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 2a86_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFXXXXXXXX XXRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 I N 1.933 122.489 120.570 -0.024 0.000 2.385 3 I HA 0.413 4.584 4.170 0.000 0.000 0.294 3 I C -1.836 174.271 176.117 -0.017 0.000 0.988 3 I CA -1.810 59.466 61.300 -0.040 0.000 1.265 3 I CB 1.405 39.375 38.000 -0.050 0.000 1.388 3 I HN 0.480 nan 8.210 nan 0.000 0.480 4 P HA 0.097 nan 4.420 nan 0.000 0.269 4 P C -0.584 176.764 177.300 0.080 0.000 1.217 4 P CA -0.387 62.739 63.100 0.044 0.000 0.783 4 P CB 0.406 32.134 31.700 0.046 0.000 0.898 5 A N 1.877 124.756 122.820 0.099 0.000 2.531 5 A HA 0.330 4.650 4.320 0.000 0.000 0.236 5 A C -0.547 177.090 177.584 0.089 0.000 1.062 5 A CA 0.374 52.419 52.037 0.013 0.000 0.760 5 A CB -0.710 18.257 19.000 -0.054 0.000 0.995 5 A HN 0.511 nan 8.150 nan 0.000 0.501 6 F N 3.035 122.845 119.950 -0.233 0.000 2.585 6 F HA 0.406 4.933 4.527 0.000 0.000 0.319 6 F C -0.648 174.964 175.800 -0.314 0.000 1.165 6 F CA -0.586 57.317 58.000 -0.163 0.000 0.949 6 F CB 1.503 40.499 39.000 -0.005 0.000 1.218 6 F HN 0.637 nan 8.300 nan 0.000 0.453 7 H N 6.259 124.919 119.070 -0.683 0.000 2.724 7 H HA 0.293 4.849 4.556 0.000 0.000 0.278 7 H C -2.525 172.303 175.328 -0.833 0.000 1.159 7 H CA -1.977 53.741 56.048 -0.551 0.000 1.254 7 H CB 0.697 30.280 29.762 -0.298 0.000 1.412 7 H HN 0.328 nan 8.280 nan 0.000 0.488 8 P HA -0.031 nan 4.420 nan 0.000 0.264 8 P C 1.174 178.385 177.300 -0.148 0.000 1.183 8 P CA 1.188 64.118 63.100 -0.282 0.000 0.763 8 P CB 0.599 32.298 31.700 -0.002 0.000 0.807 9 G N 1.521 110.276 108.800 -0.075 0.000 2.179 9 G HA2 -0.231 3.730 3.960 0.000 0.000 0.260 9 G HA3 -0.231 3.730 3.960 0.000 0.000 0.260 9 G C -0.030 174.837 174.900 -0.055 0.000 0.977 9 G CA -0.095 44.983 45.100 -0.037 0.000 0.641 9 G HN 0.564 nan 8.290 nan 0.000 0.533 10 E N -0.921 119.218 120.200 -0.101 0.000 2.320 10 E HA 0.630 4.980 4.350 0.000 0.000 0.264 10 E C -0.677 175.880 176.600 -0.071 0.000 0.923 10 E CA -1.243 55.105 56.400 -0.087 0.000 0.796 10 E CB 2.046 31.682 29.700 -0.106 0.000 1.262 10 E HN 0.140 nan 8.360 nan 0.000 0.428 11 L N 2.666 123.862 121.223 -0.047 0.000 2.385 11 L HA 0.153 4.494 4.340 0.000 0.000 0.281 11 L C -0.800 176.039 176.870 -0.051 0.000 1.106 11 L CA 0.225 55.052 54.840 -0.023 0.000 0.856 11 L CB -0.163 41.884 42.059 -0.019 0.000 1.186 11 L HN 0.356 nan 8.230 nan 0.000 0.453 12 N N 4.822 123.500 118.700 -0.036 0.000 2.425 12 N HA 0.318 5.058 4.740 0.000 0.000 0.268 12 N C -1.209 174.095 175.510 -0.344 0.000 0.991 12 N CA -0.482 52.469 53.050 -0.165 0.000 0.931 12 N CB 2.100 40.576 38.487 -0.018 0.000 1.130 12 N HN 0.315 nan 8.380 nan 0.000 0.493 13 V N 3.546 123.196 119.914 -0.441 0.000 2.398 13 V HA 0.413 4.533 4.120 0.000 0.000 0.286 13 V C -0.914 174.912 176.094 -0.447 0.000 1.026 13 V CA -0.564 61.552 62.300 -0.307 0.000 0.868 13 V CB 0.179 31.930 31.823 -0.121 0.000 0.982 13 V HN 0.512 nan 8.190 nan 0.000 0.443 14 Y N 1.827 122.228 120.300 0.167 0.000 2.425 14 Y HA 0.430 4.980 4.550 0.000 0.000 0.344 14 Y C 1.022 177.082 175.900 0.265 0.000 0.969 14 Y CA -0.594 57.621 58.100 0.191 0.000 1.052 14 Y CB 2.530 41.097 38.460 0.178 0.000 1.215 14 Y HN 0.499 nan 8.280 nan 0.000 0.451 15 S N 0.996 116.898 115.700 0.337 0.000 2.506 15 S HA 0.275 4.746 4.470 0.000 0.000 0.219 15 S C 0.601 175.365 174.600 0.275 0.000 1.031 15 S CA 0.012 58.338 58.200 0.211 0.000 0.911 15 S CB 0.383 63.643 63.200 0.100 0.000 0.812 15 S HN 0.663 nan 8.310 nan 0.000 0.497 16 A N 2.611 125.607 122.820 0.292 0.000 2.309 16 A HA 0.538 4.859 4.320 0.000 0.000 0.290 16 A C -1.739 175.993 177.584 0.246 0.000 1.206 16 A CA -1.449 50.718 52.037 0.215 0.000 0.850 16 A CB 0.297 19.370 19.000 0.122 0.000 1.118 16 A HN 0.056 nan 8.150 nan 0.000 0.523 17 P HA -0.172 nan 4.420 nan 0.000 0.216 17 P C 1.749 178.961 177.300 -0.147 0.000 1.153 17 P CA 2.052 65.159 63.100 0.012 0.000 0.858 17 P CB 0.212 31.948 31.700 0.058 0.000 0.789 18 G N -0.551 108.205 108.800 -0.073 0.000 2.422 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 18 G C 1.253 176.064 174.900 -0.149 0.000 1.146 18 G CA 0.908 45.947 45.100 -0.101 0.000 0.769 18 G HN 0.181 nan 8.290 nan 0.000 0.547 19 D N -0.186 120.134 120.400 -0.132 0.000 2.084 19 D HA -0.093 4.547 4.640 0.000 0.000 0.196 19 D C 2.602 178.629 176.300 -0.455 0.000 0.985 19 D CA 0.877 54.753 54.000 -0.207 0.000 0.826 19 D CB -0.659 40.103 40.800 -0.062 0.000 0.978 19 D HN 0.105 nan 8.370 nan 0.000 0.456 20 V N 0.623 120.243 119.914 -0.490 0.000 2.427 20 V HA -0.191 3.929 4.120 0.000 0.000 0.248 20 V C 2.129 177.927 176.094 -0.492 0.000 1.051 20 V CA 2.031 63.949 62.300 -0.636 0.000 1.048 20 V CB -0.500 30.908 31.823 -0.692 0.000 0.666 20 V HN 0.193 nan 8.190 nan 0.000 0.456 21 A N -0.223 122.354 122.820 -0.405 0.000 1.865 21 A HA -0.268 4.052 4.320 0.000 0.000 0.217 21 A C 1.973 179.409 177.584 -0.247 0.000 1.191 21 A CA 2.212 54.074 52.037 -0.292 0.000 0.623 21 A CB -0.879 17.985 19.000 -0.226 0.000 0.826 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 D N -0.357 119.901 120.400 -0.238 0.000 2.104 22 D HA -0.110 4.530 4.640 0.000 0.000 0.194 22 D C 2.102 178.263 176.300 -0.231 0.000 0.994 22 D CA 1.511 55.392 54.000 -0.199 0.000 0.830 22 D CB -0.581 40.118 40.800 -0.168 0.000 0.959 22 D HN 0.203 nan 8.370 nan 0.000 0.452 23 V N 0.608 120.326 119.914 -0.327 0.000 2.295 23 V HA -0.236 3.885 4.120 0.000 0.000 0.246 23 V C 2.601 178.492 176.094 -0.337 0.000 1.049 23 V CA 1.942 64.026 62.300 -0.360 0.000 1.024 23 V CB -0.657 30.851 31.823 -0.526 0.000 0.648 23 V HN 0.204 nan 8.190 nan 0.000 0.447 24 S N -0.547 114.964 115.700 -0.316 0.000 2.359 24 S HA -0.277 4.193 4.470 0.000 0.000 0.224 24 S C 2.215 176.697 174.600 -0.198 0.000 1.035 24 S CA 2.088 60.137 58.200 -0.251 0.000 1.018 24 S CB -0.325 62.742 63.200 -0.222 0.000 0.876 24 S HN 0.528 nan 8.310 nan 0.000 0.448 25 R N 0.509 120.903 120.500 -0.177 0.000 2.097 25 R HA -0.125 4.216 4.340 0.000 0.000 0.236 25 R C 2.506 178.729 176.300 -0.129 0.000 1.135 25 R CA 1.654 57.674 56.100 -0.134 0.000 0.934 25 R CB -0.889 29.338 30.300 -0.121 0.000 0.846 25 R HN 0.477 nan 8.270 nan 0.000 0.431 26 A N 0.995 123.729 122.820 -0.144 0.000 1.903 26 A HA -0.209 4.112 4.320 0.000 0.000 0.219 26 A C 2.263 179.763 177.584 -0.140 0.000 1.191 26 A CA 1.691 53.652 52.037 -0.128 0.000 0.638 26 A CB -0.744 18.179 19.000 -0.129 0.000 0.823 26 A HN 0.392 nan 8.150 nan 0.000 0.451 27 L N -1.593 119.508 121.223 -0.205 0.000 2.046 27 L HA -0.180 4.160 4.340 0.000 0.000 0.208 27 L C 2.828 179.620 176.870 -0.131 0.000 1.077 27 L CA 1.617 56.330 54.840 -0.212 0.000 0.747 27 L CB -0.483 41.370 42.059 -0.344 0.000 0.896 27 L HN 0.431 nan 8.230 nan 0.000 0.432 28 R N 0.384 120.813 120.500 -0.119 0.000 2.096 28 R HA -0.206 4.135 4.340 0.000 0.000 0.240 28 R C 2.250 178.513 176.300 -0.062 0.000 1.139 28 R CA 1.622 57.673 56.100 -0.080 0.000 0.952 28 R CB -0.305 29.948 30.300 -0.078 0.000 0.854 28 R HN 0.335 nan 8.270 nan 0.000 0.436 29 L N -0.092 121.092 121.223 -0.066 0.000 2.291 29 L HA -0.077 4.263 4.340 0.000 0.000 0.214 29 L C 2.082 178.928 176.870 -0.039 0.000 1.120 29 L CA 1.391 56.202 54.840 -0.049 0.000 0.799 29 L CB -0.354 41.675 42.059 -0.050 0.000 0.925 29 L HN 0.384 nan 8.230 nan 0.000 0.446 30 T N -3.677 110.850 114.554 -0.045 0.000 3.107 30 T HA 0.254 4.604 4.350 0.000 0.000 0.249 30 T C 1.258 175.946 174.700 -0.019 0.000 1.096 30 T CA 0.369 62.452 62.100 -0.029 0.000 1.012 30 T CB 0.401 69.253 68.868 -0.027 0.000 0.977 30 T HN 0.430 nan 8.240 nan 0.000 0.527 31 G N 1.637 110.423 108.800 -0.024 0.000 2.165 31 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 31 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 31 G C -0.104 174.789 174.900 -0.012 0.000 1.035 31 G CA -0.639 44.452 45.100 -0.014 0.000 0.744 31 G HN 0.576 nan 8.290 nan 0.000 0.501 32 R N -0.518 119.966 120.500 -0.026 0.000 2.668 32 R HA 0.617 4.958 4.340 0.000 0.000 0.279 32 R C -0.107 176.180 176.300 -0.022 0.000 0.976 32 R CA -0.897 55.190 56.100 -0.023 0.000 0.978 32 R CB 0.985 31.258 30.300 -0.044 0.000 1.133 32 R HN 0.099 nan 8.270 nan 0.000 0.484 33 R N 1.328 121.825 120.500 -0.004 0.000 2.265 33 R HA 0.306 4.647 4.340 0.000 0.000 0.328 33 R C -0.600 175.706 176.300 0.011 0.000 0.969 33 R CA -0.808 55.295 56.100 0.006 0.000 0.832 33 R CB 1.385 31.700 30.300 0.024 0.000 1.139 33 R HN 0.282 nan 8.270 nan 0.000 0.457 34 V N 5.438 125.351 119.914 -0.001 0.000 2.461 34 V HA 0.261 4.382 4.120 0.000 0.000 0.275 34 V C 0.503 176.627 176.094 0.051 0.000 1.047 34 V CA -0.132 62.167 62.300 -0.002 0.000 0.955 34 V CB 1.116 32.914 31.823 -0.041 0.000 0.988 34 V HN 0.509 nan 8.190 nan 0.000 0.471 35 M N 6.122 125.769 119.600 0.079 0.000 2.294 35 M HA 0.521 5.001 4.480 0.000 0.000 0.335 35 M C -0.859 175.521 176.300 0.133 0.000 1.079 35 M CA -0.819 54.589 55.300 0.180 0.000 0.982 35 M CB 1.438 34.134 32.600 0.160 0.000 1.651 35 M HN 0.491 nan 8.290 nan 0.000 0.437 36 L N 4.167 125.502 121.223 0.187 0.000 2.333 36 L HA 0.674 5.015 4.340 0.000 0.000 0.280 36 L C -1.219 175.721 176.870 0.116 0.000 1.004 36 L CA -0.422 54.484 54.840 0.110 0.000 0.820 36 L CB 1.653 43.752 42.059 0.067 0.000 1.247 36 L HN 0.466 nan 8.230 nan 0.000 0.416 37 V N 6.766 126.703 119.914 0.039 0.000 2.305 37 V HA 0.431 4.551 4.120 0.000 0.000 0.275 37 V C -2.280 173.800 