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 2v7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSLSPGERAT LScRASQXXS VSSXXXXXNY LAWYQQKPGQ DATA SEQUENCE APRLLIYDXX XXXXXXSSSR ATGVPARFSG SGSGXXTDFT LTISSLEPED DATA SEQUENCE FAVYYcHQYS DXXXXXXXXX XXXXXXXXXX XXXXISPTFG QGTKVEIKRT DATA SEQUENCE VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK VDNALQSGNS DATA SEQUENCE QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ GLSSPVTKSF DATA SEQUENCE NRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 1.565 122.140 120.570 0.008 0.000 2.359 2 I HA 0.263 4.433 4.170 -0.001 0.000 0.284 2 I C 0.015 176.141 176.117 0.014 0.000 1.018 2 I CA -0.844 60.459 61.300 0.005 0.000 1.173 2 I CB 1.540 39.530 38.000 -0.016 0.000 1.326 2 I HN -0.027 nan 8.210 nan 0.000 0.462 3 V N 7.492 127.422 119.914 0.027 0.000 2.488 3 V HA 0.271 4.391 4.120 -0.001 0.000 0.277 3 V C 0.303 176.423 176.094 0.044 0.000 1.046 3 V CA -0.298 62.026 62.300 0.040 0.000 0.986 3 V CB 1.338 33.187 31.823 0.043 0.000 0.989 3 V HN 0.481 nan 8.190 nan 0.000 0.475 4 L N 4.807 126.062 121.223 0.053 0.000 2.287 4 L HA 0.519 4.858 4.340 -0.001 0.000 0.287 4 L C 0.019 176.939 176.870 0.082 0.000 1.022 4 L CA -0.145 54.727 54.840 0.054 0.000 0.814 4 L CB 1.763 43.841 42.059 0.032 0.000 1.217 4 L HN 0.594 nan 8.230 nan 0.000 0.420 5 T N 2.844 117.450 114.554 0.087 0.000 2.791 5 T HA 0.354 4.703 4.350 -0.001 0.000 0.288 5 T C -0.359 174.413 174.700 0.120 0.000 0.999 5 T CA -0.562 61.596 62.100 0.098 0.000 0.952 5 T CB 1.408 70.326 68.868 0.085 0.000 0.938 5 T HN 0.469 nan 8.240 nan 0.000 0.444 6 Q N 1.678 121.557 119.800 0.132 0.000 2.256 6 Q HA 0.677 5.017 4.340 -0.001 0.000 0.257 6 Q C -0.584 175.499 176.000 0.139 0.000 0.936 6 Q CA -0.623 55.280 55.803 0.165 0.000 0.903 6 Q CB 1.784 30.636 28.738 0.189 0.000 1.263 6 Q HN 0.489 nan 8.270 nan 0.000 0.440 7 S N 2.380 118.168 115.700 0.147 0.000 2.536 7 S HA 0.608 5.078 4.470 -0.001 0.000 0.287 7 S C -2.447 172.215 174.600 0.102 0.000 1.101 7 S CA -1.174 57.092 58.200 0.109 0.000 0.950 7 S CB 1.675 64.929 63.200 0.091 0.000 1.056 7 S HN 0.450 nan 8.310 nan 0.000 0.481 8 P HA 0.347 nan 4.420 nan 0.000 0.282 8 P C 0.445 177.792 177.300 0.078 0.000 1.287 8 P CA -0.362 62.779 63.100 0.070 0.000 0.792 8 P CB 0.551 32.284 31.700 0.056 0.000 1.163 9 A N 0.328 123.189 122.820 0.068 0.000 1.865 9 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 9 A C 0.987 178.614 177.584 0.072 0.000 1.191 9 A CA 1.787 53.864 52.037 0.066 0.000 0.623 9 A CB -1.385 17.647 19.000 0.052 0.000 0.826 9 A HN 0.626 nan 8.150 nan 0.000 0.444 10 T N -0.621 113.975 114.554 0.070 0.000 2.886 10 T HA 0.592 4.942 4.350 -0.001 0.000 0.292 10 T C -0.975 173.780 174.700 0.093 0.000 1.012 10 T CA -0.335 61.819 62.100 0.089 0.000 0.982 10 T CB 1.560 70.477 68.868 0.083 0.000 1.018 10 T HN 0.181 nan 8.240 nan 0.000 0.451 11 L N 2.474 123.766 121.223 0.114 0.000 2.313 11 L HA 0.530 4.869 4.340 -0.001 0.000 0.283 11 L C -0.055 176.913 176.870 0.164 0.000 1.013 11 L CA -0.477 54.426 54.840 0.106 0.000 0.816 11 L CB 1.639 43.737 42.059 0.066 0.000 1.236 11 L HN 0.591 nan 8.230 nan 0.000 0.419 12 S N 5.356 121.155 115.700 0.165 0.000 2.438 12 S HA 0.753 5.222 4.470 -0.001 0.000 0.316 12 S C -0.474 174.247 174.600 0.201 0.000 1.084 12 S CA -0.485 57.853 58.200 0.230 0.000 1.107 12 S CB 0.681 64.040 63.200 0.263 0.000 0.981 12 S HN 0.346 nan 8.310 nan 0.000 0.466 13 L N 1.581 122.957 121.223 0.255 0.000 2.415 13 L HA 0.566 4.905 4.340 -0.001 0.000 0.256 13 L C -0.286 176.749 176.870 0.276 0.000 1.010 13 L CA -0.768 54.203 54.840 0.218 0.000 0.826 13 L CB 2.376 44.533 42.059 0.165 0.000 1.405 13 L HN 0.448 nan 8.230 nan 0.000 0.410 14 S N 0.593 116.402 115.700 0.181 0.000 2.617 14 S HA 0.517 4.987 4.470 -0.001 0.000 0.283 14 S C -2.563 172.193 174.600 0.261 0.000 1.189 14 S CA -1.259 57.035 58.200 0.156 0.000 1.036 14 S CB 1.237 64.469 63.200 0.053 0.000 1.014 14 S HN 0.306 nan 8.310 nan 0.000 0.522 15 P HA 0.164 nan 4.420 nan 0.000 0.265 15 P C 0.982 178.343 177.300 0.102 0.000 1.187 15 P CA 1.120 64.375 63.100 0.258 0.000 0.766 15 P CB 0.105 31.923 31.700 0.196 0.000 0.820 16 G N 1.036 109.862 108.800 0.043 0.000 2.195 16 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.246 16 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.246 16 G C 0.003 174.893 174.900 -0.018 0.000 0.984 16 G CA -0.211 44.889 45.100 0.001 0.000 0.633 16 G HN 0.566 nan 8.290 nan 0.000 0.525 17 E N -0.069 120.126 120.200 -0.009 0.000 2.250 17 E HA 0.547 4.897 4.350 -0.001 0.000 0.269 17 E C 0.340 176.897 176.600 -0.073 0.000 1.018 17 E CA -0.984 55.401 56.400 -0.024 0.000 0.873 17 E CB 1.363 31.068 29.700 0.008 0.000 1.134 17 E HN 0.303 nan 8.360 nan 0.000 0.403 18 R N 0.632 121.086 120.500 -0.077 0.000 2.490 18 R HA 0.384 4.723 4.340 -0.001 0.000 0.280 18 R C -1.198 175.031 176.300 -0.120 0.000 1.077 18 R CA 0.010 56.042 56.100 -0.112 0.000 1.065 18 R CB 0.659 30.903 30.300 -0.093 0.000 1.003 18 R HN 0.514 nan 8.270 nan 0.000 0.470 19 A N 3.060 125.774 122.820 -0.175 0.000 2.318 19 A HA 0.472 4.791 4.320 -0.001 0.000 0.317 19 A C -1.028 176.440 177.584 -0.193 0.000 1.159 19 A CA -0.591 51.337 52.037 -0.183 0.000 0.799 19 A CB 1.733 20.579 19.000 -0.256 0.000 1.194 19 A HN 0.710 nan 8.150 nan 0.000 0.479 20 T N 3.317 117.785 114.554 -0.143 0.000 2.833 20 T HA 0.529 4.879 4.350 -0.001 0.000 0.297 20 T C -0.846 173.788 174.700 -0.109 0.000 1.015 20 T CA -0.101 61.919 62.100 -0.133 0.000 0.963 20 T CB 0.330 69.149 68.868 -0.082 0.000 0.955 20 T HN 0.377 nan 8.240 nan 0.000 0.449 21 L N 2.554 123.682 121.223 -0.158 0.000 2.329 21 L HA 0.627 4.966 4.340 -0.001 0.000 0.279 21 L C 0.345 177.245 176.870 0.050 0.000 1.014 21 L CA -0.215 54.577 54.840 -0.080 0.000 0.814 21 L CB 2.052 44.002 42.059 -0.182 0.000 1.257 21 L HN 0.524 nan 8.230 nan 0.000 0.424 22 S N 0.842 116.653 115.700 0.185 0.000 2.509 22 S HA 0.601 5.070 4.470 -0.001 0.000 0.297 22 S C -1.106 173.739 174.600 0.409 0.000 1.118 22 S CA -0.532 57.835 58.200 0.278 0.000 1.074 22 S CB 1.521 64.821 63.200 0.166 0.000 1.038 22 S HN 0.694 nan 8.310 nan 0.000 0.498 23 c N 5.006 123.877 118.600 0.452 0.000 2.383 23 c HA 0.694 5.264 4.570 -0.001 0.000 0.330 23 c C -0.430 173.831 174.090 0.283 0.000 1.168 23 c CA -0.652 55.854 56.329 0.295 0.000 1.374 23 c CB -0.181 42.356 42.510 0.045 0.000 2.014 23 c HN 1.012 nan 8.230 nan 0.000 0.439 24 R N 4.855 125.473 120.500 0.196 0.000 2.637 24 R HA 0.836 5.176 4.340 -0.001 0.000 0.291 24 R C -0.834 175.551 176.300 0.143 0.000 0.963 24 R CA -0.173 56.037 56.100 0.184 0.000 0.901 24 R CB 1.799 32.173 30.300 0.124 0.000 1.160 24 R HN 0.789 nan 8.270 nan 0.000 0.457 25 A N 1.669 124.583 122.820 0.156 0.000 2.306 25 A HA 0.339 4.659 4.320 -0.001 0.000 0.330 25 A C 0.878 178.506 177.584 0.073 0.000 1.146 25 A CA -0.380 51.719 52.037 0.104 0.000 0.827 25 A CB 1.416 20.491 19.000 0.125 0.000 1.178 25 A HN 0.952 nan 8.150 nan 0.000 0.490 26 S N 0.540 116.270 115.700 0.050 0.000 2.453 26 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 