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 3hvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRMLAEFEK IQAILMAFPH EFSDWAYCIK EARESFLNII QTIAKHAKVL DATA SEQUENCE VCVHTNDTIG YEMLKNLPGV EIAKVDTNDT WARDFGAISI ENHGVLECLD DATA SEQUENCE FGFNGWGLKY PSNLDNQVNF KLKSLGFLKH PLKTMPYVLE GGSIESDGAG DATA SEQUENCE SILTNTQCLL EKNRNPHLNQ NGIETMLKKE LGAKQVLWYS YGYLKGDDTD DATA SEQUENCE SHTDTLARFL DKDTIVYSAC EDKNDEHYTA LKKMQEELKT FKKLDKTPYK DATA SEQUENCE LIPLEIPKAI FDENQQRLPA TYVNFLLCND ALIVPTYNDP KDALILETLK DATA SEQUENCE QHTPLEVIGV DCNTLIKQHG SLHCVTMQLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.402 55.300 0.170 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 1.870 122.304 120.400 0.057 0.000 2.118 2 K HA 0.937 5.271 4.320 0.023 0.000 0.254 2 K C -0.284 176.309 176.600 -0.011 0.000 0.961 2 K CA -0.764 55.536 56.287 0.022 0.000 0.876 2 K CB 2.417 34.936 32.500 0.032 0.000 1.077 2 K HN 0.666 nan 8.250 nan 0.000 0.440 3 R N 1.344 121.821 120.500 -0.039 0.000 2.626 3 R HA 0.332 4.686 4.340 0.023 0.000 0.274 3 R C -1.030 175.219 176.300 -0.085 0.000 1.031 3 R CA -0.899 55.164 56.100 -0.062 0.000 0.898 3 R CB 1.371 31.623 30.300 -0.079 0.000 1.222 3 R HN 0.684 nan 8.270 nan 0.000 0.455 4 M N 4.151 123.702 119.600 -0.081 0.000 2.143 4 M HA 0.206 4.700 4.480 0.023 0.000 0.348 4 M C -1.020 175.182 176.300 -0.163 0.000 1.375 4 M CA -0.729 54.518 55.300 -0.089 0.000 1.124 4 M CB 0.536 33.107 32.600 -0.050 0.000 1.669 4 M HN 0.630 nan 8.290 nan 0.000 0.469 5 L N 4.737 125.804 121.223 -0.261 0.000 2.483 5 L HA 0.265 4.619 4.340 0.023 0.000 0.276 5 L C 0.542 177.251 176.870 -0.268 0.000 1.213 5 L CA 0.148 54.751 54.840 -0.395 0.000 0.843 5 L CB 0.033 41.551 42.059 -0.902 0.000 1.107 5 L HN 0.746 nan 8.230 nan 0.000 0.487 6 A N 1.905 124.507 122.820 -0.363 0.000 2.304 6 A HA 0.249 4.583 4.320 0.023 0.000 0.271 6 A C 1.108 178.500 177.584 -0.320 0.000 1.091 6 A CA -0.365 51.342 52.037 -0.551 0.000 0.812 6 A CB 0.301 18.439 19.000 -1.436 0.000 1.056 6 A HN 0.906 nan 8.150 nan 0.000 0.489 7 E N 0.316 120.382 120.200 -0.223 0.000 2.150 7 E HA -0.153 4.211 4.350 0.023 0.000 0.193 7 E C 0.979 177.641 176.600 0.102 0.000 0.985 7 E CA 1.545 57.976 56.400 0.051 0.000 0.814 7 E CB -0.263 29.532 29.700 0.158 0.000 0.752 7 E HN 0.800 nan 8.360 nan 0.000 0.466 8 F N 0.572 120.627 119.950 0.175 0.000 2.771 8 F HA 0.236 4.778 4.527 0.024 0.000 0.299 8 F C 0.471 176.345 175.800 0.124 0.000 1.177 8 F CA -0.133 57.947 58.000 0.133 0.000 1.450 8 F CB -0.493 38.572 39.000 0.109 0.000 1.114 8 F HN -0.202 nan 8.300 nan 0.000 0.587 9 E N 1.321 121.610 120.200 0.147 0.000 2.385 9 E HA 0.098 4.462 4.350 0.023 0.000 0.254 9 E C -0.226 176.509 176.600 0.225 0.000 1.228 9 E CA -0.975 55.541 56.400 0.192 0.000 0.956 9 E CB 0.513 30.279 29.700 0.110 0.000 1.116 9 E HN 0.105 nan 8.360 nan 0.000 0.507 10 K N 1.765 122.286 120.400 0.201 0.000 2.402 10 K HA 0.077 4.411 4.320 0.023 0.000 0.285 10 K C -0.818 175.892 176.600 0.183 0.000 1.054 10 K CA 0.129 56.515 56.287 0.164 0.000 1.001 10 K CB -0.012 32.566 32.500 0.130 0.000 0.946 10 K HN 0.338 nan 8.250 nan 0.000 0.473 11 I N 4.248 124.854 120.570 0.061 0.000 2.392 11 I HA 0.011 4.195 4.170 0.023 0.000 0.295 11 I C 1.356 177.451 176.117 -0.038 0.000 0.985 11 I CA -0.332 60.904 61.300 -0.106 0.000 1.221 11 I CB 1.859 39.780 38.000 -0.132 0.000 1.366 11 I HN 0.749 nan 8.210 nan 0.000 0.467 12 Q N 5.205 124.973 119.800 -0.053 0.000 2.165 12 Q HA 0.181 4.536 4.340 0.023 0.000 0.197 12 Q C 0.039 176.036 176.000 -0.003 0.000 0.952 12 Q CA 0.807 56.616 55.803 0.011 0.000 0.848 12 Q CB 0.679 29.455 28.738 0.063 0.000 0.931 12 Q HN 0.800 nan 8.270 nan 0.000 0.470 13 A N 0.097 122.893 122.820 -0.040 0.000 2.610 13 A HA 0.598 4.933 4.320 0.023 0.000 0.291 13 A C -1.416 176.139 177.584 -0.049 0.000 1.086 13 A CA -0.671 51.353 52.037 -0.021 0.000 0.677 13 A CB 1.170 20.177 19.000 0.013 0.000 1.278 13 A HN 0.177 nan 8.150 nan 0.000 0.414 14 I N 2.060 122.617 120.570 -0.022 0.000 2.389 14 I HA 0.283 4.467 4.170 0.023 0.000 0.288 14 I C -0.513 175.598 176.117 -0.010 0.000 0.999 14 I CA -0.338 60.947 61.300 -0.026 0.000 1.129 14 I CB 1.433 39.431 38.000 -0.003 0.000 1.288 14 I HN 0.634 nan 8.210 nan 0.000 0.444 15 L N 7.615 128.828 121.223 -0.017 0.000 2.331 15 L HA 0.497 4.851 4.340 0.023 0.000 0.278 15 L C -0.691 176.182 176.870 0.005 0.000 1.106 15 L CA 0.235 55.075 54.840 -0.001 0.000 0.824 15 L CB 1.243 43.307 42.059 0.008 0.000 1.142 15 L HN 0.653 nan 8.230 nan 0.000 0.443 16 M N 3.927 123.552 119.600 0.041 0.000 2.846 16 M HA 0.703 5.197 4.480 0.023 0.000 0.282 16 M C -1.103 175.274 176.300 0.128 0.000 1.266 16 M CA -0.787 54.563 55.300 0.084 0.000 0.766 16 M CB 2.318 34.994 32.600 0.126 0.000 1.739 16 M HN 0.608 nan 8.290 nan 0.000 0.442 17 A N 0.991 123.905 122.820 0.157 0.000 2.466 17 A HA 0.646 4.980 4.320 0.023 0.000 0.284 17 A C -1.642 175.958 177.584 0.026 0.000 1.049 17 A CA -0.500 51.634 52.037 0.162 0.000 0.760 17 A CB 0.699 19.870 19.000 0.285 0.000 1.274 17 A HN 0.641 nan 8.150 nan 0.000 0.412 18 F N 4.960 124.841 119.950 -0.116 0.000 2.518 18 F HA 0.455 4.997 4.527 0.025 0.000 0.359 18 F C -1.633 173.866 175.800 -0.501 0.000 1.118 18 F CA -1.375 56.440 58.000 -0.307 0.000 1.287 18 F CB 0.860 39.782 39.000 -0.131 0.000 1.132 18 F HN 0.396 nan 8.300 nan 0.000 0.587 19 P HA 0.082 nan 4.420 nan 0.000 0.269 19 P C -1.216 175.679 177.300 -0.675 0.000 1.209 19 P CA 0.341 62.704 63.100 -1.228 0.000 0.776 19 P CB 0.651 31.326 31.700 -1.708 0.000 0.876 20 H N -0.089 118.818 119.070 -0.273 0.000 2.960 20 H HA 0.268 4.834 4.556 0.018 0.000 0.338 20 H C 0.289 175.412 175.328 -0.342 0.000 1.261 20 H CA -0.783 55.122 56.048 -0.240 0.000 1.136 20 H CB 1.218 30.918 29.762 -0.105 0.000 1.875 20 H HN 0.432 nan 8.280 nan 0.000 0.550 21 E N 0.587 120.520 120.200 -0.446 0.000 2.478 21 E HA 0.030 4.394 4.350 0.023 0.000 0.194 21 E C -0.250 176.048 176.600 -0.504 0.000 1.045 21 E CA 0.003 56.081 56.400 -0.536 0.000 0.868 21 E CB -0.261 29.091 29.700 -0.581 0.000 0.885 21 E HN 0.405 nan 8.360 nan 0.000 0.505 22 F N 2.437 122.489 119.950 0.171 0.000 2.811 22 F HA 0.209 4.746 4.527 0.017 0.000 0.292 22 F C 0.578 176.485 175.800 0.179 0.000 1.240 22 F CA -0.315 57.736 58.000 0.087 0.000 1.422 22 F CB -0.173 38.701 39.000 -0.210 0.000 1.045 22 F HN 0.044 nan 8.300 nan 0.000 0.512 23 S N -2.614 113.164 115.700 0.131 0.000 2.683 23 S HA 0.171 4.655 4.470 0.023 0.000 0.269 23 S C 0.146 174.729 174.600 -0.028 0.000 1.165 23 S CA -0.948 57.297 58.200 0.076 0.000 0.840 23 S CB 0.959 64.169 63.200 0.016 0.000 1.169 23 S HN -0.005 nan 8.310 nan 0.000 0.490 24 D N 0.087 120.464 120.400 -0.038 0.000 2.263 24 D HA -0.037 4.617 4.640 0.023 0.000 0.208 24 D C 1.015 177.252 176.300 -0.105 0.000 0.971 24 D CA 1.049 55.022 54.000 -0.044 0.000 0.867 24 D CB -0.232 40.522 40.800 -0.078 0.000 0.929 24 D HN 0.643 nan 8.370 nan 0.000 0.492 25 W N 1.849 123.086 121.300 -0.106 0.000 2.421 25 W HA -0.085 4.594 4.660 0.031 0.000 0.270 25 W C 2.587 178.989 176.519 -0.195 0.000 1.233 25 W CA 0.504 57.754 57.345 -0.158 0.000 1.226 25 W CB -0.145 29.134 29.460 -0.302 0.000 1.121 25 W HN -0.049 nan 8.180 nan 0.000 0.579 26 A N 0.227 122.997 122.820 -0.083 0.000 1.929 26 A HA -0.310 4.024 4.320 0.023 0.000 0.221 26 A C 1.283 178.709 177.584 -0.263 0.000 1.211 26 A CA 1.877 53.749 52.037 -0.275 0.000 0.657 26 A CB -1.524 17.187 19.000 -0.481 0.000 0.827 26 A HN 0.524 nan 8.150 nan 0.000 0.462 27 Y N -1.378 118.951 120.300 0.050 0.000 2.488 27 Y HA 0.208 4.768 4.550 0.017 0.000 0.319 27 Y C 1.237 177.185 175.900 0.079 0.000 1.212 27 Y CA 0.414 58.544 58.100 0.050 0.000 1.273 27 Y CB -0.322 38.159 38.460 0.035 0.000 1.074 27 Y HN 0.676 nan 8.280 nan 0.000 0.503 28 C N -3.443 115.965 119.300 0.181 0.000 3.588 28 C HA 0.192 4.666 4.460 0.023 0.000 0.368 28 C C 1.187 176.250 174.990 0.122 0.000 2.562 28 C CA -1.319 57.803 59.018 0.172 0.000 1.389 28 C CB -1.833 26.050 27.740 0.237 0.000 2.364 28 C HN 0.401 nan 8.230 nan 0.000 0.518 29 I N 2.770 123.366 120.570 0.044 0.000 2.264 29 I HA -0.122 4.062 4.170 0.023 0.000 0.248 29 I C 2.430 178.501 176.117 -0.077 0.000 1.111 29 I CA 1.941 63.214 61.300 -0.046 0.000 1.382 29 I CB -0.001 37.941 38.000 -0.097 0.000 1.060 29 I HN 0.500 nan 8.210 nan 0.000 0.418 30 K N -0.199 120.185 120.400 -0.026 0.000 2.026 30 K HA -0.232 4.102 4.320 0.023 0.000 0.208 30 K C 2.127 178.715 176.600 -0.020 0.000 1.048 30 K CA 1.709 57.986 56.287 -0.016 0.000 0.929 30 K CB -0.424 32.081 32.500 0.007 0.000 0.713 30 K HN 0.449 nan 8.250 nan 0.000 0.439 31 E N 0.995 121.194 120.200 -0.002 0.000 2.077 31 E HA -0.203 4.161 4.350 0.023 0.000 0.193 31 E C 2.045 178.603 176.600 -0.070 0.000 0.989 31 E CA 1.060 57.459 56.400 -0.002 0.000 0.800 31 E CB -0.027 29.703 29.700 0.051 0.000 0.746 31 E HN 0.318 nan 8.360 nan 0.000 0.452 32 A N 1.393 124.122 122.820 -0.152 0.000 1.858 32 A HA -0.211 4.123 4.320 0.023 0.000 0.216 32 A C 2.152 179.510 177.584 -0.376 0.000 1.190 32 A CA 1.601 53.382 52.037 -0.426 0.000 0.617 32 A CB -0.535 18.034 19.000 -0.717 0.000 0.827 32 A HN 0.184 nan 8.150 nan 0.000 0.443 33 R N -0.448 119.842 120.500 -0.350 0.000 2.115 33 R HA -0.177 4.177 4.340 0.023 0.000 0.239 33 R C 2.185 178.490 176.300 0.009 0.000 1.133 33 R CA 1.621 57.580 56.100 -0.234 0.000 0.935 33 R CB -0.491 29.791 30.300 -0.029 0.000 0.853 33 R HN 0.526 nan 8.270 nan 0.000 0.433 34 E N 0.402 120.605 120.200 0.006 0.000 2.068 34 E HA -0.278 4.086 4.350 0.023 0.000 0.207 34 E C 1.992 178.601 176.600 0.015 0.000 1.032 34 E CA 1.935 58.350 56.400 0.025 0.000 0.839 34 E CB -0.712 28.991 29.700 0.005 0.000 0.758 34 E HN 0.268 nan 8.360 nan 0.000 0.457 35 S N -0.398 115.282 115.700 -0.033 0.000 2.368 35 S HA -0.118 4.366 4.470 0.023 0.000 0.224 35 S C 2.025 176.552 174.600 -0.121 0.000 1.029 35 S CA 0.830 58.975 58.200 -0.092 0.000 0.988 35 S CB -0.362 62.748 63.200 -0.151 0.000 0.838 35 S HN 0.159 nan 8.310 nan 0.000 0.462 36 F N 1.309 121.140 119.950 -0.198 0.000 2.134 36 F HA 0.021 4.562 4.527 0.023 0.000 0.299 36 F C 2.308 178.142 175.800 0.057 0.000 1.097 36 F CA 0.856 58.772 58.000 -0.139 0.000 1.264 36 F CB -0.346 38.423 39.000 -0.385 0.000 1.001 36 F HN 0.241 nan 8.300 nan 0.000 0.479 37 L N 0.377 121.775 121.223 0.293 0.000 2.046 37 L HA -0.257 4.098 4.340 0.023 0.000 0.208 37 L C 2.097 179.020 176.870 0.088 0.000 1.077 37 L CA 1.835 56.802 54.840 0.212 0.000 0.747 37 L CB -1.407 40.758 42.059 0.177 0.000 0.896 37 L HN 0.209 nan 8.230 nan 0.000 0.432 38 N N 0.089 118.816 118.700 0.045 0.000 2.106 38 N HA -0.166 4.588 4.740 0.023 0.000 0.188 38 N C 1.871 177.377 175.510 -0.006 0.000 1.029 38 N CA 1.418 54.473 53.050 0.009 0.000 0.848 38 N CB -0.127 38.352 38.487 -0.012 0.000 1.007 38 N HN 0.331 nan 8.380 nan 0.000 0.423 39 I N 0.238 120.783 120.570 -0.042 0.000 2.127 39 I HA -0.272 3.912 4.170 0.023 0.000 0.241 39 I C 2.116 178.234 176.117 0.002 0.000 1.075 39 I CA 0.998 62.262 61.300 -0.060 0.000 1.334 39 I CB -0.336 37.551 38.000 -0.188 0.000 1.040 39 I HN 0.199 nan 8.210 nan 0.000 0.405 40 I N 0.409 121.005 120.570 0.042 0.000 2.118 40 I HA -0.396 3.788 4.170 0.023 0.000 0.241 40 I C 2.730 178.871 176.117 0.040 0.000 1.070 40 I CA 1.788 63.127 61.300 0.064 0.000 1.327 40 I CB -0.394 37.667 38.000 0.102 0.000 1.034 40 I HN 0.347 nan 8.210 nan 0.000 0.405 41 Q N -0.318 119.500 119.800 0.031 0.000 2.084 41 Q HA -0.181 4.173 4.340 0.023 0.000 0.202 41 Q C 2.163 178.181 176.000 0.031 0.000 0.978 