176.094 -0.023 0.000 1.020 37 V CA -1.354 60.935 62.300 -0.019 0.000 0.811 37 V CB 1.156 32.956 31.823 -0.038 0.000 1.031 37 V HN 0.709 nan 8.190 nan 0.000 0.439 38 P HA 0.390 nan 4.420 nan 0.000 0.282 38 P C -0.085 177.268 177.300 0.089 0.000 1.262 38 P CA 0.209 63.328 63.100 0.030 0.000 0.773 38 P CB 0.963 32.702 31.700 0.064 0.000 0.879 39 T N -0.513 114.111 114.554 0.116 0.000 2.838 39 T HA 0.555 4.906 4.350 0.000 0.000 0.292 39 T C 0.289 175.054 174.700 0.109 0.000 1.113 39 T CA -0.838 61.328 62.100 0.111 0.000 1.008 39 T CB 1.108 69.963 68.868 -0.020 0.000 1.259 39 T HN 0.150 nan 8.240 nan 0.000 0.520 40 M N 1.268 120.917 119.600 0.082 0.000 2.576 40 M HA 0.393 4.874 4.480 0.000 0.000 0.322 40 M C 1.103 177.398 176.300 -0.007 0.000 1.184 40 M CA -0.003 55.339 55.300 0.070 0.000 0.967 40 M CB -0.051 32.635 32.600 0.143 0.000 1.372 40 M HN 1.244 nan 8.290 nan 0.000 0.509 41 G N 1.339 110.081 108.800 -0.097 0.000 2.693 41 G HA2 -0.068 3.892 3.960 0.000 0.000 0.226 41 G HA3 -0.068 3.892 3.960 0.000 0.000 0.226 41 G C 0.183 174.975 174.900 -0.181 0.000 1.354 41 G CA -0.174 44.844 45.100 -0.137 0.000 0.873 41 G HN 1.143 nan 8.290 nan 0.000 0.562 42 A N -2.009 120.744 122.820 -0.111 0.000 2.610 42 A HA -0.022 4.298 4.320 0.000 0.000 0.299 42 A C 0.683 178.189 177.584 -0.130 0.000 1.487 42 A CA 1.799 53.801 52.037 -0.059 0.000 0.743 42 A CB -2.007 17.009 19.000 0.027 0.000 1.070 42 A HN 1.832 nan 8.150 nan 0.000 0.439 43 L N 0.774 121.868 121.223 -0.216 0.000 2.417 43 L HA 0.655 4.995 4.340 0.000 0.000 0.268 43 L C 0.880 177.748 176.870 -0.004 0.000 1.158 43 L CA -0.142 54.486 54.840 -0.353 0.000 0.819 43 L CB 0.624 42.525 42.059 -0.264 0.000 1.112 43 L HN 0.846 nan 8.230 nan 0.000 0.458 44 H N -1.239 118.061 119.070 0.383 0.000 3.048 44 H HA 0.357 4.914 4.556 0.000 0.000 0.296 44 H C 0.135 175.565 175.328 0.169 0.000 1.508 44 H CA -0.897 55.274 56.048 0.205 0.000 1.250 44 H CB 0.391 30.242 29.762 0.147 0.000 1.896 44 H HN 0.307 nan 8.280 nan 0.000 0.604 45 E N 0.186 120.601 120.200 0.359 0.000 2.209 45 E HA -0.111 4.239 4.350 0.000 0.000 0.196 45 E C 2.068 178.792 176.600 0.206 0.000 0.993 45 E CA 1.274 57.797 56.400 0.205 0.000 0.819 45 E CB -0.637 29.136 29.700 0.122 0.000 0.745 45 E HN 0.835 nan 8.360 nan 0.000 0.477 46 G N 0.683 109.717 108.800 0.390 0.000 2.459 46 G HA2 -0.282 3.679 3.960 0.000 0.000 0.217 46 G HA3 -0.282 3.679 3.960 0.000 0.000 0.217 46 G C 1.203 176.065 174.900 -0.062 0.000 1.183 46 G CA 1.238 46.424 45.100 0.143 0.000 0.776 46 G HN 0.373 nan 8.290 nan 0.000 0.552 47 H N 0.215 119.246 119.070 -0.065 0.000 2.387 47 H HA 0.102 4.658 4.556 0.000 0.000 0.299 47 H C 2.574 177.876 175.328 -0.043 0.000 1.090 47 H CA 0.973 56.967 56.048 -0.090 0.000 1.332 47 H CB -0.158 29.496 29.762 -0.180 0.000 1.386 47 H HN 0.240 nan 8.280 nan 0.000 0.516 48 L N 0.018 121.298 121.223 0.095 0.000 2.141 48 L HA -0.124 4.216 4.340 0.000 0.000 0.209 48 L C 2.711 179.592 176.870 0.019 0.000 1.094 48 L CA 0.761 55.629 54.840 0.048 0.000 0.763 48 L CB -0.585 41.505 42.059 0.053 0.000 0.908 48 L HN 0.375 nan 8.230 nan 0.000 0.437 49 A N 0.284 123.123 122.820 0.032 0.000 1.902 49 A HA -0.185 4.135 4.320 0.000 0.000 0.217 49 A C 2.154 179.736 177.584 -0.002 0.000 1.181 49 A CA 1.487 53.537 52.037 0.022 0.000 0.623 49 A CB -0.493 18.533 19.000 0.043 0.000 0.818 49 A HN 0.258 nan 8.150 nan 0.000 0.443 50 L N -0.607 120.617 121.223 0.002 0.000 2.017 50 L HA -0.136 4.204 4.340 0.000 0.000 0.208 50 L C 2.594 179.338 176.870 -0.211 0.000 1.073 50 L CA 1.429 56.243 54.840 -0.042 0.000 0.745 50 L CB -0.919 41.154 42.059 0.024 0.000 0.894 50 L HN 0.194 nan 8.230 nan 0.000 0.432 51 V N -0.346 119.488 119.914 -0.134 0.000 2.252 51 V HA -0.372 3.748 4.120 0.000 0.000 0.249 51 V C 2.690 178.672 176.094 -0.188 0.000 1.056 51 V CA 2.056 64.259 62.300 -0.162 0.000 1.022 51 V CB -0.575 31.206 31.823 -0.070 0.000 0.641 51 V HN 0.414 nan 8.190 nan 0.000 0.445 52 R N -0.209 120.221 120.500 -0.117 0.000 2.115 52 R HA -0.037 4.303 4.340 0.000 0.000 0.230 52 R C 2.372 178.603 176.300 -0.116 0.000 1.111 52 R CA 1.281 57.328 56.100 -0.088 0.000 0.976 52 R CB -0.565 29.713 30.300 -0.036 0.000 0.870 52 R HN 0.558 nan 8.270 nan 0.000 0.445 53 A N 1.079 123.807 122.820 -0.154 0.000 1.902 53 A HA -0.086 4.234 4.320 0.000 0.000 0.217 53 A C 2.326 179.725 177.584 -0.307 0.000 1.181 53 A CA 1.632 53.595 52.037 -0.124 0.000 0.623 53 A CB -0.613 18.388 19.000 0.002 0.000 0.818 53 A HN 0.380 nan 8.150 nan 0.000 0.443 54 A N -0.440 121.929 122.820 -0.751 0.000 1.898 54 A HA -0.100 4.220 4.320 0.000 0.000 0.216 54 A C 2.114 179.540 177.584 -0.263 0.000 1.181 54 A CA 1.598 53.133 52.037 -0.837 0.000 0.620 54 A CB -0.379 18.011 19.000 -1.017 0.000 0.819 54 A HN 0.463 nan 8.150 nan 0.000 0.442 55 K N -0.219 120.065 120.400 -0.194 0.000 2.097 55 K HA -0.183 4.138 4.320 0.000 0.000 0.206 55 K C 2.143 178.720 176.600 -0.038 0.000 1.049 55 K CA 1.600 57.837 56.287 -0.085 0.000 0.933 55 K CB -0.187 32.274 32.500 -0.065 0.000 0.717 55 K HN 0.716 nan 8.250 nan 0.000 0.442 56 R N 0.486 120.966 120.500 -0.033 0.000 2.280 56 R HA 0.038 4.379 4.340 0.000 0.000 0.207 56 R C 0.351 176.667 176.300 0.027 0.000 1.043 56 R CA 0.185 56.287 56.100 0.003 0.000 1.006 56 R CB -0.287 30.020 30.300 0.011 0.000 0.885 56 R HN -0.180 nan 8.270 nan 0.000 0.467 57 V N 4.084 124.022 119.914 0.040 0.000 2.485 57 V HA 0.111 4.231 4.120 0.000 0.000 0.287 57 V C -1.988 174.132 176.094 0.044 0.000 1.022 57 V CA -1.476 60.864 62.300 0.066 0.000 1.067 57 V CB 0.815 32.706 31.823 0.114 0.000 0.967 57 V HN 0.162 nan 8.190 nan 0.000 0.479 58 P HA 0.155 nan 4.420 nan 0.000 0.262 58 P C 0.937 178.254 177.300 0.028 0.000 1.182 58 P CA 1.288 64.406 63.100 0.029 0.000 0.761 58 P CB 0.516 32.232 31.700 0.026 0.000 0.795 59 G N 2.024 110.839 108.800 0.026 0.000 2.155 59 G HA2 -0.258 3.703 3.960 0.000 0.000 0.257 59 G HA3 -0.258 3.703 3.960 0.000 0.000 0.257 59 G C 0.318 175.233 174.900 0.025 0.000 0.983 59 G CA 0.310 45.425 45.100 0.024 0.000 0.676 59 G HN 0.764 nan 8.290 nan 0.000 0.528 60 S N -1.286 114.432 115.700 0.029 0.000 2.562 60 S HA 0.584 5.054 4.470 0.000 0.000 0.281 60 S C 0.202 174.818 174.600 0.028 0.000 1.333 60 S CA -0.005 58.212 58.200 0.029 0.000 1.052 60 S CB 2.556 65.770 63.200 0.022 0.000 0.884 60 S HN 1.568 nan 8.310 nan 0.000 0.506 61 V N 3.485 123.412 119.914 0.021 0.000 2.540 61 V HA 0.567 4.687 4.120 0.000 0.000 0.302 61 V C -0.827 175.282 176.094 0.025 0.000 1.035 61 V CA -0.742 61.577 62.300 0.032 0.000 0.873 61 V CB 1.825 33.647 31.823 -0.003 0.000 0.992 61 V HN 0.902 nan 8.190 nan 0.000 0.428 62 V N 7.312 127.248 119.914 0.037 0.000 2.370 62 V HA 0.435 4.555 4.120 0.000 0.000 0.279 62 V C -0.084 176.039 176.094 0.048 0.000 1.029 62 V CA -0.466 61.843 62.300 0.014 0.000 0.870 62 V CB 1.628 33.433 31.823 -0.029 0.000 0.984 62 V HN 0.650 nan 8.190 nan 0.000 0.451 63 V N 6.236 126.178 119.914 0.046 0.000 2.350 63 V HA 0.358 4.478 4.120 0.000 0.000 0.276 63 V C -0.044 176.097 176.094 0.079 0.000 1.028 63 V CA -0.476 61.870 62.300 0.077 0.000 0.860 63 V CB 1.661 33.517 31.823 0.054 0.000 0.990 63 V HN 0.617 nan 8.190 nan 0.000 0.453 64 V N 4.984 124.955 119.914 0.095 0.000 2.370 64 V HA 0.424 4.544 4.120 0.000 0.000 0.279 64 V C 0.448 176.624 176.094 0.137 0.000 1.029 64 V CA -0.388 61.962 62.300 0.082 0.000 0.870 64 V CB 1.824 33.672 31.823 0.042 0.000 0.984 64 V HN 0.973 nan 8.190 nan 0.000 0.451 65 S N 5.931 121.720 115.700 0.148 0.000 2.525 65 S HA 0.779 5.249 4.470 0.000 0.000 0.278 65 S C -0.657 174.006 174.600 0.105 0.000 1.234 65 S CA -0.616 57.696 58.200 0.185 0.000 1.058 65 S CB 1.172 64.528 63.200 0.260 0.000 0.983 65 S HN 0.511 nan 8.310 nan 0.000 0.495 66 I N 3.325 123.933 120.570 0.062 0.000 2.439 66 I HA 0.544 4.714 4.170 0.000 0.000 0.283 66 I C -1.321 174.865 176.117 0.116 0.000 1.023 66 I CA -0.485 60.848 61.300 0.055 0.000 1.100 66 I CB 1.402 39.408 38.000 0.009 0.000 1.238 66 I HN 0.721 nan 8.210 nan 0.000 0.445 67 F N 6.929 126.860 119.950 -0.032 0.000 2.651 67 F HA 0.426 4.954 4.527 0.000 0.000 0.329 67 F C -1.452 174.389 175.800 0.068 0.000 1.186 67 F CA -0.689 57.297 58.000 -0.023 0.000 1.046 67 F CB 1.309 40.276 39.000 -0.054 0.000 1.296 67 F HN 0.003 nan 8.300 nan 0.000 0.497 68 V N 5.491 125.061 119.914 -0.572 0.000 2.368 68 V HA 0.202 4.322 4.120 0.000 0.000 0.266 68 V C -0.131 175.507 176.094 -0.761 0.000 1.045 68 V CA -0.512 61.547 62.300 -0.402 0.000 0.899 68 V CB 0.842 32.507 31.823 -0.263 0.000 1.006 68 V HN 0.656 nan 8.190 nan 0.000 0.470 69 N N 8.589 127.094 118.700 -0.324 0.000 2.415 69 N HA 0.279 5.019 4.740 0.000 0.000 0.246 69 N C -1.008 174.596 175.510 0.158 0.000 1.078 69 N CA -1.964 50.990 53.050 -0.160 0.000 0.942 69 N CB 1.483 40.102 38.487 0.220 0.000 1.140 69 N HN 0.264 nan 8.380 nan 0.000 0.501 70 P HA -0.187 nan 4.420 nan 0.000 0.219 70 P C 1.278 178.674 177.300 0.160 0.000 1.146 70 P CA 1.076 64.236 63.100 0.099 0.000 0.808 70 P CB 0.262 31.957 31.700 -0.007 0.000 0.779 71 M N 0.090 119.750 119.600 0.100 0.000 2.419 71 M HA -0.096 4.385 4.480 0.000 0.000 0.264 71 M C 1.947 178.275 176.300 0.047 0.000 1.082 71 M CA 1.351 56.673 55.300 0.037 0.000 1.119 71 M CB -0.249 32.352 32.600 0.001 0.000 1.398 71 M HN -0.039 nan 8.290 nan 0.000 0.453 72 Q N -0.862 118.967 119.800 0.049 0.000 2.280 72 Q HA 0.135 4.475 4.340 0.000 0.000 0.201 72 Q C -0.368 175.534 176.000 -0.163 0.000 