000 0.283 53 T C -0.719 173.769 174.700 -0.354 0.000 0.988 53 T CA -0.527 61.497 62.100 -0.126 0.000 0.957 53 T CB 0.837 69.645 68.868 -0.101 0.000 0.930 53 T HN 0.363 nan 8.240 nan 0.000 0.443 54 D N 2.303 122.590 120.400 -0.187 0.000 2.210 54 D HA 0.266 4.907 4.640 0.002 0.000 0.249 54 D C -0.650 175.533 176.300 -0.195 0.000 1.062 54 D CA -0.047 53.820 54.000 -0.221 0.000 0.891 54 D CB 1.181 42.028 40.800 0.077 0.000 1.186 54 D HN 0.541 nan 8.370 nan 0.000 0.432 55 Y N 0.510 120.818 120.300 0.013 0.000 2.345 55 Y HA 0.369 4.920 4.550 0.002 0.000 0.331 55 Y C 0.069 175.957 175.900 -0.020 0.000 0.959 55 Y CA -1.050 57.080 58.100 0.051 0.000 1.204 55 Y CB 1.496 39.976 38.460 0.034 0.000 1.135 55 Y HN -0.040 nan 8.280 nan 0.000 0.477 56 V N 3.138 123.222 119.914 0.283 0.000 2.427 56 V HA 0.488 4.609 4.120 0.002 0.000 0.286 56 V C 0.008 176.346 176.094 0.406 0.000 1.034 56 V CA -0.327 62.102 62.300 0.214 0.000 0.893 56 V CB 1.797 33.779 31.823 0.265 0.000 0.982 56 V HN 0.802 nan 8.190 nan 0.000 0.452 57 T N 4.032 118.760 114.554 0.291 0.000 2.903 57 T HA 0.525 4.876 4.350 0.002 0.000 0.299 57 T C -1.034 173.711 174.700 0.075 0.000 1.093 57 T CA -0.453 61.778 62.100 0.219 0.000 1.002 57 T CB 1.435 70.374 68.868 0.118 0.000 1.127 57 T HN 0.506 nan 8.240 nan 0.000 0.488 58 L N 4.601 125.644 121.223 -0.300 0.000 2.389 58 L HA 0.396 4.737 4.340 0.002 0.000 0.265 58 L C 1.657 178.468 176.870 -0.100 0.000 1.167 58 L CA 0.121 54.810 54.840 -0.252 0.000 1.045 58 L CB 0.192 41.822 42.059 -0.715 0.000 1.351 58 L HN 0.643 nan 8.230 nan 0.000 0.419 59 Q N 2.281 122.098 119.800 0.027 0.000 2.096 59 Q HA -0.154 4.187 4.340 0.002 0.000 0.208 59 Q C 0.501 176.515 176.000 0.024 0.000 0.993 59 Q CA 1.589 57.409 55.803 0.028 0.000 0.862 59 Q CB 0.138 28.914 28.738 0.063 0.000 0.915 59 Q HN 0.728 nan 8.270 nan 0.000 0.416 60 R N -2.362 118.176 120.500 0.063 0.000 2.663 60 R HA 0.521 4.862 4.340 0.002 0.000 0.267 60 R C -1.439 174.942 176.300 0.136 0.000 1.038 60 R CA 0.101 56.243 56.100 0.071 0.000 0.886 60 R CB 1.570 31.910 30.300 0.066 0.000 1.249 60 R HN 0.177 nan 8.270 nan 0.000 0.463 61 G N 1.023 109.916 108.800 0.154 0.000 2.732 61 G HA2 0.533 4.494 3.960 0.002 0.000 0.295 61 G HA3 0.533 4.494 3.960 0.002 0.000 0.295 61 G C -1.482 173.517 174.900 0.165 0.000 1.456 61 G CA -0.277 45.018 45.100 0.325 0.000 1.050 61 G HN 0.409 nan 8.290 nan 0.000 0.525 62 S N -0.311 115.502 115.700 0.188 0.000 2.536 62 S HA 0.836 5.307 4.470 0.002 0.000 0.287 62 S C 0.069 174.588 174.600 -0.135 0.000 1.101 62 S CA -0.449 57.671 58.200 -0.133 0.000 0.950 62 S CB 1.979 65.157 63.200 -0.037 0.000 1.056 62 S HN 1.234 nan 8.310 nan 0.000 0.481 63 A N 1.862 124.376 122.820 -0.509 0.000 2.306 63 A HA 0.881 5.202 4.320 0.002 0.000 0.330 63 A C -1.532 175.699 177.584 -0.589 0.000 1.146 63 A CA -0.373 51.478 52.037 -0.310 0.000 0.827 63 A CB 0.423 19.226 19.000 -0.328 0.000 1.178 63 A HN 0.741 nan 8.150 nan 0.000 0.490 64 Y N -0.351 119.946 120.300 -0.006 0.000 2.588 64 Y HA 0.548 5.099 4.550 0.002 0.000 0.343 64 Y C 1.105 177.009 175.900 0.007 0.000 1.065 64 Y CA 0.162 58.254 58.100 -0.015 0.000 1.038 64 Y CB 1.695 40.129 38.460 -0.043 0.000 1.297 64 Y HN 1.452 nan 8.280 nan 0.000 0.467 65 G N 1.021 109.922 108.800 0.168 0.000 2.627 65 G HA2 -0.322 3.639 3.960 0.002 0.000 0.312 65 G HA3 -0.322 3.639 3.960 0.002 0.000 0.312 65 G C 1.326 176.295 174.900 0.116 0.000 1.299 65 G CA 0.704 45.878 45.100 0.123 0.000 0.989 65 G HN 1.427 nan 8.290 nan 0.000 0.547 66 G N -0.916 107.966 108.800 0.136 0.000 2.476 66 G HA2 -0.032 3.929 3.960 0.002 0.000 0.218 66 G HA3 -0.032 3.929 3.960 0.002 0.000 0.218 66 G C 1.925 176.995 174.900 0.282 0.000 1.164 66 G CA 2.627 47.845 45.100 0.197 0.000 0.768 66 G HN 1.364 nan 8.290 nan 0.000 0.560 67 V N 0.505 120.530 119.914 0.186 0.000 2.370 67 V HA -0.196 3.925 4.120 0.002 0.000 0.252 67 V C 2.723 178.943 176.094 0.209 0.000 1.068 67 V CA 1.857 64.243 62.300 0.144 0.000 1.061 67 V CB -0.411 31.434 31.823 0.038 0.000 0.656 67 V HN 0.355 nan 8.190 nan 0.000 0.455 68 L N 0.546 121.832 121.223 0.105 0.000 2.156 68 L HA -0.057 4.284 4.340 0.002 0.000 0.208 68 L C 2.444 179.346 176.870 0.054 0.000 1.095 68 L CA 2.323 57.175 54.840 0.019 0.000 0.770 68 L CB -0.367 41.653 42.059 -0.066 0.000 0.914 68 L HN 0.511 nan 8.230 nan 0.000 0.439 69 S N -2.334 113.422 115.700 0.092 0.000 2.492 69 S HA 0.119 4.590 4.470 0.002 0.000 0.218 69 S C 1.287 175.920 174.600 0.056 0.000 1.016 69 S CA 0.108 58.345 58.200 0.061 0.000 0.916 69 S CB -0.247 62.982 63.200 0.049 0.000 0.791 69 S HN 0.444 nan 8.310 nan 0.000 0.513 70 N N 0.309 119.077 118.700 0.114 0.000 2.205 70 N HA 0.405 5.146 4.740 0.002 0.000 0.201 70 N C -1.084 174.232 175.510 -0.323 0.000 1.128 70 N CA 0.089 53.083 53.050 -0.093 0.000 0.867 70 N CB 0.355 38.743 38.487 -0.166 0.000 0.996 70 N HN 0.364 nan 8.380 nan 0.000 0.503 71 F N 0.114 120.086 119.950 0.037 0.000 2.620 71 F HA 0.503 5.031 4.527 0.002 0.000 0.320 71 F C 0.181 176.012 175.800 0.051 0.000 1.069 71 F CA -1.219 56.812 58.000 0.052 0.000 0.953 71 F CB 1.621 40.668 39.000 0.078 0.000 1.322 71 F HN -0.262 nan 8.300 nan 0.000 0.479 72 S N 0.090 115.954 115.700 0.273 0.000 2.538 72 S HA 0.980 5.451 4.470 0.002 0.000 0.288 72 S C -0.711 174.026 174.600 0.229 0.000 1.108 72 S CA -0.448 57.860 58.200 0.180 0.000 0.971 72 S CB 1.817 65.080 63.200 0.104 0.000 1.041 72 S HN 1.231 nan 8.310 nan 0.000 0.483 73 G N 0.824 109.760 108.800 0.228 0.000 2.600 73 G HA2 0.729 4.690 3.960 0.002 0.000 0.293 73 G HA3 0.729 4.690 3.960 0.002 0.000 0.293 73 G C -0.852 174.207 174.900 0.264 0.000 1.408 73 G CA -0.137 45.116 45.100 0.255 0.000 0.782 73 G HN 1.296 nan 8.290 nan 0.000 0.482 74 T N -2.908 111.790 114.554 0.240 0.000 2.916 74 T HA 0.753 5.104 4.350 0.002 0.000 0.292 74 T C -1.152 173.665 174.700 0.195 0.000 1.064 74 T CA -0.884 61.350 62.100 0.223 0.000 1.011 74 T CB 1.872 70.821 68.868 0.135 0.000 1.152 74 T HN 1.535 nan 8.240 nan 0.000 0.510 75 V N 1.072 121.108 119.914 0.202 0.000 2.444 75 V HA 0.622 4.743 4.120 0.002 0.000 0.294 75 V C -0.574 175.653 176.094 0.222 0.000 1.022 75 V CA -0.877 61.486 62.300 0.105 0.000 0.850 75 V CB 1.339 33.193 31.823 0.051 0.000 0.992 75 V HN 1.031 nan 8.190 nan 0.000 0.426 76 K N 5.993 126.509 120.400 0.194 0.000 2.268 76 K HA 0.321 4.642 4.320 0.002 0.000 0.276 76 K C -1.668 175.042 176.600 0.183 0.000 1.080 76 K CA -0.594 55.816 56.287 0.205 0.000 0.910 76 K CB 0.614 33.248 32.500 0.223 0.000 1.163 76 K HN 0.744 nan 8.250 nan 0.000 0.465 77 Y N 3.720 124.083 120.300 0.106 0.000 2.491 77 Y HA 0.142 4.693 4.550 0.002 0.000 0.334 77 Y C -0.090 175.831 175.900 0.034 0.000 0.969 77 Y CA -0.410 57.677 58.100 -0.021 0.000 1.241 77 Y CB 0.744 39.152 38.460 -0.086 0.000 1.105 77 Y HN 0.779 nan 8.280 nan 0.000 0.503 78 S N 4.247 119.723 115.700 -0.373 0.000 3.791 78 S HA -0.151 4.320 4.470 0.002 0.000 0.393 78 S C 1.113 175.628 174.600 -0.142 0.000 0.936 78 S CA 1.516 59.499 58.200 -0.362 0.000 1.234 78 S CB -1.572 61.254 63.200 -0.623 0.000 0.891 78 S HN 2.207 nan 8.310 nan 0.000 0.519 79 G N -0.524 108.233 108.800 -0.071 0.000 2.320 79 G HA2 -0.286 3.675 3.960 0.002 0.000 0.242 79 G HA3 -0.286 3.675 3.960 0.002 0.000 0.242 79 G C 0.259 175.145 174.900 -0.024 0.000 1.033 79 G CA 0.474 45.549 45.100 -0.042 0.000 0.620 79 G HN 1.524 nan 8.290 nan 0.000 0.517 80 S N -0.171 115.545 115.700 0.026 0.000 2.690 80 S HA 0.794 5.265 4.470 0.002 0.000 0.291 80 S C -0.031 174.543 174.600 -0.043 0.000 1.138 80 S CA 0.030 58.207 58.200 -0.039 0.000 1.013 80 S CB 1.929 65.108 63.200 -0.035 0.000 1.053 80 S HN 0.529 nan 8.310 nan 0.000 0.539 81 S N 0.474 115.980 115.700 -0.323 0.000 2.568 81 S HA 0.810 5.281 4.470 0.002 0.000 0.302 81 S C -1.705 172.573 174.600 -0.536 0.000 1.082 81 S CA -0.476 57.598 