41 Q CA 2.103 57.917 55.803 0.018 0.000 0.844 41 Q CB -0.385 28.359 28.738 0.010 0.000 0.898 41 Q HN 0.517 nan 8.270 nan 0.000 0.426 42 T N 1.433 116.012 114.554 0.041 0.000 2.699 42 T HA -0.167 4.197 4.350 0.023 0.000 0.268 42 T C 1.845 176.634 174.700 0.148 0.000 1.036 42 T CA 1.223 63.369 62.100 0.077 0.000 1.147 42 T CB -0.170 68.727 68.868 0.049 0.000 0.862 42 T HN 0.217 nan 8.240 nan 0.000 0.446 43 I N 0.858 121.494 120.570 0.109 0.000 2.406 43 I HA -0.002 4.182 4.170 0.023 0.000 0.249 43 I C 2.778 178.969 176.117 0.123 0.000 1.122 43 I CA 0.616 61.998 61.300 0.137 0.000 1.431 43 I CB -0.329 37.716 38.000 0.075 0.000 1.087 43 I HN 0.165 nan 8.210 nan 0.000 0.424 44 A N 0.828 123.682 122.820 0.056 0.000 2.125 44 A HA -0.184 4.150 4.320 0.023 0.000 0.219 44 A C 2.096 179.653 177.584 -0.045 0.000 1.156 44 A CA 1.261 53.305 52.037 0.011 0.000 0.671 44 A CB -0.467 18.532 19.000 -0.003 0.000 0.794 44 A HN 0.354 nan 8.150 nan 0.000 0.459 45 K N -1.070 119.268 120.400 -0.104 0.000 2.442 45 K HA -0.065 4.269 4.320 0.023 0.000 0.198 45 K C 0.852 177.074 176.600 -0.629 0.000 1.042 45 K CA 1.120 57.196 56.287 -0.352 0.000 0.958 45 K CB -0.080 32.152 32.500 -0.447 0.000 0.766 45 K HN 0.679 nan 8.250 nan 0.000 0.474 46 H N -1.815 117.261 119.070 0.010 0.000 3.400 46 H HA 0.357 4.927 4.556 0.023 0.000 0.251 46 H C -0.006 175.331 175.328 0.015 0.000 1.040 46 H CA 0.234 56.291 56.048 0.015 0.000 1.175 46 H CB 1.304 31.078 29.762 0.020 0.000 1.487 46 H HN 0.075 nan 8.280 nan 0.000 0.505 47 A N 1.244 124.120 122.820 0.093 0.000 2.589 47 A HA 0.400 4.734 4.320 0.023 0.000 0.296 47 A C -0.873 176.728 177.584 0.029 0.000 1.062 47 A CA -0.823 51.245 52.037 0.052 0.000 0.686 47 A CB 1.826 20.856 19.000 0.049 0.000 1.282 47 A HN 0.040 nan 8.150 nan 0.000 0.404 48 K N 0.651 121.061 120.400 0.018 0.000 2.436 48 K HA 0.354 4.688 4.320 0.023 0.000 0.275 48 K C -0.540 176.069 176.600 0.015 0.000 0.999 48 K CA 0.044 56.340 56.287 0.014 0.000 0.980 48 K CB 0.686 33.197 32.500 0.019 0.000 0.919 48 K HN 0.372 nan 8.250 nan 0.000 0.484 49 V N 4.513 124.434 119.914 0.011 0.000 2.394 49 V HA 0.188 4.323 4.120 0.023 0.000 0.282 49 V C -0.519 175.576 176.094 0.000 0.000 1.031 49 V CA -0.865 61.442 62.300 0.010 0.000 0.881 49 V CB 1.148 32.981 31.823 0.016 0.000 0.982 49 V HN 0.494 nan 8.190 nan 0.000 0.451 50 L N 7.525 128.746 121.223 -0.004 0.000 2.280 50 L HA 0.662 5.016 4.340 0.023 0.000 0.287 50 L C -0.482 176.360 176.870 -0.046 0.000 1.023 50 L CA 0.164 54.982 54.840 -0.037 0.000 0.819 50 L CB 1.442 43.483 42.059 -0.031 0.000 1.212 50 L HN 0.446 nan 8.230 nan 0.000 0.420 51 V N 4.196 124.071 119.914 -0.065 0.000 2.417 51 V HA 0.357 4.491 4.120 0.023 0.000 0.291 51 V C 0.052 176.120 176.094 -0.043 0.000 1.024 51 V CA -0.756 61.534 62.300 -0.016 0.000 0.861 51 V CB 1.204 33.030 31.823 0.005 0.000 0.985 51 V HN 0.848 nan 8.190 nan 0.000 0.436 52 C N 4.958 124.269 119.300 0.018 0.000 2.632 52 C HA 0.492 4.966 4.460 0.023 0.000 0.415 52 C C 0.527 175.580 174.990 0.106 0.000 1.332 52 C CA -0.424 58.611 59.018 0.028 0.000 1.874 52 C CB -0.067 27.724 27.740 0.085 0.000 2.596 52 C HN 0.667 nan 8.230 nan 0.000 0.590 53 V N 4.454 124.427 119.914 0.100 0.000 2.483 53 V HA 0.242 4.376 4.120 0.023 0.000 0.297 53 V C 0.350 176.549 176.094 0.176 0.000 1.027 53 V CA -0.440 61.973 62.300 0.187 0.000 0.855 53 V CB 0.946 32.869 31.823 0.167 0.000 0.995 53 V HN 0.874 nan 8.190 nan 0.000 0.424 54 H N 3.670 122.820 119.070 0.133 0.000 3.140 54 H HA -0.080 4.487 4.556 0.019 0.000 0.316 54 H C 1.662 177.002 175.328 0.019 0.000 0.986 54 H CA 1.229 57.279 56.048 0.004 0.000 1.397 54 H CB 1.313 30.980 29.762 -0.159 0.000 1.377 54 H HN 0.992 nan 8.280 nan 0.000 0.585 55 T N 1.570 116.023 114.554 -0.168 0.000 2.795 55 T HA -0.228 4.136 4.350 0.023 0.000 0.266 55 T C 1.086 175.825 174.700 0.065 0.000 1.056 55 T CA 1.811 63.870 62.100 -0.067 0.000 1.141 55 T CB 0.075 68.849 68.868 -0.156 0.000 0.840 55 T HN 0.533 nan 8.240 nan 0.000 0.493 56 N N 1.024 119.896 118.700 0.287 0.000 2.204 56 N HA 0.160 4.915 4.740 0.023 0.000 0.219 56 N C -0.571 175.159 175.510 0.366 0.000 1.151 56 N CA -0.011 53.186 53.050 0.245 0.000 0.867 56 N CB 0.493 39.017 38.487 0.062 0.000 1.043 56 N HN 0.503 nan 8.380 nan 0.000 0.516 57 D N 0.178 120.791 120.400 0.355 0.000 2.524 57 D HA 0.181 4.835 4.640 0.023 0.000 0.222 57 D C 0.851 177.275 176.300 0.207 0.000 1.142 57 D CA -0.020 54.150 54.000 0.283 0.000 0.973 57 D CB 0.421 41.414 40.800 0.323 0.000 1.025 57 D HN -0.087 nan 8.370 nan 0.000 0.519 58 T N 3.016 117.664 114.554 0.156 0.000 2.708 58 T HA -0.128 4.236 4.350 0.023 0.000 0.266 58 T C 1.927 176.711 174.700 0.140 0.000 1.037 58 T CA 0.514 62.690 62.100 0.127 0.000 1.146 58 T CB 0.076 68.994 68.868 0.083 0.000 0.865 58 T HN 0.392 nan 8.240 nan 0.000 0.435 59 I N 1.603 122.239 120.570 0.110 0.000 2.163 59 I HA -0.100 4.084 4.170 0.023 0.000 0.243 59 I C 2.898 179.061 176.117 0.076 0.000 1.085 59 I CA 1.565 62.917 61.300 0.087 0.000 1.347 59 I CB -1.826 36.219 38.000 0.075 0.000 1.044 59 I HN 0.323 nan 8.210 nan 0.000 0.408 60 G N -0.822 108.046 108.800 0.114 0.000 2.408 60 G HA2 -0.311 3.663 3.960 0.023 0.000 0.217 60 G HA3 -0.311 3.663 3.960 0.023 0.000 0.217 60 G C 1.774 176.552 174.900 -0.204 0.000 1.150 60 G CA 0.471 45.545 45.100 -0.043 0.000 0.776 60 G HN 0.327 nan 8.290 nan 0.000 0.542 61 Y N 1.685 121.922 120.300 -0.105 0.000 2.081 61 Y HA -0.205 4.359 4.550 0.022 0.000 0.280 61 Y C 2.878 178.711 175.900 -0.111 0.000 1.163 61 Y CA 2.263 60.305 58.100 -0.098 0.000 1.135 61 Y CB 0.048 38.490 38.460 -0.029 0.000 0.970 61 Y HN 0.203 nan 8.280 nan 0.000 0.498 62 E N -0.150 120.055 120.200 0.010 0.000 2.031 62 E HA -0.248 4.117 4.350 0.023 0.000 0.193 62 E C 2.263 178.776 176.600 -0.145 0.000 0.994 62 E CA 1.764 58.138 56.400 -0.043 0.000 0.800 62 E CB -0.576 29.144 29.700 0.033 0.000 0.752 62 E HN 0.599 nan 8.360 nan 0.000 0.447 63 M N 0.039 119.544 119.600 -0.158 0.000 2.435 63 M HA -0.135 4.359 4.480 0.023 0.000 0.262 63 M C 1.844 177.988 176.300 -0.261 0.000 1.065 63 M CA 1.108 56.301 55.300 -0.178 0.000 1.076 63 M CB -0.019 32.490 32.600 -0.152 0.000 1.403 63 M HN 0.036 nan 8.290 nan 0.000 0.454 64 L N -1.107 119.895 121.223 -0.367 0.000 2.749 64 L HA 0.040 4.394 4.340 0.023 0.000 0.242 64 L C 2.159 178.819 176.870 -0.350 0.000 1.103 64 L CA -0.013 54.600 54.840 -0.378 0.000 0.906 64 L CB -0.114 41.649 42.059 -0.493 0.000 1.228 64 L HN 0.217 nan 8.230 nan 0.000 0.517 65 K N -0.410 119.729 120.400 -0.436 0.000 2.362 65 K HA -0.066 4.268 4.320 0.023 0.000 0.200 65 K C 0.581 177.055 176.600 -0.210 0.000 1.046 65 K CA 1.240 57.275 56.287 -0.420 0.000 0.952 65 K CB -0.035 32.134 32.500 -0.552 0.000 0.753 65 K HN 0.204 nan 8.250 nan 0.000 0.466 66 N N 0.693 119.297 118.700 -0.161 0.000 2.282 66 N HA 0.120 4.874 4.740 0.023 0.000 0.240 66 N C -1.161 174.300 175.510 -0.083 0.000 1.182 66 N CA -0.210 52.782 53.050 -0.097 0.000 0.874 66 N CB 0.583 39.028 38.487 -0.070 0.000 1.126 66 N HN 0.062 nan 8.380 nan 0.000 0.516 67 L N 3.167 124.330 121.223 -0.101 0.000 2.260 67 L HA 0.373 4.727 4.340 0.023 0.000 0.289 67 L C -1.875 174.959 176.870 -0.060 0.000 1.057 67 L CA -2.025 52.768 54.840 -0.079 0.000 0.811 67 L CB 0.569 42.571 42.059 -0.095 0.000 1.184 67 L HN -0.045 nan 8.230 nan 0.000 0.429 68 P HA 0.122 nan 4.420 nan 0.000 0.265 68 P C 0.711 177.991 177.300 -0.033 0.000 1.193 68 P CA 0.336 63.415 63.100 -0.036 0.000 0.765 68 P CB 0.718 32.399 31.700 -0.032 0.000 0.823 69 G N 1.134 109.919 108.800 -0.025 0.000 2.153 69 G HA2 -0.175 3.800 3.960 0.023 0.000 0.252 69 G HA3 -0.175 3.800 3.960 0.023 0.000 0.252 69 G C -0.160 174.731 174.900 -0.015 0.000 0.994 69 G CA 0.000 45.089 45.100 -0.018 0.000 0.698 69 G HN 0.558 nan 8.290 nan 0.000 0.521 70 V N 0.014 119.912 119.914 -0.026 0.000 2.487 70 V HA 0.673 4.807 4.120 0.023 0.000 0.298 70 V C 0.079 176.154 176.094 -0.033 0.000 1.028 70 V CA -0.793 61.486 62.300 -0.036 0.000 0.860 70 V CB 1.957 33.740 31.823 -0.066 0.000 0.991 70 V HN 0.392 nan 8.190 nan 0.000 0.427 71 E N 3.830 124.020 120.200 -0.017 0.000 2.199 71 E HA 0.648 5.012 4.350 0.023 0.000 0.269 71 E C -1.443 175.128 176.600 -0.048 0.000 0.899 71 E CA -0.711 55.695 56.400 0.010 0.000 0.772 71 E CB 1.941 31.696 29.700 0.091 0.000 1.155 71 E HN 0.633 nan 8.360 nan 0.000 0.408 72 I N 2.695 123.242 120.570 -0.039 0.000 2.377 72 I HA 0.446 4.630 4.170 0.023 0.000 0.293 72 I C -0.409 175.600 176.117 -0.180 0.000 0.987 72 I CA -0.626 60.619 61.300 -0.093 0.000 1.185 72 I CB 1.801 39.762 38.000 -0.065 0.000 1.341 72 I HN 0.509 nan 8.210 nan 0.000 0.455 73 A N 6.549 129.152 122.820 -0.362 0.000 2.287 73 A HA 0.484 4.818 4.320 0.023 0.000 0.317 73 A C -0.363 177.122 177.584 -0.166 0.000 1.220 73 A CA -0.763 50.924 52.037 -0.582 0.000 0.835 73 A CB 0.618 19.033 19.000 -0.975 0.000 1.180 73 A HN 0.532 nan 8.150 nan 0.000 0.500 74 K N 2.493 122.881 120.400 -0.021 0.000 2.110 74 K HA 0.342 4.676 4.320 0.023 0.000 0.260 74 K C -0.956 175.626 176.600 -0.030 0.000 1.126 74 K CA 0.240 56.534 56.287 0.011 0.000 1.005 74 K CB 0.174 32.690 32.500 0.026 0.000 1.336 74 K HN 0.427 nan 8.250 nan 0.000 0.369 75 V N 2.740 122.620 119.914 -0.056 0.000 2.668 75 V HA 0.121 4.255 4.120 0.023 0.000 0.304 75 V C -0.451 175.566 176.094 -0.129 0.000 1.071 75 V CA -1.238 61.015 62.300 -0.078 0.000 0.894 75 V CB 2.301 34.095 31.823 -0.049 0.000 1.008 75 V HN 0.490 nan 8.190 nan 0.000 0.425 76 D N 3.012 123.267 120.400 -0.241 0.000 2.345 76 D HA 0.555 5.209 4.640 0.023 0.000 0.247 76 D C 0.359 176.591 176.300 -0.113 0.000 1.108 76 D CA 0.229 53.997 54.000 -0.386 0.000 0.894 76 D CB 1.778 42.243 40.800 -0.557 0.000 1.203 76 D HN 0.780 nan 8.370 nan 0.000 0.430 77 T N -1.561 113.045 114.554 0.087 0.000 2.901 77 T HA 0.339 4.703 4.350 0.023 0.000 0.293 77 T C 0.761 175.635 174.700 0.290 0.000 1.084 77 T CA -0.926 61.235 62.100 0.102 0.000 1.008 77 T CB 1.404 70.340 68.868 0.115 0.000 1.170 77 T HN 0.120 nan 8.240 nan 0.000 0.509 78 N N 0.453 119.269 118.700 0.192 0.000 2.376 78 N HA 0.066 4.820 4.740 0.023 0.000 0.177 78 N C -0.171 175.500 175.510 0.268 0.000 1.024 78 N CA 0.781 53.994 53.050 0.271 0.000 0.893 78 N CB 0.119 38.759 38.487 0.255 0.000 0.980 78 N HN 0.673 nan 8.380 nan 0.000 0.439 79 D N -1.872 118.664 120.400 0.227 0.000 2.865 79 D HA 0.073 4.727 4.640 0.023 0.000 0.343 79 D C -0.016 176.327 176.300 0.071 0.000 1.372 79 D CA -0.087 53.986 54.000 0.121 0.000 0.862 79 D CB 0.611 41.573 40.800 0.270 0.000 1.425 79 D HN -0.018 nan 8.370 nan 0.000 0.501 80 T N -2.403 111.956 114.554 -0.325 0.000 3.086 80 T HA 0.174 4.538 4.350 0.023 0.000 0.250 80 T C 0.591 175.193 174.700 -0.162 0.000 1.074 80 T CA -0.161 61.736 62.100 -0.337 0.000 0.988 80 T CB -0.351 68.186 68.868 -0.550 0.000 0.988 80 T HN 0.286 nan 8.240 nan 0.000 0.530 81 W N 1.882 123.381 121.300 0.331 0.000 1.738 81 W HA 0.717 5.380 4.660 0.005 0.000 0.399 81 W C 1.376 177.519 176.519 -0.627 0.000 0.744 81 W CA -1.207 56.178 57.345 0.067 0.000 1.695 81 W CB -0.077 29.577 29.460 0.324 0.000 1.820 81 W HN 0.185 nan 8.180 nan 0.000 0.262 82 A N 0.943 123.379 122.820 -0.640 0.000 2.121 82 A HA -0.206 4.128 4.320 0.023 0.000 0.218 82 A C 2.180 179.316 177.584 -0.746 0.000 1.154 82 A CA 1.201 52.494 52.037 -1.240 0.000 0.679 82 A CB -0.264 18.462 19.000 -0.457 0.000 0.795 82 A HN 0.401 nan 8.150 nan 0.000 0.458 83 R N 0.581 120.855 120.500 -0.376 0.000 2.120 83 R HA -0.109 4.245 4.340 0.023 0.000 0.234 