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 1yxm_1_B DATA FIRST_RESID 8 DATA SEQUENCE RSYLAPGLLQ GQVAIVTGGA TGIGKAIVKE LLELGSNVVI ASRKLERLKS DATA SEQUENCE AADELQANLP PTKQARVIPI QCNIRNEEEV NNLVKSTLDT FGKINFLVNN DATA SEQUENCE GGGQFLSPAE HISSKGWHAV LETNLTGTFY MCKAVYSSWM KEHGGSIVNI DATA SEQUENCE IVPTKAGFPL AVHSGAARAG VYNLTKSLAL EWACSGIRIN CVAPGVIYSQ DATA SEQUENCE TAXXXXXXXX QSFFEGSFQK IPAKRIGVPE EVSSVVCFLL SPAASFITGQ DATA SEQUENCE SVDVDGGRSL YTHSYEVPDH DNWPKGAGDL SVVKKMKETF K 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.138 176.300 -0.269 0.000 0.893 8 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 8 R CB 0.000 30.210 30.300 -0.149 0.000 0.687 9 S N 0.519 116.111 115.700 -0.180 0.000 2.563 9 S HA 0.195 4.665 4.470 0.001 0.000 0.284 9 S C 0.765 175.257 174.600 -0.180 0.000 1.331 9 S CA 0.343 58.441 58.200 -0.170 0.000 1.047 9 S CB 0.149 63.319 63.200 -0.050 0.000 0.859 9 S HN 0.609 nan 8.310 nan 0.000 0.514 10 Y N 3.118 123.429 120.300 0.019 0.000 2.490 10 Y HA 0.284 4.834 4.550 0.001 0.000 0.281 10 Y C 0.596 176.516 175.900 0.035 0.000 1.174 10 Y CA -0.400 57.711 58.100 0.019 0.000 1.295 10 Y CB 0.087 38.553 38.460 0.009 0.000 1.062 10 Y HN 0.362 nan 8.280 nan 0.000 0.522 11 L N -0.386 120.934 121.223 0.161 0.000 2.358 11 L HA 0.624 4.964 4.340 0.001 0.000 0.268 11 L C 0.429 177.348 176.870 0.083 0.000 1.032 11 L CA -1.415 53.504 54.840 0.132 0.000 0.805 11 L CB 0.754 42.885 42.059 0.120 0.000 1.253 11 L HN -0.088 nan 8.230 nan 0.000 0.452 12 A N 1.611 124.475 122.820 0.073 0.000 2.488 12 A HA 0.391 4.711 4.320 0.001 0.000 0.249 12 A C -2.270 175.335 177.584 0.035 0.000 1.083 12 A CA -0.952 51.116 52.037 0.051 0.000 0.768 12 A CB -0.701 18.328 19.000 0.048 0.000 1.017 12 A HN 0.402 nan 8.150 nan 0.000 0.496 13 P HA 0.215 nan 4.420 nan 0.000 0.265 13 P C 1.086 178.398 177.300 0.020 0.000 1.187 13 P CA 1.819 64.930 63.100 0.018 0.000 0.766 13 P CB 0.542 32.251 31.700 0.014 0.000 0.820 14 G N 1.947 110.758 108.800 0.018 0.000 2.168 14 G HA2 -0.335 3.625 3.960 0.001 0.000 0.263 14 G HA3 -0.335 3.625 3.960 0.001 0.000 0.263 14 G C 0.773 175.689 174.900 0.027 0.000 0.977 14 G CA 0.316 45.428 45.100 0.020 0.000 0.659 14 G HN 0.571 nan 8.290 nan 0.000 0.533 15 L N -0.228 121.012 121.223 0.028 0.000 2.089 15 L HA 0.075 4.416 4.340 0.001 0.000 0.213 15 L C 1.956 178.854 176.870 0.048 0.000 1.079 15 L CA 2.472 57.330 54.840 0.031 0.000 0.758 15 L CB -0.125 41.947 42.059 0.022 0.000 0.891 15 L HN 0.466 nan 8.230 nan 0.000 0.433 16 L N -0.769 120.489 121.223 0.058 0.000 3.218 16 L HA 0.297 4.637 4.340 0.001 0.000 0.279 16 L C 0.276 177.196 176.870 0.084 0.000 1.287 16 L CA -0.355 54.556 54.840 0.118 0.000 1.024 16 L CB -0.003 42.144 42.059 0.147 0.000 1.409 16 L HN 0.171 nan 8.230 nan 0.000 0.580 17 Q N 0.881 120.710 119.800 0.047 0.000 2.274 17 Q HA 0.241 4.581 4.340 0.001 0.000 0.280 17 Q C 1.311 177.317 176.000 0.009 0.000 1.047 17 Q CA 1.266 57.082 55.803 0.022 0.000 0.907 17 Q CB 0.676 29.425 28.738 0.018 0.000 1.171 17 Q HN 0.510 nan 8.270 nan 0.000 0.381 18 G N 2.292 111.083 108.800 -0.014 0.000 2.176 18 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 18 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 18 G C 0.112 174.961 174.900 -0.085 0.000 0.979 18 G CA -0.038 45.038 45.100 -0.039 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.530 19 Q N -0.482 119.270 119.800 -0.080 0.000 2.316 19 Q HA 0.660 5.001 4.340 0.001 0.000 0.215 19 Q C 0.090 175.937 176.000 -0.254 0.000 1.020 19 Q CA -0.236 55.464 55.803 -0.170 0.000 0.970 19 Q CB 1.821 30.511 28.738 -0.081 0.000 1.187 19 Q HN 0.444 nan 8.270 nan 0.000 0.546 20 V N 0.143 119.838 119.914 -0.365 0.000 2.569 20 V HA 0.649 4.770 4.120 0.001 0.000 0.301 20 V C -0.845 175.096 176.094 -0.255 0.000 1.044 20 V CA -0.846 61.215 62.300 -0.397 0.000 0.874 20 V CB 1.620 33.179 31.823 -0.441 0.000 1.002 20 V HN 0.813 nan 8.190 nan 0.000 0.424 21 A N 5.591 128.354 122.820 -0.096 0.000 2.355 21 A HA 0.939 5.259 4.320 0.001 0.000 0.324 21 A C -0.787 176.813 177.584 0.026 0.000 1.117 21 A CA -0.631 51.450 52.037 0.074 0.000 0.785 21 A CB 1.059 20.190 19.000 0.219 0.000 1.254 21 A HN 0.774 nan 8.150 nan 0.000 0.453 22 I N 1.790 122.399 120.570 0.065 0.000 2.336 22 I HA 0.397 4.568 4.170 0.001 0.000 0.292 22 I C -0.837 175.325 176.117 0.075 0.000 0.991 22 I CA -0.696 60.643 61.300 0.065 0.000 1.227 22 I CB 1.831 39.870 38.000 0.065 0.000 1.366 22 I HN 0.260 nan 8.210 nan 0.000 0.466 23 V N 4.833 124.783 119.914 0.061 0.000 2.349 23 V HA 0.224 4.344 4.120 0.001 0.000 0.284 23 V C 0.396 176.520 176.094 0.049 0.000 1.014 23 V CA -0.688 61.645 62.300 0.055 0.000 0.826 23 V CB 1.445 33.294 31.823 0.043 0.000 1.009 23 V HN 0.873 nan 8.190 nan 0.000 0.431 24 T N 1.004 115.589 114.554 0.052 0.000 2.898 24 T HA 0.474 4.824 4.350 0.001 0.000 0.301 24 T C 1.171 175.893 174.700 0.036 0.000 1.049 24 T CA 0.432 62.560 62.100 0.046 0.000 1.095 24 T CB 1.290 70.189 68.868 0.051 0.000 0.976 24 T HN 1.860 nan 8.240 nan 0.000 0.539 25 G N 1.151 109.969 108.800 0.031 0.000 2.390 25 G HA2 -0.150 3.810 3.960 0.001 0.000 0.299 25 G HA3 -0.150 3.810 3.960 0.001 0.000 0.299 25 G C 0.862 175.775 174.900 0.022 0.000 1.002 25 G CA 0.200 45.314 45.100 0.024 0.000 0.979 25 G HN 1.467 nan 8.290 nan 0.000 0.513 26 G N -1.031 107.784 108.800 0.024 0.000 2.813 26 G HA2 0.384 4.345 3.960 0.001 0.000 0.209 26 G HA3 0.384 4.345 3.960 0.001 0.000 0.209 26 G C 1.537 176.447 174.900 0.016 0.000 1.150 26 G CA 1.359 46.473 45.100 0.022 0.000 0.785 26 G HN 1.329 nan 8.290 nan 0.000 0.535 27 A N 0.005 122.833 122.820 0.013 0.000 2.081 27 A HA 0.404 4.725 4.320 0.001 0.000 0.214 27 A C 1.513 179.098 177.584 0.001 0.000 1.158 27 A CA 1.505 53.547 52.037 0.009 0.000 0.724 27 A CB -0.038 18.967 19.000 0.009 0.000 0.826 27 A HN 0.510 nan 8.150 nan 0.000 0.463 28 T N -5.774 108.779 114.554 -0.003 0.000 2.865 28 T HA 0.583 4.934 4.350 0.001 0.000 0.294 28 T C 0.844 175.534 174.700 -0.018 0.000 1.119 28 T CA 0.302 62.393 62.100 -0.015 0.000 1.007 28 T CB 1.160 70.014 68.868 -0.023 0.000 1.225 28 T HN 1.815 nan 8.240 nan 0.000 0.515 29 G N 1.297 110.075 108.800 -0.036 0.000 2.651 29 G HA2 -0.304 3.657 3.960 0.001 0.000 0.315 29 G HA3 -0.304 3.657 3.960 0.001 0.000 0.315 29 G C 0.920 175.814 174.900 -0.010 0.000 1.258 29 G CA 0.638 45.714 45.100 -0.040 0.000 1.002 29 G HN 1.052 nan 8.290 nan 0.000 0.551 30 I N 1.861 122.432 120.570 0.002 0.000 2.226 30 I HA -0.059 4.112 4.170 0.001 0.000 0.245 30 I C 3.146 179.273 176.117 0.017 0.000 1.100 30 I CA 1.794 63.105 61.300 0.018 0.000 1.374 30 I CB -0.804 37.212 38.000 0.027 0.000 1.057 30 I HN 0.627 nan 8.210 nan 0.000 0.413 31 G N 0.872 109.681 108.800 0.014 0.000 2.476 31 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 31 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 31 G C 1.712 176.620 174.900 0.014 0.000 1.164 31 G CA 1.054 46.164 45.100 0.016 0.000 0.768 31 G HN 0.335 nan 8.290 nan 0.000 0.560 32 K N 0.615 121.020 120.400 0.009 0.000 2.148 32 K HA 0.131 4.451 4.320 0.001 0.000 0.204 32 K C 2.738 179.343 176.600 0.009 0.000 1.050 32 K CA 1.099 57.391 56.287 0.008 0.000 0.942 32 K CB -0.265 32.236 32.500 0.003 0.000 0.724 32 K HN 0.219 nan 8.250 nan 0.000 0.446 33 A N 1.256 124.083 122.820 0.011 0.000 1.930 33 A HA -0.087 4.233 4.320 0.001 0.000 0.217 33 A C 2.010 179.601 177.584 0.012 0.000 1.175 33 A CA 1.118 53.163 52.037 0.013 0.000 0.627 33 A CB -0.408 18.605 19.000 0.022 0.000 0.815 33 A HN 0.316 nan 8.150 nan 0.000 0.443 34 I N -0.547 120.031 120.570 0.013 0.000 2.202 34 I HA -0.198 3.972 4.170 0.001 0.000 0.242 34 I C 2.359 178.479 176.117 0.005 0.000 1.091 34 I CA 1.059 62.365 61.300 0.009 0.000 1.368 34 I CB -0.354 37.653 38.000 0.012 0.000 1.058 34 I HN 0.147 nan 8.210 nan 0.000 0.410 35 V N 1.243 121.162 119.914 0.010 0.000 2.282 35 V HA -0.369 3.752 4.120 0.001 0.000 0.249 35 V C 2.544 178.641 176.094 0.005 0.000 1.057 35 V CA 2.294 64.600 62.300 0.010 0.000 1.032 35 V CB -0.823 31.009 31.823 0.014 0.000 0.645 35 V HN 0.452 nan 8.190 nan 0.000 0.447 36 K N 0.167 120.569 120.400 0.004 0.000 2.044 36 K HA -0.300 4.020 4.320 0.001 0.000 0.210 36 K C 2.222 178.819 176.600 -0.005 0.000 1.049 36 K CA 2.369 58.655 56.287 -0.000 0.000 0.927 36 K CB -0.207 32.293 32.500 -0.001 0.000 0.713 36 K HN 0.586 nan 8.250 nan 0.000 0.443 37 E N 0.354 120.550 120.200 -0.006 0.000 2.107 37 E HA -0.129 4.222 4.350 0.001 0.000 0.191 37 E C 2.099 178.691 176.600 -0.012 0.000 0.982 37 E CA 0.675 57.068 56.400 -0.011 0.000 0.809 37 E CB 0.013 29.709 29.700 -0.006 0.000 0.756 37 E HN 0.334 nan 8.360 nan 0.000 0.459 38 L N 0.436 121.652 121.223 -0.013 0.000 2.017 38 L HA -0.221 4.119 4.340 0.001 0.000 0.208 38 L C 2.520 179.389 176.870 -0.002 0.000 1.073 38 L CA 0.994 55.827 54.840 -0.013 0.000 0.745 38 L CB -0.397 41.660 42.059 -0.004 0.000 0.894 38 L HN 0.272 nan 8.230 nan 0.000 0.432 39 L N -0.408 120.813 121.223 -0.003 0.000 2.017 39 L HA -0.259 4.081 4.340 0.001 0.000 0.208 39 L C 2.624 179.493 176.870 -0.003 0.000 1.073 39 L CA 1.458 56.296 54.840 -0.004 0.000 0.745 39 L CB -0.503 41.556 42.059 -0.001 0.000 0.894 39 L HN 0.324 nan 8.230 nan 0.000 0.432 40 E N 0.468 120.665 120.200 -0.005 0.000 2.097 40 E HA -0.252 4.098 4.350 0.001 0.000 0.196 40 E C 2.096 178.694 176.600 -0.003 0.000 1.000 40 E CA 1.284 57.679 56.400 -0.007 0.000 0.804 40 E CB -0.059 29.631 29.700 -0.016 0.000 0.740 40 E HN 0.468 nan 8.360 nan 0.000 0.454 41 L N -1.171 120.052 121.223 0.000 0.000 2.599 41 L HA 0.167 4.508 4.340 0.001 0.000 0.230 41 L C 1.412 178.292 176.870 0.016 0.000 1.141 41 L CA 0.487 55.331 54.840 0.008 0.000 0.877 41 L CB 0.386 42.448 42.059 0.004 0.000 1.009 41 L HN 0.478 nan 8.230 nan 0.000 0.447 42 G N -0.815 107.992 108.800 