58.200 -0.211 0.000 1.009 81 S CB 0.567 63.692 63.200 -0.126 0.000 1.069 81 S HN 0.558 nan 8.310 nan 0.000 0.500 82 Y N 0.116 120.454 120.300 0.063 0.000 2.625 82 Y HA 0.445 4.996 4.550 0.002 0.000 0.338 82 Y C -2.721 173.239 175.900 0.099 0.000 1.123 82 Y CA -2.453 55.690 58.100 0.071 0.000 1.046 82 Y CB 0.394 38.899 38.460 0.076 0.000 1.299 82 Y HN 0.400 nan 8.280 nan 0.000 0.464 83 P HA 0.094 nan 4.420 nan 0.000 0.267 83 P C -1.136 176.308 177.300 0.240 0.000 1.205 83 P CA 0.467 63.677 63.100 0.184 0.000 0.765 83 P CB 0.216 31.985 31.700 0.115 0.000 0.828 84 F N 5.511 125.502 119.950 0.068 0.000 2.518 84 F HA 0.520 5.048 4.527 0.002 0.000 0.323 84 F C -2.472 173.345 175.800 0.028 0.000 1.129 84 F CA -2.941 55.085 58.000 0.044 0.000 0.920 84 F CB 1.261 40.288 39.000 0.045 0.000 1.160 84 F HN 0.238 nan 8.300 nan 0.000 0.440 85 P HA 0.015 nan 4.420 nan 0.000 0.266 85 P C -0.511 176.654 177.300 -0.225 0.000 1.180 85 P CA 0.257 62.889 63.100 -0.779 0.000 0.765 85 P CB 0.381 31.770 31.700 -0.518 0.000 0.806 86 T N -1.620 112.890 114.554 -0.075 0.000 2.868 86 T HA 0.311 4.662 4.350 0.002 0.000 0.292 86 T C 0.918 175.619 174.700 0.002 0.000 1.028 86 T CA 0.255 62.383 62.100 0.048 0.000 1.059 86 T CB 0.441 69.355 68.868 0.077 0.000 0.991 86 T HN 0.517 nan 8.240 nan 0.000 0.531 87 T N -2.529 112.043 114.554 0.029 0.000 3.016 87 T HA 0.370 4.721 4.350 0.002 0.000 0.271 87 T C 0.552 175.264 174.700 0.020 0.000 0.968 87 T CA 0.103 62.213 62.100 0.017 0.000 0.891 87 T CB -0.139 68.745 68.868 0.027 0.000 1.149 87 T HN 1.066 nan 8.240 nan 0.000 0.524 88 S N 0.423 116.134 115.700 0.020 0.000 2.570 88 S HA 0.533 5.004 4.470 0.002 0.000 0.270 88 S C -1.222 173.361 174.600 -0.029 0.000 1.149 88 S CA -0.967 57.238 58.200 0.009 0.000 0.837 88 S CB 2.148 65.370 63.200 0.035 0.000 1.124 88 S HN 0.370 nan 8.310 nan 0.000 0.465 89 E N 1.224 121.408 120.200 -0.027 0.000 2.324 89 E HA 0.297 4.648 4.350 0.002 0.000 0.271 89 E C 0.102 176.649 176.600 -0.087 0.000 1.028 89 E CA -0.205 56.164 56.400 -0.051 0.000 0.890 89 E CB 0.639 30.328 29.700 -0.019 0.000 1.004 89 E HN 0.606 nan 8.360 nan 0.000 0.431 90 T N 4.415 118.859 114.554 -0.184 0.000 2.748 90 T HA 0.177 4.528 4.350 0.002 0.000 0.304 90 T C -2.194 172.480 174.700 -0.043 0.000 1.041 90 T CA -1.251 60.688 62.100 -0.267 0.000 1.033 90 T CB 0.530 69.116 68.868 -0.470 0.000 0.995 90 T HN 0.462 nan 8.240 nan 0.000 0.536 91 P HA 0.247 nan 4.420 nan 0.000 0.272 91 P C -1.008 176.407 177.300 0.192 0.000 1.240 91 P CA -0.329 62.843 63.100 0.121 0.000 0.791 91 P CB 0.349 32.145 31.700 0.160 0.000 0.978 92 R N 0.345 120.923 120.500 0.131 0.000 2.297 92 R HA 0.571 4.912 4.340 0.002 0.000 0.308 92 R C -1.000 175.413 176.300 0.189 0.000 1.029 92 R CA -0.806 55.401 56.100 0.179 0.000 0.929 92 R CB 0.292 30.631 30.300 0.066 0.000 1.046 92 R HN 0.098 nan 8.270 nan 0.000 0.461 93 V N 3.603 123.691 119.914 0.290 0.000 2.713 93 V HA 0.356 4.477 4.120 0.002 0.000 0.307 93 V C 0.248 176.544 176.094 0.337 0.000 1.052 93 V CA -0.825 61.607 62.300 0.219 0.000 0.967 93 V CB 1.699 33.626 31.823 0.173 0.000 1.019 93 V HN 0.715 nan 8.190 nan 0.000 0.459 94 V N 2.020 122.069 119.914 0.225 0.000 2.581 94 V HA 0.668 4.789 4.120 0.002 0.000 0.303 94 V C -1.457 174.698 176.094 0.103 0.000 1.041 94 V CA -0.550 61.921 62.300 0.286 0.000 0.907 94 V CB 1.510 33.492 31.823 0.266 0.000 0.994 94 V HN 0.647 nan 8.190 nan 0.000 0.442 95 Y N 4.563 124.960 120.300 0.163 0.000 2.328 95 Y HA 0.566 5.117 4.550 0.002 0.000 0.336 95 Y C 0.703 176.677 175.900 0.124 0.000 0.960 95 Y CA -0.948 57.255 58.100 0.170 0.000 1.134 95 Y CB 1.945 40.575 38.460 0.282 0.000 1.166 95 Y HN 0.851 nan 8.280 nan 0.000 0.464 96 N N 1.899 120.691 118.700 0.154 0.000 2.687 96 N HA 0.299 5.040 4.740 0.002 0.000 0.275 96 N C -1.114 174.451 175.510 0.092 0.000 1.789 96 N CA -0.266 52.852 53.050 0.115 0.000 0.806 96 N CB 1.467 39.997 38.487 0.071 0.000 1.256 96 N HN 0.398 nan 8.380 nan 0.000 0.500 97 S N 0.287 116.061 115.700 0.124 0.000 2.578 97 S HA 0.259 4.730 4.470 0.002 0.000 0.285 97 S C 0.082 174.740 174.600 0.096 0.000 1.126 97 S CA -0.652 57.597 58.200 0.082 0.000 0.878 97 S CB 1.484 64.721 63.200 0.060 0.000 1.091 97 S HN 0.344 nan 8.310 nan 0.000 0.450 98 R N 1.151 121.661 120.500 0.015 0.000 2.280 98 R HA 0.066 4.407 4.340 0.002 0.000 0.207 98 R C 0.194 176.435 176.300 -0.098 0.000 1.043 98 R CA 0.769 56.821 56.100 -0.081 0.000 1.006 98 R CB -0.342 29.864 30.300 -0.158 0.000 0.885 98 R HN 0.621 nan 8.270 nan 0.000 0.467 99 T N 1.655 116.206 114.554 -0.006 0.000 2.851 99 T HA 0.032 4.383 4.350 0.002 0.000 0.298 99 T C -0.171 174.587 174.700 0.095 0.000 0.977 99 T CA -0.327 61.775 62.100 0.005 0.000 1.126 99 T CB 1.015 69.888 68.868 0.009 0.000 0.916 99 T HN -0.016 nan 8.240 nan 0.000 0.529 100 D N 3.353 123.802 120.400 0.083 0.000 2.389 100 D HA 0.053 4.694 4.640 0.002 0.000 0.263 100 D C 0.334 176.792 176.300 0.263 0.000 1.255 100 D CA 0.492 54.602 54.000 0.184 0.000 0.914 100 D CB 0.530 41.377 40.800 0.077 0.000 1.116 100 D HN 0.448 nan 8.370 nan 0.000 0.502 101 K N 3.412 124.031 120.400 0.365 0.000 2.123 101 K HA 0.509 4.830 4.320 0.002 0.000 0.248 101 K C -2.744 174.142 176.600 0.475 0.000 0.969 101 K CA -1.811 54.688 56.287 0.354 0.000 0.882 101 K CB 1.555 34.172 32.500 0.196 0.000 1.080 101 K HN -0.015 nan 8.250 nan 0.000 0.441 102 P HA 0.075 nan 4.420 nan 0.000 0.276 102 P C -1.652 175.761 177.300 0.188 0.000 1.252 102 P CA -0.300 62.782 63.100 -0.029 0.000 0.802 102 P CB 0.316 31.955 31.700 -0.102 0.000 1.035 103 W N 4.710 125.906 121.300 -0.172 0.000 2.282 103 W HA 0.346 5.007 4.660 0.002 0.000 0.322 103 W C -2.188 174.308 176.519 -0.039 0.000 1.011 103 W CA -3.034 54.314 57.345 0.005 0.000 1.392 103 W CB 0.279 29.652 29.460 -0.146 0.000 1.215 103 W HN 0.246 nan 8.180 nan 0.000 0.394 104 P HA -0.013 nan 4.420 nan 0.000 0.252 104 P C -0.783 176.358 177.300 -0.266 0.000 1.635 104 P CA 0.683 63.657 63.100 -0.209 0.000 1.206 104 P CB 0.149 31.722 31.700 -0.211 0.000 1.911 105 V N 2.459 122.157 119.914 -0.361 0.000 2.638 105 V HA 0.791 4.912 4.120 0.002 0.000 0.306 105 V C -0.082 175.829 176.094 -0.305 0.000 1.052 105 V CA -0.863 61.199 62.300 -0.397 0.000 0.885 105 V CB 2.059 33.363 31.823 -0.866 0.000 0.999 105 V HN 0.540 nan 8.190 nan 0.000 0.424 106 A N 4.338 127.019 122.820 -0.231 0.000 2.520 106 A HA 0.883 5.204 4.320 0.002 0.000 0.298 106 A C -1.800 175.592 177.584 -0.319 0.000 1.051 106 A CA -0.508 51.359 52.037 -0.284 0.000 0.690 106 A CB 1.590 20.441 19.000 -0.250 0.000 1.281 106 A HN 0.621 nan 8.150 nan 0.000 0.402 107 L N 1.816 122.770 121.223 -0.449 0.000 2.275 107 L HA 0.489 4.830 4.340 0.002 0.000 0.288 107 L C -1.125 175.455 176.870 -0.483 0.000 1.046 107 L CA -0.095 54.468 54.840 -0.462 0.000 0.805 107 L CB 0.476 42.216 42.059 -0.533 0.000 1.193 107 L HN 0.624 nan 8.230 nan 0.000 0.426 108 Y N 4.960 125.181 120.300 -0.131 0.000 2.478 108 Y HA 0.536 5.087 4.550 0.002 0.000 0.329 108 Y C -0.408 175.495 175.900 0.005 0.000 0.967 108 Y CA -0.425 57.646 58.100 -0.049 0.000 1.255 108 Y CB 0.988 39.436 38.460 -0.021 0.000 1.103 108 Y HN 0.324 nan 8.280 nan 0.000 0.497 109 L N 3.769 125.046 121.223 0.090 0.000 2.333 109 L HA 0.624 4.965 4.340 0.002 0.000 0.280 109 L C -0.388 176.705 176.870 0.372 0.000 1.004 109 L CA -0.642 54.301 54.840 0.173 0.000 0.820 109 L CB 1.917 43.885 42.059 -0.152 0.000 1.247 109 L HN 0.443 nan 8.230 nan 0.000 0.416 110 T N 3.092 117.906 114.554 0.434 0.000 2.786 110 T HA 0.390 4.741 4.350 0.002 0.000 0.283 110 T C -2.540 172.260 174.700 0.167 0.000 0.992 110 T CA -1.470 60.812 62.100 0.303 0.000 0.954 110 T CB 1.781 70.745 68.868 0.159 0.000 0.934 110 T HN 0.245 nan 8.240 nan 0.000 0.440 111 P HA 0.147 nan 4.420 nan 0.000 0.269 111 P C -0.131 176.999 177.300 -0.284 0.000 