0.890 72 Q CA -0.128 55.611 55.803 -0.108 0.000 0.947 72 Q CB 0.093 28.671 28.738 -0.268 0.000 1.081 72 Q HN 0.291 nan 8.270 nan 0.000 0.502 85 T N 0.277 114.822 114.554 -0.014 0.000 3.332 85 T HA 0.246 4.596 4.350 0.000 0.000 0.385 85 T C -2.190 172.498 174.700 -0.020 0.000 1.695 85 T CA -1.816 60.276 62.100 -0.014 0.000 1.397 85 T CB 1.209 70.071 68.868 -0.009 0.000 1.100 85 T HN 0.089 nan 8.240 nan 0.000 0.669 86 P HA -0.081 nan 4.420 nan 0.000 0.213 86 P C 1.325 178.614 177.300 -0.018 0.000 1.170 86 P CA 1.052 64.141 63.100 -0.018 0.000 0.893 86 P CB 0.202 31.894 31.700 -0.014 0.000 0.784 87 D N -0.528 119.863 120.400 -0.015 0.000 2.123 87 D HA -0.188 4.453 4.640 0.000 0.000 0.196 87 D C 1.750 178.041 176.300 -0.015 0.000 0.992 87 D CA 1.386 55.377 54.000 -0.015 0.000 0.833 87 D CB -0.850 39.942 40.800 -0.013 0.000 0.954 87 D HN 0.235 nan 8.370 nan 0.000 0.455 88 D N 0.439 120.831 120.400 -0.014 0.000 2.117 88 D HA -0.144 4.496 4.640 0.000 0.000 0.197 88 D C 1.448 177.737 176.300 -0.018 0.000 0.987 88 D CA 1.081 55.073 54.000 -0.013 0.000 0.829 88 D CB 0.188 40.983 40.800 -0.009 0.000 0.961 88 D HN -0.063 nan 8.370 nan 0.000 0.460 89 D N -0.079 120.305 120.400 -0.026 0.000 2.104 89 D HA -0.142 4.498 4.640 0.000 0.000 0.194 89 D C 2.288 178.571 176.300 -0.028 0.000 0.994 89 D CA 0.658 54.635 54.000 -0.039 0.000 0.830 89 D CB -0.360 40.407 40.800 -0.054 0.000 0.959 89 D HN 0.323 nan 8.370 nan 0.000 0.452 90 L N 0.653 121.863 121.223 -0.022 0.000 2.079 90 L HA -0.171 4.169 4.340 0.000 0.000 0.210 90 L C 2.550 179.410 176.870 -0.016 0.000 1.081 90 L CA 1.139 55.968 54.840 -0.017 0.000 0.752 90 L CB -0.442 41.607 42.059 -0.017 0.000 0.896 90 L HN -0.015 nan 8.230 nan 0.000 0.433 91 A N -0.544 122.267 122.820 -0.016 0.000 1.902 91 A HA -0.238 4.082 4.320 0.000 0.000 0.217 91 A C 2.228 179.806 177.584 -0.010 0.000 1.181 91 A CA 1.452 53.481 52.037 -0.013 0.000 0.623 91 A CB -0.427 18.566 19.000 -0.012 0.000 0.818 91 A HN 0.464 nan 8.150 nan 0.000 0.443 92 Q N -0.462 119.333 119.800 -0.010 0.000 2.084 92 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 92 Q C 2.097 178.094 176.000 -0.006 0.000 0.978 92 Q CA 1.479 57.279 55.803 -0.005 0.000 0.844 92 Q CB -0.335 28.400 28.738 -0.005 0.000 0.898 92 Q HN 0.696 nan 8.270 nan 0.000 0.426 93 L N -0.059 121.159 121.223 -0.009 0.000 2.046 93 L HA -0.187 4.153 4.340 0.000 0.000 0.208 93 L C 2.626 179.494 176.870 -0.003 0.000 1.077 93 L CA 1.068 55.905 54.840 -0.005 0.000 0.747 93 L CB -0.425 41.633 42.059 -0.002 0.000 0.896 93 L HN 0.181 nan 8.230 nan 0.000 0.432 94 R N 0.263 120.759 120.500 -0.007 0.000 2.094 94 R HA -0.222 4.119 4.340 0.000 0.000 0.239 94 R C 2.390 178.685 176.300 -0.008 0.000 1.137 94 R CA 1.745 57.839 56.100 -0.010 0.000 0.943 94 R CB -0.358 29.932 30.300 -0.017 0.000 0.850 94 R HN 0.370 nan 8.270 nan 0.000 0.433 95 A N 0.809 123.625 122.820 -0.007 0.000 1.940 95 A HA -0.163 4.157 4.320 0.000 0.000 0.219 95 A C 1.719 179.301 177.584 -0.003 0.000 1.176 95 A CA 1.578 53.613 52.037 -0.005 0.000 0.631 95 A CB -0.327 18.672 19.000 -0.002 0.000 0.814 95 A HN 0.332 nan 8.150 nan 0.000 0.446 96 E N -1.221 118.978 120.200 -0.003 0.000 2.511 96 E HA 0.130 4.480 4.350 0.000 0.000 0.196 96 E C 1.268 177.865 176.600 -0.004 0.000 1.066 96 E CA 0.675 57.073 56.400 -0.004 0.000 0.871 96 E CB -0.365 29.331 29.700 -0.007 0.000 0.863 96 E HN 0.823 nan 8.360 nan 0.000 0.520 97 G N 1.252 110.052 108.800 -0.001 0.000 2.160 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 97 G C 0.455 175.364 174.900 0.015 0.000 1.008 97 G CA 0.402 45.505 45.100 0.005 0.000 0.724 97 G HN 0.184 nan 8.290 nan 0.000 0.514 98 V N 0.133 120.056 119.914 0.015 0.000 2.655 98 V HA 0.171 4.292 4.120 0.000 0.000 0.300 98 V C 1.458 177.589 176.094 0.062 0.000 1.044 98 V CA 1.125 63.444 62.300 0.033 0.000 1.095 98 V CB 1.330 33.167 31.823 0.023 0.000 0.952 98 V HN 0.546 nan 8.190 nan 0.000 0.485 99 E N 3.732 124.001 120.200 0.116 0.000 2.364 99 E HA 0.276 4.626 4.350 0.000 0.000 0.196 99 E C -0.140 176.620 176.600 0.266 0.000 0.990 99 E CA 0.425 56.939 56.400 0.189 0.000 0.886 99 E CB 0.518 30.413 29.700 0.327 0.000 0.866 99 E HN 0.606 nan 8.360 nan 0.000 0.493 100 I N 0.777 121.485 120.570 0.230 0.000 2.499 100 I HA 0.412 4.582 4.170 0.000 0.000 0.288 100 I C -0.969 175.261 176.117 0.190 0.000 1.048 100 I CA -0.963 60.497 61.300 0.267 0.000 1.062 100 I CB 2.076 40.267 38.000 0.319 0.000 1.238 100 I HN -0.138 nan 8.210 nan 0.000 0.426 101 A N 5.874 128.798 122.820 0.173 0.000 2.318 101 A HA 0.713 5.034 4.320 0.000 0.000 0.324 101 A C -1.297 176.465 177.584 0.296 0.000 1.170 101 A CA -0.341 51.799 52.037 0.171 0.000 0.810 101 A CB 0.952 20.001 19.000 0.082 0.000 1.198 101 A HN 0.536 nan 8.150 nan 0.000 0.484 102 F N 3.652 123.669 119.950 0.112 0.000 2.361 102 F HA 0.534 5.061 4.527 0.000 0.000 0.364 102 F C 0.453 176.307 175.800 0.090 0.000 1.117 102 F CA -0.806 57.265 58.000 0.119 0.000 1.071 102 F CB 1.571 40.623 39.000 0.087 0.000 1.188 102 F HN 0.451 nan 8.300 nan 0.000 0.464 103 T N 5.545 119.999 114.554 -0.167 0.000 3.390 103 T HA 0.455 4.805 4.350 0.000 0.000 0.351 103 T C -2.950 171.576 174.700 -0.290 0.000 1.759 103 T CA -1.826 60.152 62.100 -0.203 0.000 1.561 103 T CB 0.416 69.260 68.868 -0.039 0.000 1.011 103 T HN 0.352 nan 8.240 nan 0.000 0.689 104 P HA 0.298 nan 4.420 nan 0.000 0.279 104 P C 0.407 177.659 177.300 -0.079 0.000 1.252 104 P CA -0.152 62.700 63.100 -0.412 0.000 0.811 104 P CB 1.025 32.261 31.700 -0.773 0.000 1.035 105 T N -2.237 112.317 114.554 0.001 0.000 2.816 105 T HA 0.143 4.493 4.350 0.000 0.000 0.282 105 T C 1.401 176.244 174.700 0.237 0.000 0.993 105 T CA -0.118 62.058 62.100 0.127 0.000 0.994 105 T CB -0.466 68.453 68.868 0.085 0.000 1.025 105 T HN 0.298 nan 8.240 nan 0.000 0.529 106 T N 1.248 116.021 114.554 0.364 0.000 2.746 106 T HA -0.060 4.290 4.350 0.000 0.000 0.267 106 T C 2.358 177.246 174.700 0.314 0.000 1.039 106 T CA 1.480 63.870 62.100 0.484 0.000 1.142 106 T CB -0.854 68.215 68.868 0.335 0.000 0.866 106 T HN 0.797 nan 8.240 nan 0.000 0.444 107 A N 1.205 124.137 122.820 0.187 0.000 1.933 107 A HA 0.155 4.475 4.320 0.000 0.000 0.218 107 A C 2.579 180.212 177.584 0.082 0.000 1.175 107 A CA 1.792 53.909 52.037 0.133 0.000 0.628 107 A CB -0.911 18.144 19.000 0.090 0.000 0.814 107 A HN 0.513 nan 8.150 nan 0.000 0.444 108 A N -1.272 121.570 122.820 0.037 0.000 1.929 108 A HA 0.011 4.332 4.320 0.000 0.000 0.216 108 A C 2.119 179.644 177.584 -0.097 0.000 1.176 108 A CA 1.641 53.670 52.037 -0.013 0.000 0.628 108 A CB -0.358 18.636 19.000 -0.011 0.000 0.816 108 A HN 0.410 nan 8.150 nan 0.000 0.444 109 M N -1.800 117.672 119.600 -0.214 0.000 2.288 109 M HA 0.059 4.539 4.480 0.000 0.000 0.266 109 M C -0.038 175.915 176.300 -0.579 0.000 1.072 109 M CA 1.114 56.101 55.300 -0.522 0.000 1.132 109 M CB -0.716 31.304 32.600 -0.966 0.000 1.386 109 M HN 0.492 nan 8.290 nan 0.000 0.432 110 Y N 0.005 120.322 120.300 0.028 0.000 2.495 110 Y HA 0.259 4.809 4.550 0.000 0.000 0.362 110 Y C -1.509 174.417 175.900 0.042 0.000 0.956 110 Y CA -1.693 56.438 58.100 0.052 0.000 1.127 110 Y CB -0.060 38.453 38.460 0.090 0.000 1.173 110 Y HN 0.126 nan 8.280 nan 0.000 0.639 111 P HA -0.097 nan 4.420 nan 0.000 0.223 111 P C 0.219 177.570 177.300 0.085 0.000 1.151 111 P CA 1.415 64.564 63.100 0.082 0.000 0.787 111 P CB 0.556 32.281 31.700 0.042 0.000 0.788 112 D N -0.550 119.911 120.400 0.101 0.000 2.462 112 D HA 0.234 4.874 4.640 0.000 0.000 0.221 112 D C 1.242 177.600 176.300 0.096 0.000 1.173 112 D CA 0.369 54.419 54.000 0.083 0.000 0.831 112 D CB 0.838 41.676 40.800 0.064 0.000 1.001 112 D HN 0.107 nan 8.370 nan 0.000 0.499 113 G N 1.429 110.309 108.800 0.132 0.000 2.645 113 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 113 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 113 G C -0.323 174.637 174.900 0.100 0.000 1.331 113 G CA -0.734 44.426 45.100 0.099 0.000 0.890 113 G HN 0.267 nan 8.290 nan 0.000 0.572 114 L N 1.310 122.538 121.223 0.009 0.000 2.283 114 L HA 0.536 4.877 4.340 0.000 0.000 0.287 114 L C 1.344 178.239 176.870 0.041 0.000 1.073 114 L CA -0.030 54.812 54.840 0.003 0.000 0.822 114 L CB 1.165 43.187 42.059 -0.062 0.000 1.186 114 L HN 0.818 nan 8.230 nan 0.000 0.436 115 R N 1.234 121.778 120.500 0.073 0.000 2.588 115 R HA 0.278 4.618 4.340 0.000 0.000 0.115 115 R C -0.127 176.206 176.300 0.056 0.000 1.578 115 R CA -0.312 55.822 56.100 0.056 0.000 1.329 115 R CB 0.517 30.851 30.300 0.057 0.000 1.152 115 R HN 0.460 nan 8.270 nan 0.000 0.437 116 T N 1.978 116.568 114.554 0.059 0.000 2.870 116 T HA 0.267 4.617 4.350 0.000 0.000 0.300 116 T C -0.131 174.615 174.700 0.077 0.000 0.989 116 T CA 0.087 62.218 62.100 0.051 0.000 1.139 116 T CB 1.151 70.037 68.868 0.031 0.000 0.920 116 T HN 0.579 nan 8.240 nan 0.000 0.537 117 T N -0.995 113.605 114.554 0.076 0.000 2.804 117 T HA 0.668 5.018 4.350 0.000 0.000 0.290 117 T C -0.571 174.197 174.700 0.114 0.000 1.099 117 T CA -0.877 61.285 62.100 0.103 0.000 1.011 117 T CB 0.935 69.859 68.868 0.092 0.000 1.291 117 T HN 0.268 nan 8.240 nan 0.000 0.523 118 V N 1.601 121.600 119.914 0.142 0.000 2.427 118 V HA 0.558 4.678 4.120 0.000 0.000 0.286 118 V C -0.160 176.009 176.094 0.125 0.000 1.034 118 V CA -0.587 61.824 62.300 0.185 0.000 0.893 118 V CB 1.194 33.148 31.823 0.219 0.000 0.982 118 V HN 0.980 nan 8.190 nan 0.000 0.452 119 Q N 6.314 126.187 119.800 0.122 