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_F 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 0.000 175.738 175.800 -0.103 0.000 0.967 1 F CA 0.000 57.961 58.000 -0.064 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 2 A N 3.762 126.001 122.820 -0.967 0.000 2.587 2 A HA 0.897 5.217 4.320 0.000 0.000 0.293 2 A C -1.592 175.493 177.584 -0.832 0.000 1.087 2 A CA -0.614 51.081 52.037 -0.570 0.000 0.692 2 A CB 1.433 20.284 19.000 -0.248 0.000 1.291 2 A HN 0.974 nan 8.150 nan 0.000 0.407 3 c N 0.391 118.814 118.600 -0.296 0.000 2.971 3 c HA 0.919 5.489 4.570 0.000 0.000 0.310 3 c C -0.357 173.828 174.090 0.158 0.000 1.285 3 c CA -0.722 55.526 56.329 -0.136 0.000 1.593 3 c CB 1.926 44.445 42.510 0.015 0.000 2.076 3 c HN 1.055 nan 8.230 nan 0.000 0.472 4 K N -0.318 120.201 120.400 0.198 0.000 2.509 4 K HA 0.719 5.039 4.320 0.000 0.000 0.266 4 K C -1.275 175.478 176.600 0.256 0.000 0.987 4 K CA -0.223 56.206 56.287 0.236 0.000 0.868 4 K CB 1.729 34.326 32.500 0.161 0.000 1.421 4 K HN 0.486 nan 8.250 nan 0.000 0.444 5 T N 0.455 115.159 114.554 0.250 0.000 2.829 5 T HA 0.390 4.740 4.350 0.000 0.000 0.282 5 T C 1.108 175.933 174.700 0.207 0.000 0.990 5 T CA -0.040 62.192 62.100 0.219 0.000 1.028 5 T CB 1.287 70.298 68.868 0.239 0.000 0.951 5 T HN 0.672 nan 8.240 nan 0.000 0.460 6 A N 4.103 127.067 122.820 0.240 0.000 2.084 6 A HA -0.117 4.203 4.320 0.000 0.000 0.221 6 A C 2.192 179.856 177.584 0.132 0.000 1.161 6 A CA 1.600 53.758 52.037 0.202 0.000 0.653 6 A CB -0.501 18.654 19.000 0.257 0.000 0.802 6 A HN 0.748 nan 8.150 nan 0.000 0.457 7 N N -1.481 117.308 118.700 0.149 0.000 2.216 7 N HA 0.073 4.813 4.740 0.000 0.000 0.183 7 N C 1.299 176.877 175.510 0.113 0.000 1.017 7 N CA 1.865 54.998 53.050 0.138 0.000 0.861 7 N CB 0.203 38.810 38.487 0.201 0.000 0.986 7 N HN 0.532 nan 8.380 nan 0.000 0.428 8 G N -2.059 106.815 108.800 0.122 0.000 4.003 8 G HA2 -0.135 3.825 3.960 0.000 0.000 0.204 8 G HA3 -0.135 3.825 3.960 0.000 0.000 0.204 8 G C -0.095 174.870 174.900 0.108 0.000 1.077 8 G CA 0.059 45.217 45.100 0.096 0.000 0.872 8 G HN 0.260 nan 8.290 nan 0.000 0.350 9 T N 2.096 116.730 114.554 0.133 0.000 2.946 9 T HA 0.503 4.853 4.350 0.000 0.000 0.311 9 T C 0.394 175.187 174.700 0.156 0.000 1.063 9 T CA 1.057 63.235 62.100 0.131 0.000 1.139 9 T CB 1.368 70.320 68.868 0.139 0.000 0.994 9 T HN 1.263 nan 8.240 nan 0.000 0.547 10 A N 2.623 125.510 122.820 0.112 0.000 2.423 10 A HA 0.826 5.146 4.320 0.000 0.000 0.304 10 A C -0.794 176.823 177.584 0.056 0.000 1.104 10 A CA -0.874 51.234 52.037 0.118 0.000 0.757 10 A CB 1.188 20.239 19.000 0.084 0.000 1.313 10 A HN 0.805 nan 8.150 nan 0.000 0.423 11 I N 2.470 123.085 120.570 0.074 0.000 2.439 11 I HA 0.357 4.527 4.170 0.000 0.000 0.285 11 I C -2.226 173.922 176.117 0.052 0.000 1.021 11 I CA -1.945 59.335 61.300 -0.033 0.000 1.091 11 I CB 2.411 40.350 38.000 -0.102 0.000 1.242 11 I HN 0.530 nan 8.210 nan 0.000 0.439 12 P HA 0.247 nan 4.420 nan 0.000 0.279 12 P C -0.007 177.259 177.300 -0.057 0.000 1.282 12 P CA -0.401 62.680 63.100 -0.031 0.000 0.788 12 P CB 1.104 32.763 31.700 -0.069 0.000 1.139 13 I N -0.114 120.445 120.570 -0.018 0.000 2.826 13 I HA -0.014 4.156 4.170 0.000 0.000 0.295 13 I C 1.734 177.631 176.117 -0.368 0.000 1.213 13 I CA 1.898 63.179 61.300 -0.032 0.000 1.436 13 I CB -0.840 37.178 38.000 0.030 0.000 1.348 13 I HN 0.836 nan 8.210 nan 0.000 0.570 14 G N 3.568 111.859 108.800 -0.848 0.000 2.195 14 G HA2 -0.001 3.959 3.960 0.000 0.000 0.224 14 G HA3 -0.001 3.959 3.960 0.000 0.000 0.224 14 G C 0.543 174.733 174.900 -1.184 0.000 0.990 14 G CA -0.181 43.903 45.100 -1.692 0.000 0.639 14 G HN 1.629 nan 8.290 nan 0.000 0.514 15 G N -1.486 106.683 108.800 -1.052 0.000 2.710 15 G HA2 0.543 4.503 3.960 0.000 0.000 0.668 15 G HA3 0.543 4.503 3.960 0.000 0.000 0.668 15 G C 0.852 175.240 174.900 -0.853 0.000 1.320 15 G CA 0.759 45.064 45.100 -1.325 0.000 0.860 15 G HN 2.671 nan 8.290 nan 0.000 0.538 16 G N -1.888 106.464 108.800 -0.745 0.000 2.373 16 G HA2 0.723 4.683 3.960 0.000 0.000 0.250 16 G HA3 0.723 4.683 3.960 0.000 0.000 0.250 16 G C -0.237 174.383 174.900 -0.466 0.000 1.304 16 G CA 1.031 45.848 45.100 -0.472 0.000 0.948 16 G HN 2.897 nan 8.290 nan 0.000 0.474 17 S N -1.135 114.342 115.700 -0.372 0.000 2.579 17 S HA 1.024 5.494 4.470 0.000 0.000 0.272 17 S C -0.462 173.953 174.600 -0.309 0.000 1.141 17 S CA 0.561 58.529 58.200 -0.386 0.000 0.843 17 S CB 1.708 64.758 63.200 -0.250 0.000 1.122 17 S HN 2.609 nan 8.310 nan 0.000 0.468 18 A N 1.471 124.105 122.820 -0.309 0.000 2.606 18 A HA 0.801 5.121 4.320 0.000 0.000 0.293 18 A C -1.446 176.148 177.584 0.017 0.000 1.082 18 A CA -0.945 51.029 52.037 -0.105 0.000 0.685 18 A CB 1.105 20.086 19.000 -0.032 0.000 1.284 18 A HN 0.722 nan 8.150 nan 0.000 0.408 19 N N -0.222 118.477 118.700 -0.003 0.000 2.498 19 N HA 0.556 5.296 4.740 0.000 0.000 0.287 19 N C -1.028 174.345 175.510 -0.228 0.000 1.097 19 N CA -0.168 52.799 53.050 -0.138 0.000 0.973 19 N CB 1.646 39.897 38.487 -0.393 0.000 1.153 19 N HN 0.361 nan 8.380 nan 0.000 0.472 20 V N 3.196 122.976 119.914 -0.224 0.000 2.409 20 V HA 0.296 4.416 4.120 0.000 0.000 0.290 20 V C -1.056 174.898 176.094 -0.233 0.000 1.017 20 V CA -0.748 61.465 62.300 -0.145 0.000 0.841 20 V CB 0.131 31.988 31.823 0.057 0.000 1.003 20 V HN 0.495 nan 8.190 nan 0.000 0.426 21 Y N 4.221 124.608 120.300 0.144 0.000 2.383 21 Y HA 0.568 5.118 4.550 0.000 0.000 0.344 21 Y C 0.387 176.337 175.900 0.083 0.000 0.986 21 Y CA -0.885 57.288 58.100 0.121 0.000 1.175 21 Y CB 1.503 40.009 38.460 0.077 0.000 1.152 21 Y HN 0.537 nan 8.280 nan 0.000 0.511 22 V N 1.004 121.033 119.914 0.192 0.000 2.495 22 V HA 0.527 4.647 4.120 0.000 0.000 0.298 22 V C -0.662 175.485 176.094 0.089 0.000 1.031 22 V CA -1.185 61.178 62.300 0.105 0.000 0.871 22 V CB 1.747 33.594 31.823 0.040 0.000 0.988 22 V HN 0.726 nan 8.190 nan 0.000 0.432 23 N N 5.050 123.788 118.700 0.064 0.000 2.419 23 N HA 0.559 5.299 4.740 0.000 0.000 0.264 23 N C -0.826 174.699 175.510 0.024 0.000 1.031 23 N CA -0.253 52.826 53.050 0.048 0.000 0.951 23 N CB 2.208 40.720 38.487 0.042 0.000 1.101 23 N HN 0.644 nan 8.380 nan 0.000 0.488 24 L N 0.960 122.196 121.223 0.021 0.000 2.334 24 L HA 0.553 4.893 4.340 0.000 0.000 0.270 24 L C 0.773 177.652 176.870 0.015 0.000 1.018 24 L CA -1.229 53.613 54.840 0.003 0.000 0.811 24 L CB 0.996 43.049 42.059 -0.009 0.000 1.271 24 L HN 0.420 nan 8.230 nan 0.000 0.443 25 A N 1.742 124.569 122.820 0.011 0.000 2.580 25 A HA 0.153 4.473 4.320 0.000 0.000 0.244 25 A C -1.684 175.923 177.584 0.038 0.000 1.045 25 A CA -0.601 51.450 52.037 0.024 0.000 0.761 25 A CB -0.453 18.563 19.000 0.027 0.000 0.962 25 A HN 0.641 nan 8.150 nan 0.000 0.512 26 P HA -0.013 nan 4.420 nan 0.000 0.220 26 P C -0.164 177.167 177.300 0.053 0.000 1.148 26 P CA 0.963 64.089 63.100 0.044 0.000 0.803 26 P CB 0.115 31.836 31.700 0.035 0.000 0.782 27 V N -0.725 119.219 119.914 0.051 0.000 2.760 27 V HA 0.392 4.512 4.120 0.000 0.000 0.309 27 V C -0.532 175.600 176.094 0.063 0.000 1.077 27 V CA -0.736 61.596 62.300 0.054 0.000 0.910 27 V CB 2.978 34.824 31.823 0.038 0.000 1.008 27 V HN -0.380 nan 8.190 nan 0.000 0.424 28 V N 3.658 123.617 119.914 0.075 0.000 2.808 28 V HA 0.535 4.655 4.120 0.000 0.000 0.308 28 V C -0.700 175.428 176.094 0.055 0.000 1.099 28 V CA -0.908 61.443 62.300 0.085 0.000 0.920 28 V CB 2.442 34.357 31.823 0.154 0.000 1.014 28 V HN 0.870 nan 8.190 nan 0.000 0.425 29 N N 1.231 119.954 118.700 0.039 0.000 2.489 29 N HA 0.536 5.276 4.740 0.000 0.000 0.284 29 N C -0.299 175.211 175.510 0.001 0.000 1.158 29 N CA -0.466 52.590 53.050 0.011 0.000 0.965 29 N CB 2.163 40.653 38.487 0.005 0.000 1.195 29 N HN 0.420 nan 8.380 nan 0.000 0.506 30 V N 0.710 120.610 119.914 -0.024 0.000 2.788 30 V HA 0.155 4.275 4.120 0.000 0.000 0.307 30 V C 1.623 177.710 176.094 -0.012 0.000 1.069 30 V CA 1.519 63.797 62.300 -0.037 0.000 1.173 30 V CB 0.222 32.020 31.823 -0.041 0.000 0.925 30 V HN 1.065 nan 8.190 nan 0.000 0.492 31 G N 3.008 111.806 108.800 -0.003 0.000 2.336 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.233 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.233 31 G C 0.309 175.229 174.900 0.034 0.000 1.053 31 G CA 0.452 45.560 45.100 0.013 0.000 0.625 31 G HN 0.657 nan 8.290 nan 0.000 0.511 32 Q N 0.215 120.041 119.800 0.044 0.000 2.308 32 Q HA 0.537 4.877 4.340 0.000 0.000 0.207 32 Q C 0.085 176.151 176.000 0.110 0.000 1.035 32 Q CA -0.320 55.523 55.803 0.067 0.000 1.008 32 Q CB 0.440 29.215 28.738 0.061 0.000 1.168 32 Q HN 0.478 nan 8.270 nan 0.000 0.565 33 N N 0.225 118.999 118.700 0.123 0.000 2.372 33 N HA 0.367 5.107 4.740 0.000 0.000 0.291 33 N C -1.630 173.961 175.510 0.135 0.000 1.024 33 N CA -0.441 52.709 53.050 0.166 0.000 0.873 33 N CB 1.050 39.668 38.487 0.218 0.000 1.206 33 N HN 0.215 nan 8.380 nan 0.000 0.486 34 L N 3.817 125.116 121.223 0.127 0.000 2.282 34 L HA 0.522 4.862 4.340 0.000 0.000 0.288 34 L C -1.240 175.579 176.870 -0.085 0.000 1.033 34 L CA -0.476 54.385 54.840 0.036 0.000 0.807 34 L CB 1.288 43.362 42.059 0.026 0.000 1.209 34 L HN 0.195 nan 8.230 nan 0.000 0.423 35 V N 5.872 125.700 119.914 -0.143 0.000 2.409 35 V HA 0.465 4.585 4.120 0.000 0.000 0.291 35 V C -0.501 175.421 176.094 -0.286 0.000 1.020 35 V CA -0.677 61.425 62.300 -0.329 0.000 0.848 35 V CB 1.737 33.356 31.823 -0.340 0.000 0.990 35 V HN 0.527 nan 8.190 nan 0.000 0.430 36 V N 3.075 122.779 119.914 -0.350 0.000 2.293 36 V HA 0.373 4.493 4.120 0.000 0.000 0.275 36 V C -0.434 175.487 176.094 -0.289 0.000 1.021 36 V CA -0.494 