83 R C 0.529 176.689 176.300 -0.234 0.000 1.123 83 R CA 2.090 58.028 56.100 -0.269 0.000 0.975 83 R CB -0.368 29.799 30.300 -0.221 0.000 0.866 83 R HN 0.448 nan 8.270 nan 0.000 0.446 84 D N -1.267 118.966 120.400 -0.280 0.000 2.392 84 D HA 0.024 4.679 4.640 0.023 0.000 0.206 84 D C 0.895 176.925 176.300 -0.449 0.000 1.046 84 D CA 0.533 54.400 54.000 -0.221 0.000 0.865 84 D CB 0.142 40.944 40.800 0.003 0.000 0.969 84 D HN 0.430 nan 8.370 nan 0.000 0.509 85 F N -0.393 119.280 119.950 -0.462 0.000 2.720 85 F HA 0.467 5.007 4.527 0.022 0.000 0.301 85 F C 1.118 176.879 175.800 -0.065 0.000 1.103 85 F CA -0.953 56.831 58.000 -0.360 0.000 1.291 85 F CB -0.504 38.221 39.000 -0.458 0.000 1.086 85 F HN -0.265 nan 8.300 nan 0.000 0.592 86 G N 1.220 109.969 108.800 -0.085 0.000 2.527 86 G HA2 0.445 4.419 3.960 0.023 0.000 0.248 86 G HA3 0.445 4.419 3.960 0.023 0.000 0.248 86 G C -0.147 174.818 174.900 0.110 0.000 1.231 86 G CA -0.208 44.915 45.100 0.039 0.000 0.838 86 G HN 0.591 nan 8.290 nan 0.000 0.570 87 A N 0.861 123.770 122.820 0.149 0.000 2.531 87 A HA 0.390 4.724 4.320 0.023 0.000 0.236 87 A C 0.389 178.075 177.584 0.170 0.000 1.062 87 A CA 0.021 52.164 52.037 0.176 0.000 0.760 87 A CB 0.042 19.138 19.000 0.160 0.000 0.995 87 A HN 0.613 nan 8.150 nan 0.000 0.501 88 I N 2.061 122.769 120.570 0.230 0.000 2.315 88 I HA 0.169 4.353 4.170 0.023 0.000 0.291 88 I C 0.242 176.476 176.117 0.195 0.000 1.006 88 I CA 0.154 61.586 61.300 0.220 0.000 1.265 88 I CB 1.478 39.653 38.000 0.291 0.000 1.387 88 I HN 0.512 nan 8.210 nan 0.000 0.475 89 S N 7.051 122.856 115.700 0.174 0.000 2.480 89 S HA 0.599 5.083 4.470 0.023 0.000 0.286 89 S C -0.316 174.296 174.600 0.021 0.000 1.180 89 S CA -0.555 57.726 58.200 0.135 0.000 1.075 89 S CB 1.086 64.448 63.200 0.269 0.000 0.996 89 S HN 0.456 nan 8.310 nan 0.000 0.487 90 I N 0.009 120.576 120.570 -0.006 0.000 2.740 90 I HA 0.631 4.815 4.170 0.023 0.000 0.303 90 I C -0.421 175.638 176.117 -0.096 0.000 1.044 90 I CA -1.427 59.842 61.300 -0.051 0.000 1.064 90 I CB 1.319 39.322 38.000 0.004 0.000 1.249 90 I HN 0.537 nan 8.210 nan 0.000 0.433 91 E N 2.817 122.945 120.200 -0.120 0.000 2.109 91 E HA 0.326 4.690 4.350 0.023 0.000 0.278 91 E C -1.131 175.437 176.600 -0.054 0.000 0.954 91 E CA -0.413 55.920 56.400 -0.111 0.000 0.779 91 E CB 0.609 30.221 29.700 -0.146 0.000 1.093 91 E HN 0.625 nan 8.360 nan 0.000 0.401 92 N N 3.115 121.803 118.700 -0.020 0.000 2.558 92 N HA 0.098 4.852 4.740 0.023 0.000 0.242 92 N C -1.076 174.489 175.510 0.092 0.000 0.979 92 N CA -0.345 52.725 53.050 0.033 0.000 0.931 92 N CB 0.138 38.647 38.487 0.037 0.000 1.122 92 N HN 0.700 nan 8.380 nan 0.000 0.508 93 H N 2.676 121.732 119.070 -0.022 0.000 2.741 93 H HA -0.203 4.367 4.556 0.023 0.000 0.305 93 H C 1.198 176.514 175.328 -0.019 0.000 1.169 93 H CA 2.094 58.132 56.048 -0.017 0.000 1.144 93 H CB -0.939 28.817 29.762 -0.009 0.000 1.397 93 H HN 0.963 nan 8.280 nan 0.000 0.409 94 G N -2.406 106.356 108.800 -0.065 0.000 2.284 94 G HA2 -0.264 3.710 3.960 0.023 0.000 0.216 94 G HA3 -0.264 3.710 3.960 0.023 0.000 0.216 94 G C 0.084 174.962 174.900 -0.036 0.000 1.009 94 G CA -0.093 44.971 45.100 -0.060 0.000 0.625 94 G HN 0.557 nan 8.290 nan 0.000 0.501 95 V N 2.954 122.862 119.914 -0.010 0.000 2.407 95 V HA 0.578 4.712 4.120 0.023 0.000 0.278 95 V C 0.797 176.857 176.094 -0.057 0.000 1.037 95 V CA -0.905 61.387 62.300 -0.014 0.000 0.900 95 V CB 1.461 33.299 31.823 0.025 0.000 0.983 95 V HN 0.327 nan 8.190 nan 0.000 0.459 96 L N 4.893 126.035 121.223 -0.134 0.000 2.540 96 L HA 0.223 4.577 4.340 0.023 0.000 0.276 96 L C 0.316 177.123 176.870 -0.105 0.000 1.212 96 L CA 0.833 55.529 54.840 -0.239 0.000 0.893 96 L CB -0.171 41.484 42.059 -0.674 0.000 1.138 96 L HN 0.829 nan 8.230 nan 0.000 0.491 97 E N 2.204 122.378 120.200 -0.043 0.000 2.308 97 E HA 0.382 4.746 4.350 0.023 0.000 0.275 97 E C -1.697 174.941 176.600 0.064 0.000 0.890 97 E CA -0.649 55.774 56.400 0.037 0.000 0.754 97 E CB 1.505 31.222 29.700 0.027 0.000 1.207 97 E HN 0.591 nan 8.360 nan 0.000 0.426 98 C N 4.495 123.855 119.300 0.100 0.000 2.329 98 C HA 0.505 4.979 4.460 0.023 0.000 0.329 98 C C -0.317 174.721 174.990 0.081 0.000 1.275 98 C CA -0.613 58.474 59.018 0.115 0.000 1.726 98 C CB -0.217 27.607 27.740 0.139 0.000 2.291 98 C HN 0.558 nan 8.230 nan 0.000 0.514 99 L N 3.133 124.409 121.223 0.089 0.000 2.280 99 L HA 0.332 4.686 4.340 0.023 0.000 0.287 99 L C -0.211 176.675 176.870 0.026 0.000 1.023 99 L CA -0.085 54.750 54.840 -0.010 0.000 0.819 99 L CB 0.847 42.879 42.059 -0.044 0.000 1.212 99 L HN 0.586 nan 8.230 nan 0.000 0.420 100 D N 3.524 123.905 120.400 -0.031 0.000 2.468 100 D HA 0.248 4.902 4.640 0.023 0.000 0.218 100 D C -0.369 175.938 176.300 0.011 0.000 1.155 100 D CA -0.074 53.963 54.000 0.063 0.000 0.924 100 D CB 0.156 41.013 40.800 0.095 0.000 1.029 100 D HN 0.060 nan 8.370 nan 0.000 0.515 101 F N 0.877 120.914 119.950 0.146 0.000 2.378 101 F HA 0.426 4.964 4.527 0.019 0.000 0.319 101 F C 1.803 177.700 175.800 0.163 0.000 1.155 101 F CA -0.455 57.640 58.000 0.159 0.000 1.157 101 F CB 0.951 40.049 39.000 0.164 0.000 1.252 101 F HN 0.251 nan 8.300 nan 0.000 0.550 102 G N 1.419 110.430 108.800 0.352 0.000 2.361 102 G HA2 0.251 4.225 3.960 0.023 0.000 0.260 102 G HA3 0.251 4.225 3.960 0.023 0.000 0.260 102 G C -1.424 173.651 174.900 0.292 0.000 1.261 102 G CA -0.177 45.070 45.100 0.245 0.000 0.897 102 G HN 0.407 nan 8.290 nan 0.000 0.499 103 F N 3.695 123.706 119.950 0.101 0.000 2.415 103 F HA 0.406 4.979 4.527 0.075 0.000 0.348 103 F C 0.539 176.326 175.800 -0.022 0.000 1.119 103 F CA -1.943 56.075 58.000 0.030 0.000 1.069 103 F CB 1.708 40.740 39.000 0.054 0.000 1.124 103 F HN 0.475 nan 8.300 nan 0.000 0.472 104 N N 3.436 121.609 118.700 -0.878 0.000 2.365 104 N HA 0.223 4.977 4.740 0.023 0.000 0.257 104 N C 0.459 175.521 175.510 -0.747 0.000 1.287 104 N CA 0.057 52.735 53.050 -0.620 0.000 0.882 104 N CB 0.357 38.700 38.487 -0.241 0.000 1.250 104 N HN 0.951 nan 8.380 nan 0.000 0.507 105 G N 0.406 108.281 108.800 -1.542 0.000 2.212 105 G HA2 -0.247 3.727 3.960 0.023 0.000 0.255 105 G HA3 -0.247 3.727 3.960 0.023 0.000 0.255 105 G C -0.101 174.784 174.900 -0.025 0.000 1.062 105 G CA -0.175 44.521 45.100 -0.673 0.000 0.815 105 G HN 0.388 nan 8.290 nan 0.000 0.497 106 W N -1.837 119.405 121.300 -0.096 0.000 5.820 106 W HA -0.125 4.530 4.660 -0.008 0.000 0.415 106 W C 1.300 177.840 176.519 0.036 0.000 1.627 106 W CA 1.271 58.673 57.345 0.096 0.000 0.991 106 W CB -1.945 27.611 29.460 0.160 0.000 2.842 106 W HN 2.257 nan 8.180 nan 0.000 1.416 107 G N -0.225 108.634 108.800 0.097 0.000 2.248 107 G HA2 -0.104 3.870 3.960 0.023 0.000 0.263 107 G HA3 -0.104 3.870 3.960 0.023 0.000 0.263 107 G C 0.464 175.379 174.900 0.026 0.000 1.082 107 G CA -0.104 45.034 45.100 0.063 0.000 0.863 107 G HN 1.136 nan 8.290 nan 0.000 0.495 108 L N -3.010 118.200 121.223 -0.022 0.000 4.140 108 L HA -0.234 4.120 4.340 0.023 0.000 0.406 108 L C 2.071 178.918 176.870 -0.038 0.000 1.175 108 L CA 1.671 56.486 54.840 -0.042 0.000 0.939 108 L CB -1.609 40.427 42.059 -0.039 0.000 2.105 108 L HN 0.496 nan 8.230 nan 0.000 0.803 109 K N -0.737 119.660 120.400 -0.003 0.000 2.262 109 K HA 0.154 4.488 4.320 0.023 0.000 0.200 109 K C 0.127 176.428 176.600 -0.498 0.000 1.049 109 K CA 0.958 57.101 56.287 -0.240 0.000 0.979 109 K CB 0.259 32.597 32.500 -0.270 0.000 0.773 109 K HN 0.270 nan 8.250 nan 0.000 0.474 110 Y N 0.580 120.980 120.300 0.166 0.000 2.545 110 Y HA 0.264 4.823 4.550 0.015 0.000 0.348 110 Y C -2.306 173.670 175.900 0.127 0.000 1.002 110 Y CA -3.078 55.140 58.100 0.197 0.000 1.039 110 Y CB 0.968 39.672 38.460 0.406 0.000 1.271 110 Y HN -0.095 nan 8.280 nan 0.000 0.467 111 P HA 0.003 nan 4.420 nan 0.000 0.262 111 P C 0.046 177.460 177.300 0.190 0.000 1.182 111 P CA 0.355 63.561 63.100 0.178 0.000 0.761 111 P CB 0.735 32.535 31.700 0.166 0.000 0.795 112 S N 0.238 115.991 115.700 0.089 0.000 3.101 112 S HA 0.019 4.503 4.470 0.023 0.000 0.252 112 S C 1.025 175.664 174.600 0.065 0.000 0.920 112 S CA -0.543 57.714 58.200 0.095 0.000 1.158 112 S CB -0.851 62.252 63.200 -0.162 0.000 1.125 112 S HN 0.433 nan 8.310 nan 0.000 0.608 113 N N 2.671 121.398 118.700 0.045 0.000 2.223 113 N HA -0.087 4.668 4.740 0.023 0.000 0.185 113 N C 1.412 176.928 175.510 0.011 0.000 1.016 113 N CA 1.143 54.205 53.050 0.020 0.000 0.863 113 N CB -0.592 37.904 38.487 0.015 0.000 0.983 113 N HN 0.517 nan 8.380 nan 0.000 0.429 114 L N 0.278 121.509 121.223 0.013 0.000 2.130 114 L HA 0.009 4.363 4.340 0.023 0.000 0.200 114 L C 1.936 178.736 176.870 -0.116 0.000 1.075 114 L CA 0.792 55.612 54.840 -0.033 0.000 0.768 114 L CB -0.481 41.572 42.059 -0.010 0.000 0.933 114 L HN -0.085 nan 8.230 nan 0.000 0.451 115 D N 0.530 120.826 120.400 -0.173 0.000 2.133 115 D HA -0.255 4.399 4.640 0.023 0.000 0.192 115 D C 1.844 178.025 176.300 -0.198 0.000 1.001 115 D CA 1.523 55.213 54.000 -0.517 0.000 0.844 115 D CB -0.428 40.243 40.800 -0.214 0.000 0.944 115 D HN 0.174 nan 8.370 nan 0.000 0.447 116 N N 0.469 119.227 118.700 0.097 0.000 2.272 116 N HA -0.151 4.604 4.740 0.023 0.000 0.185 116 N C 1.309 176.882 175.510 0.105 0.000 1.014 116 N CA 0.999 54.152 53.050 0.170 0.000 0.870 116 N CB -0.005 38.557 38.487 0.125 0.000 0.975 116 N HN 0.313 nan 8.380 nan 0.000 0.433 117 Q N -0.934 118.894 119.800 0.046 0.000 2.392 117 Q HA 0.110 4.464 4.340 0.023 0.000 0.203 117 Q C 1.748 177.821 176.000 0.121 0.000 0.917 117 Q CA -0.062 55.792 55.803 0.085 0.000 0.939 117 Q CB 0.543 29.310 28.738 0.048 0.000 1.063 117 Q HN 0.157 nan 8.270 nan 0.000 0.516 118 V N 2.054 121.988 119.914 0.033 0.000 2.231 118 V HA -0.353 3.781 4.120 0.023 0.000 0.248 118 V C 1.825 177.998 176.094 0.132 0.000 1.054 118 V CA 2.092 64.417 62.300 0.042 0.000 1.015 118 V CB -0.495 31.314 31.823 -0.023 0.000 0.638 118 V HN 0.489 nan 8.190 nan 0.000 0.444 119 N N -0.507 118.302 118.700 0.181 0.000 2.104 119 N HA -0.201 4.553 4.740 0.023 0.000 0.190 119 N C 1.725 177.322 175.510 0.146 0.000 1.024 119 N CA 1.783 54.934 53.050 0.169 0.000 0.853 119 N CB -0.597 38.002 38.487 0.185 0.000 1.008 119 N HN 0.527 nan 8.380 nan 0.000 0.424 120 F N 2.275 122.263 119.950 0.063 0.000 2.065 120 F HA -0.189 4.353 4.527 0.025 0.000 0.298 120 F C 2.149 177.978 175.800 0.049 0.000 1.112 120 F CA 1.621 59.649 58.000 0.046 0.000 1.212 120 F CB -0.131 38.886 39.000 0.029 0.000 0.975 120 F HN -0.080 nan 8.300 nan 0.000 0.476 121 K N 0.170 120.615 120.400 0.075 0.000 2.057 121 K HA -0.165 4.169 4.320 0.023 0.000 0.207 121 K C 2.098 178.687 176.600 -0.017 0.000 1.049 121 K CA 1.876 58.162 56.287 -0.001 0.000 0.931 121 K CB -0.494 32.055 32.500 0.082 0.000 0.714 121 K HN 0.346 nan 8.250 nan 0.000 0.440 122 L N 0.920 122.169 121.223 0.044 0.000 2.083 122 L HA -0.203 4.151 4.340 0.023 0.000 0.209 122 L C 2.487 179.422 176.870 0.109 0.000 1.083 122 L CA 1.000 55.922 54.840 0.136 0.000 0.752 122 L CB -0.358 41.770 42.059 0.115 0.000 0.899 122 L HN 0.098 nan 8.230 nan 0.000 0.433 123 K N 0.671 121.053 120.400 -0.029 0.000 2.007 123 K HA -0.130 4.204 4.320 0.023 0.000 0.206 123 K C 2.325 178.823 176.600 -0.170 0.000 1.047 123 K CA 1.861 58.094 56.287 -0.090 0.000 0.937 123 K CB -0.498 31.930 32.500 -0.120 0.000 0.718 123 K HN 0.242 nan 8.250 nan 0.000 0.438 124 S N 0.066 115.575 115.700 -0.319 0.000 2.419 124 S HA -0.097 4.387 4.470 0.023 0.000 0.233 124 S C 1.750 176.261 174.600 -0.147 0.000 1.016 124 S CA 1.105 59.126 58.200 -0.299 0.000 