0.000 2.400 119 Q HA 0.487 4.827 4.340 0.000 0.000 0.255 119 Q C -2.539 173.481 176.000 0.033 0.000 1.008 119 Q CA -1.278 54.569 55.803 0.073 0.000 0.841 119 Q CB 1.448 30.228 28.738 0.071 0.000 1.220 119 Q HN 0.553 nan 8.270 nan 0.000 0.474 120 P HA 0.233 nan 4.420 nan 0.000 0.272 120 P C -0.067 177.203 177.300 -0.050 0.000 1.240 120 P CA -0.328 62.744 63.100 -0.046 0.000 0.791 120 P CB 0.674 32.361 31.700 -0.020 0.000 0.978 121 G N 1.063 109.808 108.800 -0.091 0.000 2.611 121 G HA2 0.169 4.129 3.960 0.000 0.000 0.273 121 G HA3 0.169 4.129 3.960 0.000 0.000 0.273 121 G C -1.544 173.321 174.900 -0.059 0.000 1.305 121 G CA -0.752 44.303 45.100 -0.074 0.000 1.010 121 G HN 0.325 nan 8.290 nan 0.000 0.509 122 P HA -0.097 nan 4.420 nan 0.000 0.221 122 P C 2.001 179.271 177.300 -0.049 0.000 1.145 122 P CA 0.204 63.283 63.100 -0.036 0.000 0.795 122 P CB 0.079 31.758 31.700 -0.034 0.000 0.775 123 L N 0.349 121.521 121.223 -0.085 0.000 2.127 123 L HA -0.105 4.235 4.340 0.000 0.000 0.211 123 L C 2.184 178.986 176.870 -0.113 0.000 1.089 123 L CA 1.894 56.665 54.840 -0.115 0.000 0.757 123 L CB -1.473 40.484 42.059 -0.170 0.000 0.899 123 L HN -0.081 nan 8.230 nan 0.000 0.434 124 A N -0.893 121.875 122.820 -0.088 0.000 2.178 124 A HA 0.065 4.386 4.320 0.000 0.000 0.218 124 A C 2.238 179.922 177.584 0.167 0.000 1.157 124 A CA 1.278 53.346 52.037 0.051 0.000 0.689 124 A CB -0.847 18.215 19.000 0.102 0.000 0.787 124 A HN 0.556 nan 8.150 nan 0.000 0.465 125 A N -0.732 122.130 122.820 0.070 0.000 2.238 125 A HA 0.259 4.579 4.320 0.000 0.000 0.210 125 A C 0.713 178.327 177.584 0.050 0.000 1.179 125 A CA -0.040 52.037 52.037 0.066 0.000 0.827 125 A CB 0.058 19.078 19.000 0.032 0.000 0.856 125 A HN 0.583 nan 8.150 nan 0.000 0.488 126 E N -0.868 119.349 120.200 0.029 0.000 2.232 126 E HA 0.592 4.942 4.350 0.000 0.000 0.265 126 E C 0.232 176.811 176.600 -0.035 0.000 1.001 126 E CA -0.666 55.719 56.400 -0.025 0.000 0.870 126 E CB 1.105 30.764 29.700 -0.068 0.000 1.175 126 E HN 0.212 nan 8.360 nan 0.000 0.407 127 L N -0.117 120.999 121.223 -0.179 0.000 5.323 127 L HA -0.423 3.918 4.340 0.000 0.000 0.053 127 L C 1.719 178.582 176.870 -0.011 0.000 3.097 127 L CA 1.326 55.912 54.840 -0.424 0.000 1.447 127 L CB -1.124 40.654 42.059 -0.469 0.000 2.992 127 L HN 0.615 nan 8.230 nan 0.000 0.968 128 E N 0.634 120.953 120.200 0.199 0.000 2.204 128 E HA -0.115 4.235 4.350 0.000 0.000 0.195 128 E C 1.880 178.573 176.600 0.155 0.000 0.990 128 E CA 1.380 57.933 56.400 0.256 0.000 0.821 128 E CB -0.402 29.466 29.700 0.280 0.000 0.750 128 E HN 0.742 nan 8.360 nan 0.000 0.477 129 G N 0.676 109.625 108.800 0.249 0.000 2.559 129 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 129 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 129 G C 1.468 176.422 174.900 0.089 0.000 1.126 129 G CA 0.722 45.930 45.100 0.180 0.000 0.778 129 G HN 0.365 nan 8.290 nan 0.000 0.543 130 G N 2.097 110.944 108.800 0.078 0.000 2.666 130 G HA2 -0.139 3.822 3.960 0.000 0.000 0.215 130 G HA3 -0.139 3.822 3.960 0.000 0.000 0.215 130 G C 0.450 175.376 174.900 0.044 0.000 1.294 130 G CA 1.292 46.428 45.100 0.060 0.000 0.811 130 G HN 0.422 nan 8.290 nan 0.000 0.594 131 P HA 0.015 nan 4.420 nan 0.000 0.219 131 P C 0.597 177.890 177.300 -0.013 0.000 1.150 131 P CA 0.811 63.918 63.100 0.011 0.000 0.814 131 P CB 0.309 32.011 31.700 0.004 0.000 0.787 132 R N 0.248 120.730 120.500 -0.030 0.000 2.587 132 R HA 0.233 4.573 4.340 0.000 0.000 0.283 132 R C -1.904 174.391 176.300 -0.009 0.000 1.472 132 R CA -1.873 54.195 56.100 -0.053 0.000 1.578 132 R CB 0.601 30.802 30.300 -0.165 0.000 1.130 132 R HN 0.176 nan 8.270 nan 0.000 0.602 133 P HA -0.089 nan 4.420 nan 0.000 0.228 133 P C 0.890 178.220 177.300 0.050 0.000 1.151 133 P CA 1.163 64.289 63.100 0.045 0.000 0.770 133 P CB 0.348 32.068 31.700 0.034 0.000 0.786 134 T N -5.990 108.583 114.554 0.032 0.000 3.044 134 T HA 0.053 4.403 4.350 0.000 0.000 0.260 134 T C 1.667 176.369 174.700 0.004 0.000 1.019 134 T CA 0.041 62.157 62.100 0.027 0.000 0.921 134 T CB -0.908 67.972 68.868 0.020 0.000 1.053 134 T HN 0.021 nan 8.240 nan 0.000 0.533 135 H N 1.107 120.086 119.070 -0.151 0.000 2.290 135 H HA 0.038 4.594 4.556 0.000 0.000 0.298 135 H C 1.365 176.544 175.328 -0.249 0.000 1.087 135 H CA 1.873 57.740 56.048 -0.301 0.000 1.291 135 H CB -0.682 28.749 29.762 -0.552 0.000 1.369 135 H HN 0.475 nan 8.280 nan 0.000 0.492 136 F N -0.061 119.787 119.950 -0.170 0.000 2.325 136 F HA 0.022 4.549 4.527 0.000 0.000 0.299 136 F C 2.736 178.446 175.800 -0.150 0.000 1.090 136 F CA 0.385 58.247 58.000 -0.230 0.000 1.392 136 F CB -0.271 38.672 39.000 -0.096 0.000 1.053 136 F HN 0.352 nan 8.300 nan 0.000 0.521 137 A N 0.630 123.496 122.820 0.077 0.000 1.883 137 A HA -0.140 4.180 4.320 0.000 0.000 0.217 137 A C 2.526 180.132 177.584 0.037 0.000 1.186 137 A CA 1.946 54.017 52.037 0.056 0.000 0.624 137 A CB -1.565 17.466 19.000 0.053 0.000 0.822 137 A HN 0.399 nan 8.150 nan 0.000 0.444 138 G N -0.579 108.209 108.800 -0.020 0.000 2.421 138 G HA2 -0.127 3.834 3.960 0.000 0.000 0.216 138 G HA3 -0.127 3.834 3.960 0.000 0.000 0.216 138 G C 1.537 176.448 174.900 0.018 0.000 1.171 138 G CA 1.304 46.404 45.100 0.000 0.000 0.775 138 G HN 0.329 nan 8.290 nan 0.000 0.543 139 V N 0.675 120.527 119.914 -0.103 0.000 2.255 139 V HA -0.155 3.965 4.120 0.000 0.000 0.247 139 V C 2.879 179.012 176.094 0.065 0.000 1.051 139 V CA 1.563 63.847 62.300 -0.026 0.000 1.018 139 V CB -0.491 31.285 31.823 -0.078 0.000 0.641 139 V HN 0.242 nan 8.190 nan 0.000 0.445 140 L N -0.336 120.917 121.223 0.051 0.000 2.141 140 L HA -0.112 4.228 4.340 0.000 0.000 0.209 140 L C 2.550 179.487 176.870 0.112 0.000 1.094 140 L CA 2.079 56.950 54.840 0.051 0.000 0.763 140 L CB -1.200 40.867 42.059 0.013 0.000 0.908 140 L HN 0.337 nan 8.230 nan 0.000 0.437 141 T N -1.548 113.086 114.554 0.133 0.000 2.674 141 T HA -0.187 4.163 4.350 0.000 0.000 0.265 141 T C 1.970 176.782 174.700 0.188 0.000 1.039 141 T CA 1.639 63.844 62.100 0.174 0.000 1.150 141 T CB -0.381 68.606 68.868 0.198 0.000 0.864 141 T HN 0.139 nan 8.240 nan 0.000 0.427 142 V N 1.176 121.224 119.914 0.223 0.000 2.515 142 V HA -0.104 4.017 4.120 0.000 0.000 0.250 142 V C 2.433 178.640 176.094 0.189 0.000 1.058 142 V CA 1.326 63.765 62.300 0.232 0.000 1.064 142 V CB -0.332 31.704 31.823 0.355 0.000 0.675 142 V HN 0.325 nan 8.190 nan 0.000 0.461 143 V N -0.213 119.817 119.914 0.194 0.000 2.379 143 V HA -0.175 3.945 4.120 0.000 0.000 0.245 143 V C 2.382 178.577 176.094 0.168 0.000 1.044 143 V CA 1.945 64.376 62.300 0.218 0.000 1.036 143 V CB -0.491 31.475 31.823 0.238 0.000 0.664 143 V HN 0.584 nan 8.190 nan 0.000 0.453 144 L N 0.399 121.709 121.223 0.145 0.000 2.012 144 L HA -0.199 4.142 4.340 0.000 0.000 0.210 144 L C 2.373 179.296 176.870 0.089 0.000 1.073 144 L CA 2.048 56.968 54.840 0.134 0.000 0.748 144 L CB -0.695 41.467 42.059 0.171 0.000 0.891 144 L HN 0.217 nan 8.230 nan 0.000 0.431 145 K N -0.763 119.680 120.400 0.072 0.000 2.057 145 K HA -0.133 4.188 4.320 0.000 0.000 0.207 145 K C 2.087 178.700 176.600 0.022 0.000 1.049 145 K CA 1.718 58.015 56.287 0.017 0.000 0.931 145 K CB -0.340 32.135 32.500 -0.041 0.000 0.714 145 K HN 0.338 nan 8.250 nan 0.000 0.440 146 L N 0.892 122.155 121.223 0.068 0.000 2.046 146 L HA -0.189 4.151 4.340 0.000 0.000 0.208 146 L C 2.302 179.204 176.870 0.052 0.000 1.077 146 L CA 1.009 55.904 54.840 0.092 0.000 0.747 146 L CB -0.454 41.700 42.059 0.158 0.000 0.896 146 L HN 0.184 nan 8.230 nan 0.000 0.432 147 L N -0.775 120.491 121.223 0.072 0.000 2.042 147 L HA -0.232 4.108 4.340 0.000 0.000 0.210 147 L C 2.809 179.684 176.870 0.008 0.000 1.076 147 L CA 1.144 56.015 54.840 0.052 0.000 0.749 147 L CB -0.484 41.623 42.059 0.080 0.000 0.893 147 L HN 0.369 nan 8.230 nan 0.000 0.432 148 Q N -0.424 119.376 119.800 0.000 0.000 2.187 148 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 148 Q C 2.290 178.251 176.000 -0.065 0.000 0.957 148 Q CA 1.190 56.977 55.803 -0.027 0.000 0.857 148 Q CB 0.015 28.738 28.738 -0.023 0.000 0.929 148 Q HN 0.556 nan 8.270 nan 0.000 0.453 149 I N -0.186 120.334 120.570 -0.082 0.000 2.163 149 I HA -0.218 3.952 4.170 0.000 0.000 0.240 149 I C 2.127 178.126 176.117 -0.197 0.000 1.081 149 I CA 0.965 62.172 61.300 -0.155 0.000 1.353 149 I CB -0.105 37.779 38.000 -0.195 0.000 1.054 149 I HN -0.058 nan 8.210 nan 0.000 0.407 150 V N -0.532 119.279 119.914 -0.172 0.000 2.878 150 V HA 0.023 4.143 4.120 0.000 0.000 0.250 150 V C 0.853 176.880 176.094 -0.112 0.000 1.075 150 V CA 0.320 62.517 62.300 -0.173 0.000 1.096 150 V CB -0.622 31.123 31.823 -0.130 0.000 0.724 150 V HN 0.409 nan 8.190 nan 0.000 0.467 151 R N -0.222 120.234 120.500 -0.073 0.000 3.127 151 R HA -0.139 4.202 4.340 0.000 0.000 0.247 151 R C -2.338 173.938 176.300 -0.039 0.000 0.896 151 R CA 0.302 56.372 56.100 -0.050 0.000 0.624 151 R CB -1.863 28.401 30.300 -0.061 0.000 1.154 151 R HN 0.443 nan 8.270 nan 0.000 0.474 152 P HA 0.067 nan 4.420 nan 0.000 0.276 152 P C 0.218 177.520 177.300 0.002 0.000 1.244 152 P CA -0.274 62.826 63.100 -0.001 0.000 0.801 152 P CB 0.646 32.362 31.700 0.027 0.000 1.006 153 D N 0.907 121.313 120.400 0.010 0.000 2.149 153 D HA -0.028 4.612 4.640 0.000 0.000 0.201 153 D C 0.541 176.838 176.300 -0.005 0.000 0.972 153 D CA 1.314 55.318 54.000 0.006 0.000 0.835 153 D CB 0.439 41.248 40.800 0.014 0.000 0.966 153 D HN 0.406 nan 8.370 nan 0.000 0.476 