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 1d6e_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLEQVK HEcHFFNGTE RVRFLDRYFY HQEEYVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQKR AAVDTYcRHN YGVGESFTVQ RRVYPEVTVY DATA SEQUENCE PAXXXXXXXX XLLVcSVNGF YPGSIEVRWF RNGQEEKTGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSLTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 4 R N 3.628 124.129 120.500 0.001 0.000 2.537 4 R HA 0.292 4.632 4.340 0.001 0.000 0.281 4 R C -2.215 174.072 176.300 -0.022 0.000 0.988 4 R CA -0.675 55.434 56.100 0.015 0.000 1.077 4 R CB -0.207 30.119 30.300 0.042 0.000 0.932 4 R HN 0.394 nan 8.270 nan 0.000 0.409 5 P HA 0.089 nan 4.420 nan 0.000 0.268 5 P C -0.657 176.431 177.300 -0.354 0.000 1.205 5 P CA -0.129 62.853 63.100 -0.196 0.000 0.771 5 P CB 0.815 32.410 31.700 -0.176 0.000 0.858 6 R N 1.820 122.034 120.500 -0.477 0.000 2.598 6 R HA 0.659 5.000 4.340 0.001 0.000 0.279 6 R C -0.641 175.222 176.300 -0.728 0.000 0.984 6 R CA -0.323 55.525 56.100 -0.419 0.000 0.999 6 R CB 0.542 30.731 30.300 -0.185 0.000 1.114 6 R HN 0.385 nan 8.270 nan 0.000 0.493 7 F N 2.370 122.394 119.950 0.125 0.000 2.539 7 F HA 0.467 4.994 4.527 0.000 0.000 0.318 7 F C -0.828 175.042 175.800 0.117 0.000 1.135 7 F CA -0.946 57.176 58.000 0.202 0.000 0.915 7 F CB 1.532 40.636 39.000 0.173 0.000 1.176 7 F HN 0.136 nan 8.300 nan 0.000 0.440 8 L N 3.004 124.346 121.223 0.200 0.000 2.365 8 L HA 0.697 5.038 4.340 0.001 0.000 0.273 8 L C -1.028 175.898 176.870 0.094 0.000 1.000 8 L CA -0.501 54.422 54.840 0.139 0.000 0.819 8 L CB 1.871 44.014 42.059 0.141 0.000 1.284 8 L HN 0.617 nan 8.230 nan 0.000 0.418 9 E N 3.102 123.403 120.200 0.169 0.000 2.176 9 E HA 0.511 4.862 4.350 0.001 0.000 0.267 9 E C -1.577 175.148 176.600 0.210 0.000 0.893 9 E CA -0.296 56.253 56.400 0.247 0.000 0.761 9 E CB 1.322 31.185 29.700 0.272 0.000 1.133 9 E HN 0.638 nan 8.360 nan 0.000 0.409 10 Q N 1.981 121.934 119.800 0.255 0.000 2.377 10 Q HA 0.703 5.044 4.340 0.001 0.000 0.271 10 Q C -1.222 174.911 176.000 0.222 0.000 1.077 10 Q CA -1.325 54.576 55.803 0.162 0.000 0.820 10 Q CB 2.684 31.427 28.738 0.008 0.000 1.347 10 Q HN 0.370 nan 8.270 nan 0.000 0.444 11 V N 1.777 121.715 119.914 0.040 0.000 2.686 11 V HA 0.444 4.564 4.120 0.001 0.000 0.306 11 V C -0.997 174.942 176.094 -0.259 0.000 1.065 11 V CA -0.851 61.319 62.300 -0.217 0.000 0.894 11 V CB 2.062 33.672 31.823 -0.356 0.000 1.004 11 V HN 0.643 nan 8.190 nan 0.000 0.424 12 K N 3.226 123.454 120.400 -0.287 0.000 2.545 12 K HA 0.563 4.884 4.320 0.001 0.000 0.252 12 K C -1.379 175.058 176.600 -0.272 0.000 0.948 12 K CA -0.726 55.452 56.287 -0.181 0.000 0.827 12 K CB 1.759 34.296 32.500 0.061 0.000 1.128 12 K HN 0.818 nan 8.250 nan 0.000 0.429 13 H N 1.762 120.889 119.070 0.095 0.000 2.641 13 H HA 0.161 4.718 4.556 0.001 0.000 0.295 13 H C -0.646 174.866 175.328 0.306 0.000 1.070 13 H CA -0.553 55.611 56.048 0.192 0.000 1.257 13 H CB 0.782 30.693 29.762 0.250 0.000 1.393 13 H HN 0.427 nan 8.280 nan 0.000 0.464 14 E N 2.387 122.769 120.200 0.303 0.000 2.207 14 E HA 0.537 4.888 4.350 0.001 0.000 0.270 14 E C -0.782 176.036 176.600 0.364 0.000 0.927 14 E CA -0.987 55.577 56.400 0.273 0.000 0.799 14 E CB 1.938 31.749 29.700 0.186 0.000 1.172 14 E HN 0.396 nan 8.360 nan 0.000 0.404 15 c N 2.248 120.954 118.600 0.175 0.000 2.346 15 c HA 0.332 4.902 4.570 0.001 0.000 0.326 15 c C -0.540 173.321 174.090 -0.382 0.000 1.224 15 c CA -0.649 55.666 56.329 -0.025 0.000 1.408 15 c CB -0.096 42.362 42.510 -0.087 0.000 2.089 15 c HN 0.688 nan 8.230 nan 0.000 0.456 16 H N 2.297 121.139 119.070 -0.380 0.000 2.476 16 H HA 0.427 4.983 4.556 0.001 0.000 0.328 16 H C -1.031 173.915 175.328 -0.637 0.000 1.073 16 H CA -0.011 55.805 56.048 -0.386 0.000 1.229 16 H CB 1.277 30.929 29.762 -0.184 0.000 1.432 16 H HN 0.516 nan 8.280 nan 0.000 0.477 17 F N 3.169 122.954 119.950 -0.276 0.000 2.444 17 F HA 0.324 4.852 4.527 0.001 0.000 0.342 17 F C -0.396 175.126 175.800 -0.463 0.000 1.121 17 F CA -0.739 57.108 58.000 -0.255 0.000 0.997 17 F CB 0.964 39.851 39.000 -0.187 0.000 1.130 17 F HN 0.333 nan 8.300 nan 0.000 0.454 18 F N 1.436 121.483 119.950 0.162 0.000 2.482 18 F HA 0.334 4.862 4.527 0.001 0.000 0.331 18 F C 0.361 176.203 175.800 0.069 0.000 1.115 18 F CA -1.495 56.566 58.000 0.101 0.000 0.955 18 F CB 1.496 40.534 39.000 0.063 0.000 1.136 18 F HN 0.557 nan 8.300 nan 0.000 0.452 19 N N 2.572 121.394 118.700 0.204 0.000 2.667 19 N HA -0.135 4.606 4.740 0.001 0.000 0.263 19 N C 0.433 175.984 175.510 0.070 0.000 1.038 19 N CA 1.273 54.395 53.050 0.120 0.000 0.749 19 N CB -0.719 37.835 38.487 0.112 0.000 0.892 19 N HN 1.260 nan 8.380 nan 0.000 0.546 20 G N 0.393 109.213 108.800 0.032 0.000 2.543 20 G HA2 -0.357 3.603 3.960 0.001 0.000 0.286 20 G HA3 -0.357 3.603 3.960 0.001 0.000 0.286 20 G C 0.625 175.388 174.900 -0.228 0.000 1.153 20 G CA 1.255 46.305 45.100 -0.084 0.000 0.968 20 G HN 1.522 nan 8.290 nan 0.000 0.544 21 T N -2.225 112.214 114.554 -0.191 0.000 3.182 21 T HA 0.541 4.891 4.350 0.001 0.000 0.277 21 T C 1.271 175.985 174.700 0.024 0.000 1.013 21 T CA 0.933 62.967 62.100 -0.110 0.000 0.900 21 T CB 1.057 69.808 68.868 -0.195 0.000 1.098 21 T HN 0.366 nan 8.240 nan 0.000 0.543 22 E N 2.167 122.393 120.200 0.044 0.000 2.072 22 E HA 0.052 4.403 4.350 0.001 0.000 0.191 22 E C 0.954 177.603 176.600 0.082 0.000 0.985 22 E CA 0.792 57.226 56.400 0.057 0.000 0.801 22 E CB 0.169 29.900 29.700 0.053 0.000 0.750 22 E HN 0.528 nan 8.360 nan 0.000 0.452 23 R N 0.515 121.099 120.500 0.140 0.000 2.409 23 R HA 0.392 4.732 4.340 0.001 0.000 0.313 23 R C -1.469 174.987 176.300 0.260 0.000 0.953 23 R CA -0.218 55.979 56.100 0.162 0.000 0.849 23 R CB 1.119 31.494 30.300 0.126 0.000 1.171 23 R HN -0.185 nan 8.270 nan 0.000 0.458 24 V N 4.819 124.826 119.914 0.156 0.000 2.588 24 V HA 0.504 4.624 4.120 0.001 0.000 0.304 24 V C -0.484 175.672 176.094 0.105 0.000 1.042 24 V CA -0.881 61.462 62.300 0.071 0.000 0.877 24 V CB 1.917 33.728 31.823 -0.020 0.000 0.996 24 V HN 0.686 nan 8.190 nan 0.000 0.425 25 R N 3.671 124.249 