0.011 0.000 2.184 42 G HA2 -0.235 3.725 3.960 0.001 0.000 0.206 42 G HA3 -0.235 3.725 3.960 0.001 0.000 0.206 42 G C 0.293 175.196 174.900 0.004 0.000 0.995 42 G CA 0.132 45.237 45.100 0.009 0.000 0.651 42 G HN 0.234 nan 8.290 nan 0.000 0.511 43 S N 0.867 116.576 115.700 0.015 0.000 2.537 43 S HA 0.522 4.992 4.470 0.001 0.000 0.275 43 S C 0.710 175.263 174.600 -0.078 0.000 1.272 43 S CA -0.582 57.622 58.200 0.005 0.000 1.050 43 S CB 0.319 63.584 63.200 0.109 0.000 0.961 43 S HN 0.360 nan 8.310 nan 0.000 0.496 44 N N 2.263 120.837 118.700 -0.210 0.000 2.453 44 N HA 0.226 4.967 4.740 0.001 0.000 0.253 44 N C -0.956 174.361 175.510 -0.322 0.000 1.252 44 N CA 0.057 52.881 53.050 -0.377 0.000 0.917 44 N CB 1.017 38.934 38.487 -0.951 0.000 1.117 44 N HN 0.347 nan 8.380 nan 0.000 0.442 45 V N 1.476 121.267 119.914 -0.206 0.000 2.668 45 V HA 0.207 4.327 4.120 0.001 0.000 0.304 45 V C -0.093 176.018 176.094 0.029 0.000 1.071 45 V CA -0.910 61.347 62.300 -0.071 0.000 0.894 45 V CB 2.097 33.915 31.823 -0.009 0.000 1.008 45 V HN 0.284 nan 8.190 nan 0.000 0.425 46 V N 6.111 126.063 119.914 0.064 0.000 2.364 46 V HA 0.428 4.549 4.120 0.001 0.000 0.272 46 V C 0.162 176.296 176.094 0.068 0.000 1.036 46 V CA -0.328 62.038 62.300 0.110 0.000 0.880 46 V CB 1.283 33.184 31.823 0.131 0.000 0.991 46 V HN 0.778 nan 8.190 nan 0.000 0.460 47 I N 2.872 123.478 120.570 0.060 0.000 2.365 47 I HA 0.903 5.073 4.170 0.001 0.000 0.291 47 I C 0.042 176.185 176.117 0.042 0.000 1.004 47 I CA -0.247 61.080 61.300 0.046 0.000 1.311 47 I CB 1.423 39.445 38.000 0.036 0.000 1.401 47 I HN 0.557 nan 8.210 nan 0.000 0.491 48 A N 4.919 127.763 122.820 0.041 0.000 2.393 48 A HA 0.869 5.190 4.320 0.001 0.000 0.306 48 A C -0.333 177.271 177.584 0.034 0.000 1.050 48 A CA -0.023 52.037 52.037 0.038 0.000 0.724 48 A CB 1.598 20.623 19.000 0.043 0.000 1.248 48 A HN 1.105 nan 8.150 nan 0.000 0.424 49 S N 1.625 117.343 115.700 0.030 0.000 2.683 49 S HA 0.464 4.935 4.470 0.001 0.000 0.269 49 S C 0.355 174.970 174.600 0.026 0.000 1.165 49 S CA -0.565 57.652 58.200 0.028 0.000 0.840 49 S CB 0.557 63.770 63.200 0.023 0.000 1.169 49 S HN 0.639 nan 8.310 nan 0.000 0.490 50 R N 0.365 120.880 120.500 0.025 0.000 2.090 50 R HA 0.123 4.463 4.340 0.001 0.000 0.228 50 R C 0.187 176.498 176.300 0.019 0.000 1.110 50 R CA 0.864 56.978 56.100 0.023 0.000 0.973 50 R CB -0.253 30.062 30.300 0.024 0.000 0.869 50 R HN 0.433 nan 8.270 nan 0.000 0.440 51 K N 1.869 122.279 120.400 0.016 0.000 2.183 51 K HA 0.053 4.373 4.320 0.001 0.000 0.272 51 K C 0.825 177.432 176.600 0.012 0.000 1.113 51 K CA -0.179 56.116 56.287 0.013 0.000 0.949 51 K CB 0.733 33.239 32.500 0.010 0.000 1.365 51 K HN 0.077 nan 8.250 nan 0.000 0.420 52 L N 3.552 124.782 121.223 0.011 0.000 2.042 52 L HA -0.173 4.167 4.340 0.001 0.000 0.210 52 L C 2.629 179.505 176.870 0.009 0.000 1.076 52 L CA 2.799 57.645 54.840 0.010 0.000 0.749 52 L CB -0.856 41.208 42.059 0.009 0.000 0.893 52 L HN 0.780 nan 8.230 nan 0.000 0.432 53 E N -0.592 119.612 120.200 0.007 0.000 2.038 53 E HA -0.267 4.084 4.350 0.001 0.000 0.195 53 E C 2.344 178.948 176.600 0.006 0.000 1.000 53 E CA 1.986 58.389 56.400 0.006 0.000 0.803 53 E CB -1.016 28.687 29.700 0.005 0.000 0.750 53 E HN 0.476 nan 8.360 nan 0.000 0.448 54 R N -0.132 120.372 120.500 0.006 0.000 2.091 54 R HA 0.049 4.389 4.340 0.001 0.000 0.238 54 R C 2.779 179.084 176.300 0.008 0.000 1.136 54 R CA 1.216 57.320 56.100 0.005 0.000 0.959 54 R CB -1.261 29.041 30.300 0.004 0.000 0.856 54 R HN 0.619 nan 8.270 nan 0.000 0.437 55 L N 0.542 121.771 121.223 0.010 0.000 1.989 55 L HA -0.228 4.113 4.340 0.001 0.000 0.211 55 L C 2.702 179.581 176.870 0.013 0.000 1.071 55 L CA 1.865 56.713 54.840 0.014 0.000 0.749 55 L CB -0.526 41.542 42.059 0.016 0.000 0.890 55 L HN 0.310 nan 8.230 nan 0.000 0.431 56 K N -0.600 119.806 120.400 0.011 0.000 2.026 56 K HA -0.148 4.172 4.320 0.001 0.000 0.208 56 K C 2.293 178.899 176.600 0.009 0.000 1.048 56 K CA 1.641 57.934 56.287 0.010 0.000 0.929 56 K CB -0.201 32.303 32.500 0.007 0.000 0.713 56 K HN 0.152 nan 8.250 nan 0.000 0.439 57 S N 0.792 116.497 115.700 0.008 0.000 2.370 57 S HA -0.187 4.283 4.470 0.001 0.000 0.226 57 S C 2.092 176.697 174.600 0.008 0.000 1.033 57 S CA 1.379 59.583 58.200 0.007 0.000 1.011 57 S CB -0.247 62.956 63.200 0.005 0.000 0.852 57 S HN 0.457 nan 8.310 nan 0.000 0.457 58 A N 1.482 124.307 122.820 0.009 0.000 1.877 58 A HA 0.080 4.401 4.320 0.001 0.000 0.216 58 A C 2.375 179.967 177.584 0.013 0.000 1.186 58 A CA 1.821 53.863 52.037 0.009 0.000 0.620 58 A CB -1.214 17.792 19.000 0.010 0.000 0.822 58 A HN 0.530 nan 8.150 nan 0.000 0.443 59 A N -0.056 122.774 122.820 0.016 0.000 1.883 59 A HA -0.222 4.099 4.320 0.001 0.000 0.217 59 A C 1.824 179.419 177.584 0.017 0.000 1.186 59 A CA 2.023 54.072 52.037 0.020 0.000 0.624 59 A CB -0.675 18.340 19.000 0.025 0.000 0.822 59 A HN 0.473 nan 8.150 nan 0.000 0.444 60 D N -0.774 119.634 120.400 0.013 0.000 2.097 60 D HA -0.161 4.479 4.640 0.001 0.000 0.195 60 D C 1.935 178.241 176.300 0.010 0.000 0.989 60 D CA 1.498 55.504 54.000 0.011 0.000 0.827 60 D CB -0.377 40.428 40.800 0.008 0.000 0.966 60 D HN 0.714 nan 8.370 nan 0.000 0.456 61 E N 0.282 120.487 120.200 0.009 0.000 2.051 61 E HA -0.158 4.192 4.350 0.001 0.000 0.192 61 E C 2.375 178.980 176.600 0.008 0.000 0.991 61 E CA 0.629 57.034 56.400 0.007 0.000 0.799 61 E CB -0.102 29.601 29.700 0.006 0.000 0.748 61 E HN 0.203 nan 8.360 nan 0.000 0.449 62 L N 0.695 121.924 121.223 0.009 0.000 2.046 62 L HA -0.224 4.117 4.340 0.001 0.000 0.208 62 L C 2.880 179.756 176.870 0.010 0.000 1.077 62 L CA 1.014 55.860 54.840 0.009 0.000 0.747 62 L CB -0.390 41.675 42.059 0.011 0.000 0.896 62 L HN 0.174 nan 8.230 nan 0.000 0.432 63 Q N -0.202 119.606 119.800 0.013 0.000 2.050 63 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 63 Q C 2.440 178.446 176.000 0.010 0.000 0.980 63 Q CA 1.781 57.592 55.803 0.014 0.000 0.840 63 Q CB -0.427 28.321 28.738 0.017 0.000 0.898 63 Q HN 0.530 nan 8.270 nan 0.000 0.424 64 A N 1.251 124.076 122.820 0.008 0.000 2.070 64 A HA -0.160 4.160 4.320 0.001 0.000 0.220 64 A C 1.569 179.156 177.584 0.004 0.000 1.159 64 A CA 1.331 53.372 52.037 0.006 0.000 0.656 64 A CB -0.316 18.688 19.000 0.006 0.000 0.800 64 A HN 0.279 nan 8.150 nan 0.000 0.453 65 N N -0.656 118.047 118.700 0.004 0.000 2.461 65 N HA 0.187 4.927 4.740 0.001 0.000 0.188 65 N C -0.117 175.393 175.510 0.000 0.000 1.134 65 N CA 0.385 53.435 53.050 0.002 0.000 0.878 65 N CB -0.024 38.464 38.487 0.001 0.000 0.972 65 N HN 0.451 nan 8.380 nan 0.000 0.456 66 L N 1.120 122.345 121.223 0.002 0.000 2.334 66 L HA 0.497 4.838 4.340 0.001 0.000 0.273 66 L C -2.013 174.859 176.870 0.003 0.000 1.013 66 L CA -1.994 52.847 54.840 0.002 0.000 0.816 66 L CB 1.731 43.792 42.059 0.004 0.000 1.278 66 L HN -0.120 nan 8.230 nan 0.000 0.431 67 P HA 0.123 nan 4.420 nan 0.000 0.270 67 P C -2.299 175.004 177.300 0.005 0.000 1.223 67 P CA -1.207 61.895 63.100 0.003 0.000 0.785 67 P CB -0.022 31.679 31.700 0.002 0.000 0.923 68 P HA -0.050 nan 4.420 nan 0.000 0.245 68 P C 0.986 178.290 177.300 0.007 0.000 1.212 68 P CA 0.853 63.957 63.100 0.007 0.000 0.774 68 P CB -0.462 31.241 31.700 0.006 0.000 0.999 69 T N -3.613 110.944 114.554 0.006 0.000 3.055 69 T HA 0.008 4.358 4.350 0.001 0.000 0.265 69 T C 0.962 175.666 174.700 0.008 0.000 1.111 69 T CA 0.104 62.208 62.100 0.007 0.000 1.118 69 T CB -0.385 68.486 68.868 0.005 0.000 0.909 69 T HN -0.049 nan 8.240 nan 0.000 0.501 70 K N 2.076 122.481 120.400 0.009 0.000 2.451 70 K HA 0.053 4.373 4.320 0.001 0.000 0.280 70 K C 1.350 177.959 176.600 0.014 0.000 1.020 70 K CA 0.161 56.453 56.287 0.010 0.000 1.008 70 K CB 0.443 32.949 32.500 0.009 0.000 0.917 70 K HN 0.235 nan 8.250 nan 0.000 0.478 71 Q N 2.110 121.918 119.800 0.014 0.000 2.302 71 Q HA 0.076 4.416 4.340 0.001 0.000 0.202 71 Q C 0.144 176.160 176.000 0.026 0.000 0.936 71 Q CA 0.453 56.268 55.803 0.020 0.000 0.886 71 Q CB 0.286 29.033 28.738 0.016 0.000 0.986 71 Q HN 0.667 nan 8.270 nan 0.000 0.487 72 A N 2.033 124.861 122.820 0.013 0.000 2.440 72 A HA 0.273 4.594 4.320 0.001 0.000 0.251 72 A C -0.016 177.584 177.584 0.028 0.000 1.089 72 A CA -0.071 51.967 52.037 0.001 0.000 0.779 72 A CB 0.350 19.341 19.000 -0.016 0.000 1.022 72 A HN 0.031 nan 8.150 nan 0.000 0.492 73 R N 1.020 121.551 120.500 0.052 0.000 2.670 73 R HA 0.548 4.888 4.340 0.001 0.000 0.289 73 R C -1.202 175.159 176.300 0.102 0.000 0.965 73 R CA -0.736 55.430 56.100 0.110 0.000 0.899 73 R CB 1.712 32.143 30.300 0.219 0.000 1.173 73 R HN 0.551 nan 8.270 nan 0.000 0.456 74 V N 4.794 124.762 119.914 0.090 0.000 2.459 74 V HA 0.640 4.760 4.120 0.001 0.000 0.295 74 V C -0.379 175.777 176.094 0.104 0.000 1.029 74 V CA -0.743 61.608 62.300 0.084 0.000 0.874 74 V CB 1.289 33.139 31.823 0.044 0.000 0.985 74 V HN 0.705 nan 8.190 nan 0.000 0.438 75 I N 5.581 126.228 120.570 0.129 0.000 2.545 75 I HA 0.784 4.954 4.170 0.001 0.000 0.292 75 I C -2.878 173.280 176.117 0.069 0.000 1.040 75 I CA -2.486 58.869 61.300 0.093 0.000 1.068 75 I CB 2.627 40.680 38.000 0.089 0.000 1.251 75 I HN 0.404 nan 8.210 nan 0.000 0.424 76 P HA 0.518 nan 4.420 nan 0.000 0.288 76 P C -0.971 176.344 177.300 0.025 0.000 1.267 76 P CA -0.245 62.875 63.100 0.033 0.000 0.815 76 P CB 1.700 33.413 31.700 0.023 0.000 0.989 77 I N 1.664 122.251 120.570 0.028 0.000 2.512 77 I HA 0.246 4.416 4.170 0.001 0.000 0.287 77 I C 0.305 176.435 176.117 0.022 0.000 1.069 77 I CA -0.820 60.493 61.300 0.020 0.000 1.056 77 I CB 2.410 40.422 38.000 0.021 0.000 1.229 77 I HN 0.282 nan 8.210 nan 0.000 0.429 78 Q N 4.794 124.604 119.800 0.017 0.000 2.332 78 Q HA 0.355 4.695 4.340 0.001 0.000 0.263 78 Q C -1.162 174.852 176.000 0.023 0.000 0.979 78 Q CA 0.228 56.043 