61.649 62.300 -0.262 0.000 0.815 36 V CB 1.345 33.021 31.823 -0.244 0.000 1.025 36 V HN 0.897 nan 8.190 nan 0.000 0.448 37 D N 3.872 124.138 120.400 -0.224 0.000 2.396 37 D HA 0.407 5.047 4.640 0.000 0.000 0.225 37 D C 0.798 176.992 176.300 -0.176 0.000 1.121 37 D CA -0.197 53.678 54.000 -0.209 0.000 0.853 37 D CB 1.330 42.035 40.800 -0.159 0.000 1.043 37 D HN 0.427 nan 8.370 nan 0.000 0.500 38 L N 2.443 123.538 121.223 -0.213 0.000 2.418 38 L HA -0.023 4.317 4.340 0.000 0.000 0.218 38 L C 2.276 178.995 176.870 -0.252 0.000 1.125 38 L CA 0.429 55.145 54.840 -0.208 0.000 0.835 38 L CB -0.279 41.651 42.059 -0.215 0.000 0.953 38 L HN 0.423 nan 8.230 nan 0.000 0.454 39 S N -1.931 113.619 115.700 -0.249 0.000 2.493 39 S HA -0.176 4.294 4.470 0.000 0.000 0.243 39 S C 1.739 176.152 174.600 -0.313 0.000 0.991 39 S CA 1.588 59.622 58.200 -0.277 0.000 0.957 39 S CB -0.414 62.679 63.200 -0.178 0.000 0.756 39 S HN 0.325 nan 8.310 nan 0.000 0.521 40 T N 0.615 115.051 114.554 -0.196 0.000 3.044 40 T HA 0.253 4.603 4.350 0.000 0.000 0.250 40 T C 1.457 176.153 174.700 -0.006 0.000 1.081 40 T CA 0.250 62.319 62.100 -0.052 0.000 1.040 40 T CB 0.015 68.879 68.868 -0.007 0.000 0.962 40 T HN 0.510 nan 8.240 nan 0.000 0.506 41 Q N -0.323 119.382 119.800 -0.159 0.000 2.185 41 Q HA 0.360 4.700 4.340 0.000 0.000 0.234 41 Q C -0.323 175.576 176.000 -0.169 0.000 0.819 41 Q CA 0.167 55.942 55.803 -0.047 0.000 0.961 41 Q CB 1.647 30.370 28.738 -0.024 0.000 1.140 41 Q HN 0.416 nan 8.270 nan 0.000 0.492 42 I N 1.006 121.269 120.570 -0.512 0.000 2.439 42 I HA 0.384 4.554 4.170 0.000 0.000 0.285 42 I C -1.155 174.524 176.117 -0.730 0.000 1.021 42 I CA -0.654 60.303 61.300 -0.573 0.000 1.091 42 I CB 1.181 38.748 38.000 -0.722 0.000 1.242 42 I HN -0.158 nan 8.210 nan 0.000 0.439 43 F N 4.491 124.365 119.950 -0.127 0.000 2.532 43 F HA 0.663 5.190 4.527 0.000 0.000 0.321 43 F C 0.092 175.808 175.800 -0.140 0.000 1.089 43 F CA -0.565 57.408 58.000 -0.046 0.000 0.926 43 F CB 1.765 40.768 39.000 0.005 0.000 1.168 43 F HN 0.350 nan 8.300 nan 0.000 0.459 44 c N 1.306 119.910 118.600 0.007 0.000 3.044 44 c HA 0.757 5.327 4.570 0.000 0.000 0.315 44 c C -0.873 173.111 174.090 -0.176 0.000 1.320 44 c CA -0.671 55.410 56.329 -0.414 0.000 1.582 44 c CB 2.339 44.305 42.510 -0.907 0.000 2.039 44 c HN 0.981 nan 8.230 nan 0.000 0.466 45 H N 0.102 118.940 119.070 -0.387 0.000 3.042 45 H HA 0.420 4.976 4.556 0.000 0.000 0.346 45 H C -1.754 173.484 175.328 -0.150 0.000 1.294 45 H CA -0.463 55.525 56.048 -0.101 0.000 1.141 45 H CB 1.065 30.781 29.762 -0.077 0.000 1.872 45 H HN 0.592 nan 8.280 nan 0.000 0.541 46 N N 0.535 119.391 118.700 0.260 0.000 2.499 46 N HA 0.030 4.770 4.740 0.000 0.000 0.281 46 N C -0.013 175.632 175.510 0.225 0.000 1.098 46 N CA -0.012 53.191 53.050 0.255 0.000 0.979 46 N CB 1.360 39.988 38.487 0.235 0.000 1.121 46 N HN 0.613 nan 8.380 nan 0.000 0.466 47 D N 1.791 122.259 120.400 0.114 0.000 2.301 47 D HA -0.018 4.622 4.640 0.000 0.000 0.206 47 D C -0.336 175.582 176.300 -0.636 0.000 0.979 47 D CA 1.086 54.947 54.000 -0.231 0.000 0.874 47 D CB 0.456 41.071 40.800 -0.309 0.000 0.968 47 D HN 0.547 nan 8.370 nan 0.000 0.510 48 Y N 0.122 120.464 120.300 0.070 0.000 2.490 48 Y HA 0.209 4.759 4.550 0.000 0.000 0.346 48 Y C -1.756 174.145 175.900 0.002 0.000 1.023 48 Y CA -1.655 56.451 58.100 0.010 0.000 1.142 48 Y CB 1.433 39.870 38.460 -0.039 0.000 1.126 48 Y HN -0.124 nan 8.280 nan 0.000 0.647 49 P HA -0.228 nan 4.420 nan 0.000 0.213 49 P C 0.724 178.058 177.300 0.058 0.000 1.170 49 P CA 1.834 64.980 63.100 0.075 0.000 0.902 49 P CB 0.545 32.278 31.700 0.055 0.000 0.789 50 E N -0.473 119.758 120.200 0.050 0.000 2.284 50 E HA -0.152 4.198 4.350 0.000 0.000 0.200 50 E C 1.812 178.425 176.600 0.021 0.000 1.008 50 E CA 2.182 58.603 56.400 0.035 0.000 0.829 50 E CB -1.054 28.666 29.700 0.033 0.000 0.744 50 E HN 0.514 nan 8.360 nan 0.000 0.491 51 T N -3.600 110.960 114.554 0.009 0.000 3.009 51 T HA 0.309 4.659 4.350 0.000 0.000 0.267 51 T C 0.374 175.027 174.700 -0.077 0.000 0.942 51 T CA -0.396 61.678 62.100 -0.042 0.000 0.883 51 T CB 0.211 69.019 68.868 -0.100 0.000 1.192 51 T HN -0.024 nan 8.240 nan 0.000 0.524 52 I N 1.561 122.109 120.570 -0.037 0.000 2.582 52 I HA 0.454 4.624 4.170 0.000 0.000 0.292 52 I C -0.889 175.227 176.117 -0.000 0.000 1.066 52 I CA -0.885 60.394 61.300 -0.034 0.000 1.053 52 I CB 2.609 40.583 38.000 -0.044 0.000 1.241 52 I HN -0.050 nan 8.210 nan 0.000 0.421 53 T N 4.056 118.575 114.554 -0.058 0.000 2.770 53 T HA 0.290 4.640 4.350 0.000 0.000 0.283 53 T C -0.734 173.752 174.700 -0.357 0.000 0.988 53 T CA -0.529 61.493 62.100 -0.129 0.000 0.957 53 T CB 0.865 69.670 68.868 -0.104 0.000 0.930 53 T HN 0.365 nan 8.240 nan 0.000 0.443 54 D N 2.305 122.588 120.400 -0.195 0.000 2.175 54 D HA 0.268 4.908 4.640 0.000 0.000 0.248 54 D C -0.659 175.521 176.300 -0.200 0.000 1.047 54 D CA -0.061 53.801 54.000 -0.229 0.000 0.883 54 D CB 1.209 42.047 40.800 0.064 0.000 1.180 54 D HN 0.540 nan 8.370 nan 0.000 0.438 55 Y N 0.504 120.810 120.300 0.011 0.000 2.345 55 Y HA 0.373 4.923 4.550 0.000 0.000 0.331 55 Y C 0.091 175.980 175.900 -0.018 0.000 0.959 55 Y CA -1.051 57.079 58.100 0.050 0.000 1.204 55 Y CB 1.499 39.979 38.460 0.034 0.000 1.135 55 Y HN -0.040 nan 8.280 nan 0.000 0.477 56 V N 3.150 123.237 119.914 0.288 0.000 2.427 56 V HA 0.489 4.609 4.120 0.000 0.000 0.286 56 V C 0.001 176.340 176.094 0.407 0.000 1.034 56 V CA -0.331 62.101 62.300 0.219 0.000 0.893 56 V CB 1.811 33.799 31.823 0.276 0.000 0.982 56 V HN 0.805 nan 8.190 nan 0.000 0.452 57 T N 4.024 118.752 114.554 0.290 0.000 2.903 57 T HA 0.518 4.868 4.350 0.000 0.000 0.299 57 T C -1.018 173.725 174.700 0.073 0.000 1.093 57 T CA -0.447 61.783 62.100 0.217 0.000 1.002 57 T CB 1.435 70.374 68.868 0.118 0.000 1.127 57 T HN 0.505 nan 8.240 nan 0.000 0.488 58 L N 4.617 125.661 121.223 -0.297 0.000 2.389 58 L HA 0.392 4.732 4.340 0.000 0.000 0.265 58 L C 1.671 178.483 176.870 -0.097 0.000 1.167 58 L CA 0.130 54.820 54.840 -0.249 0.000 1.045 58 L CB 0.147 41.781 42.059 -0.709 0.000 1.351 58 L HN 0.643 nan 8.230 nan 0.000 0.419 59 Q N 2.221 122.038 119.800 0.028 0.000 2.096 59 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 59 Q C 0.510 176.525 176.000 0.025 0.000 0.993 59 Q CA 1.619 57.440 55.803 0.029 0.000 0.862 59 Q CB 0.131 28.907 28.738 0.063 0.000 0.915 59 Q HN 0.726 nan 8.270 nan 0.000 0.416 60 R N -2.336 118.203 120.500 0.064 0.000 2.663 60 R HA 0.520 4.860 4.340 0.000 0.000 0.267 60 R C -1.432 174.951 176.300 0.138 0.000 1.038 60 R CA 0.112 56.256 56.100 0.073 0.000 0.886 60 R CB 1.570 31.910 30.300 0.067 0.000 1.249 60 R HN 0.183 nan 8.270 nan 0.000 0.463 61 G N 1.049 109.944 108.800 0.159 0.000 2.707 61 G HA2 0.533 4.493 3.960 0.000 0.000 0.299 61 G HA3 0.533 4.493 3.960 0.000 0.000 0.299 61 G C -1.465 173.542 174.900 0.178 0.000 1.442 61 G CA -0.278 45.020 45.100 0.329 0.000 1.009 61 G HN 0.411 nan 8.290 nan 0.000 0.515 62 S N -0.306 115.514 115.700 0.201 0.000 2.548 62 S HA 0.838 5.308 4.470 0.000 0.000 0.286 62 S C 0.056 174.587 174.600 -0.115 0.000 1.098 62 S CA -0.458 57.674 58.200 -0.114 0.000 0.930 62 S CB 1.986 65.176 63.200 -0.017 0.000 1.070 62 S HN 1.228 nan 8.310 nan 0.000 0.480 63 A N 1.836 124.358 122.820 -0.497 0.000 2.306 63 A HA 0.879 5.199 4.320 0.000 0.000 0.330 63 A C -1.544 175.689 177.584 -0.586 0.000 1.146 63 A CA -0.382 51.471 52.037 -0.306 0.000 0.827 63 A CB 0.428 19.226 19.000 -0.336 0.000 1.178 63 A HN 0.739 nan 8.150 nan 0.000 0.490 64 Y N -0.279 120.015 120.300 -0.009 0.000 2.588 64 Y HA 0.552 5.102 4.550 0.000 0.000 0.343 64 Y C 1.122 177.024 175.900 0.004 0.000 1.065 64 Y CA 0.166 58.256 58.100 -0.017 0.000 1.038 64 Y CB 1.697 40.130 38.460 -0.045 0.000 1.297 64 Y HN 1.444 nan 8.280 nan 0.000 0.467 65 G N 1.021 109.919 108.800 0.164 0.000 2.627 65 G HA2 -0.327 3.633 3.960 0.000 0.000 0.312 65 G HA3 -0.327 3.633 3.960 0.000 0.000 0.312 65 G C 1.330 176.298 174.900 0.112 0.000 1.299 65 G CA 0.712 45.884 45.100 0.120 0.000 0.989 65 G HN 1.420 nan 8.290 nan 0.000 0.547 66 G N -0.922 107.958 108.800 0.133 0.000 2.476 66 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 66 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 66 G C 1.923 176.989 174.900 0.278 0.000 1.164 66 G CA 2.579 47.796 45.100 0.195 0.000 0.768 66 G HN 1.346 nan 8.290 nan 0.000 0.560 67 V N 0.510 120.529 119.914 0.176 0.000 2.370 67 V HA -0.195 3.925 4.120 0.000 0.000 0.252 67 V C 2.725 178.940 176.094 0.202 0.000 1.068 67 V CA 1.846 64.224 62.300 0.130 0.000 1.061 67 V CB -0.415 31.426 31.823 0.030 0.000 0.656 67 V HN 0.353 nan 8.190 nan 0.000 0.455 68 L N 0.579 121.861 121.223 0.099 0.000 2.109 68 L HA -0.062 4.278 4.340 0.000 0.000 0.207 68 L C 2.447 179.347 176.870 0.051 0.000 1.086 68 L CA 2.348 57.197 54.840 0.014 0.000 0.760 68 L CB -0.385 41.632 42.059 -0.070 0.000 0.910 68 L HN 0.516 nan 8.230 nan 0.000 0.437 69 S N -2.384 113.370 115.700 0.090 0.000 2.492 69 S HA 0.122 4.592 4.470 0.000 0.000 0.218 69 S C 1.280 175.914 174.600 0.057 0.000 1.016 69 S CA 0.096 58.333 58.200 0.060 0.000 0.916 69 S CB -0.235 62.994 63.200 0.048 0.000 0.791 69 S HN 0.443 nan 8.310 nan 0.000 0.513 70 N N 0.271 119.041 118.700 0.117 0.000 2.184 70 N HA 0.407 5.147 4.740 0.000 0.000 0.206 70 N C -1.083 174.235 175.510 -0.318 0.000 1.151 70 N CA 0.084 53.082 53.050 -0.087 0.000 0.878 70 N CB 0.377 38.770 38.487 -0.156 0.000 1.014 70 N HN 0.361 nan 8.380 nan 0.000 0.512 71 F N 0.134 120.105 119.950 0.035 0.000 2.620 71 F HA 0.511 5.038 4.527 0.000 0.000 0.320 71 F C 0.196 176.026 