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 3k25_1_A DATA FIRST_RESID 2 DATA SEQUENCE YNISFTPDRP LTYHLEDDQS LARLSLVPGR GGLVTEWTVQ GQPILYFDRE DATA SEQUENCE RFQDPSLSVR GGIPILFPIC GNLPQDQFNH AGKSYRLKQH GFARDLPWEV DATA SEQUENCE IGQQTQDNAR LDLRLSHNDA TLEAFPFAFE LVFSYQLQGH SLRIEQRIAN DATA SEQUENCE LGDQRXPFSL GFHPYFFCRE KLGITLAIPA NDYLDQKTGD CHGYDGQLNL DATA SEQUENCE TSPELDLAFT QISQPRAHFI DPDRNLKIEV SFSELYQTLV LWTVAGKDYL DATA SEQUENCE CLEPWSGPRN ALNSGEQLAW VEPYSSRSAW VNFQVSTE 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.907 175.900 0.011 0.000 1.272 2 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 2 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 3 N N 3.929 122.724 118.700 0.159 0.000 2.292 3 N HA 0.733 5.471 4.740 -0.003 0.000 0.303 3 N C -1.342 174.221 175.510 0.089 0.000 1.140 3 N CA -0.675 52.432 53.050 0.094 0.000 0.788 3 N CB 2.993 41.513 38.487 0.054 0.000 1.361 3 N HN 0.544 nan 8.380 nan 0.000 0.489 4 I N 0.774 121.390 120.570 0.075 0.000 2.607 4 I HA 0.267 4.435 4.170 -0.003 0.000 0.290 4 I C -0.502 175.664 176.117 0.081 0.000 1.129 4 I CA -0.423 60.927 61.300 0.083 0.000 1.042 4 I CB 2.007 40.062 38.000 0.090 0.000 1.242 4 I HN 0.607 nan 8.210 nan 0.000 0.421 5 S N 5.279 121.032 115.700 0.088 0.000 2.671 5 S HA 0.883 5.351 4.470 -0.003 0.000 0.277 5 S C -1.126 173.557 174.600 0.139 0.000 1.165 5 S CA -0.698 57.525 58.200 0.039 0.000 0.822 5 S CB 2.651 65.829 63.200 -0.036 0.000 1.150 5 S HN 0.591 nan 8.310 nan 0.000 0.479 6 F N -1.255 118.701 119.950 0.010 0.000 2.665 6 F HA 0.751 5.276 4.527 -0.003 0.000 0.308 6 F C -0.717 175.088 175.800 0.008 0.000 1.112 6 F CA -0.474 57.531 58.000 0.008 0.000 0.972 6 F CB 1.128 40.132 39.000 0.006 0.000 1.295 6 F HN 0.825 nan 8.300 nan 0.000 0.440 7 T N 2.074 116.764 114.554 0.226 0.000 2.799 7 T HA 0.693 5.042 4.350 -0.003 0.000 0.286 7 T C -2.056 172.834 174.700 0.316 0.000 0.973 7 T CA -1.387 60.795 62.100 0.137 0.000 1.035 7 T CB 1.188 70.108 68.868 0.086 0.000 0.932 7 T HN 0.756 nan 8.240 nan 0.000 0.469 8 P HA 0.261 nan 4.420 nan 0.000 0.282 8 P C -0.536 176.849 177.300 0.141 0.000 1.286 8 P CA -0.320 62.948 63.100 0.279 0.000 0.777 8 P CB 0.444 32.276 31.700 0.221 0.000 1.184 9 D N -1.043 119.408 120.400 0.086 0.000 2.304 9 D HA 0.315 4.954 4.640 -0.003 0.000 0.247 9 D C -0.201 176.126 176.300 0.046 0.000 1.089 9 D CA -0.326 53.699 54.000 0.042 0.000 0.910 9 D CB 0.580 41.380 40.800 -0.001 0.000 1.199 9 D HN 0.203 nan 8.370 nan 0.000 0.426 10 R N 2.908 123.435 120.500 0.044 0.000 2.510 10 R HA 0.353 4.691 4.340 -0.003 0.000 0.294 10 R C -2.481 173.850 176.300 0.052 0.000 1.056 10 R CA -1.482 54.657 56.100 0.065 0.000 0.918 10 R CB 1.305 31.652 30.300 0.080 0.000 1.187 10 R HN 0.450 nan 8.270 nan 0.000 0.437 11 P HA 0.041 nan 4.420 nan 0.000 0.272 11 P C -0.453 176.883 177.300 0.059 0.000 1.240 11 P CA -0.561 62.571 63.100 0.053 0.000 0.791 11 P CB 0.860 32.598 31.700 0.063 0.000 0.978 12 L N 1.249 122.503 121.223 0.052 0.000 2.597 12 L HA 0.086 4.424 4.340 -0.003 0.000 0.271 12 L C -0.201 176.694 176.870 0.042 0.000 1.157 12 L CA 0.743 55.607 54.840 0.040 0.000 0.928 12 L CB -0.341 41.758 42.059 0.067 0.000 1.216 12 L HN 0.400 nan 8.230 nan 0.000 0.481 13 T N 4.131 118.666 114.554 -0.033 0.000 2.807 13 T HA 0.376 4.724 4.350 -0.003 0.000 0.279 13 T C -0.838 173.698 174.700 -0.273 0.000 0.993 13 T CA -0.239 61.792 62.100 -0.116 0.000 0.970 13 T CB 0.760 69.529 68.868 -0.165 0.000 0.950 13 T HN 0.222 nan 8.240 nan 0.000 0.441 14 Y N 2.205 122.331 120.300 -0.291 0.000 2.334 14 Y HA 0.355 4.902 4.550 -0.003 0.000 0.328 14 Y C 0.922 176.573 175.900 -0.416 0.000 1.130 14 Y CA -0.435 57.519 58.100 -0.243 0.000 1.163 14 Y CB 0.956 39.314 38.460 -0.170 0.000 1.207 14 Y HN 0.573 nan 8.280 nan 0.000 0.471 15 H N 4.381 123.462 119.070 0.017 0.000 2.589 15 H HA 0.392 4.946 4.556 -0.003 0.000 0.335 15 H C -1.328 174.013 175.328 0.021 0.000 1.019 15 H CA -0.676 55.370 56.048 -0.003 0.000 1.213 15 H CB 1.673 31.415 29.762 -0.034 0.000 1.472 15 H HN 0.439 nan 8.280 nan 0.000 0.508 16 L N 2.545 123.829 121.223 0.101 0.000 2.334 16 L HA 0.391 4.729 4.340 -0.003 0.000 0.273 16 L C 0.164 177.070 176.870 0.060 0.000 1.013 16 L CA -0.280 54.596 54.840 0.060 0.000 0.816 16 L CB 1.881 43.941 42.059 0.001 0.000 1.278 16 L HN 0.729 nan 8.230 nan 0.000 0.431 17 E N 0.829 121.057 120.200 0.046 0.000 2.401 17 E HA 0.398 4.746 4.350 -0.003 0.000 0.280 17 E C -1.978 174.637 176.600 0.026 0.000 1.039 17 E CA -0.680 55.746 56.400 0.043 0.000 0.814 17 E CB 2.066 31.791 29.700 0.043 0.000 1.275 17 E HN 0.439 nan 8.360 nan 0.000 0.448 18 D N 2.144 122.557 120.400 0.022 0.000 2.375 18 D HA 0.164 4.802 4.640 -0.003 0.000 0.259 18 D C -0.109 176.191 176.300 -0.001 0.000 1.235 18 D CA -0.462 53.540 54.000 0.003 0.000 0.924 18 D CB 1.064 41.857 40.800 -0.011 0.000 1.143 18 D HN 0.542 nan 8.370 nan 0.000 0.529 19 D N 1.904 122.305 120.400 0.001 0.000 2.354 19 D HA -0.218 4.420 4.640 -0.003 0.000 0.216 19 D C 1.223 177.519 176.300 -0.006 0.000 0.970 19 D CA 1.009 55.009 54.000 -0.000 0.000 0.905 19 D CB 0.288 41.088 40.800 -0.000 0.000 0.903 19 D HN 0.278 nan 8.370 nan 0.000 0.508 20 Q N 0.257 120.049 119.800 -0.014 0.000 2.061 20 Q HA -0.002 4.336 4.340 -0.003 0.000 0.195 20 Q C 2.193 178.173 176.000 -0.033 0.000 0.967 20 Q CA 1.685 57.477 55.803 -0.018 0.000 0.829 20 Q CB -0.431 28.296 28.738 -0.019 0.000 0.900 20 Q HN 0.544 nan 8.270 nan 0.000 0.450 21 S N -0.214 115.443 115.700 -0.072 0.000 2.593 21 S HA 0.064 4.532 4.470 -0.003 0.000 0.217 21 S C 0.647 175.189 174.600 -0.096 0.000 0.966 21 S CA -0.151 57.951 58.200 -0.163 0.000 0.914 21 S CB 0.091 63.088 63.200 -0.338 0.000 0.776 21 S HN 0.275 nan 8.310 nan 0.000 0.523 22 L N 0.161 121.367 121.223 -0.028 0.000 3.597 22 L HA -0.151 4.187 4.340 -0.003 0.000 0.440 22 L C 0.329 177.219 176.870 0.034 0.000 1.277 22 L CA 0.809 55.655 54.840 0.010 0.000 0.852 22 L CB -2.345 39.730 42.059 0.025 0.000 1.708 22 L HN 0.600 nan 8.230 nan 0.000 0.885 23 A N 1.336 124.182 122.820 0.043 0.000 2.318 23 A HA 0.919 5.237 4.320 -0.003 0.000 0.324 23 A C 0.327 177.998 177.584 0.145 0.000 1.170 23 A CA -0.560 51.558 52.037 0.135 0.000 0.810 23 A CB 1.003 20.105 19.000 0.169 0.000 1.198 23 A HN 0.346 nan 8.150 nan 0.000 0.484 24 R N 2.334 122.956 120.500 0.204 0.000 2.621 24 R HA 0.796 5.134 4.340 -0.003 0.000 0.284 24 R C -1.857 174.572 176.300 0.215 0.000 0.998 24 R CA -0.662 55.534 56.100 0.161 0.000 0.895 24 R CB 1.514 31.879 30.300 0.108 0.000 1.195 24 R HN 0.621 nan 8.270 nan 0.000 0.450 25 L N 0.803 122.091 121.223 0.109 0.000 2.388 25 L HA 0.593 4.931 4.340 -0.003 0.000 0.264 25 L C -1.149 175.704 176.870 -0.027 0.000 0.998 25 L CA -0.538 54.320 54.840 0.030 0.000 0.817 25 L CB 2.819 44.788 42.059 -0.149 0.000 1.338 25 L HN 0.792 nan 8.230 nan 0.000 0.414 26 S N 4.551 120.184 115.700 -0.112 0.000 2.498 26 S HA 0.637 5.105 4.470 -0.003 0.000 0.317 26 S C -1.139 173.285 174.600 -0.293 0.000 1.090 26 S CA -0.424 57.631 58.200 -0.242 0.000 1.089 26 S CB 1.430 64.481 63.200 -0.247 0.000 0.997 26 S HN 0.463 nan 8.310 nan 0.000 0.470 27 L N 4.660 125.716 121.223 -0.280 0.000 2.356 27 L HA 0.750 5.088 4.340 -0.003 0.000 0.277 27 L C -0.849 175.905 176.870 -0.193 0.000 0.996 27 L CA -0.728 53.938 54.840 -0.291 0.000 0.822 27 L CB 1.663 43.489 42.059 -0.389 0.000 1.256 27 L HN 0.446 nan 8.230 nan 0.000 0.413 28 V N 8.389 128.209 119.914 -0.158 0.000 2.266 28 V HA 0.512 4.630 4.120 -0.003 0.000 0.271 28 V C -1.682 174.396 176.094 -0.028 0.000 1.032 28 V CA -1.494 60.791 62.300 -0.025 0.000 0.806 28 V CB 1.202 33.080 31.823 0.091 0.000 1.052 28 V HN 0.838 nan 8.190 nan 0.000 0.449 29 P HA -0.113 nan 4.420 nan 0.000 0.216 29 P C 1.468 178.814 177.300 0.076 0.000 1.150 29 P CA 1.980 65.048 63.100 -0.053 0.000 0.843 29 P CB 0.115 31.792 31.700 -0.037 0.000 0.787 30 G N -0.353 108.508 108.800 0.102 0.000 2.598 30 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.215 30 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.215 30 G C 1.279 176.264 174.900 0.141 0.000 1.131 30 G CA 0.069 45.246 45.100 0.128 0.000 0.785 30 G HN 0.173 nan 8.290 nan 0.000 0.539 31 R N 0.233 120.815 120.500 0.136 0.000 3.311 31 R HA 0.311 4.649 4.340 -0.003 0.000 0.332 31 R C 1.046 177.439 176.300 0.154 0.000 1.317 31 R CA -0.036 56.163 56.100 0.164 0.000 1.192 31 R CB -0.183 30.271 30.300 0.257 0.000 1.454 31 R HN 0.296 nan 8.270 nan 0.000 0.605 32 G N -0.140 108.774 108.800 0.189 0.000 2.132 32 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.228 32 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.228 32 G C 0.670 175.262 174.900 -0.513 0.000 1.000 32 G CA 0.307 45.499 45.100 0.155 0.000 0.693 32 G HN 0.670 nan 8.290 nan 0.000 0.515 33 G N -1.391 106.961 108.800 -0.746 0.000 2.356 33 G HA2 0.014 3.972 3.960 -0.003 0.000 0.296 33 G HA3 0.014 3.972 3.960 -0.003 0.000 0.296 33 G C 0.374 174.945 174.900 -0.549 0.000 1.022 33 G CA 0.798 45.302 45.100 -0.993 0.000 0.961 33 G HN 1.906 nan 8.290 nan 0.000 0.510 34 L N 0.390 121.433 121.223 -0.299 0.000 2.290 34 L HA 0.640 4.978 4.340 -0.003 0.000 0.284 34 L C 0.460 177.197 176.870 -0.222 0.000 1.078 34 L CA -0.608 54.134 54.840 -0.163 0.000 0.815 34 L CB 1.673 43.707 42.059 -0.040 0.000 1.162 34 L HN 0.034 nan 8.230 nan 0.000 0.435 35 V N 5.706 125.520 119.914 -0.166 0.000 2.408 35 V HA 0.197 4.316 4.120 -0.003 0.000 0.267 35 V C 1.206 177.119 176.094 -0.302 0.000 1.047 35 V CA 0.577 62.748 62.300 -0.215 0.000 0.937 35 V CB 0.667 32.435 31.823 -0.091 0.000 0.999 35 V HN 1.064 nan 8.190 nan 0.000 0.472 36 T N 1.923 116.162 114.554 -0.524 0.000 2.988 36 T HA 0.252 4.601 4.350 -0.003 0.000 0.240 36 T C 0.425 174.570 174.700 -0.926 0.000 1.014 36 T CA 0.019 61.463 62.100 -1.093 0.000 1.155 36 T CB 0.307 68.139 68.868 -1.725 0.000 0.872 36 T HN 0.608 nan 8.240 nan 0.000 0.440 37 E N -0.431 119.438 120.200 -0.551 0.000 2.343 37 E HA 