55.803 0.019 0.000 0.885 78 Q CB 1.462 30.209 28.738 0.015 0.000 1.218 78 Q HN 0.771 nan 8.270 nan 0.000 0.405 79 C N 4.358 123.675 119.300 0.028 0.000 3.046 79 C HA 0.372 4.832 4.460 0.001 0.000 0.388 79 C C -1.520 173.495 174.990 0.042 0.000 1.041 79 C CA -0.862 58.177 59.018 0.035 0.000 1.241 79 C CB 1.382 29.145 27.740 0.039 0.000 1.638 79 C HN 1.007 nan 8.230 nan 0.000 0.539 80 N N 4.008 122.737 118.700 0.048 0.000 2.501 80 N HA 0.372 5.112 4.740 0.001 0.000 0.245 80 N C 0.896 176.457 175.510 0.084 0.000 0.974 80 N CA -0.741 52.344 53.050 0.059 0.000 0.941 80 N CB 0.680 39.201 38.487 0.057 0.000 1.122 80 N HN 0.737 nan 8.380 nan 0.000 0.507 81 I N 0.622 121.246 120.570 0.090 0.000 3.083 81 I HA -0.007 4.164 4.170 0.001 0.000 0.273 81 I C 1.288 177.530 176.117 0.208 0.000 1.297 81 I CA 0.502 61.882 61.300 0.134 0.000 1.452 81 I CB 0.023 38.084 38.000 0.101 0.000 1.078 81 I HN 0.302 nan 8.210 nan 0.000 0.484 82 R N 1.430 122.025 120.500 0.159 0.000 2.189 82 R HA 0.030 4.370 4.340 0.001 0.000 0.223 82 R C 0.787 177.270 176.300 0.305 0.000 1.092 82 R CA 0.489 56.709 56.100 0.199 0.000 0.989 82 R CB -0.375 29.999 30.300 0.122 0.000 0.876 82 R HN 0.426 nan 8.270 nan 0.000 0.457 83 N N 1.333 120.154 118.700 0.202 0.000 2.457 83 N HA -0.014 4.726 4.740 0.001 0.000 0.250 83 N C 0.123 175.641 175.510 0.014 0.000 0.982 83 N CA 0.095 53.213 53.050 0.113 0.000 0.941 83 N CB 1.375 39.903 38.487 0.068 0.000 1.120 83 N HN 0.090 nan 8.380 nan 0.000 0.505 84 E N 2.196 122.292 120.200 -0.173 0.000 2.097 84 E HA -0.259 4.092 4.350 0.001 0.000 0.196 84 E C 1.062 177.546 176.600 -0.194 0.000 1.000 84 E CA 1.388 57.523 56.400 -0.442 0.000 0.804 84 E CB 0.249 29.594 29.700 -0.591 0.000 0.740 84 E HN 0.729 nan 8.360 nan 0.000 0.454 85 E N 0.289 120.426 120.200 -0.105 0.000 2.106 85 E HA -0.215 4.135 4.350 0.001 0.000 0.192 85 E C 1.772 178.353 176.600 -0.032 0.000 0.984 85 E CA 1.040 57.406 56.400 -0.058 0.000 0.806 85 E CB 0.108 29.789 29.700 -0.032 0.000 0.750 85 E HN 0.295 nan 8.360 nan 0.000 0.458 86 E N -0.070 120.121 120.200 -0.014 0.000 2.106 86 E HA -0.143 4.207 4.350 0.001 0.000 0.192 86 E C 2.212 178.817 176.600 0.008 0.000 0.984 86 E CA 1.080 57.483 56.400 0.005 0.000 0.806 86 E CB 0.153 29.867 29.700 0.023 0.000 0.750 86 E HN 0.148 nan 8.360 nan 0.000 0.458 87 V N 2.384 122.302 119.914 0.007 0.000 2.295 87 V HA -0.277 3.843 4.120 0.001 0.000 0.246 87 V C 1.851 177.947 176.094 0.003 0.000 1.049 87 V CA 1.780 64.092 62.300 0.020 0.000 1.024 87 V CB -0.531 31.312 31.823 0.034 0.000 0.648 87 V HN 0.275 nan 8.190 nan 0.000 0.447 88 N N 0.846 119.530 118.700 -0.026 0.000 2.149 88 N HA -0.145 4.595 4.740 0.001 0.000 0.188 88 N C 1.608 177.112 175.510 -0.009 0.000 1.019 88 N CA 1.429 54.467 53.050 -0.020 0.000 0.857 88 N CB -0.611 37.853 38.487 -0.037 0.000 0.997 88 N HN 0.492 nan 8.380 nan 0.000 0.426 89 N N 0.922 119.617 118.700 -0.009 0.000 2.244 89 N HA -0.083 4.657 4.740 0.001 0.000 0.183 89 N C 1.794 177.303 175.510 -0.003 0.000 1.016 89 N CA 0.253 53.299 53.050 -0.007 0.000 0.866 89 N CB -0.425 38.058 38.487 -0.007 0.000 0.980 89 N HN 0.206 nan 8.380 nan 0.000 0.430 90 L N 0.779 122.006 121.223 0.007 0.000 2.017 90 L HA -0.053 4.287 4.340 0.001 0.000 0.208 90 L C 1.907 178.785 176.870 0.013 0.000 1.073 90 L CA 1.380 56.229 54.840 0.015 0.000 0.745 90 L CB -0.598 41.479 42.059 0.029 0.000 0.894 90 L HN -0.112 nan 8.230 nan 0.000 0.432 91 V N -0.225 119.698 119.914 0.015 0.000 2.358 91 V HA -0.225 3.895 4.120 0.001 0.000 0.246 91 V C 2.671 178.761 176.094 -0.005 0.000 1.047 91 V CA 1.852 64.160 62.300 0.014 0.000 1.035 91 V CB -0.673 31.167 31.823 0.028 0.000 0.658 91 V HN 0.460 nan 8.190 nan 0.000 0.452 92 K N 0.900 121.296 120.400 -0.007 0.000 2.057 92 K HA -0.128 4.193 4.320 0.001 0.000 0.207 92 K C 2.285 178.863 176.600 -0.037 0.000 1.049 92 K CA 2.012 58.289 56.287 -0.018 0.000 0.931 92 K CB -0.657 31.835 32.500 -0.013 0.000 0.714 92 K HN 0.416 nan 8.250 nan 0.000 0.440 93 S N -0.284 115.396 115.700 -0.033 0.000 2.382 93 S HA -0.110 4.361 4.470 0.001 0.000 0.228 93 S C 1.851 176.410 174.600 -0.068 0.000 1.027 93 S CA 1.696 59.865 58.200 -0.051 0.000 0.991 93 S CB -0.528 62.649 63.200 -0.038 0.000 0.823 93 S HN 0.479 nan 8.310 nan 0.000 0.469 94 T N 2.762 117.298 114.554 -0.029 0.000 2.746 94 T HA 0.035 4.386 4.350 0.001 0.000 0.267 94 T C 1.721 176.394 174.700 -0.045 0.000 1.039 94 T CA 0.965 63.072 62.100 0.013 0.000 1.142 94 T CB -0.370 68.524 68.868 0.044 0.000 0.866 94 T HN 0.250 nan 8.240 nan 0.000 0.444 95 L N 0.685 121.845 121.223 -0.104 0.000 2.156 95 L HA -0.058 4.283 4.340 0.001 0.000 0.208 95 L C 2.401 179.173 176.870 -0.163 0.000 1.095 95 L CA 0.903 55.631 54.840 -0.188 0.000 0.770 95 L CB -0.437 41.514 42.059 -0.180 0.000 0.914 95 L HN 0.135 nan 8.230 nan 0.000 0.439 96 D N -0.639 119.685 120.400 -0.127 0.000 2.117 96 D HA -0.141 4.499 4.640 0.001 0.000 0.197 96 D C 2.155 178.345 176.300 -0.183 0.000 0.987 96 D CA 1.590 55.514 54.000 -0.127 0.000 0.829 96 D CB -0.109 40.629 40.800 -0.102 0.000 0.961 96 D HN 0.230 nan 8.370 nan 0.000 0.460 97 T N -0.330 114.064 114.554 -0.266 0.000 2.809 97 T HA -0.033 4.317 4.350 0.001 0.000 0.260 97 T C 1.389 175.741 174.700 -0.580 0.000 1.039 97 T CA 0.748 62.557 62.100 -0.484 0.000 1.141 97 T CB -0.090 68.346 68.868 -0.721 0.000 0.869 97 T HN 0.068 nan 8.240 nan 0.000 0.437 98 F N -0.097 119.763 119.950 -0.150 0.000 2.727 98 F HA 0.437 4.964 4.527 0.001 0.000 0.302 98 F C 2.007 177.663 175.800 -0.240 0.000 1.107 98 F CA -0.045 57.850 58.000 -0.175 0.000 1.277 98 F CB -0.052 38.840 39.000 -0.180 0.000 1.079 98 F HN 0.296 nan 8.300 nan 0.000 0.594 99 G N 1.012 109.716 108.800 -0.159 0.000 2.199 99 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 99 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 99 G C 0.304 174.780 174.900 -0.706 0.000 0.982 99 G CA 0.525 45.445 45.100 -0.301 0.000 0.632 99 G HN 0.527 nan 8.290 nan 0.000 0.529 100 K N -1.149 118.782 120.400 -0.781 0.000 2.607 100 K HA 0.756 5.077 4.320 0.001 0.000 0.287 100 K C -1.492 174.580 176.600 -0.881 0.000 0.996 100 K CA -1.265 54.214 56.287 -1.346 0.000 0.876 100 K CB 1.343 33.401 32.500 -0.736 0.000 1.496 100 K HN 0.289 nan 8.250 nan 0.000 0.415 101 I N 2.043 122.043 120.570 -0.949 0.000 2.468 101 I HA 0.216 4.386 4.170 0.001 0.000 0.285 101 I C -0.315 175.682 176.117 -0.199 0.000 1.039 101 I CA -0.748 60.325 61.300 -0.378 0.000 1.074 101 I CB 1.846 39.734 38.000 -0.188 0.000 1.228 101 I HN 0.723 nan 8.210 nan 0.000 0.436 102 N N 4.555 123.040 118.700 -0.358 0.000 2.387 102 N HA 0.229 4.969 4.740 0.001 0.000 0.176 102 N C -0.616 174.634 175.510 -0.433 0.000 1.022 102 N CA 0.712 53.442 53.050 -0.534 0.000 0.883 102 N CB 0.323 38.138 38.487 -1.121 0.000 1.019 102 N HN 0.334 nan 8.380 nan 0.000 0.435 103 F N 0.457 120.425 119.950 0.030 0.000 2.540 103 F HA 0.515 5.042 4.527 0.000 0.000 0.317 103 F C -0.768 175.059 175.800 0.044 0.000 1.104 103 F CA -1.383 56.639 58.000 0.037 0.000 0.913 103 F CB 1.845 40.851 39.000 0.011 0.000 1.170 103 F HN -0.199 nan 8.300 nan 0.000 0.450 104 L N 3.803 125.183 121.223 0.260 0.000 2.365 104 L HA 0.773 5.114 4.340 0.001 0.000 0.273 104 L C -1.399 175.561 176.870 0.150 0.000 1.000 104 L CA -0.682 54.267 54.840 0.182 0.000 0.819 104 L CB 1.978 44.137 42.059 0.167 0.000 1.284 104 L HN 0.398 nan 8.230 nan 0.000 0.418 105 V N 4.963 124.944 119.914 0.112 0.000 2.350 105 V HA 0.459 4.579 4.120 0.001 0.000 0.285 105 V C -0.376 175.762 176.094 0.072 0.000 1.014 105 V CA -0.719 61.629 62.300 0.080 0.000 0.831 105 V CB 1.186 33.042 31.823 0.056 0.000 1.000 105 V HN 0.721 nan 8.190 nan 0.000 0.433 106 N N 4.205 122.948 118.700 0.071 0.000 2.482 106 N HA 0.165 4.905 4.740 0.001 0.000 0.242 106 N C 0.436 175.972 175.510 0.044 0.000 1.100 106 N CA 0.076 53.163 53.050 0.061 0.000 0.946 106 N CB 0.946 39.473 38.487 0.066 0.000 1.227 106 N HN 0.715 nan 8.380 nan 0.000 0.508 107 N N 0.592 119.314 118.700 0.038 0.000 2.143 107 N HA 0.071 4.812 4.740 0.001 0.000 0.222 107 N C 0.316 175.839 175.510 0.022 0.000 1.264 107 N CA -0.342 52.725 53.050 0.028 0.000 0.897 107 N CB 0.560 39.065 38.487 0.029 0.000 1.092 107 N HN 0.408 nan 8.380 nan 0.000 0.516 108 G N -0.452 108.363 108.800 0.024 0.000 2.406 108 G HA2 0.492 4.452 3.960 0.001 0.000 0.251 108 G HA3 0.492 4.452 3.960 0.001 0.000 0.251 108 G C 0.209 175.110 174.900 0.002 0.000 1.271 108 G CA 0.343 45.454 45.100 0.018 0.000 0.859 108 G HN 0.467 nan 8.290 nan 0.000 0.540 109 G N -0.312 108.484 108.800 -0.005 0.000 2.528 109 G HA2 0.523 4.483 3.960 0.001 0.000 0.681 109 G HA3 0.523 4.483 3.960 0.001 0.000 0.681 109 G C -0.037 174.846 174.900 -0.028 0.000 1.340 109 G CA -0.073 45.010 45.100 -0.028 0.000 0.855 109 G HN 1.615 nan 8.290 nan 0.000 0.649 110 G N -0.450 108.324 108.800 -0.043 0.000 3.247 110 G HA2 1.052 5.013 3.960 0.001 0.000 0.226 110 G HA3 1.052 5.013 3.960 0.001 0.000 0.226 110 G C -0.470 174.368 174.900 -0.104 0.000 1.220 110 G CA 0.559 45.638 45.100 -0.036 0.000 0.875 110 G HN 1.739 nan 8.290 nan 0.000 0.606 111 Q N -1.461 118.290 119.800 -0.082 0.000 2.594 111 Q HA 0.578 4.918 4.340 0.001 0.000 0.278 111 Q C -1.810 174.152 176.000 -0.064 0.000 0.961 111 Q CA -1.013 54.649 55.803 -0.236 0.000 0.844 111 Q CB 1.828 30.427 28.738 -0.231 0.000 1.475 111 Q HN 0.939 nan 8.270 nan 0.000 0.389 112 F N -0.738 119.137 119.950 -0.125 0.000 2.613 112 F HA 0.742 5.270 4.527 0.001 0.000 0.314 112 F C -1.595 174.205 175.800 0.001 0.000 1.075 112 F CA -1.450 56.529 58.000 -0.035 0.000 0.945 112 F CB 1.346 40.355 39.000 0.015 0.000 1.310 112 F HN 0.454 nan 8.300 nan 0.000 0.467 113 L N 2.476 123.792 121.223 0.156 0.000 2.292 113 L HA 0.613 4.953 4.340 0.001 0.000 0.284 113 L C -0.058 176.909 176.870 0.161 0.000 1.065 