26 S C 0.662 175.281 174.600 0.032 0.000 1.005 26 S CA 1.111 59.334 58.200 0.038 0.000 0.949 26 S CB -0.406 62.813 63.200 0.031 0.000 0.774 26 S HN 0.834 nan 8.310 nan 0.000 0.510 31 V N 4.140 124.107 119.914 0.089 0.000 2.372 31 V HA 0.366 4.485 4.120 -0.001 0.000 0.261 31 V C 0.965 177.053 176.094 -0.011 0.000 1.055 31 V CA -0.276 62.031 62.300 0.012 0.000 0.930 31 V CB 0.846 32.648 31.823 -0.036 0.000 1.031 31 V HN 0.862 nan 8.190 nan 0.000 0.479 32 S N 4.893 120.548 115.700 -0.075 0.000 2.552 32 S HA 0.253 4.723 4.470 -0.001 0.000 0.289 32 S C 0.615 175.100 174.600 -0.191 0.000 1.304 32 S CA 0.610 58.740 58.200 -0.116 0.000 1.063 32 S CB -0.094 63.023 63.200 -0.140 0.000 0.848 32 S HN 1.112 nan 8.310 nan 0.000 0.499 40 Y N 1.546 121.620 120.300 -0.377 0.000 2.619 40 Y HA 0.284 4.834 4.550 -0.001 0.000 0.339 40 Y C 0.195 175.357 175.900 -1.231 0.000 1.224 40 Y CA -0.113 57.453 58.100 -0.890 0.000 1.946 40 Y CB -0.458 37.455 38.460 -0.912 0.000 1.957 40 Y HN 0.198 nan 8.280 nan 0.000 0.421 41 L N 1.452 122.307 121.223 -0.613 0.000 2.409 41 L HA 0.851 5.191 4.340 -0.001 0.000 0.272 41 L C -0.803 175.954 176.870 -0.187 0.000 0.980 41 L CA -0.410 54.101 54.840 -0.548 0.000 0.826 41 L CB 1.416 42.928 42.059 -0.912 0.000 1.268 41 L HN 0.268 nan 8.230 nan 0.000 0.407 42 A N 3.448 126.191 122.820 -0.128 0.000 2.350 42 A HA 0.864 5.184 4.320 -0.001 0.000 0.318 42 A C -2.085 175.311 177.584 -0.314 0.000 1.132 42 A CA -0.475 51.517 52.037 -0.075 0.000 0.811 42 A CB 0.941 19.945 19.000 0.007 0.000 1.313 42 A HN 0.717 nan 8.150 nan 0.000 0.454 43 W N -0.390 120.776 121.300 -0.223 0.000 2.785 43 W HA 0.654 5.314 4.660 -0.001 0.000 0.333 43 W C -1.380 174.913 176.519 -0.376 0.000 1.062 43 W CA 0.026 57.307 57.345 -0.108 0.000 1.233 43 W CB 1.513 30.994 29.460 0.034 0.000 1.413 43 W HN 0.599 nan 8.180 nan 0.000 0.489 44 Y N 1.024 121.611 120.300 0.478 0.000 2.485 44 Y HA 0.411 4.960 4.550 -0.001 0.000 0.345 44 Y C 0.029 176.081 175.900 0.254 0.000 0.998 44 Y CA -1.404 56.883 58.100 0.312 0.000 1.059 44 Y CB 2.030 40.652 38.460 0.269 0.000 1.234 44 Y HN 0.314 nan 8.280 nan 0.000 0.461 45 Q N 2.410 122.326 119.800 0.193 0.000 2.274 45 Q HA 0.429 4.769 4.340 -0.001 0.000 0.260 45 Q C -1.491 174.477 176.000 -0.055 0.000 0.974 45 Q CA -0.799 54.900 55.803 -0.174 0.000 0.876 45 Q CB 1.823 30.393 28.738 -0.279 0.000 1.297 45 Q HN 0.808 nan 8.270 nan 0.000 0.446 46 Q N 2.912 122.646 119.800 -0.110 0.000 2.285 46 Q HA 0.377 4.717 4.340 -0.001 0.000 0.269 46 Q C -1.661 174.324 176.000 -0.026 0.000 1.030 46 Q CA -0.562 55.245 55.803 0.007 0.000 0.788 46 Q CB 1.831 30.660 28.738 0.153 0.000 1.266 46 Q HN 0.532 nan 8.270 nan 0.000 0.438 47 K N 3.360 123.755 120.400 -0.009 0.000 2.118 47 K HA 0.507 4.827 4.320 -0.001 0.000 0.254 47 K C -2.549 174.064 176.600 0.022 0.000 0.961 47 K CA -2.016 54.278 56.287 0.011 0.000 0.876 47 K CB 1.288 33.797 32.500 0.016 0.000 1.077 47 K HN 0.365 nan 8.250 nan 0.000 0.440 48 P HA -0.085 nan 4.420 nan 0.000 0.263 48 P C 0.434 177.745 177.300 0.017 0.000 1.175 48 P CA 1.049 64.168 63.100 0.031 0.000 0.761 48 P CB 0.412 32.135 31.700 0.038 0.000 0.794 49 G N 1.619 110.425 108.800 0.010 0.000 2.196 49 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.268 49 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.268 49 G C 0.063 174.958 174.900 -0.008 0.000 0.975 49 G CA 0.145 45.244 45.100 -0.001 0.000 0.648 49 G HN 0.583 nan 8.290 nan 0.000 0.538 50 Q N -0.442 119.354 119.800 -0.007 0.000 2.351 50 Q HA 0.754 5.094 4.340 -0.001 0.000 0.273 50 Q C 0.411 176.395 176.000 -0.027 0.000 1.077 50 Q CA -0.315 55.480 55.803 -0.013 0.000 0.843 50 Q CB 1.802 30.537 28.738 -0.004 0.000 1.367 50 Q HN 0.711 nan 8.270 nan 0.000 0.449 51 A N 1.933 124.733 122.820 -0.035 0.000 2.425 51 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 51 A C -2.181 175.378 177.584 -0.041 0.000 1.077 51 A CA -0.928 51.077 52.037 -0.055 0.000 0.781 51 A CB -0.532 18.437 19.000 -0.052 0.000 1.020 51 A HN 0.412 nan 8.150 nan 0.000 0.494 52 P HA 0.228 nan 4.420 nan 0.000 0.269 52 P C -0.459 176.871 177.300 0.050 0.000 1.215 52 P CA -0.099 62.990 63.100 -0.018 0.000 0.780 52 P CB 0.427 32.032 31.700 -0.157 0.000 0.898 53 R N 2.746 123.330 120.500 0.139 0.000 2.513 53 R HA 0.405 4.745 4.340 -0.001 0.000 0.301 53 R C -1.104 175.335 176.300 0.231 0.000 0.968 53 R CA -1.013 55.167 56.100 0.134 0.000 0.872 53 R CB 0.863 31.186 30.300 0.038 0.000 1.177 53 R HN 0.346 nan 8.270 nan 0.000 0.444 54 L N 4.851 126.204 121.223 0.216 0.000 2.453 54 L HA 0.112 4.452 4.340 -0.001 0.000 0.272 54 L C 0.053 176.905 176.870 -0.030 0.000 1.182 54 L CA 0.647 55.532 54.840 0.075 0.000 0.858 54 L CB 0.722 42.813 42.059 0.053 0.000 1.120 54 L HN 0.879 nan 8.230 nan 0.000 0.474 55 L N 4.626 125.799 121.223 -0.083 0.000 2.519 55 L HA 0.330 4.669 4.340 -0.001 0.000 0.194 55 L C -0.169 176.713 176.870 0.021 0.000 1.072 55 L CA -0.063 54.724 54.840 -0.087 0.000 0.845 55 L CB 0.128 42.110 42.059 -0.128 0.000 1.138 55 L HN 0.407 nan 8.230 nan 0.000 0.487 56 I N -0.298 120.323 120.570 0.085 0.000 2.647 56 I HA 0.337 4.507 4.170 -0.001 0.000 0.295 56 I C -1.138 175.091 176.117 0.187 0.000 1.078 56 I CA -0.686 60.702 61.300 0.146 0.000 1.048 56 I CB 1.816 39.959 38.000 0.238 0.000 1.239 56 I HN 0.041 nan 8.210 nan 0.000 0.421 57 Y N 2.170 122.495 120.300 0.041 0.000 2.609 57 Y HA 0.716 5.266 4.550 -0.001 0.000 0.342 57 Y C -0.461 175.491 175.900 0.088 0.000 1.058 57 Y CA -1.194 56.926 58.100 0.033 0.000 1.055 57 Y CB 0.744 39.173 38.460 -0.052 0.000 1.292 57 Y HN 0.636 nan 8.280 nan 0.000 0.476 68 S N 0.463 116.191 115.700 0.047 0.000 2.904 68 S HA 0.441 4.911 4.470 -0.001 0.000 0.260 68 S C -0.220 174.326 174.600 -0.090 0.000 1.000 68 S CA -0.122 58.089 58.200 0.018 0.000 1.274 68 S CB 0.669 63.890 63.200 0.034 0.000 1.196 68 S HN 0.248 nan 8.310 nan 0.000 0.678 69 S N 2.343 117.880 115.700 -0.273 0.000 2.513 69 S HA 0.481 4.951 4.470 -0.001 0.000 0.276 69 S C -0.063 174.377 174.600 -0.266 0.000 1.254 69 S CA -0.585 57.370 58.200 -0.408 0.000 1.053 69 S CB 1.103 63.740 63.200 -0.937 0.000 0.958 69 S HN 0.467 nan 8.310 nan 0.000 0.491 70 R N 1.906 122.360 120.500 -0.077 0.000 2.389 70 R HA 0.460 4.800 4.340 -0.001 0.000 0.295 70 R C 0.335 176.717 176.300 0.137 0.000 1.075 70 R CA -0.231 55.891 56.100 0.037 0.000 1.005 70 R CB 0.323 30.654 30.300 0.052 0.000 0.987 70 R HN 0.776 nan 8.270 nan 0.000 0.452 71 A N 3.104 126.032 122.820 0.180 0.000 2.406 71 A HA 0.119 4.439 4.320 -0.001 0.000 0.243 71 A C -0.071 177.574 177.584 0.103 0.000 1.082 71 A CA -0.080 52.069 52.037 0.187 0.000 0.786 71 A CB 0.319 19.381 19.000 0.104 0.000 1.029 71 A HN 0.763 nan 8.150 nan 0.000 0.495 72 T N 0.962 115.564 114.554 0.079 0.000 2.928 72 T HA 0.403 4.753 4.350 -0.001 0.000 0.305 72 T C 1.508 176.231 174.700 0.038 0.000 1.035 72 T CA 1.573 63.705 62.100 0.054 0.000 1.145 72 T CB 0.332 69.222 68.868 0.036 0.000 0.963 72 T HN 2.030 nan 8.240 nan 0.000 0.545 73 G N 2.381 111.205 108.800 0.041 0.000 2.175 73 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.265 