1.209 111 P CA -0.546 62.188 63.100 -0.610 0.000 0.776 111 P CB 0.364 31.782 31.700 -0.470 0.000 0.876 112 V N -0.256 119.479 119.914 -0.299 0.000 2.904 112 V HA 0.239 4.360 4.120 0.002 0.000 0.305 112 V C 1.520 177.545 176.094 -0.116 0.000 1.067 112 V CA 0.238 62.452 62.300 -0.144 0.000 1.044 112 V CB 0.727 32.484 31.823 -0.109 0.000 1.050 112 V HN 0.656 nan 8.190 nan 0.000 0.475 113 S N 1.435 117.097 115.700 -0.063 0.000 2.420 113 S HA -0.206 4.265 4.470 0.002 0.000 0.237 113 S C 1.678 176.256 174.600 -0.037 0.000 1.023 113 S CA 1.645 59.822 58.200 -0.038 0.000 0.991 113 S CB -1.019 62.177 63.200 -0.006 0.000 0.792 113 S HN 1.583 nan 8.310 nan 0.000 0.488 114 S N 1.424 117.097 115.700 -0.044 0.000 2.603 114 S HA 0.525 4.996 4.470 0.002 0.000 0.220 114 S C 0.770 175.339 174.600 -0.052 0.000 0.967 114 S CA -0.013 58.166 58.200 -0.034 0.000 0.920 114 S CB -0.619 62.565 63.200 -0.026 0.000 0.773 114 S HN 0.810 nan 8.310 nan 0.000 0.529 115 A N 1.821 124.584 122.820 -0.095 0.000 2.545 115 A HA 0.543 4.864 4.320 0.002 0.000 0.253 115 A C 1.315 178.862 177.584 -0.062 0.000 1.074 115 A CA 0.118 52.084 52.037 -0.119 0.000 0.760 115 A CB -0.571 18.290 19.000 -0.231 0.000 1.005 115 A HN 0.500 nan 8.150 nan 0.000 0.506 116 G N 2.402 111.183 108.800 -0.032 0.000 2.434 116 G HA2 0.245 4.206 3.960 0.002 0.000 0.150 116 G HA3 0.245 4.206 3.960 0.002 0.000 0.150 116 G C 1.111 176.011 174.900 0.001 0.000 1.744 116 G CA 0.883 45.980 45.100 -0.006 0.000 0.973 116 G HN 1.187 nan 8.290 nan 0.000 0.397 117 G N -1.769 107.041 108.800 0.017 0.000 2.797 117 G HA2 0.287 4.248 3.960 0.002 0.000 0.211 117 G HA3 0.287 4.248 3.960 0.002 0.000 0.211 117 G C -0.011 174.912 174.900 0.039 0.000 1.236 117 G CA 0.398 45.513 45.100 0.024 0.000 0.833 117 G HN 0.518 nan 8.290 nan 0.000 0.624 118 V N 2.739 122.682 119.914 0.048 0.000 2.338 118 V HA 0.480 4.601 4.120 0.002 0.000 0.255 118 V C 1.241 177.388 176.094 0.087 0.000 1.082 118 V CA 0.305 62.646 62.300 0.069 0.000 0.951 118 V CB 0.599 32.460 31.823 0.064 0.000 1.102 118 V HN 0.483 nan 8.190 nan 0.000 0.489 119 A N 6.118 129.011 122.820 0.122 0.000 2.178 119 A HA 0.401 4.722 4.320 0.002 0.000 0.211 119 A C 0.734 178.478 177.584 0.266 0.000 1.157 119 A CA 0.631 52.775 52.037 0.178 0.000 0.780 119 A CB 0.046 19.148 19.000 0.171 0.000 0.828 119 A HN 0.638 nan 8.150 nan 0.000 0.476 120 I N 0.170 120.860 120.570 0.200 0.000 2.571 120 I HA 0.217 4.388 4.170 0.002 0.000 0.286 120 I C -1.232 174.951 176.117 0.110 0.000 1.134 120 I CA -0.879 60.512 61.300 0.152 0.000 1.052 120 I CB 2.215 40.285 38.000 0.118 0.000 1.237 120 I HN -0.134 nan 8.210 nan 0.000 0.435 121 K N 4.097 124.557 120.400 0.100 0.000 2.270 121 K HA 0.517 4.838 4.320 0.002 0.000 0.276 121 K C 0.140 176.797 176.600 0.094 0.000 1.023 121 K CA -0.166 56.175 56.287 0.090 0.000 0.955 121 K CB 0.992 33.544 32.500 0.086 0.000 0.975 121 K HN 0.642 nan 8.250 nan 0.000 0.471 122 A N 1.776 124.647 122.820 0.085 0.000 2.520 122 A HA 0.423 4.744 4.320 0.002 0.000 0.245 122 A C 1.253 178.901 177.584 0.107 0.000 1.072 122 A CA 0.717 52.806 52.037 0.088 0.000 0.761 122 A CB -0.852 18.187 19.000 0.066 0.000 1.004 122 A HN 0.936 nan 8.150 nan 0.000 0.499 123 G N 1.668 110.555 108.800 0.145 0.000 2.176 123 G HA2 -0.180 3.781 3.960 0.002 0.000 0.253 123 G HA3 -0.180 3.781 3.960 0.002 0.000 0.253 123 G C 0.505 175.581 174.900 0.295 0.000 0.979 123 G CA 0.713 45.929 45.100 0.193 0.000 0.641 123 G HN 2.073 nan 8.290 nan 0.000 0.530 124 S N -0.244 115.590 115.700 0.224 0.000 2.610 124 S HA 0.709 5.180 4.470 0.002 0.000 0.273 124 S C 0.171 174.788 174.600 0.027 0.000 1.274 124 S CA -0.561 57.741 58.200 0.170 0.000 1.023 124 S CB 2.314 65.577 63.200 0.105 0.000 0.962 124 S HN 1.386 nan 8.310 nan 0.000 0.523 125 L N 2.451 123.561 121.223 -0.189 0.000 2.433 125 L HA 0.394 4.735 4.340 0.002 0.000 0.275 125 L C 0.403 177.160 176.870 -0.189 0.000 1.128 125 L CA 0.267 54.746 54.840 -0.602 0.000 0.875 125 L CB -0.387 41.299 42.059 -0.622 0.000 1.171 125 L HN 0.917 nan 8.230 nan 0.000 0.463 126 I N 3.999 124.477 120.570 -0.154 0.000 3.081 126 I HA 0.342 4.513 4.170 0.002 0.000 0.274 126 I C 0.636 176.838 176.117 0.141 0.000 1.178 126 I CA 0.618 61.927 61.300 0.015 0.000 1.460 126 I CB 0.318 38.309 38.000 -0.016 0.000 1.137 126 I HN 0.808 nan 8.210 nan 0.000 0.443 127 A N -0.428 122.468 122.820 0.126 0.000 2.597 127 A HA 0.646 4.967 4.320 0.002 0.000 0.292 127 A C -1.618 176.098 177.584 0.220 0.000 1.057 127 A CA -0.366 51.857 52.037 0.310 0.000 0.674 127 A CB 1.398 20.576 19.000 0.296 0.000 1.278 127 A HN -0.205 nan 8.150 nan 0.000 0.416 128 V N 1.692 121.815 119.914 0.348 0.000 2.483 128 V HA 0.515 4.636 4.120 0.002 0.000 0.297 128 V C -0.750 175.525 176.094 0.302 0.000 1.027 128 V CA -0.232 62.216 62.300 0.247 0.000 0.855 128 V CB 1.312 33.261 31.823 0.210 0.000 0.995 128 V HN 0.697 nan 8.190 nan 0.000 0.424 129 L N 6.082 127.507 121.223 0.336 0.000 2.333 129 L HA 0.624 4.965 4.340 0.002 0.000 0.280 129 L C -0.652 176.495 176.870 0.462 0.000 1.004 129 L CA -0.470 54.623 54.840 0.421 0.000 0.820 129 L CB 2.062 44.426 42.059 0.509 0.000 1.247 129 L HN 0.474 nan 8.230 nan 0.000 0.416 130 I N 4.625 125.404 120.570 0.348 0.000 2.312 130 I HA 0.297 4.468 4.170 0.002 0.000 0.290 130 I C -0.308 175.984 176.117 0.291 0.000 1.008 130 I CA -0.370 61.079 61.300 0.248 0.000 1.226 130 I CB 1.795 39.878 38.000 0.138 0.000 1.371 130 I HN 0.451 nan 8.210 nan 0.000 0.468 131 L N 7.687 129.050 121.223 0.233 0.000 2.264 131 L HA 0.482 4.823 4.340 0.002 0.000 0.289 131 L C -0.098 176.853 176.870 0.135 0.000 1.044 131 L CA -0.412 54.499 54.840 0.118 0.000 0.807 131 L CB 0.619 42.519 42.059 -0.264 0.000 1.192 131 L HN 0.622 nan 8.230 nan 0.000 0.425 132 R N 5.112 125.675 120.500 0.105 0.000 2.343 132 R HA 0.339 4.680 4.340 0.002 0.000 0.320 132 R C -1.129 175.169 176.300 -0.004 0.000 0.956 132 R CA -0.555 55.594 56.100 0.082 0.000 0.836 132 R CB 1.151 31.490 30.300 0.065 0.000 1.151 132 R HN 0.633 nan 8.270 nan 0.000 0.450 133 Q N 3.797 123.563 119.800 -0.056 0.000 2.330 133 Q HA 0.329 4.670 4.340 0.002 0.000 0.269 133 Q C -1.274 174.619 176.000 -0.178 0.000 1.022 133 Q CA -0.356 55.271 55.803 -0.294 0.000 0.796 133 Q CB 2.035 30.229 28.738 -0.908 0.000 1.271 133 Q HN 0.897 nan 8.270 nan 0.000 0.450 134 T N 0.997 115.476 114.554 -0.125 0.000 2.676 134 T HA 0.778 5.129 4.350 0.002 0.000 0.269 134 T C -0.433 174.212 174.700 -0.093 0.000 0.952 134 T CA -0.643 61.418 62.100 -0.066 0.000 1.040 134 T CB 1.200 70.104 68.868 0.060 0.000 1.352 134 T HN 0.760 nan 8.240 nan 0.000 0.554 135 N N -1.261 117.411 118.700 -0.046 0.000 3.116 135 N HA 0.200 4.941 4.740 0.002 0.000 0.244 135 N C -1.329 174.153 175.510 -0.048 0.000 1.485 135 N CA -0.974 51.942 53.050 -0.225 0.000 0.884 135 N CB 0.157 38.592 38.487 -0.086 0.000 1.415 135 N HN 0.850 nan 8.380 nan 0.000 0.524 136 N N -1.629 117.011 118.700 -0.101 0.000 2.455 136 N HA 0.094 4.835 4.740 0.002 0.000 0.258 136 N C -0.664 174.943 175.510 0.163 0.000 1.158 136 N CA -0.373 52.747 53.050 0.117 0.000 0.893 136 N CB 0.047 38.620 38.487 0.142 0.000 1.173 136 N HN 0.489 nan 8.380 nan 0.000 0.503 137 Y N 1.541 121.833 120.300 -0.014 0.000 2.723 137 Y HA 0.259 4.810 4.550 0.002 0.000 0.272 137 Y C -0.094 175.801 175.900 -0.009 0.000 1.142 137 Y CA 0.092 58.187 58.100 -0.008 0.000 1.217 137 Y CB 0.574 39.028 38.460 -0.011 0.000 1.391 137 Y HN 0.317 nan 8.280 nan 0.000 0.479 138 N N -2.065 116.556 118.700 -0.132 0.000 3.526 138 N HA 0.147 4.888 4.740 0.002 0.000 0.328 138 N C -0.388 175.051 175.510 -0.118 0.000 1.601 138 N CA 0.038 52.955 53.050 -0.222 0.000 0.834 138 N CB 0.815 39.123 38.487 -0.299 0.000 1.983 138 N HN -0.115 nan 8.380 nan 0.000 0.579 139 S N -1.208 114.415 115.700 -0.128 0.000 2.710 139 S HA 0.091 4.562 4.470 0.002 