REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kiu_1_P DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRNTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.911 175.800 0.184 0.000 0.967 1 F CA 0.000 58.043 58.000 0.071 0.000 1.383 1 F CB 0.000 39.036 39.000 0.060 0.000 1.145 2 A N 3.122 125.652 122.820 -0.483 0.000 2.604 2 A HA 0.832 5.152 4.320 0.001 0.000 0.295 2 A C -1.732 175.730 177.584 -0.203 0.000 1.067 2 A CA -0.565 51.448 52.037 -0.039 0.000 0.683 2 A CB 1.218 20.331 19.000 0.190 0.000 1.281 2 A HN 1.074 nan 8.150 nan 0.000 0.407 3 c N 0.423 119.085 118.600 0.103 0.000 2.779 3 c HA 0.967 5.538 4.570 0.001 0.000 0.314 3 c C -0.488 173.812 174.090 0.350 0.000 1.231 3 c CA -0.670 55.782 56.329 0.205 0.000 1.652 3 c CB 1.844 44.559 42.510 0.341 0.000 2.198 3 c HN 1.137 nan 8.230 nan 0.000 0.483 4 K N -0.392 120.219 120.400 0.353 0.000 2.523 4 K HA 0.631 4.952 4.320 0.001 0.000 0.257 4 K C -0.795 176.005 176.600 0.334 0.000 0.932 4 K CA -0.161 56.317 56.287 0.319 0.000 0.812 4 K CB 1.055 33.659 32.500 0.173 0.000 1.326 4 K HN 0.546 nan 8.250 nan 0.000 0.433 5 T N 0.741 115.490 114.554 0.325 0.000 2.868 5 T HA 0.410 4.761 4.350 0.001 0.000 0.292 5 T C 1.041 175.882 174.700 0.235 0.000 1.028 5 T CA 0.061 62.314 62.100 0.255 0.000 1.059 5 T CB 0.608 69.637 68.868 0.269 0.000 0.991 5 T HN 0.713 nan 8.240 nan 0.000 0.531 6 A N 3.151 126.123 122.820 0.253 0.000 2.239 6 A HA 0.057 4.377 4.320 0.001 0.000 0.209 6 A C 1.864 179.522 177.584 0.123 0.000 1.171 6 A CA 0.647 52.808 52.037 0.206 0.000 0.768 6 A CB -0.435 18.735 19.000 0.282 0.000 0.790 6 A HN 0.808 nan 8.150 nan 0.000 0.478 7 N N -1.017 117.766 118.700 0.138 0.000 2.214 7 N HA 0.162 4.903 4.740 0.001 0.000 0.214 7 N C 1.141 176.711 175.510 0.100 0.000 1.132 7 N CA 0.971 54.090 53.050 0.114 0.000 0.856 7 N CB 0.488 39.066 38.487 0.152 0.000 1.020 7 N HN 0.478 nan 8.380 nan 0.000 0.509 8 G N -0.105 108.755 108.800 0.100 0.000 2.345 8 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 8 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 8 G C 0.232 175.197 174.900 0.109 0.000 1.058 8 G CA 0.282 45.430 45.100 0.081 0.000 0.632 8 G HN 0.381 nan 8.290 nan 0.000 0.508 9 T N 2.125 116.767 114.554 0.147 0.000 2.902 9 T HA 0.543 4.894 4.350 0.001 0.000 0.301 9 T C 0.452 175.276 174.700 0.206 0.000 1.012 9 T CA 1.027 63.227 62.100 0.167 0.000 1.151 9 T CB 1.439 70.433 68.868 0.209 0.000 0.946 9 T HN 1.579 nan 8.240 nan 0.000 0.542 10 A N 3.240 126.157 122.820 0.162 0.000 2.479 10 A HA 0.820 5.140 4.320 0.001 0.000 0.296 10 A C -0.789 176.863 177.584 0.113 0.000 1.121 10 A CA -0.917 51.231 52.037 0.185 0.000 0.743 10 A CB 1.273 20.362 19.000 0.148 0.000 1.323 10 A HN 0.813 nan 8.150 nan 0.000 0.415 11 I N 2.575 123.225 120.570 0.134 0.000 2.382 11 I HA 0.321 4.492 4.170 0.001 0.000 0.285 11 I C -2.020 174.159 176.117 0.103 0.000 1.007 11 I CA -2.005 59.310 61.300 0.026 0.000 1.142 11 I CB 1.977 39.948 38.000 -0.047 0.000 1.289 11 I HN 0.526 nan 8.210 nan 0.000 0.453 12 P HA 0.110 nan 4.420 nan 0.000 0.280 12 P C 0.116 177.395 177.300 -0.036 0.000 1.278 12 P CA -0.114 62.986 63.100 0.000 0.000 0.787 12 P CB 0.990 32.653 31.700 -0.062 0.000 1.163 13 I N -1.386 119.189 120.570 0.007 0.000 3.112 13 I HA 0.117 4.287 4.170 0.001 0.000 0.284 13 I C 1.762 177.661 176.117 -0.362 0.000 1.227 13 I CA 1.156 62.471 61.300 0.026 0.000 1.369 13 I CB -0.729 37.331 38.000 0.100 0.000 1.376 13 I HN 0.770 nan 8.210 nan 0.000 0.608 14 G N 2.845 111.230 108.800 -0.691 0.000 2.143 14 G HA2 -0.009 3.952 3.960 0.001 0.000 0.249 14 G HA3 -0.009 3.952 3.960 0.001 0.000 0.249 14 G C 0.610 174.612 174.900 -1.497 0.000 0.981 14 G CA 0.251 44.247 45.100 -1.841 0.000 0.665 14 G HN 1.671 nan 8.290 nan 0.000 0.528 15 G N -1.712 106.170 108.800 -1.530 0.000 2.568 15 G HA2 0.482 4.443 3.960 0.001 0.000 0.222 15 G HA3 0.482 4.443 3.960 0.001 0.000 0.222 15 G C 0.999 175.164 174.900 -1.225 0.000 1.321 15 G CA 0.816 44.710 45.100 -2.010 0.000 0.893 15 G HN 2.651 nan 8.290 nan 0.000 0.569 16 G N -2.335 105.991 108.800 -0.790 0.000 2.564 16 G HA2 0.752 4.712 3.960 0.001 0.000 0.139 16 G HA3 0.752 4.712 3.960 0.001 0.000 0.139 16 G C -0.266 174.401 174.900 -0.388 0.000 1.147 16 G CA 1.219 46.026 45.100 -0.488 0.000 1.031 16 G HN 2.970 nan 8.290 nan 0.000 0.482 17 S N -1.271 114.217 115.700 -0.352 0.000 2.602 17 S HA 0.842 5.313 4.470 0.001 0.000 0.301 17 S C -0.725 173.740 174.600 -0.224 0.000 1.091 17 S CA 0.551 58.567 58.200 -0.306 0.000 0.895 17 S CB 0.949 64.040 63.200 -0.182 0.000 1.090 17 S HN 2.536 nan 8.310 nan 0.000 0.449 18 A N 2.056 124.760 122.820 -0.193 0.000 2.572 18 A HA 0.854 5.175 4.320 0.001 0.000 0.295 18 A C -1.458 176.223 177.584 0.163 0.000 1.072 18 A CA -0.960 51.096 52.037 0.032 0.000 0.691 18 A CB 1.289 20.372 19.000 0.138 0.000 1.291 18 A HN 0.712 nan 8.150 nan 0.000 0.404 19 N N 0.217 118.996 118.700 0.131 0.000 2.426 19 N HA 0.475 5.216 4.740 0.001 0.000 0.257 19 N C -0.860 174.603 175.510 -0.079 0.000 1.002 19 N CA -0.168 52.852 53.050 -0.049 0.000 0.942 19 N CB 1.635 39.919 38.487 -0.337 0.000 1.112 19 N HN 0.324 nan 8.380 nan 0.000 0.499 20 V N 3.909 123.808 119.914 -0.026 0.000 2.247 20 V HA 0.149 4.269 4.120 0.001 0.000 0.262 20 V C -0.516 175.565 176.094 -0.021 0.000 1.096 20 V CA -0.646 61.679 62.300 0.041 0.000 0.895 20 V CB -1.076 30.786 31.823 0.064 0.000 1.141 20 V HN 0.564 nan 8.190 nan 0.000 0.478 21 Y N 3.415 123.806 120.300 0.151 0.000 2.604 21 Y HA 0.249 4.799 4.550 0.001 0.000 0.341 21 Y C 0.991 176.940 175.900 0.082 0.000 1.249 21 Y CA -0.556 57.620 58.100 0.128 0.000 1.926 21 Y CB -0.545 37.963 38.460 0.080 0.000 1.941 21 Y HN 0.551 nan 8.280 nan 0.000 0.426 22 V N -1.424 118.578 119.914 0.146 0.000 3.133 22 V HA 0.276 4.397 4.120 0.001 0.000 0.305 22 V C 0.347 176.488 176.094 0.078 0.000 1.084 22 V CA -1.282 61.069 62.300 0.085 0.000 1.089 22 V CB 0.836 32.671 31.823 0.019 0.000 1.073 22 V HN 0.423 nan 8.190 nan 0.000 0.477 23 N N 1.659 120.386 118.700 0.046 0.000 2.463 23 N HA 0.668 5.408 4.740 0.001 0.000 0.270 23 N C -0.769 174.743 175.510 0.004 0.000 1.205 23 N CA -0.353 52.717 53.050 0.034 0.000 0.974 23 N CB 1.361 39.862 38.487 0.024 0.000 1.197 23 N HN 0.685 nan 8.380 nan 0.000 0.504 24 L N 0.427 121.651 121.223 0.002 0.000 2.436 24 L HA 0.460 4.801 4.340 0.001 0.000 0.268 24 L C -0.075 176.785 176.870 -0.017 0.000 0.974 24 L CA -1.237 53.589 54.840 -0.023 0.000 0.826 24 L CB 1.884 43.932 42.059 -0.019 0.000 1.291 24 L HN 0.468 nan 8.230 nan 0.000 0.406 25 A N 3.682 126.481 122.820 -0.034 0.000 2.540 25 A HA 0.221 4.542 4.320 0.001 0.000 0.264 25 A C -1.700 175.885 177.584 0.001 0.000 1.080 25 A CA -0.609 51.417 52.037 -0.019 0.000 0.776 25 A CB -0.392 18.589 19.000 -0.032 0.000 1.011 25 A HN 0.612 nan 8.150 nan 0.000 0.514 26 P HA -0.010 nan 4.420 nan 0.000 0.228 26 P C -0.349 176.974 177.300 0.038 0.000 1.151 26 P CA 1.016 64.134 63.100 0.029 0.000 0.770 26 P CB 0.175 31.890 31.700 0.026 0.000 0.786 27 V N -0.296 119.637 119.914 0.032 0.000 2.498 27 V HA 0.204 4.325 4.120 0.001 0.000 0.283 27 V C -0.200 175.919 176.094 0.042 0.000 1.015 27 V CA -0.599 61.724 62.300 0.039 0.000 0.867 27 V CB 2.237 34.076 31.823 0.028 0.000 1.025 27 V HN -0.319 nan 8.190 nan 0.000 0.441 28 V N 3.629 123.584 119.914 0.068 0.000 3.113 28 V HA 0.747 4.868 4.120 0.001 0.000 0.316 28 V C -0.366 175.777 176.094 0.082 0.000 1.125 28 V CA -0.765 61.583 62.300 0.080 0.000 1.026 28 V CB 2.548 34.445 31.823 0.123 0.000 1.080 28 V HN 0.782 nan 8.190 nan 0.000 0.444 29 N N -1.075 117.670 118.700 0.075 0.000 3.157 29 N HA 0.439 5.179 4.740 0.001 0.000 0.291 29 N C -1.245 174.301 175.510 0.059 0.000 1.515 29 N CA -0.527 52.556 53.050 0.055 0.000 0.807 29 N CB 2.010 40.515 38.487 0.029 0.000 1.672 29 N HN 0.376 nan 8.380 nan 0.000 0.592 30 V N 1.669 121.604 119.914 0.036 0.000 2.475 30 V HA 0.200 4.321 4.120 0.001 0.000 0.292 30 V C 1.543 177.660 176.094 0.039 0.000 1.003 30 V CA 1.798 64.118 62.300 0.033 0.000 1.120 30 V CB -0.317 31.515 31.823 0.015 0.000 0.937 30 V HN 1.054 nan 8.190 nan 0.000 0.476 31 G N 3.655 112.487 108.800 0.054 0.000 2.527 31 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 31 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 31 G C 0.480 175.418 174.900 0.063 0.000 1.177 31 G CA 0.318 45.450 45.100 0.053 0.000 0.695 31 G HN 0.721 nan 8.290 nan 0.000 0.517 32 Q N 1.674 121.509 119.800 0.058 0.000 2.269 32 Q HA 0.243 4.583 4.340 0.001 0.000 0.300 32 Q C 0.220 176.261 176.000 0.068 0.000 1.070 32 Q CA 0.117 55.953 55.803 0.055 0.000 0.957 32 Q CB 0.024 28.789 28.738 0.045 0.000 1.131 32 Q HN 0.587 nan 8.270 nan 0.000 0.377 33 N N 2.343 121.078 118.700 0.058 0.000 2.482 33 N HA 0.094 4.835 4.740 0.001 0.000 0.260 33 N C -0.365 175.134 175.510 -0.019 0.000 1.236 33 N CA -0.173 52.904 53.050 0.045 0.000 0.938 33 N CB 0.582 39.113 38.487 0.074 0.000 1.128 33 N HN 0.449 nan 8.380 nan 0.000 0.448 34 L N 2.888 124.064 121.223 -0.079 0.000 3.154 34 L HA 0.396 4.737 4.340 0.001 0.000 0.266 34 L C -0.985 175.731 176.870 -0.257 0.000 1.300 34 L CA -0.474 54.266 54.840 -0.166 0.000 1.028 34 L CB -0.185 41.714 42.059 -0.266 0.000 1.412 34 L HN 0.246 nan 8.230 nan 0.000 0.564 35 V N 0.705 120.423 119.914 -0.327 0.000 2.877 35 V HA -0.132 3.989 4.120 0.001 0.000 0.294 35 V C 0.665 176.514 176.094 -0.409 0.000 1.280 35 V CA 0.690 62.641 62.300 -0.582 0.000 1.372 35 V CB 0.144 31.564 31.823 -0.671 0.000 0.867 35 V HN 0.192 nan 8.190 nan 0.000 0.513 36 V N 3.835 123.493 119.914 -0.426 0.000 2.384 36 V HA 0.220 4.340 4.120 0.001 0.000 0.257 