120.500 0.130 0.000 2.439 25 R HA 0.580 4.921 4.340 0.001 0.000 0.310 25 R C -1.705 174.722 176.300 0.212 0.000 0.955 25 R CA -0.481 55.716 56.100 0.161 0.000 0.853 25 R CB 1.334 31.739 30.300 0.174 0.000 1.171 25 R HN 0.579 nan 8.270 nan 0.000 0.449 26 F N 5.781 125.785 119.950 0.089 0.000 2.443 26 F HA 0.558 5.085 4.527 0.001 0.000 0.335 26 F C -1.605 174.299 175.800 0.174 0.000 1.104 26 F CA -0.952 57.142 58.000 0.157 0.000 1.013 26 F CB 1.001 40.121 39.000 0.201 0.000 1.136 26 F HN 0.380 nan 8.300 nan 0.000 0.470 27 L N 5.217 126.037 121.223 -0.672 0.000 2.409 27 L HA 0.335 4.675 4.340 0.001 0.000 0.272 27 L C -1.498 174.927 176.870 -0.742 0.000 0.980 27 L CA -0.763 53.724 54.840 -0.589 0.000 0.826 27 L CB 2.025 43.975 42.059 -0.181 0.000 1.268 27 L HN 0.495 nan 8.230 nan 0.000 0.407 28 D N 2.978 123.068 120.400 -0.517 0.000 2.454 28 D HA 0.363 5.003 4.640 0.001 0.000 0.225 28 D C -0.653 175.655 176.300 0.014 0.000 1.081 28 D CA -0.310 53.604 54.000 -0.142 0.000 0.864 28 D CB 0.728 41.618 40.800 0.151 0.000 1.040 28 D HN 0.303 nan 8.370 nan 0.000 0.517 29 R N 2.747 123.135 120.500 -0.188 0.000 2.514 29 R HA 0.535 4.876 4.340 0.001 0.000 0.301 29 R C -0.944 175.014 176.300 -0.569 0.000 0.962 29 R CA -0.832 55.111 56.100 -0.261 0.000 0.882 29 R CB 1.493 31.666 30.300 -0.212 0.000 1.143 29 R HN 0.318 nan 8.270 nan 0.000 0.452 30 Y N 1.796 121.756 120.300 -0.567 0.000 2.409 30 Y HA 0.499 5.049 4.550 0.001 0.000 0.343 30 Y C -0.618 174.791 175.900 -0.817 0.000 0.973 30 Y CA -0.922 56.875 58.100 -0.504 0.000 1.064 30 Y CB 1.413 39.570 38.460 -0.506 0.000 1.207 30 Y HN 0.392 nan 8.280 nan 0.000 0.452 31 F N 1.742 121.759 119.950 0.113 0.000 2.565 31 F HA 0.392 4.919 4.527 0.001 0.000 0.313 31 F C -1.136 174.984 175.800 0.532 0.000 1.091 31 F CA -1.478 56.707 58.000 0.308 0.000 0.915 31 F CB 1.399 40.494 39.000 0.158 0.000 1.208 31 F HN 0.325 nan 8.300 nan 0.000 0.453 32 Y N 4.119 124.743 120.300 0.540 0.000 2.356 32 Y HA 0.474 5.024 4.550 0.001 0.000 0.334 32 Y C 0.539 176.516 175.900 0.128 0.000 0.958 32 Y CA -0.514 57.681 58.100 0.157 0.000 1.196 32 Y CB -0.354 38.075 38.460 -0.051 0.000 1.137 32 Y HN 0.718 nan 8.280 nan 0.000 0.485 33 H N 1.954 120.970 119.070 -0.090 0.000 1.453 33 H HA -0.307 4.249 4.556 0.001 0.000 0.090 33 H C 0.768 176.112 175.328 0.026 0.000 0.621 33 H CA 1.815 57.786 56.048 -0.128 0.000 1.901 33 H CB -0.997 28.621 29.762 -0.240 0.000 2.257 33 H HN 0.739 nan 8.280 nan 0.000 0.961 34 Q N 1.942 121.874 119.800 0.221 0.000 2.139 34 Q HA 0.284 4.624 4.340 0.001 0.000 0.219 34 Q C -0.029 176.144 176.000 0.289 0.000 0.805 34 Q CA 0.016 55.910 55.803 0.152 0.000 1.024 34 Q CB 1.208 29.983 28.738 0.062 0.000 1.163 34 Q HN 0.489 nan 8.270 nan 0.000 0.485 35 E N 2.029 122.460 120.200 0.384 0.000 2.109 35 E HA 0.111 4.461 4.350 0.001 0.000 0.278 35 E C -1.200 175.677 176.600 0.461 0.000 0.954 35 E CA -0.318 56.317 56.400 0.391 0.000 0.779 35 E CB 1.176 31.072 29.700 0.327 0.000 1.093 35 E HN 0.309 nan 8.360 nan 0.000 0.401 36 E N 4.466 124.849 120.200 0.305 0.000 2.217 36 E HA -0.031 4.320 4.350 0.001 0.000 0.279 36 E C -0.179 176.416 176.600 -0.008 0.000 1.068 36 E CA -0.060 56.227 56.400 -0.189 0.000 0.882 36 E CB 0.377 29.862 29.700 -0.359 0.000 1.039 36 E HN 0.646 nan 8.360 nan 0.000 0.418 37 Y N 2.852 123.117 120.300 -0.059 0.000 2.535 37 Y HA 0.291 4.841 4.550 0.001 0.000 0.266 37 Y C -0.063 175.830 175.900 -0.010 0.000 1.088 37 Y CA -0.286 57.809 58.100 -0.008 0.000 1.285 37 Y CB 0.408 38.876 38.460 0.013 0.000 1.166 37 Y HN 0.142 nan 8.280 nan 0.000 0.525 38 V N 0.552 120.265 119.914 -0.335 0.000 3.012 38 V HA 0.807 4.927 4.120 0.001 0.000 0.307 38 V C -0.941 175.168 176.094 0.025 0.000 1.166 38 V CA -1.410 60.844 62.300 -0.078 0.000 0.974 38 V CB 1.966 33.784 31.823 -0.008 0.000 1.040 38 V HN 0.481 nan 8.190 nan 0.000 0.428 39 R N 2.078 122.674 120.500 0.161 0.000 2.663 39 R HA 0.760 5.100 4.340 0.001 0.000 0.267 39 R C -2.258 174.077 176.300 0.059 0.000 1.038 39 R CA -0.667 55.508 56.100 0.125 0.000 0.886 39 R CB 1.907 32.172 30.300 -0.058 0.000 1.249 39 R HN 0.805 nan 8.270 nan 0.000 0.463 40 F N 2.090 121.876 119.950 -0.274 0.000 2.458 40 F HA 0.507 5.035 4.527 0.001 0.000 0.336 40 F C -1.156 174.422 175.800 -0.370 0.000 1.114 40 F CA -0.568 57.095 58.000 -0.561 0.000 0.987 40 F CB 1.873 40.292 39.000 -0.968 0.000 1.130 40 F HN 0.692 nan 8.300 nan 0.000 0.458 41 D N 3.363 123.179 120.400 -0.974 0.000 2.629 41 D HA 0.251 4.892 4.640 0.001 0.000 0.250 41 D C 0.346 176.214 176.300 -0.721 0.000 1.126 41 D CA -0.329 53.302 54.000 -0.615 0.000 0.852 41 D CB 2.362 42.938 40.800 -0.372 0.000 1.335 41 D HN 0.552 nan 8.370 nan 0.000 0.518 42 S N 2.092 117.629 115.700 -0.272 0.000 2.374 42 S HA -0.165 4.305 4.470 0.001 0.000 0.227 42 S C 0.925 175.458 174.600 -0.111 0.000 1.037 42 S CA 1.070 59.250 58.200 -0.032 0.000 1.024 42 S CB -0.018 63.279 63.200 0.162 0.000 0.861 42 S HN 0.588 nan 8.310 nan 0.000 0.456 43 D N 0.267 120.586 120.400 -0.136 0.000 2.363 43 D HA 0.084 4.724 4.640 0.001 0.000 0.226 43 D C 1.303 177.516 176.300 -0.146 0.000 1.020 43 D CA 0.311 54.243 54.000 -0.113 0.000 0.892 43 D CB 0.258 40.997 40.800 -0.101 0.000 0.900 43 D HN 0.284 nan 8.370 nan 0.000 0.531 44 V N -0.989 118.783 119.914 -0.237 0.000 3.090 44 V HA 0.233 4.353 4.120 0.001 0.000 0.237 44 V C 1.742 177.703 176.094 -0.221 0.000 1.209 44 V CA 0.714 62.878 62.300 -0.227 0.000 1.209 44 V CB 0.564 32.221 31.823 -0.276 0.000 0.971 44 V HN 0.240 nan 8.190 nan 0.000 0.477 45 G N 0.687 109.271 108.800 -0.361 0.000 2.159 45 G HA2 -0.219 3.742 3.960 0.001 0.000 0.256 45 G HA3 -0.219 3.742 3.960 0.001 0.000 0.256 45 G C -0.029 174.873 174.900 0.003 0.000 0.977 45 G CA 0.560 45.578 45.100 -0.137 0.000 0.652 45 G HN 0.527 nan 8.290 nan 0.000 0.531 46 E N -1.870 118.197 120.200 -0.222 0.000 2.445 46 E HA 0.488 4.838 4.350 0.001 0.000 0.279 46 E C -1.294 175.293 176.600 -0.022 0.000 1.018 46 E CA -1.024 55.418 56.400 0.070 0.000 0.816 46 E CB 1.287 31.038 29.700 0.085 0.000 1.356 46 E HN 0.103 nan 8.360 nan 0.000 0.462 47 Y N 1.067 121.526 120.300 0.265 