0.000 0.224 139 S C -0.511 173.975 174.600 -0.190 0.000 0.948 139 S CA -0.228 57.899 58.200 -0.121 0.000 0.949 139 S CB -0.823 62.318 63.200 -0.099 0.000 0.778 139 S HN 0.403 nan 8.310 nan 0.000 0.498 140 D N 3.152 123.409 120.400 -0.238 0.000 2.434 140 D HA 0.250 4.892 4.640 0.002 0.000 0.252 140 D C -0.605 175.364 176.300 -0.552 0.000 1.185 140 D CA 0.743 54.426 54.000 -0.528 0.000 0.886 140 D CB 0.584 41.143 40.800 -0.402 0.000 1.148 140 D HN 0.256 nan 8.370 nan 0.000 0.483 141 D N 3.455 123.426 120.400 -0.715 0.000 2.346 141 D HA 0.172 4.813 4.640 0.002 0.000 0.255 141 D C -1.142 174.959 176.300 -0.332 0.000 1.276 141 D CA -0.447 53.325 54.000 -0.379 0.000 0.941 141 D CB -0.180 40.505 40.800 -0.191 0.000 1.199 141 D HN 0.156 nan 8.370 nan 0.000 0.537 142 F N 0.703 120.673 119.950 0.033 0.000 2.470 142 F HA 0.472 5.000 4.527 0.002 0.000 0.329 142 F C 0.892 176.730 175.800 0.063 0.000 1.072 142 F CA -0.920 57.093 58.000 0.023 0.000 0.989 142 F CB 1.776 40.816 39.000 0.066 0.000 1.193 142 F HN -0.120 nan 8.300 nan 0.000 0.481 143 Q N 1.838 121.733 119.800 0.159 0.000 2.333 143 Q HA 0.414 4.755 4.340 0.002 0.000 0.267 143 Q C -1.696 174.235 176.000 -0.115 0.000 1.012 143 Q CA -0.770 55.089 55.803 0.093 0.000 0.824 143 Q CB 2.548 31.297 28.738 0.019 0.000 1.290 143 Q HN 0.456 nan 8.270 nan 0.000 0.449 144 F N 1.548 121.399 119.950 -0.164 0.000 2.375 144 F HA 0.306 4.834 4.527 0.002 0.000 0.361 144 F C -0.144 175.282 175.800 -0.623 0.000 1.117 144 F CA -0.815 56.938 58.000 -0.412 0.000 1.037 144 F CB 1.254 40.063 39.000 -0.318 0.000 1.192 144 F HN 0.170 nan 8.300 nan 0.000 0.452 145 V N 3.303 122.892 119.914 -0.542 0.000 2.383 145 V HA 0.204 4.325 4.120 0.002 0.000 0.275 145 V C -0.867 174.873 176.094 -0.590 0.000 1.036 145 V CA -0.890 61.163 62.300 -0.411 0.000 0.889 145 V CB 0.475 32.169 31.823 -0.214 0.000 0.985 145 V HN 0.618 nan 8.190 nan 0.000 0.459 146 W N 3.847 125.178 121.300 0.051 0.000 2.376 146 W HA 0.512 5.173 4.660 0.002 0.000 0.312 146 W C 0.182 176.726 176.519 0.041 0.000 1.060 146 W CA -0.663 56.712 57.345 0.051 0.000 1.221 146 W CB 0.736 30.258 29.460 0.104 0.000 1.281 146 W HN 0.390 nan 8.180 nan 0.000 0.456 147 N N 4.386 123.193 118.700 0.178 0.000 2.485 147 N HA 0.239 4.980 4.740 0.002 0.000 0.243 147 N C -0.667 174.893 175.510 0.082 0.000 0.987 147 N CA -0.400 52.699 53.050 0.080 0.000 0.940 147 N CB 1.192 39.743 38.487 0.108 0.000 1.122 147 N HN 0.223 nan 8.380 nan 0.000 0.509 148 I N 3.147 123.720 120.570 0.005 0.000 2.322 148 I HA 0.204 4.375 4.170 0.002 0.000 0.292 148 I C -0.055 175.997 176.117 -0.108 0.000 1.060 148 I CA -0.385 60.916 61.300 0.001 0.000 1.309 148 I CB -1.017 36.994 38.000 0.019 0.000 1.415 148 I HN 0.240 nan 8.210 nan 0.000 0.492 149 Y N 3.814 124.099 120.300 -0.026 0.000 2.387 149 Y HA 0.627 5.178 4.550 0.002 0.000 0.336 149 Y C 0.601 176.558 175.900 0.096 0.000 1.067 149 Y CA -0.827 57.307 58.100 0.058 0.000 1.114 149 Y CB 1.827 40.373 38.460 0.142 0.000 1.208 149 Y HN 0.649 nan 8.280 nan 0.000 0.458 150 A N 2.449 125.399 122.820 0.217 0.000 2.301 150 A HA 0.326 4.647 4.320 0.002 0.000 0.298 150 A C 0.520 178.213 177.584 0.181 0.000 1.185 150 A CA -0.641 51.488 52.037 0.152 0.000 0.830 150 A CB 0.303 19.355 19.000 0.087 0.000 1.112 150 A HN 0.909 nan 8.150 nan 0.000 0.508 151 N N 1.243 120.033 118.700 0.149 0.000 2.446 151 N HA -0.039 4.702 4.740 0.002 0.000 0.179 151 N C 0.020 175.579 175.510 0.081 0.000 1.054 151 N CA 0.680 53.800 53.050 0.117 0.000 0.905 151 N CB 0.122 38.665 38.487 0.093 0.000 0.973 151 N HN 0.895 nan 8.380 nan 0.000 0.448 152 N N -0.192 118.553 118.700 0.076 0.000 2.647 152 N HA 0.144 4.885 4.740 0.002 0.000 0.266 152 N C -1.586 173.963 175.510 0.066 0.000 1.373 152 N CA -0.491 52.596 53.050 0.062 0.000 0.807 152 N CB 1.203 39.720 38.487 0.050 0.000 1.513 152 N HN -0.307 nan 8.380 nan 0.000 0.505 153 D N 0.244 120.681 120.400 0.062 0.000 2.382 153 D HA 0.232 4.873 4.640 0.002 0.000 0.245 153 D C -0.295 176.048 176.300 0.072 0.000 1.120 153 D CA 0.013 54.055 54.000 0.069 0.000 0.890 153 D CB 1.578 42.416 40.800 0.063 0.000 1.201 153 D HN 0.221 nan 8.370 nan 0.000 0.433 154 V N 3.125 123.094 119.914 0.092 0.000 2.293 154 V HA 0.135 4.256 4.120 0.002 0.000 0.275 154 V C 0.290 176.461 176.094 0.127 0.000 1.021 154 V CA -0.729 61.637 62.300 0.110 0.000 0.815 154 V CB 1.507 33.411 31.823 0.134 0.000 1.025 154 V HN 0.243 nan 8.190 nan 0.000 0.448 155 V N 5.792 125.761 119.914 0.093 0.000 2.546 155 V HA 0.328 4.449 4.120 0.002 0.000 0.284 155 V C 0.127 176.262 176.094 0.069 0.000 1.050 155 V CA -0.272 62.072 62.300 0.074 0.000 0.981 155 V CB 1.937 33.791 31.823 0.052 0.000 0.990 155 V HN 0.560 nan 8.190 nan 0.000 0.474 156 V N 7.711 127.652 119.914 0.045 0.000 2.313 156 V HA 0.313 4.434 4.120 0.002 0.000 0.278 156 V C -2.264 173.831 176.094 0.003 0.000 1.017 156 V CA -1.919 60.390 62.300 0.015 0.000 0.823 156 V CB 1.537 33.336 31.823 -0.040 0.000 1.010 156 V HN 0.786 nan 8.190 nan 0.000 0.443 157 P HA 0.014 nan 4.420 nan 0.000 0.265 157 P C 0.194 177.488 177.300 -0.011 0.000 1.187 157 P CA 0.374 63.473 63.100 -0.001 0.000 0.766 157 P CB 0.339 32.037 31.700 -0.004 0.000 0.820 158 T N 2.200 116.751 114.554 -0.006 0.000 2.884 158 T HA 0.439 4.790 4.350 0.002 0.000 0.298 158 T C 0.707 175.393 174.700 -0.023 0.000 0.998 158 T CA -0.227 61.870 62.100 -0.006 0.000 1.124 158 T CB -0.251 68.626 68.868 0.014 0.000 0.931 158 T HN 0.427 nan 8.240 nan 0.000 0.531 159 G N 2.685 111.468 108.800 -0.029 0.000 2.543 159 G HA2 0.599 4.560 3.960 0.002 0.000 0.290 159 G HA3 0.599 4.560 3.960 0.002 0.000 0.290 159 G C 0.375 175.232 174.900 -0.071 0.000 1.310 159 G CA -0.443 44.623 45.100 -0.058 0.000 1.025 159 G HN 1.017 nan 8.290 nan 0.000 0.502 160 G N -2.014 106.706 108.800 -0.133 0.000 2.528 160 G HA2 0.428 4.389 3.960 0.002 0.000 0.289 160 G HA3 0.428 4.389 3.960 0.002 0.000 0.289 160 G C 0.071 174.962 174.900 -0.015 0.000 1.192 160 G CA -0.318 44.686 45.100 -0.159 0.000 0.921 160 G HN 0.789 nan 8.290 nan 0.000 0.512 161 c N -0.708 117.965 118.600 0.121 0.000 2.396 161 c HA 0.497 5.068 4.570 0.002 0.000 0.359 161 c C 0.348 174.245 174.090 -0.322 0.000 1.307 161 c CA -0.332 55.917 56.329 -0.134 0.000 2.392 161 c CB 1.150 43.560 42.510 -0.166 0.000 2.245 161 c HN 0.758 nan 8.230 nan 0.000 0.615 162 D N -0.351 119.664 120.400 -0.643 0.000 2.217 162 D HA 0.454 5.095 4.640 0.002 0.000 0.243 162 D C -0.873 175.062 176.300 -0.608 0.000 1.054 162 D CA -0.187 53.426 54.000 -0.645 0.000 0.838 162 D CB 1.216 41.530 40.800 -0.810 0.000 1.162 162 D HN 0.245 nan 8.370 nan 0.000 0.472 163 V N 3.794 123.453 119.914 -0.426 0.000 2.247 163 V HA 0.191 4.312 4.120 0.002 0.000 0.262 163 V C -0.011 175.977 176.094 -0.175 0.000 1.096 163 V CA -0.630 61.438 62.300 -0.387 0.000 0.895 163 V CB 0.318 31.856 31.823 -0.476 0.000 1.141 163 V HN 0.596 nan 8.190 nan 0.000 0.478 164 S N 4.109 119.756 115.700 -0.089 0.000 2.507 164 S HA 0.495 4.966 4.470 0.002 0.000 0.299 164 S C 0.439 175.033 174.600 -0.009 0.000 1.214 164 S CA -0.050 58.158 58.200 0.013 0.000 1.137 164 S CB 0.434 63.704 63.200 0.117 0.000 1.009 164 S HN 0.911 nan 8.310 nan 0.000 0.512 165 A N 3.952 126.764 122.820 -0.013 0.000 2.374 165 A HA 0.553 4.874 4.320 0.002 0.000 0.305 165 A C 0.839 178.418 177.584 -0.008 0.000 1.053 165 A CA -0.990 51.039 52.037 -0.013 0.000 0.726 165 A CB 1.048 20.038 19.000 -0.016 0.000 1.229 165 A HN 0.750 nan 8.150 nan 0.000 0.431 166 R N 0.543 121.038 120.500 -0.008 0.000 2.096 166 R HA 0.022 4.363 4.340 0.002 0.000 0.229 166 R C 0.345 176.641 176.300 -0.007 0.000 1.134 166 R CA 2.035 58.130 56.100 -0.007 0.000 0.917 166 R CB 0.009 30.305 30.300 -0.008 0.000 0.832 166 R HN 0.879 nan 8.270 nan 0.000 0.430 167 D N -3.021 117.374 120.400 -0.010 0.000 3.928 167 D HA -0.101 4.540 