36 V C -0.133 175.811 176.094 -0.249 0.000 0.969 36 V CA -0.584 61.551 62.300 -0.276 0.000 0.910 36 V CB 1.101 32.782 31.823 -0.238 0.000 1.150 36 V HN 0.981 nan 8.190 nan 0.000 0.481 37 D N 2.053 122.319 120.400 -0.224 0.000 2.351 37 D HA 0.315 4.956 4.640 0.001 0.000 0.251 37 D C 0.458 176.673 176.300 -0.142 0.000 1.137 37 D CA 0.046 53.949 54.000 -0.161 0.000 0.879 37 D CB 1.825 42.555 40.800 -0.117 0.000 1.181 37 D HN 0.272 nan 8.370 nan 0.000 0.448 38 L N 2.303 123.431 121.223 -0.158 0.000 2.766 38 L HA 0.122 4.463 4.340 0.001 0.000 0.242 38 L C 1.478 178.201 176.870 -0.246 0.000 1.136 38 L CA -0.041 54.691 54.840 -0.180 0.000 0.933 38 L CB 0.023 41.972 42.059 -0.183 0.000 1.241 38 L HN 0.404 nan 8.230 nan 0.000 0.522 39 S N -1.489 114.079 115.700 -0.220 0.000 3.227 39 S HA 0.177 4.647 4.470 0.001 0.000 0.249 39 S C 0.594 175.007 174.600 -0.311 0.000 1.322 39 S CA 0.215 58.242 58.200 -0.288 0.000 1.253 39 S CB -0.560 62.542 63.200 -0.162 0.000 1.076 39 S HN 0.321 nan 8.310 nan 0.000 0.471 40 T N 0.062 114.412 114.554 -0.340 0.000 4.053 40 T HA 0.173 4.524 4.350 0.001 0.000 0.310 40 T C 0.593 175.303 174.700 0.016 0.000 0.887 40 T CA -0.314 61.748 62.100 -0.063 0.000 0.831 40 T CB 0.183 69.058 68.868 0.011 0.000 1.144 40 T HN 0.337 nan 8.240 nan 0.000 0.735 41 Q N 0.274 119.980 119.800 -0.157 0.000 2.089 41 Q HA 0.472 4.812 4.340 0.001 0.000 0.227 41 Q C -0.181 175.755 176.000 -0.106 0.000 0.774 41 Q CA 0.419 56.201 55.803 -0.035 0.000 0.960 41 Q CB 2.033 30.733 28.738 -0.064 0.000 1.179 41 Q HN 0.501 nan 8.270 nan 0.000 0.460 42 I N 0.509 120.849 120.570 -0.385 0.000 2.680 42 I HA 0.396 4.567 4.170 0.001 0.000 0.291 42 I C -1.409 174.382 176.117 -0.543 0.000 1.244 42 I CA -0.661 60.404 61.300 -0.391 0.000 1.042 42 I CB 1.896 39.435 38.000 -0.769 0.000 1.277 42 I HN -0.230 nan 8.210 nan 0.000 0.423 43 F N 3.819 123.768 119.950 -0.002 0.000 2.588 43 F HA 0.734 5.261 4.527 0.001 0.000 0.314 43 F C -0.259 175.597 175.800 0.093 0.000 1.069 43 F CA -0.818 57.226 58.000 0.074 0.000 0.931 43 F CB 1.918 40.940 39.000 0.037 0.000 1.260 43 F HN 0.308 nan 8.300 nan 0.000 0.465 44 c N 1.415 120.215 118.600 0.334 0.000 2.898 44 c HA 0.760 5.331 4.570 0.001 0.000 0.304 44 c C -0.883 173.332 174.090 0.209 0.000 1.237 44 c CA -0.626 55.785 56.329 0.137 0.000 1.529 44 c CB 1.837 44.300 42.510 -0.078 0.000 2.021 44 c HN 0.957 nan 8.230 nan 0.000 0.474 45 H N 0.401 119.348 119.070 -0.205 0.000 2.949 45 H HA 0.591 5.148 4.556 0.001 0.000 0.356 45 H C -1.573 173.680 175.328 -0.125 0.000 1.212 45 H CA -0.812 55.183 56.048 -0.088 0.000 1.136 45 H CB 0.988 30.719 29.762 -0.051 0.000 1.869 45 H HN 0.552 nan 8.280 nan 0.000 0.556 46 N N -0.060 118.570 118.700 -0.116 0.000 2.430 46 N HA 0.144 4.885 4.740 0.001 0.000 0.292 46 N C 0.137 175.574 175.510 -0.121 0.000 1.051 46 N CA -0.261 52.756 53.050 -0.054 0.000 0.917 46 N CB 1.193 39.754 38.487 0.123 0.000 1.164 46 N HN 0.485 nan 8.380 nan 0.000 0.484 47 D N 1.378 121.756 120.400 -0.036 0.000 2.213 47 D HA -0.054 4.586 4.640 0.001 0.000 0.205 47 D C -0.228 176.126 176.300 0.089 0.000 0.961 47 D CA 1.375 55.405 54.000 0.050 0.000 0.853 47 D CB 0.211 41.138 40.800 0.211 0.000 0.967 47 D HN 0.540 nan 8.370 nan 0.000 0.496 48 Y N 0.067 120.346 120.300 -0.035 0.000 2.495 48 Y HA 0.223 4.773 4.550 0.001 0.000 0.362 48 Y C -1.694 174.178 175.900 -0.047 0.000 0.956 48 Y CA -2.160 55.907 58.100 -0.055 0.000 1.127 48 Y CB 1.278 39.672 38.460 -0.110 0.000 1.173 48 Y HN -0.069 nan 8.280 nan 0.000 0.639 49 P HA -0.164 nan 4.420 nan 0.000 0.216 49 P C 0.827 178.154 177.300 0.046 0.000 1.153 49 P CA 1.502 64.641 63.100 0.064 0.000 0.848 49 P CB 0.715 32.444 31.700 0.048 0.000 0.787 50 E N -0.256 119.962 120.200 0.030 0.000 2.097 50 E HA -0.123 4.227 4.350 0.001 0.000 0.196 50 E C 1.897 178.510 176.600 0.022 0.000 1.000 50 E CA 2.206 58.618 56.400 0.019 0.000 0.804 50 E CB -1.141 28.560 29.700 0.003 0.000 0.740 50 E HN 0.364 nan 8.360 nan 0.000 0.454 51 T N -0.873 113.693 114.554 0.021 0.000 3.026 51 T HA 0.316 4.667 4.350 0.001 0.000 0.245 51 T C 0.780 175.455 174.700 -0.041 0.000 1.004 51 T CA -0.079 62.011 62.100 -0.016 0.000 1.069 51 T CB 0.492 69.319 68.868 -0.068 0.000 1.005 51 T HN -0.065 nan 8.240 nan 0.000 0.472 52 I N 3.095 123.637 120.570 -0.047 0.000 2.412 52 I HA 0.418 4.589 4.170 0.001 0.000 0.296 52 I C -0.341 175.773 176.117 -0.004 0.000 0.987 52 I CA -0.844 60.422 61.300 -0.057 0.000 1.180 52 I CB 1.751 39.665 38.000 -0.142 0.000 1.340 52 I HN 0.075 nan 8.210 nan 0.000 0.455 53 T N 0.396 114.926 114.554 -0.040 0.000 2.792 53 T HA 0.393 4.743 4.350 0.001 0.000 0.280 53 T C -0.663 173.878 174.700 -0.265 0.000 0.990 53 T CA -0.909 61.164 62.100 -0.044 0.000 0.960 53 T CB 1.846 70.737 68.868 0.039 0.000 0.939 53 T HN 0.351 nan 8.240 nan 0.000 0.439 54 D N 1.749 122.072 120.400 -0.127 0.000 2.175 54 D HA 0.308 4.949 4.640 0.001 0.000 0.248 54 D C -0.863 175.344 176.300 -0.155 0.000 1.047 54 D CA -0.208 53.635 54.000 -0.260 0.000 0.883 54 D CB 1.049 41.817 40.800 -0.053 0.000 1.180 54 D HN 0.485 nan 8.370 nan 0.000 0.438 55 Y N 0.665 120.934 120.300 -0.050 0.000 2.331 55 Y HA 0.380 4.930 4.550 0.001 0.000 0.338 55 Y C 0.260 176.062 175.900 -0.162 0.000 0.992 55 Y CA -0.993 57.091 58.100 -0.027 0.000 1.121 55 Y CB 1.319 39.773 38.460 -0.010 0.000 1.184 55 Y HN -0.070 nan 8.280 nan 0.000 0.469 56 V N 2.943 122.873 119.914 0.026 0.000 2.604 56 V HA 0.793 4.914 4.120 0.001 0.000 0.305 56 V C -0.044 176.169 176.094 0.198 0.000 1.043 56 V CA -0.773 61.461 62.300 -0.110 0.000 0.888 56 V CB 1.795 33.338 31.823 -0.466 0.000 0.995 56 V HN 0.899 nan 8.190 nan 0.000 0.429 57 T N 1.441 116.096 114.554 0.170 0.000 2.864 57 T HA 0.730 5.080 4.350 0.001 0.000 0.289 57 T C -1.103 173.674 174.700 0.128 0.000 1.082 57 T CA -0.759 61.406 62.100 0.108 0.000 1.009 57 T CB 1.818 70.682 68.868 -0.007 0.000 1.234 57 T HN 0.524 nan 8.240 nan 0.000 0.526 58 L N 2.231 123.299 121.223 -0.258 0.000 2.321 58 L HA 0.413 4.753 4.340 0.001 0.000 0.272 58 L C 1.651 178.465 176.870 -0.093 0.000 1.050 58 L CA -0.182 54.587 54.840 -0.119 0.000 0.893 58 L CB 0.299 42.027 42.059 -0.552 0.000 1.272 58 L HN 0.755 nan 8.230 nan 0.000 0.435 59 Q N 2.223 122.046 119.800 0.037 0.000 2.029 59 Q HA -0.174 4.167 4.340 0.001 0.000 0.209 59 Q C 0.861 176.867 176.000 0.010 0.000 0.999 59 Q CA 1.804 57.618 55.803 0.018 0.000 0.857 59 Q CB 0.220 28.994 28.738 0.060 0.000 0.926 59 Q HN 0.749 nan 8.270 nan 0.000 0.415 60 R N -2.931 117.606 120.500 0.061 0.000 3.145 60 R HA 0.519 4.860 4.340 0.001 0.000 0.253 60 R C -1.307 175.074 176.300 0.135 0.000 1.289 60 R CA 0.109 56.253 56.100 0.074 0.000 1.030 60 R CB 1.669 32.018 30.300 0.081 0.000 1.387 60 R HN 0.212 nan 8.270 nan 0.000 0.466 61 G N 0.823 109.735 108.800 0.187 0.000 1.882 61 G HA2 0.193 4.153 3.960 0.001 0.000 0.256 61 G HA3 0.193 4.153 3.960 0.001 0.000 0.256 61 G C -1.627 173.492 174.900 0.365 0.000 2.065 61 G CA -0.550 44.745 45.100 0.325 0.000 0.882 61 G HN 0.359 nan 8.290 nan 0.000 0.574 62 S N 0.406 116.302 115.700 0.326 0.000 2.462 62 S HA 0.838 5.308 4.470 0.001 0.000 0.294 62 S C 0.630 175.380 174.600 0.251 0.000 1.144 62 S CA -0.045 58.237 58.200 0.137 0.000 1.088 62 S CB 1.842 65.076 63.200 0.057 0.000 1.009 62 S HN 1.459 nan 8.310 nan 0.000 0.484 63 A N 2.617 125.367 122.820 -0.117 0.000 2.293 63 A HA 0.811 5.132 4.320 0.001 0.000 0.302 63 A C -1.195 176.307 177.584 -0.138 0.000 1.119 63 A CA -0.281 51.801 52.037 0.074 0.000 0.823 63 A CB 0.255 19.132 19.000 -0.206 0.000 1.097 63 A HN 0.741 nan 8.150 nan 0.000 0.491 64 Y N -0.354 119.976 120.300 0.050 0.000 2.705 64 Y HA 0.589 5.140 4.550 0.001 0.000 0.332 64 Y C 1.384 177.314 175.900 0.050 0.000 1.157 64 Y CA -0.250 57.865 58.100 0.026 0.000 1.091 64 Y CB 0.395 38.855 38.460 -0.000 0.000 1.301 64 Y HN 1.276 nan 8.280 nan 0.000 0.488 65 G N 0.818 109.749 108.800 0.219 0.000 2.596 65 G HA2 -0.346 3.615 3.960 0.001 0.000 0.421 65 G HA3 -0.346 3.615 3.960 0.001 0.000 0.421 65 G C 1.469 176.459 174.900 0.150 0.000 1.364 65 G CA 1.116 46.309 45.100 0.155 0.000 0.954 65 G HN 1.456 nan 8.290 nan 0.000 0.524 66 G N -1.202 107.698 108.800 0.168 0.000 2.596 66 G HA2 -0.120 3.841 3.960 0.001 0.000 0.223 66 G HA3 -0.120 3.841 3.960 0.001 0.000 0.223 66 G C 1.810 176.920 174.900 0.350 0.000 1.120 66 G CA 2.392 47.624 45.100 0.221 0.000 0.752 66 G HN 1.076 nan 8.290 nan 0.000 0.596 67 V N 0.304 120.424 119.914 0.342 0.000 2.379 67 V HA -0.018 4.103 4.120 0.001 0.000 0.245 67 V C 2.463 178.729 176.094 0.288 0.000 1.044 67 V CA 1.311 63.867 62.300 0.427 0.000 1.036 67 V CB -0.209 31.778 31.823 0.273 0.000 0.664 67 V HN 0.361 nan 8.190 nan 0.000 0.453 68 L N 1.045 122.355 121.223 0.145 0.000 2.633 68 L HA -0.023 4.317 4.340 0.001 0.000 0.235 68 L C 1.646 178.522 176.870 0.011 0.000 1.163 68 L CA 1.944 56.797 54.840 0.021 0.000 0.859 68 L CB -0.362 41.672 42.059 -0.042 0.000 0.973 68 L HN 0.511 nan 8.230 nan 0.000 0.451 69 S N -4.366 111.358 115.700 0.040 0.000 2.800 69 S HA 0.252 4.722 4.470 0.001 0.000 0.266 69 S C 0.780 175.326 174.600 -0.091 0.000 1.029 69 S CA -0.462 57.725 58.200 -0.020 0.000 1.302 69 S CB -0.396 62.794 63.200 -0.018 0.000 1.212 69 S HN 0.389 nan 8.310 nan 0.000 0.683 70 N N 0.352 118.959 118.700 -0.155 0.000 2.118 70 N HA 0.406 5.147 4.740 0.001 0.000 0.226 70 N C -1.530 173.382 175.510 -0.997 0.000 1.305 70 N CA 0.230 52.931 53.050 -0.583 0.000 0.890 70 N CB 1.094 39.105 38.487 -0.795 0.000 1.118 70 N HN 0.378 nan 8.380 nan 0.000 0.511 71 F N 0.516 120.484 119.950 0.029 0.000 2.608 71 F HA 0.283 4.811 4.527 