154 R N -0.144 120.360 120.500 0.008 0.000 2.698 154 R HA 0.572 4.912 4.340 0.000 0.000 0.275 154 R C -1.345 174.904 176.300 -0.084 0.000 1.001 154 R CA -0.618 55.425 56.100 -0.095 0.000 0.896 154 R CB 3.236 33.440 30.300 -0.159 0.000 1.218 154 R HN -0.165 nan 8.270 nan 0.000 0.462 155 V N 3.243 123.019 119.914 -0.230 0.000 2.656 155 V HA 0.612 4.732 4.120 0.000 0.000 0.307 155 V C -1.620 174.249 176.094 -0.375 0.000 1.051 155 V CA -0.657 61.566 62.300 -0.128 0.000 0.893 155 V CB 1.684 33.514 31.823 0.013 0.000 0.999 155 V HN 0.578 nan 8.190 nan 0.000 0.426 156 F N 6.425 126.215 119.950 -0.267 0.000 2.444 156 F HA 0.717 5.245 4.527 0.000 0.000 0.342 156 F C -0.367 175.163 175.800 -0.450 0.000 1.121 156 F CA -0.513 57.367 58.000 -0.201 0.000 0.997 156 F CB 1.683 40.610 39.000 -0.123 0.000 1.130 156 F HN 0.339 nan 8.300 nan 0.000 0.454 157 F N 0.546 120.588 119.950 0.154 0.000 2.576 157 F HA 0.638 5.165 4.527 0.000 0.000 0.313 157 F C 0.578 176.449 175.800 0.119 0.000 1.078 157 F CA -1.209 56.865 58.000 0.123 0.000 0.921 157 F CB 1.965 40.998 39.000 0.056 0.000 1.232 157 F HN 0.534 nan 8.300 nan 0.000 0.459 158 G N 1.040 110.020 108.800 0.299 0.000 2.403 158 G HA2 0.204 4.165 3.960 0.000 0.000 0.259 158 G HA3 0.204 4.165 3.960 0.000 0.000 0.259 158 G C 0.384 175.411 174.900 0.212 0.000 1.244 158 G CA -0.345 44.880 45.100 0.209 0.000 0.849 158 G HN 0.859 nan 8.290 nan 0.000 0.532 159 E N 1.038 121.356 120.200 0.197 0.000 2.333 159 E HA -0.158 4.192 4.350 0.000 0.000 0.198 159 E C 2.082 178.826 176.600 0.239 0.000 1.007 159 E CA 0.749 57.298 56.400 0.248 0.000 0.845 159 E CB 0.167 30.010 29.700 0.238 0.000 0.766 159 E HN 0.608 nan 8.360 nan 0.000 0.507 160 K N 1.621 122.128 120.400 0.177 0.000 2.034 160 K HA -0.164 4.157 4.320 0.000 0.000 0.214 160 K C 0.470 177.181 176.600 0.185 0.000 1.051 160 K CA 1.465 57.843 56.287 0.152 0.000 0.931 160 K CB 0.110 32.684 32.500 0.123 0.000 0.715 160 K HN -0.061 nan 8.250 nan 0.000 0.446 161 D N 0.364 120.884 120.400 0.201 0.000 2.639 161 D HA -0.010 4.631 4.640 0.000 0.000 0.233 161 D C 0.062 176.477 176.300 0.192 0.000 1.161 161 D CA -0.114 54.016 54.000 0.215 0.000 1.003 161 D CB 0.134 41.068 40.800 0.224 0.000 1.034 161 D HN 0.251 nan 8.370 nan 0.000 0.514 162 Y N 1.759 122.112 120.300 0.089 0.000 2.181 162 Y HA -0.266 4.285 4.550 0.000 0.000 0.288 162 Y C 2.485 178.374 175.900 -0.017 0.000 1.146 162 Y CA 1.845 59.968 58.100 0.039 0.000 1.164 162 Y CB 0.276 38.759 38.460 0.038 0.000 0.982 162 Y HN 0.199 nan 8.280 nan 0.000 0.515 163 Q N -0.048 119.802 119.800 0.084 0.000 2.084 163 Q HA -0.306 4.035 4.340 0.000 0.000 0.202 163 Q C 2.400 178.184 176.000 -0.360 0.000 0.978 163 Q CA 1.902 57.627 55.803 -0.130 0.000 0.844 163 Q CB -0.250 28.466 28.738 -0.038 0.000 0.898 163 Q HN 0.698 nan 8.270 nan 0.000 0.426 164 Q N 0.028 119.743 119.800 -0.141 0.000 2.061 164 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 164 Q C 2.129 177.921 176.000 -0.346 0.000 0.984 164 Q CA 1.650 57.368 55.803 -0.143 0.000 0.846 164 Q CB -0.249 28.585 28.738 0.160 0.000 0.902 164 Q HN 0.455 nan 8.270 nan 0.000 0.421 165 L N 0.182 121.213 121.223 -0.320 0.000 2.012 165 L HA -0.151 4.189 4.340 0.000 0.000 0.210 165 L C 2.195 178.801 176.870 -0.441 0.000 1.073 165 L CA 1.605 56.210 54.840 -0.393 0.000 0.748 165 L CB -0.700 41.181 42.059 -0.297 0.000 0.891 165 L HN 0.167 nan 8.230 nan 0.000 0.431 166 V N -0.429 119.180 119.914 -0.508 0.000 2.358 166 V HA -0.283 3.837 4.120 0.000 0.000 0.246 166 V C 2.588 178.464 176.094 -0.363 0.000 1.047 166 V CA 1.943 63.983 62.300 -0.433 0.000 1.035 166 V CB -0.504 31.068 31.823 -0.417 0.000 0.658 166 V HN 0.449 nan 8.190 nan 0.000 0.452 167 L N -0.766 120.207 121.223 -0.416 0.000 2.083 167 L HA -0.169 4.171 4.340 0.000 0.000 0.209 167 L C 2.304 178.970 176.870 -0.341 0.000 1.083 167 L CA 1.564 56.167 54.840 -0.394 0.000 0.752 167 L CB -0.452 41.298 42.059 -0.515 0.000 0.899 167 L HN 0.270 nan 8.230 nan 0.000 0.433 168 I N -0.567 119.771 120.570 -0.387 0.000 2.226 168 I HA -0.277 3.894 4.170 0.000 0.000 0.245 168 I C 2.679 178.641 176.117 -0.259 0.000 1.100 168 I CA 1.176 62.259 61.300 -0.362 0.000 1.374 168 I CB -0.326 37.302 38.000 -0.620 0.000 1.057 168 I HN 0.180 nan 8.210 nan 0.000 0.413 169 R N 0.560 120.909 120.500 -0.252 0.000 2.103 169 R HA -0.231 4.109 4.340 0.000 0.000 0.242 169 R C 2.250 178.441 176.300 -0.181 0.000 1.142 169 R CA 1.483 57.474 56.100 -0.183 0.000 0.960 169 R CB -0.544 29.649 30.300 -0.177 0.000 0.858 169 R HN 0.531 nan 8.270 nan 0.000 0.439 170 Q N 0.532 120.202 119.800 -0.217 0.000 2.084 170 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 170 Q C 2.258 178.095 176.000 -0.272 0.000 0.978 170 Q CA 1.151 56.822 55.803 -0.220 0.000 0.844 170 Q CB -0.188 28.411 28.738 -0.231 0.000 0.898 170 Q HN 0.221 nan 8.270 nan 0.000 0.426 171 L N 0.265 121.310 121.223 -0.297 0.000 1.989 171 L HA -0.181 4.159 4.340 0.000 0.000 0.211 171 L C 2.167 178.882 176.870 -0.258 0.000 1.071 171 L CA 1.556 56.170 54.840 -0.377 0.000 0.749 171 L CB -0.631 41.284 42.059 -0.241 0.000 0.890 171 L HN -0.034 nan 8.230 nan 0.000 0.431 172 V N 0.418 120.252 119.914 -0.133 0.000 2.282 172 V HA -0.356 3.765 4.120 0.000 0.000 0.249 172 V C 2.849 178.914 176.094 -0.049 0.000 1.057 172 V CA 1.916 64.185 62.300 -0.053 0.000 1.032 172 V CB -1.507 30.290 31.823 -0.042 0.000 0.645 172 V HN 0.674 nan 8.190 nan 0.000 0.447 173 A N -0.202 122.567 122.820 -0.086 0.000 1.877 173 A HA -0.253 4.068 4.320 0.000 0.000 0.216 173 A C 1.987 179.538 177.584 -0.055 0.000 1.186 173 A CA 2.157 54.154 52.037 -0.067 0.000 0.620 173 A CB -0.613 18.337 19.000 -0.084 0.000 0.822 173 A HN 0.558 nan 8.150 nan 0.000 0.443 174 D N -1.286 119.037 120.400 -0.130 0.000 2.234 174 D HA 0.026 4.666 4.640 0.000 0.000 0.205 174 D C 1.109 177.457 176.300 0.080 0.000 0.962 174 D CA 0.771 54.700 54.000 -0.118 0.000 0.855 174 D CB -0.232 40.375 40.800 -0.321 0.000 0.951 174 D HN 0.618 nan 8.370 nan 0.000 0.500 175 F N -0.069 119.867 119.950 -0.024 0.000 2.641 175 F HA 0.122 4.649 4.527 0.001 0.000 0.302 175 F C 0.017 175.807 175.800 -0.017 0.000 1.098 175 F CA -0.630 57.359 58.000 -0.018 0.000 1.318 175 F CB -0.169 38.823 39.000 -0.015 0.000 1.035 175 F HN -0.197 nan 8.300 nan 0.000 0.551 176 N N 1.022 119.807 118.700 0.142 0.000 2.725 176 N HA -0.202 4.538 4.740 0.000 0.000 0.249 176 N C -0.633 174.915 175.510 0.063 0.000 1.103 176 N CA 0.176 53.270 53.050 0.073 0.000 0.707 176 N CB -1.703 36.819 38.487 0.058 0.000 1.043 176 N HN 0.252 nan 8.380 nan 0.000 0.553 177 L N -0.020 121.248 121.223 0.076 0.000 2.416 177 L HA 0.146 4.486 4.340 0.000 0.000 0.272 177 L C 0.850 177.735 176.870 0.026 0.000 1.161 177 L CA 0.056 54.930 54.840 0.057 0.000 0.845 177 L CB 0.367 42.470 42.059 0.072 0.000 1.119 177 L HN 0.109 nan 8.230 nan 0.000 0.464 178 D N 3.243 123.653 120.400 0.017 0.000 2.639 178 D HA 0.336 4.976 4.640 0.000 0.000 0.233 178 D C -1.010 175.291 176.300 0.001 0.000 1.161 178 D CA 0.059 54.062 54.000 0.004 0.000 1.003 178 D CB 0.551 41.351 40.800 -0.000 0.000 1.034 178 D HN 0.171 nan 8.370 nan 0.000 0.514 179 V N 1.316 121.230 119.914 -0.000 0.000 2.932 179 V HA 0.760 4.880 4.120 0.000 0.000 0.307 179 V C -1.156 174.925 176.094 -0.023 0.000 1.147 179 V CA -0.752 61.544 62.300 -0.007 0.000 0.951 179 V CB 1.902 33.731 31.823 0.011 0.000 1.031 179 V HN 0.406 nan 8.190 nan 0.000 0.426 180 A N 5.376 128.168 122.820 -0.047 0.000 2.328 180 A HA 0.733 5.053 4.320 0.000 0.000 0.284 180 A C -0.528 176.988 177.584 -0.113 0.000 1.160 180 A CA -0.328 51.664 52.037 -0.075 0.000 0.818 180 A CB 0.994 19.942 19.000 -0.086 0.000 1.087 180 A HN 1.135 nan 8.150 nan 0.000 0.504 181 V N 3.865 123.725 119.914 -0.090 0.000 2.370 181 V HA 0.338 4.458 4.120 0.000 0.000 0.279 181 V C -0.218 175.799 176.094 -0.129 0.000 1.029 181 V CA -0.329 61.930 62.300 -0.068 0.000 0.870 181 V CB 1.290 33.105 31.823 -0.012 0.000 0.984 181 V HN 0.603 nan 8.190 nan 0.000 0.451 182 V N 4.381 124.146 119.914 -0.249 0.000 2.384 182 V HA 0.634 4.754 4.120 0.000 0.000 0.287 182 V C 0.738 176.803 176.094 -0.048 0.000 1.020 182 V CA -0.437 61.708 62.300 -0.257 0.000 0.850 182 V CB 1.674 33.112 31.823 -0.641 0.000 0.987 182 V HN 0.923 nan 8.190 nan 0.000 0.436 183 G N 3.660 112.483 108.800 0.038 0.000 2.372 183 G HA2 0.545 4.505 3.960 0.000 0.000 0.283 183 G HA3 0.545 4.505 3.960 0.000 0.000 0.283 183 G C -0.775 174.212 174.900 0.145 0.000 1.177 183 G CA -0.285 44.884 45.100 0.116 0.000 0.842 183 G HN 0.539 nan 8.290 nan 0.000 0.503 184 V N 4.702 124.725 119.914 0.181 0.000 2.459 184 V HA 0.320 4.440 4.120 0.000 0.000 0.295 184 V C -1.973 174.205 176.094 0.139 0.000 1.029 184 V CA -1.627 60.774 62.300 0.170 0.000 0.874 184 V CB 2.133 34.072 31.823 0.193 0.000 0.985 184 V HN 0.590 nan 8.190 nan 0.000 0.438 185 P HA 0.079 nan 4.420 nan 0.000 0.267 185 P C 0.049 177.402 177.300 0.089 0.000 1.200 185 P CA 0.060 63.219 63.100 0.098 0.000 0.772 185 P CB 0.174 31.919 31.700 0.076 0.000 0.855 186 T N 1.949 116.553 114.554 0.084 0.000 2.871 186 T HA 0.091 4.441 4.350 0.000 0.000 0.296 186 T C 0.360 175.091 174.700 0.053 0.000 0.998 186 T CA -0.017 62.125 62.100 0.070 0.000 1.162 186 T CB -0.168 68.738 68.868 0.064 0.000 0.947 186 T HN 0.049 nan 8.240 nan 0.000 0.536 187 V N 6.075 126.018 119.914 0.049 0.000 2.498 187 V HA 0.365 4.485 4.120 0.000 0.000 0.279 187 V C 0.619 176.723 176.094 0.017 0.000 1.048 