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 2aj3_1_C DATA FIRST_RESID 2 DATA SEQUENCE LQMTQSPSFL SASVGDRVSI TcRASQDIQK FLAWYQLTPG DAPKLLMYSA DATA SEQUENCE STLQSGVPSR FSGSGSGTEF TLTISGLQPE DFATYYcQHL KRYPYTFGQG DATA SEQUENCE TKLEISRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDNKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.858 176.870 -0.020 0.000 1.165 2 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 2 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 3 Q N 3.947 123.743 119.800 -0.006 0.000 2.423 3 Q HA 0.674 5.017 4.340 0.006 0.000 0.278 3 Q C -1.697 174.332 176.000 0.048 0.000 1.097 3 Q CA -0.959 54.868 55.803 0.041 0.000 0.809 3 Q CB 2.348 31.113 28.738 0.045 0.000 1.391 3 Q HN 0.551 nan 8.270 nan 0.000 0.428 4 M N 2.321 121.968 119.600 0.079 0.000 2.181 4 M HA 0.370 4.853 4.480 0.006 0.000 0.323 4 M C -1.113 175.236 176.300 0.082 0.000 1.004 4 M CA -0.375 54.970 55.300 0.075 0.000 0.941 4 M CB 1.292 33.937 32.600 0.075 0.000 1.579 4 M HN 0.521 nan 8.290 nan 0.000 0.427 5 T N 3.073 117.676 114.554 0.081 0.000 2.772 5 T HA 0.455 4.808 4.350 0.006 0.000 0.288 5 T C -0.133 174.626 174.700 0.098 0.000 0.994 5 T CA -0.494 61.657 62.100 0.084 0.000 0.951 5 T CB 1.709 70.622 68.868 0.076 0.000 0.933 5 T HN 0.555 nan 8.240 nan 0.000 0.447 6 Q N 2.038 121.897 119.800 0.098 0.000 2.215 6 Q HA 0.705 5.048 4.340 0.006 0.000 0.256 6 Q C -0.670 175.387 176.000 0.096 0.000 0.972 6 Q CA -0.586 55.291 55.803 0.122 0.000 0.889 6 Q CB 1.197 30.008 28.738 0.122 0.000 1.281 6 Q HN 0.841 nan 8.270 nan 0.000 0.456 7 S N 1.620 117.386 115.700 0.109 0.000 2.580 7 S HA 0.505 4.978 4.470 0.006 0.000 0.281 7 S C -3.021 171.618 174.600 0.065 0.000 1.129 7 S CA -1.140 57.102 58.200 0.071 0.000 0.862 7 S CB 1.664 64.905 63.200 0.068 0.000 1.090 7 S HN 0.500 nan 8.310 nan 0.000 0.451 8 P HA 0.367 nan 4.420 nan 0.000 0.274 8 P C 0.405 177.703 177.300 -0.004 0.000 1.246 8 P CA -0.402 62.723 63.100 0.042 0.000 0.795 8 P CB 0.955 32.691 31.700 0.060 0.000 1.006 9 S N -0.190 115.489 115.700 -0.036 0.000 2.387 9 S HA 0.070 4.543 4.470 0.006 0.000 0.226 9 S C 0.414 174.694 174.600 -0.533 0.000 1.026 9 S CA 1.148 59.190 58.200 -0.265 0.000 0.972 9 S CB -0.464 62.592 63.200 -0.241 0.000 0.814 9 S HN 0.424 nan 8.310 nan 0.000 0.477 10 F N -0.116 119.865 119.950 0.052 0.000 2.588 10 F HA 0.738 5.269 4.527 0.006 0.000 0.314 10 F C -0.630 175.207 175.800 0.062 0.000 1.069 10 F CA -1.170 56.866 58.000 0.060 0.000 0.931 10 F CB 1.832 40.861 39.000 0.049 0.000 1.260 10 F HN -0.149 nan 8.300 nan 0.000 0.465 11 L N 1.308 122.701 121.223 0.285 0.000 2.565 11 L HA 0.576 4.919 4.340 0.006 0.000 0.261 11 L C -1.222 175.781 176.870 0.222 0.000 0.932 11 L CA -0.132 54.823 54.840 0.191 0.000 0.878 11 L CB 2.095 44.218 42.059 0.106 0.000 1.333 11 L HN 0.491 nan 8.230 nan 0.000 0.409 12 S N 2.607 118.431 115.700 0.205 0.000 2.549 12 S HA 1.032 5.505 4.470 0.006 0.000 0.297 12 S C -0.684 174.051 174.600 0.225 0.000 1.115 12 S CA 0.028 58.384 58.200 0.260 0.000 1.059 12 S CB 1.691 65.046 63.200 0.259 0.000 1.046 12 S HN 1.069 nan 8.310 nan 0.000 0.506 13 A N 1.699 124.694 122.820 0.293 0.000 2.590 13 A HA 0.670 4.994 4.320 0.006 0.000 0.294 13 A C -0.565 177.208 177.584 0.316 0.000 1.046 13 A CA -0.792 51.383 52.037 0.229 0.000 0.684 13 A CB 0.652 19.733 19.000 0.135 0.000 1.279 13 A HN 0.613 nan 8.150 nan 0.000 0.415 14 S N -0.425 115.394 115.700 0.199 0.000 2.681 14 S HA 0.595 5.068 4.470 0.006 0.000 0.270 14 S C 0.594 175.347 174.600 0.256 0.000 1.209 14 S CA -0.555 57.754 58.200 0.181 0.000 0.988 14 S CB 1.157 64.405 63.200 0.080 0.000 1.006 14 S HN 0.876 nan 8.310 nan 0.000 0.558 15 V N 1.128 121.172 119.914 0.216 0.000 3.237 15 V HA 0.394 4.517 4.120 0.006 0.000 0.305 15 V C 1.682 177.834 176.094 0.097 0.000 1.096 15 V CA 1.056 63.483 62.300 0.210 0.000 1.130 15 V CB 0.156 32.067 31.823 0.146 0.000 1.048 15 V HN 1.254 nan 8.190 nan 0.000 0.484 16 G N 2.035 110.870 108.800 0.058 0.000 2.196 16 G HA2 -0.264 3.699 3.960 0.006 0.000 0.268 16 G HA3 -0.264 3.699 3.960 0.006 0.000 0.268 16 G C 0.041 174.932 174.900 -0.014 0.000 0.975 16 G CA 0.612 45.718 45.100 0.011 0.000 0.648 16 G HN 0.753 nan 8.290 nan 0.000 0.538 17 D N -0.105 120.292 120.400 -0.005 0.000 2.384 17 D HA 0.559 5.202 4.640 0.006 0.000 0.244 17 D C 1.142 177.391 176.300 -0.084 0.000 1.251 17 D CA 0.100 54.083 54.000 -0.028 0.000 0.961 17 D CB 0.286 41.085 40.800 -0.002 0.000 1.116 17 D HN 0.409 nan 8.370 nan 0.000 0.484 18 R N -0.103 120.343 120.500 -0.089 0.000 2.494 18 R HA 0.685 5.028 4.340 0.006 0.000 0.305 18 R C -1.204 175.013 176.300 -0.139 0.000 0.959 18 R CA -0.857 55.166 56.100 -0.129 0.000 0.864 18 R CB 1.829 32.068 30.300 -0.102 0.000 1.159 18 R HN 0.087 nan 8.270 nan 0.000 0.446 19 V N 1.319 121.113 119.914 -0.200 0.000 2.925 19 V HA 0.459 4.582 4.120 0.006 0.000 0.311 19 V C -0.702 175.248 176.094 -0.239 0.000 1.104 19 V CA -0.713 61.467 62.300 -0.201 0.000 0.954 19 V CB 2.595 34.280 31.823 -0.230 0.000 1.022 19 V HN 0.781 nan 8.190 nan 0.000 0.427 20 S N 4.046 119.631 115.700 -0.192 0.000 2.557 20 S HA 0.726 5.199 4.470 0.006 0.000 0.291 20 S C -0.789 173.705 174.600 -0.176 0.000 1.116 20 S CA -0.416 57.663 58.200 -0.202 0.000 0.992 20 S CB 1.413 64.530 63.200 -0.137 0.000 1.028 20 S HN 0.513 nan 8.310 nan 0.000 0.484 21 I N 2.819 123.244 120.570 -0.241 0.000 2.441 21 I HA 0.470 4.643 4.170 0.006 0.000 0.295 21 I C 0.384 176.486 176.117 -0.025 0.000 0.994 21 I CA -0.574 60.638 61.300 -0.147 0.000 1.144 21 I CB 2.187 40.042 38.000 -0.241 0.000 1.314 21 I HN 0.625 nan 8.210 nan 0.000 0.445 22 T N 1.812 116.447 114.554 0.135 0.000 2.918 22 T HA 0.572 4.926 4.350 0.006 0.000 0.286 22 T C -0.766 174.165 174.700 0.386 0.000 1.026 22 T CA -0.736 61.514 62.100 0.251 0.000 1.031 22 T CB 1.849 70.804 68.868 0.145 0.000 1.046 22 T HN 0.701 nan 8.240 nan 0.000 0.479 23 c N 2.775 121.635 118.600 0.433 0.000 2.482 23 c HA 0.809 5.383 4.570 0.006 0.000 0.317 23 c C -0.399 173.859 174.090 0.280 0.000 1.197 23 c CA -0.666 55.839 56.329 0.294 0.000 1.432 23 c CB 0.734 43.304 42.510 0.100 0.000 2.062 23 c HN 1.188 nan 8.230 nan 0.000 0.471 24 R N 3.861 124.475 120.500 0.189 0.000 2.562 24 R HA 0.777 5.120 4.340 0.006 0.000 0.298 24 R C -0.742 175.646 176.300 0.147 0.000 0.961 24 R CA -0.188 56.017 56.100 0.174 0.000 0.881 24 R CB 1.698 32.067 30.300 0.114 0.000 1.159 24 R HN 0.927 nan 8.270 nan 0.000 0.450 25 A N 1.785 124.706 122.820 0.169 0.000 2.330 25 A HA 0.287 4.610 4.320 0.006 0.000 0.327 25 A C 0.691 178.317 177.584 0.070 0.000 1.155 25 A CA -0.529 51.575 52.037 0.112 0.000 0.803 25 A CB 1.416 20.511 19.000 0.158 0.000 1.208 25 A HN 0.929 nan 8.150 nan 0.000 0.477 26 S N 1.470 117.191 115.700 0.034 0.000 2.515 26 S HA 0.031 4.504 4.470 0.006 0.000 0.231 26 S C 0.520 175.127 174.600 0.013 0.000 0.987 26 S CA 0.745 58.959 58.200 0.023 0.000 0.936 26 S CB -0.183 63.026 63.200 0.014 0.000 0.766 26 S HN 0.735 nan 8.310 nan 0.000 0.528 27 Q N 0.664 120.468 119.800 0.006 0.000 2.389 27 Q HA 0.326 4.670 4.340 0.006 0.000 0.277 27 Q C -1.711 174.308 176.000 0.033 0.000 1.082 27 Q CA -0.895 54.909 55.803 0.003 0.000 0.810 27 Q CB 1.551 30.270 28.738 -0.032 0.000 1.374 27 Q HN 0.179 nan 8.270 nan 0.000 0.422 28 D N 2.688 123.113 120.400 0.041 0.000 2.472 