0.516 4.864 4.350 -0.003 0.000 0.270 37 E C -2.088 174.529 176.600 0.029 0.000 0.895 37 E CA -0.963 55.293 56.400 -0.241 0.000 0.767 37 E CB 2.283 31.841 29.700 -0.237 0.000 1.248 37 E HN 0.367 nan 8.360 nan 0.000 0.440 38 W N 2.398 123.638 121.300 -0.099 0.000 3.211 38 W HA 0.357 5.016 4.660 -0.002 0.000 0.335 38 W C -1.580 174.938 176.519 -0.001 0.000 1.113 38 W CA -0.645 56.681 57.345 -0.032 0.000 1.235 38 W CB 1.272 30.735 29.460 0.005 0.000 1.365 38 W HN 0.477 nan 8.180 nan 0.000 0.476 39 T N 2.653 117.341 114.554 0.224 0.000 2.886 39 T HA 0.705 5.053 4.350 -0.003 0.000 0.292 39 T C -1.035 173.668 174.700 0.005 0.000 1.012 39 T CA -0.801 61.287 62.100 -0.020 0.000 0.982 39 T CB 1.303 70.175 68.868 0.007 0.000 1.018 39 T HN 0.922 nan 8.240 nan 0.000 0.451 40 V N 1.117 120.975 119.914 -0.093 0.000 2.376 40 V HA 0.562 4.680 4.120 -0.003 0.000 0.287 40 V C 0.273 176.390 176.094 0.039 0.000 1.015 40 V CA -0.957 61.358 62.300 0.024 0.000 0.834 40 V CB 0.526 32.379 31.823 0.049 0.000 1.001 40 V HN 1.097 nan 8.190 nan 0.000 0.428 41 Q N 3.196 123.033 119.800 0.062 0.000 2.494 41 Q HA -0.240 4.098 4.340 -0.003 0.000 0.266 41 Q C 1.334 177.342 176.000 0.013 0.000 1.053 41 Q CA 1.050 56.881 55.803 0.046 0.000 1.029 41 Q CB -1.672 27.103 28.738 0.061 0.000 1.423 41 Q HN 2.039 nan 8.270 nan 0.000 0.516 42 G N -0.240 108.562 108.800 0.003 0.000 2.199 42 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.254 42 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.254 42 G C 0.014 174.888 174.900 -0.043 0.000 0.982 42 G CA 0.541 45.632 45.100 -0.016 0.000 0.632 42 G HN 0.584 nan 8.290 nan 0.000 0.529 43 Q N 0.982 120.750 119.800 -0.053 0.000 2.256 43 Q HA 0.582 4.920 4.340 -0.003 0.000 0.254 43 Q C -2.665 173.255 176.000 -0.133 0.000 0.916 43 Q CA -2.268 53.486 55.803 -0.081 0.000 0.932 43 Q CB 2.220 30.929 28.738 -0.048 0.000 1.207 43 Q HN 0.295 nan 8.270 nan 0.000 0.426 44 P HA 0.001 nan 4.420 nan 0.000 0.269 44 P C -0.014 177.201 177.300 -0.142 0.000 1.252 44 P CA 0.179 63.133 63.100 -0.242 0.000 0.780 44 P CB 0.577 31.997 31.700 -0.467 0.000 0.829 45 I N 3.538 124.024 120.570 -0.140 0.000 3.030 45 I HA 0.069 4.237 4.170 -0.003 0.000 0.270 45 I C 0.082 176.331 176.117 0.220 0.000 1.211 45 I CA 0.477 61.728 61.300 -0.080 0.000 1.479 45 I CB 0.277 37.923 38.000 -0.590 0.000 1.105 45 I HN 0.168 nan 8.210 nan 0.000 0.447 46 L N 0.366 121.713 121.223 0.207 0.000 2.330 46 L HA 0.322 4.660 4.340 -0.003 0.000 0.271 46 L C -0.913 176.154 176.870 0.328 0.000 1.013 46 L CA -1.022 54.002 54.840 0.308 0.000 0.816 46 L CB 1.616 43.813 42.059 0.230 0.000 1.287 46 L HN 0.043 nan 8.230 nan 0.000 0.435 47 Y N 1.932 122.409 120.300 0.295 0.000 2.352 47 Y HA 0.567 5.115 4.550 -0.004 0.000 0.326 47 Y C -1.376 174.648 175.900 0.207 0.000 1.166 47 Y CA -0.793 57.493 58.100 0.310 0.000 1.182 47 Y CB 1.323 40.031 38.460 0.413 0.000 1.216 47 Y HN 0.358 nan 8.280 nan 0.000 0.474 48 F N 5.666 125.153 119.950 -0.772 0.000 2.630 48 F HA 0.211 4.735 4.527 -0.003 0.000 0.325 48 F C -1.330 174.045 175.800 -0.708 0.000 1.184 48 F CA -1.234 56.385 58.000 -0.636 0.000 1.011 48 F CB 1.031 39.804 39.000 -0.378 0.000 1.268 48 F HN 0.583 nan 8.300 nan 0.000 0.480 49 D N 5.941 125.726 120.400 -1.025 0.000 2.453 49 D HA 0.204 4.842 4.640 -0.003 0.000 0.223 49 D C 1.217 177.120 176.300 -0.662 0.000 1.183 49 D CA 0.140 53.753 54.000 -0.645 0.000 0.933 49 D CB 0.632 41.243 40.800 -0.316 0.000 1.038 49 D HN 0.693 nan 8.370 nan 0.000 0.513 50 R N 2.130 122.385 120.500 -0.409 0.000 2.073 50 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 50 R C 1.705 177.985 176.300 -0.033 0.000 1.134 50 R CA 1.307 57.316 56.100 -0.153 0.000 0.952 50 R CB 0.132 30.436 30.300 0.006 0.000 0.850 50 R HN 0.474 nan 8.270 nan 0.000 0.433 51 E N 0.222 120.395 120.200 -0.044 0.000 2.038 51 E HA -0.224 4.124 4.350 -0.003 0.000 0.195 51 E C 2.121 178.722 176.600 0.002 0.000 1.000 51 E CA 1.152 57.551 56.400 -0.001 0.000 0.803 51 E CB -0.113 29.586 29.700 -0.002 0.000 0.750 51 E HN 0.206 nan 8.360 nan 0.000 0.448 52 R N 0.225 120.706 120.500 -0.032 0.000 2.091 52 R HA -0.159 4.179 4.340 -0.003 0.000 0.238 52 R C 2.079 178.390 176.300 0.018 0.000 1.136 52 R CA 1.275 57.365 56.100 -0.015 0.000 0.959 52 R CB -0.398 29.878 30.300 -0.040 0.000 0.856 52 R HN 0.221 nan 8.270 nan 0.000 0.437 53 F N 1.575 121.405 119.950 -0.200 0.000 2.529 53 F HA -0.175 4.350 4.527 -0.003 0.000 0.297 53 F C 1.979 177.758 175.800 -0.035 0.000 1.114 53 F CA 0.949 58.864 58.000 -0.142 0.000 1.467 53 F CB 0.269 39.150 39.000 -0.199 0.000 1.096 53 F HN 0.173 nan 8.300 nan 0.000 0.586 54 Q N -0.693 119.102 119.800 -0.008 0.000 2.163 54 Q HA -0.118 4.220 4.340 -0.003 0.000 0.198 54 Q C 0.422 176.372 176.000 -0.084 0.000 0.954 54 Q CA 0.637 56.412 55.803 -0.048 0.000 0.851 54 Q CB -0.306 28.448 28.738 0.026 0.000 0.928 54 Q HN 0.280 nan 8.270 nan 0.000 0.459 55 D N 2.315 122.678 120.400 -0.060 0.000 2.374 55 D HA 0.036 4.674 4.640 -0.003 0.000 0.240 55 D C -1.569 174.678 176.300 -0.089 0.000 1.229 55 D CA -1.988 51.979 54.000 -0.055 0.000 0.895 55 D CB 1.205 41.992 40.800 -0.021 0.000 1.046 55 D HN -0.017 nan 8.370 nan 0.000 0.498 56 P HA -0.176 nan 4.420 nan 0.000 0.224 56 P C 1.018 178.280 177.300 -0.063 0.000 1.142 56 P CA 0.769 63.792 63.100 -0.129 0.000 0.778 56 P CB 0.232 31.866 31.700 -0.110 0.000 0.764 57 S N -1.909 113.770 115.700 -0.035 0.000 2.478 57 S HA 0.048 4.516 4.470 -0.003 0.000 0.222 57 S C 0.874 175.481 174.600 0.012 0.000 1.008 57 S CA -0.193 58.004 58.200 -0.005 0.000 0.928 57 S CB -0.748 62.452 63.200 -0.001 0.000 0.781 57 S HN -0.073 nan 8.310 nan 0.000 0.518 58 L N 3.781 125.009 121.223 0.008 0.000 2.397 58 L HA 0.378 4.716 4.340 -0.003 0.000 0.271 58 L C 0.815 177.715 176.870 0.049 0.000 1.148 58 L CA -0.055 54.803 54.840 0.030 0.000 0.825 58 L CB 0.809 42.883 42.059 0.026 0.000 1.117 58 L HN 0.403 nan 8.230 nan 0.000 0.456 59 S N 1.909 117.649 115.700 0.067 0.000 2.568 59 S HA 0.247 4.715 4.470 -0.003 0.000 0.282 59 S C 0.105 174.754 174.600 0.081 0.000 1.338 59 S CA -0.844 57.407 58.200 0.085 0.000 1.045 59 S CB 0.921 64.180 63.200 0.099 0.000 0.873 59 S HN 0.540 nan 8.310 nan 0.000 0.516 60 V N 3.638 123.611 119.914 0.098 0.000 2.637 60 V HA 0.385 4.503 4.120 -0.003 0.000 0.296 60 V C -0.112 175.931 176.094 -0.085 0.000 1.046 60 V CA -0.235 62.107 62.300 0.069 0.000 1.066 60 V CB 0.372 32.297 31.823 0.171 0.000 0.968 60 V HN 0.905 nan 8.190 nan 0.000 0.483 61 R N 5.325 125.675 120.500 -0.251 0.000 2.363 61 R HA 0.643 4.981 4.340 -0.003 0.000 0.297 61 R C 0.090 175.922 176.300 -0.780 0.000 1.208 61 R CA 0.374 56.197 56.100 -0.462 0.000 1.121 61 R CB 0.923 31.145 30.300 -0.132 0.000 1.124 61 R HN 1.279 nan 8.270 nan 0.000 0.561 62 G N 0.118 107.965 108.800 -1.589 0.000 2.353 62 G HA2 0.280 4.239 3.960 -0.003 0.000 0.424 62 G HA3 0.280 4.239 3.960 -0.003 0.000 0.424 62 G C -0.021 174.780 174.900 -0.163 0.000 1.320 62 G CA 0.070 44.688 45.100 -0.803 0.000 0.995 62 G HN 0.759 nan 8.290 nan 0.000 0.580 63 G N -1.136 107.772 108.800 0.181 0.000 2.569 63 G HA2 0.095 4.053 3.960 -0.003 0.000 0.259 63 G HA3 0.095 4.053 3.960 -0.003 0.000 0.259 63 G C 0.129 175.125 174.900 0.159 0.000 1.263 63 G CA 0.398 45.539 45.100 0.068 0.000 0.928 63 G HN 1.728 nan 8.290 nan 0.000 0.572 64 I N 1.630 122.256 120.570 0.093 0.000 2.750 64 I HA 0.286 4.454 4.170 -0.003 0.000 0.279 64 I C -2.481 173.744 176.117 0.180 0.000 1.206 64 I CA -1.578 59.810 61.300 0.146 0.000 1.101 64 I CB 1.876 39.933 38.000 0.096 0.000 1.431 64 I HN 0.106 nan 8.210 nan 0.000 0.551 65 P HA 0.199 nan 4.420 nan 0.000 0.269 65 P C -0.361 176.970 177.300 0.052 0.000 1.209 65 P CA 0.188 63.339 63.100 0.085 0.000 0.776 65 P CB 0.827 32.532 31.700 0.008 0.000 0.876 66 I N 2.967 123.531 120.570 -0.008 0.000 2.359 66 I HA 0.264 4.432 4.170 -0.003 0.000 0.294 66 I C -0.044 176.001 176.117 -0.121 0.000 0.987 66 I CA -0.583 60.646 61.300 -0.119 0.000 1.225 66 I CB 0.755 38.748 38.000 -0.011 0.000 1.366 66 I HN 0.021 nan 8.210 nan 0.000 0.466 67 L N 7.253 128.338 121.223 -0.230 0.000 2.276 67 L HA 0.581 4.920 4.340 -0.003 0.000 0.286 67 L C -0.857 175.917 176.870 -0.160 0.000 1.024 67 L CA -0.427 54.263 54.840 -0.249 0.000 0.826 67 L CB 0.704 42.489 42.059 -0.456 0.000 1.211 67 L HN 0.477 nan 8.230 nan 0.000 0.422 68 F N 5.984 125.691 119.950 -0.405 0.000 2.672 68 F HA 0.422 4.947 4.527 -0.003 0.000 0.311 68 F C -2.362 172.861 175.800 -0.962 0.000 1.113 68 F CA -1.080 56.594 58.000 -0.543 0.000 0.996 68 F CB 2.452 41.205 39.000 -0.411 0.000 1.286 68 F HN 0.183 nan 8.300 nan 0.000 0.441 69 P HA 0.168 nan 4.420 nan 0.000 0.256 69 P C -0.539 176.126 177.300 -1.059 0.000 1.384 69 P CA 0.653 62.525 63.100 -2.046 0.000 0.879 69 P CB 0.040 30.020 31.700 -2.867 0.000 1.403 70 I N -4.130 115.978 120.570 -0.770 0.000 3.006 70 I HA 0.577 4.745 4.170 -0.003 0.000 0.306 70 I C -1.495 174.335 176.117 -0.479 0.000 1.250 70 I CA -1.378 59.584 61.300 -0.562 0.000 0.996 70 I CB 2.049 39.749 38.000 -0.500 0.000 1.261 70 I HN -0.370 nan 8.210 nan 0.000 0.442 71 C N 3.418 122.405 119.300 -0.521 0.000 2.379 71 C HA 0.947 5.405 4.460 -0.003 0.000 0.323 71 C C 0.836 175.501 174.990 -0.542 0.000 1.262 71 C CA 0.631 59.181 59.018 -0.780 0.000 1.581 71 C CB -0.089 26.724 27.740 -1.545 0.000 2.221 71 C HN 1.386 nan 8.230 nan 0.000 0.497 72 G N 4.569 113.162 108.800 -0.345 0.000 2.584 72 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.229 72 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.229 72 G C -0.808 173.881 174.900 -0.352 0.000 1.320 72 G CA 0.102 45.029 45.100 -0.287 0.000 0.891 72 G HN 1.131 nan 8.290 nan 0.000 0.573 73 N N -1.287 117.282 118.700 -0.219 0.000 2.619 73 N HA 0.789 5.527 4.740 -0.003 0.000 0.294 73 N C -0.387 175.058 175.510 -0.107 0.000 1.279 73 N CA -1.040 51.905 53.050 -0.175 0.000 0.867 73 N CB 1.285 39.688 38.487 -0.140 0.000 1.329 73 N HN 0.767 nan 