4.640 0.002 0.000 0.371 167 D C -1.568 174.725 176.300 -0.011 0.000 1.603 167 D CA -0.338 53.656 54.000 -0.009 0.000 0.908 167 D CB 0.333 41.130 40.800 -0.005 0.000 1.483 167 D HN -0.123 nan 8.370 nan 0.000 0.564 168 V N 2.206 122.116 119.914 -0.008 0.000 2.356 168 V HA 0.271 4.392 4.120 0.002 0.000 0.244 168 V C -0.146 175.944 176.094 -0.007 0.000 1.120 168 V CA 0.710 63.006 62.300 -0.007 0.000 1.181 168 V CB -0.902 30.921 31.823 -0.000 0.000 1.244 168 V HN 0.466 nan 8.190 nan 0.000 0.487 169 T N 6.394 120.939 114.554 -0.016 0.000 2.871 169 T HA 0.091 4.442 4.350 0.002 0.000 0.296 169 T C 0.252 174.944 174.700 -0.012 0.000 0.998 169 T CA 0.011 62.101 62.100 -0.017 0.000 1.162 169 T CB 0.710 69.559 68.868 -0.031 0.000 0.947 169 T HN 0.534 nan 8.240 nan 0.000 0.536 170 V N 4.985 124.899 119.914 -0.002 0.000 2.352 170 V HA 0.084 4.205 4.120 0.002 0.000 0.253 170 V C 1.504 177.602 176.094 0.007 0.000 1.083 170 V CA -0.167 62.141 62.300 0.013 0.000 0.993 170 V CB 0.449 32.286 31.823 0.023 0.000 1.111 170 V HN 1.050 nan 8.190 nan 0.000 0.490 171 T N 5.354 119.903 114.554 -0.007 0.000 3.667 171 T HA 0.089 4.440 4.350 0.002 0.000 0.240 171 T C 1.379 176.110 174.700 0.051 0.000 0.919 171 T CA 0.244 62.315 62.100 -0.049 0.000 0.928 171 T CB -0.715 68.064 68.868 -0.148 0.000 1.151 171 T HN 0.605 nan 8.240 nan 0.000 0.644 172 L N 1.917 123.186 121.223 0.076 0.000 2.201 172 L HA 0.151 4.492 4.340 0.002 0.000 0.212 172 L C -1.087 175.876 176.870 0.155 0.000 1.105 172 L CA 0.206 55.118 54.840 0.120 0.000 0.775 172 L CB -0.647 41.460 42.059 0.080 0.000 0.913 172 L HN 0.298 nan 8.230 nan 0.000 0.440 173 P HA -0.107 nan 4.420 nan 0.000 0.225 173 P C -0.731 176.706 177.300 0.228 0.000 1.054 173 P CA 0.232 63.417 63.100 0.141 0.000 1.244 173 P CB -0.868 30.895 31.700 0.105 0.000 1.310 174 D N 1.981 122.460 120.400 0.132 0.000 3.041 174 D HA -0.245 4.396 4.640 0.002 0.000 0.207 174 D C 1.348 177.609 176.300 -0.065 0.000 1.077 174 D CA 0.603 54.642 54.000 0.065 0.000 0.782 174 D CB -0.089 40.737 40.800 0.044 0.000 1.169 174 D HN 0.372 nan 8.370 nan 0.000 0.517 175 Y N 4.075 124.132 120.300 -0.405 0.000 2.725 175 Y HA -0.374 4.177 4.550 0.002 0.000 0.225 175 Y C -1.132 174.403 175.900 -0.609 0.000 1.436 175 Y CA 2.790 60.401 58.100 -0.815 0.000 0.920 175 Y CB -1.626 36.576 38.460 -0.430 0.000 0.673 175 Y HN 0.557 nan 8.280 nan 0.000 0.564 176 P HA 0.125 nan 4.420 nan 0.000 0.230 176 P C 0.890 178.100 177.300 -0.150 0.000 1.168 176 P CA 1.244 63.964 63.100 -0.633 0.000 0.793 176 P CB -0.345 31.165 31.700 -0.316 0.000 0.851 177 G N 0.972 109.780 108.800 0.015 0.000 2.630 177 G HA2 0.285 4.246 3.960 0.002 0.000 0.236 177 G HA3 0.285 4.246 3.960 0.002 0.000 0.236 177 G C -0.288 174.690 174.900 0.130 0.000 1.248 177 G CA 0.183 45.345 45.100 0.103 0.000 0.844 177 G HN 0.369 nan 8.290 nan 0.000 0.588 178 S N -0.862 114.857 115.700 0.031 0.000 2.575 178 S HA 0.632 5.103 4.470 0.002 0.000 0.278 178 S C -0.515 174.067 174.600 -0.029 0.000 1.139 178 S CA -0.188 57.993 58.200 -0.031 0.000 0.954 178 S CB 1.565 64.749 63.200 -0.026 0.000 1.054 178 S HN 1.735 nan 8.310 nan 0.000 0.483 179 V N -0.496 119.386 119.914 -0.053 0.000 3.096 179 V HA 0.915 5.036 4.120 0.002 0.000 0.319 179 V C -2.882 173.191 176.094 -0.036 0.000 1.103 179 V CA -2.739 59.540 62.300 -0.035 0.000 1.016 179 V CB 1.652 33.455 31.823 -0.034 0.000 1.090 179 V HN 0.831 nan 8.190 nan 0.000 0.449 180 P HA 0.525 nan 4.420 nan 0.000 0.284 180 P C -0.948 176.336 177.300 -0.026 0.000 1.258 180 P CA -0.432 62.655 63.100 -0.021 0.000 0.824 180 P CB 1.547 33.239 31.700 -0.013 0.000 1.038 181 I N 3.303 123.856 120.570 -0.028 0.000 2.359 181 I HA 0.253 4.424 4.170 0.002 0.000 0.284 181 I C -2.263 173.838 176.117 -0.027 0.000 1.018 181 I CA -2.657 58.623 61.300 -0.032 0.000 1.173 181 I CB 1.538 39.512 38.000 -0.042 0.000 1.326 181 I HN 0.048 nan 8.210 nan 0.000 0.462 182 P HA 0.265 nan 4.420 nan 0.000 0.270 182 P C -0.865 176.424 177.300 -0.019 0.000 1.242 182 P CA 0.053 63.143 63.100 -0.017 0.000 0.768 182 P CB 0.459 32.151 31.700 -0.013 0.000 0.820 183 L N 3.409 124.620 121.223 -0.020 0.000 2.737 183 L HA 0.384 4.725 4.340 0.002 0.000 0.261 183 L C -0.756 176.103 176.870 -0.017 0.000 0.949 183 L CA -0.080 54.748 54.840 -0.020 0.000 0.952 183 L CB 1.597 43.639 42.059 -0.029 0.000 1.337 183 L HN 0.382 nan 8.230 nan 0.000 0.430 184 T N 0.946 115.493 114.554 -0.012 0.000 2.907 184 T HA 0.854 5.205 4.350 0.002 0.000 0.290 184 T C -0.551 174.123 174.700 -0.043 0.000 1.066 184 T CA -0.690 61.408 62.100 -0.004 0.000 1.012 184 T CB 2.209 71.093 68.868 0.027 0.000 1.184 184 T HN 0.519 nan 8.240 nan 0.000 0.522 185 V N -0.620 119.266 119.914 -0.048 0.000 2.888 185 V HA 0.888 5.009 4.120 0.002 0.000 0.309 185 V C -1.491 174.581 176.094 -0.037 0.000 1.114 185 V CA -1.448 60.748 62.300 -0.173 0.000 0.940 185 V CB 0.981 32.601 31.823 -0.340 0.000 1.021 185 V HN 1.232 nan 8.190 nan 0.000 0.426 186 Y N 0.832 121.065 120.300 -0.113 0.000 2.553 186 Y HA 0.937 5.488 4.550 0.001 0.000 0.347 186 Y C -0.649 175.213 175.900 -0.063 0.000 1.019 186 Y CA -1.331 56.726 58.100 -0.071 0.000 1.032 186 Y CB 1.597 40.024 38.460 -0.055 0.000 1.284 186 Y HN 0.771 nan 8.280 nan 0.000 0.466 187 c N 2.019 120.657 118.600 0.063 0.000 2.441 187 c HA 0.705 5.276 4.570 0.002 0.000 0.318 187 c C 1.467 175.617 174.090 0.101 0.000 1.222 187 c CA -0.120 56.217 56.329 0.013 0.000 1.474 187 c CB 0.928 43.443 42.510 0.008 0.000 2.125 187 c HN 1.155 nan 8.230 nan 0.000 0.479 188 A N 2.095 124.968 122.820 0.088 0.000 1.978 188 A HA -0.076 4.245 4.320 0.002 0.000 0.220 188 A C 0.832 178.443 177.584 0.046 0.000 1.170 188 A CA 1.699 53.784 52.037 0.079 0.000 0.636 188 A CB -0.069 18.961 19.000 0.050 0.000 0.810 188 A HN 0.775 nan 8.150 nan 0.000 0.448 189 K N 0.353 120.776 120.400 0.038 0.000 2.463 189 K HA 0.328 4.649 4.320 0.002 0.000 0.255 189 K C -0.469 176.153 176.600 0.037 0.000 0.942 189 K CA -0.276 56.029 56.287 0.031 0.000 0.814 189 K CB 1.579 34.093 32.500 0.024 0.000 1.122 189 K HN 0.197 nan 8.250 nan 0.000 0.425 190 S N 3.357 119.077 115.700 0.033 0.000 2.558 190 S HA 0.024 4.495 4.470 0.002 0.000 0.291 190 S C -0.206 174.415 174.600 0.034 0.000 1.306 190 S CA 0.462 58.681 58.200 0.032 0.000 1.056 190 S CB 0.177 63.393 63.200 0.027 0.000 0.836 190 S HN 0.569 nan 8.310 nan 0.000 0.504 191 Q N 2.384 122.202 119.800 0.031 0.000 2.647 191 Q HA 0.371 4.712 4.340 0.002 0.000 0.283 191 Q C -1.815 174.195 176.000 0.016 0.000 0.943 191 Q CA -1.181 54.643 55.803 0.035 0.000 0.813 191 Q CB 0.415 29.190 28.738 0.062 0.000 1.477 191 Q HN 0.591 nan 8.270 nan 0.000 0.393 192 N N 1.391 120.102 118.700 0.018 0.000 2.470 192 N HA 0.414 5.155 4.740 0.002 0.000 0.268 192 N C -0.832 174.662 175.510 -0.028 0.000 1.136 192 N CA 0.133 53.187 53.050 0.007 0.000 0.961 192 N CB 0.770 39.268 38.487 0.018 0.000 1.067 192 N HN 0.447 nan 8.380 nan 0.000 0.468 193 L N 0.501 121.705 121.223 -0.032 0.000 2.323 193 L HA 0.788 5.129 4.340 0.002 0.000 0.265 193 L C 0.714 177.595 176.870 0.019 0.000 1.012 193 L CA -0.953 53.847 54.840 -0.066 0.000 0.820 193 L CB 2.248 44.272 42.059 -0.059 0.000 1.334 193 L HN 0.520 nan 8.230 nan 0.000 0.427 194 G N 0.251 109.065 108.800 0.023 0.000 2.690 194 G HA2 0.640 4.601 3.960 0.002 0.000 0.293 194 G HA3 0.640 4.601 3.960 0.002 0.000 0.293 194 G C -2.205 172.706 174.900 0.019 0.000 1.399 194 G CA -0.323 44.799 45.100 0.037 0.000 0.890 194 G HN 0.532 nan 8.290 nan 0.000 0.485 195 Y N -0.757 119.411 120.300 -0.219 0.000 2.625 195 Y HA 0.855 5.406 4.550 0.002 0.000 0.338 195 Y C -1.490 174.288 175.900 -0.202 0.000 1.123 195 Y CA -2.308 55.532 58.100 -0.432 0.000 1.046 195 Y CB 1.630 39.570 38.460 -0.867 0.000 1.299 195 Y HN 1.133 nan 8.280 nan 0.000 0.464 196 Y N 0.359 120.532 120.300 -0.211 0.000 2.581 