0.974 124 S CB -0.412 62.519 63.200 -0.448 0.000 0.786 124 S HN 0.341 nan 8.310 nan 0.000 0.492 125 L N 0.841 122.024 121.223 -0.067 0.000 2.592 125 L HA 0.333 4.687 4.340 0.023 0.000 0.227 125 L C 1.785 178.520 176.870 -0.225 0.000 1.127 125 L CA 0.305 55.124 54.840 -0.036 0.000 0.884 125 L CB -0.442 41.741 42.059 0.207 0.000 1.065 125 L HN 0.595 nan 8.230 nan 0.000 0.457 126 G N -0.519 108.176 108.800 -0.175 0.000 2.143 126 G HA2 -0.337 3.637 3.960 0.023 0.000 0.248 126 G HA3 -0.337 3.637 3.960 0.023 0.000 0.248 126 G C 0.545 175.289 174.900 -0.261 0.000 0.991 126 G CA 0.367 45.332 45.100 -0.224 0.000 0.689 126 G HN 0.339 nan 8.290 nan 0.000 0.522 127 F N -0.152 119.770 119.950 -0.047 0.000 2.293 127 F HA 0.347 4.889 4.527 0.025 0.000 0.297 127 F C 1.813 177.595 175.800 -0.031 0.000 1.089 127 F CA 0.540 58.522 58.000 -0.029 0.000 1.377 127 F CB 0.122 39.117 39.000 -0.009 0.000 1.051 127 F HN 0.118 nan 8.300 nan 0.000 0.511 128 L N 0.907 122.212 121.223 0.137 0.000 2.265 128 L HA 0.196 4.550 4.340 0.023 0.000 0.288 128 L C 0.658 177.504 176.870 -0.039 0.000 1.058 128 L CA -0.229 54.651 54.840 0.067 0.000 0.809 128 L CB 1.290 43.398 42.059 0.081 0.000 1.179 128 L HN -0.137 nan 8.230 nan 0.000 0.429 129 K N 1.497 121.801 120.400 -0.160 0.000 2.358 129 K HA 0.200 4.534 4.320 0.023 0.000 0.197 129 K C -0.227 176.047 176.600 -0.543 0.000 1.025 129 K CA 0.151 56.222 56.287 -0.359 0.000 1.104 129 K CB 0.109 32.357 32.500 -0.421 0.000 0.855 129 K HN 0.406 nan 8.250 nan 0.000 0.531 130 H N -0.823 118.269 119.070 0.038 0.000 2.797 130 H HA 0.370 4.939 4.556 0.023 0.000 0.362 130 H C -2.438 172.909 175.328 0.030 0.000 1.183 130 H CA -2.744 53.326 56.048 0.037 0.000 1.197 130 H CB 0.775 30.568 29.762 0.052 0.000 1.835 130 H HN -0.244 nan 8.280 nan 0.000 0.567 131 P HA 0.010 nan 4.420 nan 0.000 0.265 131 P C -0.500 176.851 177.300 0.085 0.000 1.193 131 P CA -0.203 62.950 63.100 0.087 0.000 0.765 131 P CB 0.481 32.224 31.700 0.072 0.000 0.823 132 L N 3.421 124.682 121.223 0.063 0.000 2.305 132 L HA 0.461 4.815 4.340 0.023 0.000 0.284 132 L C -0.110 176.791 176.870 0.051 0.000 1.013 132 L CA -0.441 54.439 54.840 0.066 0.000 0.819 132 L CB 0.933 43.032 42.059 0.067 0.000 1.227 132 L HN 0.164 nan 8.230 nan 0.000 0.417 133 K N 3.044 123.461 120.400 0.028 0.000 2.206 133 K HA 0.511 4.845 4.320 0.023 0.000 0.264 133 K C -0.821 175.760 176.600 -0.031 0.000 0.967 133 K CA -0.463 55.822 56.287 -0.004 0.000 0.844 133 K CB 1.083 33.567 32.500 -0.026 0.000 1.099 133 K HN 0.681 nan 8.250 nan 0.000 0.441 134 T N 5.312 119.856 114.554 -0.018 0.000 2.761 134 T HA 0.235 4.600 4.350 0.023 0.000 0.296 134 T C -0.070 174.568 174.700 -0.104 0.000 0.934 134 T CA -0.386 61.693 62.100 -0.035 0.000 1.091 134 T CB 0.362 69.226 68.868 -0.008 0.000 0.896 134 T HN 0.360 nan 8.240 nan 0.000 0.515 135 M N 5.159 124.657 119.600 -0.169 0.000 2.268 135 M HA 0.311 4.805 4.480 0.023 0.000 0.344 135 M C -2.018 174.201 176.300 -0.136 0.000 1.106 135 M CA -3.105 52.056 55.300 -0.232 0.000 1.010 135 M CB 1.382 33.569 32.600 -0.688 0.000 1.649 135 M HN 0.266 nan 8.290 nan 0.000 0.443 136 P HA 0.265 nan 4.420 nan 0.000 0.236 136 P C -1.475 175.506 177.300 -0.531 0.000 1.709 136 P CA 0.227 63.106 63.100 -0.368 0.000 0.942 136 P CB -0.474 30.959 31.700 -0.444 0.000 1.615 137 Y N -1.885 118.535 120.300 0.200 0.000 2.524 137 Y HA 0.340 4.903 4.550 0.021 0.000 0.347 137 Y C 0.236 176.323 175.900 0.311 0.000 1.005 137 Y CA -1.501 56.770 58.100 0.285 0.000 1.025 137 Y CB 1.936 40.623 38.460 0.377 0.000 1.275 137 Y HN -0.390 nan 8.280 nan 0.000 0.460 138 V N 4.196 124.340 119.914 0.384 0.000 2.432 138 V HA 0.355 4.489 4.120 0.023 0.000 0.271 138 V C -0.766 175.456 176.094 0.214 0.000 1.046 138 V CA -0.155 62.304 62.300 0.264 0.000 0.945 138 V CB 0.875 32.794 31.823 0.161 0.000 0.992 138 V HN 0.501 nan 8.190 nan 0.000 0.471 139 L N 5.347 126.675 121.223 0.175 0.000 2.543 139 L HA 0.575 4.929 4.340 0.023 0.000 0.265 139 L C -0.662 176.219 176.870 0.019 0.000 0.945 139 L CA -0.268 54.544 54.840 -0.047 0.000 0.869 139 L CB 2.292 44.023 42.059 -0.547 0.000 1.294 139 L HN 0.635 nan 8.230 nan 0.000 0.405 140 E N 2.421 122.646 120.200 0.043 0.000 2.249 140 E HA 0.511 4.875 4.350 0.023 0.000 0.280 140 E C 0.972 177.509 176.600 -0.105 0.000 1.016 140 E CA 0.343 56.778 56.400 0.059 0.000 0.830 140 E CB 1.412 31.249 29.700 0.229 0.000 1.081 140 E HN 0.736 nan 8.360 nan 0.000 0.395 141 G N 2.374 111.123 108.800 -0.084 0.000 2.448 141 G HA2 -0.228 3.746 3.960 0.023 0.000 0.219 141 G HA3 -0.228 3.746 3.960 0.023 0.000 0.219 141 G C 1.312 176.131 174.900 -0.134 0.000 1.127 141 G CA 0.556 45.591 45.100 -0.107 0.000 0.766 141 G HN 0.648 nan 8.290 nan 0.000 0.552 142 G N 0.674 109.370 108.800 -0.173 0.000 2.559 142 G HA2 -0.045 3.929 3.960 0.023 0.000 0.216 142 G HA3 -0.045 3.929 3.960 0.023 0.000 0.216 142 G C 1.996 176.616 174.900 -0.468 0.000 1.126 142 G CA 1.421 46.397 45.100 -0.208 0.000 0.778 142 G HN 0.642 nan 8.290 nan 0.000 0.543 143 S N -0.160 115.188 115.700 -0.587 0.000 2.496 143 S HA 0.263 4.747 4.470 0.023 0.000 0.224 143 S C 0.876 175.344 174.600 -0.220 0.000 0.996 143 S CA 0.159 58.110 58.200 -0.416 0.000 0.927 143 S CB -0.333 62.706 63.200 -0.269 0.000 0.774 143 S HN 0.553 nan 8.310 nan 0.000 0.524 144 I N -2.383 118.072 120.570 -0.191 0.000 2.828 144 I HA 0.736 4.920 4.170 0.023 0.000 0.302 144 I C -1.111 174.959 176.117 -0.077 0.000 1.101 144 I CA -1.039 60.166 61.300 -0.158 0.000 1.031 144 I CB 2.078 39.966 38.000 -0.187 0.000 1.231 144 I HN -0.220 nan 8.210 nan 0.000 0.427 145 E N 2.384 122.559 120.200 -0.041 0.000 2.272 145 E HA 0.417 4.781 4.350 0.023 0.000 0.269 145 E C -1.571 175.158 176.600 0.215 0.000 0.877 145 E CA -0.621 55.829 56.400 0.083 0.000 0.755 145 E CB 2.511 32.227 29.700 0.026 0.000 1.192 145 E HN 0.679 nan 8.360 nan 0.000 0.422 146 S N 1.146 116.956 115.700 0.185 0.000 2.501 146 S HA 0.208 4.692 4.470 0.023 0.000 0.301 146 S C 0.212 174.772 174.600 -0.067 0.000 1.096 146 S CA -0.641 57.593 58.200 0.057 0.000 1.063 146 S CB 0.802 63.968 63.200 -0.057 0.000 1.042 146 S HN 0.519 nan 8.310 nan 0.000 0.494 147 D N 2.598 122.752 120.400 -0.409 0.000 2.339 147 D HA 0.169 4.823 4.640 0.023 0.000 0.217 147 D C 1.340 177.525 176.300 -0.190 0.000 1.050 147 D CA 0.683 54.417 54.000 -0.443 0.000 0.856 147 D CB -0.553 39.738 40.800 -0.848 0.000 0.922 147 D HN 0.965 nan 8.370 nan 0.000 0.518 148 G N -0.074 108.589 108.800 -0.229 0.000 2.196 148 G HA2 -0.245 3.729 3.960 0.023 0.000 0.268 148 G HA3 -0.245 3.729 3.960 0.023 0.000 0.268 148 G C 0.768 175.607 174.900 -0.101 0.000 0.975 148 G CA 0.418 45.411 45.100 -0.178 0.000 0.648 148 G HN 1.050 nan 8.290 nan 0.000 0.538 149 A N -0.810 121.955 122.820 -0.091 0.000 2.610 149 A HA 0.727 5.061 4.320 0.023 0.000 0.290 149 A C 1.868 179.416 177.584 -0.060 0.000 1.001 149 A CA 1.336 53.338 52.037 -0.059 0.000 1.004 149 A CB -0.190 18.790 19.000 -0.033 0.000 1.220 149 A HN 2.265 nan 8.150 nan 0.000 0.507 150 G N -0.665 108.093 108.800 -0.070 0.000 2.175 150 G HA2 -0.189 3.785 3.960 0.023 0.000 0.244 150 G HA3 -0.189 3.785 3.960 0.023 0.000 0.244 150 G C 0.187 175.058 174.900 -0.047 0.000 0.982 150 G CA 0.253 45.323 45.100 -0.050 0.000 0.641 150 G HN 0.879 nan 8.290 nan 0.000 0.527 151 S N 0.779 116.438 115.700 -0.068 0.000 2.437 151 S HA 0.758 5.242 4.470 0.023 0.000 0.305 151 S C -0.047 174.559 174.600 0.011 0.000 1.109 151 S CA -0.617 57.569 58.200 -0.024 0.000 1.099 151 S CB 1.594 64.815 63.200 0.035 0.000 1.004 151 S HN 0.299 nan 8.310 nan 0.000 0.475 152 I N 3.382 123.946 120.570 -0.009 0.000 2.406 152 I HA 0.394 4.579 4.170 0.023 0.000 0.290 152 I C -0.415 175.634 176.117 -0.113 0.000 0.999 152 I CA -0.540 60.746 61.300 -0.022 0.000 1.124 152 I CB 1.496 39.410 38.000 -0.143 0.000 1.289 152 I HN 0.488 nan 8.210 nan 0.000 0.441 153 L N 5.593 126.771 121.223 -0.075 0.000 2.282 153 L HA 0.596 4.950 4.340 0.023 0.000 0.288 153 L C -0.157 176.556 176.870 -0.261 0.000 1.033 153 L CA 0.249 54.918 54.840 -0.285 0.000 0.807 153 L CB 1.714 43.468 42.059 -0.509 0.000 1.209 153 L HN 0.756 nan 8.230 nan 0.000 0.423 154 T N 2.590 116.945 114.554 -0.331 0.000 2.665 154 T HA 0.471 4.836 4.350 0.023 0.000 0.303 154 T C -1.529 172.935 174.700 -0.394 0.000 1.334 154 T CA -0.621 61.276 62.100 -0.338 0.000 1.011 154 T CB 1.621 70.215 68.868 -0.455 0.000 1.573 154 T HN 0.824 nan 8.240 nan 0.000 0.492 155 N N -1.159 117.334 118.700 -0.346 0.000 2.629 155 N HA 0.433 5.187 4.740 0.023 0.000 0.279 155 N C 0.731 176.312 175.510 0.117 0.000 1.344 155 N CA 0.040 52.886 53.050 -0.341 0.000 0.789 155 N CB 0.747 38.685 38.487 -0.914 0.000 1.508 155 N HN 0.620 nan 8.380 nan 0.000 0.516 156 T N -3.629 110.969 114.554 0.074 0.000 3.035 156 T HA -0.022 4.342 4.350 0.023 0.000 0.259 156 T C 1.216 175.913 174.700 -0.003 0.000 1.078 156 T CA 0.778 62.902 62.100 0.040 0.000 1.132 156 T CB -0.368 68.436 68.868 -0.108 0.000 0.900 156 T HN 0.420 nan 8.240 nan 0.000 0.480 157 Q N 0.448 120.230 119.800 -0.029 0.000 2.082 157 Q HA -0.128 4.226 4.340 0.023 0.000 0.211 157 Q C 2.593 178.619 176.000 0.044 0.000 1.002 157 Q CA 2.287 58.089 55.803 -0.001 0.000 0.868 157 Q CB -0.999 27.753 28.738 0.023 0.000 0.931 157 Q HN 0.678 nan 8.270 nan 0.000 0.414 158 C N -1.077 118.266 119.300 0.072 0.000 2.668 158 C HA 0.062 4.537 4.460 0.023 0.000 0.283 158 C C 2.231 177.290 174.990 0.115 0.000 1.317 158 C CA 0.098 59.193 59.018 0.128 0.000 1.696 158 C CB -0.818 27.031 27.740 0.181 0.000 2.138 158 C HN 0.479 nan 8.230 nan 0.000 0.520 159 L N 1.155 122.451 121.223 0.122 0.000 2.201 159 L HA 0.067 4.421 4.340 0.023 0.000 0.212 159 L C 1.897 178.832 176.870 0.108 0.000 1.105 159 L CA 1.652 56.577 54.840 0.142 0.000 0.775 159 L CB -0.554 41.656 42.059 0.250 0.000 0.913 159 L HN 0.395 nan 8.230 nan 0.000 0.440 160 L N -1.415 119.847 121.223 0.064 0.000 2.667 160 L HA 0.139 4.493 4.340 0.023 0.000 0.232 160 L C 0.881 177.757 176.870 0.010 0.000 1.138 160 L CA -0.296 54.548 54.840 0.005 0.000 0.921 160 L CB -0.160 41.862 42.059 -0.062 0.000 1.180 160 L HN 0.126 nan 8.230 nan 0.000 0.487 161 E N 1.814 122.035 120.200 0.036 0.000 2.414 161 E HA -0.064 4.300 4.350 0.023 0.000 0.263 161 E C 0.453 177.076 176.600 0.037 0.000 1.000 161 E CA -0.045 56.377 56.400 0.037 0.000 0.914 161 E CB 1.051 30.787 29.700 0.060 0.000 0.948 161 E HN -0.013 nan 8.360 nan 0.000 0.444 162 K N 2.865 123.280 120.400 0.024 0.000 2.360 162 K HA -0.120 4.214 4.320 0.023 0.000 0.201 162 K C 0.638 177.260 176.600 0.036 0.000 1.046 162 K CA 0.901 57.203 56.287 0.024 0.000 0.945 162 K CB -0.233 32.274 32.500 0.012 0.000 0.750 162 K HN 0.441 nan 8.250 nan 0.000 0.464 163 N N 0.053 118.777 118.700 0.041 0.000 2.275 163 N HA 0.087 4.841 4.740 0.023 0.000 0.236 163 N C 0.930 176.475 175.510 0.058 0.000 1.154 163 N CA -0.275 52.800 53.050 0.041 0.000 0.866 163 N CB 0.606 39.109 38.487 0.026 0.000 1.093 163 N HN -0.061 nan 8.380 nan 0.000 0.515 164 R N 0.612 121.158 120.500 0.077 0.000 1.986 164 R HA 0.248 4.602 4.340 0.023 0.000 0.208 164 R C 0.082 176.461 176.300 0.132 0.000 1.376 164 R CA 0.724 56.884 56.100 0.099 0.000 1.075 164 R CB -0.454 29.908 30.300 0.104 0.000 0.925 164 R HN 0.093 nan 8.270 nan 0.000 0.475 165 N N 1.642 120.420 118.700 0.131 0.000 2.765 165 N HA 0.185 4.939 4.740 0.023 0.000 0.277 165 N C -2.183 173.386 175.510 0.099 0.000 1.750 165 N CA -0.995 52.161 53.050 0.177 0.000 0.827 165 N CB 1.727 40.320 38.487 0.177 0.000 1.200 165 N HN 0.035 