0.001 0.000 0.309 71 F C 0.073 175.896 175.800 0.040 0.000 1.103 71 F CA -1.281 56.744 58.000 0.042 0.000 0.954 71 F CB 1.445 40.483 39.000 0.064 0.000 1.267 71 F HN -0.219 nan 8.300 nan 0.000 0.444 72 S N 1.006 116.833 115.700 0.212 0.000 2.423 72 S HA 0.871 5.341 4.470 0.001 0.000 0.317 72 S C -0.312 174.392 174.600 0.173 0.000 1.065 72 S CA -0.284 57.998 58.200 0.137 0.000 1.111 72 S CB 0.767 64.016 63.200 0.082 0.000 0.968 72 S HN 1.100 nan 8.310 nan 0.000 0.474 73 G N 1.817 110.730 108.800 0.188 0.000 2.694 73 G HA2 0.774 4.734 3.960 0.001 0.000 0.290 73 G HA3 0.774 4.734 3.960 0.001 0.000 0.290 73 G C -0.540 174.513 174.900 0.254 0.000 1.386 73 G CA -0.478 44.760 45.100 0.230 0.000 0.872 73 G HN 0.908 nan 8.290 nan 0.000 0.475 74 T N -3.158 111.547 114.554 0.251 0.000 2.762 74 T HA 0.763 5.113 4.350 0.001 0.000 0.272 74 T C -1.016 173.837 174.700 0.254 0.000 0.982 74 T CA -0.970 61.275 62.100 0.240 0.000 1.013 74 T CB 1.703 70.645 68.868 0.124 0.000 1.309 74 T HN 1.214 nan 8.240 nan 0.000 0.572 75 V N 0.516 120.555 119.914 0.208 0.000 2.531 75 V HA 0.605 4.726 4.120 0.001 0.000 0.301 75 V C -0.721 175.456 176.094 0.139 0.000 1.034 75 V CA -0.983 61.390 62.300 0.122 0.000 0.865 75 V CB 1.570 33.425 31.823 0.054 0.000 0.995 75 V HN 1.023 nan 8.190 nan 0.000 0.424 76 K N 5.867 126.326 120.400 0.099 0.000 2.262 76 K HA 0.299 4.619 4.320 0.001 0.000 0.282 76 K C -1.756 174.904 176.600 0.099 0.000 1.066 76 K CA -0.443 55.858 56.287 0.024 0.000 0.901 76 K CB 0.616 33.044 32.500 -0.120 0.000 1.089 76 K HN 0.743 nan 8.250 nan 0.000 0.476 77 Y N 4.072 124.388 120.300 0.026 0.000 2.805 77 Y HA 0.142 4.692 4.550 0.001 0.000 0.339 77 Y C -0.549 175.358 175.900 0.012 0.000 1.012 77 Y CA -0.286 57.790 58.100 -0.040 0.000 1.262 77 Y CB 0.583 38.999 38.460 -0.073 0.000 1.100 77 Y HN 0.820 nan 8.280 nan 0.000 0.559 78 S N 3.976 119.445 115.700 -0.386 0.000 3.681 78 S HA -0.101 4.369 4.470 0.001 0.000 0.473 78 S C 1.118 175.645 174.600 -0.122 0.000 0.830 78 S CA 1.495 59.510 58.200 -0.310 0.000 1.355 78 S CB -1.425 61.490 63.200 -0.476 0.000 0.892 78 S HN 2.215 nan 8.310 nan 0.000 0.649 79 G N 1.875 110.618 108.800 -0.096 0.000 2.990 79 G HA2 -0.326 3.634 3.960 0.001 0.000 0.225 79 G HA3 -0.326 3.634 3.960 0.001 0.000 0.225 79 G C 0.490 175.340 174.900 -0.083 0.000 1.304 79 G CA 0.535 45.590 45.100 -0.076 0.000 0.816 79 G HN 1.671 nan 8.290 nan 0.000 0.528 80 S N 0.643 116.317 115.700 -0.043 0.000 2.652 80 S HA 0.695 5.166 4.470 0.001 0.000 0.270 80 S C 0.154 174.663 174.600 -0.152 0.000 1.243 80 S CA 0.311 58.428 58.200 -0.138 0.000 0.999 80 S CB 1.576 64.669 63.200 -0.178 0.000 0.973 80 S HN 0.856 nan 8.310 nan 0.000 0.544 81 S N 0.969 116.452 115.700 -0.362 0.000 2.513 81 S HA 0.706 5.177 4.470 0.001 0.000 0.299 81 S C -1.577 172.775 174.600 -0.414 0.000 1.087 81 S CA -0.604 57.460 58.200 -0.227 0.000 1.012 81 S CB 0.707 63.793 63.200 -0.190 0.000 1.044 81 S HN 0.574 nan 8.310 nan 0.000 0.485 82 Y N 0.109 120.420 120.300 0.019 0.000 2.545 82 Y HA 0.483 5.033 4.550 0.001 0.000 0.348 82 Y C -2.776 173.163 175.900 0.065 0.000 1.002 82 Y CA -2.681 55.438 58.100 0.032 0.000 1.039 82 Y CB 0.761 39.236 38.460 0.027 0.000 1.271 82 Y HN 0.397 nan 8.280 nan 0.000 0.467 83 P HA -0.015 nan 4.420 nan 0.000 0.264 83 P C -1.040 176.387 177.300 0.211 0.000 1.193 83 P CA 0.520 63.713 63.100 0.155 0.000 0.763 83 P CB 0.174 31.928 31.700 0.091 0.000 0.810 84 F N 5.715 125.702 119.950 0.061 0.000 2.493 84 F HA 0.553 5.081 4.527 0.001 0.000 0.329 84 F C -2.559 173.264 175.800 0.039 0.000 1.126 84 F CA -3.251 54.778 58.000 0.049 0.000 0.937 84 F CB 1.093 40.127 39.000 0.056 0.000 1.146 84 F HN 0.214 nan 8.300 nan 0.000 0.442 85 P HA 0.049 nan 4.420 nan 0.000 0.263 85 P C -0.573 176.684 177.300 -0.072 0.000 1.175 85 P CA 0.193 62.947 63.100 -0.576 0.000 0.761 85 P CB 0.328 31.765 31.700 -0.439 0.000 0.794 86 T N -1.024 113.599 114.554 0.115 0.000 2.930 86 T HA 0.174 4.525 4.350 0.001 0.000 0.306 86 T C 1.032 175.747 174.700 0.025 0.000 1.045 86 T CA 0.104 62.259 62.100 0.092 0.000 1.134 86 T CB 0.134 69.046 68.868 0.073 0.000 0.961 86 T HN 0.516 nan 8.240 nan 0.000 0.545 87 T N -0.930 113.636 114.554 0.021 0.000 3.054 87 T HA 0.442 4.793 4.350 0.001 0.000 0.255 87 T C 0.351 175.051 174.700 -0.000 0.000 1.035 87 T CA -0.466 61.637 62.100 0.005 0.000 0.941 87 T CB 0.030 68.904 68.868 0.010 0.000 1.026 87 T HN 0.625 nan 8.240 nan 0.000 0.533 88 S N 0.372 116.064 115.700 -0.014 0.000 2.636 88 S HA 0.394 4.865 4.470 0.001 0.000 0.268 88 S C -1.677 172.872 174.600 -0.085 0.000 1.159 88 S CA -1.109 57.070 58.200 -0.035 0.000 0.815 88 S CB 2.040 65.227 63.200 -0.023 0.000 1.130 88 S HN 0.432 nan 8.310 nan 0.000 0.471 89 E N 2.377 122.524 120.200 -0.089 0.000 2.130 89 E HA 0.353 4.704 4.350 0.001 0.000 0.284 89 E C 0.314 176.794 176.600 -0.200 0.000 1.018 89 E CA -0.440 55.884 56.400 -0.126 0.000 0.817 89 E CB 0.554 30.212 29.700 -0.071 0.000 1.078 89 E HN 0.671 nan 8.360 nan 0.000 0.396 90 T N 2.427 116.765 114.554 -0.360 0.000 2.663 90 T HA 0.110 4.460 4.350 0.001 0.000 0.325 90 T C -1.918 172.659 174.700 -0.206 0.000 1.059 90 T CA -1.125 60.688 62.100 -0.478 0.000 1.039 90 T CB 0.278 68.660 68.868 -0.809 0.000 0.996 90 T HN 0.305 nan 8.240 nan 0.000 0.539 91 P HA 0.172 nan 4.420 nan 0.000 0.302 91 P C -0.399 176.951 177.300 0.083 0.000 1.301 91 P CA -0.295 62.826 63.100 0.035 0.000 0.770 91 P CB 0.201 31.966 31.700 0.108 0.000 1.458 92 R N -1.443 119.112 120.500 0.092 0.000 2.534 92 R HA 0.637 4.978 4.340 0.001 0.000 0.301 92 R C -1.764 174.648 176.300 0.186 0.000 0.961 92 R CA -0.887 55.289 56.100 0.127 0.000 0.871 92 R CB 0.868 31.164 30.300 -0.005 0.000 1.170 92 R HN -0.001 nan 8.270 nan 0.000 0.446 93 V N 4.572 124.663 119.914 0.294 0.000 2.350 93 V HA 0.184 4.305 4.120 0.001 0.000 0.276 93 V C 0.564 176.927 176.094 0.448 0.000 1.028 93 V CA -0.857 61.633 62.300 0.318 0.000 0.860 93 V CB 1.321 33.355 31.823 0.352 0.000 0.990 93 V HN 0.693 nan 8.190 nan 0.000 0.453 94 V N 3.429 123.577 119.914 0.390 0.000 2.585 94 V HA 0.372 4.493 4.120 0.001 0.000 0.296 94 V C -0.828 175.577 176.094 0.518 0.000 1.035 94 V CA -0.022 62.552 62.300 0.457 0.000 1.084 94 V CB -0.052 31.970 31.823 0.331 0.000 0.953 94 V HN 0.623 nan 8.190 nan 0.000 0.483 95 Y N 4.424 124.856 120.300 0.219 0.000 2.361 95 Y HA 0.554 5.104 4.550 0.001 0.000 0.337 95 Y C 0.427 176.431 175.900 0.175 0.000 0.965 95 Y CA -1.309 56.930 58.100 0.232 0.000 1.091 95 Y CB 2.026 40.730 38.460 0.405 0.000 1.182 95 Y HN 0.987 nan 8.280 nan 0.000 0.450 96 N N 1.351 120.159 118.700 0.180 0.000 3.111 96 N HA 0.432 5.173 4.740 0.001 0.000 0.200 96 N C -1.781 173.773 175.510 0.073 0.000 1.464 96 N CA -0.529 52.599 53.050 0.131 0.000 0.758 96 N CB 0.860 39.415 38.487 0.113 0.000 1.548 96 N HN 0.265 nan 8.380 nan 0.000 0.595 97 S N 0.535 116.277 115.700 0.070 0.000 2.586 97 S HA 0.242 4.713 4.470 0.001 0.000 0.296 97 S C 0.694 175.347 174.600 0.088 0.000 1.120 97 S CA -0.846 57.385 58.200 0.053 0.000 0.927 97 S CB 1.660 64.874 63.200 0.024 0.000 1.114 97 S HN 0.379 nan 8.310 nan 0.000 0.453 98 R N 0.784 121.337 120.500 0.087 0.000 2.159 98 R HA -0.055 4.286 4.340 0.001 0.000 0.237 98 R C 0.538 176.956 176.300 0.196 0.000 1.131 98 R CA 0.957 57.161 56.100 0.173 0.000 0.982 98 R CB -0.689 29.665 30.300 0.091 0.000 0.868 98 R HN 0.595 nan 8.270 nan 0.000 0.453 99 T N 1.760 116.363 114.554 0.082 0.000 2.918 99 T HA 0.049 4.400 4.350 0.001 0.000 0.302 99 T C 0.255 174.982 174.700 0.045 0.000 1.045 99 T CA -0.289 61.822 62.100 0.018 0.000 1.114 99 T CB 1.029 69.895 68.868 -0.004 0.000 0.965 99 T HN 0.034 nan 8.240 nan 0.000 0.540 100 D N 1.680 122.069 120.400 -0.018 0.000 2.360 100 D HA 0.326 4.966 4.640 0.001 0.000 0.242 100 D C 0.214 176.571 176.300 0.095 0.000 1.184 100 D CA 0.081 54.109 54.000 0.046 0.000 0.930 100 D CB 0.886 41.667 40.800 -0.031 0.000 1.161 100 D HN 0.384 nan 8.370 nan 0.000 0.447 101 K N 0.590 121.108 120.400 0.196 0.000 2.546 101 K HA 0.417 4.738 4.320 0.001 0.000 0.264 101 K C -3.000 173.776 176.600 0.294 0.000 0.937 101 K CA -1.662 54.715 56.287 0.151 0.000 0.833 101 K CB 2.330 34.724 32.500 -0.178 0.000 1.378 101 K HN -0.020 nan 8.250 nan 0.000 0.432 102 P HA 0.088 nan 4.420 nan 0.000 0.277 102 P C -1.448 175.928 177.300 0.126 0.000 1.240 102 P CA -0.285 62.709 63.100 -0.177 0.000 0.798 102 P CB 0.326 31.881 31.700 -0.243 0.000 0.979 103 W N 5.905 127.117 121.300 -0.146 0.000 2.367 103 W HA 0.269 4.930 4.660 0.001 0.000 0.329 103 W C -1.873 174.616 176.519 -0.051 0.000 1.066 103 W CA -2.888 54.476 57.345 0.032 0.000 1.435 103 W CB -0.125 29.303 29.460 -0.054 0.000 1.296 103 W HN 0.309 nan 8.180 nan 0.000 0.401 104 P HA -0.098 nan 4.420 nan 0.000 0.219 104 P C -0.582 176.491 177.300 -0.378 0.000 1.501 104 P CA 0.687 63.624 63.100 -0.271 0.000 1.124 104 P CB -0.253 31.235 31.700 -0.354 0.000 1.848 105 V N 1.956 121.676 119.914 -0.323 0.000 2.380 105 V HA 0.587 4.707 4.120 0.001 0.000 0.286 105 V C 0.199 176.180 176.094 -0.188 0.000 1.015 105 V CA -0.801 61.309 62.300 -0.317 0.000 0.834 105 V CB 1.636 33.058 31.823 -0.669 0.000 1.009 105 V HN 0.409 nan 8.190 nan 0.000 0.428 106 A N 5.380 128.163 122.820 -0.062 0.000 2.343 106 A HA 0.895 5.216 4.320 0.001 0.000 0.316 106 A C -1.195 176.448 177.584 0.098 0.000 1.104 106 A CA -0.559 51.492 52.037 0.023 0.000 0.768 106 A CB 1.304 20.444 19.000 0.234 0.000 1.213 106 A HN 0.617 nan 8.150 nan 0.000 0.456 107 L N 2.181 123.325 121.223 -0.132 0.000 2.292 107 L HA 0.443 4.784 4.340 0.001 0.000 0.284 107 L C -1.089 175.658 176.870 -0.205 0.000 