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 2zet_1_A DATA FIRST_RESID 5 DATA SEQUENCE DYDYLIKLLA LGDSGVGKTT FLYRYTDNKF NPKFITTVGI DFREKRVVYD DATA SEQUENCE TQGAXXXSGK AFKVHLQLWD TAGLERFRSL TTAFFRDAXG FLLXFDLTSQ DATA SEQUENCE QSFLNVRNWX SQLQANAYCE NPDIVLIGNK ADLPDQREVN ERQARELAEK DATA SEQUENCE YGIPYFETSA ATGQNVEKSV ETLLDLIXKR XEKC 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.259 176.300 -0.068 0.000 2.045 5 D CA 0.000 53.869 54.000 -0.218 0.000 0.868 5 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 6 Y N 0.546 120.847 120.300 0.001 0.000 2.841 6 Y HA 0.306 4.856 4.550 -0.000 0.000 0.373 6 Y C -0.435 175.473 175.900 0.013 0.000 1.170 6 Y CA -0.908 57.220 58.100 0.046 0.000 1.196 6 Y CB -0.054 38.460 38.460 0.091 0.000 1.433 6 Y HN -0.067 nan 8.280 nan 0.000 0.479 7 D N 0.167 120.773 120.400 0.343 0.000 2.201 7 D HA 0.057 4.697 4.640 -0.000 0.000 0.209 7 D C -0.503 175.644 176.300 -0.254 0.000 0.961 7 D CA 1.666 55.706 54.000 0.066 0.000 0.861 7 D CB 0.414 41.403 40.800 0.315 0.000 0.997 7 D HN 0.443 nan 8.370 nan 0.000 0.486 8 Y N -0.293 120.174 120.300 0.278 0.000 2.512 8 Y HA 0.428 4.977 4.550 -0.000 0.000 0.348 8 Y C -0.641 175.233 175.900 -0.043 0.000 0.990 8 Y CA -1.204 56.963 58.100 0.112 0.000 1.033 8 Y CB 2.014 40.459 38.460 -0.026 0.000 1.259 8 Y HN -0.265 nan 8.280 nan 0.000 0.461 9 L N 4.558 125.834 121.223 0.089 0.000 2.294 9 L HA 0.611 4.951 4.340 -0.000 0.000 0.283 9 L C -1.635 175.218 176.870 -0.028 0.000 1.015 9 L CA -0.483 54.307 54.840 -0.083 0.000 0.831 9 L CB 0.208 42.262 42.059 -0.008 0.000 1.217 9 L HN 0.423 nan 8.230 nan 0.000 0.420 10 I N 4.517 125.043 120.570 -0.074 0.000 2.441 10 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 10 I C -0.079 175.985 176.117 -0.088 0.000 0.994 10 I CA -0.610 60.639 61.300 -0.084 0.000 1.144 10 I CB 1.729 39.660 38.000 -0.116 0.000 1.314 10 I HN 0.581 nan 8.210 nan 0.000 0.445 11 K N 6.557 126.915 120.400 -0.069 0.000 2.274 11 K HA 0.750 5.070 4.320 -0.000 0.000 0.262 11 K C -1.044 175.524 176.600 -0.054 0.000 0.961 11 K CA -0.473 55.804 56.287 -0.017 0.000 0.833 11 K CB 2.173 34.715 32.500 0.069 0.000 1.102 11 K HN 0.407 nan 8.250 nan 0.000 0.436 12 L N 3.459 124.672 121.223 -0.017 0.000 2.333 12 L HA 0.679 5.019 4.340 -0.000 0.000 0.263 12 L C -1.155 175.729 176.870 0.022 0.000 1.014 12 L CA -1.275 53.509 54.840 -0.093 0.000 0.820 12 L CB 1.913 43.908 42.059 -0.107 0.000 1.352 12 L HN 0.515 nan 8.230 nan 0.000 0.421 13 L N 1.233 122.397 121.223 -0.099 0.000 2.482 13 L HA 0.836 5.176 4.340 -0.000 0.000 0.263 13 L C -1.248 175.620 176.870 -0.005 0.000 0.957 13 L CA -0.205 54.650 54.840 0.024 0.000 0.836 13 L CB 2.018 44.067 42.059 -0.017 0.000 1.324 13 L HN 0.690 nan 8.230 nan 0.000 0.406 14 A N 5.554 128.380 122.820 0.011 0.000 2.304 14 A HA 0.818 5.138 4.320 -0.000 0.000 