196 Y HA 0.760 5.311 4.550 0.001 0.000 0.337 196 Y C -2.080 173.797 175.900 -0.038 0.000 1.108 196 Y CA -2.303 55.677 58.100 -0.199 0.000 1.033 196 Y CB 0.924 39.302 38.460 -0.136 0.000 1.318 196 Y HN 0.807 nan 8.280 nan 0.000 0.459 197 L N 3.207 124.597 121.223 0.278 0.000 2.399 197 L HA 0.833 5.174 4.340 0.002 0.000 0.265 197 L C -0.065 177.028 176.870 0.372 0.000 1.089 197 L CA -0.802 54.178 54.840 0.233 0.000 0.802 197 L CB 1.828 44.014 42.059 0.211 0.000 1.180 197 L HN 0.936 nan 8.230 nan 0.000 0.454 198 S N 0.024 115.890 115.700 0.277 0.000 2.533 198 S HA 0.924 5.395 4.470 0.002 0.000 0.271 198 S C -0.654 174.134 174.600 0.315 0.000 1.143 198 S CA -0.196 58.192 58.200 0.313 0.000 0.891 198 S CB 2.152 65.521 63.200 0.281 0.000 1.105 198 S HN 1.172 nan 8.310 nan 0.000 0.468 199 G N 0.772 109.810 108.800 0.397 0.000 2.336 199 G HA2 0.401 4.362 3.960 0.002 0.000 0.300 199 G HA3 0.401 4.362 3.960 0.002 0.000 0.300 199 G C -0.976 174.111 174.900 0.313 0.000 1.375 199 G CA -0.581 44.747 45.100 0.381 0.000 0.885 199 G HN 0.900 nan 8.290 nan 0.000 0.599 200 T N 1.557 116.249 114.554 0.229 0.000 2.853 200 T HA 0.517 4.868 4.350 0.002 0.000 0.298 200 T C 0.418 175.129 174.700 0.019 0.000 0.978 200 T CA 0.639 62.801 62.100 0.104 0.000 1.152 200 T CB 0.954 69.877 68.868 0.091 0.000 0.914 200 T HN 0.582 nan 8.240 nan 0.000 0.539 201 T N 1.809 116.303 114.554 -0.101 0.000 2.940 201 T HA 0.581 4.932 4.350 0.002 0.000 0.288 201 T C 0.780 175.407 174.700 -0.121 0.000 1.033 201 T CA -0.529 61.432 62.100 -0.232 0.000 1.033 201 T CB 1.398 70.078 68.868 -0.312 0.000 1.079 201 T HN 0.597 nan 8.240 nan 0.000 0.496 202 A N 1.894 124.642 122.820 -0.120 0.000 2.508 202 A HA 0.368 4.689 4.320 0.002 0.000 0.257 202 A C 0.090 177.640 177.584 -0.056 0.000 1.226 202 A CA -0.355 51.647 52.037 -0.059 0.000 0.947 202 A CB 0.099 19.085 19.000 -0.023 0.000 1.079 202 A HN 0.796 nan 8.150 nan 0.000 0.531 203 D N -2.528 117.823 120.400 -0.082 0.000 2.552 203 D HA 0.493 5.134 4.640 0.002 0.000 0.239 203 D C 0.678 176.939 176.300 -0.066 0.000 1.139 203 D CA 0.068 54.031 54.000 -0.062 0.000 0.914 203 D CB 1.386 42.151 40.800 -0.058 0.000 1.461 203 D HN -0.071 nan 8.370 nan 0.000 0.462 204 A N 0.513 123.305 122.820 -0.048 0.000 2.015 204 A HA 0.103 4.424 4.320 0.002 0.000 0.219 204 A C 1.869 179.422 177.584 -0.051 0.000 1.163 204 A CA 1.736 53.747 52.037 -0.045 0.000 0.646 204 A CB -0.994 17.987 19.000 -0.032 0.000 0.806 204 A HN 0.684 nan 8.150 nan 0.000 0.448 205 G N -1.017 107.750 108.800 -0.054 0.000 2.920 205 G HA2 -0.025 3.936 3.960 0.002 0.000 0.208 205 G HA3 -0.025 3.936 3.960 0.002 0.000 0.208 205 G C 0.585 175.436 174.900 -0.080 0.000 1.159 205 G CA 0.488 45.555 45.100 -0.055 0.000 0.784 205 G HN 0.725 nan 8.290 nan 0.000 0.535 206 N N -0.105 118.530 118.700 -0.107 0.000 2.721 206 N HA -0.269 4.472 4.740 0.002 0.000 0.249 206 N C 0.962 176.332 175.510 -0.233 0.000 1.072 206 N CA 0.695 53.648 53.050 -0.162 0.000 0.710 206 N CB -0.873 37.541 38.487 -0.123 0.000 0.993 206 N HN 0.498 nan 8.380 nan 0.000 0.547 207 S N -0.944 114.626 115.700 -0.218 0.000 2.900 207 S HA 0.361 4.832 4.470 0.002 0.000 0.253 207 S C 0.071 174.542 174.600 -0.214 0.000 1.029 207 S CA -0.535 57.538 58.200 -0.212 0.000 1.096 207 S CB 0.297 63.461 63.200 -0.061 0.000 1.067 207 S HN 0.291 nan 8.310 nan 0.000 0.610 208 I N 2.574 122.983 120.570 -0.268 0.000 2.390 208 I HA 0.443 4.614 4.170 0.002 0.000 0.283 208 I C -1.079 174.910 176.117 -0.213 0.000 1.016 208 I CA -0.838 60.389 61.300 -0.122 0.000 1.151 208 I CB 0.944 38.922 38.000 -0.037 0.000 1.293 208 I HN 0.090 nan 8.210 nan 0.000 0.458 209 F N 4.139 124.105 119.950 0.027 0.000 2.506 209 F HA 0.126 4.654 4.527 0.001 0.000 0.371 209 F C 1.496 177.317 175.800 0.035 0.000 1.078 209 F CA 0.080 58.097 58.000 0.028 0.000 1.195 209 F CB 0.384 39.398 39.000 0.023 0.000 1.099 209 F HN 0.375 nan 8.300 nan 0.000 0.548 210 T N 3.440 118.072 114.554 0.130 0.000 2.903 210 T HA -0.211 4.140 4.350 0.002 0.000 0.299 210 T C 0.414 175.187 174.700 0.122 0.000 1.041 210 T CA 0.173 62.333 62.100 0.099 0.000 1.138 210 T CB -0.160 68.752 68.868 0.073 0.000 1.040 210 T HN 0.620 nan 8.240 nan 0.000 0.524 211 N N 2.091 120.849 118.700 0.097 0.000 2.420 211 N HA 0.079 4.820 4.740 0.002 0.000 0.262 211 N C -0.791 174.765 175.510 0.078 0.000 1.144 211 N CA -0.212 52.895 53.050 0.096 0.000 0.952 211 N CB 0.405 38.943 38.487 0.086 0.000 1.081 211 N HN 0.392 nan 8.380 nan 0.000 0.480 212 T N 2.573 117.175 114.554 0.080 0.000 2.842 212 T HA 0.649 5.000 4.350 0.002 0.000 0.308 212 T C -0.845 173.894 174.700 0.067 0.000 1.041 212 T CA -0.396 61.745 62.100 0.068 0.000 0.964 212 T CB 0.933 69.842 68.868 0.068 0.000 0.972 212 T HN 0.699 nan 8.240 nan 0.000 0.460 213 A N 1.980 124.838 122.820 0.064 0.000 2.581 213 A HA 0.706 5.027 4.320 0.002 0.000 0.294 213 A C 0.599 178.228 177.584 0.075 0.000 1.035 213 A CA -0.509 51.572 52.037 0.074 0.000 0.684 213 A CB 0.827 19.875 19.000 0.082 0.000 1.282 213 A HN 0.501 nan 8.150 nan 0.000 0.417 214 S N 0.234 115.994 115.700 0.100 0.000 2.433 214 S HA 0.228 4.699 4.470 0.002 0.000 0.216 214 S C 0.809 175.507 174.600 0.162 0.000 1.031 214 S CA 0.373 58.637 58.200 0.107 0.000 0.931 214 S CB -0.461 62.798 63.200 0.099 0.000 0.875 214 S HN 1.131 nan 8.310 nan 0.000 0.553 215 F N 3.886 123.848 119.950 0.020 0.000 2.292 215 F HA -0.005 4.523 4.527 0.002 0.000 0.369 215 F C 0.598 176.409 175.800 0.018 0.000 1.045 215 F CA 0.419 58.429 58.000 0.018 0.000 0.937 215 F CB -0.344 38.668 39.000 0.020 0.000 0.852 215 F HN 0.285 nan 8.300 nan 0.000 0.521 216 S N 6.185 121.877 115.700 -0.012 0.000 3.509 216 S HA -0.154 4.317 4.470 0.002 0.000 0.314 216 S C -2.202 172.273 174.600 -0.209 0.000 0.844 216 S CA -0.339 57.752 58.200 -0.182 0.000 1.361 216 S CB -0.516 62.471 63.200 -0.355 0.000 1.359 216 S HN 0.633 nan 8.310 nan 0.000 0.501 217 P HA 0.168 nan 4.420 nan 0.000 0.257 217 P C 0.083 177.337 177.300 -0.078 0.000 1.227 217 P CA 0.257 63.322 63.100 -0.058 0.000 0.981 217 P CB -0.077 31.614 31.700 -0.014 0.000 1.044 218 A N 4.269 127.030 122.820 -0.097 0.000 2.701 218 A HA -0.090 4.231 4.320 0.002 0.000 0.290 218 A C 0.871 178.416 177.584 -0.065 0.000 1.534 218 A CA 0.139 52.116 52.037 -0.100 0.000 1.137 218 A CB -0.887 18.058 19.000 -0.092 0.000 1.032 218 A HN 0.621 nan 8.150 nan 0.000 0.580 219 Q N 1.398 121.158 119.800 -0.068 0.000 2.421 219 Q HA 0.367 4.708 4.340 0.002 0.000 0.255 219 Q C 1.247 177.212 176.000 -0.057 0.000 1.013 219 Q CA 1.013 56.788 55.803 -0.046 0.000 0.895 219 Q CB 0.298 29.009 28.738 -0.044 0.000 1.271 219 Q HN 1.518 nan 8.270 nan 0.000 0.460 220 G N 1.163 109.945 108.800 -0.029 0.000 2.195 220 G HA2 -0.241 3.720 3.960 0.002 0.000 0.246 220 G HA3 -0.241 3.720 3.960 0.002 0.000 0.246 220 G C 0.136 175.039 174.900 0.006 0.000 0.984 220 G CA 0.251 45.334 45.100 -0.028 0.000 0.633 220 G HN 0.505 nan 8.290 nan 0.000 0.525 221 V N -0.060 119.879 119.914 0.042 0.000 6.828 221 V HA 0.970 5.091 4.120 0.002 0.000 0.202 221 V C 1.445 177.636 176.094 0.162 0.000 1.630 221 V CA 0.717 63.102 62.300 0.141 0.000 0.797 221 V CB 0.249 32.197 31.823 0.209 0.000 1.738 221 V HN 2.095 nan 8.190 nan 0.000 0.341 222 G N -0.926 108.012 108.800 0.230 0.000 2.453 222 G HA2 0.165 4.126 3.960 0.002 0.000 0.665 222 G HA3 0.165 4.126 3.960 0.002 0.000 0.665 222 G C -1.429 173.599 174.900 0.212 0.000 1.411 222 G CA -0.458 44.757 45.100 0.192 0.000 0.889 222 G HN 0.592 nan 8.290 nan 0.000 0.651 223 V N 1.834 121.851 119.914 0.172 0.000 2.465 223 V HA 0.683 4.804 4.120 0.002 0.000 0.279 223 V C 0.576 176.780 176.094 0.183 0.000 1.045 223 V CA -0.149 62.214 62.300 0.103 0.000 0.938 223 V CB 1.549 33.398 31.823 0.043 0.000 0.986 223 V HN 0.905 nan 8.190 nan 0.000 0.467 224 Q N 3.998 123.867 119.800 0.114 0.000 2.356 