113 L CA -0.467 54.394 54.840 0.035 0.000 0.806 113 L CB 1.411 43.466 42.059 -0.005 0.000 1.175 113 L HN 0.877 nan 8.230 nan 0.000 0.431 114 S N 4.253 119.972 115.700 0.032 0.000 2.543 114 S HA 0.518 4.989 4.470 0.001 0.000 0.273 114 S C -2.760 171.825 174.600 -0.025 0.000 1.152 114 S CA -1.032 57.219 58.200 0.086 0.000 0.910 114 S CB 2.170 65.500 63.200 0.216 0.000 1.105 114 S HN 0.220 nan 8.310 nan 0.000 0.465 115 P HA 0.166 nan 4.420 nan 0.000 0.266 115 P C 0.529 177.743 177.300 -0.144 0.000 1.193 115 P CA 0.147 63.199 63.100 -0.080 0.000 0.770 115 P CB 0.384 32.010 31.700 -0.124 0.000 0.836 116 A N 3.082 125.807 122.820 -0.159 0.000 1.908 116 A HA -0.247 4.074 4.320 0.001 0.000 0.218 116 A C 2.106 179.587 177.584 -0.172 0.000 1.181 116 A CA 1.813 53.757 52.037 -0.156 0.000 0.627 116 A CB -1.271 17.656 19.000 -0.122 0.000 0.818 116 A HN 0.665 nan 8.150 nan 0.000 0.445 117 E N -1.092 118.955 120.200 -0.255 0.000 2.219 117 E HA -0.241 4.109 4.350 0.001 0.000 0.198 117 E C 0.836 177.306 176.600 -0.217 0.000 0.998 117 E CA 1.248 57.470 56.400 -0.296 0.000 0.818 117 E CB -0.078 29.364 29.700 -0.430 0.000 0.741 117 E HN 0.774 nan 8.360 nan 0.000 0.477 118 H N -1.014 118.047 119.070 -0.015 0.000 2.594 118 H HA 0.246 4.802 4.556 0.001 0.000 0.279 118 H C -0.056 175.297 175.328 0.042 0.000 1.042 118 H CA -0.145 55.910 56.048 0.011 0.000 1.177 118 H CB 0.003 29.777 29.762 0.021 0.000 1.524 118 H HN 0.098 nan 8.280 nan 0.000 0.537 119 I N 2.644 123.275 120.570 0.101 0.000 2.396 119 I HA -0.005 4.165 4.170 0.001 0.000 0.289 119 I C 0.876 177.077 176.117 0.141 0.000 1.056 119 I CA -0.196 61.187 61.300 0.138 0.000 1.365 119 I CB 0.718 38.722 38.000 0.006 0.000 1.407 119 I HN 0.110 nan 8.210 nan 0.000 0.509 120 S N 3.663 119.477 115.700 0.189 0.000 2.655 120 S HA 0.220 4.690 4.470 0.001 0.000 0.265 120 S C 1.155 175.862 174.600 0.179 0.000 1.240 120 S CA -0.653 57.631 58.200 0.140 0.000 0.986 120 S CB 1.550 64.822 63.200 0.120 0.000 0.985 120 S HN 0.593 nan 8.310 nan 0.000 0.562 121 S N 0.831 116.605 115.700 0.123 0.000 2.359 121 S HA -0.140 4.330 4.470 0.001 0.000 0.223 121 S C 2.203 176.951 174.600 0.247 0.000 1.039 121 S CA 1.626 59.921 58.200 0.157 0.000 1.042 121 S CB -0.532 62.715 63.200 0.080 0.000 0.915 121 S HN 0.689 nan 8.310 nan 0.000 0.439 122 K N 0.285 120.796 120.400 0.185 0.000 2.063 122 K HA -0.039 4.281 4.320 0.001 0.000 0.208 122 K C 2.339 179.103 176.600 0.273 0.000 1.048 122 K CA 1.046 57.450 56.287 0.196 0.000 0.928 122 K CB -1.417 31.155 32.500 0.120 0.000 0.713 122 K HN 0.614 nan 8.250 nan 0.000 0.442 123 G N -0.373 108.617 108.800 0.317 0.000 2.402 123 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 123 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 123 G C 1.320 176.544 174.900 0.539 0.000 1.162 123 G CA 0.685 46.075 45.100 0.483 0.000 0.777 123 G HN 0.561 nan 8.290 nan 0.000 0.539 124 W N 1.058 122.529 121.300 0.285 0.000 2.332 124 W HA -0.217 4.443 4.660 0.000 0.000 0.321 124 W C 2.142 178.759 176.519 0.162 0.000 1.219 124 W CA 1.788 59.258 57.345 0.208 0.000 1.277 124 W CB -0.675 28.861 29.460 0.126 0.000 1.161 124 W HN 0.446 nan 8.180 nan 0.000 0.476 125 H N 0.429 119.658 119.070 0.265 0.000 2.387 125 H HA -0.092 4.464 4.556 0.000 0.000 0.299 125 H C 2.370 177.711 175.328 0.021 0.000 1.090 125 H CA 2.930 59.052 56.048 0.123 0.000 1.332 125 H CB -0.403 29.466 29.762 0.177 0.000 1.386 125 H HN 0.099 nan 8.280 nan 0.000 0.516 126 A N -0.293 122.602 122.820 0.126 0.000 1.877 126 A HA -0.145 4.175 4.320 0.001 0.000 0.216 126 A C 2.632 180.162 177.584 -0.090 0.000 1.186 126 A CA 1.857 53.925 52.037 0.050 0.000 0.620 126 A CB -0.902 18.178 19.000 0.134 0.000 0.822 126 A HN 0.319 nan 8.150 nan 0.000 0.443 127 V N 0.164 119.987 119.914 -0.150 0.000 2.323 127 V HA -0.200 3.921 4.120 0.001 0.000 0.244 127 V C 2.568 178.427 176.094 -0.391 0.000 1.041 127 V CA 1.663 63.765 62.300 -0.330 0.000 1.025 127 V CB -0.725 30.708 31.823 -0.649 0.000 0.656 127 V HN 0.533 nan 8.190 nan 0.000 0.451 128 L N -0.376 120.541 121.223 -0.510 0.000 2.017 128 L HA -0.148 4.192 4.340 0.001 0.000 0.208 128 L C 2.798 179.432 176.870 -0.393 0.000 1.073 128 L CA 1.601 56.133 54.840 -0.514 0.000 0.745 128 L CB -0.756 40.919 42.059 -0.640 0.000 0.894 128 L HN 0.363 nan 8.230 nan 0.000 0.432 129 E N -0.247 119.685 120.200 -0.446 0.000 2.072 129 E HA -0.138 4.212 4.350 0.001 0.000 0.191 129 E C 2.125 178.594 176.600 -0.218 0.000 0.985 129 E CA 1.638 57.816 56.400 -0.370 0.000 0.801 129 E CB -0.279 29.166 29.700 -0.425 0.000 0.750 129 E HN 0.479 nan 8.360 nan 0.000 0.452 130 T N 1.858 116.309 114.554 -0.172 0.000 2.732 130 T HA -0.049 4.301 4.350 0.001 0.000 0.261 130 T C 1.642 176.279 174.700 -0.106 0.000 1.040 130 T CA 0.996 63.035 62.100 -0.102 0.000 1.145 130 T CB -0.101 68.725 68.868 -0.070 0.000 0.866 130 T HN 0.100 nan 8.240 nan 0.000 0.427 131 N N 0.772 119.386 118.700 -0.142 0.000 2.207 131 N HA 0.045 4.785 4.740 0.001 0.000 0.182 131 N C 1.718 177.164 175.510 -0.106 0.000 1.020 131 N CA 0.743 53.724 53.050 -0.117 0.000 0.858 131 N CB -0.137 38.264 38.487 -0.145 0.000 0.991 131 N HN 0.205 nan 8.380 nan 0.000 0.427 132 L N 0.702 121.836 121.223 -0.149 0.000 2.265 132 L HA 0.177 4.517 4.340 0.001 0.000 0.195 132 L C 2.007 178.802 176.870 -0.124 0.000 1.083 132 L CA 1.572 56.337 54.840 -0.125 0.000 0.798 132 L CB -1.097 40.867 42.059 -0.158 0.000 0.989 132 L HN -0.091 nan 8.230 nan 0.000 0.472 133 T N 0.024 114.456 114.554 -0.204 0.000 2.788 133 T HA -0.083 4.268 4.350 0.001 0.000 0.268 133 T C 1.680 176.151 174.700 -0.380 0.000 1.044 133 T CA 1.263 63.180 62.100 -0.305 0.000 1.139 133 T CB -0.900 67.733 68.868 -0.392 0.000 0.867 133 T HN 0.574 nan 8.240 nan 0.000 0.454 134 G N 1.184 109.850 108.800 -0.223 0.000 2.418 134 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 134 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 134 G C 1.719 176.630 174.900 0.018 0.000 1.158 134 G CA 1.438 46.495 45.100 -0.072 0.000 0.771 134 G HN 0.443 nan 8.290 nan 0.000 0.545 135 T N 0.881 115.443 114.554 0.014 0.000 2.708 135 T HA -0.146 4.204 4.350 0.001 0.000 0.266 135 T C 1.924 176.693 174.700 0.116 0.000 1.037 135 T CA 1.255 63.393 62.100 0.063 0.000 1.146 135 T CB -0.335 68.560 68.868 0.045 0.000 0.865 135 T HN 0.251 nan 8.240 nan 0.000 0.435 136 F N 1.373 121.297 119.950 -0.043 0.000 2.065 136 F HA -0.212 4.316 4.527 0.001 0.000 0.298 136 F C 2.062 177.956 175.800 0.156 0.000 1.112 136 F CA 1.200 59.202 58.000 0.003 0.000 1.212 136 F CB -0.719 38.234 39.000 -0.078 0.000 0.975 136 F HN 0.117 nan 8.300 nan 0.000 0.476 137 Y N 0.035 120.293 120.300 -0.071 0.000 2.128 137 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 137 Y C 2.625 178.460 175.900 -0.108 0.000 1.154 137 Y CA 1.384 59.376 58.100 -0.179 0.000 1.149 137 Y CB -1.217 37.237 38.460 -0.010 0.000 0.976 137 Y HN 0.124 nan 8.280 nan 0.000 0.505 138 M N -1.298 118.398 119.600 0.160 0.000 2.086 138 M HA -0.235 4.246 4.480 0.001 0.000 0.261 138 M C 2.427 178.806 176.300 0.131 0.000 1.067 138 M CA 1.239 56.614 55.300 0.124 0.000 1.116 138 M CB -1.614 31.057 32.600 0.119 0.000 1.348 138 M HN 0.310 nan 8.290 nan 0.000 0.407 139 C N 0.274 119.666 119.300 0.154 0.000 2.413 139 C HA -0.183 4.278 4.460 0.001 0.000 0.276 139 C C 2.843 178.030 174.990 0.328 0.000 1.236 139 C CA 1.145 60.333 59.018 0.282 0.000 1.735 139 C CB -1.034 26.880 27.740 0.290 0.000 2.031 139 C HN 0.566 nan 8.230 nan 0.000 0.474 140 K N 1.054 121.538 120.400 0.139 0.000 2.097 140 K HA -0.103 4.217 4.320 0.001 0.000 0.205 140 K C 2.104 178.759 176.600 0.092 0.000 1.050 140 K CA 1.512 57.856 56.287 0.094 0.000 0.938 140 K CB -0.272 32.075 32.500 -0.256 0.000 0.718 140 K HN 0.408 nan 8.250 nan 0.000 0.442 141 A N 1.033 123.886 122.820 0.055 0.000 1.873 141 A HA -0.114 4.206 4.320 0.001 0.000 0.215 141 A C 2.258 179.889 177.584 0.078 0.000 1.186 141 A CA 1.773 53.840 52.037 0.051 0.000 0.616 141 A CB -0.872 18.148 19.000 0.034 0.000 0.823 141 A HN 0.303 nan 8.150 nan 0.000 0.442 142 V N -3.035 116.944 119.914 0.109 0.000 2.515 142 V HA -0.230 3.890 4.120 0.001 0.000 0.250 142 V C 2.265 178.421 176.094 0.103 0.000 1.058 142 V CA 2.073 64.445 62.300 0.122 0.000 1.064 142 V CB -1.331 30.577 31.823 0.143 0.000 0.675 142 V HN 0.533 nan 8.190 nan 0.000 0.461 143 Y N 2.286 122.516 120.300 -0.115 0.000 2.089 143 Y HA -0.178 4.373 4.550 0.001 0.000 0.282 143 Y C 2.847 178.605 175.900 -0.237 0.000 1.139 143 Y CA 2.343 60.223 58.100 -0.365 0.000 1.123 143 Y CB -0.585 37.349 38.460 -0.877 0.000 0.980 143 Y HN 0.277 nan 8.280 nan 0.000 0.493 144 S N -0.493 115.178 115.700 -0.048 0.000 2.382 144 S HA -0.176 4.295 4.470 0.001 0.000 0.228 144 S C 2.056 176.603 174.600 -0.089 0.000 1.027 144 S CA 1.452 59.593 58.200 -0.098 0.000 0.991 144 S CB -0.436 62.781 63.200 0.029 0.000 0.823 144 S HN 0.497 nan 8.310 nan 0.000 0.469 145 S N -1.058 114.646 115.700 0.006 0.000 2.461 145 S HA 0.062 4.532 4.470 0.001 0.000 0.228 145 S C 1.069 175.810 174.600 0.235 0.000 1.005 145 S CA 0.469 58.725 58.200 0.093 0.000 0.942 145 S CB 0.043 63.307 63.200 0.106 0.000 0.776 145 S HN 0.761 nan 8.310 nan 0.000 0.514 146 W N -0.656 120.590 121.300 -0.090 0.000 5.233 146 W HA 0.219 4.880 4.660 0.001 0.000 0.164 146 W C 1.125 177.638 176.519 -0.010 0.000 1.120 146 W CA -0.078 57.260 57.345 -0.012 0.000 1.836 146 W CB -0.245 29.184 29.460 -0.051 0.000 0.544 146 W HN 0.108 nan 8.180 nan 0.000 1.083 147 M N 1.424 121.014 119.600 -0.017 0.000 2.254 147 M HA -0.134 4.346 4.480 0.001 0.000 0.265 147 M C 1.975 178.060 176.300 -0.358 0.000 1.066 147 M CA 1.526 56.766 55.300 -0.100 0.000 1.123 147 M CB -0.584 32.040 32.600 0.041 0.000 1.388 147 M HN -0.101 nan 8.290 nan 0.000 0.425 148 K N 1.306 121.264 120.400 -0.737 0.000 