0.323 14 A C -1.094 176.418 177.584 -0.120 0.000 1.195 14 A CA -0.537 51.466 52.037 -0.057 0.000 0.826 14 A CB 0.885 19.856 19.000 -0.047 0.000 1.184 14 A HN 0.820 nan 8.150 nan 0.000 0.496 15 L N 0.537 121.619 121.223 -0.236 0.000 2.409 15 L HA 1.072 5.412 4.340 -0.000 0.000 0.262 15 L C -0.051 176.432 176.870 -0.645 0.000 0.992 15 L CA -0.497 54.077 54.840 -0.444 0.000 0.817 15 L CB 2.125 43.861 42.059 -0.537 0.000 1.350 15 L HN 1.153 nan 8.230 nan 0.000 0.411 16 G N 0.933 109.143 108.800 -0.983 0.000 2.325 16 G HA2 0.270 4.230 3.960 -0.000 0.000 0.295 16 G HA3 0.270 4.230 3.960 -0.000 0.000 0.295 16 G C -1.948 172.773 174.900 -0.298 0.000 1.274 16 G CA -0.686 43.902 45.100 -0.853 0.000 0.857 16 G HN 0.737 nan 8.290 nan 0.000 0.499 17 D N -0.033 120.507 120.400 0.234 0.000 2.371 17 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 17 D C 0.678 177.136 176.300 0.263 0.000 1.218 17 D CA 0.327 54.574 54.000 0.412 0.000 0.945 17 D CB 0.948 41.965 40.800 0.362 0.000 1.137 17 D HN 0.364 nan 8.370 nan 0.000 0.464 18 S N -0.611 115.258 115.700 0.282 0.000 2.549 18 S HA 0.417 4.887 4.470 -0.000 0.000 0.279 18 S C 1.261 175.996 174.600 0.224 0.000 1.321 18 S CA 0.290 58.658 58.200 0.281 0.000 1.054 18 S CB 0.108 63.493 63.200 0.308 0.000 0.899 18 S HN 0.743 nan 8.310 nan 0.000 0.497 19 G N 2.199 111.164 108.800 0.275 0.000 2.184 19 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 19 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 19 G C 0.771 175.701 174.900 0.050 0.000 0.975 19 G CA 0.609 45.744 45.100 0.059 0.000 0.642 19 G HN 1.666 nan 8.290 nan 0.000 0.536 20 V N -1.705 118.272 119.914 0.103 0.000 3.305 20 V HA 0.484 4.604 4.120 -0.000 0.000 0.269 20 V C 1.775 177.914 176.094 0.075 0.000 1.157 20 V CA 1.200 63.549 62.300 0.083 0.000 1.157 20 V CB -0.615 31.261 31.823 0.089 0.000 0.772 20 V HN 2.324 nan 8.190 nan 0.000 0.498 21 G N 0.547 109.415 108.800 0.114 0.000 2.467 21 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 21 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 21 G C 0.290 175.287 174.900 0.162 0.000 1.127 21 G CA 0.328 45.518 45.100 0.150 0.000 0.924 21 G HN 0.509 nan 8.290 nan 0.000 0.499 22 K N -0.827 119.651 120.400 0.131 0.000 2.099 22 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 22 K C 2.572 179.282 176.600 0.183 0.000 1.047 22 K CA 1.389 57.748 56.287 0.119 0.000 0.963 22 K CB -0.090 32.438 32.500 0.047 0.000 0.759 22 K HN 0.264 nan 8.250 nan 0.000 0.451 23 T N 1.079 115.719 114.554 0.143 0.000 2.788 23 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 23 T C 1.847 176.632 174.700 0.141 0.000 1.044 23 T CA 1.739 63.908 62.100 0.114 0.000 1.139 23 T CB -0.242 68.654 68.868 0.047 0.000 0.867 23 T HN 0.257 nan 8.240 nan 0.000 0.454 24 T N 1.445 116.087 114.554 0.147 0.000 2.857 24 