73 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.265 73 G C 0.285 175.210 174.900 0.041 0.000 0.979 73 G CA 0.139 45.261 45.100 0.037 0.000 0.663 73 G HN 0.759 nan 8.290 nan 0.000 0.533 74 V N 1.961 121.899 119.914 0.041 0.000 2.530 74 V HA 0.370 4.490 4.120 -0.001 0.000 0.282 74 V C -1.167 175.003 176.094 0.127 0.000 1.048 74 V CA -1.263 61.059 62.300 0.036 0.000 0.997 74 V CB 1.289 33.099 31.823 -0.022 0.000 0.987 74 V HN 0.134 nan 8.190 nan 0.000 0.477 75 P HA 0.069 nan 4.420 nan 0.000 0.266 75 P C 0.528 177.974 177.300 0.243 0.000 1.195 75 P CA 0.050 63.296 63.100 0.244 0.000 0.768 75 P CB 0.649 32.533 31.700 0.307 0.000 0.838 76 A N 4.258 127.146 122.820 0.112 0.000 2.125 76 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 76 A C 1.871 179.464 177.584 0.015 0.000 1.156 76 A CA 1.208 53.285 52.037 0.065 0.000 0.671 76 A CB -0.844 18.173 19.000 0.027 0.000 0.794 76 A HN 0.677 nan 8.150 nan 0.000 0.459 77 R N -1.697 118.772 120.500 -0.051 0.000 2.280 77 R HA 0.042 4.381 4.340 -0.001 0.000 0.207 77 R C -0.587 175.509 176.300 -0.340 0.000 1.043 77 R CA 0.292 56.257 56.100 -0.225 0.000 1.006 77 R CB -0.455 29.648 30.300 -0.327 0.000 0.885 77 R HN 0.351 nan 8.270 nan 0.000 0.467 78 F N 2.360 122.271 119.950 -0.066 0.000 2.424 78 F HA 0.259 4.786 4.527 -0.001 0.000 0.356 78 F C 0.411 176.153 175.800 -0.096 0.000 1.110 78 F CA -0.333 57.611 58.000 -0.094 0.000 1.161 78 F CB 1.470 40.440 39.000 -0.050 0.000 1.115 78 F HN 0.062 nan 8.300 nan 0.000 0.507 79 S N 1.697 117.401 115.700 0.007 0.000 2.546 79 S HA 0.903 5.373 4.470 -0.001 0.000 0.274 79 S C -0.633 173.920 174.600 -0.079 0.000 1.121 79 S CA -0.875 57.314 58.200 -0.019 0.000 0.887 79 S CB 1.759 64.939 63.200 -0.035 0.000 1.094 79 S HN 0.855 nan 8.310 nan 0.000 0.474 80 G N 0.651 109.434 108.800 -0.028 0.000 2.452 80 G HA2 0.718 4.677 3.960 -0.001 0.000 0.324 80 G HA3 0.718 4.677 3.960 -0.001 0.000 0.324 80 G C -0.540 174.410 174.900 0.083 0.000 1.214 80 G CA -0.490 44.615 45.100 0.008 0.000 0.947 80 G HN 1.485 nan 8.290 nan 0.000 0.478 81 S N -0.325 115.458 115.700 0.138 0.000 2.705 81 S HA 0.956 5.426 4.470 -0.001 0.000 0.280 81 S C 0.088 174.796 174.600 0.180 0.000 1.174 81 S CA -0.049 58.224 58.200 0.122 0.000 0.823 81 S CB 1.538 64.761 63.200 0.039 0.000 1.162 81 S HN 2.604 nan 8.310 nan 0.000 0.487 82 G N -0.110 108.717 108.800 0.046 0.000 2.603 82 G HA2 0.431 4.391 3.960 -0.001 0.000 0.686 82 G HA3 0.431 4.391 3.960 -0.001 0.000 0.686 82 G C -0.433 174.297 174.900 -0.283 0.000 1.286 82 G CA 0.112 45.118 45.100 -0.157 0.000 0.871 82 G HN 2.413 nan 8.290 nan 0.000 0.568 83 S N -1.189 114.094 115.700 -0.694 0.000 2.615 83 S HA 0.991 5.460 4.470 -0.001 0.000 0.268 83 S C 0.812 175.064 174.600 -0.580 0.000 1.146 83 S CA 0.612 58.529 58.200 -0.472 0.000 0.818 83 S CB 1.176 64.290 63.200 -0.143 0.000 1.111 83 S HN 3.293 nan 8.310 nan 0.000 0.465 88 D N 0.534 120.726 120.400 -0.346 0.000 2.471 88 D HA 0.678 5.317 4.640 -0.001 0.000 0.245 88 D C -1.351 174.687 176.300 -0.436 0.000 1.116 88 D CA -0.276 53.595 54.000 -0.215 0.000 0.853 88 D CB 0.813 41.531 40.800 -0.138 0.000 1.123 88 D HN 0.223 nan 8.370 nan 0.000 0.540 89 F N 0.996 121.027 119.950 0.135 0.000 2.563 89 F HA 0.600 5.127 4.527 -0.001 0.000 0.316 89 F C 0.443 176.443 175.800 0.333 0.000 1.076 89 F CA -0.837 57.298 58.000 0.225 0.000 0.921 89 F CB 2.433 41.580 39.000 0.244 0.000 1.209 89 F HN 0.056 nan 8.300 nan 0.000 0.462 90 T N 1.597 116.416 114.554 0.441 0.000 2.933 90 T HA 0.658 5.008 4.350 -0.001 0.000 0.305 90 T C -1.939 172.694 174.700 -0.111 0.000 1.092 90 T CA -0.696 61.532 62.100 0.213 0.000 1.008 90 T CB 1.510 70.417 68.868 0.065 0.000 1.102 90 T HN 0.601 nan 8.240 nan 0.000 0.469 91 L N 3.366 124.191 121.223 -0.664 0.000 2.282 91 L HA 0.731 5.070 4.340 -0.001 0.000 0.288 91 L C -0.242 176.322 176.870 -0.511 0.000 1.033 91 L CA 0.209 54.471 54.840 -0.964 0.000 0.807 91 L CB 1.622 42.604 42.059 -1.796 0.000 1.209 91 L HN 0.892 nan 8.230 nan 0.000 0.423 92 T N 6.498 120.843 114.554 -0.349 0.000 2.797 92 T HA 0.584 4.934 4.350 -0.001 0.000 0.279 92 T C -0.159 174.366 174.700 -0.292 0.000 0.991 92 T CA -0.100 61.840 62.100 -0.266 0.000 0.979 92 T CB 0.825 69.585 68.868 -0.181 0.000 0.943 92 T HN 0.431 nan 8.240 nan 0.000 0.444 93 I N 2.931 123.292 120.570 -0.348 0.000 2.371 93 I HA 0.180 4.350 4.170 -0.001 0.000 0.282 93 I C 1.589 177.494 176.117 -0.354 0.000 1.031 93 I CA -0.616 60.397 61.300 -0.478 0.000 1.180 93 I CB 1.455 39.100 38.000 -0.591 0.000 1.336 93 I HN 0.738 nan 8.210 nan 0.000 0.467 94 S N 2.855 118.373 115.700 -0.303 0.000 2.400 94 S HA -0.117 4.352 4.470 -0.001 0.000 0.232 94 S C 0.917 175.407 174.600 -0.185 0.000 1.025 94 S CA 0.683 58.762 58.200 -0.202 0.000 0.993 94 S CB -0.031 63.074 63.200 -0.159 0.000 0.808 94 S HN 0.609 nan 8.310 nan 0.000 0.478 95 S N -0.046 115.519 115.700 -0.225 0.000 2.649 95 S HA 0.515 4.985 4.470 -0.001 0.000 0.274 95 S C -0.927 173.541 174.600 -0.220 0.000 1.176 95 S CA -0.874 57.222 58.200 -0.174 0.000 0.988 95 S CB 0.643 63.773 63.200 -0.118 0.000 1.071 95 S HN 0.393 nan 8.310 nan 0.000 0.478 96 L N 4.632 125.728 121.223 -0.212 0.000 2.418 96 L HA 0.337 4.677 4.340 -0.001 0.000 0.274 96 L C 0.726 177.520 176.870 -0.126 0.000 1.135 96 L CA -0.154 54.521 54.840 -0.276 0.000 0.870 96 L CB 0.363 42.164 42.059 -0.430 0.000 1.154 96 L HN 0.604 nan 8.230 nan 0.000 0.462 97 E N 4.843 124.978 120.200 -0.108 0.000 2.318 97 E HA 0.163 4.513 4.350 -0.001 0.000 0.265 97 E C -1.618 175.058 176.600 0.126 0.000 1.069 97 E CA -1.907 54.502 56.400 0.016 0.000 0.893 97 E CB 0.780 30.492 29.700 0.020 0.000 1.076 97 E HN 0.299 nan 8.360 nan 0.000 0.414 98 P HA -0.188 nan 4.420 nan 0.000 0.216 98 P C 1.027 178.506 177.300 0.298 0.000 1.150 98 P CA 1.371 64.652 63.100 0.302 0.000 0.837 98 P CB 0.199 31.991 31.700 0.152 0.000 0.786 99 E N -0.679 119.630 120.200 0.183 0.000 2.478 99 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 99 E C 0.410 177.121 176.600 0.186 0.000 1.046 99 E CA 0.926 57.426 56.400 0.167 0.000 0.870 99 E CB -0.743 29.033 29.700 0.127 0.000 0.818 99 E HN 0.260 nan 8.360 nan 0.000 0.527 100 D N 0.390 120.878 120.400 0.146 0.000 2.349 100 D HA 0.061 4.701 4.640 -0.001 0.000 0.215 100 D C -0.321 176.022 176.300 0.072 0.000 1.016 100 D CA 0.107 54.182 54.000 0.126 0.000 0.870 100 D CB -0.250 40.513 40.800 -0.062 0.000 0.917 100 D HN 0.126 nan 8.370 nan 0.000 0.524 101 F N 1.194 121.250 119.950 0.176 0.000 2.502 101 F HA 0.419 4.946 4.527 -0.001 0.000 0.371 101 F C 0.924 176.813 175.800 0.147 0.000 1.083 101 F CA -0.184 57.919 58.000 0.171 0.000 1.174 101 F CB 0.528 39.590 39.000 0.103 0.000 1.096 101 F HN -0.168 nan 8.300 nan 0.000 0.545 102 A N 2.107 125.098 122.820 0.284 0.000 2.467 102 A HA 0.739 5.059 4.320 -0.001 0.000 0.301 102 A C -1.609 175.986 177.584 0.019 0.000 1.126 102 A CA -0.818 51.255 52.037 0.060 0.000 0.632 102 A CB 0.542 19.445 19.000 -0.162 0.000 1.331 102 A HN 0.266 nan 8.150 nan 0.000 0.482 103 V N 0.123 119.957 119.914 -0.134 0.000 2.617 103 V