28 D HA -0.012 4.632 4.640 0.006 0.000 0.248 28 D C 0.182 176.543 176.300 0.101 0.000 1.174 28 D CA 0.570 54.613 54.000 0.073 0.000 0.883 28 D CB 0.596 41.428 40.800 0.052 0.000 1.149 28 D HN 0.630 nan 8.370 nan 0.000 0.488 29 I N 0.012 120.689 120.570 0.179 0.000 3.817 29 I HA 0.119 4.292 4.170 0.006 0.000 0.325 29 I C 0.475 176.782 176.117 0.317 0.000 1.550 29 I CA -0.682 60.749 61.300 0.218 0.000 1.100 29 I CB 0.269 38.353 38.000 0.141 0.000 1.216 29 I HN 0.213 nan 8.210 nan 0.000 0.481 30 Q N 2.633 122.578 119.800 0.241 0.000 2.146 30 Q HA -0.300 4.043 4.340 0.006 0.000 0.412 30 Q C 0.409 176.518 176.000 0.181 0.000 0.668 30 Q CA 2.544 58.431 55.803 0.140 0.000 0.931 30 Q CB -0.972 27.790 28.738 0.040 0.000 2.824 30 Q HN 0.630 nan 8.270 nan 0.000 0.873 31 K N -0.546 119.798 120.400 -0.093 0.000 2.646 31 K HA 0.265 4.588 4.320 0.006 0.000 0.206 31 K C -0.686 175.762 176.600 -0.253 0.000 1.069 31 K CA -0.183 56.071 56.287 -0.055 0.000 1.067 31 K CB 0.396 32.833 32.500 -0.104 0.000 0.807 31 K HN 0.107 nan 8.250 nan 0.000 0.482 32 F N 2.288 122.215 119.950 -0.037 0.000 2.626 32 F HA 0.273 4.803 4.527 0.005 0.000 0.353 32 F C -0.072 175.574 175.800 -0.256 0.000 1.230 32 F CA -0.357 57.573 58.000 -0.117 0.000 1.298 32 F CB -0.010 38.942 39.000 -0.079 0.000 1.670 32 F HN 0.000 nan 8.300 nan 0.000 0.633 33 L N 1.162 122.250 121.223 -0.226 0.000 2.505 33 L HA 0.892 5.235 4.340 0.006 0.000 0.259 33 L C -1.509 175.142 176.870 -0.365 0.000 0.952 33 L CA -0.473 54.101 54.840 -0.443 0.000 0.840 33 L CB 1.800 43.284 42.059 -0.959 0.000 1.358 33 L HN 0.228 nan 8.230 nan 0.000 0.409 34 A N 2.726 125.300 122.820 -0.411 0.000 2.515 34 A HA 0.816 5.140 4.320 0.006 0.000 0.296 34 A C -2.356 174.901 177.584 -0.546 0.000 1.094 34 A CA -0.452 51.364 52.037 -0.369 0.000 0.718 34 A CB 1.165 19.971 19.000 -0.323 0.000 1.307 34 A HN 0.696 nan 8.150 nan 0.000 0.408 35 W N 0.122 121.241 121.300 -0.302 0.000 2.573 35 W HA 0.674 5.337 4.660 0.006 0.000 0.326 35 W C -1.105 175.227 176.519 -0.311 0.000 1.049 35 W CA 0.131 57.394 57.345 -0.137 0.000 1.220 35 W CB 1.380 30.855 29.460 0.026 0.000 1.373 35 W HN 0.598 nan 8.180 nan 0.000 0.507 36 Y N 1.071 121.652 120.300 0.469 0.000 2.485 36 Y HA 0.377 4.931 4.550 0.005 0.000 0.345 36 Y C -0.045 176.044 175.900 0.316 0.000 0.998 36 Y CA -1.390 56.908 58.100 0.331 0.000 1.059 36 Y CB 1.997 40.615 38.460 0.263 0.000 1.234 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.442 122.411 119.800 0.281 0.000 2.322 37 Q HA 0.573 4.917 4.340 0.006 0.000 0.265 37 Q C -2.117 173.885 176.000 0.002 0.000 0.985 37 Q CA -0.922 54.862 55.803 -0.032 0.000 0.849 37 Q CB 1.233 29.922 28.738 -0.081 0.000 1.274 37 Q HN 0.706 nan 8.270 nan 0.000 0.449 38 L N 3.349 124.543 121.223 -0.048 0.000 2.316 38 L HA 0.417 4.761 4.340 0.006 0.000 0.280 38 L C -0.585 176.278 176.870 -0.011 0.000 1.006 38 L CA 0.029 54.882 54.840 0.022 0.000 0.836 38 L CB 2.060 44.196 42.059 0.128 0.000 1.221 38 L HN 0.604 nan 8.230 nan 0.000 0.418 39 T N 4.977 119.531 114.554 0.000 0.000 2.771 39 T HA 0.426 4.780 4.350 0.006 0.000 0.281 39 T C -2.465 172.251 174.700 0.026 0.000 0.982 39 T CA -1.274 60.837 62.100 0.018 0.000 0.978 39 T CB 1.328 70.211 68.868 0.026 0.000 0.930 39 T HN 0.219 nan 8.240 nan 0.000 0.447 40 P HA 0.115 nan 4.420 nan 0.000 0.261 40 P C 1.139 178.451 177.300 0.020 0.000 1.173 40 P CA 1.150 64.269 63.100 0.032 0.000 0.760 40 P CB 0.191 31.916 31.700 0.042 0.000 0.783 41 G N 2.184 110.991 108.800 0.011 0.000 2.396 41 G HA2 -0.229 3.734 3.960 0.006 0.000 0.242 41 G HA3 -0.229 3.734 3.960 0.006 0.000 0.242 41 G C 0.163 175.064 174.900 0.002 0.000 1.069 41 G CA 0.125 45.229 45.100 0.006 0.000 0.633 41 G HN 0.530 nan 8.290 nan 0.000 0.517 42 D N 1.102 121.506 120.400 0.006 0.000 2.387 42 D HA 0.657 5.301 4.640 0.006 0.000 0.251 42 D C 0.799 177.096 176.300 -0.004 0.000 1.141 42 D CA 0.547 54.549 54.000 0.004 0.000 0.987 42 D CB 1.031 41.838 40.800 0.011 0.000 1.116 42 D HN 0.743 nan 8.370 nan 0.000 0.491 43 A N 0.970 123.788 122.820 -0.004 0.000 2.340 43 A HA 0.489 4.812 4.320 0.006 0.000 0.268 43 A C -2.195 175.387 177.584 -0.004 0.000 1.100 43 A CA -1.025 51.004 52.037 -0.012 0.000 0.803 43 A CB -0.187 18.808 19.000 -0.008 0.000 1.043 43 A HN 0.318 nan 8.150 nan 0.000 0.488 44 P HA 0.108 nan 4.420 nan 0.000 0.267 44 P C -0.676 176.668 177.300 0.072 0.000 1.200 44 P CA 0.359 63.465 63.100 0.009 0.000 0.772 44 P CB 0.379 32.038 31.700 -0.068 0.000 0.855 45 K N 2.475 122.950 120.400 0.126 0.000 2.323 45 K HA 0.366 4.689 4.320 0.006 0.000 0.259 45 K C -0.570 176.161 176.600 0.218 0.000 0.947 45 K CA -1.070 55.296 56.287 0.131 0.000 0.819 45 K CB 1.570 34.103 32.500 0.054 0.000 1.109 45 K HN 0.301 nan 8.250 nan 0.000 0.429 46 L N 3.927 125.272 121.223 0.205 0.000 2.416 46 L HA 0.142 4.485 4.340 0.006 0.000 0.272 46 L C 0.405 177.296 176.870 0.035 0.000 1.161 46 L CA 0.622 55.542 54.840 0.133 0.000 0.845 46 L CB 0.169 42.302 42.059 0.124 0.000 1.119 46 L HN 0.738 nan 8.230 nan 0.000 0.464 47 L N 3.699 124.915 121.223 -0.013 0.000 2.586 47 L HA 0.381 4.724 4.340 0.006 0.000 0.204 47 L C 0.081 176.971 176.870 0.033 0.000 1.053 47 L CA -0.002 54.830 54.840 -0.013 0.000 0.856 47 L CB 0.248 42.327 42.059 0.034 0.000 1.192 47 L HN 0.615 nan 8.230 nan 0.000 0.484 48 M N -0.263 119.383 119.600 0.078 0.000 2.421 48 M HA 0.407 4.890 4.480 0.006 0.000 0.287 48 M C -1.839 174.529 176.300 0.114 0.000 1.183 48 M CA -0.533 54.824 55.300 0.095 0.000 0.916 48 M CB 2.100 34.816 32.600 0.194 0.000 1.701 48 M HN 0.069 nan 8.290 nan 0.000 0.470 49 Y N 0.542 120.829 120.300 -0.022 0.000 2.545 49 Y HA 0.799 5.352 4.550 0.005 0.000 0.348 49 Y C 0.197 176.075 175.900 -0.036 0.000 1.002 49 Y CA -1.363 56.700 58.100 -0.060 0.000 1.039 49 Y CB 1.362 39.788 38.460 -0.057 0.000 1.271 49 Y HN 0.764 nan 8.280 nan 0.000 0.467 50 S N 0.528 116.273 115.700 0.075 0.000 3.698 50 S HA -0.066 4.407 4.470 0.006 0.000 0.338 50 S C 1.001 175.579 174.600 -0.036 0.000 1.089 50 S CA 1.360 59.542 58.200 -0.031 0.000 0.991 50 S CB -1.828 61.353 63.200 -0.032 0.000 0.909 50 S HN 2.276 nan 8.310 nan 0.000 0.485 51 A N -0.876 121.949 122.820 0.008 0.000 1.691 51 A HA -0.360 3.963 4.320 0.006 0.000 0.227 51 A C 1.610 179.294 177.584 0.166 0.000 0.423 51 A CA 2.547 54.678 52.037 0.155 0.000 1.102 51 A CB -2.294 16.890 19.000 0.307 0.000 1.455 51 A HN 2.037 nan 8.150 nan 0.000 0.714 52 S N -1.943 113.779 115.700 0.037 0.000 2.666 52 S HA 0.443 4.917 4.470 0.006 0.000 0.239 52 S C 0.291 174.825 174.600 -0.110 0.000 1.031 52 S CA 0.819 59.015 58.200 -0.006 0.000 1.015 52 S CB 0.277 63.476 63.200 -0.002 0.000 0.981 52 S HN 0.864 nan 8.310 nan 0.000 0.547 53 T N 3.498 117.898 114.554 -0.256 0.000 2.728 53 T HA 0.363 4.717 4.350 0.006 0.000 0.296 53 T C -0.126 174.316 174.700 -0.430 0.000 0.940 53 T CA -0.358 61.475 62.100 -0.444 0.000 1.013 53 T CB 0.648 69.007 68.868 -0.849 0.000 0.912 53 T HN 0.347 nan 8.240 nan 0.000 0.484 54 L N 3.687 124.783 121.223 -0.213 0.000 2.455 54 L HA 0.161 4.504 4.340 0.006 0.000 0.272 54 L C 0.738 177.588 176.870 -0.033 0.000 1.174 54 L CA -0.359 54.427 54.840 -0.090 0.000 0.869 54 L CB 0.892 42.931 42.059 -0.034 0.000 1.130 54 L HN 0.637 nan 8.230 nan 0.000 0.474 55 Q N 3.261 123.097 119.800 0.060 0.000 2.352 55 Q HA 0.088 4.431 4.340 0.006 