2.074 148 K HA -0.228 4.092 4.320 0.001 0.000 0.209 148 K C 1.915 178.169 176.600 -0.576 0.000 1.048 148 K CA 2.240 57.920 56.287 -1.012 0.000 0.926 148 K CB 0.037 31.628 32.500 -1.514 0.000 0.713 148 K HN 0.408 nan 8.250 nan 0.000 0.444 149 E N -0.389 119.460 120.200 -0.585 0.000 2.340 149 E HA -0.050 4.300 4.350 0.001 0.000 0.194 149 E C 1.130 177.256 176.600 -0.792 0.000 0.996 149 E CA 0.926 56.925 56.400 -0.669 0.000 0.869 149 E CB -0.354 28.865 29.700 -0.802 0.000 0.835 149 E HN 0.677 nan 8.360 nan 0.000 0.493 150 H N -1.745 117.001 119.070 -0.541 0.000 2.893 150 H HA 0.489 5.045 4.556 0.001 0.000 0.270 150 H C 1.132 176.333 175.328 -0.212 0.000 1.095 150 H CA 0.259 56.033 56.048 -0.456 0.000 1.186 150 H CB 1.534 30.808 29.762 -0.813 0.000 1.562 150 H HN 0.646 nan 8.280 nan 0.000 0.536 151 G N -0.302 108.453 108.800 -0.075 0.000 2.760 151 G HA2 0.236 4.196 3.960 0.001 0.000 0.246 151 G HA3 0.236 4.196 3.960 0.001 0.000 0.246 151 G C 0.071 175.023 174.900 0.086 0.000 1.359 151 G CA -0.340 44.771 45.100 0.019 0.000 0.861 151 G HN 0.920 nan 8.290 nan 0.000 0.541 152 G N -2.065 106.808 108.800 0.121 0.000 2.320 152 G HA2 0.716 4.676 3.960 0.001 0.000 0.297 152 G HA3 0.716 4.676 3.960 0.001 0.000 0.297 152 G C -0.780 174.244 174.900 0.206 0.000 1.344 152 G CA 0.774 45.965 45.100 0.152 0.000 0.851 152 G HN 2.169 nan 8.290 nan 0.000 0.567 153 S N -0.973 114.894 115.700 0.279 0.000 2.538 153 S HA 0.806 5.277 4.470 0.001 0.000 0.288 153 S C -0.820 173.949 174.600 0.282 0.000 1.108 153 S CA -0.687 57.685 58.200 0.287 0.000 0.971 153 S CB 0.925 64.307 63.200 0.304 0.000 1.041 153 S HN 0.661 nan 8.310 nan 0.000 0.483 154 I N 3.776 124.474 120.570 0.213 0.000 2.498 154 I HA 0.546 4.716 4.170 0.001 0.000 0.290 154 I C -1.039 175.158 176.117 0.133 0.000 1.032 154 I CA -0.960 60.453 61.300 0.188 0.000 1.073 154 I CB 2.190 40.317 38.000 0.212 0.000 1.251 154 I HN 0.298 nan 8.210 nan 0.000 0.426 155 V N 5.406 125.384 119.914 0.107 0.000 2.588 155 V HA 0.420 4.541 4.120 0.001 0.000 0.304 155 V C -0.488 175.649 176.094 0.072 0.000 1.042 155 V CA -0.793 61.553 62.300 0.077 0.000 0.877 155 V CB 2.022 33.875 31.823 0.050 0.000 0.996 155 V HN 0.644 nan 8.190 nan 0.000 0.425 156 N N 4.499 123.239 118.700 0.065 0.000 2.421 156 N HA 0.491 5.231 4.740 0.001 0.000 0.285 156 N C -0.877 174.655 175.510 0.035 0.000 1.027 156 N CA -0.566 52.517 53.050 0.055 0.000 0.918 156 N CB 2.217 40.740 38.487 0.060 0.000 1.152 156 N HN 0.398 nan 8.380 nan 0.000 0.485 157 I N 4.104 124.691 120.570 0.029 0.000 2.301 157 I HA 0.315 4.486 4.170 0.001 0.000 0.292 157 I C 1.024 177.147 176.117 0.010 0.000 1.046 157 I CA -0.406 60.904 61.300 0.017 0.000 1.282 157 I CB -0.360 37.653 38.000 0.021 0.000 1.409 157 I HN 0.494 nan 8.210 nan 0.000 0.484 158 I N 5.835 126.403 120.570 -0.004 0.000 3.941 158 I HA 0.867 5.037 4.170 0.001 0.000 0.253 158 I C -0.225 175.884 176.117 -0.014 0.000 1.212 158 I CA -0.894 60.401 61.300 -0.008 0.000 1.245 158 I CB 1.756 39.746 38.000 -0.017 0.000 1.413 158 I HN 0.237 nan 8.210 nan 0.000 0.491 159 V N -3.192 116.710 119.914 -0.020 0.000 3.001 159 V HA 0.681 4.801 4.120 0.001 0.000 0.314 159 V C -2.884 173.155 176.094 -0.092 0.000 1.099 159 V CA -2.412 59.858 62.300 -0.051 0.000 0.989 159 V CB 0.913 32.713 31.823 -0.039 0.000 1.040 159 V HN 0.591 nan 8.190 nan 0.000 0.434 160 P HA 0.248 nan 4.420 nan 0.000 0.267 160 P C 0.598 177.830 177.300 -0.114 0.000 1.209 160 P CA 0.384 63.408 63.100 -0.128 0.000 0.763 160 P CB 0.666 32.292 31.700 -0.122 0.000 0.816 161 T N -1.077 113.433 114.554 -0.073 0.000 3.010 161 T HA 0.115 4.465 4.350 0.001 0.000 0.257 161 T C 1.809 176.515 174.700 0.010 0.000 1.020 161 T CA 0.285 62.378 62.100 -0.011 0.000 0.938 161 T CB -0.504 68.387 68.868 0.038 0.000 1.049 161 T HN 0.225 nan 8.240 nan 0.000 0.522 162 K N 1.955 122.351 120.400 -0.008 0.000 2.074 162 K HA 0.283 4.603 4.320 0.001 0.000 0.209 162 K C 2.196 178.806 176.600 0.017 0.000 1.048 162 K CA 1.687 57.982 56.287 0.013 0.000 0.926 162 K CB -1.328 31.172 32.500 -0.000 0.000 0.713 162 K HN 0.746 nan 8.250 nan 0.000 0.444 163 A N -0.326 122.495 122.820 0.002 0.000 2.507 163 A HA 0.549 4.869 4.320 0.001 0.000 0.270 163 A C 1.345 178.947 177.584 0.029 0.000 1.318 163 A CA 0.773 52.817 52.037 0.011 0.000 0.924 163 A CB -1.042 17.957 19.000 -0.003 0.000 1.061 163 A HN 1.758 nan 8.150 nan 0.000 0.516 164 G N -1.025 107.803 108.800 0.046 0.000 2.741 164 G HA2 -0.056 3.904 3.960 0.001 0.000 0.222 164 G HA3 -0.056 3.904 3.960 0.001 0.000 0.222 164 G C -0.489 174.498 174.900 0.145 0.000 1.364 164 G CA 0.005 45.163 45.100 0.096 0.000 0.866 164 G HN 1.024 nan 8.290 nan 0.000 0.555 165 F N 2.257 122.218 119.950 0.018 0.000 2.766 165 F HA 0.455 4.983 4.527 0.000 0.000 0.355 165 F C -2.076 173.734 175.800 0.016 0.000 1.434 165 F CA -2.352 55.657 58.000 0.016 0.000 1.139 165 F CB 1.018 40.024 39.000 0.010 0.000 1.816 165 F HN 0.344 nan 8.300 nan 0.000 0.600 166 P HA 0.138 nan 4.420 nan 0.000 0.266 166 P C 0.819 178.225 177.300 0.176 0.000 1.195 166 P CA 0.436 63.637 63.100 0.168 0.000 0.768 166 P CB 1.093 32.864 31.700 0.118 0.000 0.838 167 L N -0.686 120.559 121.223 0.036 0.000 5.051 167 L HA -0.287 4.053 4.340 0.001 0.000 0.432 167 L C 0.565 177.309 176.870 -0.211 0.000 1.055 167 L CA 1.242 56.061 54.840 -0.034 0.000 1.095 167 L CB -2.248 39.840 42.059 0.049 0.000 1.957 167 L HN 0.592 nan 8.230 nan 0.000 0.727 168 A N -0.720 121.854 122.820 -0.410 0.000 3.448 168 A HA 0.539 4.859 4.320 0.001 0.000 0.232 168 A C 0.496 177.824 177.584 -0.426 0.000 1.018 168 A CA 0.375 51.998 52.037 -0.689 0.000 0.996 168 A CB 0.747 18.797 19.000 -1.584 0.000 1.283 168 A HN 0.028 nan 8.150 nan 0.000 0.586 169 V N 1.300 121.096 119.914 -0.197 0.000 2.380 169 V HA -0.281 3.839 4.120 0.001 0.000 0.251 169 V C 2.518 178.675 176.094 0.105 0.000 1.063 169 V CA 3.203 65.510 62.300 0.011 0.000 1.055 169 V CB -0.691 31.170 31.823 0.063 0.000 0.657 169 V HN 0.952 nan 8.190 nan 0.000 0.455 170 H N -0.719 118.257 119.070 -0.157 0.000 2.357 170 H HA -0.037 4.519 4.556 0.000 0.000 0.301 170 H C 2.481 177.520 175.328 -0.482 0.000 1.082 170 H CA 1.906 57.658 56.048 -0.492 0.000 1.342 170 H CB -1.331 28.133 29.762 -0.497 0.000 1.389 170 H HN 0.458 nan 8.280 nan 0.000 0.511 171 S N 0.344 115.870 115.700 -0.291 0.000 2.357 171 S HA -0.025 4.446 4.470 0.001 0.000 0.221 171 S C 2.466 177.026 174.600 -0.065 0.000 1.031 171 S CA 1.042 59.032 58.200 -0.349 0.000 0.982 171 S CB -0.982 61.932 63.200 -0.476 0.000 0.853 171 S HN 0.709 nan 8.310 nan 0.000 0.458 172 G N 0.954 109.789 108.800 0.058 0.000 2.446 172 G HA2 -0.089 3.872 3.960 0.001 0.000 0.217 172 G HA3 -0.089 3.872 3.960 0.001 0.000 0.217 172 G C 1.690 176.636 174.900 0.075 0.000 1.168 172 G CA 1.024 46.248 45.100 0.206 0.000 0.771 172 G HN 0.684 nan 8.290 nan 0.000 0.551 173 A N 1.137 123.969 122.820 0.020 0.000 1.902 173 A HA 0.247 4.567 4.320 0.001 0.000 0.217 173 A C 2.835 180.379 177.584 -0.065 0.000 1.181 173 A CA 2.386 54.425 52.037 0.004 0.000 0.623 173 A CB -0.846 18.174 19.000 0.033 0.000 0.818 173 A HN 0.829 nan 8.150 nan 0.000 0.443 174 A N -0.516 122.208 122.820 -0.161 0.000 1.877 174 A HA -0.141 4.179 4.320 0.001 0.000 0.216 174 A C 2.191 179.725 177.584 -0.082 0.000 1.186 174 A CA 1.946 53.879 52.037 -0.174 0.000 0.620 174 A CB -0.389 18.456 19.000 -0.259 0.000 0.822 174 A HN 0.395 nan 8.150 nan 0.000 0.443 175 R N -0.222 120.255 120.500 -0.039 0.000 2.090 175 R HA 0.118 4.459 4.340 0.001 0.000 0.228 175 R C 2.315 178.647 176.300 0.053 0.000 1.110 175 R CA 1.312 57.416 56.100 0.008 0.000 0.973 175 R CB -0.944 29.374 30.300 0.030 0.000 0.869 175 R HN 0.498 nan 8.270 nan 0.000 0.440 176 A N -0.089 122.769 122.820 0.062 0.000 1.933 176 A HA -0.052 4.268 4.320 0.001 0.000 0.218 176 A C 2.326 179.949 177.584 0.066 0.000 1.175 176 A CA 1.738 53.835 52.037 0.099 0.000 0.628 176 A CB -1.168 17.883 19.000 0.085 0.000 0.814 176 A HN 0.415 nan 8.150 nan 0.000 0.444 177 G N -0.641 108.167 108.800 0.013 0.000 2.422 177 G HA2 -0.096 3.864 3.960 0.001 0.000 0.218 177 G HA3 -0.096 3.864 3.960 0.001 0.000 0.218 177 G C 1.493 176.384 174.900 -0.015 0.000 1.146 177 G CA 1.193 46.279 45.100 -0.023 0.000 0.769 177 G HN 0.312 nan 8.290 nan 0.000 0.547 178 V N -0.119 119.801 119.914 0.011 0.000 2.358 178 V HA -0.170 3.950 4.120 0.001 0.000 0.246 178 V C 2.297 178.447 176.094 0.093 0.000 1.047 178 V CA 1.602 63.921 62.300 0.031 0.000 1.035 178 V CB -0.652 31.187 31.823 0.028 0.000 0.658 178 V HN 0.466 nan 8.190 nan 0.000 0.452 179 Y N 1.761 122.043 120.300 -0.030 0.000 2.165 179 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 179 Y C 2.360 178.237 175.900 -0.038 0.000 1.155 179 Y CA 1.973 60.056 58.100 -0.027 0.000 1.164 179 Y CB -0.730 37.719 38.460 -0.018 0.000 0.978 179 Y HN 0.394 nan 8.280 nan 0.000 0.513 180 N N 0.061 118.695 118.700 -0.110 0.000 2.142 180 N HA -0.184 4.556 4.740 0.001 0.000 0.186 180 N C 2.042 177.453 175.510 -0.166 0.000 1.023 180 N CA 1.178 54.099 53.050 -0.216 0.000 0.852 180 N CB -0.435 37.964 38.487 -0.147 0.000 0.998 180 N HN 0.510 nan 8.380 nan 0.000 0.424 181 L N 0.090 121.248 121.223 -0.108 0.000 2.081 181 L HA -0.203 4.138 4.340 0.001 0.000 0.212 181 L C 1.758 178.549 176.870 -0.132 0.000 1.080 181 L CA 1.456 56.226 54.840 -0.116 0.000 0.754 181 L CB -0.754 41.264 42.059 -0.067 0.000 0.893 181 L HN 0.217 nan 8.230 nan 0.000 0.433 182 T N -0.058 114.453 114.554 -0.071 0.000 2.684 182 T HA -0.226 4.125 4.350 0.001 0.000 0.267 182 T C 1.832 176.476 174.700 -0.094 0.000 1.036 182 T CA 1.982 64.059 62.100 -0.038 0.000 1.148 182 T CB -0.126 68.800 68.868 0.096 0.000 0.863 182 T HN 0.390 nan 8.240 nan 0.000 0.436 183 K N 0.855 121.162 120.400 -0.154 0.000 2.057 183 K HA -0.012 4.308 4.320 0.001 