187 V CA -0.302 62.021 62.300 0.038 0.000 0.967 187 V CB 0.825 32.678 31.823 0.050 0.000 0.988 187 V HN 0.739 nan 8.190 nan 0.000 0.473 188 R N 2.923 123.430 120.500 0.011 0.000 2.803 188 R HA 0.511 4.851 4.340 0.000 0.000 0.276 188 R C -0.412 175.883 176.300 -0.010 0.000 0.978 188 R CA -0.873 55.226 56.100 -0.002 0.000 0.939 188 R CB 2.215 32.518 30.300 0.006 0.000 1.179 188 R HN 0.716 nan 8.270 nan 0.000 0.472 189 E N 0.573 120.761 120.200 -0.021 0.000 2.435 189 E HA 0.047 4.397 4.350 0.000 0.000 0.254 189 E C 0.770 177.364 176.600 -0.010 0.000 1.289 189 E CA 0.049 56.437 56.400 -0.021 0.000 0.983 189 E CB 0.438 30.120 29.700 -0.031 0.000 1.010 189 E HN 0.692 nan 8.360 nan 0.000 0.509 190 A N 1.442 124.257 122.820 -0.009 0.000 1.969 190 A HA -0.180 4.140 4.320 0.000 0.000 0.218 190 A C 1.429 179.010 177.584 -0.005 0.000 1.169 190 A CA 1.878 53.912 52.037 -0.005 0.000 0.635 190 A CB -0.470 18.527 19.000 -0.005 0.000 0.810 190 A HN 0.644 nan 8.150 nan 0.000 0.445 191 D N -2.679 117.717 120.400 -0.007 0.000 2.328 191 D HA 0.312 4.952 4.640 0.000 0.000 0.221 191 D C 1.123 177.420 176.300 -0.005 0.000 1.072 191 D CA 0.904 54.900 54.000 -0.006 0.000 0.850 191 D CB -0.318 40.477 40.800 -0.008 0.000 0.922 191 D HN 0.696 nan 8.370 nan 0.000 0.516 192 G N -0.008 108.790 108.800 -0.003 0.000 2.213 192 G HA2 -0.255 3.706 3.960 0.000 0.000 0.226 192 G HA3 -0.255 3.706 3.960 0.000 0.000 0.226 192 G C -0.009 174.889 174.900 -0.003 0.000 0.992 192 G CA -0.030 45.071 45.100 0.001 0.000 0.632 192 G HN 0.461 nan 8.290 nan 0.000 0.511 193 L N 2.346 123.564 121.223 -0.009 0.000 2.499 193 L HA 0.664 5.005 4.340 0.000 0.000 0.273 193 L C 1.016 177.875 176.870 -0.018 0.000 1.195 193 L CA 0.267 55.099 54.840 -0.014 0.000 0.882 193 L CB 0.375 42.422 42.059 -0.020 0.000 1.133 193 L HN 1.024 nan 8.230 nan 0.000 0.483 194 A N 7.006 129.818 122.820 -0.012 0.000 2.524 194 A HA 0.248 4.568 4.320 0.000 0.000 0.250 194 A C 0.447 178.005 177.584 -0.044 0.000 1.078 194 A CA -0.315 51.715 52.037 -0.011 0.000 0.761 194 A CB -0.316 18.691 19.000 0.010 0.000 1.012 194 A HN 0.843 nan 8.150 nan 0.000 0.500 195 M N 2.352 121.907 119.600 -0.074 0.000 2.248 195 M HA 0.247 4.727 4.480 0.000 0.000 0.345 195 M C 0.553 176.712 176.300 -0.235 0.000 1.243 195 M CA 0.826 56.007 55.300 -0.199 0.000 1.090 195 M CB 0.470 32.904 32.600 -0.278 0.000 1.683 195 M HN 0.802 nan 8.290 nan 0.000 0.450 196 S N 0.536 116.063 115.700 -0.288 0.000 2.543 196 S HA 0.289 4.759 4.470 0.000 0.000 0.274 196 S C 0.621 175.166 174.600 -0.091 0.000 1.149 196 S CA -0.432 57.702 58.200 -0.110 0.000 0.866 196 S CB 1.353 64.561 63.200 0.013 0.000 1.111 196 S HN 0.781 nan 8.310 nan 0.000 0.457 197 S N 3.344 119.114 115.700 0.117 0.000 2.442 197 S HA -0.076 4.395 4.470 0.000 0.000 0.236 197 S C 1.533 176.146 174.600 0.022 0.000 1.007 197 S CA 0.593 58.857 58.200 0.106 0.000 0.965 197 S CB -0.410 62.919 63.200 0.215 0.000 0.773 197 S HN 0.743 nan 8.310 nan 0.000 0.504 198 R N 1.432 121.994 120.500 0.102 0.000 2.189 198 R HA 0.124 4.464 4.340 0.000 0.000 0.218 198 R C 1.433 177.779 176.300 0.077 0.000 1.074 198 R CA 0.783 57.000 56.100 0.196 0.000 0.991 198 R CB -0.383 30.046 30.300 0.215 0.000 0.883 198 R HN 0.399 nan 8.270 nan 0.000 0.457 199 N N 1.467 120.157 118.700 -0.016 0.000 2.272 199 N HA -0.193 4.547 4.740 0.000 0.000 0.185 199 N C 1.551 177.015 175.510 -0.077 0.000 1.014 199 N CA 1.238 54.267 53.050 -0.036 0.000 0.870 199 N CB -0.212 38.238 38.487 -0.063 0.000 0.975 199 N HN 0.441 nan 8.380 nan 0.000 0.433 200 R N -0.535 119.847 120.500 -0.196 0.000 2.276 200 R HA -0.006 4.334 4.340 0.000 0.000 0.203 200 R C 1.084 177.231 176.300 -0.254 0.000 1.017 200 R CA 0.633 56.584 56.100 -0.249 0.000 1.010 200 R CB -0.648 29.458 30.300 -0.323 0.000 0.900 200 R HN 0.326 nan 8.270 nan 0.000 0.469 201 Y N 1.633 121.936 120.300 0.005 0.000 2.516 201 Y HA 0.116 4.666 4.550 0.000 0.000 0.291 201 Y C 0.896 176.795 175.900 -0.001 0.000 1.131 201 Y CA -0.268 57.834 58.100 0.004 0.000 1.281 201 Y CB 0.176 38.640 38.460 0.007 0.000 1.013 201 Y HN -0.082 nan 8.280 nan 0.000 0.554 202 L N 2.110 123.397 121.223 0.106 0.000 2.367 202 L HA 0.077 4.417 4.340 0.000 0.000 0.275 202 L C 0.187 177.081 176.870 0.039 0.000 1.129 202 L CA -0.704 54.175 54.840 0.064 0.000 0.839 202 L CB 0.202 42.282 42.059 0.034 0.000 1.133 202 L HN 0.216 nan 8.230 nan 0.000 0.453 203 D N 3.551 123.973 120.400 0.036 0.000 2.384 203 D HA 0.131 4.771 4.640 0.000 0.000 0.244 203 D C -2.016 174.291 176.300 0.012 0.000 1.251 203 D CA -1.812 52.201 54.000 0.022 0.000 0.961 203 D CB 0.283 41.096 40.800 0.022 0.000 1.116 203 D HN 0.144 nan 8.370 nan 0.000 0.484 204 P HA -0.082 nan 4.420 nan 0.000 0.215 204 P C 1.238 178.539 177.300 0.002 0.000 1.153 204 P CA 2.455 65.556 63.100 0.002 0.000 0.853 204 P CB -0.105 31.596 31.700 0.001 0.000 0.788 205 A N -0.254 122.568 122.820 0.003 0.000 1.877 205 A HA -0.278 4.043 4.320 0.000 0.000 0.216 205 A C 2.223 179.808 177.584 0.002 0.000 1.186 205 A CA 1.786 53.824 52.037 0.002 0.000 0.620 205 A CB -1.378 17.623 19.000 0.002 0.000 0.822 205 A HN 0.207 nan 8.150 nan 0.000 0.443 206 Q N -1.362 118.441 119.800 0.005 0.000 2.119 206 Q HA -0.163 4.178 4.340 0.000 0.000 0.201 206 Q C 2.298 178.301 176.000 0.004 0.000 0.972 206 Q CA 1.480 57.287 55.803 0.006 0.000 0.847 206 Q CB -0.163 28.583 28.738 0.014 0.000 0.903 206 Q HN 0.554 nan 8.270 nan 0.000 0.433 207 R N 1.104 121.606 120.500 0.003 0.000 2.120 207 R HA -0.076 4.264 4.340 0.000 0.000 0.234 207 R C 1.872 178.169 176.300 -0.005 0.000 1.123 207 R CA 1.561 57.660 56.100 -0.002 0.000 0.975 207 R CB -0.610 29.687 30.300 -0.005 0.000 0.866 207 R HN 0.243 nan 8.270 nan 0.000 0.446 208 A N 0.209 123.027 122.820 -0.004 0.000 1.898 208 A HA 0.052 4.373 4.320 0.000 0.000 0.216 208 A C 2.368 179.949 177.584 -0.005 0.000 1.181 208 A CA 1.527 53.561 52.037 -0.005 0.000 0.620 208 A CB -1.034 17.963 19.000 -0.004 0.000 0.819 208 A HN 0.456 nan 8.150 nan 0.000 0.442 209 A N -0.084 122.734 122.820 -0.004 0.000 1.972 209 A HA 0.167 4.487 4.320 0.000 0.000 0.219 209 A C 2.424 180.004 177.584 -0.008 0.000 1.169 209 A CA 1.917 53.951 52.037 -0.006 0.000 0.635 209 A CB -0.909 18.088 19.000 -0.005 0.000 0.810 209 A HN 1.076 nan 8.150 nan 0.000 0.446 210 A N -0.653 122.163 122.820 -0.007 0.000 2.019 210 A HA -0.013 4.308 4.320 0.000 0.000 0.219 210 A C 2.192 179.770 177.584 -0.010 0.000 1.164 210 A CA 1.521 53.552 52.037 -0.009 0.000 0.644 210 A CB -0.958 18.038 19.000 -0.006 0.000 0.805 210 A HN 0.803 nan 8.150 nan 0.000 0.449 211 V N -0.156 119.752 119.914 -0.009 0.000 2.688 211 V HA -0.201 3.919 4.120 0.000 0.000 0.256 211 V C 2.628 178.718 176.094 -0.007 0.000 1.084 211 V CA 2.000 64.295 62.300 -0.008 0.000 1.103 211 V CB -0.764 31.055 31.823 -0.007 0.000 0.688 211 V HN 0.615 nan 8.190 nan 0.000 0.480 212 A N -0.372 122.443 122.820 -0.008 0.000 1.978 212 A HA -0.165 4.156 4.320 0.000 0.000 0.220 212 A C 2.023 179.602 177.584 -0.009 0.000 1.170 212 A CA 2.046 54.078 52.037 -0.008 0.000 0.636 212 A CB -0.512 18.482 19.000 -0.009 0.000 0.810 212 A HN 0.534 nan 8.150 nan 0.000 0.448 213 L N 0.545 121.761 121.223 -0.013 0.000 1.976 213 L HA -0.195 4.145 4.340 0.000 0.000 0.209 213 L C 3.085 179.951 176.870 -0.006 0.000 1.071 213 L CA 2.495 57.326 54.840 -0.015 0.000 0.746 213 L CB -0.833 41.213 42.059 -0.021 0.000 0.890 213 L HN 0.571 nan 8.230 nan 0.000 0.432 214 S N -0.802 114.896 115.700 -0.002 0.000 2.383 214 S HA -0.133 4.338 4.470 0.000 0.000 0.227 214 S C 2.136 176.742 174.600 0.010 0.000 1.026 214 S CA 0.775 58.978 58.200 0.005 0.000 0.981 214 S CB -0.771 62.432 63.200 0.005 0.000 0.818 214 S HN 0.319 nan 8.310 nan 0.000 0.472 215 A N 2.121 124.944 122.820 0.006 0.000 1.933 215 A HA 0.306 4.627 4.320 0.000 0.000 0.218 215 A C 2.534 180.126 177.584 0.014 0.000 1.175 215 A CA 1.732 53.775 52.037 0.009 0.000 0.628 215 A CB -1.443 17.558 19.000 0.002 0.000 0.814 215 A HN 0.866 nan 8.150 nan 0.000 0.444 216 A N -0.253 122.572 122.820 0.009 0.000 1.898 216 A HA 0.012 4.332 4.320 0.000 0.000 0.216 216 A C 2.168 179.762 177.584 0.016 0.000 1.181 216 A CA 1.404 53.447 52.037 0.010 0.000 0.620 216 A CB -0.545 18.456 19.000 0.003 0.000 0.819 216 A HN 0.465 nan 8.150 nan 0.000 0.442 217 L N -0.119 121.112 121.223 0.013 0.000 2.027 217 L HA -0.159 4.182 4.340 0.000 0.000 0.206 217 L C 3.061 179.947 176.870 0.027 0.000 1.074 217 L CA 1.906 56.752 54.840 0.011 0.000 0.745 217 L CB -1.112 40.949 42.059 0.002 0.000 0.898 217 L HN 0.651 nan 8.230 nan 0.000 0.433 218 T N -2.354 112.229 114.554 0.048 0.000 2.821 218 T HA -0.095 4.255 4.350 0.000 0.000 0.267 218 T C 1.995 176.798 174.700 0.172 0.000 1.046 218 T CA 0.882 63.046 62.100 0.107 0.000 1.139 218 T CB -0.395 68.537 68.868 0.107 0.000 0.871 218 T HN 0.288 nan 8.240 nan 0.000 0.454 219 A N 2.216 125.094 122.820 0.097 0.000 1.883 219 A HA 0.189 4.509 4.320 0.000 0.000 0.217 219 A C 2.866 180.502 177.584 0.087 0.000 1.186 219 A CA 2.273 54.363 52.037 0.087 0.000 0.624 219 A CB -1.520 17.504 19.000 0.040 0.000 0.822 219 A HN 0.798 nan 8.150 nan 0.000 0.444 220 A N -0.232 122.618 122.820 0.049 0.000 1.902 220 A HA 0.135 4.455 4.320 0.000 0.000 0.217 220 A C 2.539 180.123 177.584 0.000 0.000 1.181 220 A CA 2.260 54.309 52.037 0.021 0.000 0.623 220 A CB -1.129 17.875 19.000 0.006 0.000 0.818 220 A HN 1.171 nan 8.150 nan 0.000 0.443 221 A N -0.744 122.064 122.820 -0.020 0.000 