175.800 0.049 0.000 1.069 71 F CA -1.209 56.821 58.000 0.051 0.000 0.953 71 F CB 1.623 40.669 39.000 0.077 0.000 1.322 71 F HN -0.262 nan 8.300 nan 0.000 0.479 72 S N 0.062 115.924 115.700 0.271 0.000 2.538 72 S HA 0.978 5.448 4.470 0.000 0.000 0.288 72 S C -0.729 174.008 174.600 0.228 0.000 1.108 72 S CA -0.440 57.867 58.200 0.179 0.000 0.971 72 S CB 1.819 65.081 63.200 0.102 0.000 1.041 72 S HN 1.234 nan 8.310 nan 0.000 0.483 73 G N 0.830 109.766 108.800 0.227 0.000 2.600 73 G HA2 0.730 4.690 3.960 0.000 0.000 0.293 73 G HA3 0.730 4.690 3.960 0.000 0.000 0.293 73 G C -0.841 174.218 174.900 0.265 0.000 1.408 73 G CA -0.132 45.121 45.100 0.256 0.000 0.782 73 G HN 1.300 nan 8.290 nan 0.000 0.482 74 T N -2.916 111.784 114.554 0.242 0.000 2.926 74 T HA 0.753 5.103 4.350 0.000 0.000 0.289 74 T C -1.150 173.668 174.700 0.197 0.000 1.054 74 T CA -0.894 61.342 62.100 0.226 0.000 1.015 74 T CB 1.877 70.829 68.868 0.139 0.000 1.167 74 T HN 1.522 nan 8.240 nan 0.000 0.526 75 V N 1.062 121.097 119.914 0.203 0.000 2.444 75 V HA 0.614 4.734 4.120 0.000 0.000 0.294 75 V C -0.570 175.658 176.094 0.223 0.000 1.022 75 V CA -0.876 61.486 62.300 0.104 0.000 0.850 75 V CB 1.329 33.181 31.823 0.047 0.000 0.992 75 V HN 1.028 nan 8.190 nan 0.000 0.426 76 K N 6.006 126.521 120.400 0.192 0.000 2.268 76 K HA 0.317 4.637 4.320 0.000 0.000 0.276 76 K C -1.649 175.059 176.600 0.181 0.000 1.080 76 K CA -0.590 55.821 56.287 0.205 0.000 0.910 76 K CB 0.595 33.230 32.500 0.225 0.000 1.163 76 K HN 0.741 nan 8.250 nan 0.000 0.465 77 Y N 3.719 124.081 120.300 0.104 0.000 2.491 77 Y HA 0.140 4.690 4.550 0.000 0.000 0.334 77 Y C -0.074 175.847 175.900 0.035 0.000 0.969 77 Y CA -0.406 57.681 58.100 -0.021 0.000 1.241 77 Y CB 0.730 39.139 38.460 -0.084 0.000 1.105 77 Y HN 0.779 nan 8.280 nan 0.000 0.503 78 S N 4.228 119.703 115.700 -0.375 0.000 3.797 78 S HA -0.152 4.318 4.470 0.000 0.000 0.374 78 S C 1.109 175.622 174.600 -0.145 0.000 0.970 78 S CA 1.513 59.494 58.200 -0.366 0.000 1.177 78 S CB -1.575 61.247 63.200 -0.631 0.000 0.891 78 S HN 2.205 nan 8.310 nan 0.000 0.491 79 G N -0.580 108.176 108.800 -0.073 0.000 2.320 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 79 G C 0.253 175.138 174.900 -0.026 0.000 1.033 79 G CA 0.465 45.539 45.100 -0.043 0.000 0.620 79 G HN 1.525 nan 8.290 nan 0.000 0.517 80 S N -0.146 115.568 115.700 0.023 0.000 2.690 80 S HA 0.795 5.265 4.470 0.000 0.000 0.291 80 S C -0.023 174.548 174.600 -0.049 0.000 1.138 80 S CA 0.029 58.203 58.200 -0.043 0.000 1.013 80 S CB 1.929 65.105 63.200 -0.040 0.000 1.053 80 S HN 0.529 nan 8.310 nan 0.000 0.539 81 S N 0.457 115.962 115.700 -0.325 0.000 2.568 81 S HA 0.813 5.283 4.470 0.000 0.000 0.302 81 S C -1.698 172.578 174.600 -0.542 0.000 1.082 81 S CA -0.475 57.597 58.200 -0.212 0.000 1.009 81 S CB 0.575 63.700 63.200 -0.125 0.000 1.069 81 S HN 0.561 nan 8.310 nan 0.000 0.500 82 Y N 0.056 120.395 120.300 0.065 0.000 2.625 82 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 82 Y C -2.722 173.238 175.900 0.099 0.000 1.123 82 Y CA -2.420 55.723 58.100 0.072 0.000 1.046 82 Y CB 0.419 38.925 38.460 0.077 0.000 1.299 82 Y HN 0.400 nan 8.280 nan 0.000 0.464 83 P HA 0.098 nan 4.420 nan 0.000 0.267 83 P C -1.141 176.302 177.300 0.240 0.000 1.205 83 P CA 0.459 63.670 63.100 0.185 0.000 0.765 83 P CB 0.221 31.990 31.700 0.116 0.000 0.828 84 F N 5.480 125.471 119.950 0.069 0.000 2.518 84 F HA 0.521 5.048 4.527 0.000 0.000 0.323 84 F C -2.482 173.335 175.800 0.028 0.000 1.129 84 F CA -2.954 55.074 58.000 0.045 0.000 0.920 84 F CB 1.251 40.278 39.000 0.046 0.000 1.160 84 F HN 0.237 nan 8.300 nan 0.000 0.440 85 P HA 0.014 nan 4.420 nan 0.000 0.266 85 P C -0.498 176.674 177.300 -0.215 0.000 1.180 85 P CA 0.276 62.921 63.100 -0.757 0.000 0.765 85 P CB 0.379 31.775 31.700 -0.506 0.000 0.806 86 T N -1.557 112.959 114.554 -0.063 0.000 2.828 86 T HA 0.310 4.660 4.350 0.000 0.000 0.290 86 T C 0.921 175.624 174.700 0.006 0.000 1.019 86 T CA 0.263 62.395 62.100 0.054 0.000 1.031 86 T CB 0.445 69.362 68.868 0.082 0.000 1.001 86 T HN 0.516 nan 8.240 nan 0.000 0.531 87 T N -2.614 111.960 114.554 0.032 0.000 3.016 87 T HA 0.372 4.722 4.350 0.000 0.000 0.271 87 T C 0.539 175.251 174.700 0.021 0.000 0.968 87 T CA 0.100 62.212 62.100 0.019 0.000 0.891 87 T CB -0.141 68.744 68.868 0.029 0.000 1.149 87 T HN 1.069 nan 8.240 nan 0.000 0.524 88 S N 0.424 116.136 115.700 0.021 0.000 2.570 88 S HA 0.533 5.003 4.470 0.000 0.000 0.270 88 S C -1.218 173.365 174.600 -0.028 0.000 1.149 88 S CA -0.971 57.234 58.200 0.009 0.000 0.837 88 S CB 2.146 65.367 63.200 0.035 0.000 1.124 88 S HN 0.371 nan 8.310 nan 0.000 0.465 89 E N 1.213 121.397 120.200 -0.027 0.000 2.324 89 E HA 0.297 4.647 4.350 0.000 0.000 0.271 89 E C 0.111 176.658 176.600 -0.087 0.000 1.028 89 E CA -0.200 56.170 56.400 -0.050 0.000 0.890 89 E CB 0.644 30.333 29.700 -0.019 0.000 1.004 89 E HN 0.606 nan 8.360 nan 0.000 0.431 90 T N 4.355 118.799 114.554 -0.183 0.000 2.748 90 T HA 0.183 4.533 4.350 0.000 0.000 0.304 90 T C -2.191 172.483 174.700 -0.043 0.000 1.041 90 T CA -1.253 60.687 62.100 -0.266 0.000 1.033 90 T CB 0.535 69.124 68.868 -0.465 0.000 0.995 90 T HN 0.461 nan 8.240 nan 0.000 0.536 91 P HA 0.256 nan 4.420 nan 0.000 0.274 91 P C -1.024 176.391 177.300 0.192 0.000 1.246 91 P CA -0.346 62.826 63.100 0.121 0.000 0.795 91 P CB 0.357 32.152 31.700 0.159 0.000 1.006 92 R N 0.310 120.888 120.500 0.130 0.000 2.297 92 R HA 0.574 4.914 4.340 0.000 0.000 0.308 92 R C -0.998 175.414 176.300 0.187 0.000 1.029 92 R CA -0.807 55.400 56.100 0.178 0.000 0.929 92 R CB 0.294 30.632 30.300 0.064 0.000 1.046 92 R HN 0.096 nan 8.270 nan 0.000 0.461 93 V N 3.587 123.674 119.914 0.289 0.000 2.713 93 V HA 0.355 4.475 4.120 0.000 0.000 0.307 93 V C 0.244 176.539 176.094 0.336 0.000 1.052 93 V CA -0.823 61.608 62.300 0.217 0.000 0.967 93 V CB 1.704 33.631 31.823 0.173 0.000 1.019 93 V HN 0.715 nan 8.190 nan 0.000 0.459 94 V N 2.016 122.063 119.914 0.222 0.000 2.581 94 V HA 0.666 4.786 4.120 0.000 0.000 0.303 94 V C -1.446 174.708 176.094 0.100 0.000 1.041 94 V CA -0.557 61.914 62.300 0.284 0.000 0.907 94 V CB 1.496 33.477 31.823 0.264 0.000 0.994 94 V HN 0.647 nan 8.190 nan 0.000 0.442 95 Y N 4.560 124.956 120.300 0.161 0.000 2.328 95 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 95 Y C 0.714 176.687 175.900 0.123 0.000 0.960 95 Y CA -0.929 57.273 58.100 0.169 0.000 1.134 95 Y CB 1.933 40.560 38.460 0.279 0.000 1.166 95 Y HN 0.851 nan 8.280 nan 0.000 0.464 96 N N 1.924 120.717 118.700 0.156 0.000 2.687 96 N HA 0.301 5.041 4.740 0.000 0.000 0.275 96 N C -1.112 174.454 175.510 0.093 0.000 1.789 96 N CA -0.269 52.850 53.050 0.115 0.000 0.806 96 N CB 1.472 40.001 38.487 0.071 0.000 1.256 96 N HN 0.397 nan 8.380 nan 0.000 0.500 97 S N 0.291 116.066 115.700 0.126 0.000 2.578 97 S HA 0.256 4.726 4.470 0.000 0.000 0.285 97 S C 0.090 174.748 174.600 0.097 0.000 1.126 97 S CA -0.651 57.599 58.200 0.084 0.000 0.878 97 S CB 1.481 64.719 63.200 0.062 0.000 1.091 97 S HN 0.348 nan 8.310 nan 0.000 0.450 98 R N 1.152 121.661 120.500 0.016 0.000 2.280 98 R HA 0.065 4.405 4.340 0.000 0.000 0.207 98 R C 0.188 176.429 176.300 -0.098 0.000 1.043 98 R CA 0.772 56.823 56.100 -0.081 0.000 1.006 98 R CB -0.336 29.869 30.300 -0.158 0.000 0.885 98 R HN 0.618 nan 8.270 nan 0.000 0.467 99 T N 1.683 116.234 114.554 -0.006 0.000 2.814 99 T HA 0.033 4.383 4.350 0.000 0.000 0.297 99 T C -0.182 174.575 174.700 0.096 0.000 0.956 99 T CA -0.337 61.767 62.100 0.005 0.000 1.123 99 T CB 1.009 69.883 68.868 0.010 0.000 0.902 99 T HN -0.014 nan 8.240 nan 0.000 0.528 100 D N 3.388 123.838 120.400 0.083 0.000 2.426 100 D HA 0.046 4.686 4.640 0.000 0.000 0.261 100 D C 0.337 176.794 176.300 0.261 0.000 1.245 100 D CA 0.527 54.637 54.000 0.183 0.000 0.917 100 D CB 0.525 41.370 40.800 0.075 0.000 1.123 100 D HN 0.450 nan 8.370 nan 0.000 0.508 101 K N 3.420 124.039 120.400 0.366 0.000 2.123 101 K HA 0.507 4.827 4.320 0.000 0.000 0.248 101 K C -2.745 174.144 176.600 0.482 0.000 0.969 101 K CA -1.826 54.676 56.287 0.358 0.000 0.882 101 K CB 1.564 34.187 32.500 0.205 0.000 1.080 101 K HN -0.017 nan 8.250 nan 0.000 0.441 102 P HA 0.070 nan 4.420 nan 0.000 0.276 102 P C -1.646 175.772 177.300 0.196 0.000 1.252 102 P CA -0.289 62.803 63.100 -0.014 0.000 0.802 102 P CB 0.314 31.961 31.700 -0.088 0.000 1.035 103 W N 4.732 125.931 121.300 -0.168 0.000 2.298 103 W HA 0.345 5.005 4.660 0.000 0.000 0.327 103 W C -2.188 174.310 176.519 -0.036 0.000 0.988 103 W CA -3.035 54.315 57.345 0.008 0.000 1.448 103 W CB 0.270 29.642 29.460 -0.146 0.000 1.243 103 W HN 0.247 nan 8.180 nan 0.000 0.388 104 P HA -0.016 nan 4.420 nan 0.000 0.252 104 P C -0.777 176.364 177.300 -0.266 0.000 1.635 104 P CA 0.696 63.671 63.100 -0.207 0.000 1.206 104 P CB 0.157 31.731 31.700 -0.210 0.000 1.911 105 V N 2.495 122.190 119.914 -0.364 0.000 2.638 105 V HA 0.790 4.910 4.120 0.000 0.000 0.306 105 V C -0.089 175.819 176.094 -0.309 0.000 1.052 105 V CA -0.858 61.201 62.300 -0.402 0.000 0.885 105 V CB 2.068 33.365 31.823 -0.876 0.000 0.999 105 V HN 0.544 nan 8.190 nan 0.000 0.424 106 A N 4.353 127.031 122.820 -0.236 0.000 2.488 106 A HA 0.881 5.202 4.320 0.000 0.000 0.298 106 A C -1.802 175.586 177.584 -0.327 0.000 1.044 106 A CA -0.504 51.360 52.037 -0.288 0.000 0.693 106 A CB 1.579 20.429 19.000 -0.251 0.000 1.272 106 A HN 0.619 nan 8.150 nan 0.000 0.402 107 L N 1.824 122.775 121.223 -0.454 0.000 2.275 107 L HA 0.487 4.827 4.340 0.000 0.000 0.288 107 L C -1.110 175.465 176.870 -0.492 0.000 1.046 107 L CA -0.090 54.471 54.840 -0.464 0.000 0.805 