0.000 0.260 55 Q C -0.083 175.971 176.000 0.090 0.000 0.976 55 Q CA -0.168 55.740 55.803 0.175 0.000 0.881 55 Q CB 1.073 29.893 28.738 0.137 0.000 1.235 55 Q HN 0.646 nan 8.270 nan 0.000 0.419 56 S N 2.509 118.272 115.700 0.105 0.000 2.558 56 S HA 0.409 4.883 4.470 0.006 0.000 0.288 56 S C 1.080 175.701 174.600 0.034 0.000 1.318 56 S CA 0.020 58.256 58.200 0.060 0.000 1.056 56 S CB 0.631 63.867 63.200 0.060 0.000 0.853 56 S HN 1.478 nan 8.310 nan 0.000 0.505 57 G N 1.162 109.976 108.800 0.022 0.000 2.241 57 G HA2 -0.251 3.712 3.960 0.006 0.000 0.244 57 G HA3 -0.251 3.712 3.960 0.006 0.000 0.244 57 G C 0.062 174.958 174.900 -0.007 0.000 0.998 57 G CA -0.071 45.035 45.100 0.011 0.000 0.621 57 G HN 1.272 nan 8.290 nan 0.000 0.519 58 V N 4.367 124.266 119.914 -0.025 0.000 2.488 58 V HA 0.415 4.539 4.120 0.006 0.000 0.277 58 V C -0.827 175.258 176.094 -0.015 0.000 1.046 58 V CA -1.136 61.114 62.300 -0.083 0.000 0.986 58 V CB 1.066 32.793 31.823 -0.159 0.000 0.989 58 V HN 0.337 nan 8.190 nan 0.000 0.475 59 P HA -0.017 nan 4.420 nan 0.000 0.267 59 P C 0.896 178.303 177.300 0.177 0.000 1.195 59 P CA 0.206 63.381 63.100 0.124 0.000 0.773 59 P CB 0.555 32.371 31.700 0.194 0.000 0.837 60 S N 2.194 117.964 115.700 0.116 0.000 2.507 60 S HA -0.162 4.312 4.470 0.006 0.000 0.235 60 S C 1.507 176.161 174.600 0.090 0.000 0.988 60 S CA 0.390 58.644 58.200 0.089 0.000 0.944 60 S CB -0.751 62.474 63.200 0.043 0.000 0.762 60 S HN 0.620 nan 8.310 nan 0.000 0.526 61 R N -0.306 120.263 120.500 0.116 0.000 2.328 61 R HA 0.169 4.512 4.340 0.006 0.000 0.207 61 R C -0.617 175.590 176.300 -0.155 0.000 1.056 61 R CA 0.319 56.400 56.100 -0.033 0.000 1.016 61 R CB -0.553 29.686 30.300 -0.101 0.000 0.872 61 R HN 0.395 nan 8.270 nan 0.000 0.471 62 F N 1.612 121.517 119.950 -0.074 0.000 2.420 62 F HA 0.374 4.904 4.527 0.005 0.000 0.342 62 F C 0.234 175.969 175.800 -0.108 0.000 1.113 62 F CA -0.748 57.187 58.000 -0.109 0.000 1.059 62 F CB 1.874 40.825 39.000 -0.082 0.000 1.128 62 F HN 0.033 nan 8.300 nan 0.000 0.475 63 S N 1.215 116.914 115.700 -0.001 0.000 2.549 63 S HA 0.907 5.380 4.470 0.006 0.000 0.280 63 S C -0.639 173.914 174.600 -0.078 0.000 1.109 63 S CA -0.881 57.299 58.200 -0.033 0.000 0.905 63 S CB 1.745 64.911 63.200 -0.057 0.000 1.081 63 S HN 0.913 nan 8.310 nan 0.000 0.477 64 G N 0.131 108.913 108.800 -0.031 0.000 2.452 64 G HA2 0.680 4.643 3.960 0.006 0.000 0.324 64 G HA3 0.680 4.643 3.960 0.006 0.000 0.324 64 G C -0.922 174.008 174.900 0.049 0.000 1.214 64 G CA -0.701 44.408 45.100 0.016 0.000 0.947 64 G HN 1.096 nan 8.290 nan 0.000 0.478 65 S N -0.008 115.752 115.700 0.100 0.000 2.579 65 S HA 0.911 5.384 4.470 0.006 0.000 0.272 65 S C -0.182 174.482 174.600 0.108 0.000 1.141 65 S CA 0.643 58.883 58.200 0.067 0.000 0.843 65 S CB 1.510 64.712 63.200 0.003 0.000 1.122 65 S HN 2.593 nan 8.310 nan 0.000 0.468 66 G N 1.074 109.873 108.800 -0.001 0.000 2.459 66 G HA2 0.387 4.351 3.960 0.006 0.000 0.685 66 G HA3 0.387 4.351 3.960 0.006 0.000 0.685 66 G C -0.703 174.024 174.900 -0.287 0.000 1.303 66 G CA -0.073 44.902 45.100 -0.207 0.000 0.907 66 G HN 1.603 nan 8.290 nan 0.000 0.632 67 S N -0.727 114.613 115.700 -0.601 0.000 2.552 67 S HA 0.840 5.313 4.470 0.006 0.000 0.272 67 S C 0.970 175.320 174.600 -0.417 0.000 1.150 67 S CA 1.385 59.371 58.200 -0.357 0.000 0.849 67 S CB 1.014 64.147 63.200 -0.112 0.000 1.113 67 S HN 3.007 nan 8.310 nan 0.000 0.458 68 G N 2.648 111.402 108.800 -0.076 0.000 4.163 68 G HA2 -0.328 3.635 3.960 0.006 0.000 0.300 68 G HA3 -0.328 3.635 3.960 0.006 0.000 0.300 68 G C 0.894 175.838 174.900 0.073 0.000 1.488 68 G CA 1.362 46.461 45.100 -0.001 0.000 1.052 68 G HN 1.985 nan 8.290 nan 0.000 0.687 69 T N -1.783 112.721 114.554 -0.084 0.000 2.986 69 T HA 0.527 4.880 4.350 0.006 0.000 0.264 69 T C 0.440 175.139 174.700 -0.001 0.000 0.964 69 T CA 1.205 63.337 62.100 0.053 0.000 0.895 69 T CB 1.119 70.007 68.868 0.033 0.000 1.163 69 T HN 0.736 nan 8.240 nan 0.000 0.517 70 E N 0.302 120.327 120.200 -0.292 0.000 2.185 70 E HA 0.574 4.928 4.350 0.006 0.000 0.261 70 E C -1.714 174.606 176.600 -0.467 0.000 0.879 70 E CA -0.916 55.368 56.400 -0.194 0.000 0.756 70 E CB 0.951 30.581 29.700 -0.118 0.000 1.152 70 E HN 0.266 nan 8.360 nan 0.000 0.416 71 F N 1.515 121.537 119.950 0.120 0.000 2.546 71 F HA 0.520 5.051 4.527 0.005 0.000 0.320 71 F C 0.048 176.020 175.800 0.287 0.000 1.076 71 F CA -0.573 57.546 58.000 0.198 0.000 0.928 71 F CB 2.635 41.766 39.000 0.219 0.000 1.189 71 F HN 0.178 nan 8.300 nan 0.000 0.465 72 T N 3.149 117.939 114.554 0.394 0.000 2.952 72 T HA 0.525 4.878 4.350 0.006 0.000 0.305 72 T C -1.772 172.889 174.700 -0.065 0.000 1.064 72 T CA -0.487 61.713 62.100 0.167 0.000 1.008 72 T CB 1.845 70.731 68.868 0.029 0.000 1.078 72 T HN 0.427 nan 8.240 nan 0.000 0.459 73 L N 2.983 123.900 121.223 -0.510 0.000 2.313 73 L HA 0.769 5.112 4.340 0.006 0.000 0.283 73 L C -0.568 175.987 176.870 -0.525 0.000 1.013 73 L CA 0.176 54.530 54.840 -0.809 0.000 0.816 73 L CB 1.562 42.557 42.059 -1.774 0.000 1.236 73 L HN 0.660 nan 8.230 nan 0.000 0.419 74 T N 6.330 120.658 114.554 -0.375 0.000 2.841 74 T HA 0.622 4.975 4.350 0.006 0.000 0.283 74 T C -0.329 174.133 174.700 -0.398 0.000 1.000 74 T CA -0.198 61.705 62.100 -0.329 0.000 0.977 74 T CB 1.127 69.864 68.868 -0.218 0.000 0.979 74 T HN 0.436 nan 8.240 nan 0.000 0.446 75 I N 2.492 122.777 120.570 -0.475 0.000 2.382 75 I HA 0.289 4.462 4.170 0.006 0.000 0.285 75 I C 0.042 175.911 176.117 -0.413 0.000 1.007 75 I CA -0.698 60.218 61.300 -0.641 0.000 1.142 75 I CB 1.603 39.103 38.000 -0.833 0.000 1.289 75 I HN 0.504 nan 8.210 nan 0.000 0.453 76 S N 4.994 120.497 115.700 -0.328 0.000 2.473 76 S HA 0.534 5.007 4.470 0.006 0.000 0.312 76 S C 0.552 175.048 174.600 -0.175 0.000 1.087 76 S CA -0.495 57.581 58.200 -0.207 0.000 1.077 76 S CB 0.745 63.857 63.200 -0.147 0.000 1.065 76 S HN 1.049 nan 8.310 nan 0.000 0.510 77 G N 3.330 112.035 108.800 -0.158 0.000 2.929 77 G HA2 -0.168 3.796 3.960 0.006 0.000 0.335 77 G HA3 -0.168 3.796 3.960 0.006 0.000 0.335 77 G C -0.408 174.414 174.900 -0.129 0.000 1.054 77 G CA -0.920 44.115 45.100 -0.108 0.000 1.067 77 G HN 0.602 nan 8.290 nan 0.000 0.472 78 L N 0.528 121.673 121.223 -0.130 0.000 2.476 78 L HA 0.548 4.892 4.340 0.006 0.000 0.264 78 L C 0.788 177.660 176.870 0.003 0.000 1.224 78 L CA -0.000 54.752 54.840 -0.145 0.000 0.821 78 L CB 0.927 42.855 42.059 -0.219 0.000 1.101 78 L HN 0.688 nan 8.230 nan 0.000 0.488 79 Q N 0.376 120.213 119.800 0.060 0.000 2.544 79 Q HA 0.349 4.692 4.340 0.006 0.000 0.291 79 Q C -2.099 174.093 176.000 0.319 0.000 1.068 79 Q CA -1.446 54.452 55.803 0.158 0.000 0.785 79 Q CB 2.026 30.837 28.738 0.121 0.000 1.481 79 Q HN 0.039 nan 8.270 nan 0.000 0.430 80 P HA -0.165 nan 4.420 nan 0.000 0.216 80 P C -0.260 177.257 177.300 0.362 0.000 1.153 80 P CA 1.515 64.788 63.100 0.288 0.000 0.858 80 P CB 0.358 32.135 31.700 0.127 0.000 0.789 81 E N -0.874 119.478 120.200 0.252 0.000 2.418 81 E HA -0.116 4.237 4.350 0.006 0.000 0.197 81 E C 1.179 177.940 176.600 0.268 0.000 1.026 81 E CA 0.758 57.293 56.400 0.226 0.000 0.862 81 E CB -0.916 28.883 29.700 0.164 0.000 0.799 81 E HN 0.322 nan 8.360 nan 0.000 0.518 82 D N -0.035 120.527 120.400 0.269 0.000 2.347 82 D HA -0.042 4.602 4.640 0.006 0.000 0.215 82 D C -0.406 175.951 176.300 0.095 0.000 0.976 82 D CA 0.382 54.495 54.000 0.188 0.000 0.884 82 D CB -0.062 40.713 40.800 -0.043 0.000 0.915 82 D HN 0.166 nan 8.370 nan 0.000 0.526 83 F N 0.898 120.966 119.950 0.195 0.000 2.438 83 F HA 0.480 5.011 4.527 0.006 0.000 0.360 83 F C 0.883 176.780 175.800 0.161 0.000 1.118 83 F CA -0.393 57.721 58.000 0.190 0.000 1.164 83 F CB 0.658 39.740 39.000 0.137 0.000 1.131 83 F HN -0.162 nan 8.300 nan 0.000 0.527 84 A N 1.645 124.623 122.820 0.262 0.000 2.809 84 A HA 0.774 5.097 4.320 0.006 0.000 0.310 84 A C -0.954 176.634 177.584 0.006 0.000 1.138 84 A CA -0.823 51.263 52.037 0.081 0.000 0.610 84 A CB 0.576 19.529 19.000 -0.078 0.000 1.432 84 A HN 0.329 nan 8.150 nan 0.000 0.597 85 T N 0.654 115.118 114.554 -0.150 0.000 2.823 85 T HA 0.664 5.018 4.350 0.006 0.000 0.279 85 T C -1.513 172.977 174.700 -0.350 0.000 0.998 85 T CA 0.182 62.199 62.100 -0.138 0.000 0.994 85 T CB 0.607 69.452 68.868 -0.038 0.000 0.960 85 T HN 0.363 nan 8.240 nan 0.000 0.448 86 Y N 1.226 121.490 120.300 -0.058 0.000 2.393 86 Y HA 0.605 5.159 4.550 0.005 0.000 0.341 86 Y C -0.696 175.211 175.900 0.012 0.000 0.988 86 Y CA -1.092 57.081 58.100 0.123 0.000 1.078 86 Y CB 1.427 39.996 38.460 0.182 0.000 1.203 86 Y HN 0.588 nan 8.280 nan 0.000 0.453 87 Y N 1.188 121.788 120.300 0.501 0.000 2.499 87 Y HA 0.599 5.153 4.550 0.006 0.000 0.347 87 Y C -0.076 176.013 175.900 0.316 0.000 0.987 87 Y CA -1.484 56.852 58.100 0.393 0.000 1.044 87 Y CB 1.566 40.224 38.460 0.331 0.000 1.245 87 Y HN 0.764 nan 8.280 nan 0.000 0.461 88 c N 1.224 119.882 118.600 0.097 0.000 2.399 88 c HA 0.874 5.448 4.570 0.006 0.000 0.348 88 c C -0.711 173.284 174.090 -0.159 0.000 1.183 88 c CA -0.664 55.375 56.329 -0.483 0.000 2.023 88 c CB 1.426 43.243 42.510 -1.156 0.000 2.361 88 c HN 0.910 nan 8.230 nan 0.000 0.521 89 Q N 1.159 120.771 119.800 -0.314 0.000 2.309 89 Q HA 0.411 4.755 4.340 0.006 0.000 0.273 89 Q C -1.466 174.282 176.000 -0.421 0.000 1.040 89 Q CA -0.213 55.343 55.803 -0.411 0.000 0.834 89 Q CB 1.892 30.266 28.738 -0.607 0.000 1.345 89 Q HN 1.091 nan 8.270 nan 0.000 0.414 90 H N 2.834 121.671 119.070 -0.389 0.000 2.472 90 H HA 0.445 5.004 4.556 0.005 0.000 0.335 90 H C -0.551 174.496 175.328 -0.468 0.000 1.136 90 H CA -0.707 55.136 56.048 -0.342 0.000 1.264 90 H CB 1.022 30.659 29.762 -0.209 0.000 1.486 90 H HN 0.513 nan 8.280 nan 0.000 0.517 91 L N 2.978 123.964 121.223 -0.394 0.000 3.289 91 L HA 0.199 4.542 4.340 0.006 0.000 0.291 91 L C 1.442 178.104 176.870 -0.347 0.000 1.279 91 L CA -0.083 54.237 54.840 -0.867 0.000 1.025 91 L CB 0.024 41.702 42.059 -0.635 0.000 1.413 91 L HN 0.697 nan 8.230 nan 0.000 0.593 92 K N 2.568 123.022 120.400 0.089 0.000 2.025 92 K HA -0.046 4.277 4.320 0.006 0.000 0.207 92 K C 0.820 177.313 176.600 -0.179 0.000 1.049 92 K CA 1.349 57.547 56.287 -0.148 0.000 0.933 92 K CB 0.391 32.866 32.500 -0.041 0.000 0.714 92 K HN 0.498 nan 8.250 nan 0.000 0.438 93 R N -2.485 118.085 120.500 0.115 0.000 2.728 93 R HA 0.209 4.552 4.340 0.006 0.000 0.274 93 R C -1.280 175.056 176.300 0.061 0.000 1.032 93 R CA -0.969 55.086 56.100 -0.074 0.000 0.866 93 R CB 0.099 30.334 30.300 -0.109 0.000 1.263 93 R HN -0.176 nan 8.270 nan 0.000 0.475 94 Y N 1.209 121.491 120.300 -0.030 0.000 2.346 94 Y HA 0.361 4.914 4.550 0.005 0.000 0.330 94 Y C -1.531 174.347 175.900 -0.037 0.000 1.178 94 Y CA -1.877 56.110 58.100 -0.188 0.000 1.331 94 Y CB 0.101 38.395 38.460 -0.278 0.000 1.253 94 Y HN 0.459 nan 8.280 nan 0.000 0.529 95 P HA 0.183 nan 4.420 nan 0.000 0.286 95 P C -1.311 176.088 177.300 0.165 0.000 1.261 95 P CA -0.462 62.687 63.100 0.083 0.000 0.821 95 P CB 0.871 32.599 31.700 0.047 0.000 1.013 96 Y N 0.193 120.489 120.300 -0.008 0.000 2.397 96 Y HA 0.314 4.867 4.550 0.005 0.000 0.335 96 Y C 1.313 177.037 175.900 -0.294 0.000 1.213 96 Y CA -0.003 57.856 58.100 -0.402 0.000 1.391 96 Y CB 0.361 38.587 38.460 -0.390 0.000 1.293 96 Y HN 0.265 nan 8.280 nan 0.000 0.557 97 T N 3.822 118.206 114.554 -0.283 0.000 2.912 97 T HA 0.570 4.923 4.350 0.006 0.000 0.299 97 T C -1.125 173.473 174.700 -0.169 0.000 1.052 97 T CA -0.597 61.491 62.100 -0.020 0.000 0.996 97 T CB 0.714 69.698 68.868 0.194 0.000 1.070 97 T HN 0.167 nan 8.240 nan 0.000 0.465 98 F N 0.854 120.816 119.950 0.020 0.000 2.440 98 F HA 0.669 5.199 4.527 0.006 0.000 0.328 98 F C 1.275 177.136 175.800 0.102 0.000 1.070 98 F CA -0.705 57.318 58.000 0.038 0.000 1.011 98 F CB 0.867 39.861 39.000 -0.009 0.000 1.226 98 F HN 0.668 nan 8.300 nan 0.000 0.491 99 G N 0.131 109.126 108.800 0.324 0.000 2.634 99 G HA2 0.309 4.272 3.960 0.006 0.000 0.255 99 G HA3 0.309 4.272 3.960 0.006 0.000 0.255 99 G C 0.243 175.334 174.900 0.318 0.000 1.205 99 G CA -0.540 44.702 45.100 0.236 0.000 0.884 99 G HN 0.744 nan 8.290 nan 0.000 0.549 100 Q N -0.573 119.340 119.800 0.189 0.000 2.437 100 Q HA 0.359 4.703 4.340 0.006 0.000 0.210 100 Q C 1.122 177.162 176.000 0.066 0.000 0.972 100 Q CA 0.582 56.481 55.803 0.160 0.000 0.903 100 Q CB -0.201 28.586 28.738 0.082 0.000 0.967 100 Q HN 1.577 nan 8.270 nan 0.000 0.486 101 G N -1.112 107.622 108.800 -0.110 0.000 2.662 101 G HA2 0.013 3.976 3.960 0.006 0.000 0.686 101 G HA3 0.013 3.976 3.960 0.006 0.000 0.686 101 G C -0.782 173.915 174.900 -0.339 0.000 1.271 101 G CA -0.516 44.217 45.100 -0.612 0.000 0.816 101 G HN 0.195 nan 8.290 nan 0.000 0.608 102 T N 0.947 115.317 114.554 -0.307 0.000 3.050 102 T HA 0.439 4.792 4.350 0.006 0.000 0.310 102 T C -0.080 174.572 174.700 -0.080 0.000 0.978 102 T CA -0.642 61.356 62.100 -0.170 0.000 1.013 102 T CB 1.470 70.335 68.868 -0.006 0.000 1.000 102 T HN 0.705 nan 8.240 nan 0.000 0.447 103 K N 3.926 124.234 120.400 -0.154 0.000 2.284 103 K HA 0.335 4.659 4.320 0.006 0.000 0.287 103 K C -0.415 176.316 176.600 0.218 0.000 1.081 103 K CA -0.722 55.611 56.287 0.076 0.000 0.910 103 K CB 0.382 32.992 32.500 0.183 0.000 1.088 103 K HN 0.356 nan 8.250 nan 0.000 0.478 104 L N 5.631 127.007 121.223 0.255 0.000 2.270 104 L HA 0.304 4.647 4.340 0.006 0.000 0.286 104 L C -0.616 176.507 176.870 0.422 0.000 1.059 104 L CA 0.191 55.186 54.840 0.259 0.000 0.839 104 L CB 0.529 42.682 42.059 0.157 0.000 1.221 104 L HN 0.789 nan 8.230 nan 0.000 0.431 105 E N 4.016 124.499 120.200 0.471 0.000 2.243 105 E HA 0.484 4.838 4.350 0.006 0.000 0.260 105 E C -0.499 176.461 176.600 0.600 0.000 0.985 105 E CA -0.972 55.753 56.400 0.541 0.000 0.858 105 E CB 2.298 32.249 29.700 0.418 0.000 1.210 105 E HN 0.525 nan 8.360 nan 0.000 0.411 106 I N 1.076 121.784 120.570 0.229 0.000 2.519 106 I HA 0.074 4.248 4.170 0.006 0.000 0.287 106 I C 0.520 176.760 176.117 0.206 0.000 1.047 106 I CA -0.069 61.210 61.300 -0.034 0.000 1.381 106 I CB 1.251 38.967 38.000 -0.474 0.000 1.417 106 I HN 0.270 nan 8.210 nan 0.000 0.540 107 S N 6.370 122.160 115.700 0.149 0.000 2.586 107 S HA 0.585 5.058 4.470 0.006 0.000 0.274 107 S C -0.365 174.114 174.600 -0.201 0.000 1.281 107 S CA -0.461 57.809 58.200 0.117 0.000 1.035 107 S CB 0.808 64.087 63.200 0.131 0.000 0.962 107 S HN 0.714 nan 8.310 nan 0.000 0.512 108 R N 1.139 121.337 120.500 -0.503 0.000 2.728 108 R HA 0.293 4.637 4.340 0.006 0.000 0.274 108 R C -1.222 174.821 176.300 -0.428 0.000 1.030 108 R CA -0.574 55.165 56.100 -0.602 0.000 0.876 108 R CB 0.609 30.356 30.300 -0.921 0.000 1.259 108 R HN 0.745 