nan 8.380 nan 0.000 0.494 166 P HA -0.176 nan 4.420 nan 0.000 0.221 166 P C 1.148 178.501 177.300 0.088 0.000 1.145 166 P CA 1.333 64.484 63.100 0.086 0.000 0.795 166 P CB -0.065 31.688 31.700 0.088 0.000 0.775 167 H N -1.153 117.947 119.070 0.050 0.000 2.555 167 H HA 0.150 4.718 4.556 0.021 0.000 0.269 167 H C 0.476 175.838 175.328 0.056 0.000 0.988 167 H CA 0.050 56.126 56.048 0.046 0.000 1.178 167 H CB -0.800 28.990 29.762 0.047 0.000 1.373 167 H HN 0.140 nan 8.280 nan 0.000 0.588 168 L N 2.682 123.666 121.223 -0.399 0.000 2.325 168 L HA 0.205 4.559 4.340 0.023 0.000 0.278 168 L C 0.337 177.135 176.870 -0.120 0.000 1.023 168 L CA -1.224 53.448 54.840 -0.279 0.000 0.811 168 L CB 1.550 43.419 42.059 -0.317 0.000 1.249 168 L HN 0.187 nan 8.230 nan 0.000 0.431 169 N N 0.793 119.444 118.700 -0.082 0.000 2.405 169 N HA 0.038 4.792 4.740 0.023 0.000 0.269 169 N C 0.454 175.914 175.510 -0.083 0.000 1.249 169 N CA -0.541 52.465 53.050 -0.074 0.000 0.974 169 N CB 0.411 38.861 38.487 -0.061 0.000 1.204 169 N HN 0.700 nan 8.380 nan 0.000 0.565 170 Q N -0.598 119.121 119.800 -0.134 0.000 2.084 170 Q HA -0.240 4.115 4.340 0.023 0.000 0.202 170 Q C 1.330 177.275 176.000 -0.093 0.000 0.978 170 Q CA 1.369 57.044 55.803 -0.213 0.000 0.844 170 Q CB -0.213 28.251 28.738 -0.458 0.000 0.898 170 Q HN 0.674 nan 8.270 nan 0.000 0.426 171 N N -0.110 118.545 118.700 -0.075 0.000 2.069 171 N HA -0.154 4.601 4.740 0.023 0.000 0.191 171 N C 1.802 177.326 175.510 0.024 0.000 1.031 171 N CA 1.741 54.787 53.050 -0.007 0.000 0.852 171 N CB -0.499 37.974 38.487 -0.023 0.000 1.018 171 N HN 0.403 nan 8.380 nan 0.000 0.423 172 G N 1.421 110.220 108.800 -0.001 0.000 2.422 172 G HA2 -0.152 3.822 3.960 0.023 0.000 0.218 172 G HA3 -0.152 3.822 3.960 0.023 0.000 0.218 172 G C 1.651 176.549 174.900 -0.004 0.000 1.146 172 G CA 0.405 45.504 45.100 -0.002 0.000 0.769 172 G HN 0.249 nan 8.290 nan 0.000 0.547 173 I N 1.030 121.611 120.570 0.018 0.000 2.163 173 I HA -0.100 4.084 4.170 0.023 0.000 0.240 173 I C 2.476 178.646 176.117 0.089 0.000 1.081 173 I CA 1.233 62.561 61.300 0.046 0.000 1.353 173 I CB -1.317 36.773 38.000 0.149 0.000 1.054 173 I HN 0.357 nan 8.210 nan 0.000 0.407 174 E N 0.717 121.068 120.200 0.252 0.000 2.114 174 E HA -0.255 4.109 4.350 0.023 0.000 0.199 174 E C 1.994 178.636 176.600 0.071 0.000 1.008 174 E CA 2.394 58.922 56.400 0.214 0.000 0.810 174 E CB 0.093 30.011 29.700 0.362 0.000 0.739 174 E HN 0.449 nan 8.360 nan 0.000 0.456 175 T N 0.889 115.474 114.554 0.053 0.000 2.788 175 T HA -0.210 4.155 4.350 0.023 0.000 0.268 175 T C 1.761 176.453 174.700 -0.013 0.000 1.044 175 T CA 1.811 63.926 62.100 0.024 0.000 1.139 175 T CB -0.266 68.620 68.868 0.031 0.000 0.867 175 T HN 0.400 nan 8.240 nan 0.000 0.454 176 M N 0.935 120.488 119.600 -0.077 0.000 2.288 176 M HA 0.218 4.712 4.480 0.023 0.000 0.266 176 M C 1.831 178.066 176.300 -0.109 0.000 1.072 176 M CA 1.470 56.669 55.300 -0.167 0.000 1.132 176 M CB -1.027 31.253 32.600 -0.533 0.000 1.386 176 M HN 0.091 nan 8.290 nan 0.000 0.432 177 L N 0.289 121.453 121.223 -0.099 0.000 1.970 177 L HA -0.204 4.150 4.340 0.023 0.000 0.212 177 L C 2.606 179.450 176.870 -0.043 0.000 1.071 177 L CA 1.795 56.583 54.840 -0.086 0.000 0.751 177 L CB -1.019 40.959 42.059 -0.136 0.000 0.889 177 L HN 0.379 nan 8.230 nan 0.000 0.432 178 K N -0.009 120.375 120.400 -0.027 0.000 2.020 178 K HA -0.258 4.076 4.320 0.023 0.000 0.212 178 K C 2.264 178.870 176.600 0.009 0.000 1.050 178 K CA 1.682 57.966 56.287 -0.006 0.000 0.929 178 K CB -0.183 32.322 32.500 0.009 0.000 0.714 178 K HN 0.183 nan 8.250 nan 0.000 0.443 179 K N 0.452 120.862 120.400 0.016 0.000 2.116 179 K HA -0.097 4.237 4.320 0.023 0.000 0.203 179 K C 1.682 178.312 176.600 0.050 0.000 1.052 179 K CA 1.011 57.318 56.287 0.035 0.000 0.952 179 K CB 0.360 32.886 32.500 0.044 0.000 0.729 179 K HN 0.065 nan 8.250 nan 0.000 0.446 180 E N 0.316 120.553 120.200 0.062 0.000 2.140 180 E HA -0.010 4.355 4.350 0.023 0.000 0.191 180 E C 1.760 178.424 176.600 0.108 0.000 0.973 180 E CA 0.627 57.093 56.400 0.108 0.000 0.829 180 E CB 0.267 30.086 29.700 0.198 0.000 0.781 180 E HN 0.289 nan 8.360 nan 0.000 0.466 181 L N -0.605 120.663 121.223 0.076 0.000 2.693 181 L HA 0.317 4.671 4.340 0.023 0.000 0.235 181 L C 1.089 177.965 176.870 0.010 0.000 1.127 181 L CA 0.290 55.160 54.840 0.051 0.000 0.914 181 L CB 0.369 42.443 42.059 0.025 0.000 1.193 181 L HN 0.181 nan 8.230 nan 0.000 0.502 182 G N 1.056 109.862 108.800 0.010 0.000 2.153 182 G HA2 -0.301 3.674 3.960 0.023 0.000 0.252 182 G HA3 -0.301 3.674 3.960 0.023 0.000 0.252 182 G C 0.490 175.380 174.900 -0.016 0.000 0.994 182 G CA 0.129 45.229 45.100 -0.001 0.000 0.698 182 G HN 0.501 nan 8.290 nan 0.000 0.521 183 A N -0.355 122.449 122.820 -0.028 0.000 2.546 183 A HA 0.519 4.853 4.320 0.023 0.000 0.243 183 A C 1.512 179.083 177.584 -0.022 0.000 1.063 183 A CA 1.190 53.204 52.037 -0.039 0.000 0.757 183 A CB 0.391 19.350 19.000 -0.068 0.000 0.991 183 A HN 0.287 nan 8.150 nan 0.000 0.503 184 K N 0.855 121.243 120.400 -0.019 0.000 2.202 184 K HA 0.020 4.354 4.320 0.023 0.000 0.201 184 K C 0.843 177.445 176.600 0.003 0.000 1.051 184 K CA 1.140 57.425 56.287 -0.004 0.000 0.977 184 K CB -0.001 32.498 32.500 -0.002 0.000 0.792 184 K HN 0.969 nan 8.250 nan 0.000 0.469 185 Q N -0.137 119.659 119.800 -0.006 0.000 2.423 185 Q HA 0.514 4.868 4.340 0.023 0.000 0.278 185 Q C -1.272 174.690 176.000 -0.064 0.000 1.097 185 Q CA -0.803 54.997 55.803 -0.006 0.000 0.809 185 Q CB 2.383 31.134 28.738 0.020 0.000 1.391 185 Q HN -0.227 nan 8.270 nan 0.000 0.428 186 V N 3.069 122.922 119.914 -0.101 0.000 2.409 186 V HA 0.347 4.481 4.120 0.023 0.000 0.291 186 V C -0.371 175.520 176.094 -0.339 0.000 1.020 186 V CA -0.714 61.407 62.300 -0.298 0.000 0.848 186 V CB 1.398 32.945 31.823 -0.460 0.000 0.990 186 V HN 0.718 nan 8.190 nan 0.000 0.430 187 L N 4.851 125.805 121.223 -0.449 0.000 2.278 187 L HA 0.401 4.755 4.340 0.023 0.000 0.287 187 L C -0.860 175.721 176.870 -0.482 0.000 1.072 187 L CA 0.065 54.517 54.840 -0.646 0.000 0.819 187 L CB 0.638 41.986 42.059 -1.184 0.000 1.176 187 L HN 0.594 nan 8.230 nan 0.000 0.435 188 W N 3.978 125.237 121.300 -0.069 0.000 2.529 188 W HA 0.491 5.163 4.660 0.020 0.000 0.321 188 W C -0.240 176.519 176.519 0.399 0.000 1.047 188 W CA -0.531 56.863 57.345 0.082 0.000 1.216 188 W CB 1.295 30.780 29.460 0.041 0.000 1.357 188 W HN 0.329 nan 8.180 nan 0.000 0.489 189 Y N -0.827 119.790 120.300 0.529 0.000 2.633 189 Y HA 0.789 5.354 4.550 0.025 0.000 0.339 189 Y C 0.329 176.370 175.900 0.236 0.000 1.045 189 Y CA -1.464 56.861 58.100 0.376 0.000 1.098 189 Y CB 1.667 40.313 38.460 0.311 0.000 1.296 189 Y HN 0.251 nan 8.280 nan 0.000 0.494 190 S N -1.137 114.704 115.700 0.234 0.000 2.679 190 S HA 0.306 4.790 4.470 0.023 0.000 0.258 190 S C -1.008 173.491 174.600 -0.168 0.000 1.068 190 S CA -0.224 57.947 58.200 -0.048 0.000 1.115 190 S CB 0.041 63.130 63.200 -0.184 0.000 1.078 190 S HN 0.604 nan 8.310 nan 0.000 0.603 191 Y N 1.195 121.640 120.300 0.241 0.000 2.567 191 Y HA 0.666 5.231 4.550 0.025 0.000 0.333 191 Y C 0.719 176.787 175.900 0.281 0.000 1.106 191 Y CA -0.215 58.011 58.100 0.209 0.000 1.157 191 Y CB 1.576 40.115 38.460 0.132 0.000 1.277 191 Y HN 0.173 nan 8.280 nan 0.000 0.490 192 G N 1.114 110.171 108.800 0.428 0.000 2.742 192 G HA2 0.238 4.212 3.960 0.023 0.000 0.686 192 G HA3 0.238 4.212 3.960 0.023 0.000 0.686 192 G C -1.839 173.279 174.900 0.365 0.000 1.220 192 G CA -0.659 44.636 45.100 0.325 0.000 0.783 192 G HN 1.244 nan 8.290 nan 0.000 0.646 193 Y N -0.684 119.712 120.300 0.161 0.000 2.741 193 Y HA 0.804 5.368 4.550 0.022 0.000 0.339 193 Y C -2.044 173.945 175.900 0.147 0.000 1.226 193 Y CA -1.888 56.291 58.100 0.131 0.000 1.072 193 Y CB 0.936 39.465 38.460 0.114 0.000 1.331 193 Y HN 0.961 nan 8.280 nan 0.000 0.453 194 L N 3.036 124.357 121.223 0.164 0.000 2.409 194 L HA 0.503 4.857 4.340 0.023 0.000 0.272 194 L C -0.609 176.445 176.870 0.307 0.000 0.980 194 L CA -1.036 53.837 54.840 0.055 0.000 0.826 194 L CB 1.697 43.706 42.059 -0.083 0.000 1.268 194 L HN 0.760 nan 8.230 nan 0.000 0.407 195 K N 1.959 122.622 120.400 0.439 0.000 2.412 195 K HA 0.508 4.842 4.320 0.023 0.000 0.281 195 K C 1.061 177.729 176.600 0.114 0.000 1.027 195 K CA 1.232 57.694 56.287 0.291 0.000 0.989 195 K CB 0.418 33.036 32.500 0.197 0.000 0.935 195 K HN 0.747 nan 8.250 nan 0.000 0.475 196 G N 3.116 111.979 108.800 0.104 0.000 2.284 196 G HA2 -0.298 3.677 3.960 0.023 0.000 0.230 196 G HA3 -0.298 3.677 3.960 0.023 0.000 0.230 196 G C -0.154 174.843 174.900 0.163 0.000 1.021 196 G CA 0.088 45.267 45.100 0.132 0.000 0.619 196 G HN 0.803 nan 8.290 nan 0.000 0.510 197 D N 1.849 122.272 120.400 0.037 0.000 2.487 197 D HA 0.411 5.065 4.640 0.023 0.000 0.243 197 D C 0.933 177.174 176.300 -0.097 0.000 1.154 197 D CA 0.732 54.693 54.000 -0.065 0.000 0.876 197 D CB 0.514 41.286 40.800 -0.048 0.000 1.161 197 D HN 0.444 nan 8.370 nan 0.000 0.478 198 D N 0.313 120.574 120.400 -0.232 0.000 2.462 198 D HA 0.030 4.684 4.640 0.023 0.000 0.221 198 D C 1.057 177.186 176.300 -0.285 0.000 1.173 198 D CA -0.152 53.727 54.000 -0.202 0.000 0.831 198 D CB 0.152 40.887 40.800 -0.109 0.000 1.001 198 D HN 0.353 nan 8.370 nan 0.000 0.499 199 T N -3.393 110.910 114.554 -0.419 0.000 3.107 199 T HA 0.023 4.388 4.350 0.023 0.000 0.249 199 T C 0.195 174.810 174.700 -0.141 0.000 1.096 199 T CA -0.279 61.510 62.100 -0.518 0.000 1.012 199 T CB -0.227 67.935 68.868 -1.177 0.000 0.977 199 T HN -0.019 nan 8.240 nan 0.000 0.527 200 D N 0.977 121.349 120.400 -0.046 0.000 2.739 200 D HA -0.142 4.512 4.640 0.023 0.000 0.240 200 D C -0.016 176.339 176.300 0.091 0.000 1.114 200 D CA 0.906 54.935 54.000 0.049 0.000 0.695 200 D CB -2.132 38.724 40.800 0.095 0.000 1.078 200 D HN 0.611 nan 8.370 nan 0.000 0.434 201 S N -1.354 114.388 115.700 0.071 0.000 3.749 201 S HA -0.267 4.217 4.470 0.023 0.000 0.348 201 S C 0.350 175.073 174.600 0.205 0.000 1.045 201 S CA 0.641 58.921 58.200 0.134 0.000 1.051 201 S CB -1.799 61.498 63.200 0.161 0.000 0.898 201 S HN 0.646 nan 8.310 nan 0.000 0.472 202 H N 0.848 119.955 119.070 0.061 0.000 3.219 202 H HA -0.098 4.472 4.556 0.023 0.000 0.283 202 H C 1.911 177.279 175.328 0.068 0.000 0.894 202 H CA 0.940 57.026 56.048 0.063 0.000 1.406 202 H CB 0.414 30.213 29.762 0.061 0.000 1.349 202 H HN 0.433 nan 8.280 nan 0.000 0.550 203 T N 2.090 116.718 114.554 0.124 0.000 2.721 203 T HA -0.228 4.136 4.350 0.023 0.000 0.268 203 T C 1.801 176.543 174.700 0.071 0.000 1.038 203 T CA 1.849 64.037 62.100 0.148 0.000 1.145 203 T CB -0.235 68.686 68.868 0.088 0.000 0.858 203 T HN 0.798 nan 8.240 nan 0.000 0.459 204 D N 0.589 121.009 120.400 0.032 0.000 2.351 204 D HA -0.081 4.573 4.640 0.023 0.000 0.216 204 D C 1.837 178.108 176.300 -0.049 0.000 0.968 204 D CA 1.582 55.559 54.000 -0.039 0.000 0.899 204 D CB -0.854 40.000 40.800 0.090 0.000 0.907 204 D HN 0.594 nan 8.370 nan 0.000 0.514 205 T N -3.067 111.506 114.554 0.031 0.000 3.086 205 T HA 0.247 4.611 4.350 0.023 0.000 0.250 205 T C 1.739 176.437 174.700 -0.003 0.000 1.074 205 T CA -0.134 61.963 62.100 -0.006 0.000 0.988 205 T CB -0.035 68.831 68.868 -0.004 0.000 0.988 205 T HN 0.203 nan 8.240 nan 0.000 0.530 206 L N -0.386 120.861 121.223 0.041 0.000 2.758 206 L HA 0.679 5.033 4.340 0.023 0.000 0.234 206 L C 0.527 177.415 176.870 0.030 0.000 1.049 206 L CA -0.043 54.835 54.840 0.063 0.000 0.908 206 L CB 0.645 42.814 42.059 0.183 0.000 1.362 206 L HN 0.322 