HA 0.581 4.700 4.120 -0.001 0.000 0.298 103 V C -1.184 174.699 176.094 -0.352 0.000 1.048 103 V CA -0.148 62.074 62.300 -0.130 0.000 0.964 103 V CB 1.126 32.862 31.823 -0.145 0.000 1.004 103 V HN 0.681 nan 8.190 nan 0.000 0.466 104 Y N 2.526 122.751 120.300 -0.124 0.000 2.391 104 Y HA 0.637 5.187 4.550 -0.001 0.000 0.341 104 Y C -0.644 175.246 175.900 -0.016 0.000 0.965 104 Y CA -0.647 57.490 58.100 0.062 0.000 1.067 104 Y CB 1.724 40.288 38.460 0.174 0.000 1.199 104 Y HN 0.512 nan 8.280 nan 0.000 0.450 105 Y N 1.722 122.314 120.300 0.487 0.000 2.446 105 Y HA 0.584 5.134 4.550 -0.001 0.000 0.338 105 Y C 0.355 176.486 175.900 0.385 0.000 1.055 105 Y CA -1.255 57.095 58.100 0.417 0.000 1.101 105 Y CB 1.327 40.000 38.460 0.355 0.000 1.221 105 Y HN 0.741 nan 8.280 nan 0.000 0.460 106 c N 0.511 119.244 118.600 0.222 0.000 2.345 106 c HA 0.859 5.429 4.570 -0.001 0.000 0.370 106 c C -0.633 173.513 174.090 0.093 0.000 1.209 106 c CA -0.688 55.457 56.329 -0.307 0.000 2.133 106 c CB 0.924 42.857 42.510 -0.961 0.000 2.293 106 c HN 0.986 nan 8.230 nan 0.000 0.544 107 H N 0.826 119.759 119.070 -0.227 0.000 3.128 107 H HA 0.501 5.057 4.556 -0.001 0.000 0.336 107 H C -1.089 174.084 175.328 -0.259 0.000 1.026 107 H CA -0.034 55.835 56.048 -0.298 0.000 1.376 107 H CB 0.885 30.532 29.762 -0.192 0.000 1.882 107 H HN 0.907 nan 8.280 nan 0.000 0.479 108 Q N 3.552 123.113 119.800 -0.398 0.000 2.241 108 Q HA 0.370 4.710 4.340 -0.001 0.000 0.254 108 Q C -1.229 174.500 176.000 -0.453 0.000 0.917 108 Q CA -0.705 54.807 55.803 -0.485 0.000 0.919 108 Q CB 1.257 29.798 28.738 -0.327 0.000 1.237 108 Q HN 0.688 nan 8.270 nan 0.000 0.434 109 Y N 0.213 120.249 120.300 -0.439 0.000 2.629 109 Y HA 0.462 5.012 4.550 -0.000 0.000 0.282 109 Y C 0.377 176.303 175.900 0.044 0.000 0.994 109 Y CA -0.390 57.568 58.100 -0.236 0.000 1.126 109 Y CB 0.015 38.288 38.460 -0.311 0.000 1.187 109 Y HN 0.695 nan 8.280 nan 0.000 0.600 110 S N -1.642 113.981 115.700 -0.127 0.000 2.524 110 S HA 0.162 4.631 4.470 -0.001 0.000 0.215 110 S C 0.122 174.694 174.600 -0.047 0.000 0.986 110 S CA 0.284 58.432 58.200 -0.086 0.000 0.911 110 S CB -0.083 63.014 63.200 -0.172 0.000 0.805 110 S HN 0.579 nan 8.310 nan 0.000 0.501 136 S N 3.939 119.655 115.700 0.027 0.000 2.062 136 S HA 0.465 4.935 4.470 -0.001 0.000 0.163 136 S C -2.456 172.162 174.600 0.030 0.000 1.612 136 S CA -0.891 57.326 58.200 0.029 0.000 1.251 136 S CB 0.521 63.734 63.200 0.021 0.000 1.174 136 S HN 0.145 nan 8.310 nan 0.000 0.428 137 P HA 0.055 nan 4.420 nan 0.000 0.261 137 P C 0.050 177.359 177.300 0.016 0.000 1.173 137 P CA 0.475 63.602 63.100 0.045 0.000 0.760 137 P CB 0.260 32.021 31.700 0.102 0.000 0.783 138 T N 0.035 114.568 114.554 -0.034 0.000 2.916 138 T HA 0.758 5.107 4.350 -0.001 0.000 0.292 138 T C -0.818 173.814 174.700 -0.114 0.000 1.064 138 T CA -0.667 61.432 62.100 -0.001 0.000 1.011 138 T CB 1.122 70.005 68.868 0.026 0.000 1.152 138 T HN 0.058 nan 8.240 nan 0.000 0.510 139 F N -0.129 119.867 119.950 0.077 0.000 2.551 139 F HA 0.675 5.201 4.527 -0.001 0.000 0.316 139 F C 1.063 176.919 175.800 0.093 0.000 1.089 139 F CA -0.693 57.357 58.000 0.084 0.000 0.915 139 F CB 2.091 41.090 39.000 -0.002 0.000 1.186 139 F HN 1.033 nan 8.300 nan 0.000 0.456 140 G N 0.720 109.713 108.800 0.321 0.000 2.634 140 G HA2 0.229 4.189 3.960 -0.001 0.000 0.255 140 G HA3 0.229 4.189 3.960 -0.001 0.000 0.255 140 G C 0.152 175.256 174.900 0.340 0.000 1.205 140 G CA -0.320 44.930 45.100 0.249 0.000 0.884 140 G HN 0.526 nan 8.290 nan 0.000 0.549 141 Q N -0.282 119.666 119.800 0.247 0.000 2.320 141 Q HA 0.268 4.608 4.340 -0.001 0.000 0.201 141 Q C 1.095 177.233 176.000 0.229 0.000 0.910 141 Q CA 0.609 56.568 55.803 0.261 0.000 0.946 141 Q CB 0.163 29.000 28.738 0.165 0.000 1.062 141 Q HN 1.210 nan 8.270 nan 0.000 0.503 142 G N 0.011 108.892 108.800 0.136 0.000 2.675 142 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 142 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 142 G C -0.755 174.133 174.900 -0.020 0.000 1.215 142 G CA -0.681 44.310 45.100 -0.182 0.000 0.777 142 G HN 0.025 nan 8.290 nan 0.000 0.638 143 T N 2.038 116.598 114.554 0.009 0.000 2.840 143 T HA 0.504 4.854 4.350 -0.001 0.000 0.287 143 T C 0.166 174.941 174.700 0.124 0.000 0.991 143 T CA -0.598 61.561 62.100 0.099 0.000 0.964 143 T CB 1.484 70.443 68.868 0.151 0.000 0.954 143 T HN 0.682 nan 8.240 nan 0.000 0.438 144 K N 3.662 124.129 120.400 0.112 0.000 2.276 144 K HA 0.430 4.750 4.320 -0.001 0.000 0.285 144 K C -0.768 175.956 176.600 0.207 0.000 1.062 144 K CA -0.442 55.938 56.287 0.154 0.000 0.918 144 K CB 0.616 33.194 32.500 0.129 0.000 1.055 144 K HN 0.329 nan 8.250 nan 0.000 0.477 145 V N 5.728 125.811 119.914 0.281 0.000 2.334 145 V HA 0.122 4.242 4.120 -0.001 0.000 0.267 145 V C -0.283 176.078 176.094 0.444 0.000 1.040 145 V CA -0.551 61.919 62.300 0.284 0.000 0.866 145 V CB 0.558 32.495 31.823 0.191 0.000 1.019 145 V HN 0.841 nan 8.190 nan 0.000 0.468 146 E N 4.641 125.102 120.200 0.435 0.000 2.221 146 E HA 0.686 5.036 4.350 -0.001 0.000 0.268 146 E C -0.725 176.064 176.600 0.315 0.000 0.933 146 E CA -1.002 55.642 56.400 0.407 0.000 0.809 146 E CB 1.786 31.691 29.700 0.342 0.000 1.190 146 E HN 0.457 nan 8.360 nan 0.000 0.406 147 I N 2.217 122.670 120.570 -0.194 0.000 2.662 147 I HA 0.004 4.173 4.170 -0.001 0.000 0.285 147 I C 0.700 176.704 176.117 -0.187 0.000 1.161 147 I CA 0.093 61.088 61.300 -0.507 0.000 1.415 147 I CB 0.236 37.755 38.000 -0.801 0.000 1.385 147 I HN 0.520 nan 8.210 nan 0.000 0.552 148 K N 6.769 127.127 120.400 -0.069 0.000 2.382 148 K HA 0.277 4.597 4.320 -0.001 0.000 0.275 148 K C -0.134 176.256 176.600 -0.350 0.000 1.009 148 K CA -0.066 56.177 56.287 -0.072 0.000 0.970 148 K CB 0.600 33.135 32.500 0.058 0.000 0.934 148 K HN 0.528 nan 8.250 nan 0.000 0.479 149 R N 1.568 121.707 120.500 -0.602 0.000 2.781 149 R HA 0.258 4.597 4.340 -0.001 0.000 0.269 149 R C -1.088 175.073 176.300 -0.232 0.000 1.025 149 R CA -0.617 55.137 56.100 -0.577 0.000 0.914 149 R CB 1.700 31.403 30.300 -0.995 0.000 1.236 149 R HN 0.757 nan 8.270 nan 0.000 0.465 150 T N 1.301 115.796 114.554 -0.097 0.000 2.930 150 T HA 0.085 4.435 4.350 -0.001 0.000 0.306 150 T C 0.273 175.084 174.700 0.186 0.000 1.045 150 T CA -0.261 61.867 62.100 0.047 0.000 1.134 150 T CB 0.649 69.536 68.868 0.032 0.000 0.961 150 T HN 0.248 nan 8.240 nan 0.000 0.545 151 V N 2.406 122.461 119.914 0.236 0.000 2.694 151 V HA 0.332 4.451 4.120 -0.001 0.000 0.306 151 V C 0.594 176.838 176.094 0.250 0.000 1.054 151 V CA 0.065 62.540 62.300 0.292 0.000 1.161 151 V CB 0.165 32.099 31.823 0.184 0.000 0.916 151 V HN 1.069 nan 8.190 nan 0.000 0.490 152 A N 4.989 128.007 122.820 0.329 0.000 2.411 152 A HA 0.795 5.114 4.320 -0.001 0.000 0.285 152 A C 0.058 177.797 177.584 0.258 0.000 1.129 152 A CA -0.127 52.057 52.037 0.245 0.000 0.736 152 A CB 0.998 20.122 19.000 0.207 0.000 1.186 152 A HN 1.325 nan 8.150 nan 0.000 0.445 153 A N 4.428 127.352 122.820 0.174 0.000 2.445 153 A HA 0.633 4.952 4.320 -0.001 0.000 0.242 153 A C -2.106 175.477 