nan 8.270 nan 0.000 0.468 109 T N 0.212 114.629 114.554 -0.228 0.000 2.916 109 T HA 0.223 4.576 4.350 0.006 0.000 0.303 109 T C 0.700 175.405 174.700 0.009 0.000 1.025 109 T CA -0.670 61.388 62.100 -0.070 0.000 1.142 109 T CB 0.850 69.696 68.868 -0.037 0.000 0.947 109 T HN 0.301 nan 8.240 nan 0.000 0.544 110 V N 2.114 122.101 119.914 0.121 0.000 2.843 110 V HA 0.349 4.472 4.120 0.006 0.000 0.305 110 V C 0.793 177.016 176.094 0.214 0.000 1.120 110 V CA 0.341 62.782 62.300 0.234 0.000 1.254 110 V CB -0.423 31.489 31.823 0.148 0.000 0.901 110 V HN 1.255 nan 8.190 nan 0.000 0.503 111 A N 4.534 127.552 122.820 0.331 0.000 2.411 111 A HA 0.789 5.112 4.320 0.006 0.000 0.285 111 A C 0.071 177.835 177.584 0.299 0.000 1.129 111 A CA -0.093 52.099 52.037 0.257 0.000 0.736 111 A CB 0.979 20.112 19.000 0.222 0.000 1.186 111 A HN 1.460 nan 8.150 nan 0.000 0.445 112 A N 4.349 127.296 122.820 0.212 0.000 2.483 112 A HA 0.593 4.917 4.320 0.006 0.000 0.238 112 A C -2.161 175.454 177.584 0.052 0.000 1.070 112 A CA -0.695 51.440 52.037 0.164 0.000 0.770 112 A CB -0.332 18.727 19.000 0.097 0.000 1.008 112 A HN 0.587 nan 8.150 nan 0.000 0.497 113 P HA 0.250 nan 4.420 nan 0.000 0.288 113 P C -0.717 176.513 177.300 -0.117 0.000 1.267 113 P CA -0.376 62.691 63.100 -0.055 0.000 0.815 113 P CB 1.314 32.852 31.700 -0.270 0.000 0.989 114 S N 1.418 117.051 115.700 -0.112 0.000 2.448 114 S HA 0.237 4.710 4.470 0.006 0.000 0.279 114 S C 0.310 174.540 174.600 -0.618 0.000 1.195 114 S CA -0.452 57.535 58.200 -0.355 0.000 1.051 114 S CB -0.020 63.045 63.200 -0.225 0.000 0.948 114 S HN 0.202 nan 8.310 nan 0.000 0.493 115 V N 5.533 125.036 119.914 -0.686 0.000 2.370 115 V HA 0.548 4.671 4.120 0.006 0.000 0.279 115 V C -0.602 175.068 176.094 -0.707 0.000 1.029 115 V CA -0.500 61.470 62.300 -0.549 0.000 0.870 115 V CB 0.122 31.760 31.823 -0.308 0.000 0.984 115 V HN 0.679 nan 8.190 nan 0.000 0.451 116 F N 4.199 124.108 119.950 -0.068 0.000 2.611 116 F HA 0.731 5.259 4.527 0.003 0.000 0.324 116 F C -0.158 175.522 175.800 -0.201 0.000 1.061 116 F CA -1.132 56.764 58.000 -0.173 0.000 0.954 116 F CB 1.941 40.789 39.000 -0.253 0.000 1.301 116 F HN 0.289 nan 8.300 nan 0.000 0.482 117 I N 1.241 121.738 120.570 -0.121 0.000 2.656 117 I HA 0.495 4.668 4.170 0.006 0.000 0.292 117 I C -1.903 174.016 176.117 -0.329 0.000 1.144 117 I CA -0.621 60.645 61.300 -0.057 0.000 1.038 117 I CB 1.612 39.724 38.000 0.187 0.000 1.244 117 I HN 0.409 nan 8.210 nan 0.000 0.420 118 F N 7.567 127.565 119.950 0.082 0.000 2.449 118 F HA 0.572 5.103 4.527 0.007 0.000 0.342 118 F C -2.309 173.388 175.800 -0.172 0.000 1.127 118 F CA -2.169 55.788 58.000 -0.070 0.000 0.975 118 F CB 1.299 40.287 39.000 -0.019 0.000 1.146 118 F HN 0.213 nan 8.300 nan 0.000 0.444 119 P HA 0.204 nan 4.420 nan 0.000 0.276 119 P C -2.470 174.749 177.300 -0.136 0.000 1.252 119 P CA -1.227 61.644 63.100 -0.381 0.000 0.802 119 P CB 0.040 31.306 31.700 -0.724 0.000 1.035 120 P HA -0.003 nan 4.420 nan 0.000 0.269 120 P C -0.298 176.919 177.300 -0.139 0.000 1.215 120 P CA 0.173 63.142 63.100 -0.220 0.000 0.780 120 P CB 0.289 31.723 31.700 -0.442 0.000 0.898 121 S N 0.417 116.050 115.700 -0.111 0.000 2.601 121 S HA 0.137 4.610 4.470 0.006 0.000 0.271 121 S C 0.868 175.430 174.600 -0.063 0.000 1.305 121 S CA -0.480 57.677 58.200 -0.073 0.000 1.022 121 S CB 0.551 63.710 63.200 -0.067 0.000 0.940 121 S HN 0.353 nan 8.310 nan 0.000 0.525 122 D N 1.316 121.695 120.400 -0.034 0.000 2.178 122 D HA -0.086 4.558 4.640 0.006 0.000 0.202 122 D C 1.757 178.041 176.300 -0.027 0.000 0.974 122 D CA 1.313 55.302 54.000 -0.018 0.000 0.841 122 D CB -0.116 40.683 40.800 -0.001 0.000 0.953 122 D HN 0.794 nan 8.370 nan 0.000 0.478 123 E N 0.748 120.929 120.200 -0.032 0.000 2.077 123 E HA -0.216 4.138 4.350 0.006 0.000 0.193 123 E C 2.091 178.666 176.600 -0.042 0.000 0.989 123 E CA 0.716 57.096 56.400 -0.033 0.000 0.800 123 E CB -0.132 29.547 29.700 -0.036 0.000 0.746 123 E HN 0.325 nan 8.360 nan 0.000 0.452 124 Q N 0.924 120.689 119.800 -0.058 0.000 2.083 124 Q HA -0.134 4.210 4.340 0.006 0.000 0.198 124 Q C 2.354 178.313 176.000 -0.069 0.000 0.969 124 Q CA 0.771 56.532 55.803 -0.069 0.000 0.838 124 Q CB 0.022 28.705 28.738 -0.093 0.000 0.900 124 Q HN 0.288 nan 8.270 nan 0.000 0.436 125 L N 0.839 122.018 121.223 -0.074 0.000 2.043 125 L HA -0.229 4.114 4.340 0.006 0.000 0.212 125 L C 2.631 179.484 176.870 -0.029 0.000 1.075 125 L CA 1.531 56.335 54.840 -0.060 0.000 0.752 125 L CB -0.510 41.526 42.059 -0.039 0.000 0.891 125 L HN 0.220 nan 8.230 nan 0.000 0.432 126 K N 0.223 120.609 120.400 -0.022 0.000 2.281 126 K HA -0.189 4.135 4.320 0.006 0.000 0.203 126 K C 2.116 178.707 176.600 -0.016 0.000 1.046 126 K CA 1.544 57.823 56.287 -0.013 0.000 0.938 126 K CB 0.005 32.497 32.500 -0.012 0.000 0.737 126 K HN 0.410 nan 8.250 nan 0.000 0.458 127 S N -1.869 113.816 115.700 -0.025 0.000 2.528 127 S HA 0.137 4.611 4.470 0.006 0.000 0.219 127 S C 1.303 175.889 174.600 -0.023 0.000 0.985 127 S CA 0.478 58.663 58.200 -0.024 0.000 0.914 127 S CB 0.581 63.763 63.200 -0.030 0.000 0.776 127 S HN 0.495 nan 8.310 nan 0.000 0.526 128 G N 0.659 109.444 108.800 -0.025 0.000 2.231 128 G HA2 -0.164 3.800 3.960 0.006 0.000 0.206 128 G HA3 -0.164 3.800 3.960 0.006 0.000 0.206 128 G C 0.205 175.087 174.900 -0.030 0.000 0.996 128 G CA 0.052 45.140 45.100 -0.020 0.000 0.645 128 G HN 1.156 nan 8.290 nan 0.000 0.498 129 T N -1.553 112.969 114.554 -0.053 0.000 2.942 129 T HA 0.892 5.245 4.350 0.006 0.000 0.289 129 T C -0.290 174.330 174.700 -0.134 0.000 1.044 129 T CA 0.141 62.196 62.100 -0.075 0.000 1.023 129 T CB 2.498 71.325 68.868 -0.070 0.000 1.123 129 T HN 1.782 nan 8.240 nan 0.000 0.512 130 A N 1.115 123.822 122.820 -0.187 0.000 2.375 130 A HA 0.705 5.028 4.320 0.006 0.000 0.295 130 A C -0.342 177.060 177.584 -0.302 0.000 1.066 130 A CA -0.784 51.046 52.037 -0.345 0.000 0.722 130 A CB 1.391 20.017 19.000 -0.623 0.000 1.206 130 A HN 0.723 nan 8.150 nan 0.000 0.435 131 S N 1.113 116.653 115.700 -0.267 0.000 2.498 131 S HA 0.564 5.038 4.470 0.006 0.000 0.317 131 S C -0.380 174.107 174.600 -0.187 0.000 1.090 131 S CA -0.432 57.646 58.200 -0.203 0.000 1.089 131 S CB 1.309 64.430 63.200 -0.131 0.000 0.997 131 S HN 0.627 nan 8.310 nan 0.000 0.470 132 V N 4.174 123.969 119.914 -0.200 0.000 2.435 132 V HA 0.534 4.657 4.120 0.006 0.000 0.290 132 V C -0.240 175.908 176.094 0.090 0.000 1.030 132 V CA -0.643 61.627 62.300 -0.049 0.000 0.881 132 V CB 1.597 33.372 31.823 -0.079 0.000 0.983 132 V HN 0.628 nan 8.190 nan 0.000 0.445 133 V N 3.808 123.919 119.914 0.329 0.000 2.495 133 V HA 0.447 4.570 4.120 0.006 0.000 0.298 133 V C -0.263 176.205 176.094 0.623 0.000 1.031 133 V CA -0.493 62.075 62.300 0.447 0.000 0.871 133 V CB 1.843 33.850 31.823 0.308 0.000 0.988 133 V HN 1.025 nan 8.190 nan 0.000 0.432 134 c N 6.807 125.764 118.600 0.594 0.000 2.345 134 c HA 0.797 5.371 4.570 0.006 0.000 0.323 134 c C -0.695 173.567 174.090 0.285 0.000 1.276 134 c CA -0.603 55.930 56.329 0.340 0.000 1.543 134 c CB 0.553 43.067 42.510 0.006 0.000 2.211 134 c HN 0.833 nan 8.230 nan 0.000 0.493 135 L N 6.904 128.293 121.223 0.277 0.000 2.319 135 L HA 0.678 5.021 4.340 0.006 0.000 0.281 135 L C -1.117 175.858 176.870 0.175 0.000 1.005 135 L CA -0.164 54.855 54.840 0.297 0.000 0.828 