107 L CB 0.469 42.211 42.059 -0.529 0.000 1.193 107 L HN 0.624 nan 8.230 nan 0.000 0.426 108 Y N 4.923 125.148 120.300 -0.125 0.000 2.478 108 Y HA 0.531 5.081 4.550 0.000 0.000 0.329 108 Y C -0.403 175.504 175.900 0.012 0.000 0.967 108 Y CA -0.427 57.646 58.100 -0.044 0.000 1.255 108 Y CB 0.977 39.426 38.460 -0.018 0.000 1.103 108 Y HN 0.325 nan 8.280 nan 0.000 0.497 109 L N 3.769 125.048 121.223 0.094 0.000 2.333 109 L HA 0.625 4.965 4.340 0.000 0.000 0.280 109 L C -0.368 176.728 176.870 0.377 0.000 1.004 109 L CA -0.634 54.315 54.840 0.182 0.000 0.820 109 L CB 1.875 43.852 42.059 -0.136 0.000 1.247 109 L HN 0.443 nan 8.230 nan 0.000 0.416 110 T N 3.108 117.922 114.554 0.433 0.000 2.786 110 T HA 0.388 4.739 4.350 0.000 0.000 0.283 110 T C -2.540 172.253 174.700 0.155 0.000 0.992 110 T CA -1.469 60.810 62.100 0.297 0.000 0.954 110 T CB 1.786 70.748 68.868 0.156 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 -0.125 177.003 177.300 -0.287 0.000 1.209 111 P CA -0.546 62.184 63.100 -0.617 0.000 0.776 111 P CB 0.364 31.777 31.700 -0.479 0.000 0.876 112 V N -0.215 119.520 119.914 -0.300 0.000 2.904 112 V HA 0.233 4.353 4.120 0.000 0.000 0.305 112 V C 1.527 177.551 176.094 -0.117 0.000 1.067 112 V CA 0.245 62.459 62.300 -0.144 0.000 1.044 112 V CB 0.712 32.469 31.823 -0.109 0.000 1.050 112 V HN 0.657 nan 8.190 nan 0.000 0.475 113 S N 1.430 117.092 115.700 -0.063 0.000 2.420 113 S HA -0.207 4.263 4.470 0.000 0.000 0.237 113 S C 1.686 176.264 174.600 -0.037 0.000 1.023 113 S CA 1.645 59.822 58.200 -0.038 0.000 0.991 113 S CB -1.017 62.180 63.200 -0.006 0.000 0.792 113 S HN 1.584 nan 8.310 nan 0.000 0.488 114 S N 1.440 117.113 115.700 -0.044 0.000 2.603 114 S HA 0.520 4.990 4.470 0.000 0.000 0.220 114 S C 0.775 175.344 174.600 -0.052 0.000 0.967 114 S CA -0.008 58.172 58.200 -0.034 0.000 0.920 114 S CB -0.632 62.553 63.200 -0.026 0.000 0.773 114 S HN 0.813 nan 8.310 nan 0.000 0.529 115 A N 1.817 124.580 122.820 -0.095 0.000 2.545 115 A HA 0.541 4.861 4.320 0.000 0.000 0.253 115 A C 1.316 178.864 177.584 -0.061 0.000 1.074 115 A CA 0.123 52.089 52.037 -0.118 0.000 0.760 115 A CB -0.577 18.284 19.000 -0.231 0.000 1.005 115 A HN 0.503 nan 8.150 nan 0.000 0.506 116 G N 2.398 111.179 108.800 -0.031 0.000 2.434 116 G HA2 0.245 4.205 3.960 0.000 0.000 0.150 116 G HA3 0.245 4.205 3.960 0.000 0.000 0.150 116 G C 1.113 176.014 174.900 0.001 0.000 1.744 116 G CA 0.882 45.979 45.100 -0.005 0.000 0.973 116 G HN 1.191 nan 8.290 nan 0.000 0.397 117 G N -1.786 107.025 108.800 0.018 0.000 2.850 117 G HA2 0.285 4.245 3.960 0.000 0.000 0.207 117 G HA3 0.285 4.245 3.960 0.000 0.000 0.207 117 G C -0.006 174.918 174.900 0.040 0.000 1.174 117 G CA 0.397 45.512 45.100 0.025 0.000 0.844 117 G HN 0.516 nan 8.290 nan 0.000 0.635 118 V N 2.751 122.694 119.914 0.049 0.000 2.338 118 V HA 0.480 4.600 4.120 0.000 0.000 0.255 118 V C 1.250 177.397 176.094 0.088 0.000 1.082 118 V CA 0.296 62.638 62.300 0.069 0.000 0.951 118 V CB 0.585 32.447 31.823 0.064 0.000 1.102 118 V HN 0.479 nan 8.190 nan 0.000 0.489 119 A N 6.098 128.992 122.820 0.123 0.000 2.169 119 A HA 0.392 4.713 4.320 0.000 0.000 0.212 119 A C 0.740 178.485 177.584 0.267 0.000 1.153 119 A CA 0.649 52.795 52.037 0.182 0.000 0.756 119 A CB 0.034 19.140 19.000 0.177 0.000 0.813 119 A HN 0.637 nan 8.150 nan 0.000 0.471 120 I N 0.165 120.854 120.570 0.198 0.000 2.571 120 I HA 0.213 4.383 4.170 0.000 0.000 0.286 120 I C -1.234 174.948 176.117 0.109 0.000 1.134 120 I CA -0.877 60.512 61.300 0.149 0.000 1.052 120 I CB 2.201 40.268 38.000 0.112 0.000 1.237 120 I HN -0.133 nan 8.210 nan 0.000 0.435 121 K N 4.064 124.523 120.400 0.099 0.000 2.270 121 K HA 0.517 4.837 4.320 0.000 0.000 0.276 121 K C 0.147 176.803 176.600 0.093 0.000 1.023 121 K CA -0.171 56.169 56.287 0.089 0.000 0.955 121 K CB 0.974 33.525 32.500 0.085 0.000 0.975 121 K HN 0.641 nan 8.250 nan 0.000 0.471 122 A N 1.735 124.606 122.820 0.084 0.000 2.524 122 A HA 0.427 4.747 4.320 0.000 0.000 0.250 122 A C 1.243 178.891 177.584 0.107 0.000 1.078 122 A CA 0.706 52.795 52.037 0.087 0.000 0.761 122 A CB -0.866 18.173 19.000 0.066 0.000 1.012 122 A HN 0.929 nan 8.150 nan 0.000 0.500 123 G N 1.702 110.590 108.800 0.146 0.000 2.176 123 G HA2 -0.179 3.781 3.960 0.000 0.000 0.253 123 G HA3 -0.179 3.781 3.960 0.000 0.000 0.253 123 G C 0.505 175.583 174.900 0.296 0.000 0.979 123 G CA 0.685 45.902 45.100 0.195 0.000 0.641 123 G HN 2.059 nan 8.290 nan 0.000 0.530 124 S N -0.229 115.603 115.700 0.221 0.000 2.610 124 S HA 0.709 5.179 4.470 0.000 0.000 0.273 124 S C 0.171 174.782 174.600 0.018 0.000 1.274 124 S CA -0.546 57.753 58.200 0.165 0.000 1.023 124 S CB 2.310 65.571 63.200 0.103 0.000 0.962 124 S HN 1.391 nan 8.310 nan 0.000 0.523 125 L N 2.411 123.520 121.223 -0.191 0.000 2.369 125 L HA 0.401 4.741 4.340 0.000 0.000 0.279 125 L C 0.395 177.151 176.870 -0.191 0.000 1.108 125 L CA 0.252 54.732 54.840 -0.600 0.000 0.852 125 L CB -0.374 41.317 42.059 -0.614 0.000 1.169 125 L HN 0.916 nan 8.230 nan 0.000 0.452 126 I N 3.994 124.469 120.570 -0.159 0.000 3.081 126 I HA 0.347 4.517 4.170 0.000 0.000 0.274 126 I C 0.637 176.837 176.117 0.138 0.000 1.178 126 I CA 0.620 61.926 61.300 0.011 0.000 1.460 126 I CB 0.324 38.311 38.000 -0.021 0.000 1.137 126 I HN 0.809 nan 8.210 nan 0.000 0.443 127 A N -0.431 122.462 122.820 0.123 0.000 2.597 127 A HA 0.642 4.962 4.320 0.000 0.000 0.292 127 A C -1.621 176.091 177.584 0.213 0.000 1.057 127 A CA -0.368 51.856 52.037 0.311 0.000 0.674 127 A CB 1.380 20.559 19.000 0.299 0.000 1.278 127 A HN -0.206 nan 8.150 nan 0.000 0.416 128 V N 1.675 121.793 119.914 0.341 0.000 2.483 128 V HA 0.508 4.628 4.120 0.000 0.000 0.297 128 V C -0.737 175.537 176.094 0.299 0.000 1.027 128 V CA -0.226 62.218 62.300 0.240 0.000 0.855 128 V CB 1.290 33.233 31.823 0.200 0.000 0.995 128 V HN 0.694 nan 8.190 nan 0.000 0.424 129 L N 6.069 127.491 121.223 0.333 0.000 2.333 129 L HA 0.622 4.962 4.340 0.000 0.000 0.280 129 L C -0.633 176.513 176.870 0.459 0.000 1.004 129 L CA -0.469 54.623 54.840 0.419 0.000 0.820 129 L CB 2.041 44.404 42.059 0.506 0.000 1.247 129 L HN 0.476 nan 8.230 nan 0.000 0.416 130 I N 4.666 125.443 120.570 0.346 0.000 2.312 130 I HA 0.292 4.462 4.170 0.000 0.000 0.290 130 I C -0.286 176.005 176.117 0.289 0.000 1.008 130 I CA -0.368 61.080 61.300 0.246 0.000 1.226 130 I CB 1.777 39.860 38.000 0.138 0.000 1.371 130 I HN 0.453 nan 8.210 nan 0.000 0.468 131 L N 7.686 129.048 121.223 0.231 0.000 2.265 131 L HA 0.479 4.819 4.340 0.000 0.000 0.288 131 L C -0.093 176.855 176.870 0.130 0.000 1.058 131 L CA -0.411 54.495 54.840 0.111 0.000 0.809 131 L CB 0.617 42.506 42.059 -0.283 0.000 1.179 131 L HN 0.623 nan 8.230 nan 0.000 0.429 132 R N 5.108 125.670 120.500 0.103 0.000 2.343 132 R HA 0.335 4.675 4.340 0.000 0.000 0.320 132 R C -1.114 175.183 176.300 -0.005 0.000 0.956 132 R CA -0.553 55.596 56.100 0.081 0.000 0.836 132 R CB 1.139 31.477 30.300 0.064 0.000 1.151 132 R HN 0.638 nan 8.270 nan 0.000 0.450 133 Q N 3.773 123.541 119.800 -0.055 0.000 2.331 133 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 133 Q C -1.278 174.614 176.000 -0.178 0.000 1.006 133 Q CA -0.352 55.275 55.803 -0.293 0.000 0.818 133 Q CB 2.031 30.237 28.738 -0.887 0.000 1.276 133 Q HN 0.896 nan 8.270 nan 0.000 0.450 134 T N 0.983 115.461 114.554 -0.127 0.000 2.676 134 T HA 0.775 5.125 4.350 0.000 0.000 0.269 134 T C -0.464 174.182 174.700 -0.091 0.000 0.952 134 T CA -0.669 61.391 62.100 -0.067 0.000 1.040 134 T CB 1.231 70.135 68.868 0.060 0.000 1.352 134 T HN 0.761 nan 8.240 nan 0.000 0.554 135 N N -1.277 117.396 118.700 -0.045 0.000 3.116 135 N HA 0.206 4.946 4.740 0.000 0.000 0.244 135 N C -1.290 174.192 175.510 -0.046 0.000 1.485 135 N CA -0.978 51.939 53.050 -0.222 0.000 0.884 135 N CB 0.174 38.608 38.487 -0.088 0.000 1.415 135 N HN 0.849 nan 8.380 nan 0.000 0.524 136 N N -1.638 117.001 118.700 -0.102 0.000 2.378 136 N HA 0.089 4.829 4.740 0.000 0.000 0.243 136 N C -0.646 174.961 175.510 0.162 0.000 1.137 136 N CA -0.367 52.753 53.050 0.116 0.000 0.862 136 N CB 0.043 38.615 38.487 0.141 0.000 1.116 136 N HN 0.487 nan 8.380 nan 0.000 0.499 137 Y N 1.564 121.855 120.300 -0.015 0.000 2.701 137 Y HA 0.259 4.809 4.550 0.000 0.000 0.275 137 Y C -0.063 175.832 175.900 -0.009 0.000 1.133 137 Y CA 0.087 58.182 58.100 -0.008 0.000 1.241 137 Y CB 0.571 39.025 38.460 -0.011 0.000 1.389 137 Y HN 0.315 nan 8.280 nan 0.000 0.486 138 N N -2.099 116.524 118.700 -0.129 0.000 3.526 138 N HA 0.144 4.884 4.740 0.000 0.000 0.328 138 N C -0.414 175.026 175.510 -0.117 0.000 1.601 138 N CA 0.031 52.950 53.050 -0.219 0.000 0.834 138 N CB 0.802 39.112 38.487 -0.295 0.000 1.983 138 N HN -0.118 nan 8.380 nan 0.000 0.579 139 S N -1.188 114.436 115.700 -0.126 0.000 2.743 139 S HA 0.097 4.567 4.470 0.000 0.000 0.230 139 S C -0.534 173.952 174.600 -0.189 0.000 0.950 139 S CA -0.246 57.882 58.200 -0.120 0.000 0.976 139 S CB -0.840 62.301 63.200 -0.098 0.000 0.779 139 S HN 0.401 nan 8.310 nan 0.000 0.487 140 D N 3.128 123.386 120.400 -0.237 0.000 2.412 140 D HA 0.254 4.894 4.640 0.000 0.000 0.257 140 D C -0.622 175.342 176.300 -0.559 0.000 1.217 140 D CA 0.709 54.393 54.000 -0.527 0.000 0.897 140 D CB 0.612 41.171 40.800 -0.402 0.000 1.132 140 D HN 0.256 nan 8.370 nan 0.000 0.493 141 D N 3.478 123.446 120.400 -0.721 0.000 2.363 141 D HA 0.173 4.813 4.640 0.000 0.000 0.258 141 D C -1.124 174.973 176.300 -0.338 0.000 1.259 141 D CA -0.449 53.320 54.000 -0.386 0.000 0.921 141 D CB -0.183 40.501 40.800 -0.193 0.000 1.201 141 D HN 0.158 nan 8.370 nan 0.000 0.524 142 F N 0.701 