0.000 0.207 183 K C 2.810 179.312 176.600 -0.163 0.000 1.049 183 K CA 1.372 57.557 56.287 -0.170 0.000 0.931 183 K CB -0.172 32.176 32.500 -0.253 0.000 0.714 183 K HN 0.136 nan 8.250 nan 0.000 0.440 184 S N 1.374 116.962 115.700 -0.187 0.000 2.368 184 S HA -0.071 4.400 4.470 0.001 0.000 0.225 184 S C 1.916 176.353 174.600 -0.271 0.000 1.030 184 S CA 1.087 59.167 58.200 -0.199 0.000 0.999 184 S CB -0.180 62.902 63.200 -0.197 0.000 0.844 184 S HN 0.185 nan 8.310 nan 0.000 0.459 185 L N 0.996 122.002 121.223 -0.362 0.000 2.179 185 L HA 0.025 4.366 4.340 0.001 0.000 0.208 185 L C 2.764 179.445 176.870 -0.315 0.000 1.096 185 L CA 0.749 55.224 54.840 -0.608 0.000 0.779 185 L CB -0.742 40.793 42.059 -0.873 0.000 0.922 185 L HN 0.295 nan 8.230 nan 0.000 0.443 186 A N 0.719 123.448 122.820 -0.151 0.000 1.927 186 A HA -0.224 4.096 4.320 0.001 0.000 0.220 186 A C 2.243 179.812 177.584 -0.025 0.000 1.185 186 A CA 1.831 53.842 52.037 -0.044 0.000 0.639 186 A CB -0.681 18.295 19.000 -0.040 0.000 0.820 186 A HN 0.376 nan 8.150 nan 0.000 0.451 187 L N -1.383 119.800 121.223 -0.067 0.000 2.068 187 L HA -0.099 4.241 4.340 0.001 0.000 0.204 187 L C 2.608 179.476 176.870 -0.004 0.000 1.076 187 L CA 1.297 56.116 54.840 -0.036 0.000 0.753 187 L CB -0.559 41.467 42.059 -0.056 0.000 0.910 187 L HN 0.407 nan 8.230 nan 0.000 0.439 188 E N -0.613 119.545 120.200 -0.069 0.000 2.153 188 E HA -0.213 4.137 4.350 0.001 0.000 0.194 188 E C 1.382 178.152 176.600 0.283 0.000 0.988 188 E CA 1.165 57.568 56.400 0.006 0.000 0.811 188 E CB 0.011 29.595 29.700 -0.194 0.000 0.746 188 E HN 0.508 nan 8.360 nan 0.000 0.466 189 W N -0.717 120.589 121.300 0.009 0.000 3.005 189 W HA 0.431 5.091 4.660 0.000 0.000 0.374 189 W C 1.669 178.238 176.519 0.084 0.000 1.076 189 W CA -0.641 56.748 57.345 0.073 0.000 1.794 189 W CB -0.473 29.026 29.460 0.065 0.000 1.113 189 W HN 0.016 nan 8.180 nan 0.000 0.584 190 A N 0.416 123.381 122.820 0.242 0.000 1.940 190 A HA -0.261 4.059 4.320 0.001 0.000 0.219 190 A C 1.996 179.660 177.584 0.133 0.000 1.176 190 A CA 2.215 54.342 52.037 0.151 0.000 0.631 190 A CB -1.164 17.888 19.000 0.088 0.000 0.814 190 A HN 0.382 nan 8.150 nan 0.000 0.446 191 C N -1.969 117.412 119.300 0.136 0.000 2.491 191 C HA 0.211 4.672 4.460 0.001 0.000 0.277 191 C C 2.176 177.207 174.990 0.069 0.000 1.455 191 C CA 0.631 59.705 59.018 0.092 0.000 1.758 191 C CB -1.469 26.320 27.740 0.082 0.000 1.745 191 C HN 0.381 nan 8.230 nan 0.000 0.558 192 S N 0.110 115.868 115.700 0.097 0.000 2.556 192 S HA 0.404 4.874 4.470 0.001 0.000 0.216 192 S C 1.542 176.165 174.600 0.038 0.000 0.970 192 S CA 0.771 58.988 58.200 0.027 0.000 0.912 192 S CB -0.124 63.076 63.200 -0.000 0.000 0.790 192 S HN 1.283 nan 8.310 nan 0.000 0.504 193 G N 2.041 110.889 108.800 0.081 0.000 2.221 193 G HA2 -0.256 3.704 3.960 0.001 0.000 0.265 193 G HA3 -0.256 3.704 3.960 0.001 0.000 0.265 193 G C -0.078 174.894 174.900 0.121 0.000 1.041 193 G CA -0.043 45.110 45.100 0.089 0.000 0.807 193 G HN 0.522 nan 8.290 nan 0.000 0.502 194 I N 0.209 120.882 120.570 0.172 0.000 2.353 194 I HA 0.413 4.583 4.170 0.001 0.000 0.293 194 I C 0.927 177.168 176.117 0.206 0.000 0.992 194 I CA -0.691 60.740 61.300 0.219 0.000 1.268 194 I CB 1.029 39.228 38.000 0.331 0.000 1.387 194 I HN 0.053 nan 8.210 nan 0.000 0.478 195 R N 6.472 127.080 120.500 0.181 0.000 2.474 195 R HA 0.730 5.070 4.340 0.001 0.000 0.295 195 R C -0.895 175.498 176.300 0.155 0.000 0.980 195 R CA -0.818 55.368 56.100 0.142 0.000 0.934 195 R CB 2.398 32.766 30.300 0.114 0.000 1.101 195 R HN 0.564 nan 8.270 nan 0.000 0.469 196 I N 2.132 122.774 120.570 0.120 0.000 2.571 196 I HA 0.370 4.540 4.170 0.001 0.000 0.289 196 I C -1.504 174.666 176.117 0.089 0.000 1.115 196 I CA -0.510 60.858 61.300 0.114 0.000 1.045 196 I CB 1.586 39.650 38.000 0.105 0.000 1.238 196 I HN 0.651 nan 8.210 nan 0.000 0.424 197 N N 5.475 124.231 118.700 0.094 0.000 2.647 197 N HA 0.537 5.277 4.740 0.001 0.000 0.266 197 N C -1.771 173.790 175.510 0.085 0.000 1.373 197 N CA -0.389 52.717 53.050 0.093 0.000 0.807 197 N CB 2.282 40.820 38.487 0.085 0.000 1.513 197 N HN 0.440 nan 8.380 nan 0.000 0.505 198 C N 0.651 119.993 119.300 0.070 0.000 2.614 198 C HA 0.717 5.177 4.460 0.001 0.000 0.320 198 C C -0.059 174.925 174.990 -0.010 0.000 1.200 198 C CA -0.479 58.555 59.018 0.027 0.000 1.700 198 C CB 1.672 29.409 27.740 -0.004 0.000 2.275 198 C HN 0.385 nan 8.230 nan 0.000 0.492 199 V N 2.019 121.927 119.914 -0.011 0.000 2.656 199 V HA 0.763 4.883 4.120 0.001 0.000 0.307 199 V C -0.001 176.072 176.094 -0.036 0.000 1.051 199 V CA -0.276 62.013 62.300 -0.019 0.000 0.893 199 V CB 1.788 33.617 31.823 0.011 0.000 0.999 199 V HN 1.028 nan 8.190 nan 0.000 0.426 200 A N 6.629 129.416 122.820 -0.055 0.000 2.802 200 A HA 0.735 5.056 4.320 0.001 0.000 0.344 200 A C -2.645 174.914 177.584 -0.042 0.000 1.215 200 A CA -1.550 50.448 52.037 -0.065 0.000 0.821 200 A CB 0.413 19.343 19.000 -0.115 0.000 1.099 200 A HN 0.554 nan 8.150 nan 0.000 0.479 201 P HA 0.203 nan 4.420 nan 0.000 0.268 201 P C 0.765 178.061 177.300 -0.007 0.000 1.205 201 P CA 0.542 63.644 63.100 0.003 0.000 0.771 201 P CB 1.364 33.081 31.700 0.029 0.000 0.858 202 G N 1.729 110.525 108.800 -0.007 0.000 3.086 202 G HA2 0.247 4.208 3.960 0.001 0.000 0.159 202 G HA3 0.247 4.208 3.960 0.001 0.000 0.159 202 G C -0.511 174.415 174.900 0.043 0.000 1.654 202 G CA -0.390 44.699 45.100 -0.019 0.000 1.078 202 G HN 0.380 nan 8.290 nan 0.000 0.558 203 V N 1.860 121.803 119.914 0.048 0.000 2.405 203 V HA 0.296 4.416 4.120 0.001 0.000 0.264 203 V C -0.383 175.825 176.094 0.191 0.000 1.048 203 V CA -0.030 62.356 62.300 0.143 0.000 0.966 203 V CB 0.469 32.318 31.823 0.043 0.000 1.015 203 V HN 0.232 nan 8.190 nan 0.000 0.477 204 I N 5.309 126.045 120.570 0.277 0.000 2.465 204 I HA 0.306 4.477 4.170 0.001 0.000 0.291 204 I C -0.450 175.820 176.117 0.255 0.000 1.014 204 I CA -0.914 60.520 61.300 0.223 0.000 1.093 204 I CB 1.783 39.869 38.000 0.143 0.000 1.267 204 I HN 0.640 nan 8.210 nan 0.000 0.431 205 Y N 6.639 126.986 120.300 0.078 0.000 2.335 205 Y HA 0.423 4.974 4.550 0.001 0.000 0.331 205 Y C 0.379 176.226 175.900 -0.089 0.000 1.094 205 Y CA 0.113 58.170 58.100 -0.073 0.000 1.253 205 Y CB 0.882 39.312 38.460 -0.051 0.000 1.203 205 Y HN 0.678 nan 8.280 nan 0.000 0.508 206 S N 2.974 118.139 115.700 -0.891 0.000 2.661 206 S HA 0.543 5.014 4.470 0.001 0.000 0.285 206 S C 0.486 174.383 174.600 -1.171 0.000 1.138 206 S CA -0.245 57.410 58.200 -0.908 0.000 0.855 206 S CB 1.126 64.123 63.200 -0.338 0.000 1.136 206 S HN 0.934 nan 8.310 nan 0.000 0.484 207 Q N 0.996 120.429 119.800 -0.613 0.000 1.956 207 Q HA 0.067 4.407 4.340 0.001 0.000 0.208 207 Q C 1.164 177.003 176.000 -0.269 0.000 0.998 207 Q CA 2.175 57.784 55.803 -0.324 0.000 0.855 207 Q CB -1.505 27.186 28.738 -0.078 0.000 0.928 207 Q HN 0.984 nan 8.270 nan 0.000 0.418 208 T N -0.257 114.181 114.554 -0.194 0.000 3.317 208 T HA 0.705 5.055 4.350 0.001 0.000 0.361 208 T C -0.591 174.026 174.700 -0.138 0.000 1.499 208 T CA 0.381 62.347 62.100 -0.224 0.000 1.529 208 T CB 0.201 68.969 68.868 -0.166 0.000 0.997 208 T HN 1.277 nan 8.240 nan 0.000 0.624 219 S N -0.733 115.132 115.700 0.274 0.000 2.365 219 S HA -0.133 4.338 4.470 0.001 0.000 0.225 219 S C 1.683 176.437 174.600 0.258 0.000 1.039 219 S CA 2.118 60.473 58.200 0.259 0.000 1.033 219 S CB -0.413 62.913 63.200 0.210 0.000 0.887 219 S HN 1.031 nan 8.310 nan 0.000 0.447 220 F N 0.837 120.833 119.950 0.076 0.000 2.102 220 F HA 0.002 4.529 4.527 0.000 0.000 0.298 220 F C 1.639 177.356 175.800 -0.138 0.000 1.105 220 F CA 1.691 59.636 58.000 -0.091 0.000 1.239 220 F CB -0.526 38.328 39.000 -0.242 0.000 0.991 220 F HN 0.289 nan 8.300 nan 0.000 0.474 221 F N 0.888 120.976 119.950 0.230 0.000 2.146 221 F HA -0.105 4.423 4.527 0.001 0.000 0.298 221 F C 2.386 178.227 175.800 0.068 0.000 1.096 221 F CA 1.574 59.651 58.000 0.128 0.000 1.275 221 F CB -0.737 38.416 39.000 0.256 0.000 1.008 221 F HN -0.021 nan 8.300 nan 0.000 0.480 222 E N -0.248 120.125 120.200 0.289 0.000 2.077 222 E HA -0.141 4.210 4.350 0.001 0.000 0.193 222 E C 2.362 179.072 176.600 0.184 0.000 0.989 222 E CA 1.099 57.657 56.400 0.263 0.000 0.800 222 E CB -0.462 29.446 29.700 0.347 0.000 0.746 222 E HN 0.438 nan 8.360 nan 0.000 0.452 223 G N -0.329 108.471 108.800 0.000 0.000 3.088 223 G HA2 -0.038 3.922 3.960 0.001 0.000 0.217 223 G HA3 -0.038 3.922 3.960 0.001 0.000 0.217 223 G C 1.363 175.895 174.900 -0.613 0.000 1.159 223 G CA -0.161 44.591 45.100 -0.580 0.000 0.760 223 G HN 0.058 nan 8.290 nan 0.000 0.550 224 S N 0.854 116.304 115.700 -0.416 0.000 2.419 224 S HA -0.116 4.354 4.470 0.001 0.000 0.233 224 S C 1.951 176.309 174.600 -0.404 0.000 1.016 224 S CA 1.228 59.127 58.200 -0.503 0.000 0.974 224 S CB -0.391 62.461 63.200 -0.581 0.000 0.786 224 S HN 0.656 nan 8.310 nan 0.000 0.492 225 F N 1.961 121.709 119.950 -0.337 0.000 2.236 225 F HA -0.176 4.351 4.527 0.001 0.000 0.302 225 F C 1.979 177.613 175.800 -0.277 0.000 1.073 225 F CA 1.138 58.964 58.000 -0.289 0.000 1.336 225 F CB -0.877 37.963 39.000 -0.266 0.000 1.040 225 F HN 0.161 nan 8.300 nan 0.000 0.507 226 Q N 0.552 119.501 119.800 -1.419 0.000 2.224 226 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 226 Q C 1.115 176.881 176.000 -0.390 0.000 0.970 226 Q CA 1.057 56.264 55.803 -0.994 0.000 0.865 226 Q CB -0.137 28.025 28.738 -0.961 0.000 0.922 226 Q HN 0.381 nan 8.270 nan 0.000 0.445 227 K N 0.136 120.335 120.400 -0.336 0.000 2.446 227 K HA 0.276 4.596 4.320 0.001 0.000 0.203 227 K C -0.015 176.604 176.600 0.031 0.000 1.027 227 K CA 0.160 56.368 56.287 -0.132 0.000 1.166 227 K CB 0.629 32.991 32.500 -0.230 0.000 0.869 227 K HN 0.169 nan 8.250 nan 0.000 0.504 228 I N 1.025 121.537 120.570 -0.096 