135 L CB 1.193 43.541 42.059 0.482 0.000 1.227 135 L HN 0.611 nan 8.230 nan 0.000 0.415 136 L N 5.838 127.153 121.223 0.155 0.000 2.287 136 L HA 0.433 4.776 4.340 0.006 0.000 0.280 136 L C 0.264 177.306 176.870 0.288 0.000 1.055 136 L CA 0.321 55.221 54.840 0.100 0.000 0.863 136 L CB 0.306 42.369 42.059 0.006 0.000 1.245 136 L HN 0.642 nan 8.230 nan 0.000 0.432 137 N N 2.343 121.167 118.700 0.206 0.000 2.498 137 N HA 0.159 4.903 4.740 0.006 0.000 0.287 137 N C -0.445 175.181 175.510 0.192 0.000 1.097 137 N CA -0.605 52.582 53.050 0.227 0.000 0.973 137 N CB 0.581 39.243 38.487 0.291 0.000 1.153 137 N HN 0.540 nan 8.380 nan 0.000 0.472 138 N N 1.703 120.457 118.700 0.090 0.000 2.607 138 N HA -0.234 4.510 4.740 0.006 0.000 0.285 138 N C -1.373 174.197 175.510 0.099 0.000 1.151 138 N CA 0.925 53.988 53.050 0.022 0.000 0.749 138 N CB -1.103 37.413 38.487 0.049 0.000 0.923 138 N HN 0.383 nan 8.380 nan 0.000 0.552 139 F N -1.092 118.895 119.950 0.062 0.000 2.679 139 F HA 0.897 5.426 4.527 0.005 0.000 0.341 139 F C -0.518 175.439 175.800 0.261 0.000 1.095 139 F CA -1.454 56.572 58.000 0.044 0.000 1.004 139 F CB 1.349 40.191 39.000 -0.264 0.000 1.388 139 F HN 0.072 nan 8.300 nan 0.000 0.505 140 Y N 0.951 121.540 120.300 0.481 0.000 2.452 140 Y HA 0.378 4.931 4.550 0.005 0.000 0.323 140 Y C -3.021 173.146 175.900 0.445 0.000 1.244 140 Y CA -2.150 56.200 58.100 0.418 0.000 1.158 140 Y CB 1.592 40.211 38.460 0.264 0.000 1.332 140 Y HN 0.563 nan 8.280 nan 0.000 0.456 141 P HA 0.044 nan 4.420 nan 0.000 0.273 141 P C 0.122 177.278 177.300 -0.240 0.000 1.258 141 P CA 0.215 62.973 63.100 -0.570 0.000 0.802 141 P CB 1.030 32.536 31.700 -0.323 0.000 1.040 142 R N 0.884 120.993 120.500 -0.652 0.000 2.066 142 R HA -0.125 4.218 4.340 0.006 0.000 0.232 142 R C 0.825 177.082 176.300 -0.072 0.000 1.131 142 R CA 1.400 57.096 56.100 -0.675 0.000 0.955 142 R CB -1.397 28.222 30.300 -1.135 0.000 0.851 142 R HN 0.644 nan 8.270 nan 0.000 0.432 143 E N 0.384 120.500 120.200 -0.140 0.000 2.414 143 E HA 0.346 4.700 4.350 0.006 0.000 0.263 143 E C -0.997 175.596 176.600 -0.011 0.000 1.000 143 E CA 0.238 56.593 56.400 -0.075 0.000 0.914 143 E CB 0.879 30.506 29.700 -0.121 0.000 0.948 143 E HN 0.384 nan 8.360 nan 0.000 0.444 144 A N 3.144 125.925 122.820 -0.066 0.000 2.594 144 A HA 0.515 4.838 4.320 0.006 0.000 0.295 144 A C -1.316 176.202 177.584 -0.109 0.000 1.071 144 A CA -0.983 50.970 52.037 -0.141 0.000 0.685 144 A CB 1.956 20.675 19.000 -0.467 0.000 1.285 144 A HN 0.616 nan 8.150 nan 0.000 0.405 145 K N 1.670 122.004 120.400 -0.111 0.000 2.507 145 K HA 0.609 4.932 4.320 0.006 0.000 0.253 145 K C -1.501 175.035 176.600 -0.106 0.000 0.969 145 K CA -0.358 55.879 56.287 -0.084 0.000 0.908 145 K CB 1.318 33.778 32.500 -0.066 0.000 1.127 145 K HN 0.513 nan 8.250 nan 0.000 0.437 146 V N 4.113 123.970 119.914 -0.095 0.000 2.472 146 V HA 0.387 4.510 4.120 0.006 0.000 0.290 146 V C -0.459 175.565 176.094 -0.118 0.000 1.037 146 V CA -0.666 61.546 62.300 -0.146 0.000 0.908 146 V CB 1.419 33.161 31.823 -0.135 0.000 0.985 146 V HN 0.776 nan 8.190 nan 0.000 0.454 147 Q N 2.789 122.472 119.800 -0.194 0.000 2.289 147 Q HA 0.397 4.740 4.340 0.006 0.000 0.270 147 Q C -1.800 174.108 176.000 -0.154 0.000 1.038 147 Q CA -0.504 55.244 55.803 -0.091 0.000 0.812 147 Q CB 2.714 31.427 28.738 -0.042 0.000 1.300 147 Q HN 0.747 nan 8.270 nan 0.000 0.427 148 W N 2.341 123.661 121.300 0.033 0.000 2.365 148 W HA 0.421 5.084 4.660 0.006 0.000 0.316 148 W C -0.041 176.489 176.519 0.017 0.000 1.164 148 W CA -0.364 57.010 57.345 0.049 0.000 1.204 148 W CB 1.059 30.572 29.460 0.088 0.000 1.213 148 W HN 0.206 nan 8.180 nan 0.000 0.539 149 K N 2.709 123.244 120.400 0.224 0.000 2.545 149 K HA 0.471 4.795 4.320 0.006 0.000 0.252 149 K C -1.328 175.278 176.600 0.010 0.000 0.948 149 K CA -0.928 55.405 56.287 0.075 0.000 0.827 149 K CB 2.130 34.627 32.500 -0.004 0.000 1.128 149 K HN 0.133 nan 8.250 nan 0.000 0.429 150 V N 3.570 123.434 119.914 -0.083 0.000 2.333 150 V HA 0.091 4.215 4.120 0.006 0.000 0.274 150 V C 0.091 175.936 176.094 -0.414 0.000 1.028 150 V CA -0.378 61.723 62.300 -0.331 0.000 0.851 150 V CB 0.738 32.376 31.823 -0.308 0.000 1.000 150 V HN 0.879 nan 8.190 nan 0.000 0.456 151 D N 4.257 124.411 120.400 -0.409 0.000 2.746 151 D HA -0.242 4.401 4.640 0.006 0.000 0.236 151 D C 0.977 177.151 176.300 -0.209 0.000 1.129 151 D CA 1.203 55.019 54.000 -0.307 0.000 0.691 151 D CB -1.006 39.582 40.800 -0.353 0.000 1.077 151 D HN 1.069 nan 8.370 nan 0.000 0.432 152 N N -1.922 116.679 118.700 -0.165 0.000 2.708 152 N HA -0.308 4.436 4.740 0.006 0.000 0.251 152 N C -0.268 175.184 175.510 -0.096 0.000 1.123 152 N CA 0.790 53.775 53.050 -0.108 0.000 0.739 152 N CB -0.510 37.922 38.487 -0.090 0.000 1.113 152 N HN 0.424 nan 8.380 nan 0.000 0.561 153 A N 1.245 123.992 122.820 -0.122 0.000 2.412 153 A HA 0.471 4.794 4.320 0.006 0.000 0.334 153 A C 0.200 177.758 177.584 -0.043 0.000 1.419 153 A CA -0.453 51.527 52.037 -0.096 0.000 0.930 153 A CB 0.642 19.550 19.000 -0.152 0.000 1.149 153 A HN 0.377 nan 8.150 nan 0.000 0.515 154 L N 2.165 123.381 121.223 -0.013 0.000 2.678 154 L HA -0.025 4.319 4.340 0.006 0.000 0.285 154 L C 0.227 177.127 176.870 0.050 0.000 1.233 154 L CA 1.151 56.008 54.840 0.028 0.000 0.920 154 L CB -0.003 42.067 42.059 0.019 0.000 1.176 154 L HN 0.665 nan 8.230 nan 0.000 0.495 155 Q N 3.376 123.240 119.800 0.107 0.000 2.221 155 Q HA 0.655 4.998 4.340 0.006 0.000 0.242 155 Q C -0.428 175.638 176.000 0.109 0.000 0.940 155 Q CA -0.202 55.668 55.803 0.112 0.000 0.896 155 Q CB 1.739 30.572 28.738 0.160 0.000 1.226 155 Q HN 0.810 nan 8.270 nan 0.000 0.463 156 S N -2.348 113.400 115.700 0.080 0.000 2.543 156 S HA 0.593 5.067 4.470 0.006 0.000 0.271 156 S C 0.391 175.024 174.600 0.055 0.000 1.148 156 S CA -0.118 58.125 58.200 0.071 0.000 0.914 156 S CB 1.566 64.799 63.200 0.054 0.000 1.096 156 S HN 0.952 nan 8.310 nan 0.000 0.471 157 G N 2.331 111.164 108.800 0.055 0.000 2.175 157 G HA2 -0.308 3.655 3.960 0.006 0.000 0.265 157 G HA3 -0.308 3.655 3.960 0.006 0.000 0.265 157 G C 0.230 175.147 174.900 0.028 0.000 0.979 157 G CA 0.550 45.674 45.100 0.040 0.000 0.663 157 G HN 1.560 nan 8.290 nan 0.000 0.533 158 N N -0.416 118.298 118.700 0.022 0.000 2.351 158 N HA 0.348 5.091 4.740 0.006 0.000 0.254 158 N C -0.006 175.471 175.510 -0.055 0.000 1.241 158 N CA 0.609 53.652 53.050 -0.011 0.000 0.883 158 N CB 0.244 38.724 38.487 -0.011 0.000 1.202 158 N HN 0.949 nan 8.380 nan 0.000 0.512 159 S N -1.014 114.679 115.700 -0.012 0.000 2.556 159 S HA 0.561 5.034 4.470 0.006 0.000 0.271 159 S C -1.127 173.510 174.600 0.062 0.000 1.135 159 S CA -0.762 57.430 58.200 -0.013 0.000 0.858 159 S CB 2.430 65.645 63.200 0.026 0.000 1.114 159 S HN 0.143 nan 8.310 nan 0.000 0.468 160 Q N 0.525 120.370 119.800 0.075 0.000 2.375 160 Q HA 0.529 4.872 4.340 0.006 0.000 0.271 160 Q C -1.154 174.923 176.000 0.128 0.000 1.074 160 Q CA -0.660 55.196 55.803 0.088 0.000 0.808 160 Q CB 2.699 31.469 28.738 0.054 0.000 1.327 160 Q HN 0.746 nan 8.270 nan 0.000 0.441 161 E N 0.490 120.762 120.200 0.120 0.000 2.235 161 E HA 0.642 4.996 4.350 0.006 0.000 0.265 161 E C -1.213 175.451 176.600 0.108 0.000 0.940 161 E CA -0.569 55.910 56.400 0.130 0.000 0.819 161 E CB 2.240 32.014 29.700 0.123 0.000 1.206 161 