nan 8.230 nan 0.000 0.499 207 A N 0.780 123.607 122.820 0.013 0.000 2.511 207 A HA 0.678 5.012 4.320 0.023 0.000 0.292 207 A C -1.080 176.441 177.584 -0.104 0.000 1.045 207 A CA -0.451 51.550 52.037 -0.060 0.000 0.870 207 A CB 1.046 19.884 19.000 -0.271 0.000 1.361 207 A HN 0.088 nan 8.150 nan 0.000 0.396 208 R N 0.999 121.428 120.500 -0.118 0.000 2.771 208 R HA 0.588 4.942 4.340 0.023 0.000 0.274 208 R C -1.336 174.911 176.300 -0.089 0.000 0.987 208 R CA -0.697 55.317 56.100 -0.143 0.000 0.908 208 R CB 1.869 32.098 30.300 -0.119 0.000 1.213 208 R HN 0.590 nan 8.270 nan 0.000 0.468 209 F N 1.924 121.955 119.950 0.134 0.000 2.495 209 F HA 0.040 4.581 4.527 0.023 0.000 0.365 209 F C 1.532 177.522 175.800 0.316 0.000 1.090 209 F CA -0.328 57.796 58.000 0.206 0.000 1.235 209 F CB 0.681 39.856 39.000 0.292 0.000 1.119 209 F HN 0.403 nan 8.300 nan 0.000 0.562 210 L N 1.956 123.405 121.223 0.377 0.000 2.298 210 L HA 0.203 4.557 4.340 0.023 0.000 0.209 210 L C -0.074 176.820 176.870 0.041 0.000 1.084 210 L CA 1.201 56.171 54.840 0.216 0.000 0.816 210 L CB -0.395 41.675 42.059 0.019 0.000 0.967 210 L HN 0.769 nan 8.230 nan 0.000 0.460 211 D N -3.350 116.984 120.400 -0.110 0.000 2.692 211 D HA 0.103 4.757 4.640 0.023 0.000 0.303 211 D C 0.277 176.346 176.300 -0.385 0.000 1.278 211 D CA -0.609 52.941 54.000 -0.750 0.000 0.852 211 D CB 0.289 40.791 40.800 -0.497 0.000 1.375 211 D HN -0.188 nan 8.370 nan 0.000 0.453 212 K N -0.839 119.265 120.400 -0.493 0.000 2.360 212 K HA -0.095 4.239 4.320 0.023 0.000 0.201 212 K C -0.280 176.354 176.600 0.055 0.000 1.046 212 K CA 1.160 57.399 56.287 -0.081 0.000 0.945 212 K CB -0.085 32.394 32.500 -0.035 0.000 0.750 212 K HN 0.400 nan 8.250 nan 0.000 0.464 213 D N -0.085 120.351 120.400 0.061 0.000 2.433 213 D HA 0.056 4.710 4.640 0.023 0.000 0.211 213 D C -0.400 176.079 176.300 0.298 0.000 1.114 213 D CA 0.227 54.294 54.000 0.112 0.000 0.837 213 D CB 1.163 41.964 40.800 0.001 0.000 0.984 213 D HN 0.007 nan 8.370 nan 0.000 0.505 214 T N 1.197 115.952 114.554 0.334 0.000 2.881 214 T HA 0.503 4.867 4.350 0.023 0.000 0.290 214 T C 0.085 174.954 174.700 0.281 0.000 1.000 214 T CA -0.421 61.840 62.100 0.268 0.000 0.978 214 T CB 2.191 71.113 68.868 0.090 0.000 0.997 214 T HN -0.117 nan 8.240 nan 0.000 0.443 215 I N 3.010 123.686 120.570 0.177 0.000 2.330 215 I HA 0.414 4.598 4.170 0.023 0.000 0.289 215 I C -0.376 175.808 176.117 0.111 0.000 1.001 215 I CA -0.998 60.325 61.300 0.038 0.000 1.193 215 I CB 1.551 39.456 38.000 -0.158 0.000 1.345 215 I HN 0.280 nan 8.210 nan 0.000 0.461 216 V N 7.553 127.542 119.914 0.125 0.000 2.439 216 V HA 0.403 4.537 4.120 0.023 0.000 0.282 216 V C -0.582 175.620 176.094 0.181 0.000 1.039 216 V CA -0.509 61.873 62.300 0.136 0.000 0.913 216 V CB 1.029 32.937 31.823 0.143 0.000 0.983 216 V HN 0.635 nan 8.190 nan 0.000 0.460 217 Y N 1.315 121.595 120.300 -0.033 0.000 2.609 217 Y HA 0.776 5.340 4.550 0.023 0.000 0.342 217 Y C -0.051 175.820 175.900 -0.048 0.000 1.058 217 Y CA -1.183 56.874 58.100 -0.073 0.000 1.055 217 Y CB 1.399 39.769 38.460 -0.149 0.000 1.292 217 Y HN 0.379 nan 8.280 nan 0.000 0.476 218 S N 1.353 117.057 115.700 0.007 0.000 2.548 218 S HA 0.739 5.223 4.470 0.023 0.000 0.277 218 S C -0.315 174.226 174.600 -0.097 0.000 1.315 218 S CA -0.100 58.053 58.200 -0.079 0.000 1.050 218 S CB 0.692 63.848 63.200 -0.073 0.000 0.918 218 S HN 0.922 nan 8.310 nan 0.000 0.497 219 A N 1.437 124.156 122.820 -0.167 0.000 2.515 219 A HA 0.785 5.119 4.320 0.023 0.000 0.296 219 A C -1.022 176.496 177.584 -0.110 0.000 1.094 219 A CA -0.658 51.294 52.037 -0.141 0.000 0.718 219 A CB 1.486 20.349 19.000 -0.229 0.000 1.307 219 A HN 0.848 nan 8.150 nan 0.000 0.408 220 C N 0.756 120.004 119.300 -0.087 0.000 2.516 220 C HA 0.684 5.158 4.460 0.023 0.000 0.338 220 C C 0.407 175.422 174.990 0.042 0.000 1.132 220 C CA -0.415 58.590 59.018 -0.022 0.000 1.310 220 C CB 0.931 28.676 27.740 0.009 0.000 1.898 220 C HN 0.928 nan 8.230 nan 0.000 0.452 221 E N 1.151 121.413 120.200 0.103 0.000 2.276 221 E HA 0.088 4.452 4.350 0.023 0.000 0.193 221 E C 0.236 176.988 176.600 0.253 0.000 0.983 221 E CA 0.548 57.056 56.400 0.180 0.000 0.861 221 E CB -0.141 29.616 29.700 0.095 0.000 0.817 221 E HN 0.764 nan 8.360 nan 0.000 0.485 222 D N 1.618 122.132 120.400 0.190 0.000 2.349 222 D HA -0.008 4.646 4.640 0.023 0.000 0.266 222 D C 0.682 177.057 176.300 0.125 0.000 1.293 222 D CA 0.205 54.281 54.000 0.127 0.000 0.926 222 D CB 0.504 41.362 40.800 0.096 0.000 1.090 222 D HN -0.110 nan 8.370 nan 0.000 0.502 223 K N 2.563 122.897 120.400 -0.109 0.000 2.362 223 K HA -0.060 4.274 4.320 0.023 0.000 0.200 223 K C 0.921 177.393 176.600 -0.214 0.000 1.046 223 K CA 0.493 56.478 56.287 -0.504 0.000 0.952 223 K CB 0.266 32.423 32.500 -0.572 0.000 0.753 223 K HN 0.381 nan 8.250 nan 0.000 0.466 224 N N 1.140 119.798 118.700 -0.070 0.000 2.415 224 N HA -0.075 4.679 4.740 0.023 0.000 0.176 224 N C 0.129 175.660 175.510 0.035 0.000 1.042 224 N CA 0.462 53.502 53.050 -0.018 0.000 0.902 224 N CB -0.015 38.469 38.487 -0.006 0.000 0.986 224 N HN 0.187 nan 8.380 nan 0.000 0.447 225 D N 1.394 121.841 120.400 0.078 0.000 2.389 225 D HA -0.020 4.634 4.640 0.023 0.000 0.247 225 D C 1.247 177.616 176.300 0.115 0.000 1.128 225 D CA -0.094 53.976 54.000 0.118 0.000 0.884 225 D CB 1.022 41.923 40.800 0.168 0.000 1.194 225 D HN 0.228 nan 8.370 nan 0.000 0.441 226 E N 2.683 122.903 120.200 0.034 0.000 2.267 226 E HA -0.279 4.085 4.350 0.023 0.000 0.197 226 E C 0.772 177.377 176.600 0.008 0.000 0.998 226 E CA 1.198 57.590 56.400 -0.013 0.000 0.830 226 E CB -0.235 29.413 29.700 -0.086 0.000 0.751 226 E HN 0.621 nan 8.360 nan 0.000 0.491 227 H N -1.015 118.089 119.070 0.058 0.000 2.548 227 H HA -0.029 4.541 4.556 0.022 0.000 0.268 227 H C 1.407 176.749 175.328 0.023 0.000 0.975 227 H CA 0.899 56.895 56.048 -0.086 0.000 1.195 227 H CB -0.154 29.451 29.762 -0.261 0.000 1.397 227 H HN 0.334 nan 8.280 nan 0.000 0.572 228 Y N 2.439 122.799 120.300 0.099 0.000 2.114 228 Y HA -0.306 4.258 4.550 0.023 0.000 0.282 228 Y C 2.341 178.275 175.900 0.056 0.000 1.165 228 Y CA 2.133 60.271 58.100 0.063 0.000 1.148 228 Y CB -0.189 38.298 38.460 0.045 0.000 0.972 228 Y HN -0.009 nan 8.280 nan 0.000 0.504 229 T N 0.556 115.291 114.554 0.303 0.000 2.668 229 T HA -0.183 4.181 4.350 0.023 0.000 0.262 229 T C 2.096 176.829 174.700 0.056 0.000 1.045 229 T CA 1.610 63.824 62.100 0.190 0.000 1.152 229 T CB -0.895 68.088 68.868 0.192 0.000 0.864 229 T HN 0.512 nan 8.240 nan 0.000 0.419 230 A N 1.245 124.159 122.820 0.156 0.000 1.908 230 A HA -0.022 4.312 4.320 0.023 0.000 0.218 230 A C 2.316 179.956 177.584 0.093 0.000 1.181 230 A CA 1.307 53.469 52.037 0.208 0.000 0.627 230 A CB -0.950 18.323 19.000 0.455 0.000 0.818 230 A HN 0.489 nan 8.150 nan 0.000 0.445 231 L N -1.048 120.180 121.223 0.008 0.000 2.201 231 L HA -0.152 4.203 4.340 0.023 0.000 0.212 231 L C 2.502 179.302 176.870 -0.116 0.000 1.105 231 L CA 1.190 56.001 54.840 -0.048 0.000 0.775 231 L CB -0.375 41.637 42.059 -0.079 0.000 0.913 231 L HN 0.332 nan 8.230 nan 0.000 0.440 232 K N 0.201 120.469 120.400 -0.221 0.000 2.137 232 K HA -0.068 4.266 4.320 0.023 0.000 0.202 232 K C 2.045 178.526 176.600 -0.198 0.000 1.052 232 K CA 0.678 56.813 56.287 -0.253 0.000 0.961 232 K CB 0.097 32.351 32.500 -0.411 0.000 0.741 232 K HN 0.267 nan 8.250 nan 0.000 0.452 233 K N 0.913 121.192 120.400 -0.201 0.000 2.063 233 K HA -0.101 4.233 4.320 0.023 0.000 0.208 233 K C 2.166 178.651 176.600 -0.192 0.000 1.048 233 K CA 1.327 57.434 56.287 -0.299 0.000 0.928 233 K CB -0.098 32.033 32.500 -0.614 0.000 0.713 233 K HN 0.105 nan 8.250 nan 0.000 0.442 234 M N 1.094 120.649 119.600 -0.074 0.000 2.117 234 M HA -0.274 4.220 4.480 0.023 0.000 0.262 234 M C 2.413 178.541 176.300 -0.287 0.000 1.065 234 M CA 1.673 56.932 55.300 -0.067 0.000 1.114 234 M CB -0.101 32.491 32.600 -0.013 0.000 1.361 234 M HN 0.161 nan 8.290 nan 0.000 0.408 235 Q N 0.068 119.681 119.800 -0.312 0.000 2.096 235 Q HA -0.226 4.128 4.340 0.023 0.000 0.204 235 Q C 1.460 177.222 176.000 -0.397 0.000 0.982 235 Q CA 1.901 57.416 55.803 -0.480 0.000 0.850 235 Q CB -0.020 28.545 28.738 -0.287 0.000 0.901 235 Q HN 0.544 nan 8.270 nan 0.000 0.422 236 E N 0.666 120.703 120.200 -0.272 0.000 2.152 236 E HA -0.153 4.211 4.350 0.023 0.000 0.192 236 E C 1.706 178.153 176.600 -0.255 0.000 0.983 236 E CA 0.976 57.242 56.400 -0.224 0.000 0.818 236 E CB -0.132 29.472 29.700 -0.161 0.000 0.758 236 E HN 0.553 nan 8.360 nan 0.000 0.467 237 E N 0.855 120.891 120.200 -0.273 0.000 2.072 237 E HA -0.086 4.278 4.350 0.023 0.000 0.191 237 E C 2.260 178.391 176.600 -0.781 0.000 0.985 237 E CA 0.605 56.797 56.400 -0.346 0.000 0.801 237 E CB -0.179 29.433 29.700 -0.147 0.000 0.750 237 E HN 0.189 nan 8.360 nan 0.000 0.452 238 L N 1.081 121.816 121.223 -0.813 0.000 2.127 238 L HA -0.221 4.134 4.340 0.023 0.000 0.211 238 L C 2.286 178.786 176.870 -0.615 0.000 1.089 238 L CA 1.213 55.484 54.840 -0.948 0.000 0.757 238 L CB -0.472 41.152 42.059 -0.725 0.000 0.899 238 L HN 0.076 nan 8.230 nan 0.000 0.434 239 K N -0.334 119.814 120.400 -0.419 0.000 2.283 239 K HA -0.102 4.233 4.320 0.023 0.000 0.202 239 K C 2.064 178.591 176.600 -0.123 0.000 1.048 239 K CA 1.689 57.852 56.287 -0.207 0.000 0.948 239 K CB -0.192 32.210 32.500 -0.163 0.000 0.742 239 K HN 0.504 nan 8.250 nan 0.000 0.458 240 T N -1.284 113.156 114.554 -0.190 0.000 3.023 240 T HA 0.008 4.372 4.350 0.023 0.000 0.266 240 T C 0.793 175.571 174.700 0.129 0.000 1.093 240 T CA -0.012 62.060 62.100 -0.046 0.000 1.129 240 T CB -0.375 68.461 68.868 -0.054 0.000 0.899 240 T HN -0.028 nan 8.240 nan 0.000 0.491 241 F N 1.997 122.012 119.950 0.108 0.000 2.538 241 F HA 0.439 4.979 4.527 0.023 0.000 0.371 241 F C 0.804 176.776 175.800 0.286 0.000 1.087 241 F CA -0.956 57.162 58.000 0.198 0.000 1.250 241 F CB 0.555 39.655 39.000 0.166 0.000 1.110 241 F HN -0.090 nan 8.300 nan 0.000 0.570 242 K N 3.217 123.888 120.400 0.452 0.000 2.259 242 K HA 0.347 4.681 4.320 0.023 0.000 0.249 242 K C -0.448 176.255 176.600 0.172 0.000 0.942 242 K CA -0.896 55.526 56.287 0.224 0.000 0.816 242 K CB 1.849 34.424 32.500 0.125 0.000 1.155 242 K HN 0.396 nan 8.250 nan 0.000 0.428 243 K N 1.413 121.700 120.400 -0.189 0.000 2.136 243 K HA 0.130 4.464 4.320 0.023 0.000 0.237 243 K C 0.895 177.477 176.600 -0.030 0.000 1.048 243 K CA -0.142 56.032 56.287 -0.189 0.000 0.880 243 K CB 0.276 32.542 32.500 -0.391 0.000 1.105 243 K HN 0.402 nan 8.250 nan 0.000 0.507 244 L N 0.971 122.186 121.223 -0.013 0.000 2.376 244 L HA -0.146 4.209 4.340 0.023 0.000 0.219 244 L C 1.623 178.485 176.870 -0.013 0.000 1.133 244 L CA 0.810 55.650 54.840 0.001 0.000 0.816 244 L CB -0.448 41.613 42.059 0.002 0.000 0.933 244 L HN 0.692 nan 8.230 nan 0.000 0.449 245 D N -1.079 119.299 120.400 -0.036 0.000 2.319 245 D HA -0.101 4.553 4.640 0.023 0.000 0.230 245 D C 0.641 176.923 176.300 -0.031 0.000 1.094 245 D CA 0.054 54.034 54.000 -0.033 0.000 0.856 245 D CB 0.140 40.914 40.800 -0.045 0.000 0.915 245 D HN -0.033 nan 8.370 nan 0.000 0.517 246 K N -0.471 119.913 120.400 -0.026 0.000 3.472 246 K HA -0.151 4.183 4.320 0.023 0.000 0.315 246 K C 0.199 176.782 176.600 -0.028 0.000 1.320 246 K CA 1.313 57.594 56.287 -0.010 0.000 0.962 246 K CB -3.188 29.315 32.500 0.005 0.000 1.251 246 K HN 0.631 nan 8.250 nan 0.000 0.443 247 T N -0.626 113.887 114.554 -0.069 0.000 2.889 247 T HA 0.511 4.875 4.350 0.023 0.000 0.291 247 T C -2.445 172.176 174.700 -0.132 0.000 0.995 247 T CA -1.913 60.138 62.100 -0.083 0.000 1.092 247 T CB 1.923 70.738 68.868 -0.088 0.000 0.954 247 T HN -0.216 nan 8.240 nan 0.000 0.506 248 P HA 0.038 nan 4.420 nan 0.000 0.269 248 P C -0.671 176.556 177.300 -0.121 0.000 1.205 248 P CA -0.052 63.033 63.100 -0.026 0.000 0.780 248 P CB 0.096 31.808 31.700 0.019 0.000 0.858 249 Y N 0.394 120.748 120.300 0.091 0.000 2.304 249 Y HA 0.151 4.716 4.550 0.025 0.000 0.327 249 Y C 1.539 177.473 175.900 0.057 0.000 1.209 249 Y CA 0.093 58.251 58.100 0.097 0.000 1.299 249 Y CB 0.561 39.111 38.460 0.150 0.000 1.249 249 Y HN 0.202 nan 8.280 nan 0.000 0.519 250 K N 3.099 123.611 120.400 0.188 0.000 2.382 250 K HA 0.296 4.631 4.320 0.023 0.000 0.275 250 K C -1.357 175.326 176.600 0.139 0.000 1.009 250 K CA -0.036 56.322 56.287 0.118 0.000 0.970 250 K CB 0.251 32.792 32.500 0.070 0.000 0.934 250 K HN 0.649 nan 8.250 nan 0.000 0.479 251 L N 5.432 126.710 121.223 0.092 0.000 2.406 251 L HA 0.397 4.752 4.340 0.023 0.000 0.272 251 L C -0.883 176.055 176.870 0.113 0.000 0.980 251 L CA -0.911 54.013 54.840 0.139 0.000 0.831 251 L CB 1.699 43.835 42.059 0.128 0.000 1.253 251 L HN 0.492 nan 8.230 nan 0.000 0.406 252 I N 5.153 125.764 120.570 0.068 0.000 2.390 252 I HA 0.324 4.508 4.170 0.023 0.000 0.283 252 I C -2.264 173.668 176.117 -0.308 0.000 1.016 252 I CA -2.563 58.652 61.300 -0.141 0.000 1.151 252 I CB 1.308 39.122 38.000 -0.311 0.000 1.293 252 I HN 0.259 nan 8.210 nan 0.000 0.458 253 P HA 0.311 nan 4.420 nan 0.000 0.282 253 P C -0.942 176.069 177.300 -0.482 0.000 1.262 253 P CA -0.265 62.247 63.100 -0.980 0.000 0.773 253 P CB 1.080 32.419 31.700 -0.600 0.000 0.879 254 L N 3.112 124.088 121.223 -0.412 0.000 2.298 254 L HA 0.382 4.736 4.340 0.023 0.000 0.284 254 L C 0.821 177.634 176.870 -0.094 0.000 1.013 254 L CA -0.706 54.034 54.840 -0.166 0.000 0.824 254 L CB 1.217 43.263 42.059 -0.022 0.000 1.221 254 L HN 0.233 nan 8.230 nan 0.000 0.418 255 E N 4.244 124.408 120.200 -0.061 0.000 2.376 255 E HA 0.148 4.512 4.350 0.023 0.000 0.266 255 E C 0.013 176.677 176.600 0.106 0.000 1.009 255 E CA -0.270 56.122 56.400 -0.014 0.000 0.902 255 E CB 1.207 30.902 29.700 -0.008 0.000 0.972 255 E HN 0.515 nan 8.360 nan 0.000 0.439 256 I N 1.086 121.663 120.570 0.011 0.000 2.813 256 I HA 0.148 4.332 4.170 0.023 0.000 0.287 256 I C -1.968 174.161 176.117 0.021 0.000 1.196 256 I CA -1.775 59.496 61.300 -0.047 0.000 1.421 256 I CB -0.047 37.812 38.000 -0.235 0.000 1.365 256 I HN 0.269 nan 8.210 nan 0.000 0.591 257 P HA 0.058 nan 4.420 nan 0.000 0.275 257 P C -0.854 176.429 177.300 -0.027 0.000 1.270 257 P CA -0.454 62.677 63.100 0.052 0.000 0.791 257 P CB 0.428 32.136 31.700 0.013 0.000 1.089 258 K N 0.305 120.715 120.400 0.016 0.000 2.527 258 K HA 0.182 4.517 4.320 0.023 0.000 0.278 258 K C 0.135 176.706 176.600 -0.049 0.000 0.981 258 K CA 0.005 56.296 56.287 0.008 0.000 1.009 258 K CB -0.464 32.061 32.500 0.042 0.000 0.895 258 K HN 0.526 nan 8.250 nan 0.000 0.493 259 A N 4.982 127.774 122.820 -0.047 0.000 2.584 259 A HA 0.092 4.426 4.320 0.023 0.000 0.239 259 A C -0.159 177.300 177.584 -0.208 0.000 1.043 259 A CA 0.287 52.215 52.037 -0.182 0.000 0.756 259 A CB -0.356 18.573 19.000 -0.118 0.000 0.963 259 A HN 0.540 nan 8.150 nan 0.000 0.511 260 I N 2.527 122.864 120.570 -0.389 0.000 2.404 260 I HA 0.490 4.674 4.170 0.023 0.000 0.293 260 I C -0.599 175.235 176.117 -0.471 0.000 0.992 260 I CA -0.254 60.884 61.300 -0.270 0.000 1.149 260 I CB 1.134 39.007 38.000 -0.211 0.000 1.315 260 I HN 0.514 nan 8.210 nan 0.000 0.446 261 F N 3.005 122.932 119.950 -0.039 0.000 2.546 261 F HA 0.341 4.882 4.527 0.023 0.000 0.320 261 F C 0.505 176.287 175.800 -0.030 0.000 1.076 261 F CA -0.840 57.141 58.000 -0.032 0.000 0.928 261 F CB 1.321 40.313 39.000 -0.013 0.000 1.189 261 F HN 0.486 nan 8.300 nan 0.000 0.465 262 D N -0.019 120.474 120.400 0.154 0.000 2.414 262 D HA 0.070 4.724 4.640 0.023 0.000 0.251 262 D C 0.877 177.241 176.300 0.106 0.000 1.252 262 D CA -0.410 53.649 54.000 0.099 0.000 0.999 262 D CB 0.338 41.181 40.800 0.071 0.000 1.093 262 D HN 0.597 nan 8.370 nan 0.000 0.515 263 E N -0.315 119.927 120.200 0.069 0.000 2.338 263 E HA -0.177 4.187 4.350 0.023 0.000 0.197 263 E C 0.011 176.632 176.600 0.034 0.000 1.007 263 E CA 0.712 57.140 56.400 0.047 0.000 0.849 263 E CB -0.674 29.047 29.700 0.035 0.000 0.774 263 E HN 0.399 nan 8.360 nan 0.000 0.506 264 N N 1.016 119.743 118.700 0.045 0.000 2.273 264 N HA 0.006 4.760 4.740 0.023 0.000 0.231 264 N C -0.560 174.980 175.510 0.051 0.000 1.134 264 N CA -0.052 53.018 53.050 0.033 0.000 0.856 264 N CB 0.709 39.212 38.487 0.026 0.000 1.068 264 N HN -0.075 nan 8.380 nan 0.000 0.510 265 Q N -1.466 118.380 119.800 0.078 0.000 2.460 265 Q HA -0.197 4.158 4.340 0.023 0.000 0.248 265 Q C -0.766 175.407 176.000 0.288 0.000 0.847 265 Q CA 0.896 56.757 55.803 0.097 0.000 1.214 265 Q CB -2.385 26.310 28.738 -0.072 0.000 1.523 265 Q HN 0.527 nan 8.270 nan 0.000 0.602 266 Q N 0.585 120.525 119.800 0.234 0.000 2.286 266 Q HA 0.358 4.712 4.340 0.023 0.000 0.257 266 Q C 0.378 176.482 176.000 0.174 0.000 0.941 266 Q CA -0.312 55.615 55.803 0.208 0.000 0.912 266 Q CB 1.208 30.031 28.738 0.141 0.000 1.192 266 Q HN 0.240 nan 8.270 nan 0.000 0.410 267 R N 2.226 122.762 120.500 0.061 0.000 2.537 267 R HA 0.230 4.584 4.340 0.023 0.000 0.280 267 R C -0.445 175.716 176.300 -0.232 0.000 1.058 267 R CA -0.094 55.831 56.100 -0.291 0.000 1.057 267 R CB 0.418 30.537 30.300 -0.301 0.000 0.973 267 R HN 0.529 nan 8.270 nan 0.000 0.438 268 L N 6.597 127.611 121.223 -0.348 0.000 2.307 268 L HA 0.385 4.739 4.340 0.023 0.000 0.282 268 L C -1.685 174.978 176.870 -0.345 0.000 1.051 268 L CA -2.129 52.477 54.840 -0.389 0.000 0.804 268 L CB 1.811 43.643 42.059 -0.379 0.000 1.197 268 L HN 0.587 nan 8.230 nan 0.000 0.431 269 P HA 0.132 nan 4.420 nan 0.000 0.225 269 P C -0.485 176.596 177.300 -0.364 0.000 1.813 269 P CA -0.154 62.784 63.100 -0.268 0.000 1.013 269 P CB 0.312 31.902 31.700 -0.185 0.000 1.961 270 A N 1.565 124.078 122.820 -0.512 0.000 2.363 270 A HA 0.570 4.905 4.320 0.023 0.000 0.270 270 A C 0.289 177.472 177.584 -0.668 0.000 1.121 270 A CA 0.022 51.563 52.037 -0.826 0.000 0.800 270 A CB 0.300 18.497 19.000 -1.338 0.000 1.052 270 A HN 0.348 nan 8.150 nan 0.000 0.493 271 T N 0.908 115.142 114.554 -0.533 0.000 2.982 271 T HA 0.453 4.817 4.350 0.023 0.000 0.321 271 T C -0.183 174.473 174.700 -0.072 0.000 1.229 271 T CA -0.357 61.569 62.100 -0.290 0.000 1.044 271 T CB 0.515 69.280 68.868 -0.172 0.000 1.184 271 T HN 0.437 nan 8.240 nan 0.000 0.477 272 Y N 2.405 122.809 120.300 0.174 0.000 2.561 272 Y HA 0.098 4.663 4.550 0.025 0.000 0.291 272 Y C 2.327 178.348 175.900 0.202 0.000 1.141 272 Y CA 0.233 58.447 58.100 0.189 0.000 1.303 272 Y CB 0.189 38.720 38.460 0.119 0.000 1.015 272 Y HN 0.468 nan 8.280 nan 0.000 0.547 273 V N -0.163 119.877 119.914 0.209 0.000 3.141 273 V HA -0.204 3.930 4.120 0.023 0.000 0.265 273 V C 0.810 176.740 176.094 -0.274 0.000 1.126 273 V CA 1.157 63.520 62.300 0.106 0.000 1.141 273 V CB -0.584 31.249 31.823 0.016 0.000 0.743 273 V HN 0.337 nan 8.190 nan 0.000 0.492 274 N N 1.216 119.856 118.700 -0.100 0.000 2.843 274 N HA 0.169 4.923 4.740 0.023 0.000 0.284 274 N C -0.044 175.427 175.510 -0.065 0.000 1.274 274 N CA -0.349 52.615 53.050 -0.144 0.000 1.045 274 N CB -0.344 38.154 38.487 0.018 0.000 1.370 274 N HN 0.520 nan 8.380 nan 0.000 0.525 275 F N -0.945 119.002 119.950 -0.007 0.000 2.399 275 F HA 0.438 4.981 4.527 0.027 0.000 0.313 275 F C 0.033 175.854 175.800 0.036 0.000 1.202 275 F CA -1.111 56.896 58.000 0.011 0.000 1.192 275 F CB 0.512 39.514 39.000 0.003 0.000 1.256 275 F HN -0.184 nan 8.300 nan 0.000 0.558 276 L N 2.793 124.214 121.223 0.330 0.000 2.356 276 L HA 0.451 4.805 4.340 0.023 0.000 0.277 276 L C -1.195 175.857 176.870 0.304 0.000 0.996 276 L CA -0.882 54.137 54.840 0.298 0.000 0.822 276 L CB 1.643 43.818 42.059 0.192 0.000 1.256 276 L HN 0.676 nan 8.230 nan 0.000 0.413 277 L N 5.011 126.433 121.223 0.332 0.000 2.325 277 L HA 0.209 4.563 4.340 0.023 0.000 0.284 277 L C -0.198 176.768 176.870 0.160 0.000 1.089 277 L CA 0.025 55.013 54.840 0.247 0.000 0.836 277 L CB 0.910 43.163 42.059 0.324 0.000 1.184 277 L HN 0.586 nan 8.230 nan 0.000 0.444 278 C N 5.898 125.255 119.300 0.095 0.000 2.814 278 C HA 0.345 4.819 4.460 0.023 0.000 0.269 278 C C 0.774 175.807 174.990 0.071 0.000 1.090 278 C CA -0.742 58.318 59.018 0.070 0.000 1.492 278 C CB -1.494 26.273 27.740 0.046 0.000 1.825 278 C HN 1.044 nan 8.230 nan 0.000 0.442 279 N N 2.552 121.307 118.700 0.092 0.000 1.414 279 N HA -0.249 4.505 4.740 0.023 0.000 0.142 279 N C 0.853 176.416 175.510 0.088 0.000 0.587 279 N CA 2.436 55.546 53.050 0.100 0.000 1.068 279 N CB -0.823 37.728 38.487 0.106 0.000 1.317 279 N HN 0.882 nan 8.380 nan 0.000 0.463 280 D N 1.416 121.877 120.400 0.102 0.000 2.392 280 D HA 0.194 4.848 4.640 0.023 0.000 0.228 280 D C 0.415 176.724 176.300 0.015 0.000 1.003 280 D CA 1.146 55.195 54.000 0.081 0.000 0.917 280 D CB -0.156 40.717 40.800 0.121 0.000 0.890 280 D HN 0.643 nan 8.370 nan 0.000 0.532 281 A N 0.247 123.032 122.820 -0.059 0.000 2.393 281 A HA 0.539 4.873 4.320 0.023 0.000 0.306 281 A C -1.340 176.175 177.584 -0.115 0.000 1.050 281 A CA -0.900 51.020 52.037 -0.195 0.000 0.724 281 A CB 1.659 20.276 19.000 -0.639 0.000 1.248 281 A HN 0.147 nan 8.150 nan 0.000 0.424 282 L N 3.558 124.719 121.223 -0.104 0.000 2.262 282 L HA 0.609 4.963 4.340 0.023 0.000 0.288 282 L C -0.937 175.890 176.870 -0.071 0.000 1.035 282 L CA -0.124 54.672 54.840 -0.073 0.000 0.820 282 L CB 0.089 42.073 42.059 -0.126 0.000 1.204 282 L HN 0.523 nan 8.230 nan 0.000 0.424 283 I N 5.853 126.414 120.570 -0.015 0.000 2.336 283 I HA 0.451 4.635 4.170 0.023 0.000 0.292 283 I C -0.607 175.557 176.117 0.078 0.000 0.991 283 I CA -0.698 60.602 61.300 -0.001 0.000 1.227 283 I CB 1.479 39.471 38.000 -0.015 0.000 1.366 283 I HN 0.231 nan 8.210 nan 0.000 0.466 284 V N 7.702 127.644 119.914 0.046 0.000 2.588 284 V HA 0.406 4.540 4.120 0.023 0.000 0.304 284 V C -2.268 173.846 176.094 0.034 0.000 1.042 284 V CA -1.888 60.469 62.300 0.094 0.000 0.877 284 V CB 1.970 33.820 31.823 0.045 0.000 0.996 284 V HN 0.561 nan 8.190 nan 0.000 0.425 285 P HA 0.251 nan 4.420 nan 0.000 0.271 285 P C -0.327 176.772 177.300 -0.334 0.000 1.216 285 P CA 0.191 63.165 63.100 -0.210 0.000 0.771 285 P CB 0.702 32.261 31.700 -0.235 0.000 0.864 286 T N -0.479 113.789 114.554 -0.476 0.000 2.930 286 T HA 0.540 4.904 4.350 0.023 0.000 0.290 286 T C -0.360 173.965 174.700 -0.625 0.000 1.052 286 T CA -0.487 61.405 62.100 -0.347 0.000 1.017 286 T CB 1.239 70.056 68.868 -0.085 0.000 1.137 286 T HN 0.326 nan 8.240 nan 0.000 0.511 287 Y N 0.196 120.553 120.300 0.096 0.000 2.738 287 Y HA 0.351 4.914 4.550 0.023 0.000 0.249 287 Y C 1.034 176.953 175.900 0.033 0.000 1.153 287 Y CA -0.950 57.157 58.100 0.013 0.000 1.165 287 Y CB 0.109 38.519 38.460 -0.082 0.000 1.235 287 Y HN 0.857 nan 8.280 nan 0.000 0.559 288 N N 2.008 120.783 118.700 0.125 0.000 2.716 288 N HA -0.264 4.490 4.740 0.023 0.000 0.250 288 N C -1.080 174.496 175.510 0.110 0.000 1.033 288 N CA 1.016 54.122 53.050 0.094 0.000 0.727 288 N CB -0.860 37.671 38.487 0.073 0.000 0.950 288 N HN 0.592 nan 8.380 nan 0.000 0.541 289 D N -1.481 119.007 120.400 0.147 0.000 2.192 289 D HA 0.418 5.072 4.640 0.023 0.000 0.246 289 D C -1.413 174.947 176.300 0.101 0.000 1.042 289 D CA -2.169 51.917 54.000 0.143 0.000 0.847 289 D CB 1.224 