1.917 221 A HA -0.224 4.097 4.320 0.000 0.000 0.219 221 A C 1.960 179.408 177.584 -0.226 0.000 1.182 221 A CA 2.126 54.084 52.037 -0.131 0.000 0.633 221 A CB -0.867 18.027 19.000 -0.176 0.000 0.819 221 A HN 0.712 nan 8.150 nan 0.000 0.448 222 H N -1.108 117.958 119.070 -0.007 0.000 2.448 222 H HA 0.310 4.866 4.556 0.000 0.000 0.292 222 H C 2.311 177.637 175.328 -0.004 0.000 1.035 222 H CA 0.925 56.971 56.048 -0.005 0.000 1.349 222 H CB -0.048 29.712 29.762 -0.004 0.000 1.425 222 H HN 0.513 nan 8.280 nan 0.000 0.539 223 A N 0.950 123.822 122.820 0.085 0.000 2.067 223 A HA -0.029 4.291 4.320 0.000 0.000 0.219 223 A C 2.394 179.988 177.584 0.017 0.000 1.158 223 A CA 1.101 53.165 52.037 0.045 0.000 0.661 223 A CB -0.819 18.201 19.000 0.033 0.000 0.801 223 A HN 0.452 nan 8.150 nan 0.000 0.452 224 A N 0.115 122.932 122.820 -0.006 0.000 2.131 224 A HA -0.093 4.228 4.320 0.000 0.000 0.220 224 A C 2.273 179.848 177.584 -0.015 0.000 1.158 224 A CA 2.152 54.177 52.037 -0.020 0.000 0.665 224 A CB -1.332 17.642 19.000 -0.044 0.000 0.795 224 A HN 0.785 nan 8.150 nan 0.000 0.460 225 T N -2.690 111.860 114.554 -0.007 0.000 2.929 225 T HA 0.085 4.435 4.350 0.000 0.000 0.271 225 T C 1.520 176.221 174.700 0.002 0.000 1.085 225 T CA 1.359 63.458 62.100 -0.002 0.000 1.125 225 T CB -0.325 68.549 68.868 0.009 0.000 0.874 225 T HN 0.605 nan 8.240 nan 0.000 0.494 226 A N 0.744 123.567 122.820 0.005 0.000 2.275 226 A HA 0.671 4.992 4.320 0.000 0.000 0.212 226 A C 1.250 178.834 177.584 0.001 0.000 1.201 226 A CA 0.261 52.301 52.037 0.004 0.000 0.843 226 A CB -0.634 18.371 19.000 0.008 0.000 0.873 226 A HN 1.341 nan 8.150 nan 0.000 0.492 227 G N -2.687 106.112 108.800 -0.002 0.000 2.479 227 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 227 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 227 G C 0.713 175.610 174.900 -0.005 0.000 1.295 227 G CA -0.222 44.876 45.100 -0.004 0.000 0.922 227 G HN 1.162 nan 8.290 nan 0.000 0.582 228 A N -0.749 122.067 122.820 -0.006 0.000 1.902 228 A HA 0.003 4.324 4.320 0.000 0.000 0.217 228 A C 2.292 179.874 177.584 -0.003 0.000 1.181 228 A CA 2.769 54.803 52.037 -0.007 0.000 0.623 228 A CB -0.474 18.522 19.000 -0.007 0.000 0.818 228 A HN 1.262 nan 8.150 nan 0.000 0.443 229 Q N -0.238 119.562 119.800 -0.001 0.000 2.079 229 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 229 Q C 2.053 178.055 176.000 0.003 0.000 0.974 229 Q CA 1.996 57.800 55.803 0.002 0.000 0.840 229 Q CB -0.585 28.154 28.738 0.002 0.000 0.898 229 Q HN 0.551 nan 8.270 nan 0.000 0.430 230 A N 0.245 123.067 122.820 0.003 0.000 1.933 230 A HA -0.082 4.238 4.320 0.000 0.000 0.218 230 A C 2.267 179.856 177.584 0.007 0.000 1.175 230 A CA 1.843 53.883 52.037 0.006 0.000 0.628 230 A CB -1.138 17.866 19.000 0.006 0.000 0.814 230 A HN 0.511 nan 8.150 nan 0.000 0.444 231 A N -0.371 122.451 122.820 0.004 0.000 1.877 231 A HA -0.036 4.284 4.320 0.000 0.000 0.216 231 A C 2.185 179.772 177.584 0.006 0.000 1.186 231 A CA 1.513 53.552 52.037 0.003 0.000 0.620 231 A CB -0.594 18.402 19.000 -0.006 0.000 0.822 231 A HN 0.460 nan 8.150 nan 0.000 0.443 232 L N -0.531 120.695 121.223 0.005 0.000 2.056 232 L HA -0.176 4.164 4.340 0.000 0.000 0.207 232 L C 2.049 178.925 176.870 0.010 0.000 1.078 232 L CA 1.394 56.239 54.840 0.008 0.000 0.749 232 L CB -0.499 41.565 42.059 0.009 0.000 0.901 232 L HN 0.317 nan 8.230 nan 0.000 0.433 233 D N -0.023 120.382 120.400 0.009 0.000 2.117 233 D HA -0.136 4.504 4.640 0.000 0.000 0.198 233 D C 2.243 178.548 176.300 0.009 0.000 0.982 233 D CA 1.365 55.370 54.000 0.008 0.000 0.828 233 D CB -0.153 40.651 40.800 0.007 0.000 0.967 233 D HN 0.291 nan 8.370 nan 0.000 0.464 234 A N 1.312 124.138 122.820 0.011 0.000 1.873 234 A HA -0.170 4.150 4.320 0.000 0.000 0.218 234 A C 2.344 179.935 177.584 0.012 0.000 1.193 234 A CA 2.758 54.803 52.037 0.013 0.000 0.629 234 A CB -0.948 18.063 19.000 0.019 0.000 0.826 234 A HN 0.254 nan 8.150 nan 0.000 0.447 235 A N -0.606 122.221 122.820 0.012 0.000 1.902 235 A HA -0.159 4.161 4.320 0.000 0.000 0.217 235 A C 2.187 179.776 177.584 0.007 0.000 1.181 235 A CA 2.228 54.272 52.037 0.010 0.000 0.623 235 A CB -0.457 18.550 19.000 0.011 0.000 0.818 235 A HN 0.472 nan 8.150 nan 0.000 0.443 236 R N 0.235 120.740 120.500 0.008 0.000 2.096 236 R HA -0.030 4.310 4.340 0.000 0.000 0.235 236 R C 2.092 178.395 176.300 0.004 0.000 1.127 236 R CA 1.893 57.997 56.100 0.006 0.000 0.968 236 R CB -0.873 29.432 30.300 0.009 0.000 0.861 236 R HN 0.403 nan 8.270 nan 0.000 0.440 237 A N -0.447 122.376 122.820 0.005 0.000 1.933 237 A HA -0.069 4.252 4.320 0.000 0.000 0.218 237 A C 2.288 179.873 177.584 0.002 0.000 1.175 237 A CA 1.660 53.699 52.037 0.003 0.000 0.628 237 A CB -0.570 18.433 19.000 0.004 0.000 0.814 237 A HN 0.180 nan 8.150 nan 0.000 0.444 238 V N 0.141 120.057 119.914 0.003 0.000 2.307 238 V HA -0.231 3.889 4.120 0.000 0.000 0.245 238 V C 2.549 178.642 176.094 -0.002 0.000 1.045 238 V CA 1.825 64.126 62.300 0.001 0.000 1.024 238 V CB -0.820 31.005 31.823 0.003 0.000 0.651 238 V HN 0.567 nan 8.190 nan 0.000 0.449 239 L N -0.061 121.160 121.223 -0.003 0.000 2.042 239 L HA -0.228 4.112 4.340 0.000 0.000 0.210 239 L C 2.267 179.133 176.870 -0.007 0.000 1.076 239 L CA 1.626 56.461 54.840 -0.008 0.000 0.749 239 L CB -0.813 41.240 42.059 -0.010 0.000 0.893 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 D N 0.104 120.502 120.400 -0.004 0.000 2.309 240 D HA -0.108 4.532 4.640 0.000 0.000 0.212 240 D C 1.914 178.212 176.300 -0.003 0.000 0.968 240 D CA 1.210 55.209 54.000 -0.003 0.000 0.882 240 D CB 0.098 40.898 40.800 -0.001 0.000 0.918 240 D HN 0.341 nan 8.370 nan 0.000 0.503 241 A N -0.256 122.562 122.820 -0.003 0.000 2.251 241 A HA 0.478 4.798 4.320 0.000 0.000 0.209 241 A C 0.978 178.560 177.584 -0.004 0.000 1.187 241 A CA 0.217 52.252 52.037 -0.003 0.000 0.823 241 A CB 0.184 19.183 19.000 -0.003 0.000 0.846 241 A HN 0.134 nan 8.150 nan 0.000 0.486 242 A N 1.378 124.195 122.820 -0.005 0.000 2.317 242 A HA 0.687 5.007 4.320 0.000 0.000 0.327 242 A C -2.630 174.951 177.584 -0.006 0.000 1.178 242 A CA -1.660 50.373 52.037 -0.006 0.000 0.817 242 A CB 0.706 19.701 19.000 -0.008 0.000 1.189 242 A HN 0.218 nan 8.150 nan 0.000 0.489 243 P HA 0.405 nan 4.420 nan 0.000 0.284 243 P C 0.647 177.943 177.300 -0.006 0.000 1.258 243 P CA 0.746 63.843 63.100 -0.005 0.000 0.824 243 P CB 1.251 32.948 31.700 -0.004 0.000 1.038 244 G N 0.778 109.575 108.800 -0.006 0.000 2.258 244 G HA2 -0.182 3.778 3.960 0.000 0.000 0.274 244 G HA3 -0.182 3.778 3.960 0.000 0.000 0.274 244 G C -0.142 174.752 174.900 -0.010 0.000 1.021 244 G CA 0.078 45.173 45.100 -0.007 0.000 0.798 244 G HN 0.512 nan 8.290 nan 0.000 0.507 245 V N 0.460 120.366 119.914 -0.013 0.000 2.293 245 V HA 0.696 4.816 4.120 0.000 0.000 0.275 245 V C 0.603 176.683 176.094 -0.023 0.000 1.021 245 V CA -0.348 61.940 62.300 -0.019 0.000 0.815 245 V CB 1.364 33.176 31.823 -0.020 0.000 1.025 245 V HN 0.982 nan 8.190 nan 0.000 0.448 246 A N 5.582 128.386 122.820 -0.027 0.000 2.391 246 A HA 0.625 4.945 4.320 0.000 0.000 0.316 246 A C -0.109 177.450 177.584 -0.043 0.000 1.381 246 A CA -0.319 51.702 52.037 -0.027 0.000 0.998 246 A CB 0.311 19.297 19.000 -0.023 0.000 1.147 246 A HN 0.612 nan 8.150 nan 0.000 0.545 247 V N 3.627 123.516 119.914 -0.041 0.000 2.508 247 V HA 0.043 4.163 4.120 0.000 0.000 0.281 247 V C 0.641 176.699 176.094 -0.059 0.000 1.041 247 V CA 0.191 62.453 62.300 -0.063 0.000 1.016 247 V CB 0.874 32.671 31.823 -0.043 0.000 0.984 247 V HN 0.925 nan 8.190 nan 0.000 0.478 248 D N 2.727 123.055 120.400 -0.120 0.000 2.201 248 D HA 0.095 4.736 4.640 0.000 0.000 0.209 248 D C 0.011 176.338 176.300 0.045 0.000 0.961 248 D CA 1.444 55.408 54.000 -0.060 0.000 0.861 248 D CB 0.321 41.064 40.800 -0.095 0.000 0.997 248 D HN 0.718 nan 8.370 nan 0.000 0.486 249 Y N -1.651 118.656 120.300 0.011 0.000 2.609 249 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 249 Y C -1.744 174.162 175.900 0.010 0.000 1.129 249 Y CA -1.686 56.422 58.100 0.012 0.000 1.040 249 Y CB 1.143 39.613 38.460 0.018 0.000 1.310 249 Y HN -0.234 nan 8.280 nan 0.000 0.460 250 L N 2.077 123.454 121.223 0.256 0.000 2.555 250 L HA 0.594 4.935 4.340 0.000 0.000 0.264 250 L C -1.735 175.226 176.870 0.151 0.000 0.972 250 L CA -0.282 54.660 54.840 0.171 0.000 0.876 250 L CB 1.725 43.826 42.059 0.069 0.000 1.216 250 L HN 0.838 nan 8.230 nan 0.000 0.415 251 E N 4.525 124.818 120.200 0.155 0.000 2.275 251 E HA 0.417 4.767 4.350 0.000 0.000 0.270 251 E C -1.658 174.963 176.600 0.034 0.000 0.882 251 E CA -1.007 55.434 56.400 0.068 0.000 0.758 251 E CB 3.083 32.789 29.700 0.011 0.000 1.195 251 E HN 0.453 nan 8.360 nan 0.000 0.419 252 L N 3.626 124.855 121.223 0.011 0.000 2.272 252 L HA 0.430 4.770 4.340 0.000 0.000 0.289 252 L C -0.792 176.070 176.870 -0.014 0.000 1.032 252 L CA -0.042 54.794 54.840 -0.007 0.000 0.810 252 L CB 0.320 42.374 42.059 -0.007 0.000 1.205 252 L HN 0.430 nan 8.230 nan 0.000 0.422 253 R N 2.104 122.592 120.500 -0.020 0.000 2.888 253 R HA 0.442 4.782 4.340 0.000 0.000 0.264 253 R C -1.014 175.279 176.300 -0.012 0.000 1.045 253 R CA -0.830 55.261 56.100 -0.016 0.000 0.962 253 R CB 1.140 31.433 30.300 -0.011 0.000 1.210 253 R HN 0.783 nan 8.270 nan 0.000 0.479 254 D N -0.493 119.905 120.400 -0.004 0.000 2.414 254 D HA 0.041 4.681 4.640 0.000 0.000 0.251 254 D C 1.495 177.816 176.300 0.034 0.000 1.252 254 D CA -0.427 