E HN 0.325 nan 8.360 nan 0.000 0.409 162 S N 0.849 116.619 115.700 0.117 0.000 2.543 162 S HA 0.460 4.933 4.470 0.006 0.000 0.271 162 S C -1.681 172.990 174.600 0.119 0.000 1.148 162 S CA -0.625 57.637 58.200 0.103 0.000 0.914 162 S CB 1.288 64.540 63.200 0.088 0.000 1.096 162 S HN 0.199 nan 8.310 nan 0.000 0.471 163 V N 3.836 123.818 119.914 0.114 0.000 2.656 163 V HA 0.618 4.741 4.120 0.006 0.000 0.307 163 V C 0.595 176.754 176.094 0.107 0.000 1.051 163 V CA -0.638 61.740 62.300 0.131 0.000 0.893 163 V CB 2.036 33.951 31.823 0.154 0.000 0.999 163 V HN 1.032 nan 8.190 nan 0.000 0.426 164 T N 0.846 115.447 114.554 0.079 0.000 2.849 164 T HA 0.416 4.770 4.350 0.006 0.000 0.284 164 T C -0.070 174.642 174.700 0.021 0.000 1.004 164 T CA -0.686 61.432 62.100 0.030 0.000 1.021 164 T CB 1.001 69.856 68.868 -0.023 0.000 1.013 164 T HN 0.550 nan 8.240 nan 0.000 0.527 165 E N 1.248 121.435 120.200 -0.023 0.000 2.338 165 E HA 0.051 4.404 4.350 0.006 0.000 0.272 165 E C 0.287 176.728 176.600 -0.264 0.000 1.029 165 E CA -0.149 56.220 56.400 -0.051 0.000 0.872 165 E CB 0.775 30.467 29.700 -0.014 0.000 1.015 165 E HN 0.755 nan 8.360 nan 0.000 0.417 166 Q N 2.393 121.899 119.800 -0.491 0.000 2.618 166 Q HA -0.182 4.162 4.340 0.006 0.000 0.344 166 Q C -0.467 175.283 176.000 -0.416 0.000 1.073 166 Q CA 0.370 55.647 55.803 -0.876 0.000 1.105 166 Q CB 0.256 28.635 28.738 -0.598 0.000 1.028 166 Q HN 0.341 nan 8.270 nan 0.000 0.397 167 D N 2.183 122.354 120.400 -0.382 0.000 2.449 167 D HA -0.105 4.538 4.640 0.006 0.000 0.236 167 D C 1.078 177.272 176.300 -0.177 0.000 1.149 167 D CA 0.433 54.305 54.000 -0.213 0.000 0.878 167 D CB 0.675 41.373 40.800 -0.170 0.000 1.198 167 D HN 0.705 nan 8.370 nan 0.000 0.446 168 N N 3.011 121.637 118.700 -0.124 0.000 2.373 168 N HA -0.095 4.648 4.740 0.006 0.000 0.181 168 N C 1.000 176.450 175.510 -0.100 0.000 1.082 168 N CA 0.449 53.433 53.050 -0.110 0.000 0.885 168 N CB 0.169 38.615 38.487 -0.068 0.000 0.977 168 N HN 0.380 nan 8.380 nan 0.000 0.462 169 K N 0.385 120.733 120.400 -0.088 0.000 2.335 169 K HA 0.001 4.325 4.320 0.006 0.000 0.195 169 K C 0.295 176.849 176.600 -0.078 0.000 1.058 169 K CA 0.995 57.239 56.287 -0.071 0.000 0.988 169 K CB 0.331 32.800 32.500 -0.051 0.000 0.880 169 K HN 0.165 nan 8.250 nan 0.000 0.513 170 D N -1.873 118.474 120.400 -0.089 0.000 2.514 170 D HA 0.067 4.710 4.640 0.006 0.000 0.225 170 D C -0.293 175.943 176.300 -0.106 0.000 1.159 170 D CA 0.067 54.017 54.000 -0.084 0.000 0.823 170 D CB 0.572 41.338 40.800 -0.057 0.000 1.097 170 D HN -0.037 nan 8.370 nan 0.000 0.519 171 S N -0.494 115.126 115.700 -0.134 0.000 3.635 171 S HA -0.166 4.308 4.470 0.006 0.000 0.328 171 S C 0.479 175.059 174.600 -0.032 0.000 1.135 171 S CA 1.036 59.157 58.200 -0.132 0.000 0.942 171 S CB -2.695 60.409 63.200 -0.159 0.000 0.930 171 S HN 0.871 nan 8.310 nan 0.000 0.512 172 T N -1.551 112.936 114.554 -0.111 0.000 2.937 172 T HA 0.779 5.133 4.350 0.006 0.000 0.283 172 T C -0.583 173.885 174.700 -0.386 0.000 1.012 172 T CA -0.676 61.396 62.100 -0.047 0.000 0.997 172 T CB 1.161 70.010 68.868 -0.031 0.000 1.136 172 T HN 0.142 nan 8.240 nan 0.000 0.551 173 Y N -0.555 119.455 120.300 -0.483 0.000 2.462 173 Y HA 0.649 5.202 4.550 0.005 0.000 0.346 173 Y C 0.286 175.551 175.900 -1.058 0.000 0.976 173 Y CA -0.945 56.737 58.100 -0.697 0.000 1.044 173 Y CB 2.583 40.591 38.460 -0.753 0.000 1.230 173 Y HN 0.747 nan 8.280 nan 0.000 0.455 174 S N 3.065 118.548 115.700 -0.362 0.000 2.532 174 S HA 0.718 5.191 4.470 0.006 0.000 0.301 174 S C -1.425 173.239 174.600 0.106 0.000 1.083 174 S CA -0.788 57.349 58.200 -0.104 0.000 1.025 174 S CB 1.487 64.689 63.200 0.003 0.000 1.056 174 S HN 0.603 nan 8.310 nan 0.000 0.494 175 L N 1.928 123.339 121.223 0.314 0.000 2.408 175 L HA 0.745 5.088 4.340 0.006 0.000 0.268 175 L C -0.793 176.210 176.870 0.222 0.000 0.986 175 L CA -0.219 54.792 54.840 0.286 0.000 0.820 175 L CB 2.017 44.303 42.059 0.378 0.000 1.303 175 L HN 0.648 nan 8.230 nan 0.000 0.411 176 S N 2.680 118.492 115.700 0.186 0.000 2.498 176 S HA 0.553 5.026 4.470 0.006 0.000 0.317 176 S C -0.879 173.844 174.600 0.204 0.000 1.090 176 S CA -0.378 57.936 58.200 0.190 0.000 1.089 176 S CB 1.317 64.607 63.200 0.151 0.000 0.997 176 S HN 0.676 nan 8.310 nan 0.000 0.470 177 S N 3.581 119.442 115.700 0.269 0.000 2.473 177 S HA 0.698 5.171 4.470 0.006 0.000 0.307 177 S C -0.860 174.017 174.600 0.462 0.000 1.094 177 S CA -0.359 58.059 58.200 0.364 0.000 1.070 177 S CB 1.153 64.602 63.200 0.416 0.000 1.019 177 S HN 0.693 nan 8.310 nan 0.000 0.480 178 T N 5.906 120.634 114.554 0.291 0.000 2.815 178 T HA 0.364 4.717 4.350 0.006 0.000 0.289 178 T C -1.000 173.607 174.700 -0.156 0.000 1.000 178 T CA -0.524 61.636 62.100 0.100 0.000 0.958 178 T CB 0.975 69.872 68.868 0.047 0.000 0.944 178 T HN 0.593 nan 8.240 nan 0.000 0.442 179 L N 4.202 125.071 121.223 -0.590 0.000 2.275 179 L HA 0.553 4.896 4.340 0.006 0.000 0.288 179 L C -0.500 176.111 176.870 -0.431 0.000 1.046 179 L CA -0.033 54.310 54.840 -0.828 0.000 0.805 179 L CB 0.921 41.891 42.059 -1.815 0.000 1.193 179 L HN 0.593 nan 8.230 nan 0.000 0.426 180 T N 6.835 121.235 114.554 -0.257 0.000 2.779 180 T HA 0.688 5.041 4.350 0.006 0.000 0.280 180 T C -0.164 174.475 174.700 -0.102 0.000 0.987 180 T CA -0.314 61.689 62.100 -0.162 0.000 0.966 180 T CB 1.492 70.297 68.868 -0.106 0.000 0.933 180 T HN 0.497 nan 8.240 nan 0.000 0.442 181 L N 1.782 122.955 121.223 -0.084 0.000 2.479 181 L HA 0.574 4.918 4.340 0.006 0.000 0.255 181 L C 0.254 177.117 176.870 -0.012 0.000 1.026 181 L CA -1.209 53.627 54.840 -0.007 0.000 0.842 181 L CB 2.426 44.536 42.059 0.085 0.000 1.444 181 L HN 0.692 nan 8.230 nan 0.000 0.409 182 S N -0.311 115.403 115.700 0.025 0.000 2.580 182 S HA 0.146 4.619 4.470 0.006 0.000 0.274 182 S C 0.805 175.438 174.600 0.054 0.000 1.329 182 S CA -0.446 57.765 58.200 0.018 0.000 1.036 182 S CB 1.474 64.687 63.200 0.022 0.000 0.919 182 S HN 0.772 nan 8.310 nan 0.000 0.515 183 K N 1.696 122.117 120.400 0.034 0.000 2.074 183 K HA -0.217 4.107 4.320 0.006 0.000 0.209 183 K C 2.149 178.824 176.600 0.124 0.000 1.048 183 K CA 1.567 57.904 56.287 0.084 0.000 0.926 183 K CB -0.937 31.589 32.500 0.043 0.000 0.713 183 K HN 0.806 nan 8.250 nan 0.000 0.444 184 A N 1.767 124.626 122.820 0.065 0.000 1.859 184 A HA -0.242 4.081 4.320 0.006 0.000 0.217 184 A C 1.713 179.312 177.584 0.025 0.000 1.198 184 A CA 2.334 54.393 52.037 0.037 0.000 0.629 184 A CB -0.964 18.046 19.000 0.017 0.000 0.830 184 A HN 0.486 nan 8.150 nan 0.000 0.446 185 D N -2.095 118.328 120.400 0.037 0.000 2.149 185 D HA -0.163 4.481 4.640 0.006 0.000 0.198 185 D C 1.667 178.000 176.300 0.056 0.000 0.990 185 D CA 1.562 55.569 54.000 0.012 0.000 0.839 185 D CB -0.348 40.498 40.800 0.077 0.000 0.948 185 D HN 0.604 nan 8.370 nan 0.000 0.460 186 Y N 1.502 121.824 120.300 0.037 0.000 2.181 186 Y HA -0.114 4.439 4.550 0.005 0.000 0.288 186 Y C 1.567 177.547 175.900 0.134 0.000 1.146 186 Y CA 1.417 59.585 58.100 0.113 0.000 1.164 186 Y CB 0.008 38.464 38.460 -0.006 0.000 0.982 186 Y HN -0.018 nan 8.280 nan 0.000 0.515 187 E N -0.360 119.861 120.200 0.035 0.000 2.502 187 E HA -0.075 4.278 4.350 0.006 0.000 0.194 187 E C 1.598 178.141 176.600 -0.096 0.000 1.062 187 E CA 0.144 56.517 56.400 -0.044 0.000 0.867 187 E