177.584 -0.002 0.000 1.075 153 A CA -0.911 51.173 52.037 0.078 0.000 0.777 153 A CB -0.355 18.686 19.000 0.069 0.000 1.013 153 A HN 0.596 nan 8.150 nan 0.000 0.493 154 P HA 0.199 nan 4.420 nan 0.000 0.277 154 P C -0.644 176.637 177.300 -0.033 0.000 1.240 154 P CA -0.256 62.823 63.100 -0.034 0.000 0.798 154 P CB 0.864 32.400 31.700 -0.273 0.000 0.979 155 S N 0.781 116.512 115.700 0.053 0.000 2.499 155 S HA 0.325 4.795 4.470 -0.001 0.000 0.275 155 S C 0.292 174.836 174.600 -0.093 0.000 1.257 155 S CA -0.664 57.526 58.200 -0.016 0.000 1.050 155 S CB 0.302 63.615 63.200 0.188 0.000 0.937 155 S HN 0.233 nan 8.310 nan 0.000 0.490 156 V N 4.067 123.747 119.914 -0.390 0.000 2.483 156 V HA 0.586 4.706 4.120 -0.001 0.000 0.295 156 V C -0.790 174.842 176.094 -0.770 0.000 1.035 156 V CA -0.608 61.474 62.300 -0.363 0.000 0.896 156 V CB 0.649 32.305 31.823 -0.278 0.000 0.986 156 V HN 0.808 nan 8.190 nan 0.000 0.447 157 F N 4.219 124.082 119.950 -0.145 0.000 2.556 157 F HA 0.655 5.181 4.527 -0.000 0.000 0.314 157 F C -0.246 175.313 175.800 -0.402 0.000 1.106 157 F CA -0.564 57.261 58.000 -0.292 0.000 0.911 157 F CB 1.978 40.766 39.000 -0.355 0.000 1.190 157 F HN 0.308 nan 8.300 nan 0.000 0.448 158 I N 3.268 123.674 120.570 -0.274 0.000 2.465 158 I HA 0.545 4.714 4.170 -0.001 0.000 0.291 158 I C -1.704 174.230 176.117 -0.305 0.000 1.014 158 I CA -0.704 60.516 61.300 -0.133 0.000 1.093 158 I CB 1.264 39.368 38.000 0.173 0.000 1.267 158 I HN 0.454 nan 8.210 nan 0.000 0.431 159 F N 8.283 128.329 119.950 0.159 0.000 2.449 159 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 159 F C -2.076 173.617 175.800 -0.178 0.000 1.127 159 F CA -2.255 55.729 58.000 -0.028 0.000 0.975 159 F CB 1.135 40.133 39.000 -0.003 0.000 1.146 159 F HN 0.275 nan 8.300 nan 0.000 0.444 160 P HA 0.128 nan 4.420 nan 0.000 0.273 160 P C -2.574 174.575 177.300 -0.251 0.000 1.250 160 P CA -1.287 61.434 63.100 -0.630 0.000 0.793 160 P CB -0.043 31.044 31.700 -1.022 0.000 1.011 161 P HA -0.004 nan 4.420 nan 0.000 0.269 161 P C 0.129 177.306 177.300 -0.205 0.000 1.215 161 P CA 0.189 63.115 63.100 -0.289 0.000 0.780 161 P CB 0.241 31.631 31.700 -0.516 0.000 0.898 162 S N 0.477 116.087 115.700 -0.150 0.000 2.592 162 S HA 0.106 4.576 4.470 -0.001 0.000 0.271 162 S C 0.911 175.461 174.600 -0.084 0.000 1.326 162 S CA -0.411 57.728 58.200 -0.101 0.000 1.024 162 S CB 0.394 63.543 63.200 -0.086 0.000 0.921 162 S HN 0.344 nan 8.310 nan 0.000 0.527 163 D N 0.855 121.228 120.400 -0.045 0.000 2.178 163 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 163 D C 1.689 177.972 176.300 -0.027 0.000 0.980 163 D CA 1.313 55.301 54.000 -0.020 0.000 0.842 163 D CB -0.204 40.596 40.800 -0.000 0.000 0.948 163 D HN 0.863 nan 8.370 nan 0.000 0.472 164 E N 0.618 120.796 120.200 -0.036 0.000 2.051 164 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 164 E C 2.021 178.596 176.600 -0.042 0.000 0.991 164 E CA 0.856 57.236 56.400 -0.034 0.000 0.799 164 E CB 0.065 29.743 29.700 -0.036 0.000 0.748 164 E HN 0.261 nan 8.360 nan 0.000 0.449 165 Q N 0.403 120.166 119.800 -0.061 0.000 2.050 165 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 165 Q C 2.449 178.411 176.000 -0.064 0.000 0.980 165 Q CA 1.312 57.073 55.803 -0.069 0.000 0.840 165 Q CB -0.109 28.570 28.738 -0.098 0.000 0.898 165 Q HN 0.343 nan 8.270 nan 0.000 0.424 166 L N 0.613 121.794 121.223 -0.070 0.000 2.081 166 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 166 L C 2.310 179.174 176.870 -0.010 0.000 1.080 166 L CA 1.715 56.528 54.840 -0.044 0.000 0.754 166 L CB -0.315 41.735 42.059 -0.015 0.000 0.893 166 L HN 0.189 nan 8.230 nan 0.000 0.433 167 K N -0.435 119.960 120.400 -0.009 0.000 2.360 167 K HA -0.107 4.212 4.320 -0.001 0.000 0.201 167 K C 2.087 178.684 176.600 -0.006 0.000 1.046 167 K CA 1.400 57.687 56.287 -0.001 0.000 0.945 167 K CB -0.208 32.290 32.500 -0.002 0.000 0.750 167 K HN 0.383 nan 8.250 nan 0.000 0.464 168 S N -0.652 115.039 115.700 -0.016 0.000 2.528 168 S HA 0.127 4.597 4.470 -0.001 0.000 0.219 168 S C 1.454 176.046 174.600 -0.014 0.000 0.985 168 S CA 0.392 58.582 58.200 -0.017 0.000 0.914 168 S CB 0.348 63.533 63.200 -0.025 0.000 0.776 168 S HN 0.429 nan 8.310 nan 0.000 0.526 169 G N -0.403 108.390 108.800 -0.012 0.000 2.192 169 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.193 169 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.193 169 G C 0.067 174.961 174.900 -0.010 0.000 0.999 169 G CA -0.023 45.075 45.100 -0.003 0.000 0.659 169 G HN 0.683 nan 8.290 nan 0.000 0.503 170 T N 0.135 114.669 114.554 -0.034 0.000 2.906 170 T HA 0.785 5.135 4.350 -0.001 0.000 0.295 170 T C -0.390 174.243 174.700 -0.112 0.000 1.061 170 T CA 0.280 62.348 62.100 -0.054 0.000 1.000 170 T CB 2.123 70.959 68.868 -0.054 0.000 1.103 170 T HN 1.467 nan 8.240 nan 0.000 0.486 171 A N 1.740 124.468 122.820 -0.154 0.000 2.311 171 A HA 0.703 5.023 4.320 -0.001 0.000 0.306 171 A C -0.191 177.242 177.584 -0.252 0.000 1.189 171 A CA -0.710 51.143 52.037 -0.307 0.000 0.791 171 A CB 0.761 19.420 19.000 -0.569 0.000 1.172 171 A HN 0.660 nan 8.150 nan 0.000 0.481 172 S N 1.329 116.894 115.700 -0.225 0.000 2.457 172 S HA 0.514 4.983 4.470 -0.001 0.000 0.289 172 S C -0.075 174.414 174.600 -0.184 0.000 1.163 172 S CA -0.508 57.584 58.200 -0.179 0.000 1.078 172 S CB 1.226 64.359 63.200 -0.112 0.000 0.987 172 S HN 0.573 nan 8.310 nan 0.000 0.482 173 V N 3.920 123.714 119.914 -0.200 0.000 2.398 173 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 173 V C -0.198 175.938 176.094 0.069 0.000 1.026 173 V CA -0.687 61.564 62.300 -0.081 0.000 0.868 173 V CB 1.439 33.164 31.823 -0.165 0.000 0.982 173 V HN 0.657 nan 8.190 nan 0.000 0.443 174 V N 3.949 124.065 119.914 0.336 0.000 2.448 174 V HA 0.396 4.515 4.120 -0.001 0.000 0.295 174 V C -0.207 176.267 176.094 0.634 0.000 1.025 174 V CA -0.465 62.124 62.300 0.483 0.000 0.859 174 V CB 1.770 33.826 31.823 0.389 0.000 0.988 174 V HN 1.031 nan 8.190 nan 0.000 0.431 175 c N 7.121 126.075 118.600 0.590 0.000 2.351 175 c HA 0.823 5.393 4.570 -0.001 0.000 0.326 175 c C -0.468 173.769 174.090 0.245 0.000 1.272 175 c CA -0.620 55.877 56.329 0.279 0.000 1.650 175 c CB 0.441 42.897 42.510 -0.090 0.000 2.257 175 c HN 0.859 nan 8.230 nan 0.000 0.505 176 L N 7.401 128.758 121.223 0.224 0.000 2.322 176 L HA 0.732 5.071 4.340 -0.001 0.000 0.281 176 L C -1.161 175.832 176.870 0.205 0.000 1.014 176 L CA -0.160 54.845 54.840 0.275 0.000 0.815 176 L CB 1.305 43.607 42.059 0.405 0.000 1.247 176 L HN 0.649 nan 8.230 nan 0.000 0.421 177 L N 4.964 126.293 121.223 0.178 0.000 2.298 177 L HA 0.527 4.867 4.340 -0.001 0.000 0.284 177 L C -0.330 176.746 176.870 0.343 0.000 1.013 177 L CA -0.431 54.481 54.840 0.119 0.000 0.824 177 L CB 1.168 43.134 42.059 -0.156 0.000 1.221 177 L HN 0.704 nan 8.230 nan 0.000 0.418 178 N N 4.016 122.915 118.700 0.332 0.000 2.372 178 N HA 0.181 4.920 4.740 -0.001 0.000 0.291 178 N C -0.611 175.080 175.510 0.303 0.000 1.024 178 N CA -0.582 52.661 53.050 0.322 0.000 0.873 178 N CB 0.996 39.664 38.487 0.301 0.000 1.206 178 N HN 