224 Q HA 0.615 4.956 4.340 0.002 0.000 0.270 224 Q C -1.719 174.339 176.000 0.098 0.000 1.058 224 Q CA -0.695 55.202 55.803 0.157 0.000 0.802 224 Q CB 2.064 30.862 28.738 0.100 0.000 1.303 224 Q HN 0.687 nan 8.270 nan 0.000 0.444 225 L N 1.966 123.271 121.223 0.137 0.000 2.322 225 L HA 0.617 4.958 4.340 0.002 0.000 0.279 225 L C 0.030 176.944 176.870 0.073 0.000 1.036 225 L CA -0.568 54.315 54.840 0.071 0.000 0.807 225 L CB 1.965 44.057 42.059 0.054 0.000 1.226 225 L HN 0.602 nan 8.230 nan 0.000 0.433 226 T N 1.939 116.519 114.554 0.045 0.000 2.906 226 T HA 0.534 4.885 4.350 0.002 0.000 0.295 226 T C -0.990 173.737 174.700 0.045 0.000 1.061 226 T CA -0.751 61.376 62.100 0.044 0.000 1.000 226 T CB 1.306 70.190 68.868 0.028 0.000 1.103 226 T HN 0.727 nan 8.240 nan 0.000 0.486 227 R N 2.839 123.371 120.500 0.053 0.000 2.358 227 R HA 0.466 4.807 4.340 0.002 0.000 0.309 227 R C -0.314 176.010 176.300 0.041 0.000 1.026 227 R CA -0.634 55.501 56.100 0.058 0.000 0.909 227 R CB -0.420 29.941 30.300 0.101 0.000 1.153 227 R HN 0.878 nan 8.270 nan 0.000 0.515 228 N N 2.058 120.775 118.700 0.029 0.000 2.714 228 N HA -0.259 4.482 4.740 0.002 0.000 0.253 228 N C 0.580 176.102 175.510 0.019 0.000 1.024 228 N CA 0.747 53.810 53.050 0.021 0.000 0.726 228 N CB -0.598 37.903 38.487 0.023 0.000 0.908 228 N HN 1.130 nan 8.380 nan 0.000 0.542 229 G N -1.567 107.244 108.800 0.018 0.000 2.299 229 G HA2 -0.328 3.633 3.960 0.002 0.000 0.237 229 G HA3 -0.328 3.633 3.960 0.002 0.000 0.237 229 G C 0.272 175.183 174.900 0.018 0.000 1.027 229 G CA 0.596 45.705 45.100 0.016 0.000 0.619 229 G HN 0.414 nan 8.290 nan 0.000 0.513 230 T N 2.091 116.658 114.554 0.022 0.000 2.832 230 T HA 0.567 4.918 4.350 0.002 0.000 0.296 230 T C 0.867 175.584 174.700 0.028 0.000 0.968 230 T CA -0.157 61.956 62.100 0.021 0.000 1.107 230 T CB 1.226 70.106 68.868 0.020 0.000 0.916 230 T HN 0.338 nan 8.240 nan 0.000 0.517 231 I N 3.459 124.044 120.570 0.025 0.000 2.575 231 I HA 0.232 4.403 4.170 0.002 0.000 0.285 231 I C 0.184 176.323 176.117 0.036 0.000 1.085 231 I CA -0.147 61.173 61.300 0.034 0.000 1.403 231 I CB 0.685 38.700 38.000 0.025 0.000 1.409 231 I HN 0.481 nan 8.210 nan 0.000 0.557 232 I N 8.198 128.806 120.570 0.064 0.000 2.388 232 I HA 0.265 4.436 4.170 0.002 0.000 0.281 232 I C -2.150 174.027 176.117 0.100 0.000 1.046 232 I CA -1.816 59.524 61.300 0.066 0.000 1.187 232 I CB 0.828 38.886 38.000 0.097 0.000 1.351 232 I HN 0.286 nan 8.210 nan 0.000 0.472 233 P HA 0.195 nan 4.420 nan 0.000 0.277 233 P C -0.242 177.100 177.300 0.069 0.000 1.240 233 P CA -0.376 62.739 63.100 0.026 0.000 0.798 233 P CB 1.055 32.741 31.700 -0.025 0.000 0.979 234 A N 2.509 125.374 122.820 0.075 0.000 2.540 234 A HA 0.017 4.338 4.320 0.002 0.000 0.239 234 A C 0.620 178.230 177.584 0.043 0.000 1.061 234 A CA 0.336 52.475 52.037 0.170 0.000 0.758 234 A CB -1.474 17.599 19.000 0.121 0.000 0.991 234 A HN 0.741 nan 8.150 nan 0.000 0.502 235 N N -0.648 118.074 118.700 0.037 0.000 2.758 235 N HA -0.212 4.529 4.740 0.002 0.000 0.248 235 N C -0.662 174.753 175.510 -0.158 0.000 1.076 235 N CA 1.179 54.114 53.050 -0.192 0.000 0.696 235 N CB -1.292 37.061 38.487 -0.224 0.000 0.979 235 N HN 0.850 nan 8.380 nan 0.000 0.550 236 N N 0.087 118.744 118.700 -0.072 0.000 2.569 236 N HA 0.244 4.985 4.740 0.002 0.000 0.254 236 N C -1.231 174.219 175.510 -0.099 0.000 1.004 236 N CA -0.427 52.574 53.050 -0.083 0.000 0.904 236 N CB 0.987 39.435 38.487 -0.064 0.000 1.165 236 N HN 0.081 nan 8.380 nan 0.000 0.513 237 T N 2.264 116.766 114.554 -0.086 0.000 2.817 237 T HA 0.124 4.475 4.350 0.002 0.000 0.295 237 T C 0.119 174.697 174.700 -0.204 0.000 0.958 237 T CA -0.160 61.882 62.100 -0.098 0.000 1.157 237 T CB 0.406 69.267 68.868 -0.012 0.000 0.898 237 T HN 0.197 nan 8.240 nan 0.000 0.536 238 V N 3.975 123.630 119.914 -0.432 0.000 2.370 238 V HA 0.310 4.431 4.120 0.002 0.000 0.279 238 V C 0.566 176.538 176.094 -0.202 0.000 1.029 238 V CA -0.639 61.419 62.300 -0.404 0.000 0.870 238 V CB 1.625 32.999 31.823 -0.748 0.000 0.984 238 V HN 0.946 nan 8.190 nan 0.000 0.451 239 S N 5.068 120.727 115.700 -0.067 0.000 2.448 239 S HA 0.358 4.829 4.470 0.002 0.000 0.279 239 S C 0.857 175.492 174.600 0.058 0.000 1.195 239 S CA -0.543 57.660 58.200 0.003 0.000 1.051 239 S CB 0.324 63.524 63.200 -0.000 0.000 0.948 239 S HN 0.642 nan 8.310 nan 0.000 0.493 240 L N 5.118 126.400 121.223 0.098 0.000 2.492 240 L HA 0.257 4.598 4.340 0.002 0.000 0.223 240 L C 1.666 178.573 176.870 0.062 0.000 1.132 240 L CA 0.535 55.441 54.840 0.109 0.000 0.850 240 L CB -1.026 41.117 42.059 0.140 0.000 0.966 240 L HN 1.052 nan 8.230 nan 0.000 0.454 241 G N 0.242 109.068 108.800 0.044 0.000 2.525 241 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 241 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 241 G C -0.092 174.824 174.900 0.027 0.000 1.238 241 G CA -0.279 44.840 45.100 0.031 0.000 0.926 241 G HN 0.450 nan 8.290 nan 0.000 0.574 242 A N -0.785 122.050 122.820 0.024 0.000 2.289 242 A HA 0.688 5.009 4.320 0.002 0.000 0.298 242 A C 0.052 177.649 177.584 0.022 0.000 1.208 242 A CA 0.261 52.311 52.037 0.021 0.000 0.845 242 A CB 1.155 20.167 19.000 0.021 0.000 1.125 242 A HN 1.782 nan 8.150 nan 0.000 0.517 243 V N 2.937 122.861 119.914 0.017 0.000 2.448 243 V HA 0.704 4.825 4.120 0.002 0.000 0.295 243 V C 0.853 176.962 176.094 0.025 0.000 1.025 243 V CA 0.311 62.622 62.300 0.018 0.000 0.859 243 V CB 1.275 33.097 31.823 -0.001 0.000 0.988 243 V HN 1.181 nan 8.190 nan 0.000 0.431 244 G N 2.219 111.042 108.800 0.039 0.000 3.234 244 G HA2 0.375 4.336 3.960 0.002 0.000 0.159 244 G HA3 0.375 4.336 3.960 0.002 0.000 0.159 244 G C 1.082 176.031 174.900 0.082 0.000 1.175 244 G CA 0.562 45.691 45.100 0.049 0.000 0.900 244 G HN 0.648 nan 8.290 nan 0.000 0.621 245 T N -1.083 113.509 114.554 0.063 0.000 2.915 245 T HA 0.065 4.416 4.350 0.002 0.000 0.269 245 T C 1.092 175.808 174.700 0.027 0.000 1.071 245 T CA 1.131 63.267 62.100 0.060 0.000 1.132 245 T CB -0.197 68.682 68.868 0.018 0.000 0.878 245 T HN 0.208 nan 8.240 nan 0.000 0.479 246 S N 2.033 117.749 115.700 0.026 0.000 2.452 246 S HA 0.687 5.158 4.470 0.002 0.000 0.284 246 S C 0.433 175.059 174.600 0.043 0.000 1.171 246 S CA -0.856 57.348 58.200 0.006 0.000 1.064 246 S CB 0.984 64.185 63.200 0.002 0.000 0.967 246 S HN 0.738 nan 8.310 nan 0.000 0.484 247 A N 3.341 126.185 122.820 0.041 0.000 2.555 247 A HA 0.376 4.697 4.320 0.002 0.000 0.233 247 A C -0.060 177.553 177.584 0.048 0.000 1.060 247 A CA -0.144 51.945 52.037 0.087 0.000 0.759 247 A CB 0.057 19.100 19.000 0.071 0.000 0.995 247 A HN 0.664 nan 8.150 nan 0.000 0.506 248 V N 2.319 122.260 119.914 0.045 0.000 2.444 248 V HA 0.383 4.504 4.120 0.002 0.000 0.294 248 V C 0.490 176.595 176.094 0.018 0.000 1.022 248 V CA -0.418 61.899 62.300 0.028 0.000 0.850 248 V CB 1.660 33.502 31.823 0.031 0.000 0.992 248 V HN 0.981 nan 8.190 nan 0.000 0.426 249 S N 4.204 119.911 115.700 0.013 0.000 2.523 249 S HA 0.396 4.867 4.470 0.002 0.000 0.275 249 S C 1.051 175.650 174.600 -0.003 0.000 1.281 249 S CA -0.597 57.605 58.200 0.002 0.000 1.050 249 S CB 0.563 63.764 63.200 0.002 0.000 0.937 249 S HN 0.622 nan 8.310 nan 0.000 0.492 250 L N 4.273 125.478 121.223 -0.031 0.000 2.465 250 L HA 0.163 4.504 4.340 0.002 0.000 0.224 250 L C 1.721 178.587 176.870 -0.007 0.000 1.145 250 L CA 0.474 55.280 54.840 -0.058 0.000 0.834 250 L CB -1.099 40.827 42.059 -0.222 0.000 0.944 250 L HN 1.005 nan 8.230 nan 0.000 0.451 251 G N 1.577 110.373 108.800 -0.006 0.000 2.333 251 G HA2 -0.269 3.692 3.960 0.002 0.000 0.296 251 G HA3 -0.269 3.692 3.960 0.002 0.000 0.296 251 G C -0.098 174.807 174.900 0.009 0.000 1.059 251 G CA -0.080 45.024 45.100 0.006 0.000 1.050 251 G HN 0.231 nan 8.290 nan 0.000 0.508 252 L N -0.143 121.075 121.223 -0.008 0.000 