CB 0.084 29.808 29.700 0.040 0.000 0.888 187 E HN 0.504 nan 8.360 nan 0.000 0.510 188 K N -0.199 120.092 120.400 -0.182 0.000 2.262 188 K HA 0.041 4.365 4.320 0.006 0.000 0.200 188 K C 0.648 177.052 176.600 -0.327 0.000 1.049 188 K CA 0.503 56.610 56.287 -0.300 0.000 0.979 188 K CB 0.365 32.574 32.500 -0.485 0.000 0.773 188 K HN 0.095 nan 8.250 nan 0.000 0.474 189 H N -0.550 118.476 119.070 -0.073 0.000 2.630 189 H HA 0.220 4.780 4.556 0.005 0.000 0.343 189 H C 0.567 175.766 175.328 -0.215 0.000 1.232 189 H CA -0.271 55.674 56.048 -0.172 0.000 1.294 189 H CB 1.854 31.450 29.762 -0.277 0.000 1.746 189 H HN -0.168 nan 8.280 nan 0.000 0.593 190 K N 0.173 120.490 120.400 -0.138 0.000 2.309 190 K HA 0.200 4.523 4.320 0.006 0.000 0.210 190 K C -0.322 176.113 176.600 -0.275 0.000 1.114 190 K CA 0.258 56.453 56.287 -0.152 0.000 0.912 190 K CB 0.689 33.133 32.500 -0.093 0.000 1.198 190 K HN 0.201 nan 8.250 nan 0.000 0.471 191 V N 2.711 122.394 119.914 -0.385 0.000 2.407 191 V HA 0.260 4.383 4.120 0.006 0.000 0.278 191 V C -1.139 174.553 176.094 -0.670 0.000 1.037 191 V CA -0.578 61.477 62.300 -0.407 0.000 0.900 191 V CB 0.717 32.392 31.823 -0.247 0.000 0.983 191 V HN 0.143 nan 8.190 nan 0.000 0.459 192 Y N 3.114 123.158 120.300 -0.426 0.000 2.356 192 Y HA 0.705 5.257 4.550 0.005 0.000 0.334 192 Y C 0.417 176.242 175.900 -0.124 0.000 0.958 192 Y CA -0.358 57.570 58.100 -0.286 0.000 1.196 192 Y CB 1.725 39.907 38.460 -0.464 0.000 1.137 192 Y HN 0.740 nan 8.280 nan 0.000 0.485 193 A N 2.077 124.968 122.820 0.118 0.000 2.350 193 A HA 0.662 4.986 4.320 0.006 0.000 0.324 193 A C -1.213 176.361 177.584 -0.017 0.000 1.118 193 A CA -0.682 51.388 52.037 0.055 0.000 0.783 193 A CB 1.011 19.993 19.000 -0.030 0.000 1.236 193 A HN 0.820 nan 8.150 nan 0.000 0.457 194 c N 2.176 120.642 118.600 -0.224 0.000 2.293 194 c HA 0.607 5.180 4.570 0.006 0.000 0.323 194 c C -0.090 173.799 174.090 -0.335 0.000 1.240 194 c CA -0.390 55.595 56.329 -0.572 0.000 1.497 194 c CB -0.624 41.481 42.510 -0.675 0.000 2.171 194 c HN 0.890 nan 8.230 nan 0.000 0.465 195 E N 4.585 124.604 120.200 -0.302 0.000 2.109 195 E HA 0.538 4.891 4.350 0.006 0.000 0.278 195 E C -1.112 175.367 176.600 -0.202 0.000 0.954 195 E CA -0.265 56.017 56.400 -0.195 0.000 0.779 195 E CB 1.225 30.846 29.700 -0.133 0.000 1.093 195 E HN 0.631 nan 8.360 nan 0.000 0.401 196 V N 3.926 123.732 119.914 -0.181 0.000 2.435 196 V HA 0.313 4.436 4.120 0.006 0.000 0.290 196 V C -0.120 175.897 176.094 -0.130 0.000 1.030 196 V CA -0.598 61.596 62.300 -0.177 0.000 0.881 196 V CB 1.928 33.626 31.823 -0.207 0.000 0.983 196 V HN 0.703 nan 8.190 nan 0.000 0.445 197 T N 4.255 118.739 114.554 -0.117 0.000 2.893 197 T HA 0.466 4.819 4.350 0.006 0.000 0.324 197 T C -0.740 173.926 174.700 -0.056 0.000 1.082 197 T CA -0.265 61.785 62.100 -0.082 0.000 0.983 197 T CB 0.114 68.935 68.868 -0.078 0.000 1.005 197 T HN 0.801 nan 8.240 nan 0.000 0.475 198 H N 0.998 119.966 119.070 -0.171 0.000 2.834 198 H HA 0.403 4.962 4.556 0.005 0.000 0.369 198 H C 1.025 176.285 175.328 -0.113 0.000 1.174 198 H CA -0.731 55.207 56.048 -0.184 0.000 1.165 198 H CB 1.920 31.529 29.762 -0.255 0.000 1.820 198 H HN 0.415 nan 8.280 nan 0.000 0.558 199 Q N 1.750 121.027 119.800 -0.872 0.000 2.123 199 Q HA -0.018 4.326 4.340 0.006 0.000 0.199 199 Q C 1.480 177.301 176.000 -0.298 0.000 0.966 199 Q CA 1.539 57.037 55.803 -0.508 0.000 0.845 199 Q CB -0.338 28.111 28.738 -0.481 0.000 0.907 199 Q HN 0.929 nan 8.270 nan 0.000 0.439 200 G N 0.510 109.161 108.800 -0.249 0.000 2.708 200 G HA2 0.027 3.990 3.960 0.006 0.000 0.210 200 G HA3 0.027 3.990 3.960 0.006 0.000 0.210 200 G C 0.194 175.137 174.900 0.070 0.000 1.141 200 G CA 0.097 45.251 45.100 0.090 0.000 0.788 200 G HN 0.202 nan 8.290 nan 0.000 0.531 201 L N 1.000 122.237 121.223 0.023 0.000 2.305 201 L HA 0.253 4.596 4.340 0.006 0.000 0.284 201 L C 1.546 178.398 176.870 -0.030 0.000 1.013 201 L CA -0.546 54.295 54.840 0.002 0.000 0.819 201 L CB 2.066 44.125 42.059 -0.000 0.000 1.227 201 L HN 0.134 nan 8.230 nan 0.000 0.417 202 S N 0.337 116.022 115.700 -0.024 0.000 2.428 202 S HA 0.034 4.508 4.470 0.006 0.000 0.230 202 S C 0.670 175.250 174.600 -0.033 0.000 1.014 202 S CA 0.126 58.309 58.200 -0.029 0.000 0.957 202 S CB 0.041 63.229 63.200 -0.021 0.000 0.784 202 S HN 0.563 nan 8.310 nan 0.000 0.499 203 S N 2.008 117.687 115.700 -0.034 0.000 2.540 203 S HA 0.544 5.018 4.470 0.006 0.000 0.275 203 S C -3.128 171.445 174.600 -0.046 0.000 1.123 203 S CA -1.262 56.915 58.200 -0.038 0.000 0.907 203 S CB 1.664 64.844 63.200 -0.033 0.000 1.081 203 S HN 0.038 nan 8.310 nan 0.000 0.476 204 P HA 0.057 nan 4.420 nan 0.000 0.254 204 P C -0.697 176.562 177.300 -0.070 0.000 1.186 204 P CA 0.087 63.149 63.100 -0.064 0.000 0.868 204 P CB -0.093 31.570 31.700 -0.063 0.000 0.856 205 V N 4.529 124.395 119.914 -0.080 0.000 2.637 205 V HA 0.136 4.259 4.120 0.006 0.000 0.296 205 V C 0.812 176.843 176.094 -0.104 0.000 1.046 205 V CA 0.583 62.830 62.300 -0.088 0.000 1.066 205 V CB 0.797 32.559 31.823 -0.102 0.000 0.968 205 V HN 0.457 nan 8.190 nan 0.000 0.483 206 T N 4.862 119.362 114.554 -0.090 0.000 2.848 206 T HA 0.525 4.878 4.350 0.006 0.000 0.285 206 T C -0.571 174.084 174.700 -0.075 0.000 0.995 206 T CA -0.743 61.302 62.100 -0.093 0.000 0.970 206 T CB 1.626 70.449 68.868 -0.075 0.000 0.976 206 T HN 0.565 nan 8.240 nan 0.000 0.441 207 K N 2.324 122.677 120.400 -0.079 0.000 2.376 207 K HA 0.719 5.042 4.320 0.006 0.000 0.257 207 K C -0.714 175.908 176.600 0.038 0.000 0.939 207 K CA -0.449 55.822 56.287 -0.027 0.000 0.809 207 K CB 1.040 33.508 32.500 -0.052 0.000 1.121 207 K HN 0.765 nan 8.250 nan 0.000 0.425 208 S N 2.247 118.005 115.700 0.097 0.000 2.671 208 S HA 0.858 5.332 4.470 0.006 0.000 0.277 208 S C -1.093 173.668 174.600 0.268 0.000 1.165 208 S CA -0.917 57.374 58.200 0.151 0.000 0.822 208 S CB 0.842 64.054 63.200 0.020 0.000 1.150 208 S HN 0.508 nan 8.310 nan 0.000 0.479 209 F N -1.097 118.938 119.950 0.141 0.000 2.645 209 F HA 0.690 5.220 4.527 0.004 0.000 0.310 209 F C -1.332 174.562 175.800 0.158 0.000 1.102 209 F CA -1.096 56.984 58.000 0.133 0.000 0.952 209 F CB 1.042 40.131 39.000 0.149 0.000 1.326 209 F HN 0.498 nan 8.300 nan 0.000 0.456 210 N N 2.053 120.877 118.700 0.206 0.000 2.425 210 N HA 0.235 4.979 4.740 0.006 0.000 0.268 210 N C -0.654 175.002 175.510 0.243 0.000 0.991 210 N CA -0.628 52.475 53.050 0.089 0.000 0.931 210 N CB 1.891 40.420 38.487 0.070 0.000 1.130 210 N HN 0.712 nan 8.380 nan 0.000 0.493 211 R N 1.307 121.915 120.500 0.181 0.000 2.504 211 R HA -0.058 4.286 4.340 0.006 0.000 0.302 211 R C 0.500 176.930 176.300 0.217 0.000 0.893 211 R CA 0.936 57.194 56.100 0.264 0.000 1.138 211 R CB -0.318 30.008 30.300 0.042 0.000 0.880 211 R HN 0.821 nan 8.270 nan 0.000 0.415 212 G N 3.255 112.214 108.800 0.264 0.000 2.387 212 G HA2 -0.292 3.672 3.960 0.006 0.000 0.270 212 G HA3 -0.292 3.672 3.960 0.006 0.000 0.270 212 G C -0.364 174.621 174.900 0.142 0.000 0.957 212 G CA 0.603 45.807 45.100 0.173 0.000 1.352 212 G HN 0.758 nan 8.290 nan 0.000 0.457 213 E N 0.000 120.289 120.200 0.149 0.000 2.725 213 E HA 0.000 4.353 4.350 0.006 0.000 0.291 213 E CA 0.000 56.470 56.400 0.116 0.000 0.976 213 E CB 0.000 29.782 29.700 0.137 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440