0.000 2.335 47 Y HA 0.271 4.822 4.550 0.001 0.000 0.331 47 Y C 0.342 176.297 175.900 0.091 0.000 1.094 47 Y CA -0.001 58.241 58.100 0.237 0.000 1.253 47 Y CB 0.744 39.410 38.460 0.343 0.000 1.203 47 Y HN 0.012 nan 8.280 nan 0.000 0.508 48 R N 2.217 122.811 120.500 0.158 0.000 2.599 48 R HA 0.599 4.940 4.340 0.001 0.000 0.295 48 R C -0.839 175.504 176.300 0.072 0.000 0.963 48 R CA -1.142 55.003 56.100 0.074 0.000 0.883 48 R CB 1.822 32.122 30.300 0.000 0.000 1.171 48 R HN 0.741 nan 8.270 nan 0.000 0.450 49 A N 2.453 125.301 122.820 0.047 0.000 2.454 49 A HA 0.222 4.543 4.320 0.001 0.000 0.260 49 A C 1.142 178.743 177.584 0.029 0.000 1.106 49 A CA -0.372 51.687 52.037 0.037 0.000 0.780 49 A CB 0.431 19.442 19.000 0.017 0.000 1.044 49 A HN 0.531 nan 8.150 nan 0.000 0.498 50 V N 2.358 122.292 119.914 0.032 0.000 2.788 50 V HA 0.026 4.146 4.120 0.001 0.000 0.251 50 V C 1.387 177.508 176.094 0.046 0.000 1.068 50 V CA 2.032 64.346 62.300 0.024 0.000 1.090 50 V CB -0.901 30.923 31.823 0.001 0.000 0.710 50 V HN 1.075 nan 8.190 nan 0.000 0.467 51 T N -4.847 109.749 114.554 0.070 0.000 2.841 51 T HA 0.350 4.700 4.350 0.001 0.000 0.296 51 T C 0.527 175.253 174.700 0.044 0.000 1.166 51 T CA -0.597 61.541 62.100 0.064 0.000 1.007 51 T CB 2.095 71.019 68.868 0.093 0.000 1.253 51 T HN -0.099 nan 8.240 nan 0.000 0.511 52 E N 0.323 120.535 120.200 0.019 0.000 2.171 52 E HA -0.061 4.289 4.350 0.001 0.000 0.197 52 E C 1.945 178.524 176.600 -0.034 0.000 0.997 52 E CA 0.967 57.362 56.400 -0.009 0.000 0.810 52 E CB -0.406 29.285 29.700 -0.015 0.000 0.738 52 E HN 0.617 nan 8.360 nan 0.000 0.467 53 L N -0.187 121.012 121.223 -0.041 0.000 2.265 53 L HA -0.118 4.223 4.340 0.001 0.000 0.215 53 L C 2.188 178.987 176.870 -0.117 0.000 1.117 53 L CA 1.129 55.891 54.840 -0.131 0.000 0.782 53 L CB -0.354 41.577 42.059 -0.213 0.000 0.914 53 L HN 0.158 nan 8.230 nan 0.000 0.441 54 G N -1.018 107.803 108.800 0.034 0.000 2.744 54 G HA2 -0.123 3.838 3.960 0.001 0.000 0.211 54 G HA3 -0.123 3.838 3.960 0.001 0.000 0.211 54 G C 1.608 176.471 174.900 -0.061 0.000 1.146 54 G CA -0.046 45.114 45.100 0.100 0.000 0.787 54 G HN 0.215 nan 8.290 nan 0.000 0.534 55 R N 1.215 121.679 120.500 -0.060 0.000 2.136 55 R HA -0.157 4.183 4.340 0.001 0.000 0.242 55 R C -0.350 175.874 176.300 -0.126 0.000 1.131 55 R CA 2.180 58.235 56.100 -0.075 0.000 0.937 55 R CB -1.115 29.150 30.300 -0.058 0.000 0.863 55 R HN 0.255 nan 8.270 nan 0.000 0.435 56 P HA -0.131 nan 4.420 nan 0.000 0.216 56 P C 0.424 177.549 177.300 -0.290 0.000 1.150 56 P CA 1.542 64.529 63.100 -0.189 0.000 0.843 56 P CB -0.101 31.481 31.700 -0.197 0.000 0.787 57 D N -0.794 119.330 120.400 -0.459 0.000 2.103 57 D HA -0.077 4.564 4.640 0.001 0.000 0.199 57 D C 2.026 177.796 176.300 -0.884 0.000 0.978 57 D CA 1.432 54.832 54.000 -1.000 0.000 0.829 57 D CB -0.607 39.360 40.800 -1.388 0.000 0.981 57 D HN 0.042 nan 8.370 nan 0.000 0.464 58 A N 1.609 124.178 122.820 -0.418 0.000 1.908 58 A HA -0.216 4.105 4.320 0.001 0.000 0.218 58 A C 2.053 179.619 177.584 -0.031 0.000 1.181 58 A CA 1.421 53.399 52.037 -0.099 0.000 0.627 58 A CB -0.401 18.610 19.000 0.019 0.000 0.818 58 A HN 0.201 nan 8.150 nan 0.000 0.445 59 E N -1.614 118.546 120.200 -0.067 0.000 2.046 59 E HA -0.180 4.170 4.350 0.001 0.000 0.190 59 E C 1.989 178.611 176.600 0.036 0.000 0.982 59 E CA 1.397 57.797 56.400 -0.001 0.000 0.800 59 E CB -0.420 29.276 29.700 -0.008 0.000 0.756 59 E HN 0.766 nan 8.360 nan 0.000 0.449 60 Y N 0.921 121.125 120.300 -0.159 0.000 2.145 60 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 60 Y C 1.919 177.849 175.900 0.050 0.000 1.145 60 Y CA 1.315 59.355 58.100 -0.100 0.000 1.148 60 Y CB -0.417 37.929 38.460 -0.191 0.000 0.981 60 Y HN 0.067 nan 8.280 nan 0.000 0.507 61 W N 0.734 121.857 121.300 -0.294 0.000 2.363 61 W HA -0.154 4.506 4.660 0.001 0.000 0.296 61 W C 2.015 178.418 176.519 -0.193 0.000 1.212 61 W CA 1.125 58.223 57.345 -0.410 0.000 1.260 61 W CB -1.388 27.720 29.460 -0.586 0.000 1.131 61 W HN 0.177 nan 8.180 nan 0.000 0.530 62 N N 0.107 118.909 118.700 0.169 0.000 2.459 62 N HA -0.125 4.615 4.740 0.001 0.000 0.181 62 N C 1.846 177.403 175.510 0.079 0.000 1.046 62 N CA 1.595 54.750 53.050 0.175 0.000 0.904 62 N CB -0.564 38.029 38.487 0.178 0.000 0.964 62 N HN 0.155 nan 8.380 nan 0.000 0.444 63 S N -0.193 115.519 115.700 0.020 0.000 2.453 63 S HA -0.017 4.454 4.470 0.001 0.000 0.231 63 S C 0.841 175.426 174.600 -0.026 0.000 1.005 63 S CA 0.269 58.473 58.200 0.006 0.000 0.949 63 S CB -0.110 63.102 63.200 0.020 0.000 0.774 63 S HN 0.227 nan 8.310 nan 0.000 0.510 64 Q N 1.314 121.068 119.800 -0.076 0.000 2.423 64 Q HA 0.266 4.607 4.340 0.001 0.000 0.235 64 Q C 0.279 176.262 176.000 -0.028 0.000 1.100 64 Q CA -0.513 55.242 55.803 -0.081 0.000 0.908 64 Q CB 0.814 29.453 28.738 -0.164 0.000 1.312 64 Q HN 0.201 nan 8.270 nan 0.000 0.497 65 K N 1.720 122.114 120.400 -0.009 0.000 2.442 65 K HA -0.121 4.200 4.320 0.001 0.000 0.198 65 K C 0.428 177.022 176.600 -0.009 0.000 1.042 65 K CA 0.918 57.209 56.287 0.006 0.000 0.958 65 K CB 0.242 32.748 32.500 0.011 0.000 0.766 65 K HN 0.532 nan 8.250 nan 0.000 0.474 66 D N 0.657 121.040 120.400 -0.027 0.000 2.103 66 D HA -0.130 4.511 4.640 0.001 0.000 0.199 66 D C 1.713 177.980 176.300 -0.055 0.000 0.978 66 D CA 0.928 54.905 54.000 -0.038 0.000 0.829 66 D CB -0.096 40.677 40.800 -0.044 0.000 0.981 66 D HN 0.186 nan 8.370 nan 0.000 0.464 67 L N -1.110 120.070 121.223 -0.072 0.000 2.313 67 L HA 0.135 4.475 4.340 0.001 0.000 0.214 67 L C 1.691 178.512 176.870 -0.081 0.000 1.119 67 L CA 1.162 55.944 54.840 -0.098 0.000 0.809 67 L CB -0.847 41.123 42.059 -0.149 0.000 0.933 67 L HN 0.007 nan 8.230 nan 0.000 0.449 68 L N -0.191 121.019 121.223 -0.022 0.000 2.141 68 L HA -0.106 4.234 4.340 0.001 0.000 0.209 68 L C 2.757 179.613 176.870 -0.024 0.000 1.094 68 L CA 1.431 56.277 54.840 0.010 0.000 0.763 68 L CB -0.400 41.717 42.059 0.097 0.000 0.908 68 L HN 0.476 nan 8.230 nan 0.000 0.437 69 E N 0.007 120.193 120.200 -0.023 0.000 2.051 69 E HA -0.259 4.092 4.350 0.001 0.000 0.192 69 E C 2.178 178.742 176.600 -0.060 0.000 0.991 69 E CA 1.219 57.605 56.400 -0.022 0.000 0.799 69 E CB 0.098 29.786 29.700 -0.020 0.000 0.748 69 E HN 0.497 nan 8.360 nan 0.000 0.449 70 Q N 0.064 119.806 119.800 -0.096 0.000 2.030 70 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 70 Q C 2.174 178.054 176.000 -0.200 0.000 0.986 70 Q CA 1.577 57.299 55.803 -0.136 0.000 0.843 70 Q CB -0.031 28.619 28.738 -0.148 0.000 0.904 70 Q HN -0.019 nan 8.270 nan 0.000 0.420 71 K N 0.594 120.827 120.400 -0.280 0.000 2.148 71 K HA -0.075 4.245 4.320 0.001 0.000 0.204 71 K C 1.844 178.307 176.600 -0.228 0.000 1.050 71 K CA 1.117 57.130 56.287 -0.457 0.000 0.942 71 K CB -0.034 31.803 32.500 -1.105 0.000 0.724 71 K HN 0.089 nan 8.250 nan 0.000 0.446 72 R N -0.487 119.980 120.500 -0.055 0.000 2.235 72 R HA 0.062 4.403 4.340 0.001 0.000 0.213 72 R C 1.551 177.894 176.300 0.072 0.000 1.059 72 R CA 0.972 57.162 56.100 0.151 0.000 0.997 72 R CB 0.035 30.422 30.300 0.145 0.000 0.884 72 R HN 0.115 nan 8.270 nan 0.000 0.462 73 A N 0.195 123.003 122.820 -0.019 0.000 2.303 73 A HA 0.309 4.630 4.320 0.001 0.000 0.217 73 A C 2.032 179.574 177.584 -0.070 0.000 1.205 73 A CA 0.474 52.495 52.037 -0.027 0.000 0.875 73 A CB 0.107 19.084 19.000 -0.038 0.000 0.910 73 A HN 0.262 nan 8.150 nan 0.000 0.501 74 A N 0.593 123.305 122.820 -0.180 0.000 1.958 74 A HA -0.144 4.177 4.320 0.001 0.000 0.221 74 A C 2.254 179.733 177.584 -0.175 0.000 1.178 74 A CA 2.316 54.133 52.037 -0.366 0.000 0.642 74 A CB -1.308 17.027 19.000 -1.108 0.000 0.816 74 A HN 1.170 nan 8.150 nan 0.000 0.453 75 V N -1.973 117.914 119.914 -0.045 0.000 2.469 75 V HA -0.247 3.874 4.120 0.001 0.000 0.251 75 V C 1.675 177.808 176.094 0.065 0.000 1.064 75 V CA 2.412 64.743 62.300 0.052 0.000 1.066 75 V CB -0.768 31.114 31.823 0.098 0.000 0.667 75 V HN 0.492 nan 8.190 nan 0.000 0.461 76 D N 1.106 121.535 120.400 0.049 0.000 2.355 76 D HA -0.050 4.591 4.640 0.001 0.000 0.233 76 D C 2.522 178.870 176.300 0.080 0.000 0.997 76 D CA 2.171 56.211 54.000 0.067 0.000 0.920 76 D CB -0.563 40.265 40.800 0.047 0.000 1.063 76 D HN 0.671 nan 8.370 nan 0.000 0.465 77 T N -1.633 112.944 114.554 0.038 0.000 2.962 77 T HA -0.175 4.176 4.350 0.001 0.000 0.270 77 T C 1.826 176.584 174.700 0.097 0.000 1.088 77 T CA 0.879 62.992 62.100 0.022 0.000 1.127 77 T CB -0.204 68.643 68.868 -0.035 0.000 0.883 77 T HN 0.136 nan 8.240 nan 0.000 0.493 78 Y N -0.324 119.944 120.300 -0.054 0.000 2.569 78 Y HA 0.299 4.849 4.550 0.001 0.000 0.278 78 Y C 2.498 178.452 175.900 0.089 0.000 1.130 78 Y CA -0.489 57.592 58.100 -0.031 0.000 1.280 78 Y CB -0.225 38.106 38.460 -0.216 0.000 1.379 78 Y HN 0.236 nan 8.280 nan 0.000 0.508 79 c N 1.525 120.146 118.600 0.036 0.000 2.496 79 c HA -0.067 4.503 4.570 0.001 0.000 0.281 79 c C 2.647 176.927 174.090 0.316 0.000 1.250 79 c CA 1.392 57.783 56.329 0.102 0.000 1.717 79 c CB -1.110 41.438 42.510 0.064 0.000 2.082 79 c HN 0.498 nan 8.230 nan 0.000 0.472 80 R N -0.332 120.327 120.500 0.265 0.000 2.096 80 R HA -0.141 4.199 4.340 0.001 0.000 0.235 80 R C 2.335 178.745 176.300 0.184 0.000 1.127 80 R CA 1.251 57.498 56.100 0.245 0.000 0.968 80 R CB -0.697 29.699 30.300 0.160 0.000 0.861 80 R HN 0.723 nan 8.270 nan 0.000 0.440 81 H N 1.073 120.189 119.070 0.077 0.000 2.293 81 H HA -0.074 4.482 4.556 0.001 0.000 0.300 81 H C 1.360 176.700 175.328 0.019 0.000 1.082 81 H CA 1.609 57.682 56.048 0.041 0.000 1.308 81 H CB 0.213 29.990 29.762 0.026 0.000 1.375 81 H HN 0.113 nan 8.280 nan 0.000 0.495 82 N N 0.300 118.950 118.700 -0.082 0.000 2.223 82 N HA -0.164 4.577 4.740 0.001 0.000 0.185 82 N C 1.851 177.260 175.510 -0.168 0.000 1.016 82 N CA 0.930 53.878 53.050 -0.169 0.000 0.863 82 N CB -0.848 37.538 38.487 -0.169 0.000 0.983 82 N HN 0.458 nan 8.380 nan 0.000 0.429 83 Y N 1.221 121.391 120.300 -0.217 0.000 2.165 83 Y HA -0.137 4.414 4.550 0.001 0.000 0.286 83 Y C 2.338 178.049 175.900 -0.315 0.000 1.155 83 Y CA 1.934 59.809 58.100 -0.374 0.000 1.164 83 Y CB -0.600 37.526 38.460 -0.557 0.000 0.978 83 Y HN 0.050 nan 8.280 nan 0.000 0.513 84 G N -0.894 107.865 108.800 -0.067 0.000 2.422 84 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 84 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 84 G C 1.643 176.412 174.900 -0.217 0.000 1.146 84 G CA 1.257 46.289 45.100 -0.113 0.000 0.769 84 G HN 0.358 nan 8.290 nan 0.000 0.547 85 V N 1.017 120.766 119.914 -0.275 0.000 2.427 85 V HA 0.020 4.140 4.120 0.001 0.000 0.248 85 V C 2.801 178.761 176.094 -0.223 0.000 1.051 85 V CA 1.920 64.087 62.300 -0.222 0.000 1.048 85 V CB -0.467 31.214 31.823 -0.237 0.000 0.666 85 V HN 0.449 nan 8.190 nan 0.000 0.456 86 G N -1.014 107.540 108.800 -0.410 0.000 3.126 86 G HA2 -0.036 3.925 3.960 0.001 0.000 0.224 86 G HA3 -0.036 3.925 3.960 0.001 0.000 0.224 86 G C 1.284 175.620 174.900 -0.939 0.000 1.142 86 G CA 0.484 45.104 45.100 -0.800 0.000 0.759 86 G HN 0.550 nan 8.290 nan 0.000 0.550 87 E N 1.788 121.587 120.200 -0.668 0.000 2.070 87 E HA -0.253 4.098 4.350 0.001 0.000 0.197 87 E C 2.573 178.942 176.600 -0.385 0.000 1.004 87 E CA 1.902 57.942 56.400 -0.600 0.000 0.805 87 E CB -0.181 29.217 29.700 -0.503 0.000 0.744 87 E HN 0.453 nan 8.360 nan 0.000 0.451 88 S N 0.053 115.602 115.700 -0.253 0.000 2.399 88 S HA -0.184 4.286 4.470 0.001 0.000 0.231 88 S C 1.646 176.238 174.600 -0.015 0.000 1.022 88 S CA 1.233 59.383 58.200 -0.083 0.000 0.983 88 S CB -0.653 62.553 63.200 0.010 0.000 0.803 88 S HN 0.549 nan 8.310 nan 0.000 0.480 89 F N 1.276 121.135 119.950 -0.151 0.000 2.682 89 F HA 0.482 5.010 4.527 0.001 0.000 0.308 89 F C 1.453 177.130 175.800 -0.204 0.000 1.093 89 F CA 0.046 57.933 58.000 -0.188 0.000 1.244 89 F CB -0.276 38.581 39.000 -0.239 0.000 1.052 89 F HN 0.295 nan 8.300 nan 0.000 0.573 90 T N -2.912 111.422 114.554 -0.367 0.000 3.478 90 T HA 0.122 4.472 4.350 0.001 0.000 0.223 90 T C 1.597 176.318 174.700 0.035 0.000 0.958 90 T CA 0.921 62.947 62.100 -0.122 0.000 1.324 90 T CB -0.832 67.886 68.868 -0.249 0.000 1.262 90 T HN -0.044 nan 8.240 nan 0.000 0.379 91 V N 2.350 122.181 119.914 -0.139 0.000 2.380 91 V HA -0.120 4.000 4.120 0.001 0.000 