0.634 nan 8.380 nan 0.000 0.486 179 N N 2.470 121.281 118.700 0.185 0.000 2.652 179 N HA -0.233 4.506 4.740 -0.001 0.000 0.281 179 N C -0.908 174.674 175.510 0.120 0.000 1.084 179 N CA 1.046 54.130 53.050 0.056 0.000 0.775 179 N CB -1.555 36.956 38.487 0.041 0.000 0.923 179 N HN 0.400 nan 8.380 nan 0.000 0.558 180 F N -1.293 118.706 119.950 0.081 0.000 2.557 180 F HA 0.847 5.374 4.527 -0.001 0.000 0.336 180 F C -0.230 175.743 175.800 0.288 0.000 1.058 180 F CA -1.486 56.546 58.000 0.054 0.000 0.988 180 F CB 1.252 40.093 39.000 -0.264 0.000 1.275 180 F HN 0.091 nan 8.300 nan 0.000 0.488 181 Y N 1.505 122.039 120.300 0.390 0.000 2.521 181 Y HA 0.469 5.018 4.550 -0.001 0.000 0.332 181 Y C -2.883 173.308 175.900 0.485 0.000 1.121 181 Y CA -2.265 56.069 58.100 0.390 0.000 1.037 181 Y CB 2.419 40.984 38.460 0.176 0.000 1.330 181 Y HN 0.490 nan 8.280 nan 0.000 0.452 182 P HA 0.094 nan 4.420 nan 0.000 0.275 182 P C 0.247 177.516 177.300 -0.052 0.000 1.270 182 P CA -0.056 62.497 63.100 -0.912 0.000 0.791 182 P CB 0.966 32.266 31.700 -0.667 0.000 1.089 183 R N -0.237 120.143 120.500 -0.201 0.000 2.148 183 R HA -0.081 4.258 4.340 -0.001 0.000 0.227 183 R C -0.077 176.277 176.300 0.089 0.000 1.103 183 R CA 0.980 56.947 56.100 -0.221 0.000 0.983 183 R CB -0.390 29.449 30.300 -0.769 0.000 0.874 183 R HN 0.495 nan 8.270 nan 0.000 0.451 184 E N 0.297 120.501 120.200 0.008 0.000 2.351 184 E HA 0.241 4.591 4.350 -0.001 0.000 0.266 184 E C -0.903 175.741 176.600 0.074 0.000 1.031 184 E CA 0.246 56.647 56.400 0.001 0.000 0.911 184 E CB 1.213 30.870 29.700 -0.073 0.000 0.986 184 E HN 0.277 nan 8.360 nan 0.000 0.446 185 A N 3.633 126.476 122.820 0.037 0.000 2.517 185 A HA 0.483 4.802 4.320 -0.001 0.000 0.297 185 A C -0.986 176.561 177.584 -0.061 0.000 1.050 185 A CA -0.883 51.139 52.037 -0.024 0.000 0.694 185 A CB 1.288 20.148 19.000 -0.234 0.000 1.277 185 A HN 0.416 nan 8.150 nan 0.000 0.400 186 K N 2.137 122.494 120.400 -0.072 0.000 2.240 186 K HA 0.604 4.924 4.320 -0.001 0.000 0.271 186 K C -1.442 175.092 176.600 -0.110 0.000 1.018 186 K CA -0.296 55.949 56.287 -0.071 0.000 0.874 186 K CB 1.145 33.611 32.500 -0.056 0.000 1.098 186 K HN 0.453 nan 8.250 nan 0.000 0.458 187 V N 5.428 125.274 119.914 -0.113 0.000 2.350 187 V HA 0.244 4.364 4.120 -0.001 0.000 0.285 187 V C -0.509 175.468 176.094 -0.196 0.000 1.014 187 V CA -0.794 61.392 62.300 -0.191 0.000 0.831 187 V CB 1.404 33.104 31.823 -0.205 0.000 1.000 187 V HN 0.791 nan 8.190 nan 0.000 0.433 188 Q N 3.075 122.736 119.800 -0.231 0.000 2.274 188 Q HA 0.459 4.798 4.340 -0.001 0.000 0.260 188 Q C -1.409 174.452 176.000 -0.233 0.000 0.974 188 Q CA -0.512 55.203 55.803 -0.145 0.000 0.876 188 Q CB 2.734 31.426 28.738 -0.077 0.000 1.297 188 Q HN 0.699 nan 8.270 nan 0.000 0.446 189 W N 1.785 123.088 121.300 0.005 0.000 2.433 189 W HA 0.397 5.057 4.660 -0.001 0.000 0.315 189 W C -0.136 176.375 176.519 -0.014 0.000 1.087 189 W CA -0.465 56.889 57.345 0.015 0.000 1.205 189 W CB 1.351 30.836 29.460 0.042 0.000 1.288 189 W HN 0.218 nan 8.180 nan 0.000 0.504 190 K N 2.674 123.228 120.400 0.255 0.000 2.471 190 K HA 0.561 4.880 4.320 -0.001 0.000 0.252 190 K C -1.416 175.185 176.600 0.002 0.000 0.938 190 K CA -0.931 55.404 56.287 0.079 0.000 0.796 190 K CB 2.456 34.958 32.500 0.002 0.000 1.161 190 K HN 0.134 nan 8.250 nan 0.000 0.425 191 V N 3.420 123.265 119.914 -0.115 0.000 2.378 191 V HA 0.103 4.222 4.120 -0.001 0.000 0.288 191 V C -0.387 175.480 176.094 -0.378 0.000 1.016 191 V CA -0.521 61.574 62.300 -0.343 0.000 0.840 191 V CB 1.260 32.868 31.823 -0.359 0.000 0.994 191 V HN 0.866 nan 8.190 nan 0.000 0.431 192 D N 3.962 124.139 120.400 -0.371 0.000 2.751 192 D HA -0.254 4.386 4.640 -0.001 0.000 0.233 192 D C 1.065 177.279 176.300 -0.142 0.000 1.149 192 D CA 1.459 55.333 54.000 -0.211 0.000 0.682 192 D CB -1.093 39.642 40.800 -0.109 0.000 1.068 192 D HN 0.987 nan 8.370 nan 0.000 0.429 193 N N -2.492 116.127 118.700 -0.136 0.000 2.800 193 N HA -0.299 4.441 4.740 -0.001 0.000 0.250 193 N C -0.319 175.148 175.510 -0.072 0.000 1.078 193 N CA 0.792 53.790 53.050 -0.087 0.000 0.804 193 N CB -0.647 37.800 38.487 -0.067 0.000 1.135 193 N HN 0.436 nan 8.380 nan 0.000 0.565 194 A N 1.130 123.894 122.820 -0.093 0.000 2.260 194 A HA 0.527 4.847 4.320 -0.001 0.000 0.308 194 A C 0.180 177.739 177.584 -0.042 0.000 1.254 194 A CA -0.442 51.553 52.037 -0.069 0.000 0.874 194 A CB 0.979 19.925 19.000 -0.091 0.000 1.153 194 A HN 0.324 nan 8.150 nan 0.000 0.527 195 L N 2.489 123.703 121.223 -0.015 0.000 2.540 195 L HA 0.080 4.420 4.340 -0.001 0.000 0.276 195 L C 0.213 177.101 176.870 0.029 0.000 1.212 195 L CA 0.910 55.760 54.840 0.017 0.000 0.893 195 L CB 0.248 42.316 42.059 0.014 0.000 1.138 195 L HN 0.677 nan 8.230 nan 0.000 0.491 196 Q N 3.338 123.184 119.800 0.075 0.000 2.230 196 Q HA 0.531 4.870 4.340 -0.001 0.000 0.248 196 Q C -0.444 175.606 176.000 0.083 0.000 0.915 196 Q CA -0.224 55.624 55.803 0.076 0.000 0.900 196 Q CB 1.632 30.435 28.738 0.109 0.000 1.229 196 Q HN 0.735 nan 8.270 nan 0.000 0.439 197 S N -1.142 114.592 115.700 0.057 0.000 2.546 197 S HA 0.608 5.078 4.470 -0.001 0.000 0.272 197 S C 0.412 175.037 174.600 0.042 0.000 1.140 197 S CA 0.247 58.480 58.200 0.055 0.000 0.920 197 S CB 1.513 64.737 63.200 0.040 0.000 1.083 197 S HN 0.942 nan 8.310 nan 0.000 0.476 198 G N 3.315 112.143 108.800 0.046 0.000 2.205 198 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 198 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 198 G C 0.211 175.125 174.900 0.025 0.000 0.980 198 G CA 0.524 45.644 45.100 0.033 0.000 0.632 198 G HN 1.544 nan 8.290 nan 0.000 0.533 199 N N 0.061 118.772 118.700 0.019 0.000 2.291 199 N HA 0.362 5.101 4.740 -0.001 0.000 0.244 199 N C 0.213 175.700 175.510 -0.038 0.000 1.216 199 N CA 0.631 53.673 53.050 -0.012 0.000 0.879 199 N CB 0.250 38.720 38.487 -0.029 0.000 1.167 199 N HN 0.870 nan 8.380 nan 0.000 0.515 200 S N -0.870 114.841 115.700 0.018 0.000 2.599 200 S HA 0.620 5.090 4.470 -0.001 0.000 0.294 200 S C -0.817 173.838 174.600 0.092 0.000 1.094 200 S CA -0.776 57.452 58.200 0.047 0.000 0.931 200 S CB 2.272 65.579 63.200 0.178 0.000 1.093 200 S HN 0.142 nan 8.310 nan 0.000 0.488 201 Q N 0.445 120.306 119.800 0.102 0.000 2.394 201 Q HA 0.489 4.829 4.340 -0.001 0.000 0.273 201 Q C -1.106 174.972 176.000 0.129 0.000 1.089 201 Q CA -0.703 55.158 55.803 0.097 0.000 0.812 201 Q CB 2.548 31.325 28.738 0.064 0.000 1.353 201 Q HN 0.715 nan 8.270 nan 0.000 0.438 202 E N 0.652 120.920 120.200 0.114 0.000 2.222 202 E HA 0.544 4.894 4.350 -0.001 0.000 0.272 202 E C -1.082 175.579 176.600 0.101 0.000 0.982 202 E CA -0.468 56.004 56.400 0.120 0.000 0.842 202 E CB 2.109 31.872 29.700 0.105 0.000 1.144 202 E HN 0.310 nan 8.360 nan 0.000 0.397 203 S N 1.252 117.019 115.700 0.112 0.000 2.540 203 S HA 0.525 4.995 4.470 -0.001 0.000 0.275 203 S C -1.457 173.214 174.600 0.118 0.000 1.123 203 S CA -0.610 57.650 58.200 0.099 0.000 0.907 203 S CB 1.489 64.741 63.200 0.087 0.000 1.081 203 S HN 0.218 nan 8.310 nan 0.000 0.476 204 V N 3.438 123.418 