8.380 nan 0.000 0.557 74 L N -1.212 119.972 121.223 -0.066 0.000 2.354 74 L HA 0.592 4.930 4.340 -0.003 0.000 0.269 74 L C -2.462 174.412 176.870 0.005 0.000 1.005 74 L CA -2.350 52.477 54.840 -0.021 0.000 0.819 74 L CB 2.202 44.273 42.059 0.020 0.000 1.311 74 L HN 0.410 nan 8.230 nan 0.000 0.423 75 P HA 0.046 nan 4.420 nan 0.000 0.267 75 P C -0.560 176.761 177.300 0.035 0.000 1.209 75 P CA 0.214 63.327 63.100 0.021 0.000 0.763 75 P CB 0.467 32.182 31.700 0.025 0.000 0.816 76 Q N 1.592 121.407 119.800 0.025 0.000 2.362 76 Q HA -0.258 4.080 4.340 -0.003 0.000 0.220 76 Q C 0.012 176.035 176.000 0.039 0.000 0.713 76 Q CA 1.304 57.124 55.803 0.029 0.000 1.345 76 Q CB -2.752 26.005 28.738 0.032 0.000 1.570 76 Q HN 0.610 nan 8.270 nan 0.000 0.701 77 D N 0.209 120.633 120.400 0.040 0.000 2.837 77 D HA -0.185 4.453 4.640 -0.003 0.000 0.230 77 D C 0.348 176.713 176.300 0.109 0.000 1.152 77 D CA 1.970 56.001 54.000 0.053 0.000 0.736 77 D CB -0.820 40.003 40.800 0.038 0.000 1.084 77 D HN 0.827 nan 8.370 nan 0.000 0.429 78 Q N -0.953 118.930 119.800 0.139 0.000 2.590 78 Q HA 0.682 5.020 4.340 -0.003 0.000 0.295 78 Q C -1.055 175.135 176.000 0.317 0.000 0.973 78 Q CA -1.226 54.706 55.803 0.214 0.000 0.768 78 Q CB 1.795 30.593 28.738 0.100 0.000 1.479 78 Q HN 0.123 nan 8.270 nan 0.000 0.419 79 F N -0.835 119.193 119.950 0.131 0.000 2.628 79 F HA 0.653 5.178 4.527 -0.003 0.000 0.309 79 F C -1.882 174.055 175.800 0.228 0.000 1.108 79 F CA -1.003 57.083 58.000 0.144 0.000 0.971 79 F CB 1.395 40.470 39.000 0.124 0.000 1.279 79 F HN 0.495 nan 8.300 nan 0.000 0.441 80 N N 1.274 120.045 118.700 0.117 0.000 2.473 80 N HA 0.411 5.149 4.740 -0.003 0.000 0.291 80 N C -1.685 173.952 175.510 0.211 0.000 1.083 80 N CA -0.483 52.605 53.050 0.063 0.000 0.951 80 N CB 0.938 39.471 38.487 0.076 0.000 1.164 80 N HN 0.889 nan 8.380 nan 0.000 0.480 81 H N 0.485 119.616 119.070 0.102 0.000 2.934 81 H HA 0.516 5.070 4.556 -0.003 0.000 0.340 81 H C -0.670 174.742 175.328 0.139 0.000 1.008 81 H CA -0.370 55.775 56.048 0.162 0.000 1.317 81 H CB 0.850 30.682 29.762 0.116 0.000 1.670 81 H HN 0.712 nan 8.280 nan 0.000 0.516 82 A N 3.385 125.952 122.820 -0.422 0.000 2.519 82 A HA 0.018 4.336 4.320 -0.003 0.000 0.297 82 A C 1.927 179.446 177.584 -0.107 0.000 1.472 82 A CA 1.670 53.521 52.037 -0.309 0.000 0.739 82 A CB -2.186 16.553 19.000 -0.436 0.000 1.096 82 A HN 2.297 nan 8.150 nan 0.000 0.414 83 G N -0.581 108.188 108.800 -0.051 0.000 3.078 83 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.227 83 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.227 83 G C 0.507 175.390 174.900 -0.029 0.000 1.306 83 G CA 1.032 46.114 45.100 -0.030 0.000 0.841 83 G HN 1.270 nan 8.290 nan 0.000 0.530 84 K N 1.261 121.649 120.400 -0.020 0.000 2.336 84 K HA 0.494 4.813 4.320 -0.003 0.000 0.262 84 K C 0.262 176.785 176.600 -0.129 0.000 0.992 84 K CA 0.397 56.629 56.287 -0.092 0.000 0.927 84 K CB 1.163 33.608 32.500 -0.092 0.000 0.956 84 K HN 0.396 nan 8.250 nan 0.000 0.495 85 S N 1.033 116.524 115.700 -0.347 0.000 2.501 85 S HA 0.602 5.070 4.470 -0.003 0.000 0.301 85 S C -1.505 172.702 174.600 -0.655 0.000 1.096 85 S CA -0.667 57.337 58.200 -0.326 0.000 1.063 85 S CB 0.305 63.390 63.200 -0.192 0.000 1.042 85 S HN 0.342 nan 8.310 nan 0.000 0.494 86 Y N 2.236 122.306 120.300 -0.384 0.000 2.462 86 Y HA 0.591 5.139 4.550 -0.003 0.000 0.346 86 Y C 0.285 176.142 175.900 -0.072 0.000 0.976 86 Y CA -1.107 56.817 58.100 -0.293 0.000 1.044 86 Y CB 1.298 39.449 38.460 -0.515 0.000 1.230 86 Y HN 0.416 nan 8.280 nan 0.000 0.455 87 R N 3.310 123.916 120.500 0.177 0.000 2.294 87 R HA 0.625 4.963 4.340 -0.003 0.000 0.319 87 R C -1.451 175.008 176.300 0.265 0.000 0.984 87 R CA -0.708 55.504 56.100 0.186 0.000 0.861 87 R CB 1.271 31.631 30.300 0.099 0.000 1.104 87 R HN 0.716 nan 8.270 nan 0.000 0.451 88 L N 2.774 124.141 121.223 0.239 0.000 2.438 88 L HA 0.427 4.765 4.340 -0.003 0.000 0.270 88 L C 0.077 176.987 176.870 0.067 0.000 0.972 88 L CA -0.702 54.243 54.840 0.176 0.000 0.831 88 L CB 2.547 44.689 42.059 0.138 0.000 1.273 88 L HN 0.352 nan 8.230 nan 0.000 0.405 89 K N 1.577 122.008 120.400 0.051 0.000 2.180 89 K HA 0.151 4.469 4.320 -0.003 0.000 0.251 89 K C -0.093 176.459 176.600 -0.080 0.000 1.014 89 K CA -0.521 55.767 56.287 0.002 0.000 0.913 89 K CB 0.590 33.111 32.500 0.035 0.000 1.008 89 K HN 0.517 nan 8.250 nan 0.000 0.490 90 Q N 1.452 121.175 119.800 -0.128 0.000 2.247 90 Q HA -0.126 4.212 4.340 -0.003 0.000 0.288 90 Q C -0.833 174.997 176.000 -0.284 0.000 1.079 90 Q CA 0.967 56.594 55.803 -0.293 0.000 0.932 90 Q CB -0.206 28.316 28.738 -0.361 0.000 1.133 90 Q HN 0.739 nan 8.270 nan 0.000 0.377 91 H N 1.295 120.241 119.070 -0.208 0.000 3.270 91 H HA -0.234 4.320 4.556 -0.003 0.000 0.215 91 H C 0.719 175.864 175.328 -0.304 0.000 1.133 91 H CA 0.162 56.053 56.048 -0.262 0.000 1.150 91 H CB -1.534 28.132 29.762 -0.159 0.000 1.166 91 H HN 1.151 nan 8.280 nan 0.000 0.315 92 G N 0.165 108.814 108.800 -0.253 0.000 2.525 92 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.248 92 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.248 92 G C 0.254 175.013 174.900 -0.235 0.000 1.238 92 G CA 0.688 45.506 45.100 -0.471 0.000 0.926 92 G HN 0.637 nan 8.290 nan 0.000 0.574 93 F N -1.837 118.093 119.950 -0.034 0.000 2.871 93 F HA 0.741 5.266 4.527 -0.003 0.000 0.344 93 F C 2.213 178.077 175.800 0.106 0.000 1.078 93 F CA 0.812 58.840 58.000 0.046 0.000 1.149 93 F CB -0.668 38.365 39.000 0.056 0.000 1.087 93 F HN 0.895 nan 8.300 nan 0.000 0.557 94 A N 2.899 125.861 122.820 0.237 0.000 1.917 94 A HA -0.222 4.096 4.320 -0.003 0.000 0.219 94 A C 2.519 180.355 177.584 0.419 0.000 1.182 94 A CA 2.275 54.536 52.037 0.372 0.000 0.633 94 A CB -0.837 18.328 19.000 0.275 0.000 0.819 94 A HN 0.531 nan 8.150 nan 0.000 0.448 95 R N -0.522 120.125 120.500 0.247 0.000 2.120 95 R HA -0.121 4.217 4.340 -0.003 0.000 0.234 95 R C 0.256 176.690 176.300 0.223 0.000 1.123 95 R CA 1.726 57.946 56.100 0.200 0.000 0.975 95 R CB -0.651 29.719 30.300 0.116 0.000 0.866 95 R HN 0.402 nan 8.270 nan 0.000 0.446 96 D N 0.779 121.320 120.400 0.235 0.000 2.339 96 D HA 0.176 4.814 4.640 -0.003 0.000 0.217 96 D C 0.418 176.842 176.300 0.207 0.000 1.050 96 D CA 0.321 54.442 54.000 0.202 0.000 0.856 96 D CB 0.346 41.256 40.800 0.183 0.000 0.922 96 D HN 0.223 nan 8.370 nan 0.000 0.518 97 L N 1.207 122.595 121.223 0.274 0.000 2.323 97 L HA 0.409 4.747 4.340 -0.003 0.000 0.265 97 L C -2.425 174.632 176.870 0.312 0.000 1.012 97 L CA -2.157 52.820 54.840 0.228 0.000 0.820 97 L CB 2.589 44.749 42.059 0.169 0.000 1.334 97 L HN -0.306 nan 8.230 nan 0.000 0.427 98 P HA 0.138 nan 4.420 nan 0.000 0.284 98 P C -1.617 175.856 177.300 0.287 0.000 1.253 98 P CA -0.388 62.866 63.100 0.257 0.000 0.800 98 P CB 0.728 32.508 31.700 0.133 0.000 0.961 99 W N 1.190 122.492 121.300 0.002 0.000 2.578 99 W HA 0.406 5.065 4.660 -0.003 0.000 0.353 99 W C 0.380 176.883 176.519 -0.027 0.000 1.088 99 W CA -0.425 56.908 57.345 -0.020 0.000 1.235 99 W CB 0.926 30.366 29.460 -0.034 0.000 1.362 99 W HN 0.317 nan 8.180 nan 0.000 0.592 100 E N 0.519 120.829 120.200 0.182 0.000 2.202 100 E HA 0.468 4.816 4.350 -0.003 0.000 0.272 100 E C -1.147 175.495 176.600 0.071 0.000 0.951 100 E CA -1.099 55.356 56.400 0.090 0.000 0.813 100 E CB 2.013 31.735 29.700 0.037 0.000 1.151 100 E HN 0.008 nan 8.360 nan 0.000 0.398 101 V N 3.701 123.619 119.914 0.006 0.000 2.455 101 V HA 0.085 4.203 4.120 -0.003 0.000 0.273 101 V C 0.761 176.850 176.094 -0.008 0.000 1.045 101 V CA 0.098 62.364 62.300 -0.058 0.000 0.976 101 V CB 0.041 31.743 31.823 -0.201 0.000 0.993 101 V HN 0.668 nan 8.190 nan 0.000 0.475 102 I N 1.906 122.485 120.570 0.015 0.000 3.936 102 I HA 0.799 4.967 4.170 -0.003 0.000 0.330 102 I C 0.495 176.628 176.117 0.027 0.000 1.509 102 I CA -0.078 61.238 61.300 0.026 0.000 1.126 102 I CB 0.525 38.548 38.000 0.038 0.000 1.115 102 I HN 0.618 nan 8.210 nan 0.000 0.424 103 G N 1.084 109.892 108.800 0.013 0.000 2.411 103 G HA2 0.438 4.396 3.960 -0.003 0.000 0.295 103 G HA3 0.438 4.396 3.960 -0.003 0.000 0.295 103 G C -2.289 172.614 174.900 0.006 0.000 1.542 103 G CA -0.534 44.578 45.100 0.020 0.000 0.814 103 G HN 0.302 nan 8.290 nan 0.000 0.557 104 Q N -0.112 119.699 119.800 0.020 0.000 2.378 104 Q HA 0.482 4.820 4.340 -0.003 0.000 0.262 104 Q C -1.772 174.246 176.000 0.030 0.000 0.978 104 Q CA -0.492 55.324 55.803 0.023 0.000 0.918 104 Q CB 2.020 30.779 28.738 0.036 0.000 1.415 104 Q HN 0.625 nan 8.270 nan 0.000 0.409 105 Q N 1.078 120.895 119.800 0.029 0.000 2.389 105 Q HA 0.485 4.823 4.340 -0.003 0.000 0.277 105 Q C -1.073 174.942 176.000 0.024 0.000 1.082 105 Q CA -0.567 55.250 55.803 0.025 0.000 0.810 105 Q CB 2.793 31.544 28.738 0.020 0.000 1.374 105 Q HN 0.617 nan 8.270 nan 0.000 0.422 106 T N 0.037 114.604 114.554 0.021 0.000 3.672 106 T HA 0.079 4.427 4.350 -0.003 0.000 0.296 106 T C 0.205 174.912 174.700 0.012 0.000 0.979 106 T CA 0.091 62.202 62.100 0.019 0.000 1.013 106 T CB 0.314 69.197 68.868 0.025 0.000 1.184 106 T HN 0.692 nan 8.240 nan 0.000 0.477 107 Q N -0.451 119.353 119.800 0.008 0.000 2.389 107 Q HA 0.211 4.549 4.340 -0.003 0.000 0.201 107 Q C 0.719 176.718 176.000 -0.001 0.000 0.956 107 Q CA 0.400 56.205 55.803 0.004 0.000 0.871 107 Q CB 0.174 28.914 28.738 0.003 0.000 0.990 107 Q HN 0.204 nan 8.270 nan 0.000 0.554 108 D N 0.888 121.286 120.400 -0.005 0.000 2.350 108 D HA 0.123 4.762 4.640 -0.003 0.000 0.213 108 D C -0.370 175.923 176.300 -0.013 0.000 1.031 108 D CA 0.539 54.532 54.000 -0.011 0.000 0.861 108 D CB 0.347 41.138 40.800 -0.017 0.000 0.926 108 D HN 0.461 nan 8.370 nan 0.000 0.520 109 N N -1.005 117.690 118.700 -0.007 0.000 3.514 109 N HA 0.207 4.946 4.740 -0.003 0.000 0.268 109 N C -1.650 173.860 175.510 0.001 0.000 1.391 109 N CA -0.833 52.213 53.050 -0.008 0.000 0.821 109 N CB 0.464 38.941 38.487 -0.016 0.000 1.563 109 N HN -0.168 nan 8.380 