0.251 91 V C 2.540 178.648 176.094 0.023 0.000 1.063 91 V CA 1.789 64.045 62.300 -0.073 0.000 1.055 91 V CB -0.784 30.892 31.823 -0.245 0.000 0.657 91 V HN 0.528 nan 8.190 nan 0.000 0.455 92 Q N -0.566 119.229 119.800 -0.008 0.000 2.319 92 Q HA 0.133 4.474 4.340 0.001 0.000 0.202 92 Q C 1.119 177.183 176.000 0.107 0.000 0.896 92 Q CA -0.141 55.687 55.803 0.041 0.000 0.942 92 Q CB 0.015 28.753 28.738 -0.001 0.000 1.083 92 Q HN 0.595 nan 8.270 nan 0.000 0.510 93 R N 1.728 122.324 120.500 0.160 0.000 2.484 93 R HA 0.032 4.373 4.340 0.001 0.000 0.293 93 R C -0.585 175.919 176.300 0.339 0.000 1.023 93 R CA 0.407 56.625 56.100 0.196 0.000 1.037 93 R CB 0.462 30.831 30.300 0.114 0.000 0.951 93 R HN -0.165 nan 8.270 nan 0.000 0.418 94 R N 4.187 124.845 120.500 0.264 0.000 2.500 94 R HA 0.315 4.655 4.340 0.001 0.000 0.299 94 R C -1.508 174.955 176.300 0.272 0.000 1.038 94 R CA -0.760 55.532 56.100 0.321 0.000 0.903 94 R CB 2.047 32.494 30.300 0.245 0.000 1.177 94 R HN 0.343 nan 8.270 nan 0.000 0.455 95 V N 4.852 124.958 119.914 0.320 0.000 2.444 95 V HA 0.304 4.425 4.120 0.001 0.000 0.294 95 V C -0.365 175.783 176.094 0.089 0.000 1.022 95 V CA -1.193 61.191 62.300 0.139 0.000 0.850 95 V CB 1.187 33.075 31.823 0.108 0.000 0.992 95 V HN 0.627 nan 8.190 nan 0.000 0.426 96 Y N 5.815 126.137 120.300 0.037 0.000 2.379 96 Y HA 0.696 5.247 4.550 0.001 0.000 0.337 96 Y C -2.297 173.569 175.900 -0.057 0.000 1.238 96 Y CA -2.847 55.202 58.100 -0.085 0.000 1.405 96 Y CB -0.142 38.303 38.460 -0.025 0.000 1.310 96 Y HN 0.428 nan 8.280 nan 0.000 0.569 97 P HA 0.231 nan 4.420 nan 0.000 0.281 97 P C -1.451 175.989 177.300 0.233 0.000 1.264 97 P CA -0.579 62.615 63.100 0.157 0.000 0.824 97 P CB 1.794 33.481 31.700 -0.022 0.000 1.092 98 E N 0.474 120.784 120.200 0.183 0.000 2.151 98 E HA 0.421 4.771 4.350 0.001 0.000 0.275 98 E C -1.372 175.297 176.600 0.115 0.000 0.936 98 E CA -0.806 55.691 56.400 0.161 0.000 0.777 98 E CB 1.020 30.800 29.700 0.134 0.000 1.108 98 E HN 0.072 nan 8.360 nan 0.000 0.401 99 V N 4.298 124.261 119.914 0.082 0.000 2.417 99 V HA 0.485 4.606 4.120 0.001 0.000 0.291 99 V C -0.422 175.713 176.094 0.069 0.000 1.024 99 V CA -0.623 61.705 62.300 0.047 0.000 0.861 99 V CB 1.887 33.704 31.823 -0.010 0.000 0.985 99 V HN 0.802 nan 8.190 nan 0.000 0.436 100 T N 4.038 118.647 114.554 0.092 0.000 2.848 100 T HA 0.593 4.944 4.350 0.001 0.000 0.285 100 T C -0.634 174.155 174.700 0.149 0.000 0.995 100 T CA -0.446 61.744 62.100 0.150 0.000 0.970 100 T CB 1.863 70.856 68.868 0.209 0.000 0.976 100 T HN 0.312 nan 8.240 nan 0.000 0.441 101 V N 4.946 124.951 119.914 0.152 0.000 2.409 101 V HA 0.683 4.803 4.120 0.001 0.000 0.291 101 V C -1.160 174.990 176.094 0.093 0.000 1.020 101 V CA -0.785 61.549 62.300 0.057 0.000 0.848 101 V CB 0.658 32.526 31.823 0.076 0.000 0.990 101 V HN 0.920 nan 8.190 nan 0.000 0.430 102 Y N 4.825 125.068 120.300 -0.096 0.000 2.544 102 Y HA 0.843 5.394 4.550 0.001 0.000 0.342 102 Y C -3.047 172.713 175.900 -0.232 0.000 1.062 102 Y CA -2.913 55.114 58.100 -0.121 0.000 1.023 102 Y CB 1.676 40.129 38.460 -0.011 0.000 1.308 102 Y HN 0.434 nan 8.280 nan 0.000 0.457 103 P HA 0.448 nan 4.420 nan 0.000 0.276 103 P C 0.010 177.293 177.300 -0.028 0.000 1.261 103 P CA 0.752 63.715 63.100 -0.229 0.000 0.800 103 P CB 1.188 32.805 31.700 -0.138 0.000 1.066 115 L N 5.050 125.966 121.223 -0.512 0.000 2.309 115 L HA 0.788 5.129 4.340 0.001 0.000 0.282 115 L C -0.626 176.019 176.870 -0.374 0.000 1.036 115 L CA -1.030 53.451 54.840 -0.598 0.000 0.806 115 L CB 1.948 43.452 42.059 -0.926 0.000 1.220 115 L HN 0.371 nan 8.230 nan 0.000 0.429 116 V N 1.828 121.512 119.914 -0.384 0.000 2.495 116 V HA 0.276 4.397 4.120 0.001 0.000 0.298 116 V C -0.525 175.456 176.094 -0.188 0.000 1.031 116 V CA -0.633 61.470 62.300 -0.329 0.000 0.871 116 V CB 1.972 33.346 31.823 -0.748 0.000 0.988 116 V HN 0.859 nan 8.190 nan 0.000 0.432 117 c N 4.609 123.228 118.600 0.032 0.000 2.291 117 c HA 0.648 5.219 4.570 0.001 0.000 0.322 117 c C 0.547 174.611 174.090 -0.043 0.000 1.205 117 c CA -0.310 55.968 56.329 -0.084 0.000 1.495 117 c CB 0.003 42.295 42.510 -0.363 0.000 2.127 117 c HN 0.926 nan 8.230 nan 0.000 0.452 118 S N 4.483 120.196 115.700 0.022 0.000 2.457 118 S HA 0.704 5.175 4.470 0.001 0.000 0.289 118 S C -0.626 174.032 174.600 0.096 0.000 1.163 118 S CA -0.393 57.872 58.200 0.108 0.000 1.078 118 S CB 0.674 64.013 63.200 0.231 0.000 0.987 118 S HN 0.694 nan 8.310 nan 0.000 0.482 119 V N 6.249 126.233 119.914 0.116 0.000 2.378 119 V HA 0.506 4.626 4.120 0.001 0.000 0.288 119 V C -0.597 175.680 176.094 0.306 0.000 1.016 119 V CA -0.890 61.494 62.300 0.139 0.000 0.840 119 V CB 1.002 32.840 31.823 0.025 0.000 0.994 119 V HN 0.899 nan 8.190 nan 0.000 0.431 120 N N 2.206 121.073 118.700 0.278 0.000 2.312 120 N HA 0.709 5.450 4.740 0.001 0.000 0.296 120 N C 0.735 176.386 175.510 0.235 0.000 1.193 120 N CA -0.025 53.179 53.050 0.256 0.000 0.773 120 N CB 1.794 40.367 38.487 0.143 0.000 1.435 120 N HN 0.945 nan 8.380 nan 0.000 0.484 121 G N 0.061 108.928 108.800 0.111 0.000 2.225 121 G HA2 -0.251 3.710 3.960 0.001 0.000 0.267 121 G HA3 -0.251 3.710 3.960 0.001 0.000 0.267 121 G C -0.301 174.656 174.900 0.094 0.000 1.024 121 G CA 0.775 45.901 45.100 0.043 0.000 0.784 121 G HN 0.554 nan 8.290 nan 0.000 0.507 122 F N -1.522 118.496 119.950 0.112 0.000 2.440 122 F HA 0.872 5.399 4.527 0.001 0.000 0.328 122 F C -0.226 175.814 175.800 0.400 0.000 1.070 122 F CA -2.562 55.503 58.000 0.107 0.000 1.011 122 F CB 1.253 40.206 39.000 -0.078 0.000 1.226 122 F HN 0.130 nan 8.300 nan 0.000 0.491 123 Y N 2.805 123.395 120.300 0.482 0.000 2.482 123 Y HA 0.450 5.000 4.550 0.001 0.000 0.334 123 Y C -2.830 173.423 175.900 0.589 0.000 1.091 123 Y CA -2.209 56.208 58.100 0.527 0.000 1.027 123 Y CB 2.418 41.086 38.460 0.347 0.000 1.306 123 Y HN 0.536 nan 8.280 nan 0.000 0.446 124 P HA 0.178 nan 4.420 nan 0.000 0.297 124 P C 0.380 177.526 177.300 -0.258 0.000 1.303 124 P CA 0.356 63.064 63.100 -0.654 0.000 0.753 124 P CB 1.009 32.401 31.700 -0.514 0.000 1.281 125 G N -0.536 107.826 108.800 -0.729 