120.672 119.950 0.034 0.000 2.470 142 F HA 0.470 4.997 4.527 0.000 0.000 0.329 142 F C 0.903 176.743 175.800 0.067 0.000 1.072 142 F CA -0.924 57.092 58.000 0.026 0.000 0.989 142 F CB 1.767 40.808 39.000 0.068 0.000 1.193 142 F HN -0.123 nan 8.300 nan 0.000 0.481 143 Q N 1.854 121.753 119.800 0.166 0.000 2.333 143 Q HA 0.415 4.756 4.340 0.000 0.000 0.267 143 Q C -1.695 174.244 176.000 -0.101 0.000 1.012 143 Q CA -0.770 55.093 55.803 0.099 0.000 0.824 143 Q CB 2.549 31.300 28.738 0.022 0.000 1.290 143 Q HN 0.458 nan 8.270 nan 0.000 0.449 144 F N 1.539 121.391 119.950 -0.163 0.000 2.347 144 F HA 0.305 4.832 4.527 0.000 0.000 0.366 144 F C -0.153 175.273 175.800 -0.623 0.000 1.107 144 F CA -0.815 56.938 58.000 -0.412 0.000 1.058 144 F CB 1.263 40.071 39.000 -0.319 0.000 1.236 144 F HN 0.170 nan 8.300 nan 0.000 0.456 145 V N 3.283 122.876 119.914 -0.535 0.000 2.406 145 V HA 0.196 4.316 4.120 0.000 0.000 0.272 145 V C -0.868 174.872 176.094 -0.590 0.000 1.043 145 V CA -0.874 61.181 62.300 -0.409 0.000 0.915 145 V CB 0.459 32.154 31.823 -0.214 0.000 0.988 145 V HN 0.619 nan 8.190 nan 0.000 0.466 146 W N 3.891 125.221 121.300 0.050 0.000 2.376 146 W HA 0.510 5.170 4.660 0.000 0.000 0.312 146 W C 0.181 176.723 176.519 0.038 0.000 1.060 146 W CA -0.665 56.709 57.345 0.049 0.000 1.221 146 W CB 0.731 30.252 29.460 0.101 0.000 1.281 146 W HN 0.393 nan 8.180 nan 0.000 0.456 147 N N 4.423 123.228 118.700 0.175 0.000 2.485 147 N HA 0.233 4.973 4.740 0.000 0.000 0.243 147 N C -0.653 174.904 175.510 0.079 0.000 0.987 147 N CA -0.395 52.702 53.050 0.078 0.000 0.940 147 N CB 1.191 39.742 38.487 0.106 0.000 1.122 147 N HN 0.222 nan 8.380 nan 0.000 0.509 148 I N 3.154 123.724 120.570 0.001 0.000 2.322 148 I HA 0.201 4.371 4.170 0.000 0.000 0.292 148 I C -0.035 176.012 176.117 -0.118 0.000 1.060 148 I CA -0.404 60.893 61.300 -0.005 0.000 1.309 148 I CB -1.069 36.939 38.000 0.013 0.000 1.415 148 I HN 0.240 nan 8.210 nan 0.000 0.492 149 Y N 3.832 124.114 120.300 -0.029 0.000 2.387 149 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 149 Y C 0.605 176.561 175.900 0.094 0.000 1.067 149 Y CA -0.822 57.312 58.100 0.056 0.000 1.114 149 Y CB 1.810 40.355 38.460 0.141 0.000 1.208 149 Y HN 0.649 nan 8.280 nan 0.000 0.458 150 A N 2.471 125.419 122.820 0.212 0.000 2.290 150 A HA 0.330 4.650 4.320 0.000 0.000 0.310 150 A C 0.515 178.206 177.584 0.179 0.000 1.202 150 A CA -0.650 51.476 52.037 0.149 0.000 0.837 150 A CB 0.308 19.358 19.000 0.084 0.000 1.139 150 A HN 0.908 nan 8.150 nan 0.000 0.509 151 N N 1.265 120.054 118.700 0.149 0.000 2.446 151 N HA -0.040 4.700 4.740 0.000 0.000 0.179 151 N C 0.035 175.593 175.510 0.081 0.000 1.054 151 N CA 0.696 53.816 53.050 0.118 0.000 0.905 151 N CB 0.123 38.667 38.487 0.094 0.000 0.973 151 N HN 0.897 nan 8.380 nan 0.000 0.448 152 N N -0.209 118.537 118.700 0.076 0.000 2.647 152 N HA 0.145 4.885 4.740 0.000 0.000 0.266 152 N C -1.584 173.966 175.510 0.065 0.000 1.373 152 N CA -0.492 52.595 53.050 0.062 0.000 0.807 152 N CB 1.205 39.722 38.487 0.050 0.000 1.513 152 N HN -0.308 nan 8.380 nan 0.000 0.505 153 D N 0.244 120.681 120.400 0.062 0.000 2.345 153 D HA 0.238 4.878 4.640 0.000 0.000 0.247 153 D C -0.304 176.039 176.300 0.072 0.000 1.108 153 D CA 0.002 54.044 54.000 0.069 0.000 0.894 153 D CB 1.607 42.445 40.800 0.063 0.000 1.203 153 D HN 0.220 nan 8.370 nan 0.000 0.430 154 V N 3.117 123.086 119.914 0.092 0.000 2.293 154 V HA 0.138 4.258 4.120 0.000 0.000 0.275 154 V C 0.292 176.463 176.094 0.128 0.000 1.021 154 V CA -0.726 61.639 62.300 0.110 0.000 0.815 154 V CB 1.505 33.408 31.823 0.134 0.000 1.025 154 V HN 0.243 nan 8.190 nan 0.000 0.448 155 V N 5.788 125.758 119.914 0.093 0.000 2.546 155 V HA 0.339 4.459 4.120 0.000 0.000 0.284 155 V C 0.115 176.251 176.094 0.070 0.000 1.050 155 V CA -0.286 62.059 62.300 0.075 0.000 0.981 155 V CB 1.951 33.805 31.823 0.052 0.000 0.990 155 V HN 0.559 nan 8.190 nan 0.000 0.474 156 V N 7.640 127.582 119.914 0.046 0.000 2.313 156 V HA 0.316 4.436 4.120 0.000 0.000 0.278 156 V C -2.276 173.820 176.094 0.003 0.000 1.017 156 V CA -1.923 60.386 62.300 0.015 0.000 0.823 156 V CB 1.569 33.369 31.823 -0.039 0.000 1.010 156 V HN 0.785 nan 8.190 nan 0.000 0.443 157 P HA 0.015 nan 4.420 nan 0.000 0.265 157 P C 0.193 177.487 177.300 -0.010 0.000 1.187 157 P CA 0.375 63.475 63.100 -0.000 0.000 0.766 157 P CB 0.339 32.037 31.700 -0.003 0.000 0.820 158 T N 2.252 116.804 114.554 -0.004 0.000 2.901 158 T HA 0.433 4.783 4.350 0.000 0.000 0.301 158 T C 0.713 175.401 174.700 -0.021 0.000 1.012 158 T CA -0.221 61.877 62.100 -0.004 0.000 1.135 158 T CB -0.253 68.624 68.868 0.016 0.000 0.936 158 T HN 0.426 nan 8.240 nan 0.000 0.539 159 G N 2.697 111.481 108.800 -0.026 0.000 2.543 159 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 159 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 159 G C 0.371 175.232 174.900 -0.066 0.000 1.310 159 G CA -0.445 44.622 45.100 -0.055 0.000 1.025 159 G HN 1.018 nan 8.290 nan 0.000 0.502 160 G N -2.011 106.711 108.800 -0.129 0.000 2.528 160 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 160 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 160 G C 0.078 174.971 174.900 -0.012 0.000 1.192 160 G CA -0.320 44.688 45.100 -0.153 0.000 0.921 160 G HN 0.789 nan 8.290 nan 0.000 0.512 161 c N -0.670 118.004 118.600 0.124 0.000 2.396 161 c HA 0.492 5.063 4.570 0.000 0.000 0.359 161 c C 0.357 174.252 174.090 -0.324 0.000 1.307 161 c CA -0.335 55.913 56.329 -0.135 0.000 2.392 161 c CB 1.138 43.547 42.510 -0.169 0.000 2.245 161 c HN 0.758 nan 8.230 nan 0.000 0.615 162 D N -0.348 119.664 120.400 -0.647 0.000 2.256 162 D HA 0.449 5.089 4.640 0.000 0.000 0.240 162 D C -0.855 175.077 176.300 -0.613 0.000 1.062 162 D CA -0.189 53.420 54.000 -0.650 0.000 0.832 162 D CB 1.208 41.517 40.800 -0.819 0.000 1.135 162 D HN 0.246 nan 8.370 nan 0.000 0.484 163 V N 3.809 123.465 119.914 -0.429 0.000 2.218 163 V HA 0.186 4.306 4.120 0.000 0.000 0.261 163 V C -0.001 175.987 176.094 -0.176 0.000 1.142 163 V CA -0.623 61.444 62.300 -0.389 0.000 0.965 163 V CB 0.274 31.808 31.823 -0.481 0.000 1.190 163 V HN 0.596 nan 8.190 nan 0.000 0.478 164 S N 4.076 119.722 115.700 -0.090 0.000 2.506 164 S HA 0.486 4.956 4.470 0.000 0.000 0.291 164 S C 0.443 175.037 174.600 -0.010 0.000 1.230 164 S CA -0.035 58.173 58.200 0.013 0.000 1.107 164 S CB 0.416 63.686 63.200 0.117 0.000 0.942 164 S HN 0.910 nan 8.310 nan 0.000 0.502 165 A N 3.956 126.768 122.820 -0.013 0.000 2.374 165 A HA 0.553 4.874 4.320 0.000 0.000 0.305 165 A C 0.837 178.417 177.584 -0.008 0.000 1.053 165 A CA -0.992 51.037 52.037 -0.013 0.000 0.726 165 A CB 1.051 20.041 19.000 -0.017 0.000 1.229 165 A HN 0.749 nan 8.150 nan 0.000 0.431 166 R N 0.544 121.039 120.500 -0.008 0.000 2.096 166 R HA 0.024 4.364 4.340 0.000 0.000 0.229 166 R C 0.344 176.640 176.300 -0.007 0.000 1.134 166 R CA 2.032 58.128 56.100 -0.007 0.000 0.917 166 R CB 0.010 30.305 30.300 -0.007 0.000 0.832 166 R HN 0.879 nan 8.270 nan 0.000 0.430 167 D N -3.022 117.373 120.400 -0.009 0.000 3.928 167 D HA -0.101 4.539 4.640 0.000 0.000 0.371 167 D C -1.571 174.723 176.300 -0.011 0.000 1.603 167 D CA -0.338 53.656 54.000 -0.009 0.000 0.908 167 D CB 0.334 41.131 40.800 -0.005 0.000 1.483 167 D HN -0.123 nan 8.370 nan 0.000 0.564 168 V N 2.208 122.117 119.914 -0.008 0.000 2.356 168 V HA 0.273 4.393 4.120 0.000 0.000 0.244 168 V C -0.147 175.943 176.094 -0.007 0.000 1.120 168 V CA 0.705 63.000 62.300 -0.007 0.000 1.181 168 V CB -0.901 30.922 31.823 -0.000 0.000 1.244 168 V HN 0.466 nan 8.190 nan 0.000 0.487 169 T N 6.370 120.914 114.554 -0.016 0.000 2.871 169 T HA 0.089 4.439 4.350 0.000 0.000 0.296 169 T C 0.254 174.947 174.700 -0.012 0.000 0.998 169 T CA 0.015 62.104 62.100 -0.017 0.000 1.162 169 T CB 0.714 69.563 68.868 -0.031 0.000 0.947 169 T HN 0.532 nan 8.240 nan 0.000 0.536 170 V N 4.984 124.897 119.914 -0.002 0.000 2.352 170 V HA 0.084 4.204 4.120 0.000 0.000 0.253 170 V C 1.506 177.603 176.094 0.006 0.000 1.083 170 V CA -0.165 62.143 62.300 0.013 0.000 0.993 170 V CB 0.446 32.283 31.823 0.023 0.000 1.111 170 V HN 1.052 nan 8.190 nan 0.000 0.490 171 T N 5.341 119.890 114.554 -0.008 0.000 3.802 171 T HA 0.087 4.437 4.350 0.000 0.000 0.243 171 T C 1.384 176.113 174.700 0.049 0.000 0.934 171 T CA 0.249 62.319 62.100 -0.051 0.000 0.931 171 T CB -0.715 68.062 68.868 -0.151 0.000 1.167 171 T HN 0.604 nan 8.240 nan 0.000 0.655 172 L N 1.921 123.189 121.223 0.074 0.000 2.201 172 L HA 0.149 4.489 4.340 0.000 0.000 0.212 172 L C -1.084 175.879 176.870 0.155 0.000 1.105 172 L CA 0.218 55.130 54.840 0.120 0.000 0.775 172 L CB -0.656 41.451 42.059 0.080 0.000 0.913 172 L HN 0.299 nan 8.230 nan 0.000 0.440 173 P HA -0.108 nan 4.420 nan 0.000 0.225 173 P C -0.735 176.703 177.300 0.229 0.000 1.054 173 P CA 0.234 63.419 63.100 0.142 0.000 1.244 173 P CB -0.875 30.889 31.700 0.106 0.000 1.310 174 D N 1.986 122.465 120.400 0.132 0.000 3.041 174 D HA -0.245 4.395 4.640 0.000 0.000 0.207 174 D C 1.348 177.607 176.300 -0.069 0.000 1.077 174 D CA 0.606 54.645 54.000 0.064 0.000 0.782 174 D CB -0.090 40.736 40.800 0.043 0.000 1.169 174 D HN 0.372 nan 8.370 nan 0.000 0.517 175 Y N 4.116 124.169 120.300 -0.411 0.000 2.725 175 Y HA -0.374 4.176 4.550 0.000 0.000 0.225 175 Y C -1.129 174.398 175.900 -0.621 0.000 1.436 175 Y CA 2.785 60.388 58.100 -0.828 0.000 0.920 175 Y CB -1.625 36.573 38.460 -0.436 0.000 0.673 175 Y HN 0.557 nan 8.280 nan 0.000 0.564 176 P HA 0.124 nan 4.420 nan 0.000 0.230 176 P C 0.881 178.088 177.300 -0.155 0.000 1.168 176 P CA 1.242 63.957 63.100 -0.642 0.000 0.793 176 P CB -0.342 31.168 31.700 -0.317 0.000 0.851 177 G N 0.972 109.780 108.800 0.013 0.000 2.630 177 G HA2 0.289 4.249 3.960 0.000 0.000 0.236 177 G HA3 0.289 4.249 3.960 0.000 0.000 0.236 177 G C -0.287 174.692 174.900 0.132 0.000 1.248 177 G CA 0.170 45.332 45.100 0.103 0.000 0.844 177 G HN 0.364 nan 8.290 nan 0.000 0.588 178 S N -0.849 114.871 115.700 0.033 0.000 2.575 178 S HA 0.640 5.110 4.470 0.000 0.000 0.278 178 S C -0.509 174.074 174.600 -0.028 0.000 1.139 178 S CA -0.190 57.993 58.200 -0.028 0.000 0.954 178 S CB 1.588 64.773 63.200 -0.024 0.000 1.054 178 S HN 1.730 nan 8.310 nan 0.000 0.483 179 V N -0.536 119.347 119.914 -0.051 0.000 3.019 179 V HA 0.916 5.036 4.120 0.000 0.000 0.317 179 V C -2.890 173.183 176.094 -0.035 0.000 1.094 179 V CA -2.744 59.535 62.300 -0.034 0.000 1.000 179 V CB 1.672 33.476 31.823 -0.033 0.000 1.060 179 V HN 0.834 nan 8.190 nan 0.000 0.443 180 P HA 0.525 nan 4.420 nan 0.000 0.284 180 P C -0.944 176.341 177.300 -0.026 0.000 1.258 180 P CA -0.431 62.657 63.100 -0.021 0.000 0.824 180 P CB 1.555 33.247 31.700 -0.013 0.000 1.038 181 I N 3.394 123.948 120.570 -0.027 0.000 2.359 181 I HA 0.252 4.422 4.170 0.000 0.000 0.284 181 I C -2.254 173.847 176.117 -0.027 0.000 1.018 181 I CA -2.659 58.622 61.300 -0.032 0.000 1.173 181 I CB 1.520 39.495 38.000 -0.042 0.000 1.326 181 I HN 0.051 nan 8.210 nan 0.000 0.462 182 P HA 0.264 nan 4.420 nan 0.000 0.270 182 P C -0.857 176.431 177.300 -0.019 0.000 1.242 182 P CA 0.049 63.138 63.100 -0.017 0.000 0.768 182 P CB 0.470 32.163 31.700 -0.013 0.000 0.820 183 L N 3.361 124.573 121.223 -0.019 0.000 2.737 183 L HA 0.377 4.717 4.340 0.000 0.000 0.261 183 L C -0.760 176.100 176.870 -0.016 0.000 0.949 183 L CA -0.071 54.758 54.840 -0.019 0.000 0.952 183 L CB 1.578 43.619 42.059 -0.029 0.000 1.337 183 L HN 0.388 nan 8.230 nan 0.000 0.430 184 T N 0.925 115.472 114.554 -0.011 0.000 2.907 184 T HA 0.857 5.207 4.350 0.000 0.000 0.290 184 T C -0.558 174.116 174.700 -0.042 0.000 1.066 184 T CA -0.686 61.413 62.100 -0.003 0.000 1.012 184 T CB 2.211 71.096 68.868 0.028 0.000 1.184 184 T HN 0.528 nan 8.240 nan 0.000 0.522 185 V N -0.625 119.261 119.914 -0.047 0.000 2.808 185 V HA 0.885 5.005 4.120 0.000 0.000 0.308 185 V C -1.495 174.576 176.094 -0.038 0.000 1.099 185 V CA -1.442 60.754 62.300 -0.174 0.000 0.920 185 V CB 0.970 32.590 31.823 -0.338 0.000 1.014 185 V HN 1.234 nan 8.190 nan 0.000 0.425 186 Y N 0.864 121.097 120.300 -0.112 0.000 2.545 186 Y HA 0.940 5.490 4.550 0.000 0.000 0.348 186 Y C -0.641 175.221 175.900 -0.063 0.000 1.002 186 Y CA -1.343 56.715 58.100 -0.070 0.000 1.039 186 Y CB 1.605 40.032 38.460 -0.055 0.000 1.271 186 Y HN 0.772 nan 8.280 nan 0.000 0.467 187 c N 1.978 120.618 118.600 0.066 0.000 2.441 187 c HA 0.704 5.274 4.570 0.000 0.000 0.318 187 c C 1.462 175.613 174.090 0.102 0.000 1.222 187 c CA -0.121 56.217 56.329 0.015 0.000 1.474 187 c CB 0.942 43.457 42.510 0.008 0.000 2.125 187 c HN 1.155 nan 8.230 nan 0.000 0.479 188 A N 2.102 124.975 122.820 0.089 0.000 1.978 188 A HA -0.076 4.244 4.320 0.000 0.000 0.220 188 A C 0.830 178.442 177.584 0.046 0.000 1.170 188 A CA 1.698 53.783 52.037 0.080 0.000 0.636 188 A CB -0.067 18.963 19.000 0.050 0.000 0.810 188 A HN 0.776 nan 8.150 nan 0.000 0.448 189 K N 0.356 120.779 120.400 0.038 0.000 2.463 189 K HA 0.330 4.650 4.320 0.000 0.000 0.255 189 K C -0.465 176.157 176.600 0.036 0.000 0.942 189 K CA -0.275 56.030 56.287 0.031 0.000 0.814 189 K CB 1.587 34.101 32.500 0.024 0.000 1.122 189 K HN 0.201 nan 8.250 nan 0.000 0.425 190 S N 3.342 119.061 115.700 0.033 0.000 2.558 190 S HA 0.027 4.497 4.470 0.000 0.000 0.291 190 S C -0.202 174.418 174.600 0.033 0.000 1.306 190 S CA 0.462 58.681 58.200 0.031 0.000 1.056 190 S CB 0.185 63.401 63.200 0.027 0.000 0.836 190 S HN 0.571 nan 8.310 nan 0.000 0.504 191 Q N 2.323 122.140 119.800 0.029 0.000 2.647 191 Q HA 0.372 4.712 4.340 0.000 0.000 0.283 191 Q C -1.825 174.183 176.000 0.013 0.000 0.943 191 Q CA -1.181 54.642 55.803 0.032 0.000 0.813 191 Q CB 0.411 29.184 28.738 0.059 0.000 1.477 191 Q HN 0.592 nan 8.270 nan 0.000 0.393 192 N N 1.341 120.051 118.700 0.015 0.000 2.458 192 N HA 0.425 5.165 4.740 0.000 0.000 0.270 192 N C -0.837 174.654 175.510 -0.031 0.000 1.102 192 N CA 0.110 53.163 53.050 0.004 0.000 0.967 192 N CB 0.799 39.296 38.487 0.016 0.000 1.078 192 N HN 0.447 nan 8.380 nan 0.000 0.471 193 L N 0.483 121.685 121.223 -0.035 0.000 2.323 193 L HA 0.790 5.130 4.340 0.000 0.000 0.265 193 L C 0.706 177.585 176.870 0.016 0.000 1.012 193 L CA -0.955 53.844 54.840 -0.069 0.000 0.820 193 L CB 2.248 44.271 42.059 -0.060 0.000 1.334 193 L HN 0.522 nan 8.230 nan 0.000 0.427 194 G N 0.241 109.053 108.800 0.020 0.000 2.690 194 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 194 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 194 G C -2.211 172.698 174.900 0.014 0.000 1.399 194 G CA -0.323 44.797 45.100 0.034 0.000 0.890 194 G HN 0.533 nan 8.290 nan 0.000 0.485 195 Y N -0.720 119.445 120.300 -0.225 0.000 2.625 195 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 195 Y C -1.504 174.271 175.900 -0.209 0.000 1.123 195 Y CA -2.292 55.545 58.100 -0.439 0.000 1.046 195 Y CB 1.644 39.579 38.460 -0.874 0.000 1.299 195 Y HN 1.133 nan 8.280 nan 0.000 0.464 196 Y N 0.428 120.604 120.300 -0.206 0.000 2.581 196 Y HA 0.762 5.312 4.550 0.000 0.000 0.337 196 Y C -2.073 173.806 175.900 -0.034 0.000 1.108 196 Y CA -2.324 55.659 58.100 -0.195 0.000 1.033 196 Y CB 0.914 39.293 38.460 -0.135 0.000 1.318 196 Y HN 0.809 nan 8.280 nan 0.000 0.459 197 L N 3.197 124.590 121.223 0.283 0.000 2.399 197 L HA 0.834 5.174 4.340 0.000 0.000 0.265 197 L C -0.064 177.029 176.870 0.371 0.000 1.089 197 L CA -0.800 54.182 54.840 0.235 0.000 0.802 197 L CB 1.818 44.003 42.059 0.210 0.000 1.180 197 L HN 0.935 nan 8.230 nan 0.000 0.454 198 S N -0.006 115.859 115.700 0.275 0.000 2.533 198 S HA 0.920 5.390 4.470 0.000 0.000 0.271 198 S C -0.660 174.125 174.600 0.308 0.000 1.143 198 S CA -0.207 58.179 58.200 0.310 0.000 0.891 198 S CB 2.125 65.496 63.200 0.283 0.000 1.105 198 S HN 1.170 nan 8.310 nan 0.000 0.468 199 G N 0.778 109.814 108.800 0.394 0.000 2.336 199 G HA2 0.406 4.366 3.960 0.000 0.000 0.300 199 G HA3 0.406 4.366 3.960 0.000 0.000 0.300 199 G C -0.977 174.111 174.900 0.314 0.000 1.375 199 G CA -0.591 44.736 45.100 0.378 0.000 0.885 199 G HN 0.893 nan 8.290 nan 0.000 0.599 200 T N 1.574 116.265 114.554 0.228 0.000 2.853 200 T HA 0.512 4.862 4.350 0.000 0.000 0.298 200 T C 0.434 175.148 174.700 0.023 0.000 0.978 200 T CA 0.648 62.811 62.100 0.105 0.000 1.152 200 T CB 0.942 69.864 68.868 0.091 0.000 0.914 200 T HN 0.580 nan 8.240 nan 0.000 0.539 201 T N 1.786 116.280 114.554 -0.099 0.000 2.940 201 T HA 0.582 4.932 4.350 0.000 0.000 0.288 201 T C 0.787 175.415 174.700 -0.120 0.000 1.033 201 T CA -0.519 61.442 62.100 -0.231 0.000 1.033 201 T CB 1.387 70.068 68.868 -0.312 0.000 1.079 201 T HN 0.597 nan 8.240 nan 0.000 0.496 202 A N 1.840 124.588 122.820 -0.119 0.000 2.508 202 A HA 0.367 4.687 4.320 0.000 0.000 0.257 202 A C 0.078 177.629 177.584 -0.056 0.000 1.226 202 A CA -0.354 51.648 52.037 -0.058 0.000 0.947 202 A CB 0.108 19.094 19.000 -0.023 0.000 1.079 202 A HN 0.795 nan 8.150 nan 0.000 0.531 203 D N -2.486 117.866 120.400 -0.081 0.000 2.552 203 D HA 0.495 5.135 4.640 0.000 0.000 0.239 203 D C 0.694 176.955 176.300 -0.066 0.000 1.139 203 D CA 0.065 54.028 54.000 -0.062 0.000 0.914 203 D CB 1.393 42.158 40.800 -0.058 0.000 1.461 203 D HN -0.071 nan 8.370 nan 0.000 0.462 204 A N 0.591 123.383 122.820 -0.047 0.000 2.019 204 A HA 0.087 4.407 4.320 0.000 0.000 0.219 204 A C 1.872 179.425 177.584 -0.051 0.000 1.164 204 A CA 1.769 53.780 52.037 -0.044 0.000 0.644 204 A CB -1.013 17.968 19.000 -0.032 0.000 0.805 204 A HN 0.687 nan 8.150 nan 0.000 0.449 205 G N -1.040 107.728 108.800 -0.054 0.000 2.920 205 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 205 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 205 G C 0.576 175.428 174.900 -0.080 0.000 1.159 205 G CA 0.479 45.546 45.100 -0.055 0.000 0.784 205 G HN 0.728 nan 8.290 nan 0.000 0.535 206 N N -0.084 118.552 118.700 -0.106 0.000 2.710 206 N HA -0.271 4.469 4.740 0.000 0.000 0.249 206 N C 0.961 176.333 175.510 -0.230 0.000 1.059 206 N CA 0.689 53.642 53.050 -0.161 0.000 0.720 206 N CB -0.847 37.567 38.487 -0.123 0.000 0.983 206 N HN 0.497 nan 8.380 nan 0.000 0.544 207 S N -0.928 114.642 115.700 -0.217 0.000 2.900 207 S HA 0.358 4.828 4.470 0.000 0.000 0.253 207 S C 0.056 174.528 174.600 -0.213 0.000 1.029 207 S CA -0.541 57.533 58.200 -0.210 0.000 1.096 207 S CB 0.296 63.460 63.200 -0.061 0.000 1.067 207 S HN 0.290 nan 8.310 nan 0.000 0.610 208 I N 2.570 122.979 120.570 -0.268 0.000 2.390 208 I HA 0.443 4.613 4.170 0.000 0.000 0.283 208 I C -1.079 174.911 176.117 -0.211 0.000 1.016 208 I CA -0.833 60.393 61.300 -0.123 0.000 1.151 208 I CB 0.939 38.917 38.000 -0.036 0.000 1.293 208 I HN 0.091 nan 8.210 nan 0.000 0.458 209 F N 4.122 124.088 119.950 0.027 0.000 2.506 209 F HA 0.124 4.651 4.527 0.000 0.000 0.371 209 F C 1.504 177.325 175.800 0.035 0.000 1.078 209 F CA 0.098 58.114 58.000 0.027 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 3.439 118.072 114.554 0.131 0.000 2.923 210 T HA -0.212 4.138 4.350 0.000 0.000 0.309 210 T C 0.415 175.187 174.700 0.121 0.000 1.059 210 T CA 0.172 62.332 62.100 0.099 0.000 1.133 210 T CB -0.158 68.754 68.868 0.073 0.000 1.053 210 T HN 0.620 nan 8.240 nan 0.000 0.530 211 N N 2.105 120.863 118.700 0.096 0.000 2.420 211 N HA 0.078 4.818 4.740 0.000 