nan 0.000 0.426 110 A N -0.017 122.803 122.820 0.001 0.000 2.310 110 A HA 0.674 4.992 4.320 -0.003 0.000 0.300 110 A C -0.181 177.410 177.584 0.011 0.000 1.269 110 A CA -0.343 51.700 52.037 0.010 0.000 0.909 110 A CB -0.210 18.795 19.000 0.009 0.000 1.144 110 A HN 0.670 nan 8.150 nan 0.000 0.540 111 R N 3.562 124.074 120.500 0.021 0.000 2.476 111 R HA 0.536 4.874 4.340 -0.003 0.000 0.305 111 R C -1.900 174.420 176.300 0.033 0.000 0.965 111 R CA -0.622 55.497 56.100 0.032 0.000 0.867 111 R CB 1.030 31.347 30.300 0.028 0.000 1.176 111 R HN 0.563 nan 8.270 nan 0.000 0.447 112 L N 4.058 125.308 121.223 0.045 0.000 2.333 112 L HA 0.502 4.840 4.340 -0.003 0.000 0.280 112 L C -1.379 175.551 176.870 0.100 0.000 1.004 112 L CA -0.414 54.420 54.840 -0.010 0.000 0.820 112 L CB 1.764 43.734 42.059 -0.149 0.000 1.247 112 L HN 0.755 nan 8.230 nan 0.000 0.416 113 D N 5.419 125.857 120.400 0.063 0.000 2.349 113 D HA 0.535 5.173 4.640 -0.003 0.000 0.232 113 D C -0.294 176.087 176.300 0.135 0.000 1.071 113 D CA 0.018 54.103 54.000 0.143 0.000 0.832 113 D CB 1.607 42.469 40.800 0.104 0.000 1.086 113 D HN 0.336 nan 8.370 nan 0.000 0.504 114 L N 1.611 122.996 121.223 0.270 0.000 2.330 114 L HA 0.635 4.973 4.340 -0.003 0.000 0.271 114 L C 0.214 177.318 176.870 0.390 0.000 1.013 114 L CA -1.052 53.968 54.840 0.300 0.000 0.816 114 L CB 2.126 44.383 42.059 0.329 0.000 1.287 114 L HN 0.123 nan 8.230 nan 0.000 0.435 115 R N 2.102 122.786 120.500 0.306 0.000 2.628 115 R HA 0.661 4.999 4.340 -0.003 0.000 0.288 115 R C -2.041 174.151 176.300 -0.179 0.000 0.980 115 R CA -0.721 55.433 56.100 0.091 0.000 0.891 115 R CB 2.004 32.315 30.300 0.018 0.000 1.188 115 R HN 0.462 nan 8.270 nan 0.000 0.450 116 L N 3.079 123.943 121.223 -0.598 0.000 2.372 116 L HA 0.476 4.814 4.340 -0.003 0.000 0.274 116 L C -1.258 175.341 176.870 -0.451 0.000 0.988 116 L CA 0.023 54.332 54.840 -0.886 0.000 0.833 116 L CB 1.803 42.684 42.059 -1.964 0.000 1.236 116 L HN 0.670 nan 8.230 nan 0.000 0.410 117 S N 2.740 118.183 115.700 -0.427 0.000 2.537 117 S HA 0.639 5.107 4.470 -0.003 0.000 0.301 117 S C -0.441 173.683 174.600 -0.793 0.000 1.092 117 S CA -0.473 57.368 58.200 -0.599 0.000 1.048 117 S CB 0.496 63.387 63.200 -0.516 0.000 1.053 117 S HN 0.872 nan 8.310 nan 0.000 0.501 118 H N 1.959 120.329 119.070 -1.167 0.000 2.822 118 H HA 0.597 5.151 4.556 -0.003 0.000 0.373 118 H C 0.186 175.286 175.328 -0.379 0.000 1.223 118 H CA 0.042 55.535 56.048 -0.925 0.000 1.436 118 H CB 0.233 29.503 29.762 -0.819 0.000 1.439 118 H HN 0.707 nan 8.280 nan 0.000 0.618 119 N N -0.755 117.891 118.700 -0.090 0.000 3.106 119 N HA 0.091 4.829 4.740 -0.003 0.000 0.253 119 N C -0.353 175.159 175.510 0.004 0.000 1.506 119 N CA -0.604 52.405 53.050 -0.068 0.000 0.876 119 N CB 0.381 38.792 38.487 -0.127 0.000 1.452 119 N HN 0.548 nan 8.380 nan 0.000 0.542 120 D N -0.004 120.390 120.400 -0.009 0.000 2.133 120 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 120 D C 1.628 177.925 176.300 -0.005 0.000 0.997 120 D CA 2.324 56.324 54.000 0.000 0.000 0.840 120 D CB -0.558 40.237 40.800 -0.007 0.000 0.947 120 D HN 0.681 nan 8.370 nan 0.000 0.452 121 A N 0.023 122.825 122.820 -0.030 0.000 1.969 121 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 121 A C 2.358 179.901 177.584 -0.068 0.000 1.169 121 A CA 1.894 53.908 52.037 -0.037 0.000 0.635 121 A CB -0.675 18.294 19.000 -0.050 0.000 0.810 121 A HN 0.228 nan 8.150 nan 0.000 0.445 122 T N -0.767 113.714 114.554 -0.122 0.000 2.896 122 T HA 0.001 4.350 4.350 -0.003 0.000 0.263 122 T C 1.611 176.349 174.700 0.063 0.000 1.050 122 T CA 1.052 63.012 62.100 -0.233 0.000 1.140 122 T CB -0.261 68.456 68.868 -0.252 0.000 0.877 122 T HN 0.182 nan 8.240 nan 0.000 0.457 123 L N 1.369 122.643 121.223 0.086 0.000 2.275 123 L HA 0.158 4.496 4.340 -0.003 0.000 0.215 123 L C 2.214 179.163 176.870 0.131 0.000 1.119 123 L CA 1.464 56.358 54.840 0.090 0.000 0.790 123 L CB -0.564 41.508 42.059 0.023 0.000 0.919 123 L HN 0.342 nan 8.230 nan 0.000 0.443 124 E N -1.257 119.021 120.200 0.131 0.000 2.358 124 E HA -0.051 4.297 4.350 -0.003 0.000 0.195 124 E C 1.743 178.507 176.600 0.274 0.000 1.010 124 E CA 0.749 57.242 56.400 0.155 0.000 0.856 124 E CB 0.213 29.958 29.700 0.076 0.000 0.795 124 E HN 0.450 nan 8.360 nan 0.000 0.504 125 A N -0.285 122.737 122.820 0.336 0.000 2.358 125 A HA 0.212 4.530 4.320 -0.003 0.000 0.223 125 A C -0.030 177.952 177.584 0.664 0.000 1.218 125 A CA -0.299 52.021 52.037 0.473 0.000 0.942 125 A CB 0.600 19.837 19.000 0.395 0.000 1.005 125 A HN 0.242 nan 8.150 nan 0.000 0.514 126 F N 1.031 121.169 119.950 0.314 0.000 3.361 126 F HA 0.363 4.888 4.527 -0.003 0.000 0.390 126 F C -2.715 173.122 175.800 0.062 0.000 1.251 126 F CA -2.233 55.929 58.000 0.269 0.000 1.260 126 F CB 1.982 41.256 39.000 0.457 0.000 1.847 126 F HN -0.072 nan 8.300 nan 0.000 0.673 127 P HA 0.073 nan 4.420 nan 0.000 0.251 127 P C -1.075 175.484 177.300 -1.235 0.000 1.624 127 P CA 0.712 63.338 63.100 -0.791 0.000 0.907 127 P CB -0.842 30.357 31.700 -0.835 0.000 1.867 128 F N -0.107 119.568 119.950 -0.457 0.000 2.561 128 F HA 0.462 4.987 4.527 -0.003 0.000 0.313 128 F C 0.569 176.241 175.800 -0.214 0.000 1.126 128 F CA -1.357 56.414 58.000 -0.381 0.000 0.918 128 F CB 1.481 40.133 39.000 -0.579 0.000 1.199 128 F HN -0.116 nan 8.300 nan 0.000 0.444 129 A N 4.199 126.886 122.820 -0.221 0.000 3.048 129 A HA 0.346 4.664 4.320 -0.003 0.000 0.264 129 A C -0.239 177.234 177.584 -0.184 0.000 1.796 129 A CA -0.288 51.310 52.037 -0.732 0.000 1.445 129 A CB -1.750 16.877 19.000 -0.622 0.000 1.074 129 A HN 0.566 nan 8.150 nan 0.000 0.621 130 F N -0.255 119.782 119.950 0.145 0.000 2.406 130 F HA 0.684 5.209 4.527 -0.003 0.000 0.327 130 F C 0.111 176.074 175.800 0.271 0.000 1.153 130 F CA -1.064 57.095 58.000 0.265 0.000 1.218 130 F CB 0.741 40.009 39.000 0.447 0.000 1.215 130 F HN 0.373 nan 8.300 nan 0.000 0.570 131 E N 2.803 123.141 120.200 0.231 0.000 2.287 131 E HA 0.469 4.817 4.350 -0.003 0.000 0.274 131 E C -2.248 174.397 176.600 0.077 0.000 0.896 131 E CA -0.778 55.643 56.400 0.035 0.000 0.788 131 E CB 1.346 31.039 29.700 -0.012 0.000 1.244 131 E HN 0.679 nan 8.360 nan 0.000 0.408 132 L N 4.148 125.357 121.223 -0.023 0.000 2.341 132 L HA 0.521 4.859 4.340 -0.003 0.000 0.278 132 L C -0.806 176.058 176.870 -0.010 0.000 1.005 132 L CA -1.037 53.761 54.840 -0.071 0.000 0.818 132 L CB 1.783 43.596 42.059 -0.410 0.000 1.259 132 L HN 0.422 nan 8.230 nan 0.000 0.418 133 V N 0.024 120.081 119.914 0.237 0.000 2.409 133 V HA 0.651 4.769 4.120 -0.003 0.000 0.290 133 V C -0.844 175.608 176.094 0.596 0.000 1.017 133 V CA -0.575 61.908 62.300 0.306 0.000 0.841 133 V CB 1.334 33.272 31.823 0.191 0.000 1.003 133 V HN 0.374 nan 8.190 nan 0.000 0.426 134 F N 2.384 122.498 119.950 0.274 0.000 2.450 134 F HA 0.785 5.310 4.527 -0.003 0.000 0.332 134 F C 0.645 176.473 175.800 0.046 0.000 1.093 134 F CA -1.111 56.953 58.000 0.107 0.000 1.003 134 F CB 2.186 41.192 39.000 0.009 0.000 1.151 134 F HN 0.658 nan 8.300 nan 0.000 0.474 135 S N 2.946 118.693 115.700 0.078 0.000 2.498 135 S HA 0.606 5.074 4.470 -0.003 0.000 0.317 135 S C -1.536 173.030 174.600 -0.057 0.000 1.090 135 S CA -0.352 57.899 58.200 0.085 0.000 1.089 135 S CB 0.027 63.263 63.200 0.061 0.000 0.997 135 S HN 0.334 nan 8.310 nan 0.000 0.470 136 Y N 3.295 123.608 120.300 0.022 0.000 2.342 136 Y HA 0.463 5.011 4.550 -0.004 0.000 0.338 136 Y C 0.456 176.324 175.900 -0.054 0.000 0.965 136 Y CA -0.735 57.348 58.100 -0.028 0.000 1.159 136 Y CB 1.146 39.575 38.460 -0.053 0.000 1.157 136 Y HN 0.520 nan 8.280 nan 0.000 0.486 137 Q N 3.610 123.438 119.800 0.047 0.000 2.333 137 Q HA 0.553 4.891 4.340 -0.003 0.000 0.268 137 Q C -1.498 174.475 176.000 -0.045 0.000 1.007 137 Q CA -0.988 54.813 55.803 -0.003 0.000 0.810 137 Q CB 2.816 31.538 28.738 -0.026 0.000 1.264 137 Q HN 0.607 nan 8.270 nan 0.000 0.452 138 L N 3.005 124.198 121.223 -0.050 0.000 2.305 138 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 138 L C -1.157 175.695 176.870 -0.031 0.000 1.013 138 L CA 0.124 54.917 54.840 -0.079 0.000 0.819 138 L CB 1.434 43.431 42.059 -0.103 0.000 1.227 138 L HN 0.704 nan 8.230 nan 0.000 0.417 139 Q N 4.051 123.845 119.800 -0.010 0.000 2.377 139 Q HA 0.566 4.904 4.340 -0.003 0.000 0.279 139 Q C 0.515 176.524 176.000 0.015 0.000 1.049 139 Q CA -0.060 55.742 55.803 -0.002 0.000 0.825 139 Q CB 1.946 30.677 28.738 -0.011 0.000 1.401 139 Q HN 0.923 nan 8.270 nan 0.000 0.404 140 G N 2.589 111.368 108.800 -0.035 0.000 2.702 140 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.342 140 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.342 140 G C 0.270 175.061 174.900 -0.182 0.000 1.258 140 G CA 0.832 45.858 45.100 -0.123 0.000 0.990 140 G HN 0.841 nan 8.290 nan 0.000 0.548 141 H N 1.385 120.543 119.070 0.148 0.000 2.472 141 H HA 0.513 5.067 4.556 -0.003 0.000 0.287 141 H C 0.778 176.320 175.328 0.357 0.000 1.112 141 H CA 0.707 56.880 56.048 0.209 0.000 1.021 141 H CB -0.114 29.701 29.762 0.089 0.000 1.635 141 H HN 0.704 nan 8.280 nan 0.000 0.559 142 S N 0.417 116.380 115.700 0.438 0.000 2.618 142 S HA 0.519 4.987 4.470 -0.003 0.000 0.277 142 S C -1.200 173.497 174.600 0.160 0.000 1.138 142 S CA -0.970 57.493 58.200 0.437 0.000 0.844 142 S CB 2.799 66.141 63.200 0.237 0.000 1.127 142 S HN 0.082 nan 8.310 nan 0.000 0.474 143 L N 1.431 122.676 121.223 0.037 0.000 2.376 143 L HA 0.688 5.026 4.340 -0.003 0.000 0.275 143 L C -0.491 176.393 176.870 0.023 0.000 0.987 143 L CA -0.479 54.245 54.840 -0.194 0.000 0.828 143 L CB 1.673 43.348 42.059 -0.641 0.000 1.249 143 L HN 0.964 nan 8.230 nan 0.000 0.409 144 R N 5.672 126.143 120.500 -0.049 0.000 2.494 144 R HA 0.745 5.083 4.340 -0.003 0.000 0.305 144 R C -1.531 174.700 176.300 -0.115 0.000 0.959 144 R CA -0.624 55.424 56.100 -0.086 0.000 0.864 144 R CB 1.241 31.473 30.300 -0.112 0.000 1.159 144 R HN 0.770 nan 8.270 nan 0.000 0.446 