1.065 107 L CA 0.176 54.922 54.840 -0.158 0.000 0.806 107 L CB 0.457 42.310 42.059 -0.343 0.000 1.175 107 L HN 0.612 nan 8.230 nan 0.000 0.431 108 Y N 4.626 124.881 120.300 -0.075 0.000 2.747 108 Y HA 0.419 4.969 4.550 0.001 0.000 0.362 108 Y C -0.025 175.883 175.900 0.014 0.000 1.026 108 Y CA -0.705 57.375 58.100 -0.033 0.000 1.135 108 Y CB 0.135 38.585 38.460 -0.017 0.000 1.175 108 Y HN 0.355 nan 8.280 nan 0.000 0.643 109 L N 1.071 122.312 121.223 0.031 0.000 2.475 109 L HA 0.653 4.993 4.340 0.001 0.000 0.253 109 L C 0.245 177.178 176.870 0.105 0.000 1.198 109 L CA -0.249 54.630 54.840 0.065 0.000 0.814 109 L CB 0.706 42.673 42.059 -0.154 0.000 1.134 109 L HN 0.266 nan 8.230 nan 0.000 0.478 110 T N -0.309 114.413 114.554 0.280 0.000 3.097 110 T HA 0.330 4.681 4.350 0.001 0.000 0.332 110 T C -2.726 172.274 174.700 0.500 0.000 1.269 110 T CA -1.004 61.287 62.100 0.319 0.000 1.076 110 T CB 2.219 71.198 68.868 0.185 0.000 1.209 110 T HN 0.249 nan 8.240 nan 0.000 0.474 111 P HA 0.316 nan 4.420 nan 0.000 0.271 111 P C -0.670 176.608 177.300 -0.036 0.000 1.218 111 P CA -0.528 62.617 63.100 0.075 0.000 0.780 111 P CB 0.443 32.207 31.700 0.108 0.000 0.901 112 V N -0.505 119.307 119.914 -0.170 0.000 2.628 112 V HA 0.352 4.473 4.120 0.001 0.000 0.306 112 V C 1.264 177.298 176.094 -0.099 0.000 1.045 112 V CA -0.469 61.769 62.300 -0.102 0.000 0.905 112 V CB 1.239 32.997 31.823 -0.108 0.000 0.997 112 V HN 0.453 nan 8.190 nan 0.000 0.436 113 S N 2.774 118.440 115.700 -0.057 0.000 2.406 113 S HA -0.221 4.250 4.470 0.001 0.000 0.242 113 S C 1.424 175.990 174.600 -0.057 0.000 1.079 113 S CA 2.421 60.595 58.200 -0.044 0.000 1.133 113 S CB -0.581 62.600 63.200 -0.031 0.000 1.005 113 S HN 1.389 nan 8.310 nan 0.000 0.443 114 S N 1.328 116.987 115.700 -0.070 0.000 3.988 114 S HA 0.548 5.019 4.470 0.001 0.000 0.180 114 S C -0.213 174.327 174.600 -0.100 0.000 1.242 114 S CA -0.100 58.057 58.200 -0.071 0.000 0.947 114 S CB -0.579 62.580 63.200 -0.068 0.000 1.519 114 S HN 0.554 nan 8.310 nan 0.000 0.439 115 A N 0.833 123.598 122.820 -0.092 0.000 2.437 115 A HA 0.786 5.106 4.320 0.001 0.000 0.293 115 A C 0.715 178.265 177.584 -0.056 0.000 1.038 115 A CA -0.472 51.497 52.037 -0.112 0.000 0.708 115 A CB 1.057 19.943 19.000 -0.191 0.000 1.251 115 A HN 0.528 nan 8.150 nan 0.000 0.409 116 G N 1.076 109.855 108.800 -0.035 0.000 2.572 116 G HA2 0.403 4.364 3.960 0.001 0.000 0.214 116 G HA3 0.403 4.364 3.960 0.001 0.000 0.214 116 G C 0.864 175.767 174.900 0.005 0.000 1.246 116 G CA 1.349 46.445 45.100 -0.007 0.000 0.835 116 G HN 1.746 nan 8.290 nan 0.000 0.551 117 G N -1.191 107.618 108.800 0.015 0.000 3.962 117 G HA2 0.181 4.142 3.960 0.001 0.000 0.147 117 G HA3 0.181 4.142 3.960 0.001 0.000 0.147 117 G C -0.217 174.714 174.900 0.052 0.000 1.294 117 G CA 0.505 45.624 45.100 0.032 0.000 1.011 117 G HN 0.397 nan 8.290 nan 0.000 0.432 118 V N 3.578 123.523 119.914 0.051 0.000 2.070 118 V HA 0.394 4.514 4.120 0.001 0.000 0.239 118 V C 1.846 177.987 176.094 0.079 0.000 1.472 118 V CA 0.696 63.036 62.300 0.067 0.000 1.453 118 V CB -0.267 31.590 31.823 0.057 0.000 1.503 118 V HN 0.637 nan 8.190 nan 0.000 0.501 119 A N 4.526 127.410 122.820 0.108 0.000 1.902 119 A HA 0.070 4.391 4.320 0.001 0.000 0.217 119 A C 0.998 178.690 177.584 0.179 0.000 1.181 119 A CA 1.107 53.223 52.037 0.132 0.000 0.623 119 A CB -0.041 19.084 19.000 0.210 0.000 0.818 119 A HN 0.594 nan 8.150 nan 0.000 0.443 120 I N -0.124 120.555 120.570 0.181 0.000 2.433 120 I HA 0.309 4.480 4.170 0.001 0.000 0.292 120 I C -1.027 175.160 176.117 0.116 0.000 1.001 120 I CA -0.824 60.569 61.300 0.155 0.000 1.119 120 I CB 2.066 40.151 38.000 0.143 0.000 1.289 120 I HN -0.050 nan 8.210 nan 0.000 0.438 121 K N 4.972 125.439 120.400 0.111 0.000 2.240 121 K HA 0.530 4.851 4.320 0.001 0.000 0.271 121 K C -0.219 176.446 176.600 0.109 0.000 1.018 121 K CA -0.364 55.982 56.287 0.098 0.000 0.874 121 K CB 1.699 34.253 32.500 0.091 0.000 1.098 121 K HN 0.655 nan 8.250 nan 0.000 0.458 122 A N 2.087 124.966 122.820 0.098 0.000 2.545 122 A HA 0.409 4.730 4.320 0.001 0.000 0.253 122 A C 1.223 178.878 177.584 0.119 0.000 1.074 122 A CA 1.101 53.203 52.037 0.108 0.000 0.760 122 A CB -0.851 18.197 19.000 0.081 0.000 1.005 122 A HN 0.973 nan 8.150 nan 0.000 0.506 123 G N 1.436 110.338 108.800 0.169 0.000 2.192 123 G HA2 -0.052 3.909 3.960 0.001 0.000 0.193 123 G HA3 -0.052 3.909 3.960 0.001 0.000 0.193 123 G C 0.353 175.416 174.900 0.272 0.000 0.999 123 G CA 0.463 45.663 45.100 0.167 0.000 0.659 123 G HN 2.083 nan 8.290 nan 0.000 0.503 124 S N -0.048 115.830 115.700 0.297 0.000 2.608 124 S HA 0.763 5.234 4.470 0.001 0.000 0.291 124 S C -0.084 174.637 174.600 0.202 0.000 1.146 124 S CA -0.851 57.511 58.200 0.269 0.000 1.043 124 S CB 2.386 65.681 63.200 0.159 0.000 1.037 124 S HN 1.177 nan 8.310 nan 0.000 0.520 125 L N 3.753 124.911 121.223 -0.109 0.000 2.407 125 L HA 0.268 4.609 4.340 0.001 0.000 0.282 125 L C 0.746 177.458 176.870 -0.263 0.000 1.110 125 L CA -0.326 54.111 54.840 -0.672 0.000 0.863 125 L CB -0.665 40.899 42.059 -0.825 0.000 1.207 125 L HN 0.767 nan 8.230 nan 0.000 0.454 126 I N 4.019 124.480 120.570 -0.183 0.000 2.286 126 I HA 0.093 4.264 4.170 0.001 0.000 0.245 126 I C 1.090 177.292 176.117 0.141 0.000 1.104 126 I CA 1.167 62.479 61.300 0.020 0.000 1.397 126 I CB -1.520 36.487 38.000 0.010 0.000 1.072 126 I HN 0.709 nan 8.210 nan 0.000 0.417 127 A N -0.498 122.355 122.820 0.054 0.000 2.557 127 A HA 0.706 5.027 4.320 0.001 0.000 0.292 127 A C -1.430 176.206 177.584 0.087 0.000 1.139 127 A CA -0.389 51.806 52.037 0.263 0.000 0.665 127 A CB 1.666 20.835 19.000 0.281 0.000 1.285 127 A HN -0.207 nan 8.150 nan 0.000 0.433 128 V N 1.185 121.261 119.914 0.269 0.000 2.568 128 V HA 0.320 4.441 4.120 0.001 0.000 0.276 128 V C -1.112 175.148 176.094 0.277 0.000 1.002 128 V CA 0.008 62.424 62.300 0.193 0.000 0.879 128 V CB 1.006 32.935 31.823 0.178 0.000 1.040 128 V HN 0.645 nan 8.190 nan 0.000 0.457 129 L N 5.639 127.038 121.223 0.295 0.000 2.257 129 L HA 0.566 4.906 4.340 0.001 0.000 0.290 129 L C -0.564 176.602 176.870 0.494 0.000 1.044 129 L CA -0.485 54.573 54.840 0.364 0.000 0.810 129 L CB 1.306 43.572 42.059 0.346 0.000 1.193 129 L HN 0.411 nan 8.230 nan 0.000 0.425 130 I N 4.453 125.248 120.570 0.376 0.000 2.342 130 I HA 0.283 4.454 4.170 0.001 0.000 0.291 130 I C -0.033 176.325 176.117 0.401 0.000 1.010 130 I CA 0.065 61.550 61.300 0.307 0.000 1.308 130 I CB 1.389 39.494 38.000 0.176 0.000 1.400 130 I HN 0.452 nan 8.210 nan 0.000 0.488 131 L N 6.941 128.340 121.223 0.294 0.000 2.322 131 L HA 0.652 4.993 4.340 0.001 0.000 0.279 131 L C -0.368 176.571 176.870 0.114 0.000 1.036 131 L CA -0.597 54.346 54.840 0.171 0.000 0.807 131 L CB 0.904 42.735 42.059 -0.380 0.000 1.226 131 L HN 0.640 nan 8.230 nan 0.000 0.433 132 R N 4.417 124.963 120.500 0.077 0.000 2.476 132 R HA 0.342 4.683 4.340 0.001 0.000 0.305 132 R C -1.408 174.841 176.300 -0.085 0.000 0.965 132 R CA -0.619 55.504 56.100 0.038 0.000 0.867 132 R CB 1.014 31.338 30.300 0.040 0.000 1.176 132 R HN 0.828 nan 8.270 nan 0.000 0.447 133 N N 2.242 120.870 118.700 -0.120 0.000 2.372 133 N HA 0.293 5.034 4.740 0.001 0.000 0.291 133 N C -1.753 173.618 175.510 -0.231 0.000 1.024 133 N CA -0.255 52.585 53.050 -0.350 0.000 0.873 133 N CB 2.278 40.322 38.487 -0.737 0.000 1.206 133 N HN 0.581 nan 8.380 nan 0.000 0.486 134 T N -0.525 113.891 114.554 -0.230 0.000 3.335 134 T HA 0.312 4.663 4.350 0.001 0.000 0.321 134 T C -0.565 173.983 174.700 -0.254 0.000 0.960 134 T CA -1.021 60.971 62.100 -0.180 0.000 1.034 134 T CB -0.009 68.826 68.868 -0.054 0.000 1.040 134 T HN 0.672 nan 8.240 nan 0.000 0.454 135 N N 1.873 120.395 118.700 -0.297 0.000 2.434 135 N HA 0.235 4.975 4.740 0.001 0.000 0.266 135 N C 0.316 175.649 175.510 -0.295 0.000 1.223 135 N CA -0.904 51.908 53.050 -0.397 0.000 0.972 135 N CB 0.308 38.681 38.487 -0.191 0.000 1.207 135 N HN 0.823 nan 8.380 nan 0.000 0.525 136 N N -1.710 116.821 118.700 -0.282 0.000 2.455 136 N HA 0.030 4.771 4.740 0.001 0.000 0.258 136 N C -0.483 175.068 175.510 0.067 0.000 1.158 136 N CA -0.470 52.567 53.050 -0.022 0.000 0.893 136 N CB -0.051 38.498 38.487 0.102 0.000 1.173 136 N HN 0.602 nan 8.380 nan 0.000 0.503 137 Y N 1.383 121.618 120.300 -0.107 0.000 2.589 137 Y HA 0.300 4.851 4.550 0.001 0.000 0.271 137 Y C -0.285 175.563 175.900 -0.086 0.000 1.107 137 Y CA -0.039 58.009 58.100 -0.087 0.000 1.273 137 Y CB 0.521 38.914 38.460 -0.111 0.000 1.266 137 Y HN 0.346 nan 8.280 nan 0.000 0.504 138 N N -1.889 116.687 118.700 -0.207 0.000 3.277 138 N HA 0.165 4.906 4.740 0.001 0.000 0.278 138 N C -0.743 174.662 175.510 -0.175 0.000 1.544 138 N CA -0.113 52.773 53.050 -0.272 0.000 0.869 138 N CB 0.939 39.229 38.487 -0.329 0.000 1.584 138 N HN -0.097 nan 8.380 nan 0.000 0.564 139 S N -1.054 114.545 115.700 -0.169 0.000 2.871 139 S HA 0.104 4.575 4.470 0.001 0.000 0.254 139 S C -0.706 173.772 174.600 -0.205 0.000 1.088 139 S CA -0.283 57.828 58.200 -0.148 0.000 1.166 139 S CB -1.014 62.118 63.200 -0.113 0.000 0.826 139 S HN 0.428 nan 8.310 nan 0.000 0.471 140 D N 2.849 123.082 120.400 -0.278 0.000 2.336 140 D HA 0.268 4.908 4.640 0.001 0.000 0.249 140 D C -0.799 175.164 176.300 -0.562 0.000 1.213 140 D CA 0.334 54.021 54.000 -0.522 0.000 0.870 140 D CB 0.741 41.203 40.800 -0.563 0.000 1.076 140 D HN 0.353 nan 8.370 nan 0.000 0.483 141 D N 3.888 123.955 120.400 -0.554 0.000 2.462 141 D HA 0.165 4.805 4.640 0.001 0.000 0.245 141 D C -1.062 175.122 176.300 -0.194 0.000 1.122 141 D CA -0.421 53.398 54.000 -0.302 0.000 0.864 141 