0.000 2.443 125 G HA2 -0.114 3.847 3.960 0.001 0.000 0.219 125 G HA3 -0.114 3.847 3.960 0.001 0.000 0.219 125 G C 0.576 175.278 174.900 -0.330 0.000 1.131 125 G CA 0.276 44.748 45.100 -1.045 0.000 0.775 125 G HN 0.490 nan 8.290 nan 0.000 0.547 126 S N 0.291 115.831 115.700 -0.267 0.000 2.509 126 S HA 0.403 4.873 4.470 0.001 0.000 0.287 126 S C -0.252 174.236 174.600 -0.186 0.000 1.248 126 S CA 0.161 58.241 58.200 -0.199 0.000 1.089 126 S CB 0.537 63.619 63.200 -0.197 0.000 0.900 126 S HN 0.330 nan 8.310 nan 0.000 0.496 127 I N 2.154 122.638 120.570 -0.143 0.000 3.195 127 I HA 0.477 4.647 4.170 0.001 0.000 0.313 127 I C -1.341 174.697 176.117 -0.133 0.000 1.237 127 I CA -0.589 60.606 61.300 -0.174 0.000 0.963 127 I CB 2.262 40.048 38.000 -0.356 0.000 1.278 127 I HN 0.494 nan 8.210 nan 0.000 0.460 128 E N 3.443 123.566 120.200 -0.128 0.000 2.294 128 E HA 0.506 4.857 4.350 0.001 0.000 0.272 128 E C -2.035 174.509 176.600 -0.093 0.000 0.896 128 E CA -0.519 55.829 56.400 -0.086 0.000 0.802 128 E CB 2.198 31.864 29.700 -0.056 0.000 1.267 128 E HN 0.339 nan 8.360 nan 0.000 0.406 129 V N 4.697 124.556 119.914 -0.090 0.000 2.448 129 V HA 0.583 4.703 4.120 0.001 0.000 0.295 129 V C -0.195 175.846 176.094 -0.089 0.000 1.025 129 V CA -0.654 61.577 62.300 -0.116 0.000 0.859 129 V CB 1.601 33.340 31.823 -0.140 0.000 0.988 129 V HN 0.616 nan 8.190 nan 0.000 0.431 130 R N 2.635 123.086 120.500 -0.081 0.000 2.744 130 R HA 0.511 4.851 4.340 0.001 0.000 0.279 130 R C -1.725 174.548 176.300 -0.046 0.000 0.977 130 R CA -0.568 55.504 56.100 -0.046 0.000 0.906 130 R CB 2.516 32.817 30.300 0.002 0.000 1.197 130 R HN 0.642 nan 8.270 nan 0.000 0.463 131 W N 2.016 123.279 121.300 -0.062 0.000 2.469 131 W HA 0.452 5.113 4.660 0.001 0.000 0.320 131 W C -0.766 175.685 176.519 -0.114 0.000 1.086 131 W CA -0.317 57.042 57.345 0.024 0.000 1.211 131 W CB 1.107 30.573 29.460 0.010 0.000 1.298 131 W HN 0.337 nan 8.180 nan 0.000 0.525 132 F N 2.467 122.664 119.950 0.411 0.000 2.551 132 F HA 0.514 5.041 4.527 0.001 0.000 0.316 132 F C 0.019 175.929 175.800 0.184 0.000 1.089 132 F CA -1.267 56.865 58.000 0.221 0.000 0.915 132 F CB 2.043 41.118 39.000 0.124 0.000 1.186 132 F HN 0.092 nan 8.300 nan 0.000 0.456 133 R N 2.671 123.285 120.500 0.190 0.000 2.435 133 R HA 0.320 4.660 4.340 0.001 0.000 0.308 133 R C -0.562 175.710 176.300 -0.046 0.000 0.975 133 R CA -0.386 55.654 56.100 -0.100 0.000 0.867 133 R CB 0.434 30.636 30.300 -0.163 0.000 1.171 133 R HN 0.787 nan 8.270 nan 0.000 0.470 134 N N 3.131 121.784 118.700 -0.079 0.000 2.714 134 N HA -0.211 4.529 4.740 0.001 0.000 0.253 134 N C 0.533 176.068 175.510 0.041 0.000 1.024 134 N CA 1.570 54.602 53.050 -0.029 0.000 0.726 134 N CB -0.750 37.706 38.487 -0.052 0.000 0.908 134 N HN 1.128 nan 8.380 nan 0.000 0.542 135 G N -1.285 107.573 108.800 0.098 0.000 2.212 135 G HA2 -0.369 3.592 3.960 0.001 0.000 0.266 135 G HA3 -0.369 3.592 3.960 0.001 0.000 0.266 135 G C 0.060 175.130 174.900 0.283 0.000 0.978 135 G CA 0.991 46.169 45.100 0.129 0.000 0.632 135 G HN 0.573 nan 8.290 nan 0.000 0.537 136 Q N 0.480 120.430 119.800 0.251 0.000 2.274 136 Q HA 0.635 4.975 4.340 0.001 0.000 0.260 136 Q C -0.049 176.009 176.000 0.097 0.000 0.974 136 Q CA -0.548 55.365 55.803 0.183 0.000 0.876 136 Q CB 1.053 29.832 28.738 0.068 0.000 1.297 136 Q HN 0.435 nan 8.270 nan 0.000 0.446 137 E N 1.928 122.042 120.200 -0.143 0.000 2.338 137 E HA 0.055 4.405 4.350 0.001 0.000 0.272 137 E C -0.712 175.751 176.600 -0.229 0.000 1.029 137 E CA -0.279 55.798 56.400 -0.539 0.000 0.872 137 E CB 0.684 30.019 29.700 -0.608 0.000 1.015 137 E HN 0.410 nan 8.360 nan 0.000 0.417 138 E N 3.552 123.647 120.200 -0.175 0.000 2.259 138 E HA 0.100 4.451 4.350 0.001 0.000 0.281 138 E C -0.064 176.502 176.600 -0.057 0.000 1.027 138 E CA -0.020 56.345 56.400 -0.059 0.000 0.838 138 E CB 1.613 31.319 29.700 0.010 0.000 1.066 138 E HN 0.501 nan 8.360 nan 0.000 0.401 139 K N 0.695 121.068 120.400 -0.046 0.000 2.286 139 K HA 0.116 4.437 4.320 0.001 0.000 0.203 139 K C 0.489 177.074 176.600 -0.024 0.000 1.078 139 K CA 0.468 56.733 56.287 -0.036 0.000 0.957 139 K CB 0.291 32.770 32.500 -0.035 0.000 1.018 139 K HN 0.325 nan 8.250 nan 0.000 0.484 140 T N -0.028 114.510 114.554 -0.028 0.000 2.922 140 T HA 0.381 4.731 4.350 0.001 0.000 0.285 140 T C 0.758 175.434 174.700 -0.041 0.000 1.005 140 T CA 0.092 62.175 62.100 -0.028 0.000 1.061 140 T CB 1.400 70.253 68.868 -0.026 0.000 1.007 140 T HN 0.514 nan 8.240 nan 0.000 0.502 141 G N 0.690 109.463 108.800 -0.044 0.000 2.160 141 G HA2 -0.187 3.774 3.960 0.001 0.000 0.251 141 G HA3 -0.187 3.774 3.960 0.001 0.000 0.251 141 G C -0.068 174.782 174.900 -0.082 0.000 1.008 141 G CA -0.104 44.956 45.100 -0.067 0.000 0.724 141 G HN 0.793 nan 8.290 nan 0.000 0.514 142 V N 0.414 120.303 119.914 -0.041 0.000 2.378 142 V HA 0.647 4.768 4.120 0.001 0.000 0.288 142 V C 0.229 176.331 176.094 0.014 0.000 1.016 142 V CA -0.793 61.504 62.300 -0.006 0.000 0.840 142 V CB 1.870 33.723 31.823 0.051 0.000 0.994 142 V HN 0.311 nan 8.190 nan 0.000 0.431 143 V N 3.641 123.567 119.914 0.019 0.000 2.540 143 V HA 0.637 4.758 4.120 0.001 0.000 0.302 143 V C 0.015 176.136 176.094 0.046 0.000 1.035 143 V CA -0.349 61.965 62.300 0.022 0.000 0.873 143 V CB 2.034 33.858 31.823 0.003 0.000 0.992 143 V HN 0.825 nan 8.190 nan 0.000 0.428 144 S N 1.807 117.532 115.700 0.042 0.000 2.568 144 S HA 0.485 4.955 4.470 0.001 0.000 0.302 144 S C 1.010 175.635 174.600 0.042 0.000 1.082 144 S CA 0.205 58.434 58.200 0.049 0.000 1.009 144 S CB 1.931 65.157 63.200 0.044 0.000 1.069 144 S HN 1.008 nan 8.310 nan 0.000 0.500 145 T N 0.681 115.265 114.554 0.050 0.000 3.065 145 T HA 0.505 4.855 4.350 0.001 0.000 0.252 145 T C 1.189 175.919 174.700 0.051 0.000 1.099 145 T CA 0.609 62.739 62.100 0.049 0.000 1.063 145 T CB -0.743 68.159 68.868 0.058 0.000 0.948 145 T HN 1.659 nan 8.240 nan 0.000 0.506 146 G N 1.167 110.000 108.800 0.055 0.000 2.698 146 G HA2 -0.000 3.960 3.960 0.001 0.000 0.225 146 G HA3 -0.000 3.960 3.960 0.001 0.000 0.225 146 G C -1.035 173.912 174.900 0.080 0.000 1.345 146 G CA -0.556 44.576 45.100 0.053 0.000 0.871 146 G HN 0.522 nan 8.290 nan 0.000 0.540 147 L N 0.404 121.671 121.223 0.073 0.000 2.319 147 L HA 0.691 5.031 4.340 0.001 0.000 0.280 147 L C 0.561 177.516 176.870 0.141 0.000 1.099 147 L CA -0.113 54.791 54.840 0.107 0.000 0.828 147 L CB 0.814 42.886 42.059 0.022 0.000 1.150 147 L HN 0.460 nan 8.230 nan 0.000 0.442 148 I N 4.069 124.746 120.570 0.177 0.000 2.406 148 I HA 0.319 4.489 4.170 0.001 0.000 0.290 148 I C -0.109 176.087 176.117 0.131 0.000 0.999 148 I CA -0.654 60.723 61.300 0.129 0.000 1.124 148 I CB 1.577 39.626 38.000 0.082 0.000 1.289 148 I HN 0.510 nan 8.210 nan 0.000 0.441 149 Q N 4.589 124.413 119.800 0.040 0.000 2.267 149 Q HA 0.271 4.611 4.340 0.001 0.000 0.255 149 Q C 0.258 176.157 176.000 -0.168 0.000 0.923 149 Q CA -0.388 55.313 55.803 -0.171 0.000 0.925 149 Q CB 1.415 30.048 28.738 -0.175 0.000 1.195 149 Q HN 0.539 nan 8.270 nan 0.000 0.417 150 N N 1.319 119.878 118.700 -0.235 0.000 2.373 150 N HA 0.053 4.793 4.740 0.001 0.000 0.181 150 N C 0.868 176.297 175.510 -0.135 0.000 1.082 150 N CA 0.886 53.849 53.050 -0.144 0.000 0.885 150 N CB 0.896 39.310 38.487 -0.121 0.000 0.977 150 N HN 0.904 nan 8.380 nan 0.000 0.462 151 G N 1.785 110.467 108.800 -0.197 0.000 2.176 151 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 151 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 151 G C 0.061 174.904 174.900 -0.094 0.000 0.979 151 G CA 0.546 45.552 45.100 -0.156 0.000 0.641 151 G HN 0.519 nan 8.290 nan 0.000 0.530 152 D N -1.558 118.802 120.400 -0.067 0.000 2.559 152 D HA 0.296 4.937 4.640 0.001 0.000 0.234 152 D C 0.625 177.032 176.300 0.179 0.000 1.226 152 D CA -0.956 53.083 54.000 0.064 0.000 0.830 152 D CB -0.776 40.031 40.800 0.012 0.000 1.028 152 D HN 0.651 nan 8.370 nan 0.000 0.492 153 W N 0.548 121.716 121.300 -0.221 0.000 4.301 153 W HA -0.211 4.450 4.660 0.001 0.000 0.360 153 W C -0.161 176.247 176.519 -0.185 0.000 1.371 153 W CA 0.833 58.015 57.345 -0.271 0.000 0.781 153 W CB -2.652 26.592 29.460 -0.360 0.000 2.488 153 W HN 0.316 nan 8.180 nan 0.000 1.350 154 T N -3.037 111.442 114.554 -0.125 0.000 2.900 154 T HA 0.827 5.177 4.350 0.001 0.000 0.303 154 T C -0.609 173.828 174.700 -0.439 0.000 1.142 154 T CA -0.961 61.067 62.100 -0.120 0.000 1.007 154 T CB 2.277 71.106 68.868 -0.065 0.000 1.156 154 T HN -0.050 nan 8.240 nan 0.000 0.490 155 F N 0.670 120.331 119.950 -0.481 0.000 2.618 155 F HA 0.775 5.303 4.527 0.001 0.000 0.332 155 F C 0.235 175.620 175.800 -0.691 0.000 1.061 155 F CA -0.803 56.809 58.000 -0.645 0.000 0.974 155 F CB 2.203 40.649 39.000 -0.923 0.000 1.310 155 F HN 0.925 nan 8.300 nan 0.000 0.491 156 Q N -0.497 119.261 119.800 -0.070 0.000 2.482 156 Q HA 0.741 5.082 4.340 0.001 0.000 0.286 156 Q C -1.649 174.511 176.000 0.268 0.000 1.007 156 Q CA -0.964 54.934 55.803 0.158 0.000 0.801 156 Q CB 2.629 31.431 28.738 0.107 0.000 1.455 156 Q HN 0.641 nan 8.270 nan 0.000 0.398 157 T N 0.743 115.482 114.554 0.307 0.000 2.957 157 T HA 0.557 4.907 4.350 0.001 0.000 0.336 157 T C -2.139 172.650 174.700 0.149 0.000 1.462 157 T CA -0.485 61.744 62.100 0.214 0.000 1.073 157 T CB 1.303 70.313 68.868 0.235 0.000 1.319 157 T HN 0.486 nan 8.240 nan 0.000 0.485 158 L N 3.643 124.931 121.223 0.107 0.000 2.341 158 L HA 0.764 5.105 4.340 0.001 0.000 0.278 158 L C -0.572 176.341 176.870 0.071 0.000 1.005 158 L CA -0.694 54.195 54.840 0.082 0.000 0.818 158 L CB 2.086 44.195 42.059 0.082 0.000 1.259 158 L HN 0.452 nan 8.230 nan 0.000 0.418 159 V N 4.182 124.142 119.914 0.077 0.000 2.376 159 V HA 0.508 4.628 4.120 0.001 0.000 0.287 159 V C 0.007 176.276 176.094 0.292 0.000 1.015 159 V CA -0.468 61.916 62.300 0.141 0.000 0.834 159 V CB 1.447 33.325 31.823 0.091 0.000 1.001 159 V HN 0.710 nan 8.190 nan 0.000 0.428 160 M N 5.400 125.106 119.600 0.176 0.000 2.367 160 M HA 0.627 5.107 4.480 0.001 0.000 0.339 160 M C -0.929 175.324 176.300 -0.077 0.000 1.177 160 M CA -0.668 54.669 55.300 0.061 0.000 1.068 160 M CB 1.870 34.448 32.600 -0.036 0.000 1.602 160 M HN 0.465 nan 8.290 nan 0.000 0.457 161 L N 2.056 123.041 121.223 -0.396 0.000 2.376 161 L HA 0.475 4.816 4.340 0.001 0.000 0.275 161 L C -0.794 175.811 176.870 -0.441 0.000 0.987 161 L CA -0.378 54.101 54.840 -0.601 0.000 0.828 161 L CB 1.548 42.785 42.059 -1.369 0.000 1.249 161 L HN 0.542 nan 8.230 nan 0.000 0.409 162 E N 2.420 122.454 120.200 -0.275 0.000 2.220 162 E HA 0.208 4.558 4.350 0.001 0.000 0.272 162 E C -0.705 175.771 176.600 -0.207 0.000 1.099 162 E CA 0.425 56.703 56.400 -0.202 0.000 0.907 162 E CB 0.442 30.067 29.700 -0.125 0.000 1.022 162 E HN 0.592 nan 8.360 nan 0.000 0.428 163 T N 3.482 117.897 114.554 -0.231 0.000 2.767 163 T HA 0.307 4.657 4.350 0.001 0.000 0.284 163 T C -1.033 173.618 174.700 -0.083 0.000 0.973 163 T CA -0.656 61.327 62.100 -0.194 0.000 0.996 163 T CB 0.650 69.295 68.868 -0.372 0.000 0.927 163 T HN 0.242 nan 8.240 nan 0.000 0.456 164 V N 9.315 129.224 119.914 -0.008 0.000 2.247 164 V HA 0.449 4.569 4.120 0.001 0.000 0.262 164 V C -2.127 174.008 176.094 0.069 0.000 1.096 164 V CA -2.030 60.281 62.300 0.017 0.000 0.895 164 V CB 0.014 31.848 31.823 0.017 0.000 1.141 164 V HN 0.825 nan 8.190 nan 0.000 0.478 165 P HA 0.093 nan 4.420 nan 0.000 0.274 165 P C -0.343 177.024 177.300 0.112 0.000 1.224 165 P CA 0.380 63.544 63.100 0.108 0.000 0.803 165 P CB 0.265 32.007 31.700 0.070 0.000 0.876 166 R N -1.640 118.936 120.500 0.126 0.000 3.033 166 R HA 0.244 4.585 4.340 0.001 0.000 0.284 166 R C -1.130 175.219 176.300 0.082 0.000 0.997 166 R CA -0.677 55.476 56.100 0.089 0.000 0.851 166 R CB 0.832 31.179 30.300 0.078 0.000 1.297 166 R HN 0.534 nan 8.270 nan 0.000 0.518 167 S N 0.204 115.933 115.700 0.049 0.000 2.481 167 S HA 0.393 4.863 4.470 0.001 0.000 0.276 167 S C 0.990 175.605 174.600 0.026 0.000 1.247 167 S CA 0.351 58.572 58.200 0.034 0.000 1.053 167 S CB 1.168 64.380 63.200 0.020 0.000 0.925 167 S HN 1.062 nan 8.310 nan 0.000 0.491 168 G N 2.283 111.096 108.800 0.021 0.000 2.203 168 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 168 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 