145 I N 3.302 123.752 120.570 -0.199 0.000 2.436 145 I HA 0.325 4.493 4.170 -0.003 0.000 0.289 145 I C -0.465 175.491 176.117 -0.268 0.000 1.010 145 I CA -0.761 60.336 61.300 -0.338 0.000 1.098 145 I CB 2.193 39.868 38.000 -0.543 0.000 1.266 145 I HN 0.513 nan 8.210 nan 0.000 0.434 146 E N 5.794 125.869 120.200 -0.208 0.000 2.183 146 E HA 0.525 4.873 4.350 -0.003 0.000 0.271 146 E C -1.306 175.198 176.600 -0.161 0.000 0.919 146 E CA -0.922 55.428 56.400 -0.082 0.000 0.781 146 E CB 2.180 31.878 29.700 -0.004 0.000 1.140 146 E HN 0.428 nan 8.360 nan 0.000 0.402 147 Q N 1.490 121.197 119.800 -0.155 0.000 2.377 147 Q HA 0.511 4.849 4.340 -0.003 0.000 0.271 147 Q C -0.863 175.161 176.000 0.039 0.000 1.077 147 Q CA -0.699 54.974 55.803 -0.217 0.000 0.820 147 Q CB 2.572 30.983 28.738 -0.544 0.000 1.347 147 Q HN 0.287 nan 8.270 nan 0.000 0.444 148 R N 1.811 122.403 120.500 0.155 0.000 2.483 148 R HA 0.519 4.857 4.340 -0.003 0.000 0.303 148 R C -1.428 174.945 176.300 0.121 0.000 0.987 148 R CA -0.633 55.543 56.100 0.126 0.000 0.881 148 R CB 0.678 31.054 30.300 0.126 0.000 1.177 148 R HN 0.618 nan 8.270 nan 0.000 0.451 149 I N 3.920 124.509 120.570 0.032 0.000 2.312 149 I HA 0.398 4.566 4.170 -0.003 0.000 0.290 149 I C 0.064 176.156 176.117 -0.042 0.000 1.008 149 I CA -0.093 61.150 61.300 -0.094 0.000 1.226 149 I CB 1.686 39.453 38.000 -0.388 0.000 1.371 149 I HN 0.603 nan 8.210 nan 0.000 0.468 150 A N 4.878 127.709 122.820 0.019 0.000 2.340 150 A HA 0.760 5.079 4.320 -0.003 0.000 0.331 150 A C -0.473 177.162 177.584 0.085 0.000 1.140 150 A CA -0.615 51.455 52.037 0.056 0.000 0.801 150 A CB 0.980 20.023 19.000 0.071 0.000 1.234 150 A HN 0.594 nan 8.150 nan 0.000 0.469 151 N N 1.955 120.691 118.700 0.061 0.000 2.518 151 N HA 0.373 5.111 4.740 -0.003 0.000 0.254 151 N C -0.598 174.884 175.510 -0.046 0.000 0.979 151 N CA -0.421 52.652 53.050 0.038 0.000 0.930 151 N CB 0.558 39.063 38.487 0.029 0.000 1.152 151 N HN 0.502 nan 8.380 nan 0.000 0.505 152 L N 1.868 123.060 121.223 -0.051 0.000 2.728 152 L HA 0.444 4.782 4.340 -0.003 0.000 0.235 152 L C 1.161 177.856 176.870 -0.292 0.000 1.197 152 L CA -0.466 54.326 54.840 -0.080 0.000 0.992 152 L CB -0.067 42.037 42.059 0.075 0.000 1.263 152 L HN 0.472 nan 8.230 nan 0.000 0.484 153 G N -0.529 108.013 108.800 -0.431 0.000 2.820 153 G HA2 0.236 4.194 3.960 -0.003 0.000 0.291 153 G HA3 0.236 4.194 3.960 -0.003 0.000 0.291 153 G C 0.133 174.604 174.900 -0.715 0.000 1.323 153 G CA -0.161 44.672 45.100 -0.444 0.000 1.055 153 G HN 0.229 nan 8.290 nan 0.000 0.520 154 D N -1.881 118.338 120.400 -0.302 0.000 2.339 154 D HA 0.027 4.665 4.640 -0.003 0.000 0.217 154 D C 0.520 176.826 176.300 0.009 0.000 1.050 154 D CA 0.112 54.058 54.000 -0.091 0.000 0.856 154 D CB 0.172 41.036 40.800 0.107 0.000 0.922 154 D HN 0.607 nan 8.370 nan 0.000 0.518 155 Q N -0.520 119.296 119.800 0.025 0.000 2.416 155 Q HA 0.467 4.805 4.340 -0.003 0.000 0.281 155 Q C -0.386 175.733 176.000 0.199 0.000 1.067 155 Q CA -1.097 54.783 55.803 0.128 0.000 0.809 155 Q CB 1.822 30.665 28.738 0.175 0.000 1.418 155 Q HN -0.233 nan 8.270 nan 0.000 0.411 159 F N -2.066 117.461 119.950 -0.706 0.000 2.842 159 F HA 0.753 5.278 4.527 -0.003 0.000 0.319 159 F C -1.917 173.611 175.800 -0.455 0.000 1.159 159 F CA -0.601 57.072 58.000 -0.546 0.000 0.902 159 F CB 1.144 39.931 39.000 -0.355 0.000 1.311 159 F HN 0.293 nan 8.300 nan 0.000 0.453 160 S N 1.386 116.792 115.700 -0.491 0.000 2.541 160 S HA 0.830 5.298 4.470 -0.003 0.000 0.280 160 S C -2.127 172.440 174.600 -0.054 0.000 1.112 160 S CA -0.568 57.363 58.200 -0.449 0.000 0.925 160 S CB 1.836 64.776 63.200 -0.434 0.000 1.067 160 S HN 0.881 nan 8.310 nan 0.000 0.479 161 L N 2.558 123.787 121.223 0.010 0.000 2.408 161 L HA 0.955 5.293 4.340 -0.003 0.000 0.268 161 L C -0.291 176.622 176.870 0.071 0.000 0.986 161 L CA 0.178 55.114 54.840 0.161 0.000 0.820 161 L CB 1.518 43.814 42.059 0.396 0.000 1.303 161 L HN 0.753 nan 8.230 nan 0.000 0.411 162 G N 2.815 111.539 108.800 -0.126 0.000 2.690 162 G HA2 0.636 4.594 3.960 -0.003 0.000 0.293 162 G HA3 0.636 4.594 3.960 -0.003 0.000 0.293 162 G C -2.042 172.685 174.900 -0.288 0.000 1.399 162 G CA -0.437 44.594 45.100 -0.114 0.000 0.890 162 G HN 0.327 nan 8.290 nan 0.000 0.485 163 F N -0.279 119.756 119.950 0.141 0.000 2.482 163 F HA 0.440 4.965 4.527 -0.003 0.000 0.331 163 F C 0.383 176.310 175.800 0.212 0.000 1.115 163 F CA -0.597 57.502 58.000 0.164 0.000 0.955 163 F CB 2.658 41.762 39.000 0.173 0.000 1.136 163 F HN 0.604 nan 8.300 nan 0.000 0.452 164 H N 3.798 122.975 119.070 0.177 0.000 2.412 164 H HA 0.293 4.847 4.556 -0.003 0.000 0.239 164 H C -2.467 172.822 175.328 -0.065 0.000 1.388 164 H CA -2.563 53.519 56.048 0.057 0.000 1.148 164 H CB 0.281 30.021 29.762 -0.036 0.000 1.637 164 H HN 0.202 nan 8.280 nan 0.000 0.542 165 P HA -0.114 nan 4.420 nan 0.000 0.265 165 P C -1.018 176.025 177.300 -0.428 0.000 1.193 165 P CA 0.394 63.305 63.100 -0.314 0.000 0.765 165 P CB 0.682 31.898 31.700 -0.806 0.000 0.823 166 Y N 2.755 122.874 120.300 -0.301 0.000 2.717 166 Y HA 0.303 4.851 4.550 -0.004 0.000 0.329 166 Y C 0.446 176.311 175.900 -0.058 0.000 1.017 166 Y CA -0.678 57.343 58.100 -0.132 0.000 1.275 166 Y CB 0.070 38.485 38.460 -0.075 0.000 1.109 166 Y HN 0.199 nan 8.280 nan 0.000 0.511 167 F N 2.711 122.879 119.950 0.364 0.000 2.412 167 F HA 0.151 4.677 4.527 -0.002 0.000 0.348 167 F C 0.275 176.329 175.800 0.423 0.000 1.102 167 F CA -1.111 57.122 58.000 0.388 0.000 1.196 167 F CB 0.182 39.452 39.000 0.450 0.000 1.144 167 F HN 0.291 nan 8.300 nan 0.000 0.541 168 F N 3.522 123.758 119.950 0.477 0.000 2.572 168 F HA 0.287 4.811 4.527 -0.004 0.000 0.370 168 F C 0.060 176.038 175.800 0.296 0.000 1.103 168 F CA -0.517 57.701 58.000 0.364 0.000 1.286 168 F CB 0.272 39.431 39.000 0.265 0.000 1.105 168 F HN 0.463 nan 8.300 nan 0.000 0.583 169 C N 8.641 127.671 119.300 -0.450 0.000 3.080 169 C HA 0.327 4.785 4.460 -0.003 0.000 0.388 169 C C 0.647 175.335 174.990 -0.504 0.000 1.079 169 C CA -0.773 58.012 59.018 -0.388 0.000 1.289 169 C CB 0.025 27.646 27.740 -0.198 0.000 1.702 169 C HN 1.129 nan 8.230 nan 0.000 0.516 170 R N 1.991 122.169 120.500 -0.537 0.000 2.051 170 R HA 0.193 4.531 4.340 -0.003 0.000 0.218 170 R C 0.311 176.494 176.300 -0.195 0.000 1.188 170 R CA 0.658 56.554 56.100 -0.341 0.000 0.992 170 R CB 0.071 30.212 30.300 -0.264 0.000 0.883 170 R HN 0.659 nan 8.270 nan 0.000 0.444 171 E N 2.284 122.400 120.200 -0.141 0.000 1.814 171 E HA 0.018 4.366 4.350 -0.003 0.000 0.264 171 E C 0.032 176.576 176.600 -0.093 0.000 1.179 171 E CA 0.178 56.525 56.400 -0.089 0.000 0.972 171 E CB 1.199 30.870 29.700 -0.048 0.000 1.077 171 E HN 0.310 nan 8.360 nan 0.000 0.417 172 K N 0.989 121.318 120.400 -0.119 0.000 2.155 172 K HA -0.090 4.228 4.320 -0.003 0.000 0.203 172 K C 1.806 178.354 176.600 -0.085 0.000 1.052 172 K CA 0.215 56.426 56.287 -0.127 0.000 0.948 172 K CB 0.077 32.478 32.500 -0.166 0.000 0.728 172 K HN 0.143 nan 8.250 nan 0.000 0.448 173 L N 1.068 122.251 121.223 -0.067 0.000 2.013 173 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 173 L C 2.010 178.864 176.870 -0.028 0.000 1.073 173 L CA 1.952 56.764 54.840 -0.046 0.000 0.753 173 L CB -0.908 41.127 42.059 -0.039 0.000 0.890 173 L HN 0.214 nan 8.230 nan 0.000 0.432 174 G N -0.675 108.114 108.800 -0.019 0.000 2.848 174 G HA2 0.030 3.988 3.960 -0.003 0.000 0.208 174 G HA3 0.030 3.988 3.960 -0.003 0.000 0.208 174 G C 0.743 175.655 174.900 0.021 0.000 1.152 174 G CA -0.330 44.770 45.100 -0.000 0.000 0.789 174 G HN 0.218 nan 8.290 nan 0.000 0.531 175 I N 2.210 122.789 120.570 0.015 0.000 2.662 175 I HA 0.046 4.214 4.170 -0.003 0.000 0.285 175 I C 0.279 176.438 176.117 0.071 0.000 1.161 175 I CA 0.553 61.888 61.300 0.057 0.000 1.415 175 I CB -0.001 37.988 38.000 -0.018 0.000 1.385 175 I HN -0.185 nan 8.210 nan 0.000 0.552 176 T N 8.061 122.691 114.554 0.126 0.000 2.767 176 T HA 0.522 4.870 4.350 -0.003 0.000 0.288 176 T C 0.345 175.136 174.700 0.151 0.000 0.963 176 T CA -0.428 61.738 62.100 0.110 0.000 1.019 176 T CB 0.996 69.929 68.868 0.109 0.000 0.923 176 T HN 0.278 nan 8.240 nan 0.000 0.468 177 L N 2.117 123.394 121.223 0.089 0.000 2.358 177 L HA 0.816 5.154 4.340 -0.003 0.000 0.268 177 L C 0.150 176.999 176.870 -0.035 0.000 1.032 177 L CA -1.078 53.803 54.840 0.068 0.000 0.805 177 L CB 1.572 43.684 42.059 0.089 0.000 1.253 177 L HN 0.716 nan 8.230 nan 0.000 0.452 178 A N 3.495 126.223 122.820 -0.153 0.000 3.124 178 A HA 0.504 4.822 4.320 -0.003 0.000 0.295 178 A C -0.884 176.572 177.584 -0.214 0.000 1.199 178 A CA -0.317 51.558 52.037 -0.270 0.000 0.845 178 A CB 0.019 18.558 19.000 -0.767 0.000 1.381 178 A HN 0.516 nan 8.150 nan 0.000 0.537 179 I N 2.589 123.090 120.570 -0.115 0.000 2.354 179 I HA 0.352 4.520 4.170 -0.003 0.000 0.292 179 I C -1.864 174.171 176.117 -0.137 0.000 0.989 179 I CA -2.132 58.991 61.300 -0.295 0.000 1.188 179 I CB 2.253 39.740 38.000 -0.856 0.000 1.342 179 I HN 0.320 nan 8.210 nan 0.000 0.457 180 P HA 0.282 nan 4.420 nan 0.000 0.225 180 P C -0.660 176.647 177.300 0.011 0.000 1.813 180 P CA 0.170 63.261 63.100 -0.015 0.000 1.013 180 P CB 0.259 31.959 31.700 0.000 0.000 1.961 181 A N 2.025 124.882 122.820 0.062 0.000 2.583 181 A HA 0.626 4.944 4.320 -0.003 0.000 0.289 181 A C 0.308 178.081 177.584 0.314 0.000 1.151 181 A CA -0.559 51.574 52.037 0.160 0.000 0.695 181 A CB 0.951 20.063 19.000 0.186 0.000 1.290 181 A HN 0.128 nan 8.150 nan 0.000 0.419 182 N N -0.166 118.712 118.700 0.297 0.000 2.193 182 N HA 0.190 4.928 4.740 -0.003 0.000 0.210 182 N C -1.120 174.577 175.510 0.313 0.000 1.215 182 N CA 0.343 53.563 53.050 0.283 0.000 0.901 182 N CB 1.038 39.617 38.487 0.154 0.000 1.060 182 N HN 0.667 nan 8.380 nan 0.000 0.508 183 D N -0.309 120.279 120.400 0.314 0.000 2.602 183 D HA 0.254 4.892 4.640 -0.003 0.000 0.236 183 D C -0.971 175.441 176.300 0.187 0.000 1.209 183 D CA -0.390 53.727 54.000 0.195 0.000 0.831 183 D CB 2.204 43.031 40.800 0.046 0.000 1.478 183 D HN -0.000 nan 8.370 nan 0.000 0.438 184 Y N -1.360 118.879 120.300 -0.100 0.000 2.669 184 Y HA 0.692 5.241 4.550 -0.003 0.000 0.335 184 Y C -1.786 173.942 175.900 -0.287 0.000 1.116 184 Y CA -1.272 56.544 58.100 -0.473 0.000 1.081 184 Y CB 1.598 39.352 38.460 -1.176 0.000 1.297 184 Y HN 0.216 nan 8.280 nan 0.000 0.484 185 L N 3.024 124.193 121.223 -0.090 0.000 2.372 185 L HA 0.343 4.681 4.340 -0.003 0.000 0.273 185 L C -1.230 175.664 176.870 0.040 0.000 0.989 185 L CA -0.292 54.505 54.840 -0.072 0.000 0.841 185 L CB 0.809 42.807 42.059 -0.102 0.000 1.225 185 L HN 1.006 nan 8.230 nan 0.000 0.414 186 D N 3.239 123.720 120.400 0.134 0.000 2.398 186 D HA 0.037 4.675 4.640 -0.003 0.000 0.250 186 D C 1.226 177.555 176.300 0.048 0.000 1.287 186 D CA 0.236 54.328 54.000 0.154 0.000 0.992 186 D CB 0.711 41.659 40.800 0.246 0.000 1.071 186 D HN 0.572 nan 8.370 nan 0.000 0.514 187 Q N 2.169 121.969 119.800 -0.000 0.000 2.376 187 Q HA -0.222 4.116 4.340 -0.003 0.000 0.211 187 Q C 1.425 177.424 176.000 -0.002 0.000 0.986 187 Q CA 1.090 56.882 55.803 -0.019 0.000 0.886 187 Q CB 0.181 28.890 28.738 -0.048 0.000 0.927 187 Q HN 0.544 nan 8.270 nan 0.000 0.457 188 K N -0.197 120.216 120.400 0.022 0.000 1.973 188 K HA -0.115 4.203 4.320 -0.003 0.000 0.210 188 K C 2.430 179.048 176.600 0.029 0.000 1.045 188 K CA 1.866 58.172 56.287 0.032 0.000 0.937 188 K CB -0.307 32.229 32.500 0.060 0.000 0.721 188 K HN 0.299 nan 8.250 nan 0.000 0.438 189 T N -2.938 111.641 114.554 0.042 0.000 2.937 189 T HA 0.113 4.461 4.350 -0.003 0.000 0.260 189 T C 1.583 176.288 174.700 0.009 0.000 1.051 189 T CA 0.980 63.100 62.100 0.033 0.000 1.141 189 T CB 0.152 69.055 68.868 0.058 0.000 0.879 189 T HN 0.440 nan 8.240 nan 0.000 0.459 190 G N 1.394 110.194 108.800 0.001 0.000 2.176 190 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.232 190 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.232 190 G C -0.468 174.393 174.900 -0.065 0.000 0.986 190 G CA -0.003 45.081 45.100 -0.027 0.000 0.643 190 G HN 0.619 nan 8.290 nan 0.000 0.522 191 D N 0.319 120.670 120.400 -0.082 0.000 2.225 191 D HA 0.546 5.184 4.640 -0.003 0.000 0.249 191 D C 0.844 176.921 176.300 -0.372 0.000 1.052 191 D CA -0.127 53.750 54.000 -0.205 0.000 0.909 191 D CB 1.477 42.152 40.800 -0.209 0.000 1.186 191 D HN 0.184 nan 8.370 nan 0.000 0.431 192 C N 1.334 120.364 119.300 -0.450 0.000 2.480 192 C HA 0.410 4.868 4.460 -0.003 0.000 0.358 192 C C 0.192 174.632 174.990 -0.916 0.000 1.309 192 C CA -0.230 58.484 59.018 -0.507 0.000 2.465 192 C CB 0.176 27.734 27.740 -0.304 0.000 2.379 192 C HN 0.595 nan 8.230 nan 0.000 0.642 193 H N -1.106 117.649 119.070 -0.526 0.000 3.094 193 H HA 0.314 4.868 4.556 -0.003 0.000 0.346 193 H C 0.005 175.070 175.328 -0.438 0.000 1.238 193 H CA -0.103 55.614 56.048 -0.553 0.000 1.209 193 H CB 1.063 30.301 29.762 -0.874 0.000 1.911 193 H HN 0.871 nan 8.280 nan 0.000 0.540 194 G N 0.589 109.370 108.800 -0.031 0.000 2.467 194 G HA2 0.259 4.217 3.960 -0.003 0.000 0.257 194 G HA3 0.259 4.217 3.960 -0.003 0.000 0.257 194 G C -1.237 173.811 174.900 0.246 0.000 1.227 194 G CA -0.009 45.136 45.100 0.075 0.000 0.835 194 G HN 0.427 nan 8.290 nan 0.000 0.556 195 Y N 1.639 122.051 120.300 0.187 0.000 2.328 195 Y HA 0.316 4.864 4.550 -0.003 0.000 0.336 195 Y C 0.562 176.562 175.900 0.168 0.000 0.960 195 Y CA -1.552 56.725 58.100 0.296 0.000 1.134 195 Y CB 1.855 40.603 38.460 0.481 0.000 1.166 195 Y HN 0.594 nan 8.280 nan 0.000 0.464 196 D N 2.249 122.447 120.400 -0.336 0.000 2.346 196 D HA 0.211 4.849 4.640 -0.003 0.000 0.206 196 D C 1.408 177.398 176.300 -0.517 0.000 1.001 196 D CA 0.823 54.634 54.000 -0.315 0.000 0.871 196 D CB 0.365 41.072 40.800 -0.155 0.000 0.943 196 D HN 0.870 nan 8.370 nan 0.000 0.518 197 G N 0.155 108.292 108.800 -1.104 0.000 2.173 197 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.142 197 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.142 197 G C -0.180 174.497 174.900 -0.372 0.000 1.019 197 G CA 0.025 44.676 45.100 -0.748 0.000 0.699 197 G HN 0.695 nan 8.290 nan 0.000 0.495 198 Q N -1.091 118.508 119.800 -0.335 0.000 2.630 198 Q HA 0.881 5.219 4.340 -0.003 0.000 0.295 198 Q C -1.623 174.419 176.000 0.069 0.000 0.944 198 Q CA -1.211 54.566 55.803 -0.043 0.000 0.766 198 Q CB 2.183 30.889 28.738 -0.054 0.000 1.471 198 Q HN 0.641 nan 8.270 nan 0.000 0.416 199 L N 0.641 121.905 121.223 0.069 0.000 2.866 199 L HA 0.372 4.710 4.340 -0.003 0.000 0.262 199 L C -1.873 175.000 176.870 0.005 0.000 0.986 199 L CA -0.783 54.094 54.840 0.062 0.000 0.925 199 L CB 2.576 44.692 42.059 0.095 0.000 1.484 199 L HN 0.922 nan 8.230 nan 0.000 0.414 200 N N 2.117 120.808 118.700 -0.014 0.000 2.482 200 N HA 0.284 5.022 4.740 -0.003 0.000 0.242 200 N C 0.416 175.887 175.510 -0.066 0.000 1.100 200 N CA -0.108 52.920 53.050 -0.038 0.000 0.946 200 N CB 0.409 38.875 38.487 -0.035 0.000 1.227 200 N HN 0.566 nan 8.380 nan 0.000 0.508 201 L N 1.742 122.915 121.223 -0.083 0.000 2.610 201 L HA 0.035 4.373 4.340 -0.003 0.000 0.232 201 L C 1.203 177.987 176.870 -0.143 0.000 1.149 201 L CA 0.486 55.250 54.840 -0.127 0.000 0.872 201 L CB -0.161 41.807 42.059 -0.150 0.000 0.992 201 L HN 0.509 nan 8.230 nan 0.000 0.447 202 T N -1.748 112.740 114.554 -0.110 0.000 3.065 202 T HA -0.011 4.337 4.350 -0.003 0.000 0.252 202 T C 1.142 175.780 174.700 -0.102 0.000 1.099 202 T CA 0.127 62.161 62.100 -0.109 0.000 1.063 202 T CB 0.105 68.924 68.868 -0.081 0.000 0.948 202 T HN 0.289 nan 8.240 nan 0.000 0.506 203 S N 1.691 117.336 115.700 -0.092 0.000 2.560 203 S HA 0.017 4.485 4.470 -0.003 0.000 0.276 203 S C -1.417 173.129 174.600 -0.091 0.000 1.350 203 S CA -0.991 57.163 58.200 -0.076 0.000 1.024 203 S CB 0.721 63.883 63.200 -0.064 0.000 0.864 203 S HN 0.002 nan 8.310 nan 0.000 0.536 204 P HA -0.044 nan 4.420 nan 0.000 0.216 204 P C -0.144 177.107 177.300 -0.083 0.000 1.153 204 P CA 1.266 64.326 63.100 -0.066 0.000 0.858 204 P CB 0.106 31.787 31.700 -0.031 0.000 0.789 205 E N -1.499 118.668 120.200 -0.054 0.000 2.397 205 E HA 0.374 4.722 4.350 -0.003 0.000 0.293 205 E C -1.994 174.617 176.600 0.018 0.000 0.930 205 E CA -0.621 55.762 56.400 -0.029 0.000 0.793 205 E CB 0.705 30.450 29.700 0.075 0.000 1.259 205 E HN -0.264 nan 8.360 nan 0.000 0.406 206 L N 4.134 125.366 121.223 0.014 0.000 2.342 206 L HA 0.413 4.751 4.340 -0.003 0.000 0.276 206 L C -1.002 175.967 176.870 0.164 0.000 0.997 206 L CA -0.283 54.571 54.840 0.023 0.000 0.838 206 L CB 1.705 43.719 42.059 -0.076 0.000 1.224 206 L HN 0.525 nan 8.230 nan 0.000 0.416 207 D N 4.642 125.123 120.400 0.134 0.000 2.502 207 D HA 0.214 4.852 4.640 -0.003 0.000 0.301 207 D C -1.210 175.060 176.300 -0.050 0.000 1.202 207 D CA -0.323 53.749 54.000 0.119 0.000 0.878 207 D CB 0.682 41.536 40.800 0.090 0.000 1.062 207 D HN 0.131 nan 8.370 nan 0.000 0.499 208 L N 1.530 122.656 121.223 -0.163 0.000 2.307 208 L HA 0.637 4.976 4.340 -0.003 0.000 0.282 208 L C 0.572 177.191 176.870 -0.419 0.000 1.051 208 L CA -1.153 53.475 54.840 -0.354 0.000 0.804 208 L CB 0.740 42.329 42.059 -0.784 0.000 1.197 208 L HN 0.250 nan 8.230 nan 0.000 0.431 209 A N 3.877 126.450 122.820 -0.412 0.000 2.328 209 A HA 0.655 4.973 4.320 -0.003 0.000 0.318 209 A C -0.820 176.561 177.584 -0.337 0.000 1.347 209 A CA -0.396 51.417 52.037 -0.374 0.000 0.842 209 A CB -0.218 18.606 19.000 -0.293 0.000 1.148 209 A HN 0.461 nan 8.150 nan 0.000 0.499 210 F N 2.463 122.314 119.950 -0.164 0.000 2.423 210 F HA 0.219 4.745 4.527 -0.003 0.000 0.356 210 F C 1.733 177.479 175.800 -0.089 0.000 1.170 210 F CA 0.216 58.157 58.000 -0.099 0.000 1.163 210 F CB 0.952 39.866 39.000 -0.144 0.000 1.318 210 F HN 0.605 nan 8.300 nan 0.000 0.569 211 T N -1.591 113.001 114.554 0.064 0.000 3.144 211 T HA 0.069 4.417 4.350 -0.003 0.000 0.249 211 T C 0.448 175.188 174.700 0.066 0.000 1.089 211 T CA -0.070 62.057 62.100 0.045 0.000 0.989 211 T CB -0.134 68.742 68.868 0.014 0.000 0.992 211 T HN 0.366 nan 8.240 nan 0.000 0.540 212 Q N 1.915 121.774 119.800 0.099 0.000 2.771 212 Q HA 0.520 4.858 4.340 -0.003 0.000 0.247 212 Q C -0.869 175.195 176.000 0.107 0.000 0.986 212 Q CA -0.754 55.103 55.803 0.090 0.000 0.713 212 Q CB 0.355 29.141 28.738 0.079 0.000 1.241 212 Q HN 0.737 nan 8.270 nan 0.000 0.488 213 I N -0.886 119.743 120.570 0.098 0.000 2.562 213 I HA 0.658 4.826 4.170 -0.003 0.000 0.301 213 I C 0.398 176.563 176.117 0.079 0.000 1.003 213 I CA -0.675 60.680 61.300 0.092 0.000 1.127 213 I CB 2.394 40.464 38.000 0.117 0.000 1.304 213 I HN 0.436 nan 8.210 nan 0.000 0.446 214 S N 2.413 118.149 115.700 0.061 0.000 2.554 214 S HA 0.315 4.783 4.470 -0.003 0.000 0.226 214 S C 0.358 174.972 174.600 0.024 0.000 0.980 214 S CA -0.373 57.853 58.200 0.043 0.000 0.939 214 S CB -0.065 63.159 63.200 0.039 0.000 0.832 214 S HN 0.753 nan 8.310 nan 0.000 0.486 215 Q N 1.311 121.124 119.800 0.022 0.000 2.345 215 Q HA 0.343 4.681 4.340 -0.003 0.000 0.275 215 Q C -2.894 173.044 176.000 -0.104 0.000 1.063 215 Q CA -1.551 54.233 55.803 -0.032 0.000 0.819 215 Q CB 2.535 31.254 28.738 -0.031 0.000 1.356 215 Q HN 0.021 nan 8.270 nan 0.000 0.418 216 P HA 0.051 nan 4.420 nan 0.000 0.249 216 P C -0.506 176.031 177.300 -1.272 0.000 1.593 216 P CA 0.377 63.041 63.100 -0.726 0.000 0.896 216 P CB 0.240 31.678 31.700 -0.436 0.000 1.581 217 R N -1.727 118.389 120.500 -0.640 0.000 2.747 217 R HA 0.857 5.195 4.340 -0.003 0.000 0.272 217 R C -1.945 174.395 176.300 0.067 0.000 1.032 217 R CA -1.070 54.858 56.100 -0.288 0.000 0.896 217 R CB 0.756 30.966 30.300 -0.150 0.000 1.253 217 R HN -0.110 nan 8.270 nan 0.000 0.461 218 A N 0.084 122.990 122.820 0.145 0.000 2.583 218 A HA 0.692 5.010 4.320 -0.003 0.000 0.292 218 A C -1.834 175.835 177.584 0.143 0.000 1.045 218 A CA -0.256 51.833 52.037 0.087 0.000 0.672 218 A CB 1.167 20.225 19.000 0.098 0.000 1.283 218 A HN 