D CB 0.307 41.029 40.800 -0.131 0.000 1.098 141 D HN 0.032 nan 8.370 nan 0.000 0.541 142 F N 0.785 120.739 119.950 0.007 0.000 2.594 142 F HA 0.455 4.983 4.527 0.002 0.000 0.335 142 F C 0.675 176.501 175.800 0.043 0.000 1.058 142 F CA -0.867 57.136 58.000 0.004 0.000 0.981 142 F CB 1.413 40.433 39.000 0.033 0.000 1.289 142 F HN 0.199 nan 8.300 nan 0.000 0.490 143 Q N 1.518 121.434 119.800 0.193 0.000 3.090 143 Q HA 0.267 4.608 4.340 0.001 0.000 0.241 143 Q C -1.595 174.411 176.000 0.009 0.000 0.958 143 Q CA -0.432 55.444 55.803 0.121 0.000 0.715 143 Q CB 1.034 29.803 28.738 0.053 0.000 1.298 143 Q HN 0.337 nan 8.270 nan 0.000 0.468 144 F N 1.040 120.898 119.950 -0.154 0.000 2.541 144 F HA 0.085 4.613 4.527 0.001 0.000 0.378 144 F C 0.656 176.139 175.800 -0.528 0.000 1.068 144 F CA -0.157 57.627 58.000 -0.361 0.000 1.199 144 F CB 0.207 39.009 39.000 -0.331 0.000 1.091 144 F HN 0.045 nan 8.300 nan 0.000 0.555 145 V N 2.936 122.567 119.914 -0.471 0.000 2.834 145 V HA 0.461 4.581 4.120 0.001 0.000 0.313 145 V C -0.829 174.869 176.094 -0.660 0.000 1.060 145 V CA -1.102 60.965 62.300 -0.390 0.000 0.989 145 V CB 1.741 33.460 31.823 -0.172 0.000 1.041 145 V HN 0.720 nan 8.190 nan 0.000 0.459 146 W N 1.043 122.380 121.300 0.062 0.000 3.097 146 W HA 0.527 5.188 4.660 0.001 0.000 0.335 146 W C -0.524 175.998 176.519 0.006 0.000 1.114 146 W CA -0.539 56.837 57.345 0.051 0.000 1.231 146 W CB 1.283 30.804 29.460 0.101 0.000 1.388 146 W HN 0.321 nan 8.180 nan 0.000 0.485 147 N N 3.406 122.207 118.700 0.168 0.000 2.564 147 N HA 0.295 5.036 4.740 0.001 0.000 0.248 147 N C -1.115 174.329 175.510 -0.111 0.000 0.986 147 N CA -0.513 52.510 53.050 -0.046 0.000 0.921 147 N CB 1.495 39.937 38.487 -0.074 0.000 1.136 147 N HN 0.266 nan 8.380 nan 0.000 0.509 148 I N 3.240 123.731 120.570 -0.132 0.000 2.421 148 I HA 0.088 4.259 4.170 0.001 0.000 0.291 148 I C 0.027 176.009 176.117 -0.225 0.000 1.089 148 I CA -0.004 61.230 61.300 -0.110 0.000 1.354 148 I CB -0.728 37.241 38.000 -0.052 0.000 1.413 148 I HN 0.296 nan 8.210 nan 0.000 0.513 149 Y N 4.066 124.298 120.300 -0.112 0.000 2.534 149 Y HA 0.743 5.294 4.550 0.001 0.000 0.329 149 Y C 0.438 176.355 175.900 0.029 0.000 1.154 149 Y CA -1.071 56.998 58.100 -0.050 0.000 1.192 149 Y CB 1.480 39.892 38.460 -0.080 0.000 1.275 149 Y HN 0.528 nan 8.280 nan 0.000 0.491 150 A N 1.778 124.753 122.820 0.259 0.000 2.258 150 A HA 0.354 4.674 4.320 0.001 0.000 0.316 150 A C 0.213 177.909 177.584 0.186 0.000 1.279 150 A CA -0.670 51.471 52.037 0.175 0.000 0.876 150 A CB 0.243 19.317 19.000 0.123 0.000 1.170 150 A HN 0.914 nan 8.150 nan 0.000 0.520 151 N N 1.514 120.310 118.700 0.161 0.000 2.300 151 N HA -0.081 4.660 4.740 0.001 0.000 0.179 151 N C 0.642 176.202 175.510 0.083 0.000 1.016 151 N CA 0.905 54.029 53.050 0.124 0.000 0.876 151 N CB 0.186 38.735 38.487 0.104 0.000 0.979 151 N HN 0.906 nan 8.380 nan 0.000 0.432 152 N N 0.359 119.104 118.700 0.076 0.000 2.867 152 N HA 0.157 4.897 4.740 0.001 0.000 0.326 152 N C -1.265 174.285 175.510 0.067 0.000 1.355 152 N CA -0.152 52.934 53.050 0.060 0.000 0.830 152 N CB 0.287 38.802 38.487 0.046 0.000 1.152 152 N HN -0.292 nan 8.380 nan 0.000 0.569 153 D N -0.253 120.182 120.400 0.060 0.000 2.479 153 D HA 0.335 4.976 4.640 0.001 0.000 0.246 153 D C -0.732 175.608 176.300 0.067 0.000 1.336 153 D CA -0.388 53.654 54.000 0.068 0.000 0.967 153 D CB 1.934 42.772 40.800 0.064 0.000 1.275 153 D HN 0.278 nan 8.370 nan 0.000 0.577 154 V N 1.668 121.630 119.914 0.080 0.000 2.963 154 V HA 0.313 4.434 4.120 0.001 0.000 0.306 154 V C 0.391 176.548 176.094 0.105 0.000 1.077 154 V CA -0.201 62.151 62.300 0.087 0.000 1.124 154 V CB 1.315 33.200 31.823 0.104 0.000 0.987 154 V HN 0.279 nan 8.190 nan 0.000 0.487 155 V N 3.464 123.435 119.914 0.094 0.000 2.656 155 V HA 0.380 4.501 4.120 0.001 0.000 0.307 155 V C -0.306 175.841 176.094 0.088 0.000 1.051 155 V CA -0.580 61.769 62.300 0.082 0.000 0.893 155 V CB 2.145 34.001 31.823 0.055 0.000 0.999 155 V HN 0.560 nan 8.190 nan 0.000 0.426 156 V N 5.565 125.522 119.914 0.072 0.000 2.217 156 V HA 0.268 4.389 4.120 0.001 0.000 0.264 156 V C -2.367 173.744 176.094 0.027 0.000 1.107 156 V CA -1.930 60.402 62.300 0.054 0.000 0.913 156 V CB 0.755 32.587 31.823 0.015 0.000 1.153 156 V HN 0.749 nan 8.190 nan 0.000 0.469 157 P HA -0.108 nan 4.420 nan 0.000 0.249 157 P C 0.613 177.911 177.300 -0.003 0.000 1.140 157 P CA 0.833 63.939 63.100 0.010 0.000 0.803 157 P CB 0.022 31.727 31.700 0.007 0.000 0.745 158 T N 3.651 118.204 114.554 -0.003 0.000 2.793 158 T HA 0.281 4.632 4.350 0.001 0.000 0.289 158 T C 0.923 175.602 174.700 -0.034 0.000 0.956 158 T CA 0.050 62.146 62.100 -0.007 0.000 1.177 158 T CB -0.394 68.479 68.868 0.009 0.000 0.897 158 T HN 0.388 nan 8.240 nan 0.000 0.533 159 G N 3.330 112.107 108.800 -0.039 0.000 2.543 159 G HA2 0.590 4.551 3.960 0.001 0.000 0.290 159 G HA3 0.590 4.551 3.960 0.001 0.000 0.290 159 G C 0.505 175.332 174.900 -0.120 0.000 1.310 159 G CA -0.472 44.581 45.100 -0.078 0.000 1.025 159 G HN 1.010 nan 8.290 nan 0.000 0.502 160 G N -1.770 106.918 108.800 -0.187 0.000 2.491 160 G HA2 0.325 4.286 3.960 0.001 0.000 0.238 160 G HA3 0.325 4.286 3.960 0.001 0.000 0.238 160 G C 0.152 175.042 174.900 -0.017 0.000 1.277 160 G CA -0.145 44.803 45.100 -0.253 0.000 0.851 160 G HN 0.713 nan 8.290 nan 0.000 0.573 161 c N 1.863 120.580 118.600 0.194 0.000 2.566 161 c HA 0.138 4.709 4.570 0.001 0.000 0.393 161 c C 0.836 174.885 174.090 -0.068 0.000 1.309 161 c CA -0.672 55.735 56.329 0.131 0.000 1.801 161 c CB -0.068 42.559 42.510 0.195 0.000 2.493 161 c HN 0.803 nan 8.230 nan 0.000 0.575 162 D N 2.632 122.955 120.400 -0.129 0.000 2.356 162 D HA 0.075 4.716 4.640 0.001 0.000 0.272 162 D C 0.063 175.999 176.300 -0.606 0.000 1.337 162 D CA 0.211 54.046 54.000 -0.276 0.000 0.970 162 D CB 0.508 41.272 40.800 -0.061 0.000 1.092 162 D HN 0.385 nan 8.370 nan 0.000 0.516 163 V N 4.233 123.860 119.914 -0.479 0.000 2.223 163 V HA 0.089 4.210 4.120 0.001 0.000 0.249 163 V C 0.409 176.262 176.094 -0.401 0.000 1.233 163 V CA -0.386 61.571 62.300 -0.571 0.000 1.131 163 V CB 0.120 31.486 31.823 -0.761 0.000 1.298 163 V HN 0.469 nan 8.190 nan 0.000 0.498 164 S N 4.002 119.463 115.700 -0.399 0.000 2.455 164 S HA 0.650 5.121 4.470 0.001 0.000 0.278 164 S C 0.546 175.057 174.600 -0.148 0.000 1.216 164 S CA -0.118 57.956 58.200 -0.209 0.000 1.055 164 S CB 1.071 64.208 63.200 -0.105 0.000 0.939 164 S HN 0.875 nan 8.310 nan 0.000 0.494 165 A N 3.852 126.605 122.820 -0.112 0.000 2.284 165 A HA 0.766 5.086 4.320 0.001 0.000 0.317 165 A C 0.845 178.399 177.584 -0.051 0.000 1.120 165 A CA -0.627 51.361 52.037 -0.082 0.000 0.900 165 A CB 0.715 19.666 19.000 -0.083 0.000 1.319 165 A HN 0.646 nan 8.150 nan 0.000 0.494 166 R N -0.942 119.534 120.500 -0.039 0.000 2.064 166 R HA 0.258 4.599 4.340 0.001 0.000 0.210 166 R C 0.158 176.443 176.300 -0.026 0.000 1.221 166 R CA 1.371 57.455 56.100 -0.026 0.000 1.055 166 R CB -0.464 29.824 30.300 -0.020 0.000 0.946 166 R HN 0.851 nan 8.270 nan 0.000 0.459 167 D N -1.703 118.681 120.400 -0.027 0.000 2.093 167 D HA -0.008 4.633 4.640 0.001 0.000 0.067 167 D C -1.220 175.063 176.300 -0.027 0.000 1.444 167 D CA 0.409 54.394 54.000 -0.025 0.000 1.102 167 D CB 0.310 41.098 40.800 -0.019 0.000 2.831 167 D HN -0.117 nan 8.370 nan 0.000 0.196 168 V N 2.214 122.113 119.914 -0.024 0.000 2.637 168 V HA 0.408 4.529 4.120 0.001 0.000 0.274 168 V C -1.091 174.989 176.094 -0.024 0.000 1.004 168 V CA -0.197 62.087 62.300 -0.027 0.000 0.894 168 V CB 0.941 32.748 31.823 -0.025 0.000 1.046 168 V HN 0.367 nan 8.190 nan 0.000 0.467 169 T N 6.199 120.737 114.554 -0.026 0.000 2.666 169 T HA 0.043 4.394 4.350 0.001 0.000 0.265 169 T C 0.513 175.202 174.700 -0.018 0.000 1.009 169 T CA 0.524 62.613 62.100 -0.019 0.000 1.238 169 T CB 0.156 69.011 68.868 -0.021 0.000 0.969 169 T HN 0.628 nan 8.240 nan 0.000 0.515 170 V N 4.987 124.895 119.914 -0.009 0.000 2.096 170 V HA 0.083 4.204 4.120 0.001 0.000 0.259 170 V C 1.448 177.551 176.094 0.016 0.000 1.420 170 V CA -0.304 61.993 62.300 -0.004 0.000 1.336 170 V CB -0.089 31.731 31.823 -0.005 0.000 1.394 170 V HN 0.952 nan 8.190 nan 0.000 0.494 171 T N 3.482 118.052 114.554 0.026 0.000 4.647 171 T HA 0.092 4.442 4.350 0.001 0.000 0.224 171 T C 1.306 176.091 174.700 0.143 0.000 0.928 171 T CA 0.158 62.309 62.100 0.084 0.000 0.969 171 T CB -0.640 68.287 68.868 0.098 0.000 1.425 171 T HN 0.604 nan 8.240 nan 0.000 1.045 172 L N 3.564 124.837 121.223 0.084 0.000 2.191 172 L HA 0.171 4.511 4.340 0.001 0.000 0.212 172 L C -0.989 175.930 176.870 0.082 0.000 1.103 172 L CA 0.110 54.995 54.840 0.074 0.000 0.769 172 L CB -0.784 41.291 42.059 0.027 0.000 0.908 172 L HN 0.441 nan 8.230 nan 0.000 0.438 173 P HA -0.049 nan 4.420 nan 0.000 0.266 173 P C -0.418 176.850 177.300 -0.053 0.000 1.186 173 P CA 0.096 63.202 63.100 0.011 0.000 0.767 173 P CB 0.279 31.982 31.700 0.005 0.000 0.820 174 D N 0.297 120.642 120.400 -0.091 0.000 2.192 174 D HA -0.163 4.477 4.640 0.001 0.000 0.238 174 D C 1.362 177.416 176.300 -0.409 0.000 1.348 174 D CA 0.135 54.048 54.000 -0.145 0.000 0.938 174 D CB -0.430 40.331 40.800 -0.067 0.000 1.256 174 D HN 0.413 nan 8.370 nan 0.000 0.529 175 Y N 1.220 121.226 120.300 -0.491 0.000 2.096 175 Y HA -0.164 4.387 4.550 0.001 0.000 0.278 175 Y C -0.965 174.593 175.900 -0.571 0.000 1.192 175 Y CA 1.792 59.505 58.100 -0.646 0.000 1.143 175 Y CB -1.353 36.950 38.460 -0.260 0.000 0.963 175 Y HN 0.373 nan 8.280 nan 0.000 0.505 176 P HA 0.030 nan 4.420 nan 0.000 0.233 176 P C 0.529 177.671 177.300 -0.263 0.000 1.167 176 P CA 1.110 63.991 63.100 -0.365 0.000 0.770 176 P CB -0.403 31.191 31.700 -0.177 0.000 0.837 177 G N 1.250 109.886 108.800 -0.273 0.000 2.307 177 G HA2 0.268 4.228 3.960 0.001 0.000 0.271 177 G HA3 0.268 4.228 3.960 0.001 0.000 0.271 177 G C -0.080 174.870 174.900 0.082 0.000 1.191 177 G CA -0.020 45.031 45.100 -0.083 0.000 1.024 177 G HN 0.297 nan 8.290 nan 0.000 0.441 178 S N 1.189 116.923 115.700 0.056 0.000 2.746 178 S HA 0.533 5.004 4.470 0.001 0.000 0.273 178 S C -0.382 174.246 174.600 0.046 0.000 1.172 178 S CA -0.625 57.623 58.200 0.081 0.000 1.116 178 S CB 1.173 64.401 63.200 0.047 0.000 1.057 178 S HN 1.230 nan 8.310 nan 0.000 0.483 179 V N 0.023 119.967 119.914 0.050 0.000 2.713 179 V HA 0.831 4.952 4.120 0.001 0.000 0.307 179 V C -2.621 173.486 176.094 0.021 0.000 1.052 179 V CA -2.699 59.618 62.300 0.029 0.000 0.967 179 V CB 1.118 32.958 31.823 0.028 0.000 1.019 179 V HN 0.676 nan 8.190 nan 0.000 0.459 180 P HA 0.373 nan 4.420 nan 0.000 0.276 180 P C -0.480 176.822 177.300 0.004 0.000 1.230 180 P CA -0.044 63.062 63.100 0.010 0.000 0.776 180 P CB 0.876 32.581 31.700 0.008 0.000 0.888 181 I N 5.300 125.871 120.570 0.001 0.000 2.395 181 I HA 0.202 4.372 4.170 0.001 0.000 0.289 181 I C -1.971 174.138 176.117 -0.014 0.000 1.023 181 I CA -2.436 58.859 61.300 -0.008 0.000 1.350 181 I CB 0.674 38.667 38.000 -0.012 0.000 1.409 181 I HN 0.115 nan 8.210 nan 0.000 0.507 182 P HA 0.417 nan 4.420 nan 0.000 0.276 182 P C -1.074 176.206 177.300 -0.033 0.000 1.253 182 P CA 0.021 63.109 63.100 -0.020 0.000 0.766 182 P CB 0.455 32.145 31.700 -0.017 0.000 0.845 183 L N 2.799 123.999 121.223 -0.039 0.000 2.705 183 L HA 0.456 4.796 4.340 0.001 0.000 0.260 183 L C -0.541 176.288 176.870 -0.068 0.000 0.921 183 L CA -0.170 54.633 54.840 -0.063 0.000 0.948 183 L CB 2.409 44.428 42.059 -0.067 0.000 1.427 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 T N 0.161 114.657 114.554 -0.096 0.000 2.894 184 T HA 0.876 5.227 4.350 0.001 0.000 0.309 184 T C -0.880 173.675 174.700 -0.243 0.000 1.208 184 T CA -0.776 61.269 62.100 -0.092 0.000 1.016 184 T CB 2.107 70.981 68.868 0.010 0.000 1.192 184 T HN 0.663 nan 8.240 nan 0.000 0.491 185 V N -0.423 119.350 119.914 -0.235 0.000 3.049 185 V HA 0.997 5.117 4.120 0.001 0.000 0.309 185 V C -1.784 174.148 176.094 -0.270 0.000 1.148 185 V CA -1.392 60.647 62.300 -0.436 0.000 0.990 185 V CB 1.267 32.917 31.823 -0.289 0.000 1.039 185 V HN 1.400 nan 8.190 nan 0.000 0.430 186 Y N 0.325 120.606 120.300 -0.031 0.000 2.641 186 Y HA 0.905 5.455 4.550 0.001 0.000 0.333 186 Y C -0.652 175.257 175.900 0.014 0.000 1.174 186 Y CA -1.632 56.467 58.100 -0.001 0.000 1.057 186 Y CB 0.628 39.082 38.460 -0.010 0.000 1.322 186 Y HN 0.947 nan 8.280 nan 0.000 0.457 187 c N 0.309 119.061 118.600 0.253 0.000 2.797 187 c HA 0.820 5.391 4.570 0.001 0.000 0.306 187 c C 1.541 175.702 174.090 0.119 0.000 1.207 187 c CA -0.328 56.104 56.329 0.172 0.000 1.507 187 c CB 1.210 43.805 42.510 0.143 0.000 2.028 187 c HN 1.248 nan 8.230 nan 0.000 0.475 188 A N 1.013 123.882 122.820 0.081 0.000 1.917 188 A HA -0.097 4.223 4.320 0.001 0.000 0.219 188 A C 0.892 178.493 177.584 0.029 0.000 1.182 188 A CA 1.768 53.826 52.037 0.035 0.000 0.633 188 A CB -0.195 18.814 19.000 0.014 0.000 0.819 188 A HN 0.790 nan 8.150 nan 0.000 0.448 189 K N 0.457 120.881 120.400 0.041 0.000 2.358 189 K HA 0.315 4.635 4.320 0.001 0.000 0.260 189 K C -0.713 175.924 176.600 0.062 0.000 0.956 189 K CA -0.225 56.085 56.287 0.039 0.000 0.834 189 K CB 1.533 34.051 32.500 0.030 0.000 1.102 189 K HN 0.162 nan 8.250 nan 0.000 0.431 190 S N 3.660 119.394 115.700 0.057 0.000 2.506 190 S HA -0.027 4.443 4.470 0.001 0.000 0.291 190 S C -0.212 174.432 174.600 0.073 0.000 1.230 190 S CA 0.026 58.267 58.200 0.068 0.000 1.107 190 S CB -0.122 63.110 63.200 0.054 0.000 0.942 190 S HN 0.462 nan 8.310 nan 0.000 0.502 191 Q N 4.265 124.123 119.800 0.096 0.000 2.394 191 Q HA 0.488 4.829 4.340 0.001 0.000 0.273 191 Q C -0.848 175.214 176.000 0.103 0.000 1.089 191 Q CA -1.237 54.628 55.803 0.104 0.000 0.812 191 Q CB 0.682 29.504 28.738 0.140 0.000 1.353 191 Q HN 0.449 nan 8.270 nan 0.000 0.438 192 N N 1.893 120.645 118.700 0.086 0.000 2.357 192 N HA 0.077 4.817 4.740 0.001 0.000 0.257 192 N C -0.885 174.667 175.510 0.069 0.000 1.250 192 N CA 0.629 53.720 53.050 0.069 0.000 0.862 192 N CB 0.416 38.937 38.487 0.057 0.000 1.066 192 N HN 0.506 nan 8.380 nan 0.000 0.468 193 L N 0.833 122.086 121.223 0.050 0.000 2.322 193 L HA 0.731 5.071 4.340 0.001 0.000 0.269 193 L C 0.794 177.662 176.870 -0.004 0.000 1.012 193 L CA -0.800 54.050 54.840 0.017 0.000 0.815 193 L CB 2.057 44.150 42.059 0.057 0.000 1.295 193 L HN 0.515 nan 8.230 nan 0.000 0.438 194 G N 0.740 109.495 108.800 -0.076 0.000 2.718 194 G HA2 0.619 4.579 3.960 0.001 0.000 0.295 194 G HA3 0.619 4.579 3.960 0.001 0.000 0.295 194 G C -2.212 172.519 174.900 -0.282 0.000 1.421 194 G CA -0.308 44.729 45.100 -0.106 0.000 0.902 194 G HN 0.511 nan 8.290 nan 0.000 0.501 195 Y N -0.572 119.413 120.300 -0.524 0.000 2.609 195 Y HA 0.850 5.401 4.550 0.001 0.000 0.336 195 Y C -1.194 174.529 175.900 -0.295 0.000 1.129 195 Y CA -2.262 55.390 58.100 -0.747 0.000 1.040 195 Y CB 1.213 38.811 38.460 -1.436 0.000 1.310 195 Y HN 1.231 nan 8.280 nan 0.000 0.460 196 Y N 0.323 120.464 120.300 -0.265 0.000 2.744 196 Y HA 0.859 5.410 4.550 0.001 0.000 0.330 196 Y C -1.982 173.893 175.900 -0.041 0.000 1.263 196 Y CA -2.176 55.806 58.100 -0.197 0.000 1.065 196 Y CB 0.911 39.279 38.460 -0.153 0.000 1.306 196 Y HN 0.737 nan 8.280 nan 0.000 0.459 197 L N 1.509 122.953 121.223 0.369 0.000 2.267 197 L HA 0.942 5.282 4.340 0.001 0.000 0.264 197 L C -0.764 176.313 176.870 0.346 0.000 1.021 197 L CA -1.065 53.907 54.840 0.219 0.000 0.861 197 L CB 2.033 44.153 42.059 0.101 0.000 1.443 197 L HN 0.982 nan 8.230 nan 0.000 0.475 198 S N -1.207 114.587 115.700 0.156 0.000 2.720 198 S HA 0.616 5.087 4.470 0.001 0.000 0.318 198 S C -0.820 173.846 174.600 0.110 0.000 0.872 198 S CA -0.229 58.108 58.200 0.228 0.000 0.794 198 S CB 0.782 64.138 63.200 0.261 0.000 1.009 198 S HN 1.230 nan 8.310 nan 0.000 0.491 199 G N 1.111 110.065 108.800 0.257 0.000 2.947 199 G HA2 0.550 4.511 3.960 0.001 0.000 0.115 199 G HA3 0.550 4.511 3.960 0.001 0.000 0.115 199 G C -1.002 174.063 174.900 0.275 0.000 1.214 199 G CA 0.008 45.224 45.100 0.193 0.000 1.324 199 G HN 1.114 nan 8.290 nan 0.000 0.645 200 T N 1.695 116.447 114.554 0.330 0.000 3.378 200 T HA 0.526 4.877 4.350 0.001 0.000 0.359 200 T C 0.215 175.029 174.700 0.189 0.000 1.815 200 T CA 0.055 62.280 62.100 0.208 0.000 1.509 200 T CB 0.508 69.456 68.868 0.133 0.000 1.049 200 T HN 0.550 nan 8.240 nan 0.000 0.705 201 T N 0.901 115.496 114.554 0.068 0.000 2.802 201 T HA 0.488 4.839 4.350 0.001 0.000 0.305 201 T C 1.236 175.869 174.700 -0.112 0.000 1.053 201 T CA 0.326 62.282 62.100 -0.240 0.000 1.058 201 T CB 0.588 69.195 68.868 -0.436 0.000 0.988 201 T HN 0.495 nan 8.240 nan 0.000 0.539 202 A N 2.430 125.169 122.820 -0.135 0.000 1.995 202 A HA 0.299 4.619 4.320 0.001 0.000 0.200 202 A C 0.834 178.378 177.584 -0.066 0.000 1.566 202 A CA 0.469 52.467 52.037 -0.065 0.000 0.895 202 A CB -0.459 18.522 19.000 -0.032 0.000 1.046 202 A HN 0.886 nan 8.150 nan 0.000 0.523 203 D N 0.242 120.591 120.400 -0.085 0.000 2.312 203 D HA 0.349 4.990 4.640 0.001 0.000 0.244 203 D C 0.993 177.253 176.300 -0.067 0.000 1.328 203 D CA 0.385 54.346 54.000 -0.065 0.000 0.965 203 D CB 0.453 41.214 40.800 -0.065 0.000 1.140 203 D HN 0.199 nan 8.370 nan 0.000 0.523 204 A N -1.025 121.765 122.820 -0.051 0.000 2.095 204 A HA 0.277 4.598 4.320 0.001 0.000 0.212 204 A C 1.918 179.469 177.584 -0.054 0.000 1.162 204 A CA 0.821 52.831 52.037 -0.046 0.000 0.753 204 A CB -0.687 18.294 19.000 -0.032 0.000 0.840 204 A HN 0.639 nan 8.150 nan 0.000 0.468 205 G N -0.390 108.374 108.800 -0.060 0.000 3.124 205 G HA2 0.095 4.056 3.960 0.001 0.000 0.212 205 G HA3 0.095 4.056 3.960 0.001 0.000 0.212 205 G C 0.370 175.217 174.900 -0.089 0.000 1.181 205 G CA 0.220 45.283 45.100 -0.061 0.000 0.803 205 G HN 0.705 nan 8.290 nan 0.000 0.529 206 N N -0.301 118.328 118.700 -0.117 0.000 2.652 206 N HA -0.232 4.509 4.740 0.001 0.000 0.281 206 N C 0.115 175.475 175.510 -0.248 0.000 1.084 206 N CA 0.429 53.372 53.050 -0.179 0.000 0.775 206 N CB -0.463 37.952 38.487 -0.120 0.000 0.923 206 N HN 0.147 nan 8.380 nan 0.000 0.558 207 S N 1.549 117.056 115.700 -0.320 0.000 3.004 207 S HA 0.237 4.707 4.470 0.001 0.000 0.244 207 S C -0.352 174.034 174.600 -0.356 0.000 0.870 207 S CA -0.430 57.582 58.200 -0.314 0.000 1.267 207 S CB 0.555 63.683 63.200 -0.119 0.000 1.208 207 S HN 0.424 nan 8.310 nan 0.000 0.624 208 I N 2.397 122.681 120.570 -0.477 0.000 2.641 208 I HA 0.335 4.505 4.170 0.001 0.000 0.275 208 I C -1.411 174.543 176.117 -0.272 0.000 1.129 208 I CA -0.433 60.708 61.300 -0.266 0.000 1.094 208 I CB 0.724 38.662 38.000 -0.104 0.000 1.232 208 I HN 0.098 nan 8.210 nan 0.000 0.503 209 F N 3.609 123.564 119.950 0.008 0.000 2.494 209 F HA 0.187 4.715 4.527 0.001 0.000 0.351 209 F C 1.651 177.450 175.800 -0.001 0.000 1.205 209 F CA -0.559 57.444 58.000 0.006 0.000 1.125 209 F CB -0.402 38.602 39.000 0.006 0.000 1.268 209 F HN 0.339 nan 8.300 nan 0.000 0.593 210 T N -0.152 114.474 114.554 0.119 0.000 2.533 210 T HA -0.190 4.161 4.350 0.001 0.000 0.366 210 T C 0.459 175.206 174.700 0.077 0.000 1.055 210 T CA -0.595 61.554 62.100 0.081 0.000 1.043 210 T CB 0.223 69.127 68.868 0.059 0.000 1.044 210 T HN 0.665 nan 8.240 nan 0.000 0.535 211 N N 0.340 119.075 118.700 0.059 