0.000 2.499 228 I HA 0.183 4.353 4.170 0.001 0.000 0.288 228 I C -1.897 173.981 176.117 -0.399 0.000 1.048 228 I CA -2.461 58.712 61.300 -0.212 0.000 1.062 228 I CB 2.571 40.425 38.000 -0.244 0.000 1.238 228 I HN -0.272 nan 8.210 nan 0.000 0.426 229 P HA -0.201 nan 4.420 nan 0.000 0.216 229 P C 1.453 178.530 177.300 -0.371 0.000 1.150 229 P CA 1.280 64.038 63.100 -0.569 0.000 0.837 229 P CB 0.263 31.662 31.700 -0.501 0.000 0.786 230 A N -0.318 122.060 122.820 -0.737 0.000 2.076 230 A HA -0.195 4.125 4.320 0.001 0.000 0.220 230 A C 1.004 178.279 177.584 -0.514 0.000 1.160 230 A CA 1.416 52.809 52.037 -1.073 0.000 0.653 230 A CB -0.958 16.922 19.000 -1.868 0.000 0.801 230 A HN 0.077 nan 8.150 nan 0.000 0.455 231 K N -1.533 118.634 120.400 -0.389 0.000 3.088 231 K HA -0.204 4.117 4.320 0.001 0.000 0.273 231 K C -0.028 176.498 176.600 -0.124 0.000 1.111 231 K CA 1.687 57.834 56.287 -0.233 0.000 0.803 231 K CB -2.026 30.215 32.500 -0.432 0.000 1.226 231 K HN 1.010 nan 8.250 nan 0.000 0.485 232 R N -1.082 119.319 120.500 -0.164 0.000 2.710 232 R HA 0.624 4.965 4.340 0.001 0.000 0.270 232 R C 0.499 176.748 176.300 -0.085 0.000 1.021 232 R CA -1.104 54.946 56.100 -0.083 0.000 0.889 232 R CB 1.118 31.369 30.300 -0.082 0.000 1.243 232 R HN 0.079 nan 8.270 nan 0.000 0.464 233 I N -0.407 120.156 120.570 -0.011 0.000 3.211 233 I HA 0.631 4.802 4.170 0.001 0.000 0.297 233 I C 0.210 176.351 176.117 0.040 0.000 1.095 233 I CA -0.423 60.892 61.300 0.025 0.000 1.239 233 I CB 0.774 38.849 38.000 0.125 0.000 1.455 233 I HN 0.736 nan 8.210 nan 0.000 0.630 234 G N 1.253 110.100 108.800 0.078 0.000 2.552 234 G HA2 0.610 4.571 3.960 0.001 0.000 0.318 234 G HA3 0.610 4.571 3.960 0.001 0.000 0.318 234 G C -0.596 174.385 174.900 0.136 0.000 1.240 234 G CA -0.416 44.738 45.100 0.090 0.000 1.002 234 G HN 0.947 nan 8.290 nan 0.000 0.493 235 V N -2.828 117.161 119.914 0.126 0.000 3.001 235 V HA 0.598 4.718 4.120 0.001 0.000 0.314 235 V C -2.162 174.000 176.094 0.112 0.000 1.099 235 V CA -2.107 60.281 62.300 0.146 0.000 0.989 235 V CB 2.043 33.945 31.823 0.132 0.000 1.040 235 V HN 0.439 nan 8.190 nan 0.000 0.434 236 P HA -0.098 nan 4.420 nan 0.000 0.217 236 P C 1.134 178.472 177.300 0.064 0.000 1.148 236 P CA 1.442 64.583 63.100 0.068 0.000 0.828 236 P CB 0.228 31.957 31.700 0.047 0.000 0.783 237 E N -0.270 119.970 120.200 0.067 0.000 2.265 237 E HA -0.162 4.188 4.350 0.001 0.000 0.196 237 E C 1.685 178.339 176.600 0.090 0.000 0.996 237 E CA 0.876 57.313 56.400 0.063 0.000 0.832 237 E CB -0.747 28.982 29.700 0.050 0.000 0.756 237 E HN 0.460 nan 8.360 nan 0.000 0.491 238 E N -0.248 120.011 120.200 0.097 0.000 2.347 238 E HA -0.063 4.288 4.350 0.001 0.000 0.196 238 E C 1.424 178.072 176.600 0.080 0.000 1.008 238 E CA 0.531 56.993 56.400 0.104 0.000 0.852 238 E CB 0.342 30.107 29.700 0.109 0.000 0.783 238 E HN 0.137 nan 8.360 nan 0.000 0.505 239 V N 0.530 120.485 119.914 0.069 0.000 2.672 239 V HA -0.151 3.970 4.120 0.001 0.000 0.242 239 V C 2.399 178.524 176.094 0.052 0.000 1.059 239 V CA 1.406 63.738 62.300 0.053 0.000 1.081 239 V CB 0.050 31.901 31.823 0.047 0.000 0.752 239 V HN 0.285 nan 8.190 nan 0.000 0.472 240 S N -0.244 115.487 115.700 0.051 0.000 2.400 240 S HA -0.230 4.240 4.470 0.001 0.000 0.232 240 S C 2.109 176.742 174.600 0.056 0.000 1.025 240 S CA 1.889 60.115 58.200 0.043 0.000 0.993 240 S CB -0.589 62.630 63.200 0.032 0.000 0.808 240 S HN 0.420 nan 8.310 nan 0.000 0.478 241 S N 0.312 116.061 115.700 0.081 0.000 2.383 241 S HA -0.005 4.465 4.470 0.001 0.000 0.227 241 S C 1.796 176.464 174.600 0.113 0.000 1.026 241 S CA 1.081 59.348 58.200 0.112 0.000 0.981 241 S CB -0.572 62.729 63.200 0.167 0.000 0.818 241 S HN 0.461 nan 8.310 nan 0.000 0.472 242 V N 1.128 121.090 119.914 0.081 0.000 2.591 242 V HA -0.022 4.099 4.120 0.001 0.000 0.249 242 V C 2.074 178.246 176.094 0.130 0.000 1.053 242 V CA 1.381 63.736 62.300 0.092 0.000 1.068 242 V CB -0.193 31.648 31.823 0.030 0.000 0.689 242 V HN 0.399 nan 8.190 nan 0.000 0.462 243 V N -0.489 119.471 119.914 0.076 0.000 2.261 243 V HA -0.297 3.824 4.120 0.001 0.000 0.246 243 V C 2.587 178.688 176.094 0.013 0.000 1.047 243 V CA 2.521 64.847 62.300 0.043 0.000 1.015 243 V CB -0.891 30.944 31.823 0.021 0.000 0.642 243 V HN 0.703 nan 8.190 nan 0.000 0.446 244 C N -0.639 118.669 119.300 0.012 0.000 2.440 244 C HA -0.130 4.330 4.460 0.001 0.000 0.278 244 C C 2.551 177.525 174.990 -0.026 0.000 1.295 244 C CA 0.854 59.839 59.018 -0.054 0.000 1.738 244 C CB -1.275 26.449 27.740 -0.028 0.000 1.987 244 C HN 0.658 nan 8.230 nan 0.000 0.492 245 F N 1.431 121.351 119.950 -0.050 0.000 2.134 245 F HA -0.116 4.411 4.527 0.000 0.000 0.299 245 F C 2.074 177.855 175.800 -0.031 0.000 1.097 245 F CA 1.591 59.575 58.000 -0.027 0.000 1.264 245 F CB -0.343 38.657 39.000 0.000 0.000 1.001 245 F HN 0.099 nan 8.300 nan 0.000 0.479 246 L N -0.309 120.980 121.223 0.110 0.000 2.156 246 L HA -0.179 4.161 4.340 0.001 0.000 0.208 246 L C 2.330 179.150 176.870 -0.083 0.000 1.095 246 L CA 0.703 55.562 54.840 0.031 0.000 0.770 246 L CB -0.539 41.587 42.059 0.113 0.000 0.914 246 L HN 0.231 nan 8.230 nan 0.000 0.439 247 L N -0.730 120.399 121.223 -0.157 0.000 2.141 247 L HA -0.080 4.261 4.340 0.001 0.000 0.209 247 L C 1.755 178.462 176.870 -0.271 0.000 1.094 247 L CA 0.305 54.970 54.840 -0.292 0.000 0.763 247 L CB -0.443 41.217 42.059 -0.665 0.000 0.908 247 L HN 0.335 nan 8.230 nan 0.000 0.437 248 S N -0.580 114.948 115.700 -0.287 0.000 2.608 248 S HA 0.136 4.606 4.470 0.001 0.000 0.261 248 S C -1.677 172.838 174.600 -0.141 0.000 1.314 248 S CA -1.085 56.998 58.200 -0.195 0.000 0.992 248 S CB 0.653 63.718 63.200 -0.225 0.000 0.935 248 S HN -0.110 nan 8.310 nan 0.000 0.564 249 P HA 0.050 nan 4.420 nan 0.000 0.225 249 P C 1.259 178.490 177.300 -0.115 0.000 1.148 249 P CA 1.290 64.365 63.100 -0.043 0.000 0.779 249 P CB -0.264 31.437 31.700 0.002 0.000 0.780 250 A N 0.192 122.863 122.820 -0.247 0.000 2.019 250 A HA 0.012 4.332 4.320 0.001 0.000 0.219 250 A C 1.934 179.282 177.584 -0.392 0.000 1.164 250 A CA 1.647 53.481 52.037 -0.337 0.000 0.644 250 A CB -1.123 17.538 19.000 -0.564 0.000 0.805 250 A HN 0.229 nan 8.150 nan 0.000 0.449 251 A N 0.141 122.698 122.820 -0.438 0.000 2.708 251 A HA 0.424 4.745 4.320 0.001 0.000 0.293 251 A C 1.681 179.252 177.584 -0.022 0.000 1.303 251 A CA 0.714 52.618 52.037 -0.221 0.000 0.949 251 A CB -0.719 18.123 19.000 -0.264 0.000 1.121 251 A HN 0.728 nan 8.150 nan 0.000 0.542 252 S N -1.093 114.618 115.700 0.018 0.000 2.419 252 S HA -0.103 4.367 4.470 0.001 0.000 0.235 252 S C 0.914 175.649 174.600 0.225 0.000 1.019 252 S CA 1.098 59.357 58.200 0.099 0.000 0.982 252 S CB -0.424 62.825 63.200 0.081 0.000 0.789 252 S HN 0.464 nan 8.310 nan 0.000 0.490 253 F N 1.650 121.612 119.950 0.020 0.000 2.684 253 F HA 0.548 5.076 4.527 0.000 0.000 0.298 253 F C -0.254 175.574 175.800 0.047 0.000 1.120 253 F CA -1.856 56.166 58.000 0.035 0.000 1.332 253 F CB 0.196 39.217 39.000 0.035 0.000 0.986 253 F HN 0.063 nan 8.300 nan 0.000 0.524 254 I N 0.553 121.159 120.570 0.061 0.000 2.382 254 I HA 0.312 4.482 4.170 0.001 0.000 0.285 254 I C -0.015 176.108 176.117 0.010 0.000 1.007 254 I CA -0.294 61.023 61.300 0.027 0.000 1.142 254 I CB 1.643 39.700 38.000 0.096 0.000 1.289 254 I HN -0.143 nan 8.210 nan 0.000 0.453 255 T N 3.367 117.905 114.554 -0.027 0.000 2.923 255 T HA 0.569 4.920 4.350 0.001 0.000 0.311 255 T C 0.422 175.125 174.700 0.004 0.000 1.183 255 T CA 0.346 62.447 62.100 0.002 0.000 1.020 255 T CB 1.598 70.463 68.868 -0.006 0.000 1.165 255 T HN 0.953 nan 8.240 nan 0.000 0.482 256 G N 2.663 111.482 108.800 0.033 0.000 2.160 256 G HA2 -0.163 3.798 3.960 0.001 0.000 0.251 256 G HA3 -0.163 3.798 3.960 0.001 0.000 0.251 256 G C -0.066 174.900 174.900 0.109 0.000 1.008 256 G CA 0.217 45.340 45.100 0.038 0.000 0.724 256 G HN 0.705 nan 8.290 nan 0.000 0.514 257 Q N -0.365 119.512 119.800 0.127 0.000 2.241 257 Q HA 0.774 5.114 4.340 0.001 0.000 0.262 257 Q C -0.235 175.852 176.000 0.144 0.000 1.014 257 Q CA -0.364 55.527 55.803 0.146 0.000 0.885 257 Q CB 1.974 30.765 28.738 0.087 0.000 1.311 257 Q HN 0.360 nan 8.270 nan 0.000 0.461 258 S N -0.047 115.682 115.700 0.049 0.000 2.541 258 S HA 0.654 5.124 4.470 0.001 0.000 0.280 258 S C -1.408 173.132 174.600 -0.100 0.000 1.112 258 S CA -0.542 57.581 58.200 -0.129 0.000 0.925 258 S CB 1.229 64.078 63.200 -0.584 0.000 1.067 258 S HN 0.270 nan 8.310 nan 0.000 0.479 259 V N 4.117 123.984 119.914 -0.079 0.000 2.444 259 V HA 0.438 4.558 4.120 0.001 0.000 0.294 259 V C -0.940 175.114 176.094 -0.067 0.000 1.022 259 V CA -0.935 61.333 62.300 -0.052 0.000 0.850 259 V CB 1.840 33.653 31.823 -0.016 0.000 0.992 259 V HN 0.833 nan 8.190 nan 0.000 0.426 260 D N 3.297 123.657 120.400 -0.067 0.000 2.312 260 D HA 0.327 4.967 4.640 0.001 0.000 0.252 260 D C -0.163 176.118 176.300 -0.031 0.000 1.150 260 D CA 0.081 54.044 54.000 -0.062 0.000 0.870 260 D CB 2.023 42.782 40.800 -0.067 0.000 1.153 260 D HN 0.285 nan 8.370 nan 0.000 0.457 261 V N 3.523 123.424 119.914 -0.022 0.000 2.225 261 V HA 0.162 4.282 4.120 0.001 0.000 0.264 261 V C 0.112 176.204 176.094 -0.004 0.000 1.067 261 V CA -0.455 61.847 62.300 0.003 0.000 0.903 261 V CB 0.541 32.374 31.823 0.016 0.000 1.136 261 V HN 0.537 nan 8.190 nan 0.000 0.456 262 D N 1.312 121.699 120.400 -0.022 0.000 2.563 262 D HA 0.154 4.795 4.640 0.001 0.000 0.256 262 D C 1.215 177.447 176.300 -0.114 0.000 1.400 262 D CA 0.365 54.332 54.000 -0.056 0.000 0.800 262 D CB 0.391 41.152 40.800 -0.065 0.000 1.145 262 D HN 0.592 nan 8.370 nan 0.000 0.501 263 G N 0.397 109.125 108.800 -0.121 0.000 2.179 263 G HA2 -0.027 3.933 3.960 0.001 0.000 0.257 263 G HA3 -0.027 3.933 3.960 0.001 0.000 0.257 263 G C 1.258 175.954 174.900 -0.340 