1.262 nan 8.150 nan 0.000 0.419 219 H N -1.621 117.489 119.070 0.066 0.000 2.902 219 H HA 0.836 5.390 4.556 -0.003 0.000 0.297 219 H C -1.149 174.249 175.328 0.117 0.000 1.406 219 H CA -0.858 55.205 56.048 0.026 0.000 1.134 219 H CB 0.535 30.257 29.762 -0.067 0.000 1.833 219 H HN 1.853 nan 8.280 nan 0.000 0.527 220 F N -0.338 119.772 119.950 0.266 0.000 2.641 220 F HA 0.737 5.262 4.527 -0.003 0.000 0.308 220 F C -2.137 173.750 175.800 0.145 0.000 1.105 220 F CA -1.330 56.767 58.000 0.162 0.000 0.964 220 F CB 1.300 40.317 39.000 0.028 0.000 1.294 220 F HN 0.562 nan 8.300 nan 0.000 0.442 221 I N 2.385 123.107 120.570 0.253 0.000 2.389 221 I HA 0.313 4.481 4.170 -0.003 0.000 0.288 221 I C -1.389 174.826 176.117 0.163 0.000 0.999 221 I CA -0.532 60.810 61.300 0.071 0.000 1.129 221 I CB 1.794 39.819 38.000 0.043 0.000 1.288 221 I HN 0.630 nan 8.210 nan 0.000 0.444 222 D N 8.375 128.844 120.400 0.116 0.000 2.427 222 D HA 0.346 4.984 4.640 -0.003 0.000 0.226 222 D C -1.993 174.335 176.300 0.047 0.000 1.076 222 D CA -2.116 51.960 54.000 0.127 0.000 0.849 222 D CB 2.040 42.951 40.800 0.186 0.000 1.052 222 D HN 0.121 nan 8.370 nan 0.000 0.515 223 P HA -0.092 nan 4.420 nan 0.000 0.215 223 P C 0.879 178.187 177.300 0.013 0.000 1.157 223 P CA 0.730 63.838 63.100 0.013 0.000 0.863 223 P CB 0.253 31.960 31.700 0.012 0.000 0.787 224 D N -0.381 120.030 120.400 0.017 0.000 2.157 224 D HA -0.223 4.415 4.640 -0.003 0.000 0.191 224 D C 1.695 178.011 176.300 0.027 0.000 1.004 224 D CA 1.522 55.532 54.000 0.018 0.000 0.854 224 D CB -0.200 40.608 40.800 0.013 0.000 0.936 224 D HN 0.021 nan 8.370 nan 0.000 0.446 225 R N -1.024 119.498 120.500 0.036 0.000 2.312 225 R HA 0.144 4.482 4.340 -0.003 0.000 0.205 225 R C 0.212 176.517 176.300 0.008 0.000 0.904 225 R CA 0.438 56.564 56.100 0.042 0.000 1.052 225 R CB -0.071 30.277 30.300 0.081 0.000 1.014 225 R HN 0.143 nan 8.270 nan 0.000 0.503 226 N N 1.140 119.839 118.700 -0.003 0.000 2.696 226 N HA -0.167 4.571 4.740 -0.003 0.000 0.256 226 N C -1.209 174.267 175.510 -0.057 0.000 1.031 226 N CA 0.966 54.001 53.050 -0.026 0.000 0.730 226 N CB -0.858 37.614 38.487 -0.025 0.000 0.894 226 N HN 0.386 nan 8.380 nan 0.000 0.544 227 L N -2.480 118.699 121.223 -0.073 0.000 2.710 227 L HA 0.629 4.967 4.340 -0.003 0.000 0.260 227 L C -1.173 175.581 176.870 -0.194 0.000 0.993 227 L CA -1.223 53.537 54.840 -0.133 0.000 0.877 227 L CB 1.541 43.517 42.059 -0.138 0.000 1.461 227 L HN 0.185 nan 8.230 nan 0.000 0.413 228 K N 1.735 121.973 120.400 -0.271 0.000 2.259 228 K HA 0.783 5.101 4.320 -0.003 0.000 0.249 228 K C -1.558 174.738 176.600 -0.506 0.000 0.942 228 K CA -0.804 55.239 56.287 -0.407 0.000 0.816 228 K CB 2.685 34.959 32.500 -0.376 0.000 1.155 228 K HN 0.715 nan 8.250 nan 0.000 0.428 229 I N 2.314 122.391 120.570 -0.822 0.000 2.382 229 I HA 0.205 4.373 4.170 -0.003 0.000 0.286 229 I C -0.566 175.258 176.117 -0.487 0.000 1.002 229 I CA -0.582 60.267 61.300 -0.751 0.000 1.135 229 I CB 1.697 38.990 38.000 -1.178 0.000 1.288 229 I HN 0.772 nan 8.210 nan 0.000 0.448 230 E N 6.619 126.706 120.200 -0.189 0.000 2.183 230 E HA 0.514 4.862 4.350 -0.003 0.000 0.271 230 E C -1.601 175.079 176.600 0.134 0.000 0.919 230 E CA -0.645 55.765 56.400 0.016 0.000 0.781 230 E CB 2.233 31.937 29.700 0.007 0.000 1.140 230 E HN 0.324 nan 8.360 nan 0.000 0.402 231 V N 4.086 124.126 119.914 0.211 0.000 2.357 231 V HA 0.302 4.420 4.120 -0.003 0.000 0.284 231 V C -0.033 176.214 176.094 0.256 0.000 1.018 231 V CA -0.531 61.936 62.300 0.278 0.000 0.841 231 V CB 0.960 33.033 31.823 0.416 0.000 0.991 231 V HN 0.726 nan 8.190 nan 0.000 0.437 232 S N 4.691 120.471 115.700 0.134 0.000 2.648 232 S HA 0.997 5.465 4.470 -0.003 0.000 0.305 232 S C -0.902 173.717 174.600 0.032 0.000 1.094 232 S CA -0.686 57.510 58.200 -0.006 0.000 0.983 232 S CB 2.304 65.548 63.200 0.073 0.000 1.101 232 S HN 0.749 nan 8.310 nan 0.000 0.514 233 F N -1.592 118.150 119.950 -0.347 0.000 2.703 233 F HA 0.696 5.221 4.527 -0.003 0.000 0.308 233 F C -0.160 175.009 175.800 -1.052 0.000 1.126 233 F CA -1.058 56.435 58.000 -0.846 0.000 0.959 233 F CB 0.550 39.245 39.000 -0.509 0.000 1.297 233 F HN 0.769 nan 8.300 nan 0.000 0.441 234 S N -0.229 114.661 115.700 -1.350 0.000 2.596 234 S HA 0.154 4.622 4.470 -0.003 0.000 0.260 234 S C 0.868 175.374 174.600 -0.157 0.000 1.336 234 S CA 0.127 57.818 58.200 -0.848 0.000 0.993 234 S CB 0.751 63.386 63.200 -0.942 0.000 0.923 234 S HN 0.941 nan 8.310 nan 0.000 0.567 235 E N -0.150 120.000 120.200 -0.084 0.000 2.463 235 E HA -0.153 4.195 4.350 -0.003 0.000 0.201 235 E C 1.552 178.128 176.600 -0.040 0.000 1.045 235 E CA 0.531 56.927 56.400 -0.007 0.000 0.872 235 E CB -0.475 29.227 29.700 0.002 0.000 0.797 235 E HN 0.596 nan 8.360 nan 0.000 0.538 236 L N 0.327 121.456 121.223 -0.156 0.000 2.275 236 L HA -0.037 4.301 4.340 -0.003 0.000 0.215 236 L C 0.038 176.609 176.870 -0.499 0.000 1.119 236 L CA 1.080 55.703 54.840 -0.363 0.000 0.790 236 L CB -0.204 41.529 42.059 -0.543 0.000 0.919 236 L HN 0.042 nan 8.230 nan 0.000 0.443 237 Y N 0.204 120.519 120.300 0.025 0.000 2.367 237 Y HA 0.352 4.901 4.550 -0.003 0.000 0.342 237 Y C 1.086 177.024 175.900 0.064 0.000 0.979 237 Y CA -0.313 57.791 58.100 0.006 0.000 1.161 237 Y CB 0.784 39.167 38.460 -0.129 0.000 1.155 237 Y HN 0.128 nan 8.280 nan 0.000 0.503 238 Q N 0.848 120.717 119.800 0.116 0.000 2.246 238 Q HA 0.199 4.537 4.340 -0.003 0.000 0.222 238 Q C -0.160 175.893 176.000 0.088 0.000 0.851 238 Q CA 0.167 56.036 55.803 0.110 0.000 0.945 238 Q CB 1.141 29.910 28.738 0.053 0.000 1.122 238 Q HN 0.544 nan 8.270 nan 0.000 0.508 239 T N 0.738 115.331 114.554 0.065 0.000 2.863 239 T HA 0.499 4.847 4.350 -0.003 0.000 0.285 239 T C -1.593 173.043 174.700 -0.107 0.000 1.009 239 T CA -0.457 61.652 62.100 0.014 0.000 0.989 239 T CB 1.575 70.471 68.868 0.046 0.000 1.004 239 T HN -0.119 nan 8.240 nan 0.000 0.455 240 L N 3.720 124.873 121.223 -0.116 0.000 2.349 240 L HA 0.673 5.011 4.340 -0.003 0.000 0.278 240 L C -0.797 175.964 176.870 -0.181 0.000 0.996 240 L CA -0.611 54.125 54.840 -0.174 0.000 0.825 240 L CB 1.617 43.613 42.059 -0.106 0.000 1.243 240 L HN 0.437 nan 8.230 nan 0.000 0.412 241 V N 5.322 124.981 119.914 -0.426 0.000 2.581 241 V HA 0.545 4.663 4.120 -0.003 0.000 0.303 241 V C -0.462 175.508 176.094 -0.206 0.000 1.041 241 V CA -0.730 61.276 62.300 -0.490 0.000 0.907 241 V CB 2.149 33.309 31.823 -1.105 0.000 0.994 241 V HN 0.609 nan 8.190 nan 0.000 0.442 242 L N 4.974 126.135 121.223 -0.103 0.000 2.372 242 L HA 0.573 4.911 4.340 -0.003 0.000 0.274 242 L C -1.206 175.710 176.870 0.077 0.000 0.988 242 L CA -0.128 54.711 54.840 -0.002 0.000 0.833 242 L CB 1.207 43.296 42.059 0.051 0.000 1.236 242 L HN 0.820 nan 8.230 nan 0.000 0.410 243 W N 6.317 127.537 121.300 -0.133 0.000 2.632 243 W HA 0.646 5.305 4.660 -0.003 0.000 0.328 243 W C -1.365 175.137 176.519 -0.028 0.000 1.044 243 W CA -0.632 56.673 57.345 -0.066 0.000 1.225 243 W CB 2.005 31.437 29.460 -0.047 0.000 1.396 243 W HN 0.554 nan 8.180 nan 0.000 0.499 244 T N 4.144 118.463 114.554 -0.392 0.000 3.128 244 T HA 0.401 4.749 4.350 -0.003 0.000 0.363 244 T C -1.679 172.522 174.700 -0.831 0.000 1.610 244 T CA -0.429 61.219 62.100 -0.753 0.000 1.126 244 T CB 0.694 69.300 68.868 -0.435 0.000 1.416 244 T HN 0.749 nan 8.240 nan 0.000 0.480 245 V N 1.538 120.903 119.914 -0.915 0.000 2.925 245 V HA 1.014 5.132 4.120 -0.003 0.000 0.311 245 V C 0.309 176.139 176.094 -0.441 0.000 1.104 245 V CA -0.765 61.175 62.300 -0.599 0.000 0.954 245 V CB 1.351 32.834 31.823 -0.567 0.000 1.022 245 V HN 1.466 nan 8.190 nan 0.000 0.427 246 A N 2.287 124.945 122.820 -0.270 0.000 2.546 246 A HA 0.586 4.905 4.320 -0.003 0.000 0.243 246 A C 1.524 178.996 177.584 -0.186 0.000 1.063 246 A CA 1.134 53.052 52.037 -0.198 0.000 0.757 246 A CB -0.648 18.278 19.000 -0.124 0.000 0.991 246 A HN 2.924 nan 8.150 nan 0.000 0.503 247 G N 2.391 111.089 108.800 -0.171 0.000 4.391 247 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.210 247 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.210 247 G C 0.338 175.153 174.900 -0.142 0.000 1.547 247 G CA 0.186 45.213 45.100 -0.122 0.000 1.103 247 G HN 0.920 nan 8.290 nan 0.000 0.637 248 K N 2.345 122.622 120.400 -0.207 0.000 2.472 248 K HA 0.231 4.549 4.320 -0.003 0.000 0.280 248 K C -0.842 175.517 176.600 -0.401 0.000 1.028 248 K CA 0.254 56.407 56.287 -0.223 0.000 1.045 248 K CB 0.561 32.902 32.500 -0.266 0.000 0.902 248 K HN 0.333 nan 8.250 nan 0.000 0.478 249 D N 4.148 124.459 120.400 -0.148 0.000 2.688 249 D HA 0.072 4.710 4.640 -0.003 0.000 0.228 249 D C -0.609 175.606 176.300 -0.141 0.000 1.116 249 D CA 0.351 54.247 54.000 -0.174 0.000 1.023 249 D CB -0.376 40.388 40.800 -0.061 0.000 1.100 249 D HN 0.420 nan 8.370 nan 0.000 0.487 250 Y N -1.460 118.633 120.300 -0.344 0.000 2.581 250 Y HA 0.586 5.134 4.550 -0.004 0.000 0.337 250 Y C -1.886 173.878 175.900 -0.226 0.000 1.108 250 Y CA -1.641 56.320 58.100 -0.231 0.000 1.033 250 Y CB 1.278 39.533 38.460 -0.342 0.000 1.318 250 Y HN -0.112 nan 8.280 nan 0.000 0.459 251 L N 3.236 124.529 121.223 0.116 0.000 2.404 251 L HA 0.687 5.025 4.340 -0.003 0.000 0.272 251 L C -1.486 175.474 176.870 0.151 0.000 0.980 251 L CA -0.759 54.059 54.840 -0.036 0.000 0.836 251 L CB 1.233 43.093 42.059 -0.332 0.000 1.238 251 L HN 0.988 nan 8.230 nan 0.000 0.408 252 C N 5.359 124.731 119.300 0.120 0.000 2.325 252 C HA 0.583 5.041 4.460 -0.003 0.000 0.347 252 C C 0.034 175.094 174.990 0.116 0.000 1.263 252 C CA -0.633 58.428 59.018 0.072 0.000 1.806 252 C CB 0.239 27.955 27.740 -0.040 0.000 2.405 252 C HN 0.670 nan 8.230 nan 0.000 0.537 253 L N 4.894 126.283 121.223 0.277 0.000 2.384 253 L HA 0.409 4.747 4.340 -0.003 0.000 0.261 253 L C -0.285 176.726 176.870 0.236 0.000 1.024 253 L CA 0.170 55.167 54.840 0.261 0.000 0.899 253 L CB 0.178 42.497 42.059 0.434 0.000 1.243 253 L HN 0.719 nan 8.230 nan 0.000 0.449 