0.000 2.427 211 N HA 0.013 4.754 4.740 0.001 0.000 0.269 211 N C 0.048 175.591 175.510 0.056 0.000 1.235 211 N CA -0.341 52.738 53.050 0.049 0.000 0.934 211 N CB 0.139 38.664 38.487 0.064 0.000 1.121 211 N HN 0.505 nan 8.380 nan 0.000 0.480 212 T N 2.104 116.685 114.554 0.044 0.000 3.366 212 T HA 0.170 4.521 4.350 0.001 0.000 0.249 212 T C 0.143 174.871 174.700 0.048 0.000 1.028 212 T CA -0.336 61.791 62.100 0.045 0.000 0.938 212 T CB -0.034 68.853 68.868 0.032 0.000 1.046 212 T HN 0.529 nan 8.240 nan 0.000 0.587 213 A N 0.857 123.716 122.820 0.064 0.000 2.271 213 A HA 0.596 4.916 4.320 0.001 0.000 0.317 213 A C 0.930 178.591 177.584 0.128 0.000 1.245 213 A CA -0.644 51.449 52.037 0.092 0.000 0.857 213 A CB 0.842 19.896 19.000 0.091 0.000 1.175 213 A HN 0.194 nan 8.150 nan 0.000 0.512 214 S N 2.186 117.955 115.700 0.115 0.000 2.942 214 S HA 0.028 4.499 4.470 0.001 0.000 0.244 214 S C 0.673 175.347 174.600 0.124 0.000 1.011 214 S CA 0.035 58.292 58.200 0.095 0.000 1.102 214 S CB -1.012 62.224 63.200 0.061 0.000 0.812 214 S HN 0.699 nan 8.310 nan 0.000 0.486 215 F N 1.862 121.823 119.950 0.018 0.000 2.615 215 F HA 0.255 4.783 4.527 0.001 0.000 0.297 215 F C 1.334 177.145 175.800 0.018 0.000 1.124 215 F CA 0.758 58.769 58.000 0.019 0.000 1.451 215 F CB -0.049 38.964 39.000 0.023 0.000 1.103 215 F HN 0.359 nan 8.300 nan 0.000 0.569 216 S N 0.371 116.105 115.700 0.058 0.000 3.783 216 S HA -0.127 4.344 4.470 0.001 0.000 0.360 216 S C -1.464 173.157 174.600 0.035 0.000 1.006 216 S CA 0.223 58.417 58.200 -0.011 0.000 1.115 216 S CB -1.521 61.611 63.200 -0.114 0.000 0.893 216 S HN 0.511 nan 8.310 nan 0.000 0.475 217 P HA 0.482 nan 4.420 nan 0.000 0.313 217 P C 0.985 178.375 177.300 0.151 0.000 1.419 217 P CA 0.586 63.876 63.100 0.317 0.000 0.842 217 P CB -0.236 31.705 31.700 0.402 0.000 2.041 218 A N -0.862 122.038 122.820 0.134 0.000 2.495 218 A HA 0.271 4.591 4.320 0.001 0.000 0.260 218 A C 0.495 178.113 177.584 0.058 0.000 1.608 218 A CA 0.062 52.144 52.037 0.075 0.000 0.834 218 A CB -0.610 18.424 19.000 0.057 0.000 1.526 218 A HN 0.526 nan 8.150 nan 0.000 0.578 219 Q N -2.967 116.851 119.800 0.030 0.000 2.528 219 Q HA 0.504 4.845 4.340 0.001 0.000 0.289 219 Q C 0.022 176.028 176.000 0.011 0.000 1.091 219 Q CA -0.431 55.385 55.803 0.022 0.000 0.797 219 Q CB 1.788 30.531 28.738 0.008 0.000 1.466 219 Q HN 1.704 nan 8.270 nan 0.000 0.436 220 G N 0.167 108.977 108.800 0.017 0.000 2.372 220 G HA2 -0.183 3.778 3.960 0.001 0.000 0.297 220 G HA3 -0.183 3.778 3.960 0.001 0.000 0.297 220 G C -0.629 174.301 174.900 0.050 0.000 1.005 220 G CA 0.322 45.432 45.100 0.018 0.000 1.173 220 G HN 0.238 nan 8.290 nan 0.000 0.511 221 V N -0.417 119.549 119.914 0.086 0.000 2.733 221 V HA 0.963 5.084 4.120 0.001 0.000 0.306 221 V C 0.587 176.749 176.094 0.113 0.000 1.084 221 V CA 0.108 62.502 62.300 0.155 0.000 0.905 221 V CB 1.830 33.768 31.823 0.191 0.000 1.010 221 V HN 1.349 nan 8.190 nan 0.000 0.424 222 G N 2.509 111.377 108.800 0.112 0.000 2.650 222 G HA2 0.706 4.667 3.960 0.001 0.000 0.310 222 G HA3 0.706 4.667 3.960 0.001 0.000 0.310 222 G C -1.878 173.031 174.900 0.015 0.000 1.270 222 G CA -0.447 44.687 45.100 0.056 0.000 0.810 222 G HN 0.636 nan 8.290 nan 0.000 0.493 223 V N -0.239 119.710 119.914 0.058 0.000 2.823 223 V HA 0.739 4.859 4.120 0.001 0.000 0.312 223 V C -0.427 175.756 176.094 0.147 0.000 1.072 223 V CA -0.529 61.809 62.300 0.062 0.000 0.937 223 V CB 1.809 33.668 31.823 0.060 0.000 1.013 223 V HN 0.802 nan 8.190 nan 0.000 0.430 224 Q N 3.248 123.115 119.800 0.112 0.000 3.662 224 Q HA 0.451 4.791 4.340 0.001 0.000 0.237 224 Q C -0.838 175.226 176.000 0.107 0.000 0.895 224 Q CA -0.375 55.495 55.803 0.112 0.000 0.767 224 Q CB 0.782 29.551 28.738 0.052 0.000 1.469 224 Q HN 0.769 nan 8.270 nan 0.000 0.424 225 L N 0.686 121.993 121.223 0.140 0.000 2.557 225 L HA -0.018 4.323 4.340 0.001 0.000 0.308 225 L C 0.490 177.409 176.870 0.082 0.000 1.283 225 L CA 0.944 55.844 54.840 0.100 0.000 0.847 225 L CB -0.045 42.081 42.059 0.111 0.000 1.088 225 L HN 0.431 nan 8.230 nan 0.000 0.537 226 T N 0.912 115.505 114.554 0.064 0.000 2.923 226 T HA 0.504 4.854 4.350 0.001 0.000 0.311 226 T C -0.990 173.742 174.700 0.054 0.000 1.183 226 T CA -0.987 61.145 62.100 0.054 0.000 1.020 226 T CB 1.168 70.059 68.868 0.039 0.000 1.165 226 T HN 0.688 nan 8.240 nan 0.000 0.482 227 R N 3.777 124.309 120.500 0.053 0.000 2.423 227 R HA 0.451 4.792 4.340 0.001 0.000 0.293 227 R C 0.723 177.047 176.300 0.039 0.000 1.196 227 R CA -0.484 55.650 56.100 0.056 0.000 1.262 227 R CB -0.585 29.763 30.300 0.080 0.000 1.116 227 R HN 0.986 nan 8.270 nan 0.000 0.566 228 N N 1.186 119.905 118.700 0.031 0.000 2.922 228 N HA -0.245 4.495 4.740 0.001 0.000 0.224 228 N C 0.177 175.699 175.510 0.020 0.000 0.833 228 N CA 1.479 54.543 53.050 0.023 0.000 1.103 228 N CB -0.535 37.966 38.487 0.023 0.000 1.000 228 N HN 0.873 nan 8.380 nan 0.000 0.621 229 G N -0.483 108.330 108.800 0.022 0.000 3.937 229 G HA2 0.258 4.219 3.960 0.001 0.000 0.232 229 G HA3 0.258 4.219 3.960 0.001 0.000 0.232 229 G C -0.819 174.091 174.900 0.018 0.000 3.605 229 G CA 0.260 45.370 45.100 0.017 0.000 0.702 229 G HN 0.341 nan 8.290 nan 0.000 0.296 230 T N 0.614 115.182 114.554 0.023 0.000 3.087 230 T HA 0.400 4.750 4.350 0.001 0.000 0.351 230 T C -0.418 174.299 174.700 0.029 0.000 1.520 230 T CA -0.548 61.565 62.100 0.021 0.000 1.111 230 T CB 1.749 70.628 68.868 0.018 0.000 1.353 230 T HN 0.283 nan 8.240 nan 0.000 0.481 231 I N 2.739 123.323 120.570 0.024 0.000 2.428 231 I HA 0.400 4.570 4.170 0.001 0.000 0.289 231 I C -0.054 176.087 176.117 0.040 0.000 1.019 231 I CA -0.743 60.578 61.300 0.035 0.000 1.351 231 I CB 0.973 38.989 38.000 0.026 0.000 1.412 231 I HN 0.517 nan 8.210 nan 0.000 0.513 232 I N 8.255 128.868 120.570 0.072 0.000 2.307 232 I HA 0.274 4.445 4.170 0.001 0.000 0.287 232 I C -2.156 174.041 176.117 0.134 0.000 1.054 232 I CA -1.766 59.586 61.300 0.086 0.000 1.218 232 I CB 0.359 38.430 38.000 0.117 0.000 1.398 232 I HN 0.273 nan 8.210 nan 0.000 0.475 233 P HA 0.232 nan 4.420 nan 0.000 0.279 233 P C -0.383 177.014 177.300 0.161 0.000 1.252 233 P CA -0.470 62.668 63.100 0.063 0.000 0.811 233 P CB 1.208 32.901 31.700 -0.012 0.000 1.035 234 A N 2.031 124.963 122.820 0.187 0.000 2.524 234 A HA 0.088 4.409 4.320 0.001 0.000 0.250 234 A C 0.627 178.281 177.584 0.117 0.000 1.078 234 A CA 0.210 52.442 52.037 0.326 0.000 0.761 234 A CB -1.553 17.648 19.000 0.336 0.000 1.012 234 A HN 0.758 nan 8.150 nan 0.000 0.500 235 N N 0.093 118.851 118.700 0.096 0.000 2.862 235 N HA -0.178 4.563 4.740 0.001 0.000 0.248 235 N C -0.564 174.842 175.510 -0.174 0.000 1.116 235 N CA 0.857 53.811 53.050 -0.160 0.000 0.727 235 N CB -1.251 37.141 38.487 -0.158 0.000 1.083 235 N HN 0.775 nan 8.380 nan 0.000 0.555 236 N N 0.870 119.535 118.700 -0.059 0.000 2.851 236 N HA 0.165 4.905 4.740 0.001 0.000 0.248 236 N C -1.045 174.404 175.510 -0.102 0.000 1.221 236 N CA -0.132 52.868 53.050 -0.083 0.000 0.847 236 N CB 0.795 39.251 38.487 -0.052 0.000 1.150 236 N HN 0.061 nan 8.380 nan 0.000 0.507 237 T N 1.084 115.576 114.554 -0.103 0.000 2.934 237 T HA 0.136 4.487 4.350 0.001 0.000 0.306 237 T C 0.194 174.735 174.700 -0.266 0.000 1.042 237 T CA 0.006 62.027 62.100 -0.132 0.000 1.145 237 T CB 0.568 69.419 68.868 -0.029 0.000 0.982 237 T HN 0.096 nan 8.240 nan 0.000 0.544 238 V N 2.190 121.796 119.914 -0.513 0.000 2.864 238 V HA 0.581 4.702 4.120 0.001 0.000 0.314 238 V C 0.374 176.290 176.094 -0.298 0.000 1.073 238 V CA -1.053 60.988 62.300 -0.431 0.000 0.956 238 V CB 2.119 33.605 31.823 -0.561 0.000 1.023 238 V HN 0.918 nan 8.190 nan 0.000 0.435 239 S N 1.275 116.904 115.700 -0.118 0.000 2.632 239 S HA 0.623 5.093 4.470 0.001 0.000 0.267 239 S C 0.326 174.956 174.600 0.050 0.000 1.276 239 S CA -0.340 57.843 58.200 -0.030 0.000 0.998 239 S CB 0.730 63.920 63.200 -0.017 0.000 0.953 239 S HN 0.634 nan 8.310 nan 0.000 0.547 240 L N 2.070 123.329 121.223 0.059 0.000 3.128 240 L HA 0.349 4.690 4.340 0.001 0.000 0.277 240 L C 1.371 178.273 176.870 0.053 0.000 1.171 240 L CA 0.245 55.132 54.840 0.078 0.000 1.008 240 L CB -0.325 41.788 42.059 0.090 0.000 1.442 240 L HN 1.022 nan 8.230 nan 0.000 0.584 241 G N 1.581 110.405 108.800 0.041 0.000 2.543 241 G HA2 -0.313 3.647 3.960 0.001 0.000 0.286 241 G HA3 -0.313 3.647 3.960 0.001 0.000 0.286 241 G C 0.109 175.035 174.900 0.044 0.000 1.153 241 G CA 0.024 45.146 45.100 0.037 0.000 0.968 241 G HN 0.501 nan 8.290 nan 0.000 0.544 242 A N -0.547 122.299 122.820 0.043 0.000 2.260 242 A HA 0.700 5.021 4.320 0.001 0.000 0.314 242 A C -0.222 177.395 177.584 0.055 0.000 1.257 242 A CA 0.226 52.292 52.037 0.049 0.000 0.871 242 A CB 1.568 20.593 19.000 0.041 0.000 1.166 242 A HN 1.710 nan 8.150 nan 0.000 0.522 243 V N 3.974 123.929 119.914 0.067 0.000 2.304 243 V HA 0.485 4.606 4.120 0.001 0.000 0.278 243 V C 1.094 177.241 176.094 0.088 0.000 1.018 243 V CA 0.134 62.481 62.300 0.078 0.000 0.814 243 V CB 0.576 32.451 31.823 0.087 0.000 1.021 243 V HN 1.084 nan 8.190 nan 0.000 0.440 244 G N 3.607 112.452 108.800 0.076 0.000 3.056 244 G HA2 0.143 4.104 3.960 0.001 0.000 0.175 244 G HA3 0.143 4.104 3.960 0.001 0.000 0.175 244 G C 1.091 176.044 174.900 0.089 0.000 1.894 244 G CA 1.089 46.230 45.100 0.069 0.000 0.910 244 G HN 0.678 nan 8.290 nan 0.000 0.462 245 T N -2.273 112.311 114.554 0.050 0.000 2.958 245 T HA 0.154 4.505 4.350 0.001 0.000 0.256 245 T C 1.287 175.964 174.700 -0.039 0.000 0.983 245 T CA 0.807 62.913 62.100 0.010 0.000 0.924 245 T CB -0.138 68.700 68.868 -0.050 0.000 1.136 245 T