119.914 0.111 0.000 2.876 204 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 204 V C 0.331 176.503 176.094 0.130 0.000 1.085 204 V CA -0.497 61.883 62.300 0.134 0.000 0.945 204 V CB 2.505 34.394 31.823 0.111 0.000 1.017 204 V HN 1.089 nan 8.190 nan 0.000 0.428 205 T N 0.941 115.586 114.554 0.151 0.000 2.881 205 T HA 0.515 4.865 4.350 -0.001 0.000 0.278 205 T C -0.090 174.716 174.700 0.177 0.000 0.982 205 T CA -0.715 61.458 62.100 0.123 0.000 0.989 205 T CB 1.099 70.013 68.868 0.076 0.000 1.058 205 T HN 0.548 nan 8.240 nan 0.000 0.529 206 E N 0.712 120.975 120.200 0.105 0.000 2.392 206 E HA 0.083 4.433 4.350 -0.001 0.000 0.259 206 E C 0.184 176.755 176.600 -0.048 0.000 1.108 206 E CA -0.241 56.217 56.400 0.097 0.000 0.916 206 E CB 0.526 30.256 29.700 0.051 0.000 0.989 206 E HN 0.641 nan 8.360 nan 0.000 0.432 207 Q N 1.635 121.328 119.800 -0.179 0.000 2.269 207 Q HA -0.102 4.237 4.340 -0.001 0.000 0.300 207 Q C -0.019 175.796 176.000 -0.308 0.000 1.070 207 Q CA 0.424 55.909 55.803 -0.530 0.000 0.957 207 Q CB 0.411 28.884 28.738 -0.442 0.000 1.131 207 Q HN 0.353 nan 8.270 nan 0.000 0.377 208 D N 1.744 121.954 120.400 -0.317 0.000 2.450 208 D HA -0.063 4.577 4.640 -0.001 0.000 0.247 208 D C 0.680 176.882 176.300 -0.162 0.000 1.162 208 D CA 0.301 54.189 54.000 -0.188 0.000 0.879 208 D CB 0.939 41.642 40.800 -0.161 0.000 1.163 208 D HN 0.695 nan 8.370 nan 0.000 0.472 209 S N 3.858 119.492 115.700 -0.111 0.000 2.420 209 S HA -0.262 4.207 4.470 -0.001 0.000 0.237 209 S C 1.386 175.930 174.600 -0.093 0.000 1.023 209 S CA 1.234 59.380 58.200 -0.090 0.000 0.991 209 S CB -0.094 63.072 63.200 -0.058 0.000 0.792 209 S HN 0.631 nan 8.310 nan 0.000 0.488 210 K N 1.493 121.837 120.400 -0.092 0.000 2.262 210 K HA 0.174 4.493 4.320 -0.001 0.000 0.200 210 K C 1.045 177.586 176.600 -0.099 0.000 1.058 210 K CA 0.852 57.090 56.287 -0.081 0.000 0.974 210 K CB -0.137 32.327 32.500 -0.060 0.000 0.910 210 K HN 0.515 nan 8.250 nan 0.000 0.484 211 D N -0.679 119.651 120.400 -0.117 0.000 2.469 211 D HA 0.144 4.784 4.640 -0.001 0.000 0.213 211 D C -0.234 175.957 176.300 -0.181 0.000 1.135 211 D CA -0.287 53.638 54.000 -0.124 0.000 0.834 211 D CB 0.655 41.402 40.800 -0.088 0.000 1.009 211 D HN -0.053 nan 8.370 nan 0.000 0.507 212 S N -0.635 114.928 115.700 -0.228 0.000 3.476 212 S HA -0.180 4.290 4.470 -0.001 0.000 0.309 212 S C 0.502 174.885 174.600 -0.361 0.000 1.222 212 S CA 1.114 59.121 58.200 -0.321 0.000 0.922 212 S CB -2.345 60.647 63.200 -0.348 0.000 1.023 212 S HN 0.849 nan 8.310 nan 0.000 0.591 213 T N -1.350 113.022 114.554 -0.303 0.000 2.936 213 T HA 0.760 5.109 4.350 -0.001 0.000 0.282 213 T C -0.207 174.187 174.700 -0.510 0.000 1.003 213 T CA -0.682 61.256 62.100 -0.271 0.000 1.005 213 T CB 1.026 69.818 68.868 -0.127 0.000 1.097 213 T HN 0.146 nan 8.240 nan 0.000 0.532 214 Y N -0.447 119.607 120.300 -0.411 0.000 2.534 214 Y HA 0.662 5.211 4.550 -0.001 0.000 0.329 214 Y C 0.725 176.244 175.900 -0.634 0.000 1.154 214 Y CA -0.763 57.006 58.100 -0.551 0.000 1.192 214 Y CB 2.166 40.197 38.460 -0.713 0.000 1.275 214 Y HN 0.745 nan 8.280 nan 0.000 0.491 215 S N 1.446 117.099 115.700 -0.078 0.000 2.569 215 S HA 0.738 5.208 4.470 -0.001 0.000 0.280 215 S C -1.786 172.982 174.600 0.279 0.000 1.111 215 S CA -0.801 57.492 58.200 0.155 0.000 0.887 215 S CB 1.984 65.265 63.200 0.135 0.000 1.095 215 S HN 0.563 nan 8.310 nan 0.000 0.476 216 L N 2.198 123.652 121.223 0.386 0.000 2.493 216 L HA 0.685 5.025 4.340 -0.001 0.000 0.265 216 L C -0.848 176.160 176.870 0.229 0.000 0.954 216 L CA -0.263 54.760 54.840 0.306 0.000 0.844 216 L CB 1.945 44.226 42.059 0.370 0.000 1.302 216 L HN 0.773 nan 8.230 nan 0.000 0.405 217 S N 2.307 118.121 115.700 0.191 0.000 2.475 217 S HA 0.684 5.154 4.470 -0.001 0.000 0.298 217 S C -0.492 174.226 174.600 0.196 0.000 1.119 217 S CA -0.575 57.743 58.200 0.196 0.000 1.085 217 S CB 1.751 65.055 63.200 0.173 0.000 1.028 217 S HN 0.634 nan 8.310 nan 0.000 0.489 218 S N 1.964 117.812 115.700 0.247 0.000 2.478 218 S HA 0.672 5.142 4.470 -0.001 0.000 0.312 218 S C -0.832 174.051 174.600 0.472 0.000 1.094 218 S CA -0.475 57.925 58.200 0.334 0.000 1.081 218 S CB 0.812 64.206 63.200 0.323 0.000 1.007 218 S HN 0.833 nan 8.310 nan 0.000 0.475 219 T N 5.082 119.834 114.554 0.330 0.000 2.812 219 T HA 0.456 4.806 4.350 -0.001 0.000 0.282 219 T C -0.983 173.696 174.700 -0.036 0.000 0.990 219 T CA -0.462 61.740 62.100 0.171 0.000 0.960 219 T CB 1.192 70.112 68.868 0.088 0.000 0.948 219 T HN 0.504 nan 8.240 nan 0.000 0.438 220 L N 3.764 124.763 121.223 -0.374 0.000 2.272 220 L HA 0.563 4.903 4.340 -0.001 0.000 0.289 220 L C -0.214 176.462 176.870 -0.322 0.000 1.032 220 L CA 0.155 54.637 54.840 -0.597 0.000 0.810 220 L CB 1.033 42.309 42.059 -1.305 0.000 1.205 220 L HN 0.631 nan 8.230 nan 0.000 0.422 221 T N 6.492 120.927 114.554 -0.199 0.000 2.758 221 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 221 T C -0.240 174.404 174.700 -0.093 0.000 0.981 221 T CA -0.345 61.679 62.100 -0.128 0.000 0.965 221 T CB 0.693 69.515 68.868 -0.076 0.000 0.927 221 T HN 0.417 nan 8.240 nan 0.000 0.448 222 L N 2.038 123.216 121.223 -0.075 0.000 2.323 222 L HA 0.618 4.958 4.340 -0.001 0.000 0.265 222 L C 0.697 177.573 176.870 0.010 0.000 1.012 222 L CA -1.234 53.603 54.840 -0.005 0.000 0.820 222 L CB 2.112 44.208 42.059 0.062 0.000 1.334 222 L HN 0.686 nan 8.230 nan 0.000 0.427 223 S N -0.328 115.400 115.700 0.047 0.000 2.585 223 S HA 0.094 4.563 4.470 -0.001 0.000 0.273 223 S C 0.842 175.497 174.600 0.091 0.000 1.339 223 S CA -0.498 57.732 58.200 0.050 0.000 1.028 223 S CB 1.304 64.535 63.200 0.053 0.000 0.906 223 S HN 0.785 nan 8.310 nan 0.000 0.528 224 K N 1.461 121.904 120.400 0.073 0.000 2.113 224 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 224 K C 2.053 178.745 176.600 0.153 0.000 1.047 224 K CA 1.534 57.891 56.287 0.116 0.000 0.928 224 K CB -0.881 31.661 32.500 0.070 0.000 0.716 224 K HN 0.777 nan 8.250 nan 0.000 0.446 225 A N 1.498 124.379 122.820 0.101 0.000 1.902 225 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 225 A C 1.742 179.387 177.584 0.102 0.000 1.181 225 A CA 1.925 54.010 52.037 0.080 0.000 0.623 225 A CB -0.564 18.467 19.000 0.051 0.000 0.818 225 A HN 0.427 nan 8.150 nan 0.000 0.443 226 D N -1.725 118.763 120.400 0.147 0.000 2.097 226 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 226 D C 1.704 178.210 176.300 0.343 0.000 0.984 226 D CA 1.469 55.604 54.000 0.224 0.000 0.826 226 D CB -0.501 40.428 40.800 0.215 0.000 0.973 226 D HN 0.526 nan 8.370 nan 0.000 0.460 227 Y N 1.963 122.375 120.300 0.187 0.000 2.081 227 Y HA -0.231 4.318 4.550 -0.001 0.000 0.280 227 Y C 1.930 177.974 175.900 0.240 0.000 1.163 227 Y CA 1.890 60.120 58.100 0.216 0.000 1.135 227 Y CB -0.263 38.221 38.460 0.040 0.000 0.970 227 Y HN 0.023 nan 8.280 nan 0.000 0.498 228 E N -0.234 120.005 120.200 0.065 0.000 2.347 228 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 228 E C 1.832 178.379 176.600 -0.089 0.000 1.008 228 E CA 0.888 57.254 56.400 -0.057 0.000 0.852 228 E CB -0.100 