254 E N 5.727 125.945 120.200 0.031 0.000 2.151 254 E HA 0.473 4.821 4.350 -0.003 0.000 0.275 254 E C -2.561 174.003 176.600 -0.060 0.000 0.936 254 E CA -2.109 54.310 56.400 0.033 0.000 0.777 254 E CB 1.105 30.805 29.700 0.001 0.000 1.108 254 E HN 0.330 nan 8.360 nan 0.000 0.401 255 P HA 0.171 nan 4.420 nan 0.000 0.293 255 P C -1.299 176.189 177.300 0.314 0.000 1.313 255 P CA -0.447 62.521 63.100 -0.220 0.000 0.787 255 P CB 0.391 31.687 31.700 -0.674 0.000 0.910 256 W N 1.571 122.876 121.300 0.008 0.000 2.736 256 W HA 0.237 4.895 4.660 -0.003 0.000 0.335 256 W C 1.527 178.125 176.519 0.131 0.000 1.059 256 W CA -0.892 56.520 57.345 0.112 0.000 1.226 256 W CB 1.357 30.816 29.460 -0.002 0.000 1.416 256 W HN 0.362 nan 8.180 nan 0.000 0.505 257 S N 1.059 116.890 115.700 0.219 0.000 2.428 257 S HA 0.286 4.754 4.470 -0.003 0.000 0.230 257 S C 0.700 175.259 174.600 -0.069 0.000 1.014 257 S CA 0.838 58.966 58.200 -0.120 0.000 0.957 257 S CB 0.071 63.046 63.200 -0.375 0.000 0.784 257 S HN 0.577 nan 8.310 nan 0.000 0.499 258 G N 0.889 109.700 108.800 0.018 0.000 2.677 258 G HA2 0.601 4.559 3.960 -0.003 0.000 0.291 258 G HA3 0.601 4.559 3.960 -0.003 0.000 0.291 258 G C -3.434 171.580 174.900 0.189 0.000 1.435 258 G CA -1.436 43.677 45.100 0.021 0.000 0.826 258 G HN 0.086 nan 8.290 nan 0.000 0.491 259 P HA 0.291 nan 4.420 nan 0.000 0.289 259 P C -0.289 177.130 177.300 0.198 0.000 1.299 259 P CA -0.661 62.598 63.100 0.265 0.000 0.766 259 P CB 1.158 32.922 31.700 0.107 0.000 1.226 260 R N 0.694 121.333 120.500 0.231 0.000 2.623 260 R HA -0.017 4.321 4.340 -0.003 0.000 0.271 260 R C 0.941 177.244 176.300 0.004 0.000 1.043 260 R CA 0.454 56.612 56.100 0.097 0.000 1.083 260 R CB -0.761 29.601 30.300 0.103 0.000 0.974 260 R HN 0.661 nan 8.270 nan 0.000 0.436 261 N N 1.460 120.127 118.700 -0.055 0.000 2.741 261 N HA -0.255 4.483 4.740 -0.003 0.000 0.250 261 N C 0.291 175.756 175.510 -0.074 0.000 1.115 261 N CA 0.427 53.440 53.050 -0.062 0.000 0.724 261 N CB -0.493 37.980 38.487 -0.023 0.000 1.090 261 N HN 0.743 nan 8.380 nan 0.000 0.558 262 A N 0.191 122.944 122.820 -0.111 0.000 1.969 262 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 262 A C 1.986 179.465 177.584 -0.176 0.000 1.169 262 A CA 1.172 53.132 52.037 -0.129 0.000 0.635 262 A CB -0.208 18.695 19.000 -0.162 0.000 0.810 262 A HN 0.353 nan 8.150 nan 0.000 0.445 263 L N -0.124 120.949 121.223 -0.251 0.000 2.265 263 L HA -0.095 4.243 4.340 -0.003 0.000 0.215 263 L C 1.578 178.370 176.870 -0.130 0.000 1.117 263 L CA 1.686 56.337 54.840 -0.316 0.000 0.782 263 L CB -0.408 41.330 42.059 -0.535 0.000 0.914 263 L HN 0.347 nan 8.230 nan 0.000 0.441 264 N N -1.937 116.733 118.700 -0.049 0.000 2.482 264 N HA 0.007 4.745 4.740 -0.003 0.000 0.179 264 N C 1.859 177.398 175.510 0.049 0.000 1.039 264 N CA 1.109 54.190 53.050 0.052 0.000 0.884 264 N CB 0.245 38.774 38.487 0.070 0.000 1.113 264 N HN 0.441 nan 8.380 nan 0.000 0.440 265 S N -0.611 115.098 115.700 0.015 0.000 2.439 265 S HA 0.186 4.654 4.470 -0.003 0.000 0.224 265 S C 1.536 176.154 174.600 0.031 0.000 1.029 265 S CA 1.210 59.424 58.200 0.023 0.000 0.946 265 S CB 0.269 63.473 63.200 0.007 0.000 0.797 265 S HN 0.370 nan 8.310 nan 0.000 0.504 266 G N 0.969 109.777 108.800 0.013 0.000 2.175 266 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.244 266 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.244 266 G C -0.146 174.760 174.900 0.010 0.000 0.982 266 G CA 0.196 45.318 45.100 0.037 0.000 0.641 266 G HN 0.707 nan 8.290 nan 0.000 0.527 267 E N 1.220 121.414 120.200 -0.010 0.000 2.406 267 E HA 0.339 4.687 4.350 -0.003 0.000 0.258 267 E C 1.032 177.609 176.600 -0.038 0.000 1.043 267 E CA 0.313 56.706 56.400 -0.012 0.000 0.929 267 E CB -0.145 29.552 29.700 -0.006 0.000 0.969 267 E HN 0.444 nan 8.360 nan 0.000 0.462 268 Q N 0.765 120.547 119.800 -0.031 0.000 2.450 268 Q HA -0.260 4.078 4.340 -0.003 0.000 0.255 268 Q C -0.104 175.815 176.000 -0.137 0.000 1.003 268 Q CA 0.286 56.054 55.803 -0.058 0.000 1.097 268 Q CB -1.356 27.357 28.738 -0.042 0.000 1.544 268 Q HN 0.504 nan 8.270 nan 0.000 0.531 269 L N 0.164 121.305 121.223 -0.138 0.000 2.467 269 L HA 0.480 4.818 4.340 -0.003 0.000 0.270 269 L C 0.069 176.743 176.870 -0.327 0.000 1.205 269 L CA 1.031 55.701 54.840 -0.284 0.000 0.828 269 L CB 0.876 42.792 42.059 -0.237 0.000 1.101 269 L HN 0.159 nan 8.230 nan 0.000 0.479 270 A N 2.917 125.350 122.820 -0.645 0.000 2.380 270 A HA 0.795 5.113 4.320 -0.003 0.000 0.315 270 A C -1.824 175.412 177.584 -0.580 0.000 1.101 270 A CA -0.529 51.169 52.037 -0.565 0.000 0.771 270 A CB 0.690 19.160 19.000 -0.885 0.000 1.287 270 A HN 0.713 nan 8.150 nan 0.000 0.436 271 W N -0.339 120.940 121.300 -0.035 0.000 2.962 271 W HA 0.614 5.272 4.660 -0.003 0.000 0.341 271 W C -1.027 175.609 176.519 0.195 0.000 1.155 271 W CA -0.533 56.868 57.345 0.093 0.000 1.165 271 W CB 2.198 31.664 29.460 0.011 0.000 1.435 271 W HN 0.433 nan 8.180 nan 0.000 0.546 272 V N 2.661 122.813 119.914 0.398 0.000 2.482 272 V HA 0.249 4.367 4.120 -0.003 0.000 0.295 272 V C -0.152 176.057 176.094 0.191 0.000 1.026 272 V CA -1.170 61.275 62.300 0.242 0.000 0.856 272 V CB 1.062 32.965 31.823 0.134 0.000 1.001 272 V HN 0.401 nan 8.190 nan 0.000 0.424 273 E N 4.750 125.043 120.200 0.156 0.000 2.422 273 E HA 0.193 4.541 4.350 -0.003 0.000 0.260 273 E C -2.422 174.231 176.600 0.088 0.000 1.108 273 E CA -2.155 54.316 56.400 0.118 0.000 0.943 273 E CB 0.109 29.868 29.700 0.099 0.000 0.961 273 E HN 0.364 nan 8.360 nan 0.000 0.443 274 P HA -0.109 nan 4.420 nan 0.000 0.265 274 P C -0.624 176.705 177.300 0.049 0.000 1.187 274 P CA 0.443 63.522 63.100 -0.035 0.000 0.766 274 P CB -0.028 31.696 31.700 0.041 0.000 0.820 275 Y N -0.658 119.685 120.300 0.071 0.000 3.225 275 Y HA -0.245 4.303 4.550 -0.003 0.000 0.211 275 Y C 0.552 176.489 175.900 0.061 0.000 1.223 275 Y CA 0.694 58.830 58.100 0.060 0.000 1.284 275 Y CB -2.515 35.974 38.460 0.048 0.000 1.367 275 Y HN 0.221 nan 8.280 nan 0.000 0.566 276 S N -1.392 114.385 115.700 0.129 0.000 2.806 276 S HA 0.914 5.382 4.470 -0.003 0.000 0.306 276 S C -0.130 174.525 174.600 0.091 0.000 1.167 276 S CA -0.416 57.853 58.200 0.115 0.000 0.847 276 S CB 2.547 65.813 63.200 0.110 0.000 1.216 276 S HN 0.584 nan 8.310 nan 0.000 0.532 277 S N 0.215 115.968 115.700 0.088 0.000 2.587 277 S HA 0.759 5.227 4.470 -0.003 0.000 0.269 277 S C -1.636 173.014 174.600 0.083 0.000 1.154 277 S CA -1.156 57.089 58.200 0.076 0.000 0.824 277 S CB 1.545 64.789 63.200 0.073 0.000 1.118 277 S HN 0.977 nan 8.310 nan 0.000 0.462 278 R N -0.098 120.449 120.500 0.079 0.000 2.795 278 R HA 0.852 5.190 4.340 -0.003 0.000 0.275 278 R C -0.847 175.507 176.300 0.089 0.000 0.981 278 R CA -0.713 55.444 56.100 0.096 0.000 0.917 278 R CB 1.701 32.078 30.300 0.129 0.000 1.202 278 R HN 0.903 nan 8.270 nan 0.000 0.469 279 S N 0.411 116.169 115.700 0.097 0.000 2.648 279 S HA 0.960 5.428 4.470 -0.003 0.000 0.305 279 S C -0.573 174.094 174.600 0.112 0.000 1.094 279 S CA -0.361 57.902 58.200 0.104 0.000 0.983 279 S CB 2.134 65.401 63.200 0.113 0.000 1.101 279 S HN 1.040 nan 8.310 nan 0.000 0.514 280 A N 0.626 123.520 122.820 0.124 0.000 2.536 280 A HA 0.867 5.185 4.320 -0.003 0.000 0.293 280 A C -1.905 175.791 177.584 0.187 0.000 1.119 280 A CA -0.876 51.226 52.037 0.108 0.000 0.654 280 A CB 0.932 19.977 19.000 0.075 0.000 1.291 280 A HN 1.645 nan 8.150 nan 0.000 0.439 281 W N -0.783 120.585 121.300 0.113 0.000 3.275 281 W HA 0.656 5.314 4.660 -0.003 0.000 0.306 281 W C -2.441 173.999 176.519 -0.131 0.000 1.259 281 W CA -0.840 56.467 57.345 -0.063 0.000 1.194 281 W CB 0.601 30.005 29.460 -0.093 0.000 1.375 281 W HN 0.674 nan 8.180 nan 0.000 0.564 282 V N 1.945 121.785 119.914 -0.123 0.000 2.876 282 V HA 0.453 4.571 4.120 -0.003 0.000 0.312 282 V C -0.958 174.955 176.094 -0.303 0.000 1.085 282 V CA -0.614 61.434 62.300 -0.420 0.000 0.945 282 V CB 1.908 33.180 31.823 -0.919 0.000 1.017 282 V HN 0.594 nan 8.190 nan 0.000 0.428 283 N N 1.501 119.989 118.700 -0.353 0.000 2.240 283 N HA 0.748 5.486 4.740 -0.003 0.000 0.302 283 N C -1.860 173.281 175.510 -0.615 0.000 1.106 283 N CA -0.408 52.443 53.050 -0.333 0.000 0.778 283 N CB 1.757 40.266 38.487 0.036 0.000 1.431 283 N HN 0.434 nan 8.380 nan 0.000 0.479 284 F N 1.138 121.198 119.950 0.182 0.000 2.499 284 F HA 0.392 4.917 4.527 -0.004 0.000 0.333 284 F C -0.197 175.786 175.800 0.303 0.000 1.138 284 F CA -0.675 57.498 58.000 0.289 0.000 0.945 284 F CB 1.956 41.233 39.000 0.461 0.000 1.181 284 F HN 0.324 nan 8.300 nan 0.000 0.435 285 Q N 2.463 122.458 119.800 0.326 0.000 2.331 285 Q HA 0.689 5.027 4.340 -0.003 0.000 0.267 285 Q C -1.735 174.319 176.000 0.091 0.000 1.006 285 Q CA -0.678 55.251 55.803 0.210 0.000 0.818 285 Q CB 2.291 31.083 28.738 0.090 0.000 1.276 285 Q HN 0.592 nan 8.270 nan 0.000 0.450 286 V N 3.332 123.291 119.914 0.075 0.000 2.483 286 V HA 0.820 4.938 4.120 -0.003 0.000 0.295 286 V C -1.085 174.922 176.094 -0.145 0.000 1.035 286 V CA -0.092 62.146 62.300 -0.104 0.000 0.896 286 V CB 2.012 33.724 31.823 -0.186 0.000 0.986 286 V HN 0.890 nan 8.190 nan 0.000 0.447 287 S N 2.805 118.378 115.700 -0.211 0.000 2.548 287 S HA 0.497 4.965 4.470 -0.003 0.000 0.286 287 S C -0.153 174.314 174.600 -0.221 0.000 1.098 287 S CA -0.304 57.767 58.200 -0.215 0.000 0.930 287 S CB 1.915 65.002 63.200 -0.188 0.000 1.070 287 S HN 0.973 nan 8.310 nan 0.000 0.480 288 T N -0.684 113.744 114.554 -0.209 0.000 3.465 288 T HA 0.364 4.713 4.350 -0.003 0.000 0.323 288 T C -0.012 174.614 174.700 -0.122 0.000 1.774 288 T CA -0.574 61.427 62.100 -0.164 0.000 1.348 288 T CB -0.273 68.497 68.868 -0.163 0.000 1.147 288 T HN 0.600 nan 8.240 nan 0.000 0.778 289 E N 0.000 120.126 120.200 -0.123 0.000 2.725 289 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 289 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 289 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440