168 G C -0.128 174.779 174.900 0.012 0.000 1.012 168 G CA 0.463 45.566 45.100 0.006 0.000 0.749 168 G HN 1.076 nan 8.290 nan 0.000 0.512 169 E N -0.861 119.361 120.200 0.038 0.000 2.301 169 E HA 0.628 4.979 4.350 0.001 0.000 0.275 169 E C -0.159 176.448 176.600 0.012 0.000 1.030 169 E CA -0.932 55.462 56.400 -0.011 0.000 0.852 169 E CB 2.566 32.232 29.700 -0.057 0.000 1.060 169 E HN 0.439 nan 8.360 nan 0.000 0.401 170 V N 3.919 123.803 119.914 -0.051 0.000 2.472 170 V HA 0.316 4.436 4.120 0.001 0.000 0.290 170 V C -1.586 174.495 176.094 -0.021 0.000 1.037 170 V CA -0.522 61.811 62.300 0.055 0.000 0.908 170 V CB 0.559 32.415 31.823 0.055 0.000 0.985 170 V HN 0.641 nan 8.190 nan 0.000 0.454 171 Y N 3.336 123.834 120.300 0.331 0.000 2.352 171 Y HA 0.632 5.183 4.550 0.001 0.000 0.339 171 Y C 0.593 176.772 175.900 0.465 0.000 0.992 171 Y CA -0.494 57.861 58.100 0.424 0.000 1.100 171 Y CB 2.279 41.010 38.460 0.452 0.000 1.192 171 Y HN 0.561 nan 8.280 nan 0.000 0.458 172 T N 2.643 117.541 114.554 0.573 0.000 2.824 172 T HA 0.264 4.614 4.350 0.001 0.000 0.282 172 T C -1.215 173.611 174.700 0.209 0.000 0.993 172 T CA -0.530 61.769 62.100 0.331 0.000 0.967 172 T CB 0.876 69.829 68.868 0.142 0.000 0.960 172 T HN 0.744 nan 8.240 nan 0.000 0.441 173 c N 4.759 123.272 118.600 -0.144 0.000 2.255 173 c HA 0.586 5.157 4.570 0.001 0.000 0.326 173 c C 0.095 174.059 174.090 -0.211 0.000 1.258 173 c CA -0.405 55.614 56.329 -0.516 0.000 1.676 173 c CB -0.516 41.509 42.510 -0.809 0.000 2.314 173 c HN 0.947 nan 8.230 nan 0.000 0.509 174 Q N 4.671 124.412 119.800 -0.097 0.000 2.316 174 Q HA 0.709 5.050 4.340 0.001 0.000 0.264 174 Q C -1.570 174.390 176.000 -0.068 0.000 0.987 174 Q CA -0.432 55.345 55.803 -0.044 0.000 0.852 174 Q CB 1.624 30.396 28.738 0.056 0.000 1.287 174 Q HN 0.676 nan 8.270 nan 0.000 0.448 175 V N 3.800 123.665 119.914 -0.083 0.000 2.540 175 V HA 0.407 4.527 4.120 0.001 0.000 0.302 175 V C -0.831 175.227 176.094 -0.060 0.000 1.035 175 V CA -0.700 61.542 62.300 -0.097 0.000 0.873 175 V CB 1.882 33.624 31.823 -0.134 0.000 0.992 175 V HN 0.844 nan 8.190 nan 0.000 0.428 176 E N 3.726 123.894 120.200 -0.053 0.000 2.187 176 E HA 0.580 4.930 4.350 0.001 0.000 0.268 176 E C -1.193 175.407 176.600 0.000 0.000 0.896 176 E CA -0.588 55.799 56.400 -0.021 0.000 0.766 176 E CB 1.944 31.630 29.700 -0.022 0.000 1.142 176 E HN 0.721 nan 8.360 nan 0.000 0.408 177 H N 3.072 122.091 119.070 -0.086 0.000 3.046 177 H HA 0.187 4.744 4.556 0.001 0.000 0.363 177 H C -2.410 172.908 175.328 -0.017 0.000 1.203 177 H CA -1.926 54.075 56.048 -0.078 0.000 1.169 177 H CB 2.212 31.909 29.762 -0.109 0.000 1.851 177 H HN 0.220 nan 8.280 nan 0.000 0.546 178 P HA -0.145 nan 4.420 nan 0.000 0.220 178 P C 1.178 178.543 177.300 0.108 0.000 1.144 178 P CA 1.852 64.874 63.100 -0.129 0.000 0.800 178 P CB 0.213 31.769 31.700 -0.240 0.000 0.772 179 S N -2.250 113.700 115.700 0.418 0.000 2.562 179 S HA 0.062 4.532 4.470 0.001 0.000 0.221 179 S C 0.630 175.364 174.600 0.224 0.000 0.975 179 S CA 0.120 58.532 58.200 0.354 0.000 0.918 179 S CB -0.789 62.674 63.200 0.438 0.000 0.772 179 S HN 0.023 nan 8.310 nan 0.000 0.531 180 L N 0.599 121.935 121.223 0.188 0.000 2.334 180 L HA 0.434 4.775 4.340 0.001 0.000 0.272 180 L C 1.312 178.210 176.870 0.047 0.000 1.020 180 L CA -0.682 54.209 54.840 0.085 0.000 0.812 180 L CB 1.458 43.553 42.059 0.060 0.000 1.264 180 L HN -0.024 nan 8.230 nan 0.000 0.439 181 T N -0.566 113.999 114.554 0.017 0.000 2.851 181 T HA -0.004 4.346 4.350 0.001 0.000 0.262 181 T C 0.597 175.296 174.700 -0.001 0.000 1.043 181 T CA 1.034 63.138 62.100 0.007 0.000 1.140 181 T CB 0.087 68.953 68.868 -0.003 0.000 0.872 181 T HN 0.765 nan 8.240 nan 0.000 0.446 182 S N 0.882 116.576 115.700 -0.010 0.000 2.627 182 S HA 0.621 5.091 4.470 0.001 0.000 0.283 182 S C -3.176 171.410 174.600 -0.023 0.000 1.127 182 S CA -1.703 56.486 58.200 -0.018 0.000 0.863 182 S CB 1.609 64.793 63.200 -0.027 0.000 1.121 182 S HN -0.015 nan 8.310 nan 0.000 0.479 183 P HA 0.190 nan 4.420 nan 0.000 0.266 183 P C -0.874 176.396 177.300 -0.050 0.000 1.195 183 P CA -0.352 62.727 63.100 -0.035 0.000 0.768 183 P CB 0.262 31.939 31.700 -0.039 0.000 0.838 184 L N 3.176 124.367 121.223 -0.053 0.000 2.326 184 L HA 0.460 4.800 4.340 0.001 0.000 0.278 184 L C -0.133 176.695 176.870 -0.069 0.000 1.092 184 L CA 0.578 55.381 54.840 -0.062 0.000 0.810 184 L CB 0.782 42.804 42.059 -0.061 0.000 1.153 184 L HN 0.355 nan 8.230 nan 0.000 0.439 185 T N 3.930 118.445 114.554 -0.064 0.000 2.893 185 T HA 0.750 5.101 4.350 0.001 0.000 0.291 185 T C -1.344 173.336 174.700 -0.035 0.000 1.028 185 T CA -0.423 61.638 62.100 -0.065 0.000 0.995 185 T CB 1.778 70.599 68.868 -0.078 0.000 1.051 185 T HN 0.375 nan 8.240 nan 0.000 0.470 186 V N 3.036 122.937 119.914 -0.021 0.000 2.567 186 V HA 0.367 4.488 4.120 0.001 0.000 0.298 186 V C -0.644 175.507 176.094 0.095 0.000 1.047 186 V CA -0.886 61.434 62.300 0.033 0.000 0.880 186 V CB 1.850 33.691 31.823 0.029 0.000 1.009 186 V HN 0.864 nan 8.190 nan 0.000 0.429 187 E N 3.413 123.691 120.200 0.131 0.000 2.191 187 E HA 0.426 4.776 4.350 0.001 0.000 0.278 187 E C -1.403 175.382 176.600 0.309 0.000 0.972 187 E CA -0.585 55.937 56.400 0.203 0.000 0.804 187 E CB 2.495 32.267 29.700 0.121 0.000 1.110 187 E HN 0.648 nan 8.360 nan 0.000 0.394 188 W N 3.494 124.909 121.300 0.191 0.000 2.619 188 W HA 0.340 5.000 4.660 0.001 0.000 0.327 188 W C -0.897 175.750 176.519 0.214 0.000 1.027 188 W CA -0.542 56.916 57.345 0.189 0.000 1.233 188 W CB 1.046 30.637 29.460 0.218 0.000 1.370 188 W HN 0.376 nan 8.180 nan 0.000 0.453 189 R N 4.292 124.601 120.500 -0.319 0.000 2.637 189 R HA 0.761 5.102 4.340 0.001 0.000 0.291 189 R C 0.182 175.973 176.300 -0.848 0.000 0.963 189 R CA -0.889 55.019 56.100 -0.321 0.000 0.901 189 R CB 1.842 32.048 30.300 -0.157 0.000 1.160 189 R HN 0.548 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.471 122.820 -0.581 0.000 2.254 190 A HA 0.000 4.320 4.320 0.001 0.000 0.244 190 A CA 0.000 51.716 52.037 -0.535 0.000 0.836 190 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486