53.575 54.000 0.004 0.000 0.999 254 D CB 0.388 41.188 40.800 -0.000 0.000 1.093 254 D HN 0.582 nan 8.370 nan 0.000 0.515 255 I N -3.818 116.781 120.570 0.047 0.000 2.830 255 I HA 0.159 4.329 4.170 0.000 0.000 0.263 255 I C 1.599 177.818 176.117 0.170 0.000 1.230 255 I CA 0.882 62.257 61.300 0.125 0.000 1.480 255 I CB -0.522 37.541 38.000 0.104 0.000 1.095 255 I HN 0.385 nan 8.210 nan 0.000 0.455 256 G N 1.059 109.898 108.800 0.064 0.000 3.088 256 G HA2 0.298 4.259 3.960 0.000 0.000 0.212 256 G HA3 0.298 4.259 3.960 0.000 0.000 0.212 256 G C 1.030 175.927 174.900 -0.005 0.000 1.173 256 G CA -0.194 44.909 45.100 0.004 0.000 0.779 256 G HN 0.489 nan 8.290 nan 0.000 0.540 257 L N -1.575 119.675 121.223 0.044 0.000 4.496 257 L HA -0.184 4.156 4.340 0.000 0.000 0.419 257 L C 1.601 178.457 176.870 -0.023 0.000 1.139 257 L CA 0.006 54.856 54.840 0.017 0.000 0.975 257 L CB -1.978 40.082 42.059 0.003 0.000 2.099 257 L HN 0.348 nan 8.230 nan 0.000 0.818 258 G N -0.135 108.652 108.800 -0.022 0.000 2.588 258 G HA2 0.478 4.438 3.960 0.000 0.000 0.278 258 G HA3 0.478 4.438 3.960 0.000 0.000 0.278 258 G C -2.375 172.512 174.900 -0.021 0.000 1.307 258 G CA -0.742 44.342 45.100 -0.027 0.000 1.016 258 G HN 0.006 nan 8.290 nan 0.000 0.503 259 P HA 0.124 nan 4.420 nan 0.000 0.267 259 P C -0.025 177.266 177.300 -0.014 0.000 1.200 259 P CA -0.264 62.826 63.100 -0.018 0.000 0.772 259 P CB 0.514 32.205 31.700 -0.017 0.000 0.855 260 M N 5.715 125.306 119.600 -0.013 0.000 2.238 260 M HA 0.200 4.681 4.480 0.000 0.000 0.350 260 M C -2.090 174.204 176.300 -0.011 0.000 1.321 260 M CA -1.561 53.731 55.300 -0.012 0.000 1.097 260 M CB -0.380 32.212 32.600 -0.013 0.000 1.713 260 M HN 0.215 nan 8.290 nan 0.000 0.455 261 P HA 0.040 nan 4.420 nan 0.000 0.274 261 P C 0.434 177.728 177.300 -0.010 0.000 1.246 261 P CA -0.579 62.515 63.100 -0.010 0.000 0.795 261 P CB 0.555 32.249 31.700 -0.009 0.000 1.006 262 L N 0.033 121.251 121.223 -0.008 0.000 1.971 262 L HA -0.132 4.209 4.340 0.000 0.000 0.215 262 L C 1.597 178.462 176.870 -0.008 0.000 1.072 262 L CA 2.013 56.849 54.840 -0.008 0.000 0.758 262 L CB -1.773 40.282 42.059 -0.006 0.000 0.889 262 L HN 0.662 nan 8.230 nan 0.000 0.433 263 N N -1.623 117.072 118.700 -0.009 0.000 3.184 263 N HA 0.472 5.212 4.740 0.000 0.000 0.353 263 N C 0.393 175.896 175.510 -0.012 0.000 1.441 263 N CA 0.299 53.342 53.050 -0.010 0.000 0.723 263 N CB 2.325 40.806 38.487 -0.009 0.000 1.547 263 N HN 0.205 nan 8.380 nan 0.000 0.624 264 G N -0.342 108.450 108.800 -0.013 0.000 2.500 264 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 264 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 264 G C -1.290 173.599 174.900 -0.017 0.000 1.283 264 G CA -0.266 44.827 45.100 -0.013 0.000 0.960 264 G HN 0.715 nan 8.290 nan 0.000 0.528 265 S N -0.050 115.641 115.700 -0.015 0.000 2.586 265 S HA 0.795 5.265 4.470 0.000 0.000 0.274 265 S C 0.744 175.332 174.600 -0.020 0.000 1.281 265 S CA 0.481 58.670 58.200 -0.019 0.000 1.035 265 S CB 1.368 64.561 63.200 -0.011 0.000 0.962 265 S HN 1.887 nan 8.310 nan 0.000 0.512 266 G N 0.834 109.614 108.800 -0.034 0.000 2.782 266 G HA2 0.704 4.664 3.960 0.000 0.000 0.304 266 G HA3 0.704 4.664 3.960 0.000 0.000 0.304 266 G C -1.664 173.187 174.900 -0.082 0.000 1.315 266 G CA -0.814 44.262 45.100 -0.040 0.000 0.791 266 G HN 0.540 nan 8.290 nan 0.000 0.519 267 R N -1.050 119.387 120.500 -0.105 0.000 2.574 267 R HA 0.644 4.984 4.340 0.000 0.000 0.288 267 R C -1.776 174.448 176.300 -0.126 0.000 1.004 267 R CA -0.614 55.367 56.100 -0.199 0.000 0.895 267 R CB 1.733 31.795 30.300 -0.397 0.000 1.191 267 R HN 0.517 nan 8.270 nan 0.000 0.444 268 L N 5.238 126.393 121.223 -0.112 0.000 2.296 268 L HA 0.611 4.951 4.340 0.000 0.000 0.286 268 L C -1.743 175.112 176.870 -0.025 0.000 1.023 268 L CA -0.398 54.415 54.840 -0.045 0.000 0.812 268 L CB 1.300 43.341 42.059 -0.030 0.000 1.223 268 L HN 0.601 nan 8.230 nan 0.000 0.421 269 L N 5.872 127.126 121.223 0.051 0.000 2.362 269 L HA 0.795 5.135 4.340 0.000 0.000 0.271 269 L C -0.520 176.489 176.870 0.231 0.000 1.002 269 L CA -0.620 54.308 54.840 0.147 0.000 0.818 269 L CB 1.883 44.076 42.059 0.223 0.000 1.298 269 L HN 0.399 nan 8.230 nan 0.000 0.420 270 V N 1.327 121.320 119.914 0.132 0.000 2.876 270 V HA 0.983 5.103 4.120 0.000 0.000 0.312 270 V C -1.234 174.674 176.094 -0.310 0.000 1.085 270 V CA -0.238 62.030 62.300 -0.053 0.000 0.945 270 V CB 2.069 33.865 31.823 -0.046 0.000 1.017 270 V HN 0.951 nan 8.190 nan 0.000 0.428 271 A N 4.236 126.637 122.820 -0.698 0.000 2.486 271 A HA 1.061 5.381 4.320 0.000 0.000 0.300 271 A C -0.663 176.697 177.584 -0.374 0.000 1.048 271 A CA -0.012 51.672 52.037 -0.588 0.000 0.696 271 A CB 1.915 20.362 19.000 -0.921 0.000 1.278 271 A HN 2.223 nan 8.150 nan 0.000 0.405 272 A N 1.415 124.111 122.820 -0.208 0.000 2.606 272 A HA 0.833 5.153 4.320 0.000 0.000 0.293 272 A C -0.868 176.665 177.584 -0.085 0.000 1.082 272 A CA -0.714 51.244 52.037 -0.132 0.000 0.685 272 A CB 1.266 20.209 19.000 -0.096 0.000 1.284 272 A HN 0.790 nan 8.150 nan 0.000 0.408 273 R N 0.227 120.690 120.500 -0.061 0.000 2.338 273 R HA 0.578 4.918 4.340 0.000 0.000 0.317 273 R C -1.644 174.639 176.300 -0.027 0.000 0.968 273 R CA -0.534 55.542 56.100 -0.040 0.000 0.849 273 R CB 1.231 31.510 30.300 -0.035 0.000 1.128 273 R HN 0.442 nan 8.270 nan 0.000 0.448 274 L N 3.251 124.463 121.223 -0.017 0.000 2.295 274 L HA 0.395 4.735 4.340 0.000 0.000 0.281 274 L C 1.069 177.937 176.870 -0.002 0.000 1.018 274 L CA 0.263 55.099 54.840 -0.008 0.000 0.841 274 L CB 1.304 43.362 42.059 -0.001 0.000 1.218 274 L HN 0.942 nan 8.230 nan 0.000 0.424 275 G N 2.706 111.502 108.800 -0.006 0.000 2.596 275 G HA2 -0.406 3.554 3.960 0.000 0.000 0.304 275 G HA3 -0.406 3.554 3.960 0.000 0.000 0.304 275 G C 0.791 175.681 174.900 -0.016 0.000 1.189 275 G CA 0.668 45.764 45.100 -0.007 0.000 0.986 275 G HN 0.702 nan 8.290 nan 0.000 0.548 276 T N -1.815 112.726 114.554 -0.022 0.000 3.122 276 T HA 0.483 4.833 4.350 0.000 0.000 0.250 276 T C 0.729 175.403 174.700 -0.045 0.000 1.067 276 T CA 1.322 63.398 62.100 -0.040 0.000 0.966 276 T CB 0.226 69.057 68.868 -0.061 0.000 1.002 276 T HN 0.734 nan 8.240 nan 0.000 0.542 277 T N 2.531 117.074 114.554 -0.019 0.000 2.767 277 T HA 0.487 4.837 4.350 0.000 0.000 0.284 277 T C -0.392 174.308 174.700 -0.001 0.000 0.973 277 T CA -0.665 61.437 62.100 0.003 0.000 0.996 277 T CB 1.782 70.687 68.868 0.062 0.000 0.927 277 T HN 0.218 nan 8.240 nan 0.000 0.456 278 R N 3.306 123.802 120.500 -0.006 0.000 2.294 278 R HA 0.600 4.940 4.340 0.000 0.000 0.319 278 R C -0.962 175.331 176.300 -0.011 0.000 0.984 278 R CA -0.511 55.575 56.100 -0.023 0.000 0.861 278 R CB 0.426 30.704 30.300 -0.038 0.000 1.104 278 R HN 0.565 nan 8.270 nan 0.000 0.451 279 L N 5.808 127.015 121.223 -0.027 0.000 2.342 279 L HA 0.601 4.941 4.340 0.000 0.000 0.271 279 L C -0.692 176.153 176.870 -0.042 0.000 1.008 279 L CA -1.028 53.802 54.840 -0.017 0.000 0.818 279 L CB 1.723 43.775 42.059 -0.013 0.000 1.296 279 L HN 0.466 nan 8.230 nan 0.000 0.427 280 L N 0.801 122.016 121.223 -0.012 0.000 2.350 280 L HA 0.759 5.099 4.340 0.000 0.000 0.260 280 L C -1.275 175.606 176.870 0.018 0.000 1.015 280 L CA -0.695 54.141 54.840 -0.007 0.000 0.821 280 L CB 2.308 44.400 42.059 0.055 0.000 1.370 280 L HN 0.488 nan 8.230 nan 0.000 0.416 281 D N 0.272 120.686 120.400 0.024 0.000 2.671 281 D HA 0.478 5.118 4.640 0.000 0.000 0.273 281 D C -1.912 174.414 176.300 0.043 0.000 1.264 281 D CA -0.282 53.738 54.000 0.034 0.000 0.788 281 D CB 2.737 43.544 40.800 0.011 0.000 1.324 281 D HN 0.777 nan 8.370 nan 0.000 0.424 282 N N 0.053 118.767 118.700 0.024 0.000 2.961 282 N HA 0.647 5.387 4.740 0.000 0.000 0.245 282 N C -1.781 173.691 175.510 -0.063 0.000 1.404 282 N CA -0.756 52.281 53.050 -0.022 0.000 0.880 282 N CB 1.650 40.116 38.487 -0.037 0.000 1.461 282 N HN 0.413 nan 8.380 nan 0.000 0.510 283 I N -0.302 120.199 120.570 -0.114 0.000 2.918 283 I HA 0.721 4.891 4.170 0.000 0.000 0.301 283 I C -0.961 175.065 176.117 -0.152 0.000 1.312 283 I CA -1.037 60.200 61.300 -0.104 0.000 1.007 283 I CB 2.084 40.052 38.000 -0.054 0.000 1.281 283 I HN 0.971 nan 8.210 nan 0.000 0.440 284 A N 7.013 129.756 122.820 -0.128 0.000 2.462 284 A HA 0.579 4.900 4.320 0.000 0.000 0.243 284 A C -0.724 176.801 177.584 -0.099 0.000 1.076 284 A CA 0.120 52.086 52.037 -0.118 0.000 0.773 284 A CB 0.099 19.055 19.000 -0.073 0.000 1.010 284 A HN 0.463 nan 8.150 nan 0.000 0.493 285 I N 1.949 122.465 120.570 -0.090 0.000 2.533 285 I HA 0.345 4.515 4.170 0.000 0.000 0.290 285 I C -0.658 175.420 176.117 -0.065 0.000 1.056 285 I CA -0.489 60.763 61.300 -0.079 0.000 1.057 285 I CB 1.904 39.864 38.000 -0.067 0.000 1.240 285 I HN 0.598 nan 8.210 nan 0.000 0.423 286 E N 5.988 126.148 120.200 -0.067 0.000 2.129 286 E HA 0.400 4.750 4.350 0.000 0.000 0.268 286 E C -0.443 176.132 176.600 -0.042 0.000 0.900 286 E CA -0.747 55.624 56.400 -0.049 0.000 0.755 286 E CB 2.433 32.104 29.700 -0.049 0.000 1.117 286 E HN 0.282 nan 8.360 nan 0.000 0.410 287 I N 2.559 123.110 120.570 -0.031 0.000 2.322 287 I HA 0.325 4.495 4.170 0.000 0.000 0.292 287 I C 1.103 177.209 176.117 -0.019 0.000 1.060 287 I CA 0.638 61.923 61.300 -0.024 0.000 1.309 287 I CB -0.316 37.672 38.000 -0.019 0.000 1.415 287 I HN 0.640 nan 8.210 nan 0.000 0.492 288 G N 0.000 108.789 108.800 -0.018 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925