29.624 29.700 0.039 0.000 0.783 228 E HN 0.427 nan 8.360 nan 0.000 0.505 229 K N 0.267 120.607 120.400 -0.101 0.000 2.459 229 K HA -0.010 4.310 4.320 -0.001 0.000 0.193 229 K C -0.194 176.062 176.600 -0.573 0.000 1.030 229 K CA 0.500 56.601 56.287 -0.311 0.000 1.026 229 K CB 0.241 32.532 32.500 -0.348 0.000 0.809 229 K HN 0.100 nan 8.250 nan 0.000 0.504 230 H N -1.936 117.101 119.070 -0.055 0.000 2.907 230 H HA 0.285 4.841 4.556 -0.001 0.000 0.361 230 H C -0.144 175.086 175.328 -0.164 0.000 1.194 230 H CA -0.965 55.001 56.048 -0.136 0.000 1.152 230 H CB 2.042 31.680 29.762 -0.208 0.000 1.867 230 H HN -0.202 nan 8.280 nan 0.000 0.561 231 K N -0.069 120.264 120.400 -0.113 0.000 2.325 231 K HA 0.273 4.593 4.320 -0.001 0.000 0.203 231 K C -0.600 175.867 176.600 -0.221 0.000 1.128 231 K CA 0.274 56.500 56.287 -0.102 0.000 0.931 231 K CB 0.934 33.392 32.500 -0.070 0.000 1.125 231 K HN 0.285 nan 8.250 nan 0.000 0.487 232 V N 2.665 122.341 119.914 -0.397 0.000 2.383 232 V HA 0.280 4.400 4.120 -0.001 0.000 0.275 232 V C -1.136 174.528 176.094 -0.715 0.000 1.036 232 V CA -0.567 61.492 62.300 -0.401 0.000 0.889 232 V CB 0.663 32.344 31.823 -0.238 0.000 0.985 232 V HN 0.115 nan 8.190 nan 0.000 0.459 233 Y N 3.202 123.229 120.300 -0.456 0.000 2.345 233 Y HA 0.713 5.263 4.550 -0.001 0.000 0.331 233 Y C 0.380 176.185 175.900 -0.159 0.000 0.959 233 Y CA -0.426 57.443 58.100 -0.386 0.000 1.204 233 Y CB 1.797 39.768 38.460 -0.814 0.000 1.135 233 Y HN 0.712 nan 8.280 nan 0.000 0.477 234 A N 2.164 125.057 122.820 0.122 0.000 2.355 234 A HA 0.608 4.928 4.320 -0.001 0.000 0.317 234 A C -1.228 176.369 177.584 0.021 0.000 1.094 234 A CA -0.711 51.363 52.037 0.063 0.000 0.764 234 A CB 0.894 19.879 19.000 -0.024 0.000 1.230 234 A HN 0.842 nan 8.150 nan 0.000 0.448 235 c N 2.443 120.941 118.600 -0.170 0.000 2.239 235 c HA 0.590 5.160 4.570 -0.001 0.000 0.325 235 c C 0.075 173.966 174.090 -0.330 0.000 1.231 235 c CA -0.332 55.690 56.329 -0.512 0.000 1.652 235 c CB -0.775 41.357 42.510 -0.631 0.000 2.284 235 c HN 0.885 nan 8.230 nan 0.000 0.499 236 E N 4.024 124.037 120.200 -0.311 0.000 2.146 236 E HA 0.548 4.898 4.350 -0.001 0.000 0.282 236 E C -1.135 175.334 176.600 -0.219 0.000 0.989 236 E CA -0.257 56.017 56.400 -0.210 0.000 0.799 236 E CB 1.253 30.866 29.700 -0.144 0.000 1.088 236 E HN 0.656 nan 8.360 nan 0.000 0.397 237 V N 3.968 123.770 119.914 -0.186 0.000 2.444 237 V HA 0.307 4.427 4.120 -0.001 0.000 0.294 237 V C -0.230 175.789 176.094 -0.125 0.000 1.022 237 V CA -0.756 61.435 62.300 -0.182 0.000 0.850 237 V CB 1.909 33.600 31.823 -0.220 0.000 0.992 237 V HN 0.667 nan 8.190 nan 0.000 0.426 238 T N 4.198 118.691 114.554 -0.101 0.000 2.797 238 T HA 0.695 5.045 4.350 -0.001 0.000 0.279 238 T C -0.866 173.828 174.700 -0.009 0.000 0.991 238 T CA -0.349 61.718 62.100 -0.056 0.000 0.979 238 T CB 0.930 69.763 68.868 -0.058 0.000 0.943 238 T HN 0.899 nan 8.240 nan 0.000 0.444 239 H N 0.585 119.586 119.070 -0.115 0.000 3.068 239 H HA 0.272 4.827 4.556 -0.001 0.000 0.342 239 H C 0.783 176.076 175.328 -0.058 0.000 1.284 239 H CA -0.584 55.399 56.048 -0.108 0.000 1.181 239 H CB 1.641 31.306 29.762 -0.162 0.000 1.898 239 H HN 0.521 nan 8.280 nan 0.000 0.540 240 Q N 2.105 121.580 119.800 -0.542 0.000 2.152 240 Q HA -0.076 4.264 4.340 -0.001 0.000 0.206 240 Q C 1.435 177.398 176.000 -0.062 0.000 0.985 240 Q CA 2.232 57.855 55.803 -0.300 0.000 0.863 240 Q CB -0.386 28.117 28.738 -0.392 0.000 0.904 240 Q HN 0.836 nan 8.270 nan 0.000 0.422 241 G N 0.023 108.921 108.800 0.164 0.000 2.744 241 G HA2 0.114 4.073 3.960 -0.001 0.000 0.211 241 G HA3 0.114 4.073 3.960 -0.001 0.000 0.211 241 G C 0.058 175.034 174.900 0.127 0.000 1.143 241 G CA -0.075 45.156 45.100 0.217 0.000 0.788 241 G HN 0.231 nan 8.290 nan 0.000 0.534 242 L N 1.278 122.561 121.223 0.101 0.000 2.298 242 L HA 0.281 4.621 4.340 -0.001 0.000 0.284 242 L C 1.516 178.392 176.870 0.011 0.000 1.013 242 L CA -0.597 54.267 54.840 0.039 0.000 0.824 242 L CB 1.971 44.041 42.059 0.020 0.000 1.221 242 L HN 0.082 nan 8.230 nan 0.000 0.418 243 S N 0.260 115.962 115.700 0.004 0.000 2.419 243 S HA -0.051 4.418 4.470 -0.001 0.000 0.233 243 S C 0.832 175.424 174.600 -0.014 0.000 1.016 243 S CA 0.470 58.667 58.200 -0.005 0.000 0.974 243 S CB -0.003 63.194 63.200 -0.004 0.000 0.786 243 S HN 0.564 nan 8.310 nan 0.000 0.492 244 S N 1.264 116.953 115.700 -0.018 0.000 2.541 244 S HA 0.598 5.067 4.470 -0.001 0.000 0.271 244 S C -3.022 171.557 174.600 -0.035 0.000 1.133 244 S CA -1.516 56.669 58.200 -0.026 0.000 0.876 244 S CB 1.423 64.607 63.200 -0.026 0.000 1.105 244 S HN 0.022 nan 8.310 nan 0.000 0.470 245 P HA 0.133 nan 4.420 nan 0.000 0.265 245 P C -1.164 176.095 177.300 -0.068 0.000 1.193 245 P CA -0.199 62.866 63.100 -0.059 0.000 0.765 245 P CB 0.298 31.961 31.700 -0.061 0.000 0.823 246 V N 4.169 124.031 119.914 -0.088 0.000 2.407 246 V HA 0.252 4.371 4.120 -0.001 0.000 0.278 246 V C 0.445 176.467 176.094 -0.121 0.000 1.037 246 V CA 0.084 62.323 62.300 -0.102 0.000 0.900 246 V CB 1.353 33.104 31.823 -0.120 0.000 0.983 246 V HN 0.518 nan 8.190 nan 0.000 0.459 247 T N 5.972 120.462 114.554 -0.106 0.000 2.770 247 T HA 0.450 4.799 4.350 -0.001 0.000 0.283 247 T C -0.326 174.312 174.700 -0.103 0.000 0.988 247 T CA -0.756 61.279 62.100 -0.107 0.000 0.957 247 T CB 0.854 69.673 68.868 -0.081 0.000 0.930 247 T HN 0.384 nan 8.240 nan 0.000 0.443 248 K N 2.636 122.968 120.400 -0.114 0.000 2.221 248 K HA 0.729 5.049 4.320 -0.001 0.000 0.258 248 K C -0.197 176.402 176.600 -0.002 0.000 0.944 248 K CA -0.649 55.591 56.287 -0.079 0.000 0.823 248 K CB 1.901 34.327 32.500 -0.123 0.000 1.113 248 K HN 0.787 nan 8.250 nan 0.000 0.431 249 S N 1.162 116.896 115.700 0.057 0.000 2.651 249 S HA 0.851 5.320 4.470 -0.001 0.000 0.279 249 S C -0.808 173.939 174.600 0.244 0.000 1.148 249 S CA -0.937 57.327 58.200 0.106 0.000 0.837 249 S CB 1.292 64.501 63.200 0.016 0.000 1.138 249 S HN 0.489 nan 8.310 nan 0.000 0.478 250 F N -1.131 118.911 119.950 0.154 0.000 2.645 250 F HA 0.688 5.215 4.527 -0.001 0.000 0.310 250 F C -1.412 174.506 175.800 0.197 0.000 1.102 250 F CA -1.111 56.983 58.000 0.156 0.000 0.952 250 F CB 1.090 40.189 39.000 0.165 0.000 1.326 250 F HN 0.644 nan 8.300 nan 0.000 0.456 251 N N 1.632 120.487 118.700 0.257 0.000 2.408 251 N HA 0.286 5.026 4.740 -0.001 0.000 0.280 251 N C -1.085 174.635 175.510 0.351 0.000 1.002 251 N CA -1.034 52.113 53.050 0.161 0.000 0.907 251 N CB 1.653 40.197 38.487 0.096 0.000 1.161 251 N HN 0.539 nan 8.380 nan 0.000 0.488 252 R N 2.455 123.153 120.500 0.331 0.000 2.480 252 R HA 0.113 4.452 4.340 -0.001 0.000 0.303 252 R C 0.482 176.886 176.300 0.174 0.000 0.985 252 R CA 0.844 57.128 56.100 0.306 0.000 1.051 252 R CB -0.471 29.838 30.300 0.015 0.000 0.935 252 R HN 0.868 nan 8.270 nan 0.000 0.410 253 G N 0.000 108.911 108.800 0.184 0.000 5.446 253 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 253 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 253 G CA 0.000 45.172 45.100 0.120 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925