HN 0.573 nan 8.240 nan 0.000 0.506 246 S N 2.538 118.239 115.700 0.002 0.000 3.517 246 S HA 0.614 5.084 4.470 0.001 0.000 0.284 246 S C 0.807 175.441 174.600 0.057 0.000 1.260 246 S CA -0.483 57.715 58.200 -0.002 0.000 0.975 246 S CB -0.852 62.351 63.200 0.005 0.000 1.540 246 S HN 0.787 nan 8.310 nan 0.000 0.506 247 A N 3.220 126.096 122.820 0.095 0.000 2.587 247 A HA 0.196 4.517 4.320 0.001 0.000 0.243 247 A C 0.253 177.916 177.584 0.132 0.000 0.998 247 A CA 0.129 52.316 52.037 0.249 0.000 0.872 247 A CB -0.295 18.861 19.000 0.261 0.000 0.859 247 A HN 1.150 nan 8.150 nan 0.000 0.458 248 V N 3.290 123.272 119.914 0.113 0.000 2.487 248 V HA 0.474 4.594 4.120 0.001 0.000 0.298 248 V C 0.471 176.573 176.094 0.013 0.000 1.028 248 V CA -0.221 62.109 62.300 0.050 0.000 0.860 248 V CB 1.723 33.572 31.823 0.043 0.000 0.991 248 V HN 1.060 nan 8.190 nan 0.000 0.427 249 S N 3.815 119.517 115.700 0.004 0.000 2.537 249 S HA 0.448 4.918 4.470 0.001 0.000 0.275 249 S C 1.007 175.578 174.600 -0.048 0.000 1.272 249 S CA -0.608 57.579 58.200 -0.021 0.000 1.050 249 S CB 0.781 63.977 63.200 -0.007 0.000 0.961 249 S HN 0.649 nan 8.310 nan 0.000 0.496 250 L N 4.021 125.190 121.223 -0.091 0.000 2.456 250 L HA 0.118 4.459 4.340 0.001 0.000 0.224 250 L C 1.526 178.363 176.870 -0.055 0.000 1.148 250 L CA 0.486 55.237 54.840 -0.149 0.000 0.825 250 L CB -1.072 40.841 42.059 -0.244 0.000 0.937 250 L HN 1.039 nan 8.230 nan 0.000 0.450 251 G N 1.559 110.343 108.800 -0.026 0.000 2.269 251 G HA2 -0.249 3.711 3.960 0.001 0.000 0.237 251 G HA3 -0.249 3.711 3.960 0.001 0.000 0.237 251 G C -0.487 174.421 174.900 0.014 0.000 0.761 251 G CA 0.064 45.165 45.100 0.000 0.000 1.141 251 G HN 0.245 nan 8.290 nan 0.000 0.319 252 L N 0.692 121.920 121.223 0.010 0.000 2.303 252 L HA 0.917 5.258 4.340 0.001 0.000 0.256 252 L C 0.269 177.151 176.870 0.019 0.000 1.034 252 L CA -1.212 53.642 54.840 0.023 0.000 0.832 252 L CB 2.554 44.625 42.059 0.019 0.000 1.403 252 L HN 0.329 nan 8.230 nan 0.000 0.419 253 T N 0.167 114.737 114.554 0.027 0.000 2.952 253 T HA 0.494 4.845 4.350 0.001 0.000 0.305 253 T C -0.522 174.193 174.700 0.025 0.000 1.064 253 T CA -0.468 61.647 62.100 0.024 0.000 1.008 253 T CB 1.915 70.799 68.868 0.027 0.000 1.078 253 T HN 0.661 nan 8.240 nan 0.000 0.459 254 A N 3.668 126.497 122.820 0.015 0.000 3.078 254 A HA 0.382 4.703 4.320 0.001 0.000 0.279 254 A C 0.425 178.012 177.584 0.005 0.000 1.594 254 A CA -0.656 51.377 52.037 -0.007 0.000 1.301 254 A CB -0.566 18.413 19.000 -0.036 0.000 1.162 254 A HN 0.685 nan 8.150 nan 0.000 0.585 255 N N 1.012 119.731 118.700 0.031 0.000 2.520 255 N HA 0.186 4.927 4.740 0.001 0.000 0.273 255 N C -0.878 174.675 175.510 0.071 0.000 1.155 255 N CA 0.364 53.456 53.050 0.070 0.000 0.967 255 N CB 0.551 39.070 38.487 0.053 0.000 1.092 255 N HN 0.464 nan 8.380 nan 0.000 0.457 256 Y N 0.612 120.891 120.300 -0.035 0.000 2.336 256 Y HA 0.390 4.941 4.550 0.001 0.000 0.331 256 Y C 0.683 176.609 175.900 0.044 0.000 1.211 256 Y CA -0.286 57.826 58.100 0.020 0.000 1.346 256 Y CB 0.891 39.346 38.460 -0.008 0.000 1.271 256 Y HN 0.518 nan 8.280 nan 0.000 0.538 257 A N 3.624 126.607 122.820 0.271 0.000 2.515 257 A HA 0.719 5.039 4.320 0.001 0.000 0.298 257 A C -0.967 176.760 177.584 0.238 0.000 1.059 257 A CA -1.115 51.050 52.037 0.214 0.000 0.698 257 A CB 1.302 20.366 19.000 0.106 0.000 1.289 257 A HN 0.798 nan 8.150 nan 0.000 0.404 258 R N 1.091 121.717 120.500 0.210 0.000 2.265 258 R HA 0.397 4.738 4.340 0.001 0.000 0.314 258 R C 0.637 176.979 176.300 0.069 0.000 1.053 258 R CA 0.431 56.610 56.100 0.131 0.000 0.931 258 R CB 0.843 31.201 30.300 0.096 0.000 1.024 258 R HN 0.819 nan 8.270 nan 0.000 0.457 259 T N -1.330 113.254 114.554 0.050 0.000 3.105 259 T HA 0.211 4.562 4.350 0.001 0.000 0.253 259 T C 1.080 175.789 174.700 0.015 0.000 1.047 259 T CA 0.343 62.458 62.100 0.026 0.000 0.944 259 T CB 0.671 69.554 68.868 0.025 0.000 1.016 259 T HN 0.704 nan 8.240 nan 0.000 0.544 260 G N -0.169 108.639 108.800 0.013 0.000 3.812 260 G HA2 0.420 4.381 3.960 0.001 0.000 0.149 260 G HA3 0.420 4.381 3.960 0.001 0.000 0.149 260 G C 0.843 175.740 174.900 -0.006 0.000 1.225 260 G CA -0.103 44.998 45.100 0.003 0.000 0.812 260 G HN 1.202 nan 8.290 nan 0.000 0.753 261 G N 0.156 108.948 108.800 -0.013 0.000 2.204 261 G HA2 -0.141 3.820 3.960 0.001 0.000 0.244 261 G HA3 -0.141 3.820 3.960 0.001 0.000 0.244 261 G C 0.230 175.092 174.900 -0.065 0.000 1.062 261 G CA 0.862 45.941 45.100 -0.036 0.000 0.798 261 G HN 0.919 nan 8.290 nan 0.000 0.496 262 Q N -0.304 119.452 119.800 -0.073 0.000 2.129 262 Q HA 0.503 4.843 4.340 0.001 0.000 0.274 262 Q C 0.713 176.652 176.000 -0.101 0.000 0.854 262 Q CA -0.339 55.422 55.803 -0.071 0.000 1.123 262 Q CB 0.753 29.470 28.738 -0.034 0.000 1.226 262 Q HN 0.454 nan 8.270 nan 0.000 0.454 263 V N 1.438 121.232 119.914 -0.201 0.000 2.584 263 V HA 0.088 4.209 4.120 0.001 0.000 0.303 263 V C 0.486 176.484 176.094 -0.160 0.000 1.035 263 V CA 0.962 63.108 62.300 -0.257 0.000 1.172 263 V CB 0.417 31.823 31.823 -0.695 0.000 0.896 263 V HN 0.551 nan 8.190 nan 0.000 0.486 264 T N 2.676 117.188 114.554 -0.071 0.000 2.565 264 T HA 0.727 5.077 4.350 0.001 0.000 0.253 264 T C -0.260 174.447 174.700 0.012 0.000 0.868 264 T CA -0.073 62.010 62.100 -0.029 0.000 1.213 264 T CB 1.268 70.132 68.868 -0.007 0.000 1.518 264 T HN 0.851 nan 8.240 nan 0.000 0.474 265 A N -0.247 122.595 122.820 0.036 0.000 2.305 265 A HA 0.838 5.159 4.320 0.001 0.000 0.322 265 A C 0.190 177.843 177.584 0.116 0.000 1.187 265 A CA -0.052 52.022 52.037 0.062 0.000 0.825 265 A CB 0.282 19.314 19.000 0.052 0.000 1.164 265 A HN 1.550 nan 8.150 nan 0.000 0.498 266 G N 2.005 110.886 108.800 0.135 0.000 2.158 266 G HA2 0.182 4.143 3.960 0.001 0.000 0.238 266 G HA3 0.182 4.143 3.960 0.001 0.000 0.238 266 G C -1.098 173.827 174.900 0.042 0.000 1.723 266 G CA -1.153 44.095 45.100 0.247 0.000 0.911 266 G HN 0.735 nan 8.290 nan 0.000 0.741 267 N N -0.003 118.474 118.700 -0.370 0.000 2.293 267 N HA 0.177 4.918 4.740 0.001 0.000 0.253 267 N C 0.584 175.878 175.510 -0.360 0.000 1.248 267 N CA 0.533 53.217 53.050 -0.610 0.000 0.845 267 N CB 1.494 39.245 38.487 -1.227 0.000 1.073 267 N HN 0.421 nan 8.380 nan 0.000 0.464 268 V N 1.978 121.803 119.914 -0.148 0.000 3.103 268 V HA 0.514 4.635 4.120 0.001 0.000 0.318 268 V C -0.010 176.047 176.094 -0.062 0.000 1.114 268 V CA -0.718 61.558 62.300 -0.041 0.000 1.020 268 V CB 2.166 34.016 31.823 0.044 0.000 1.085 268 V HN 0.627 nan 8.190 nan 0.000 0.446 269 Q N -0.123 119.656 119.800 -0.036 0.000 2.687 269 Q HA 0.733 5.073 4.340 0.001 0.000 0.295 269 Q C -1.372 174.608 176.000 -0.033 0.000 0.920 269 Q CA -0.515 55.265 55.803 -0.038 0.000 0.766 269 Q CB 2.338 31.064 28.738 -0.020 0.000 1.467 269 Q HN 0.775 nan 8.270 nan 0.000 0.415 270 S N 0.225 115.904 115.700 -0.036 0.000 2.565 270 S HA 0.710 5.181 4.470 0.001 0.000 0.274 270 S C -2.036 172.540 174.600 -0.041 0.000 1.144 270 S CA -0.656 57.525 58.200 -0.033 0.000 0.849 270 S CB 1.012 64.181 63.200 -0.051 0.000 1.103 270 S HN 0.567 nan 8.310 nan 0.000 0.455 271 I N 1.916 122.458 120.570 -0.047 0.000 2.595 271 I HA 0.536 4.707 4.170 0.001 0.000 0.276 271 I C -1.163 174.885 176.117 -0.115 0.000 1.109 271 I CA -0.795 60.468 61.300 -0.063 0.000 1.084 271 I CB 0.859 38.838 38.000 -0.035 0.000 1.206 271 I HN 0.323 nan 8.210 nan 0.000 0.486 272 I N 3.511 123.982 120.570 -0.165 0.000 2.499 272 I HA 0.576 4.747 4.170 0.001 0.000 0.296 272 I C 0.864 176.876 176.117 -0.175 0.000 0.992 272 I CA -0.418 60.716 61.300 -0.277 0.000 1.297 272 I CB 1.676 39.472 38.000 -0.339 0.000 1.410 272 I HN 0.722 nan 8.210 nan 0.000 0.507 273 G N 4.406 113.102 108.800 -0.174 0.000 2.744 273 G HA2 0.467 4.428 3.960 0.001 0.000 0.309 273 G HA3 0.467 4.428 3.960 0.001 0.000 0.309 273 G C -0.497 174.361 174.900 -0.069 0.000 1.328 273 G CA -0.271 44.775 45.100 -0.090 0.000 1.034 273 G HN 0.344 nan 8.290 nan 0.000 0.518 274 V N 3.370 123.271 119.914 -0.023 0.000 2.157 274 V HA 0.081 4.202 4.120 0.001 0.000 0.241 274 V C 0.927 177.073 176.094 0.086 0.000 1.349 274 V CA -0.112 62.216 62.300 0.046 0.000 1.319 274 V CB -0.847 31.067 31.823 0.151 0.000 1.421 274 V HN 0.649 nan 8.190 nan 0.000 0.501 275 T N 4.927 119.384 114.554 -0.162 0.000 2.888 275 T HA 0.316 4.666 4.350 0.001 0.000 0.301 275 T C -0.285 174.248 174.700 -0.278 0.000 1.001 275 T CA 0.500 62.434 62.100 -0.276 0.000 1.147 275 T CB 0.083 68.542 68.868 -0.682 0.000 0.931 275 T HN 0.264 nan 8.240 nan 0.000 0.541 276 F N 1.986 121.767 119.950 -0.281 0.000 2.480 276 F HA 0.546 5.073 4.527 0.001 0.000 0.329 276 F C -0.012 175.664 175.800 -0.207 0.000 1.091 276 F CA -1.145 56.699 58.000 -0.261 0.000 0.972 276 F CB 1.601 40.396 39.000 -0.340 0.000 1.150 276 F HN 0.181 nan 8.300 nan 0.000 0.467 277 V N 4.218 124.081 119.914 -0.086 0.000 2.409 277 V HA 0.369 4.489 4.120 0.001 0.000 0.291 277 V C -0.796 175.288 176.094 -0.017 0.000 1.020 277 V CA -1.049 61.277 62.300 0.043 0.000 0.848 277 V CB 0.875 32.752 31.823 0.091 0.000 0.990 277 V HN 0.519 nan 8.190 nan 0.000 0.430 278 Y N 2.408 122.770 120.300 0.103 0.000 2.458 278 Y HA 0.616 5.167 4.550 0.001 0.000 0.322 278 Y C 0.480 176.421 175.900 0.067 0.000 1.259 278 Y CA -0.445 57.709 58.100 0.091 0.000 1.302 278 Y CB 1.026 39.532 38.460 0.077 0.000 1.314 278 Y HN 0.600 nan 8.280 nan 0.000 0.509 279 Q N 0.000 119.938 119.800 0.231 0.000 2.315 279 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 279 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 279 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481