0.000 0.262 211 N C -0.791 174.765 175.510 0.077 0.000 1.144 211 N CA -0.217 52.890 53.050 0.095 0.000 0.952 211 N CB 0.401 38.939 38.487 0.085 0.000 1.081 211 N HN 0.391 nan 8.380 nan 0.000 0.480 212 T N 2.585 117.187 114.554 0.079 0.000 2.842 212 T HA 0.646 4.996 4.350 0.000 0.000 0.308 212 T C -0.832 173.907 174.700 0.066 0.000 1.041 212 T CA -0.395 61.745 62.100 0.067 0.000 0.964 212 T CB 0.925 69.833 68.868 0.067 0.000 0.972 212 T HN 0.698 nan 8.240 nan 0.000 0.460 213 A N 1.984 124.842 122.820 0.063 0.000 2.569 213 A HA 0.707 5.027 4.320 0.000 0.000 0.292 213 A C 0.602 178.231 177.584 0.075 0.000 1.032 213 A CA -0.515 51.566 52.037 0.074 0.000 0.669 213 A CB 0.830 19.879 19.000 0.082 0.000 1.290 213 A HN 0.499 nan 8.150 nan 0.000 0.422 214 S N 0.217 115.977 115.700 0.100 0.000 2.433 214 S HA 0.229 4.699 4.470 0.000 0.000 0.216 214 S C 0.804 175.501 174.600 0.163 0.000 1.031 214 S CA 0.359 58.624 58.200 0.108 0.000 0.931 214 S CB -0.459 62.800 63.200 0.099 0.000 0.875 214 S HN 1.117 nan 8.310 nan 0.000 0.553 215 F N 3.882 123.844 119.950 0.020 0.000 2.292 215 F HA -0.007 4.520 4.527 0.000 0.000 0.369 215 F C 0.604 176.415 175.800 0.018 0.000 1.045 215 F CA 0.410 58.421 58.000 0.018 0.000 0.937 215 F CB -0.328 38.684 39.000 0.020 0.000 0.852 215 F HN 0.283 nan 8.300 nan 0.000 0.521 216 S N 6.234 121.927 115.700 -0.012 0.000 3.509 216 S HA -0.154 4.316 4.470 0.000 0.000 0.314 216 S C -2.200 172.275 174.600 -0.209 0.000 0.844 216 S CA -0.343 57.748 58.200 -0.182 0.000 1.361 216 S CB -0.526 62.462 63.200 -0.354 0.000 1.359 216 S HN 0.632 nan 8.310 nan 0.000 0.501 217 P HA 0.166 nan 4.420 nan 0.000 0.258 217 P C 0.075 177.328 177.300 -0.077 0.000 1.214 217 P CA 0.255 63.320 63.100 -0.058 0.000 0.872 217 P CB -0.068 31.623 31.700 -0.014 0.000 0.890 218 A N 4.280 127.043 122.820 -0.097 0.000 2.701 218 A HA -0.085 4.235 4.320 0.000 0.000 0.290 218 A C 0.869 178.414 177.584 -0.063 0.000 1.534 218 A CA 0.129 52.106 52.037 -0.099 0.000 1.137 218 A CB -0.878 18.068 19.000 -0.090 0.000 1.032 218 A HN 0.621 nan 8.150 nan 0.000 0.580 219 Q N 1.415 121.175 119.800 -0.067 0.000 2.421 219 Q HA 0.368 4.709 4.340 0.000 0.000 0.255 219 Q C 1.246 177.212 176.000 -0.056 0.000 1.013 219 Q CA 1.009 56.784 55.803 -0.046 0.000 0.895 219 Q CB 0.302 29.014 28.738 -0.044 0.000 1.271 219 Q HN 1.518 nan 8.270 nan 0.000 0.460 220 G N 1.153 109.936 108.800 -0.028 0.000 2.195 220 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 220 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 220 G C 0.139 175.044 174.900 0.007 0.000 0.984 220 G CA 0.258 45.341 45.100 -0.027 0.000 0.633 220 G HN 0.504 nan 8.290 nan 0.000 0.525 221 V N -0.065 119.875 119.914 0.043 0.000 6.828 221 V HA 0.969 5.090 4.120 0.000 0.000 0.202 221 V C 1.451 177.643 176.094 0.163 0.000 1.630 221 V CA 0.723 63.108 62.300 0.143 0.000 0.797 221 V CB 0.238 32.189 31.823 0.213 0.000 1.738 221 V HN 2.096 nan 8.190 nan 0.000 0.341 222 G N -0.939 107.998 108.800 0.229 0.000 2.402 222 G HA2 0.167 4.127 3.960 0.000 0.000 0.666 222 G HA3 0.167 4.127 3.960 0.000 0.000 0.666 222 G C -1.428 173.597 174.900 0.209 0.000 1.402 222 G CA -0.453 44.761 45.100 0.190 0.000 0.920 222 G HN 0.591 nan 8.290 nan 0.000 0.651 223 V N 1.751 121.765 119.914 0.168 0.000 2.509 223 V HA 0.688 4.808 4.120 0.000 0.000 0.284 223 V C 0.573 176.775 176.094 0.180 0.000 1.047 223 V CA -0.148 62.212 62.300 0.100 0.000 0.952 223 V CB 1.560 33.407 31.823 0.040 0.000 0.988 223 V HN 0.907 nan 8.190 nan 0.000 0.469 224 Q N 3.951 123.817 119.800 0.111 0.000 2.337 224 Q HA 0.609 4.949 4.340 0.000 0.000 0.270 224 Q C -1.726 174.332 176.000 0.096 0.000 1.043 224 Q CA -0.690 55.205 55.803 0.153 0.000 0.794 224 Q CB 2.052 30.849 28.738 0.098 0.000 1.281 224 Q HN 0.688 nan 8.270 nan 0.000 0.446 225 L N 2.017 123.321 121.223 0.136 0.000 2.322 225 L HA 0.611 4.951 4.340 0.000 0.000 0.279 225 L C 0.043 176.957 176.870 0.073 0.000 1.036 225 L CA -0.551 54.332 54.840 0.072 0.000 0.807 225 L CB 1.945 44.038 42.059 0.056 0.000 1.226 225 L HN 0.600 nan 8.230 nan 0.000 0.433 226 T N 1.982 116.563 114.554 0.045 0.000 2.906 226 T HA 0.536 4.886 4.350 0.000 0.000 0.295 226 T C -0.967 173.760 174.700 0.046 0.000 1.061 226 T CA -0.750 61.377 62.100 0.044 0.000 1.000 226 T CB 1.317 70.201 68.868 0.028 0.000 1.103 226 T HN 0.724 nan 8.240 nan 0.000 0.486 227 R N 2.789 123.321 120.500 0.053 0.000 2.358 227 R HA 0.467 4.807 4.340 0.000 0.000 0.309 227 R C -0.324 176.000 176.300 0.040 0.000 1.026 227 R CA -0.635 55.501 56.100 0.059 0.000 0.909 227 R CB -0.418 29.943 30.300 0.102 0.000 1.153 227 R HN 0.874 nan 8.270 nan 0.000 0.515 228 N N 2.071 120.788 118.700 0.029 0.000 2.714 228 N HA -0.258 4.482 4.740 0.000 0.000 0.253 228 N C 0.580 176.102 175.510 0.019 0.000 1.024 228 N CA 0.740 53.803 53.050 0.021 0.000 0.726 228 N CB -0.598 37.903 38.487 0.022 0.000 0.908 228 N HN 1.131 nan 8.380 nan 0.000 0.542 229 G N -1.551 107.260 108.800 0.018 0.000 2.320 229 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 229 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 229 G C 0.275 175.186 174.900 0.018 0.000 1.033 229 G CA 0.620 45.729 45.100 0.016 0.000 0.620 229 G HN 0.419 nan 8.290 nan 0.000 0.517 230 T N 2.022 116.589 114.554 0.022 0.000 2.832 230 T HA 0.574 4.924 4.350 0.000 0.000 0.296 230 T C 0.839 175.556 174.700 0.028 0.000 0.968 230 T CA -0.162 61.950 62.100 0.021 0.000 1.107 230 T CB 1.282 70.161 68.868 0.019 0.000 0.916 230 T HN 0.334 nan 8.240 nan 0.000 0.517 231 I N 3.412 123.997 120.570 0.024 0.000 2.575 231 I HA 0.248 4.418 4.170 0.000 0.000 0.285 231 I C 0.155 176.294 176.117 0.035 0.000 1.085 231 I CA -0.209 61.111 61.300 0.033 0.000 1.403 231 I CB 0.723 38.737 38.000 0.025 0.000 1.409 231 I HN 0.475 nan 8.210 nan 0.000 0.557 232 I N 8.240 128.848 120.570 0.063 0.000 2.388 232 I HA 0.269 4.439 4.170 0.000 0.000 0.281 232 I C -2.158 174.018 176.117 0.099 0.000 1.046 232 I CA -1.819 59.521 61.300 0.066 0.000 1.187 232 I CB 0.816 38.873 38.000 0.097 0.000 1.351 232 I HN 0.280 nan 8.210 nan 0.000 0.472 233 P HA 0.208 nan 4.420 nan 0.000 0.277 233 P C -0.279 177.063 177.300 0.069 0.000 1.240 233 P CA -0.399 62.716 63.100 0.025 0.000 0.798 233 P CB 1.064 32.749 31.700 -0.025 0.000 0.979 234 A N 2.382 125.247 122.820 0.074 0.000 2.540 234 A HA 0.038 4.358 4.320 0.000 0.000 0.239 234 A C 0.599 178.207 177.584 0.041 0.000 1.061 234 A CA 0.287 52.426 52.037 0.170 0.000 0.758 234 A CB -1.464 17.614 19.000 0.130 0.000 0.991 234 A HN 0.741 nan 8.150 nan 0.000 0.502 235 N N -0.642 118.076 118.700 0.031 0.000 2.758 235 N HA -0.210 4.530 4.740 0.000 0.000 0.248 235 N C -0.671 174.742 175.510 -0.160 0.000 1.076 235 N CA 1.165 54.095 53.050 -0.200 0.000 0.696 235 N CB -1.291 37.059 38.487 -0.228 0.000 0.979 235 N HN 0.847 nan 8.380 nan 0.000 0.550 236 N N 0.101 118.758 118.700 -0.072 0.000 2.573 236 N HA 0.244 4.984 4.740 0.000 0.000 0.262 236 N C -1.230 174.222 175.510 -0.097 0.000 1.029 236 N CA -0.417 52.584 53.050 -0.082 0.000 0.882 236 N CB 0.995 39.443 38.487 -0.064 0.000 1.204 236 N HN 0.080 nan 8.380 nan 0.000 0.519 237 T N 2.236 116.741 114.554 -0.082 0.000 2.817 237 T HA 0.127 4.477 4.350 0.000 0.000 0.295 237 T C 0.105 174.684 174.700 -0.202 0.000 0.958 237 T CA -0.149 61.894 62.100 -0.094 0.000 1.157 237 T CB 0.425 69.288 68.868 -0.008 0.000 0.898 237 T HN 0.198 nan 8.240 nan 0.000 0.536 238 V N 3.953 123.611 119.914 -0.427 0.000 2.370 238 V HA 0.312 4.432 4.120 0.000 0.000 0.279 238 V C 0.550 176.521 176.094 -0.204 0.000 1.029 238 V CA -0.648 61.410 62.300 -0.403 0.000 0.870 238 V CB 1.635 33.006 31.823 -0.754 0.000 0.984 238 V HN 0.947 nan 8.190 nan 0.000 0.451 239 S N 5.039 120.698 115.700 -0.070 0.000 2.448 239 S HA 0.357 4.827 4.470 0.000 0.000 0.279 239 S C 0.873 175.506 174.600 0.055 0.000 1.195 239 S CA -0.533 57.667 58.200 0.001 0.000 1.051 239 S CB 0.335 63.534 63.200 -0.002 0.000 0.948 239 S HN 0.644 nan 8.310 nan 0.000 0.493 240 L N 5.106 126.386 121.223 0.095 0.000 2.492 240 L HA 0.257 4.597 4.340 0.000 0.000 0.223 240 L C 1.663 178.569 176.870 0.061 0.000 1.132 240 L CA 0.550 55.454 54.840 0.107 0.000 0.850 240 L CB -1.012 41.130 42.059 0.139 0.000 0.966 240 L HN 1.050 nan 8.230 nan 0.000 0.454 241 G N 0.212 109.038 108.800 0.043 0.000 2.525 241 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 241 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 241 G C -0.106 174.809 174.900 0.025 0.000 1.238 241 G CA -0.283 44.835 45.100 0.030 0.000 0.926 241 G HN 0.448 nan 8.290 nan 0.000 0.574 242 A N -0.788 122.046 122.820 0.023 0.000 2.289 242 A HA 0.692 5.012 4.320 0.000 0.000 0.298 242 A C 0.038 177.635 177.584 0.021 0.000 1.208 242 A CA 0.257 52.306 52.037 0.020 0.000 0.845 242 A CB 1.178 20.190 19.000 0.021 0.000 1.125 242 A HN 1.785 nan 8.150 nan 0.000 0.517 243 V N 2.930 122.854 119.914 0.016 0.000 2.448 243 V HA 0.701 4.821 4.120 0.000 0.000 0.295 243 V C 0.847 176.956 176.094 0.024 0.000 1.025 243 V CA 0.311 62.621 62.300 0.017 0.000 0.859 243 V CB 1.281 33.103 31.823 -0.001 0.000 0.988 243 V HN 1.184 nan 8.190 nan 0.000 0.431 244 G N 2.243 111.066 108.800 0.038 0.000 3.234 244 G HA2 0.372 4.332 3.960 0.000 0.000 0.159 244 G HA3 0.372 4.332 3.960 0.000 0.000 0.159 244 G C 1.091 176.040 174.900 0.081 0.000 1.175 244 G CA 0.570 45.698 45.100 0.048 0.000 0.900 244 G HN 0.647 nan 8.290 nan 0.000 0.621 245 T N -1.080 113.511 114.554 0.062 0.000 2.915 245 T HA 0.064 4.414 4.350 0.000 0.000 0.269 245 T C 1.099 175.816 174.700 0.027 0.000 1.071 245 T CA 1.132 63.267 62.100 0.059 0.000 1.132 245 T CB -0.201 68.678 