2.357 252 L HA 0.760 5.101 4.340 0.002 0.000 0.273 252 L C 0.599 177.462 176.870 -0.012 0.000 1.080 252 L CA -0.495 54.342 54.840 -0.006 0.000 0.803 252 L CB 1.932 43.974 42.059 -0.029 0.000 1.174 252 L HN 0.198 nan 8.230 nan 0.000 0.443 253 T N 1.374 115.922 114.554 -0.010 0.000 2.971 253 T HA 0.547 4.898 4.350 0.002 0.000 0.304 253 T C -0.594 174.084 174.700 -0.036 0.000 1.038 253 T CA -0.506 61.580 62.100 -0.024 0.000 1.007 253 T CB 1.846 70.705 68.868 -0.015 0.000 1.055 253 T HN 0.649 nan 8.240 nan 0.000 0.451 254 A N 4.022 126.802 122.820 -0.068 0.000 2.328 254 A HA 0.718 5.039 4.320 0.002 0.000 0.284 254 A C 0.032 177.531 177.584 -0.141 0.000 1.160 254 A CA -0.528 51.445 52.037 -0.107 0.000 0.818 254 A CB 0.269 19.180 19.000 -0.148 0.000 1.087 254 A HN 0.806 nan 8.150 nan 0.000 0.504 255 N N 0.731 119.353 118.700 -0.130 0.000 2.229 255 N HA 0.367 5.108 4.740 0.002 0.000 0.298 255 N C -1.714 173.725 175.510 -0.118 0.000 1.114 255 N CA -0.250 52.733 53.050 -0.111 0.000 0.776 255 N CB 1.588 40.063 38.487 -0.019 0.000 1.501 255 N HN 0.618 nan 8.380 nan 0.000 0.474 256 Y N 0.640 120.921 120.300 -0.031 0.000 2.304 256 Y HA 0.506 5.057 4.550 0.002 0.000 0.328 256 Y C 0.617 176.524 175.900 0.012 0.000 1.123 256 Y CA -0.394 57.702 58.100 -0.005 0.000 1.218 256 Y CB 1.230 39.642 38.460 -0.081 0.000 1.207 256 Y HN 0.504 nan 8.280 nan 0.000 0.495 257 A N 3.714 126.671 122.820 0.228 0.000 2.469 257 A HA 0.790 5.111 4.320 0.002 0.000 0.299 257 A C -0.928 176.760 177.584 0.175 0.000 1.098 257 A CA -1.165 50.964 52.037 0.154 0.000 0.737 257 A CB 1.345 20.405 19.000 0.100 0.000 1.312 257 A HN 0.834 nan 8.150 nan 0.000 0.414 258 R N 0.452 121.033 120.500 0.136 0.000 2.312 258 R HA 0.459 4.800 4.340 0.002 0.000 0.311 258 R C 0.886 177.224 176.300 0.064 0.000 1.004 258 R CA 0.261 56.428 56.100 0.113 0.000 0.902 258 R CB 1.424 31.783 30.300 0.099 0.000 1.073 258 R HN 0.944 nan 8.270 nan 0.000 0.457 259 T N -0.719 113.865 114.554 0.050 0.000 3.207 259 T HA 0.103 4.454 4.350 0.002 0.000 0.229 259 T C 1.546 176.253 174.700 0.011 0.000 0.999 259 T CA 0.483 62.598 62.100 0.025 0.000 1.386 259 T CB -0.583 68.299 68.868 0.022 0.000 1.130 259 T HN 0.528 nan 8.240 nan 0.000 0.435 260 G N 0.616 109.419 108.800 0.005 0.000 2.830 260 G HA2 0.437 4.398 3.960 0.002 0.000 0.172 260 G HA3 0.437 4.398 3.960 0.002 0.000 0.172 260 G C 1.048 175.945 174.900 -0.006 0.000 1.782 260 G CA 0.489 45.587 45.100 -0.004 0.000 0.900 260 G HN 0.815 nan 8.290 nan 0.000 0.389 261 G N -1.292 107.499 108.800 -0.015 0.000 2.465 261 G HA2 0.287 4.248 3.960 0.002 0.000 0.178 261 G HA3 0.287 4.248 3.960 0.002 0.000 0.178 261 G C 0.202 175.081 174.900 -0.034 0.000 1.591 261 G CA 0.198 45.287 45.100 -0.018 0.000 0.689 261 G HN 0.530 nan 8.290 nan 0.000 0.708 262 Q N 1.402 121.177 119.800 -0.042 0.000 2.262 262 Q HA 0.442 4.783 4.340 0.002 0.000 0.272 262 Q C -0.101 175.845 176.000 -0.089 0.000 1.076 262 Q CA 0.045 55.811 55.803 -0.062 0.000 0.905 262 Q CB 1.012 29.718 28.738 -0.053 0.000 1.182 262 Q HN 0.120 nan 8.270 nan 0.000 0.390 263 V N 4.143 123.975 119.914 -0.137 0.000 2.834 263 V HA 0.456 4.577 4.120 0.002 0.000 0.301 263 V C 0.161 176.134 176.094 -0.202 0.000 1.066 263 V CA -0.196 61.976 62.300 -0.213 0.000 1.052 263 V CB 1.704 33.288 31.823 -0.399 0.000 1.021 263 V HN 0.889 nan 8.190 nan 0.000 0.480 264 T N 2.240 116.676 114.554 -0.197 0.000 2.916 264 T HA 0.644 4.995 4.350 0.002 0.000 0.305 264 T C -0.084 174.514 174.700 -0.169 0.000 1.119 264 T CA -0.161 61.843 62.100 -0.159 0.000 1.008 264 T CB 1.737 70.538 68.868 -0.111 0.000 1.129 264 T HN 1.011 nan 8.240 nan 0.000 0.480 265 A N 1.337 124.066 122.820 -0.151 0.000 2.492 265 A HA 0.727 5.048 4.320 0.002 0.000 0.236 265 A C 1.016 178.501 177.584 -0.166 0.000 1.078 265 A CA 0.794 52.743 52.037 -0.148 0.000 0.773 265 A CB -0.633 18.296 19.000 -0.119 0.000 1.023 265 A HN 1.765 nan 8.150 nan 0.000 0.504 266 G N 0.373 109.058 108.800 -0.192 0.000 2.334 266 G HA2 0.040 4.001 3.960 0.002 0.000 0.315 266 G HA3 0.040 4.001 3.960 0.002 0.000 0.315 266 G C -0.814 173.953 174.900 -0.222 0.000 1.284 266 G CA -0.441 44.486 45.100 -0.288 0.000 0.985 266 G HN 0.948 nan 8.290 nan 0.000 0.504 267 N N -1.279 117.266 118.700 -0.259 0.000 2.515 267 N HA 0.530 5.271 4.740 0.002 0.000 0.279 267 N C -0.787 174.729 175.510 0.010 0.000 1.164 267 N CA -0.410 52.593 53.050 -0.077 0.000 0.982 267 N CB 1.992 40.475 38.487 -0.007 0.000 1.170 267 N HN 0.347 nan 8.380 nan 0.000 0.474 268 V N 1.982 121.951 119.914 0.091 0.000 2.419 268 V HA 0.261 4.382 4.120 0.002 0.000 0.287 268 V C -0.594 175.583 176.094 0.138 0.000 1.017 268 V CA -0.560 61.825 62.300 0.142 0.000 0.844 268 V CB 1.223 33.207 31.823 0.268 0.000 1.011 268 V HN 0.671 nan 8.190 nan 0.000 0.429 269 Q N 1.935 121.797 119.800 0.104 0.000 2.387 269 Q HA 0.855 5.196 4.340 0.002 0.000 0.273 269 Q C -0.809 175.236 176.000 0.074 0.000 1.089 269 Q CA -0.530 55.322 55.803 0.083 0.000 0.824 269 Q CB 2.692 31.476 28.738 0.077 0.000 1.367 269 Q HN 0.705 nan 8.270 nan 0.000 0.443 270 S N 1.126 116.856 115.700 0.050 0.000 2.543 270 S HA 0.617 5.088 4.470 0.002 0.000 0.274 270 S C -1.777 172.826 174.600 0.004 0.000 1.149 270 S CA -0.695 57.532 58.200 0.046 0.000 0.866 270 S CB 0.886 64.127 63.200 0.068 0.000 1.111 270 S HN 0.552 nan 8.310 nan 0.000 0.457 271 I N 2.284 122.856 120.570 0.003 0.000 2.418 271 I HA 0.653 4.824 4.170 0.002 0.000 0.287 271 I C -1.084 174.982 176.117 -0.086 0.000 1.008 271 I CA -0.862 60.419 61.300 -0.031 0.000 1.104 271 I CB 1.354 39.355 38.000 0.001 0.000 1.264 271 I HN 0.480 nan 8.210 nan 0.000 0.438 272 I N 4.432 124.898 120.570 -0.174 0.000 2.569 272 I HA 0.590 4.761 4.170 0.002 0.000 0.296 272 I C 0.496 176.505 176.117 -0.179 0.000 1.028 272 I CA -0.710 60.399 61.300 -0.318 0.000 1.082 272 I CB 2.309 39.959 38.000 -0.583 0.000 1.264 272 I HN 0.772 nan 8.210 nan 0.000 0.429 273 G N 4.509 113.233 108.800 -0.127 0.000 2.348 273 G HA2 0.578 4.539 3.960 0.002 0.000 0.312 273 G HA3 0.578 4.539 3.960 0.002 0.000 0.312 273 G C -0.845 174.011 174.900 -0.073 0.000 1.126 273 G CA -0.314 44.753 45.100 -0.055 0.000 0.865 273 G HN 0.334 nan 8.290 nan 0.000 0.474 274 V N 1.944 121.810 119.914 -0.080 0.000 2.378 274 V HA 0.422 4.543 4.120 0.002 0.000 0.288 274 V C 0.057 176.035 176.094 -0.193 0.000 1.016 274 V CA -0.650 61.565 62.300 -0.142 0.000 0.840 274 V CB 1.412 33.151 31.823 -0.140 0.000 0.994 274 V HN 0.707 nan 8.190 nan 0.000 0.431 275 T N 5.914 120.224 114.554 -0.406 0.000 2.770 275 T HA 0.541 4.892 4.350 0.002 0.000 0.297 275 T C -0.419 173.973 174.700 -0.512 0.000 0.997 275 T CA -0.052 61.765 62.100 -0.471 0.000 0.949 275 T CB 0.102 68.453 68.868 -0.862 0.000 0.941 275 T HN 0.303 nan 8.240 nan 0.000 0.457 276 F N 2.795 122.655 119.950 -0.151 0.000 2.445 276 F HA 0.362 4.890 4.527 0.001 0.000 0.359 276 F C 0.488 176.227 175.800 -0.101 0.000 1.101 276 F CA -0.706 57.216 58.000 -0.129 0.000 1.177 276 F CB 0.701 39.606 39.000 -0.158 0.000 1.110 276 F HN 0.186 nan 8.300 nan 0.000 0.522 277 V N 4.994 124.905 119.914 -0.005 0.000 2.407 277 V HA 0.214 4.335 4.120 0.002 0.000 0.278 277 V C -0.540 175.547 176.094 -0.013 0.000 1.037 277 V CA -1.006 61.338 62.300 0.073 0.000 0.900 277 V CB 0.481 32.358 31.823 0.090 0.000 0.983 277 V HN 0.433 nan 8.190 nan 0.000 0.459 278 Y N 2.933 123.280 120.300 0.078 0.000 2.313 278 Y HA 0.381 4.932 4.550 0.002 0.000 0.332 278 Y C 0.635 176.565 175.900 0.050 0.000 1.071 278 Y CA -0.083 58.053 58.100 0.060 0.000 1.169 278 Y CB 0.975 39.459 38.460 0.040 0.000 1.192 278 Y HN 0.648 nan 8.280 nan 0.000 0.487 279 Q N 0.000 119.894 119.800 0.156 0.000 2.315 279 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 279 Q CA 0.000 55.868 55.803 0.108 0.000 1.022 279 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481