42.165 40.800 0.234 0.000 1.186 289 D HN -0.062 nan 8.370 nan 0.000 0.461 290 P HA -0.200 nan 4.420 nan 0.000 0.217 290 P C 0.761 178.076 177.300 0.025 0.000 1.148 290 P CA 1.195 64.319 63.100 0.040 0.000 0.834 290 P CB 0.119 31.839 31.700 0.034 0.000 0.783 291 K N -0.514 119.911 120.400 0.042 0.000 2.525 291 K HA -0.101 4.233 4.320 0.023 0.000 0.192 291 K C 0.957 177.506 176.600 -0.084 0.000 1.029 291 K CA 0.689 56.973 56.287 -0.005 0.000 1.029 291 K CB -0.322 32.194 32.500 0.027 0.000 0.814 291 K HN -0.011 nan 8.250 nan 0.000 0.503 292 D N 1.660 122.052 120.400 -0.015 0.000 2.087 292 D HA -0.191 4.463 4.640 0.023 0.000 0.192 292 D C 1.841 178.052 176.300 -0.147 0.000 0.993 292 D CA 1.811 55.766 54.000 -0.075 0.000 0.828 292 D CB -0.286 40.535 40.800 0.035 0.000 0.968 292 D HN 0.381 nan 8.370 nan 0.000 0.448 293 A N 0.806 123.575 122.820 -0.084 0.000 1.908 293 A HA -0.179 4.155 4.320 0.023 0.000 0.218 293 A C 2.236 179.753 177.584 -0.111 0.000 1.181 293 A CA 1.339 53.325 52.037 -0.085 0.000 0.627 293 A CB -0.834 18.134 19.000 -0.053 0.000 0.818 293 A HN 0.266 nan 8.150 nan 0.000 0.445 294 L N -0.352 120.801 121.223 -0.116 0.000 2.079 294 L HA -0.159 4.195 4.340 0.023 0.000 0.210 294 L C 2.099 178.868 176.870 -0.169 0.000 1.081 294 L CA 1.631 56.399 54.840 -0.120 0.000 0.752 294 L CB -0.336 41.664 42.059 -0.099 0.000 0.896 294 L HN 0.326 nan 8.230 nan 0.000 0.433 295 I N -0.880 119.524 120.570 -0.277 0.000 2.179 295 I HA -0.273 3.911 4.170 0.023 0.000 0.242 295 I C 2.445 178.422 176.117 -0.233 0.000 1.088 295 I CA 1.244 62.327 61.300 -0.362 0.000 1.357 295 I CB -1.277 36.252 38.000 -0.785 0.000 1.051 295 I HN 0.273 nan 8.210 nan 0.000 0.409 296 L N 0.470 121.572 121.223 -0.202 0.000 2.046 296 L HA -0.167 4.187 4.340 0.023 0.000 0.208 296 L C 2.540 179.343 176.870 -0.112 0.000 1.077 296 L CA 1.681 56.439 54.840 -0.138 0.000 0.747 296 L CB -0.927 41.065 42.059 -0.111 0.000 0.896 296 L HN 0.228 nan 8.230 nan 0.000 0.432 297 E N -1.000 119.137 120.200 -0.107 0.000 2.107 297 E HA -0.122 4.242 4.350 0.023 0.000 0.191 297 E C 2.111 178.655 176.600 -0.093 0.000 0.982 297 E CA 1.398 57.743 56.400 -0.091 0.000 0.809 297 E CB -0.280 29.372 29.700 -0.080 0.000 0.756 297 E HN 0.451 nan 8.360 nan 0.000 0.459 298 T N 1.923 116.424 114.554 -0.089 0.000 2.684 298 T HA -0.127 4.237 4.350 0.023 0.000 0.267 298 T C 2.114 176.816 174.700 0.003 0.000 1.036 298 T CA 0.977 63.047 62.100 -0.049 0.000 1.148 298 T CB -0.241 68.595 68.868 -0.052 0.000 0.863 298 T HN 0.100 nan 8.240 nan 0.000 0.436 299 L N 0.347 121.552 121.223 -0.030 0.000 2.141 299 L HA -0.042 4.312 4.340 0.023 0.000 0.209 299 L C 2.595 179.429 176.870 -0.060 0.000 1.094 299 L CA 1.184 56.012 54.840 -0.020 0.000 0.763 299 L CB -0.439 41.546 42.059 -0.123 0.000 0.908 299 L HN 0.205 nan 8.230 nan 0.000 0.437 300 K N -0.110 120.232 120.400 -0.096 0.000 2.218 300 K HA -0.256 4.078 4.320 0.023 0.000 0.205 300 K C 2.068 178.580 176.600 -0.146 0.000 1.046 300 K CA 1.352 57.576 56.287 -0.106 0.000 0.933 300 K CB -0.133 32.310 32.500 -0.096 0.000 0.728 300 K HN 0.331 nan 8.250 nan 0.000 0.454 301 Q N -0.695 118.962 119.800 -0.238 0.000 2.369 301 Q HA -0.098 4.256 4.340 0.023 0.000 0.206 301 Q C 0.608 176.316 176.000 -0.487 0.000 0.963 301 Q CA 1.163 56.725 55.803 -0.402 0.000 0.894 301 Q CB 0.187 28.588 28.738 -0.562 0.000 0.965 301 Q HN 0.509 nan 8.270 nan 0.000 0.475 302 H N -2.489 116.535 119.070 -0.077 0.000 2.893 302 H HA 0.261 4.831 4.556 0.024 0.000 0.270 302 H C -0.517 174.759 175.328 -0.087 0.000 1.095 302 H CA 0.077 56.080 56.048 -0.075 0.000 1.186 302 H CB 1.259 30.975 29.762 -0.076 0.000 1.562 302 H HN -0.104 nan 8.280 nan 0.000 0.536 303 T N 0.677 115.217 114.554 -0.024 0.000 2.933 303 T HA 0.179 4.543 4.350 0.023 0.000 0.305 303 T C -2.040 172.629 174.700 -0.052 0.000 1.092 303 T CA -1.931 60.142 62.100 -0.045 0.000 1.008 303 T CB 1.571 70.398 68.868 -0.068 0.000 1.102 303 T HN -0.071 nan 8.240 nan 0.000 0.469 304 P HA 0.205 nan 4.420 nan 0.000 0.241 304 P C 0.396 177.680 177.300 -0.027 0.000 1.191 304 P CA 0.046 63.126 63.100 -0.033 0.000 0.771 304 P CB 0.146 31.832 31.700 -0.024 0.000 0.929 305 L N 0.398 121.602 121.223 -0.031 0.000 2.464 305 L HA 0.191 4.545 4.340 0.023 0.000 0.264 305 L C 1.023 177.867 176.870 -0.042 0.000 1.199 305 L CA -0.465 54.358 54.840 -0.028 0.000 0.818 305 L CB 0.088 42.129 42.059 -0.030 0.000 1.102 305 L HN -0.035 nan 8.230 nan 0.000 0.473 306 E N 1.108 121.284 120.200 -0.040 0.000 2.257 306 E HA 0.204 4.568 4.350 0.023 0.000 0.278 306 E C -1.204 175.348 176.600 -0.079 0.000 1.049 306 E CA -0.566 55.806 56.400 -0.047 0.000 0.876 306 E CB 1.154 30.843 29.700 -0.019 0.000 1.035 306 E HN 0.297 nan 8.360 nan 0.000 0.419 307 V N 6.892 126.762 119.914 -0.073 0.000 2.432 307 V HA 0.201 4.335 4.120 0.023 0.000 0.271 307 V C 0.153 176.206 176.094 -0.069 0.000 1.046 307 V CA -0.384 61.867 62.300 -0.082 0.000 0.945 307 V CB 0.743 32.515 31.823 -0.086 0.000 0.992 307 V HN 0.560 nan 8.190 nan 0.000 0.471 308 I N 4.384 124.911 120.570 -0.073 0.000 2.418 308 I HA 0.453 4.637 4.170 0.023 0.000 0.287 308 I C 0.766 176.856 176.117 -0.045 0.000 1.008 308 I CA -0.154 61.115 61.300 -0.053 0.000 1.104 308 I CB 1.417 39.384 38.000 -0.055 0.000 1.264 308 I HN 0.653 nan 8.210 nan 0.000 0.438 309 G N 4.361 113.136 108.800 -0.041 0.000 2.483 309 G HA2 0.426 4.400 3.960 0.023 0.000 0.248 309 G HA3 0.426 4.400 3.960 0.023 0.000 0.248 309 G C -0.724 174.150 174.900 -0.042 0.000 1.248 309 G CA -0.258 44.817 45.100 -0.042 0.000 0.838 309 G HN 0.467 nan 8.290 nan 0.000 0.566 310 V N 1.930 121.808 119.914 -0.060 0.000 2.733 310 V HA 0.399 4.533 4.120 0.023 0.000 0.306 310 V C -1.121 174.909 176.094 -0.107 0.000 1.084 310 V CA -1.030 61.230 62.300 -0.066 0.000 0.905 310 V CB 1.955 33.747 31.823 -0.053 0.000 1.010 310 V HN 0.843 nan 8.190 nan 0.000 0.424 311 D N 4.734 125.080 120.400 -0.090 0.000 2.417 311 D HA 0.191 4.845 4.640 0.023 0.000 0.250 311 D C 0.374 176.616 176.300 -0.098 0.000 1.166 311 D CA 0.364 54.307 54.000 -0.095 0.000 0.881 311 D CB 0.946 41.719 40.800 -0.045 0.000 1.164 311 D HN 0.642 nan 8.370 nan 0.000 0.467 312 C N 4.164 123.399 119.300 -0.108 0.000 3.386 312 C HA 0.234 4.708 4.460 0.023 0.000 0.279 312 C C 1.909 176.985 174.990 0.143 0.000 1.508 312 C CA -0.730 58.281 59.018 -0.011 0.000 1.801 312 C CB -1.086 26.641 27.740 -0.021 0.000 2.798 312 C HN 0.666 nan 8.230 nan 0.000 0.605 313 N N 1.911 120.694 118.700 0.139 0.000 2.091 313 N HA -0.138 4.617 4.740 0.023 0.000 0.193 313 N C 1.658 177.255 175.510 0.145 0.000 1.021 313 N CA 1.977 55.121 53.050 0.158 0.000 0.862 313 N CB -0.204 38.352 38.487 0.115 0.000 1.018 313 N HN 0.528 nan 8.380 nan 0.000 0.429 314 T N 2.445 117.075 114.554 0.126 0.000 2.674 314 T HA -0.047 4.317 4.350 0.023 0.000 0.265 314 T C 2.188 177.095 174.700 0.344 0.000 1.039 314 T CA 0.678 62.892 62.100 0.189 0.000 1.150 314 T CB -0.338 68.582 68.868 0.086 0.000 0.864 314 T HN 0.165 nan 8.240 nan 0.000 0.427 315 L N 1.095 122.476 121.223 0.264 0.000 2.013 315 L HA -0.114 4.240 4.340 0.023 0.000 0.212 315 L C 2.628 179.778 176.870 0.467 0.000 1.073 315 L CA 1.694 56.803 54.840 0.448 0.000 0.753 315 L CB -0.892 41.326 42.059 0.266 0.000 0.890 315 L HN 0.417 nan 8.230 nan 0.000 0.432 316 I N -2.870 117.846 120.570 0.243 0.000 2.756 316 I HA -0.191 3.993 4.170 0.023 0.000 0.262 316 I C 2.276 178.374 176.117 -0.032 0.000 1.225 316 I CA 1.122 62.454 61.300 0.055 0.000 1.472 316 I CB -0.452 37.502 38.000 -0.076 0.000 1.094 316 I HN 0.127 nan 8.210 nan 0.000 0.454 317 K N 0.835 121.288 120.400 0.088 0.000 2.160 317 K HA -0.129 4.205 4.320 0.023 0.000 0.206 317 K C 1.268 177.894 176.600 0.043 0.000 1.047 317 K CA 1.234 57.552 56.287 0.051 0.000 0.930 317 K CB -0.134 32.464 32.500 0.163 0.000 0.720 317 K HN 0.490 nan 8.250 nan 0.000 0.450 318 Q N -0.129 119.732 119.800 0.101 0.000 2.201 318 Q HA 0.057 4.411 4.340 0.023 0.000 0.236 318 Q C -0.745 175.355 176.000 0.166 0.000 0.857 318 Q CA 0.040 55.889 55.803 0.076 0.000 1.025 318 Q CB 0.318 28.848 28.738 -0.347 0.000 1.124 318 Q HN 0.405 nan 8.270 nan 0.000 0.473 319 H N -2.103 116.889 119.070 -0.131 0.000 3.022 319 H HA -0.153 4.423 4.556 0.032 0.000 0.258 319 H C 0.388 175.435 175.328 -0.467 0.000 1.212 319 H CA 0.654 56.535 56.048 -0.278 0.000 1.126 319 H CB -1.226 28.345 29.762 -0.317 0.000 1.267 319 H HN 0.397 nan 8.280 nan 0.000 0.345 320 G N -0.779 107.815 108.800 -0.344 0.000 2.725 320 G HA2 0.565 4.539 3.960 0.023 0.000 0.288 320 G HA3 0.565 4.539 3.960 0.023 0.000 0.288 320 G C -0.828 174.081 174.900 0.015 0.000 1.399 320 G CA 0.342 45.151 45.100 -0.485 0.000 0.859 320 G HN 0.179 nan 8.290 nan 0.000 0.479 321 S N -1.521 114.234 115.700 0.092 0.000 2.998 321 S HA 0.455 4.939 4.470 0.023 0.000 0.323 321 S C 1.113 175.832 174.600 0.198 0.000 1.141 321 S CA -0.227 58.084 58.200 0.186 0.000 0.873 321 S CB 0.978 64.277 63.200 0.165 0.000 1.315 321 S HN 0.874 nan 8.310 nan 0.000 0.637 322 L N 2.158 123.460 121.223 0.132 0.000 1.989 322 L HA -0.042 4.312 4.340 0.023 0.000 0.211 322 L C 2.202 179.156 176.870 0.141 0.000 1.071 322 L CA 2.574 57.468 54.840 0.091 0.000 0.749 322 L CB -1.180 40.916 42.059 0.062 0.000 0.890 322 L HN 0.918 nan 8.230 nan 0.000 0.431 323 H N -1.284 117.807 119.070 0.035 0.000 2.421 323 H HA -0.184 4.387 4.556 0.024 0.000 0.298 323 H C 2.083 177.449 175.328 0.063 0.000 1.087 323 H CA 1.670 57.725 56.048 0.011 0.000 1.330 323 H CB 0.162 29.880 29.762 -0.074 0.000 1.388 323 H HN 0.521 nan 8.280 nan 0.000 0.526 324 C N 0.343 119.738 119.300 0.159 0.000 2.437 324 C HA -0.020 4.454 4.460 0.023 0.000 0.283 324 C C 2.437 177.606 174.990 0.300 0.000 1.424 324 C CA 0.293 59.432 59.018 0.202 0.000 1.782 324 C CB -0.627 27.262 27.740 0.247 0.000 1.833 324 C HN 0.355 nan 8.230 nan 0.000 0.532 325 V N 1.061 121.119 119.914 0.240 0.000 3.542 325 V HA 0.106 4.240 4.120 0.023 0.000 0.296 325 V C 0.892 177.015 176.094 0.050 0.000 1.364 325 V CA 0.904 63.322 62.300 0.197 0.000 1.118 325 V CB -0.663 31.263 31.823 0.172 0.000 0.972 325 V HN 0.759 nan 8.190 nan 0.000 0.430 326 T N -1.738 112.791 114.554 -0.041 0.000 2.906 326 T HA 0.760 5.124 4.350 0.023 0.000 0.295 326 T C -0.938 173.668 174.700 -0.156 0.000 1.061 326 T CA -0.697 61.356 62.100 -0.077 0.000 1.000 326 T CB 2.603 71.442 68.868 -0.048 0.000 1.103 326 T HN -0.006 nan 8.240 nan 0.000 0.486 327 M N 3.902 123.432 119.600 -0.116 0.000 2.213 327 M HA 0.368 4.862 4.480 0.023 0.000 0.286 327 M C -0.761 175.485 176.300 -0.089 0.000 1.008 327 M CA -0.828 54.400 55.300 -0.120 0.000 0.937 327 M CB 2.199 34.730 32.600 -0.115 0.000 1.600 327 M HN 0.810 nan 8.290 nan 0.000 0.450 328 Q N 4.911 124.648 119.800 -0.104 0.000 2.373 328 Q HA 0.520 4.874 4.340 0.023 0.000 0.255 328 Q C -1.532 174.311 176.000 -0.262 0.000 0.980 328 Q CA 0.100 55.787 55.803 -0.193 0.000 0.882 328 Q CB 0.846 29.419 28.738 -0.274 0.000 1.249 328 Q HN 0.893 nan 8.270 nan 0.000 0.438 329 L N 2.204 123.250 121.223 -0.296 0.000 2.341 329 L HA 0.557 4.911 4.340 0.023 0.000 0.267 329 L C -0.719 175.960 176.870 -0.318 0.000 1.009 329 L CA -1.092 53.622 54.840 -0.210 0.000 0.819 329 L CB 1.466 43.522 42.059 -0.006 0.000 1.323 329 L HN 0.628 nan 8.230 nan 0.000 0.425 330 Y N 0.000 120.343 120.300 0.072 0.000 2.660 330 Y HA 0.000 4.564 4.550 0.023 0.000 0.201 330 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 330 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 330 Y HN 0.000 nan 8.280 nan 0.000 0.758