68.868 0.017 0.000 0.878 245 T HN 0.206 nan 8.240 nan 0.000 0.479 246 S N 2.072 117.787 115.700 0.025 0.000 2.452 246 S HA 0.685 5.155 4.470 0.000 0.000 0.284 246 S C 0.451 175.077 174.600 0.043 0.000 1.171 246 S CA -0.846 57.358 58.200 0.007 0.000 1.064 246 S CB 0.950 64.151 63.200 0.002 0.000 0.967 246 S HN 0.742 nan 8.310 nan 0.000 0.484 247 A N 3.380 126.225 122.820 0.042 0.000 2.555 247 A HA 0.371 4.691 4.320 0.000 0.000 0.233 247 A C -0.052 177.561 177.584 0.048 0.000 1.060 247 A CA -0.135 51.955 52.037 0.088 0.000 0.759 247 A CB 0.064 19.108 19.000 0.073 0.000 0.995 247 A HN 0.664 nan 8.150 nan 0.000 0.506 248 V N 2.245 122.186 119.914 0.045 0.000 2.444 248 V HA 0.387 4.508 4.120 0.000 0.000 0.294 248 V C 0.474 176.580 176.094 0.019 0.000 1.022 248 V CA -0.417 61.900 62.300 0.029 0.000 0.850 248 V CB 1.675 33.517 31.823 0.032 0.000 0.992 248 V HN 0.986 nan 8.190 nan 0.000 0.426 249 S N 4.198 119.907 115.700 0.014 0.000 2.523 249 S HA 0.399 4.869 4.470 0.000 0.000 0.275 249 S C 1.042 175.641 174.600 -0.002 0.000 1.281 249 S CA -0.595 57.607 58.200 0.003 0.000 1.050 249 S CB 0.570 63.772 63.200 0.003 0.000 0.937 249 S HN 0.621 nan 8.310 nan 0.000 0.492 250 L N 4.270 125.475 121.223 -0.030 0.000 2.465 250 L HA 0.167 4.507 4.340 0.000 0.000 0.224 250 L C 1.717 178.584 176.870 -0.005 0.000 1.145 250 L CA 0.466 55.273 54.840 -0.056 0.000 0.834 250 L CB -1.093 40.834 42.059 -0.220 0.000 0.944 250 L HN 1.006 nan 8.230 nan 0.000 0.451 251 G N 1.588 110.385 108.800 -0.005 0.000 2.333 251 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 251 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 251 G C -0.109 174.797 174.900 0.009 0.000 1.059 251 G CA -0.081 45.023 45.100 0.007 0.000 1.050 251 G HN 0.231 nan 8.290 nan 0.000 0.508 252 L N -0.119 121.100 121.223 -0.007 0.000 2.357 252 L HA 0.759 5.099 4.340 0.000 0.000 0.273 252 L C 0.599 177.462 176.870 -0.012 0.000 1.080 252 L CA -0.503 54.334 54.840 -0.005 0.000 0.803 252 L CB 1.946 43.988 42.059 -0.028 0.000 1.174 252 L HN 0.197 nan 8.230 nan 0.000 0.443 253 T N 1.416 115.965 114.554 -0.010 0.000 2.971 253 T HA 0.555 4.905 4.350 0.000 0.000 0.304 253 T C -0.586 174.093 174.700 -0.035 0.000 1.038 253 T CA -0.505 61.581 62.100 -0.023 0.000 1.007 253 T CB 1.845 70.704 68.868 -0.015 0.000 1.055 253 T HN 0.647 nan 8.240 nan 0.000 0.451 254 A N 4.034 126.814 122.820 -0.067 0.000 2.328 254 A HA 0.717 5.037 4.320 0.000 0.000 0.284 254 A C 0.036 177.536 177.584 -0.138 0.000 1.160 254 A CA -0.525 51.449 52.037 -0.105 0.000 0.818 254 A CB 0.270 19.182 19.000 -0.146 0.000 1.087 254 A HN 0.808 nan 8.150 nan 0.000 0.504 255 N N 0.686 119.309 118.700 -0.128 0.000 2.229 255 N HA 0.371 5.111 4.740 0.000 0.000 0.298 255 N C -1.729 173.711 175.510 -0.118 0.000 1.114 255 N CA -0.250 52.734 53.050 -0.109 0.000 0.776 255 N CB 1.591 40.068 38.487 -0.018 0.000 1.501 255 N HN 0.618 nan 8.380 nan 0.000 0.474 256 Y N 0.618 120.900 120.300 -0.031 0.000 2.308 256 Y HA 0.516 5.066 4.550 0.000 0.000 0.329 256 Y C 0.588 176.495 175.900 0.011 0.000 1.111 256 Y CA -0.411 57.685 58.100 -0.006 0.000 1.179 256 Y CB 1.285 39.696 38.460 -0.081 0.000 1.201 256 Y HN 0.507 nan 8.280 nan 0.000 0.483 257 A N 3.737 126.693 122.820 0.228 0.000 2.469 257 A HA 0.792 5.112 4.320 0.000 0.000 0.299 257 A C -0.926 176.762 177.584 0.175 0.000 1.098 257 A CA -1.161 50.968 52.037 0.154 0.000 0.737 257 A CB 1.342 20.401 19.000 0.099 0.000 1.312 257 A HN 0.836 nan 8.150 nan 0.000 0.414 258 R N 0.440 121.021 120.500 0.135 0.000 2.312 258 R HA 0.460 4.800 4.340 0.000 0.000 0.311 258 R C 0.878 177.216 176.300 0.064 0.000 1.004 258 R CA 0.259 56.426 56.100 0.113 0.000 0.902 258 R CB 1.426 31.785 30.300 0.099 0.000 1.073 258 R HN 0.944 nan 8.270 nan 0.000 0.457 259 T N -0.732 113.851 114.554 0.050 0.000 3.207 259 T HA 0.104 4.454 4.350 0.000 0.000 0.229 259 T C 1.552 176.259 174.700 0.011 0.000 0.999 259 T CA 0.480 62.595 62.100 0.025 0.000 1.386 259 T CB -0.590 68.291 68.868 0.023 0.000 1.130 259 T HN 0.528 nan 8.240 nan 0.000 0.435 260 G N 0.629 109.432 108.800 0.005 0.000 2.830 260 G HA2 0.434 4.394 3.960 0.000 0.000 0.172 260 G HA3 0.434 4.394 3.960 0.000 0.000 0.172 260 G C 1.050 175.947 174.900 -0.005 0.000 1.782 260 G CA 0.512 45.610 45.100 -0.003 0.000 0.900 260 G HN 0.821 nan 8.290 nan 0.000 0.389 261 G N -1.300 107.491 108.800 -0.014 0.000 2.465 261 G HA2 0.286 4.246 3.960 0.000 0.000 0.178 261 G HA3 0.286 4.246 3.960 0.000 0.000 0.178 261 G C 0.191 175.070 174.900 -0.034 0.000 1.591 261 G CA 0.201 45.290 45.100 -0.018 0.000 0.689 261 G HN 0.528 nan 8.290 nan 0.000 0.708 262 Q N 1.424 121.199 119.800 -0.042 0.000 2.262 262 Q HA 0.443 4.783 4.340 0.000 0.000 0.272 262 Q C -0.107 175.840 176.000 -0.089 0.000 1.076 262 Q CA 0.043 55.809 55.803 -0.061 0.000 0.905 262 Q CB 1.005 29.711 28.738 -0.053 0.000 1.182 262 Q HN 0.120 nan 8.270 nan 0.000 0.390 263 V N 4.182 124.014 119.914 -0.137 0.000 2.732 263 V HA 0.447 4.567 4.120 0.000 0.000 0.297 263 V C 0.159 176.133 176.094 -0.201 0.000 1.060 263 V CA -0.180 61.993 62.300 -0.213 0.000 1.038 263 V CB 1.683 33.266 31.823 -0.400 0.000 1.003 263 V HN 0.888 nan 8.190 nan 0.000 0.481 264 T N 2.336 116.773 114.554 -0.196 0.000 2.916 264 T HA 0.646 4.996 4.350 0.000 0.000 0.305 264 T C -0.074 174.525 174.700 -0.168 0.000 1.119 264 T CA -0.168 61.837 62.100 -0.158 0.000 1.008 264 T CB 1.739 70.541 68.868 -0.110 0.000 1.129 264 T HN 1.008 nan 8.240 nan 0.000 0.480 265 A N 1.351 124.081 122.820 -0.150 0.000 2.492 265 A HA 0.727 5.047 4.320 0.000 0.000 0.236 265 A C 1.014 178.499 177.584 -0.165 0.000 1.078 265 A CA 0.787 52.736 52.037 -0.147 0.000 0.773 265 A CB -0.631 18.298 19.000 -0.118 0.000 1.023 265 A HN 1.763 nan 8.150 nan 0.000 0.504 266 G N 0.368 109.053 108.800 -0.191 0.000 2.334 266 G HA2 0.044 4.004 3.960 0.000 0.000 0.315 266 G HA3 0.044 4.004 3.960 0.000 0.000 0.315 266 G C -0.817 173.950 174.900 -0.222 0.000 1.284 266 G CA -0.445 44.483 45.100 -0.287 0.000 0.985 266 G HN 0.948 nan 8.290 nan 0.000 0.504 267 N N -1.293 117.251 118.700 -0.259 0.000 2.515 267 N HA 0.529 5.269 4.740 0.000 0.000 0.279 267 N C -0.783 174.734 175.510 0.010 0.000 1.164 267 N CA -0.407 52.596 53.050 -0.078 0.000 0.982 267 N CB 1.982 40.464 38.487 -0.008 0.000 1.170 267 N HN 0.346 nan 8.380 nan 0.000 0.474 268 V N 1.971 121.940 119.914 0.092 0.000 2.419 268 V HA 0.260 4.380 4.120 0.000 0.000 0.287 268 V C -0.594 175.582 176.094 0.136 0.000 1.017 268 V CA -0.558 61.828 62.300 0.143 0.000 0.844 268 V CB 1.224 33.209 31.823 0.270 0.000 1.011 268 V HN 0.671 nan 8.190 nan 0.000 0.429 269 Q N 1.929 121.790 119.800 0.103 0.000 2.387 269 Q HA 0.856 5.196 4.340 0.000 0.000 0.273 269 Q C -0.810 175.234 176.000 0.072 0.000 1.089 269 Q CA -0.531 55.321 55.803 0.081 0.000 0.824 269 Q CB 2.689 31.473 28.738 0.076 0.000 1.367 269 Q HN 0.705 nan 8.270 nan 0.000 0.443 270 S N 1.107 116.837 115.700 0.049 0.000 2.543 270 S HA 0.612 5.082 4.470 0.000 0.000 0.274 270 S C -1.782 172.821 174.600 0.004 0.000 1.149 270 S CA -0.697 57.530 58.200 0.045 0.000 0.866 270 S CB 0.886 64.125 63.200 0.066 0.000 1.111 270 S HN 0.553 nan 8.310 nan 0.000 0.457 271 I N 2.278 122.850 120.570 0.002 0.000 2.418 271 I HA 0.652 4.822 4.170 0.000 0.000 0.287 271 I C -1.083 174.982 176.117 -0.086 0.000 1.008 271 I CA -0.859 60.423 61.300 -0.031 0.000 1.104 271 I CB 1.343 39.344 38.000 0.001 0.000 1.264 271 I HN 0.479 nan 8.210 nan 0.000 0.438 272 I N 4.467 124.934 120.570 -0.172 0.000 2.569 272 I HA 0.587 4.757 4.170 0.000 0.000 0.296 272 I C 0.507 176.518 176.117 -0.176 0.000 1.028 272 I CA -0.709 60.402 61.300 -0.314 0.000 1.082 272 I CB 2.300 39.959 38.000 -0.569 0.000 1.264 272 I HN 0.772 nan 8.210 nan 0.000 0.429 273 G N 4.544 113.270 108.800 -0.124 0.000 2.348 273 G HA2 0.575 4.535 3.960 0.000 0.000 0.312 273 G HA3 0.575 4.535 3.960 0.000 0.000 0.312 273 G C -0.831 174.028 174.900 -0.068 0.000 1.126 273 G CA -0.312 44.758 45.100 -0.051 0.000 0.865 273 G HN 0.335 nan 8.290 nan 0.000 0.474 274 V N 1.960 121.829 119.914 -0.074 0.000 2.378 274 V HA 0.421 4.541 4.120 0.000 0.000 0.288 274 V C 0.069 176.053 176.094 -0.184 0.000 1.016 274 V CA -0.646 61.573 62.300 -0.135 0.000 0.840 274 V CB 1.386 33.129 31.823 -0.133 0.000 0.994 274 V HN 0.705 nan 8.190 nan 0.000 0.431 275 T N 5.904 120.220 114.554 -0.395 0.000 2.770 275 T HA 0.542 4.892 4.350 0.000 0.000 0.297 275 T C -0.423 173.972 174.700 -0.509 0.000 0.997 275 T CA -0.054 61.768 62.100 -0.463 0.000 0.949 275 T CB 0.129 68.492 68.868 -0.843 0.000 0.941 275 T HN 0.305 nan 8.240 nan 0.000 0.457 276 F N 2.845 122.704 119.950 -0.151 0.000 2.445 276 F HA 0.356 4.883 4.527 0.000 0.000 0.359 276 F C 0.487 176.229 175.800 -0.095 0.000 1.101 276 F CA -0.706 57.219 58.000 -0.125 0.000 1.177 276 F CB 0.678 39.589 39.000 -0.150 0.000 1.110 276 F HN 0.186 nan 8.300 nan 0.000 0.522 277 V N 5.052 124.964 119.914 -0.003 0.000 2.407 277 V HA 0.202 4.322 4.120 0.000 0.000 0.278 277 V C -0.520 175.570 176.094 -0.007 0.000 1.037 277 V CA -0.983 61.362 62.300 0.075 0.000 0.900 277 V CB 0.424 32.300 31.823 0.089 0.000 0.983 277 V HN 0.428 nan 8.190 nan 0.000 0.459 278 Y N 2.985 123.331 120.300 0.076 0.000 2.313 278 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 278 Y C 0.641 176.571 175.900 0.049 0.000 1.071 278 Y CA -0.088 58.047 58.100 0.059 0.000 1.169 278 Y CB 0.948 39.431 38.460 0.039 0.000 1.192 278 Y HN 0.646 nan 8.280 nan 0.000 0.487 279 Q N 0.000 119.892 119.800 0.153 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 279 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481