0.000 1.010 263 G CA 0.779 45.680 45.100 -0.331 0.000 0.736 263 G HN 1.478 nan 8.290 nan 0.000 0.513 264 G N -1.036 107.670 108.800 -0.158 0.000 2.176 264 G HA2 -0.312 3.648 3.960 0.001 0.000 0.253 264 G HA3 -0.312 3.648 3.960 0.001 0.000 0.253 264 G C 1.077 175.923 174.900 -0.090 0.000 0.979 264 G CA 1.324 46.352 45.100 -0.121 0.000 0.641 264 G HN 1.159 nan 8.290 nan 0.000 0.530 265 R N 1.185 121.628 120.500 -0.095 0.000 2.091 265 R HA -0.100 4.240 4.340 0.001 0.000 0.238 265 R C 2.920 179.220 176.300 -0.001 0.000 1.136 265 R CA 2.527 58.604 56.100 -0.039 0.000 0.959 265 R CB -0.339 29.912 30.300 -0.083 0.000 0.856 265 R HN 0.739 nan 8.270 nan 0.000 0.437 266 S N -0.238 115.443 115.700 -0.033 0.000 2.481 266 S HA -0.040 4.430 4.470 0.001 0.000 0.231 266 S C 1.748 176.350 174.600 0.003 0.000 0.996 266 S CA 0.606 58.787 58.200 -0.033 0.000 0.942 266 S CB -0.039 63.128 63.200 -0.056 0.000 0.768 266 S HN 0.359 nan 8.310 nan 0.000 0.520 267 L N -0.290 120.951 121.223 0.030 0.000 2.592 267 L HA 0.318 4.659 4.340 0.001 0.000 0.227 267 L C 0.504 177.453 176.870 0.133 0.000 1.127 267 L CA 0.103 54.976 54.840 0.055 0.000 0.884 267 L CB -0.040 42.041 42.059 0.037 0.000 1.065 267 L HN 0.430 nan 8.230 nan 0.000 0.457 268 Y N 2.203 122.474 120.300 -0.048 0.000 2.802 268 Y HA 0.137 4.687 4.550 0.000 0.000 0.330 268 Y C 0.882 176.741 175.900 -0.067 0.000 1.193 268 Y CA -1.151 56.921 58.100 -0.047 0.000 1.427 268 Y CB 0.292 38.699 38.460 -0.088 0.000 1.357 268 Y HN 0.050 nan 8.280 nan 0.000 0.501 269 T N -1.098 113.446 114.554 -0.017 0.000 2.849 269 T HA 0.090 4.440 4.350 0.001 0.000 0.284 269 T C 0.726 175.289 174.700 -0.228 0.000 1.004 269 T CA -0.348 61.688 62.100 -0.107 0.000 1.021 269 T CB 0.966 69.844 68.868 0.015 0.000 1.013 269 T HN 0.697 nan 8.240 nan 0.000 0.527 270 H N 0.402 119.368 119.070 -0.173 0.000 2.518 270 H HA -0.006 4.551 4.556 0.000 0.000 0.289 270 H C 2.461 177.740 175.328 -0.082 0.000 1.051 270 H CA 1.832 57.778 56.048 -0.170 0.000 1.280 270 H CB -0.058 29.630 29.762 -0.123 0.000 1.380 270 H HN 0.772 nan 8.280 nan 0.000 0.566 271 S N -0.750 115.001 115.700 0.085 0.000 2.507 271 S HA -0.141 4.329 4.470 0.001 0.000 0.235 271 S C 0.338 175.039 174.600 0.168 0.000 0.988 271 S CA 0.401 58.661 58.200 0.100 0.000 0.944 271 S CB -0.128 63.123 63.200 0.085 0.000 0.762 271 S HN 0.403 nan 8.310 nan 0.000 0.526 272 Y N 1.134 121.441 120.300 0.012 0.000 2.512 272 Y HA 0.588 5.139 4.550 0.001 0.000 0.348 272 Y C -1.179 174.783 175.900 0.104 0.000 0.990 272 Y CA -1.379 56.760 58.100 0.066 0.000 1.033 272 Y CB 1.583 40.106 38.460 0.104 0.000 1.259 272 Y HN 0.122 nan 8.280 nan 0.000 0.461 273 E N 3.885 123.748 120.200 -0.562 0.000 2.187 273 E HA 0.530 4.880 4.350 0.001 0.000 0.268 273 E C -1.465 174.776 176.600 -0.598 0.000 0.896 273 E CA -1.085 55.105 56.400 -0.351 0.000 0.766 273 E CB 2.639 32.218 29.700 -0.202 0.000 1.142 273 E HN 0.368 nan 8.360 nan 0.000 0.408 274 V N 4.703 124.510 119.914 -0.177 0.000 2.439 274 V HA 0.287 4.408 4.120 0.001 0.000 0.282 274 V C -1.849 174.216 176.094 -0.048 0.000 1.039 274 V CA -1.663 60.537 62.300 -0.166 0.000 0.913 274 V CB 1.080 32.775 31.823 -0.212 0.000 0.983 274 V HN 0.617 nan 8.190 nan 0.000 0.460 275 P HA 0.159 nan 4.420 nan 0.000 0.274 275 P C -0.635 176.742 177.300 0.128 0.000 1.231 275 P CA -0.368 62.758 63.100 0.043 0.000 0.790 275 P CB 0.715 32.440 31.700 0.041 0.000 0.951 276 D N 0.888 121.351 120.400 0.105 0.000 2.449 276 D HA 0.086 4.727 4.640 0.001 0.000 0.236 276 D C -0.147 176.255 176.300 0.169 0.000 1.149 276 D CA 1.050 55.118 54.000 0.113 0.000 0.878 276 D CB 0.108 40.991 40.800 0.138 0.000 1.198 276 D HN 0.633 nan 8.370 nan 0.000 0.446 277 H N -1.504 117.603 119.070 0.063 0.000 3.024 277 H HA 0.398 4.954 4.556 0.001 0.000 0.324 277 H C -1.455 173.907 175.328 0.057 0.000 1.347 277 H CA -0.826 55.254 56.048 0.054 0.000 1.182 277 H CB 0.885 30.682 29.762 0.059 0.000 1.889 277 H HN 0.113 nan 8.280 nan 0.000 0.528 278 D N 0.811 121.296 120.400 0.142 0.000 2.788 278 D HA 0.118 4.758 4.640 0.001 0.000 0.289 278 D C -0.006 176.415 176.300 0.202 0.000 1.340 278 D CA -0.135 53.916 54.000 0.084 0.000 0.831 278 D CB 0.244 41.059 40.800 0.025 0.000 1.103 278 D HN 0.449 nan 8.370 nan 0.000 0.476 279 N N -0.133 118.834 118.700 0.445 0.000 2.236 279 N HA -0.030 4.711 4.740 0.001 0.000 0.196 279 N C 0.383 176.053 175.510 0.267 0.000 1.114 279 N CA -0.203 53.015 53.050 0.279 0.000 0.859 279 N CB 0.708 39.292 38.487 0.162 0.000 0.982 279 N HN 0.399 nan 8.380 nan 0.000 0.493 280 W N 4.494 125.909 121.300 0.192 0.000 2.181 280 W HA 0.102 4.763 4.660 0.000 0.000 0.335 280 W C -1.843 174.701 176.519 0.041 0.000 1.310 280 W CA -0.702 56.712 57.345 0.115 0.000 1.226 280 W CB 0.558 30.078 29.460 0.099 0.000 1.155 280 W HN 0.007 nan 8.180 nan 0.000 0.565 281 P HA 0.087 nan 4.420 nan 0.000 0.272 281 P C -1.157 176.088 177.300 -0.090 0.000 1.240 281 P CA -0.021 62.900 63.100 -0.298 0.000 0.791 281 P CB 0.786 32.219 31.700 -0.444 0.000 0.978 282 K N -0.027 120.351 120.400 -0.037 0.000 2.164 282 K HA 0.706 5.026 4.320 0.001 0.000 0.258 282 K C 0.620 177.235 176.600 0.025 0.000 0.951 282 K CA -0.267 56.039 56.287 0.032 0.000 0.844 282 K CB 1.772 34.295 32.500 0.039 0.000 1.099 282 K HN 0.828 nan 8.250 nan 0.000 0.435 283 G N -0.209 108.640 108.800 0.080 0.000 3.054 283 G HA2 0.581 4.541 3.960 0.001 0.000 0.201 283 G HA3 0.581 4.541 3.960 0.001 0.000 0.201 283 G C -0.196 174.854 174.900 0.250 0.000 1.694 283 G CA 0.056 45.241 45.100 0.142 0.000 0.742 283 G HN 0.881 nan 8.290 nan 0.000 0.790 284 A N -0.953 122.048 122.820 0.302 0.000 2.313 284 A HA 0.682 5.002 4.320 0.001 0.000 0.261 284 A C 1.076 178.718 177.584 0.096 0.000 1.090 284 A CA 1.026 53.171 52.037 0.181 0.000 0.807 284 A CB -0.361 18.738 19.000 0.164 0.000 1.055 284 A HN 2.535 nan 8.150 nan 0.000 0.492 285 G N -0.142 108.682 108.800 0.040 0.000 2.741 285 G HA2 0.072 4.032 3.960 0.001 0.000 0.222 285 G HA3 0.072 4.032 3.960 0.001 0.000 0.222 285 G C -0.617 174.301 174.900 0.031 0.000 1.364 285 G CA 0.313 45.434 45.100 0.036 0.000 0.866 285 G HN 1.425 nan 8.290 nan 0.000 0.555 286 D N -0.778 119.636 120.400 0.024 0.000 2.391 286 D HA 0.591 5.231 4.640 0.001 0.000 0.245 286 D C 1.262 177.553 176.300 -0.014 0.000 1.069 286 D CA -0.724 53.279 54.000 0.005 0.000 0.831 286 D CB 1.031 41.828 40.800 -0.005 0.000 1.204 286 D HN 0.421 nan 8.370 nan 0.000 0.503 287 L N 2.901 124.114 121.223 -0.017 0.000 2.628 287 L HA 0.104 4.444 4.340 0.001 0.000 0.229 287 L C 2.074 178.895 176.870 -0.080 0.000 1.137 287 L CA 0.026 54.842 54.840 -0.041 0.000 0.909 287 L CB -0.248 41.808 42.059 -0.005 0.000 1.137 287 L HN 0.460 nan 8.230 nan 0.000 0.470 288 S N -0.539 115.114 115.700 -0.080 0.000 2.368 288 S HA -0.146 4.324 4.470 0.001 0.000 0.225 288 S C 1.822 176.343 174.600 -0.131 0.000 1.030 288 S CA 1.201 59.349 58.200 -0.085 0.000 0.999 288 S CB -0.593 62.569 63.200 -0.062 0.000 0.844 288 S HN 0.191 nan 8.310 nan 0.000 0.459 289 V N 1.422 121.214 119.914 -0.204 0.000 2.427 289 V HA -0.067 4.054 4.120 0.001 0.000 0.248 289 V C 2.663 178.563 176.094 -0.322 0.000 1.051 289 V CA 1.383 63.500 62.300 -0.305 0.000 1.048 289 V CB -0.710 30.794 31.823 -0.533 0.000 0.666 289 V HN 0.449 nan 8.190 nan 0.000 0.456 290 V N -0.169 119.559 119.914 -0.310 0.000 2.358 290 V HA -0.227 3.893 4.120 0.001 0.000 0.246 290 V C 2.427 178.432 176.094 -0.149 0.000 1.047 290 V CA 1.920 64.095 62.300 -0.208 0.000 1.035 290 V CB -0.562 31.180 31.823 -0.135 0.000 0.658 290 V HN 0.539 nan 8.190 nan 0.000 0.452 291 K N 0.389 120.708 120.400 -0.135 0.000 2.097 291 K HA -0.139 4.182 4.320 0.001 0.000 0.205 291 K C 2.495 179.016 176.600 -0.132 0.000 1.050 291 K CA 1.665 57.873 56.287 -0.132 0.000 0.938 291 K CB -0.330 32.112 32.500 -0.096 0.000 0.718 291 K HN 0.511 nan 8.250 nan 0.000 0.442 292 K N 1.302 121.634 120.400 -0.113 0.000 2.057 292 K HA -0.097 4.223 4.320 0.001 0.000 0.207 292 K C 1.898 178.455 176.600 -0.071 0.000 1.049 292 K CA 1.803 58.039 56.287 -0.086 0.000 0.931 292 K CB -0.793 31.662 32.500 -0.075 0.000 0.714 292 K HN 0.148 nan 8.250 nan 0.000 0.440 293 M N 0.001 119.556 119.600 -0.076 0.000 2.149 293 M HA -0.142 4.339 4.480 0.001 0.000 0.261 293 M C 2.558 178.841 176.300 -0.029 0.000 1.064 293 M CA 2.102 57.394 55.300 -0.013 0.000 1.102 293 M CB -0.146 32.464 32.600 0.017 0.000 1.369 293 M HN 0.436 nan 8.290 nan 0.000 0.408 294 K N 0.439 120.731 120.400 -0.180 0.000 2.026 294 K HA -0.157 4.163 4.320 0.001 0.000 0.208 294 K C 1.885 178.323 176.600 -0.270 0.000 1.048 294 K CA 1.849 57.860 56.287 -0.461 0.000 0.929 294 K CB 0.104 32.183 32.500 -0.701 0.000 0.713 294 K HN 0.164 nan 8.250 nan 0.000 0.439 295 E N -0.322 119.783 120.200 -0.160 0.000 2.110 295 E HA -0.128 4.222 4.350 0.001 0.000 0.193 295 E C 2.064 178.667 176.600 0.004 0.000 0.988 295 E CA 1.599 57.957 56.400 -0.070 0.000 0.804 295 E CB -0.876 28.786 29.700 -0.063 0.000 0.745 295 E HN 0.521 nan 8.360 nan 0.000 0.458 296 T N 0.459 115.027 114.554 0.024 0.000 2.759 296 T HA -0.121 4.229 4.350 0.001 0.000 0.269 296 T C 1.498 176.259 174.700 0.103 0.000 1.042 296 T CA 1.436 63.570 62.100 0.056 0.000 1.140 296 T CB -0.470 68.436 68.868 0.064 0.000 0.864 296 T HN 0.400 nan 8.240 nan 0.000 0.455 297 F N 1.993 121.960 119.950 0.028 0.000 2.134 297 F HA 0.056 4.583 4.527 0.001 0.000 0.299 297 F C 1.092 176.940 175.800 0.081 0.000 1.097 297 F CA 0.849 58.905 58.000 0.092 0.000 1.264 297 F CB -0.125 39.003 39.000 0.214 0.000 1.001 297 F HN -0.012 nan 8.300 nan 0.000 0.479 298 K N 0.000 120.526 120.400 0.210 0.000 2.780 298 K HA 0.000 4.320 4.320 0.001 0.000 0.191 298 K CA 0.000 56.353 56.287 0.111 0.000 0.838 298 K CB 0.000 32.575 32.500 0.125 0.000 1.064 298 K HN 0.000 nan 8.250 nan 0.000 0.543