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 24 T C 1.538 176.388 174.700 0.251 0.000 1.048 24 T CA 0.689 62.877 62.100 0.146 0.000 1.139 24 T CB -0.433 68.505 68.868 0.117 0.000 0.874 24 T HN 0.387 nan 8.240 nan 0.000 0.455 25 F N 1.674 121.702 119.950 0.128 0.000 2.102 25 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 25 F C 1.891 177.773 175.800 0.137 0.000 1.105 25 F CA 1.120 59.191 58.000 0.118 0.000 1.239 25 F CB -0.341 38.695 39.000 0.059 0.000 0.991 25 F HN 0.020 nan 8.300 nan 0.000 0.474 26 L N -1.080 120.344 121.223 0.336 0.000 2.093 26 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 26 L C 2.311 179.291 176.870 0.183 0.000 1.085 26 L CA 1.407 56.398 54.840 0.252 0.000 0.755 26 L CB -0.916 41.283 42.059 0.233 0.000 0.904 26 L HN 0.240 nan 8.230 nan 0.000 0.435 27 Y N 1.078 121.402 120.300 0.041 0.000 2.242 27 Y HA -0.274 4.276 4.550 -0.000 0.000 0.291 27 Y C 2.768 178.651 175.900 -0.028 0.000 1.137 27 Y CA 1.631 59.728 58.100 -0.004 0.000 1.181 27 Y CB -0.108 38.341 38.460 -0.018 0.000 0.989 27 Y HN 0.035 nan 8.280 nan 0.000 0.527 28 R N -0.548 119.986 120.500 0.056 0.000 2.148 28 R HA -0.208 4.132 4.340 -0.000 0.000 0.227 28 R C 1.906 178.112 176.300 -0.157 0.000 1.103 28 R CA 1.828 57.896 56.100 -0.053 0.000 0.983 28 R CB -1.484 28.806 30.300 -0.017 0.000 0.874 28 R HN 0.507 nan 8.270 nan 0.000 0.451 29 Y N 0.455 120.595 120.300 -0.267 0.000 2.286 29 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 29 Y C 1.804 177.590 175.900 -0.191 0.000 1.124 29 Y CA 1.911 59.858 58.100 -0.255 0.000 1.178 29 Y CB -0.149 38.161 38.460 -0.250 0.000 1.010 29 Y HN 0.282 nan 8.280 nan 0.000 0.536 30 T N -4.212 110.141 114.554 -0.335 0.000 3.060 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.249 30 T C 0.583 175.055 174.700 -0.380 0.000 1.079 30 T CA 0.682 62.554 62.100 -0.381 0.000 1.013 30 T CB 0.089 68.843 68.868 -0.190 0.000 0.975 30 T HN 0.164 nan 8.240 nan 0.000 0.518 31 D N 0.655 120.789 120.400 -0.445 0.000 2.525 31 D HA 0.196 4.836 4.640 -0.000 0.000 0.231 31 D C 0.244 176.339 176.300 -0.342 0.000 1.216 31 D CA -0.241 53.473 54.000 -0.477 0.000 0.813 31 D CB 0.021 40.282 40.800 -0.898 0.000 1.108 31 D HN 0.085 nan 8.370 nan 0.000 0.524 32 N N 1.290 119.821 118.700 -0.282 0.000 2.686 32 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 32 N C 0.040 175.487 175.510 -0.106 0.000 1.082 32 N CA 1.080 54.024 53.050 -0.176 0.000 0.725 32 N CB -0.480 37.912 38.487 -0.159 0.000 1.009 32 N HN 0.447 nan 8.380 nan 0.000 0.545 33 K N -0.820 119.517 120.400 -0.105 0.000 2.246 33 K HA 0.650 4.970 4.320 -0.000 0.000 0.239 33 K C -0.666 176.087 176.600 0.255 0.000 1.089 33 K CA -0.679 55.637 56.287 0.048 0.000 0.892 33 K CB 1.284 33.801 32.500 0.029 0.000 1.334 33 K HN -0.004 nan 8.250 nan 0.000 0.507 34 F N 1.624 121.663 119.950 0.147 0.000 3.051 34 F HA 0.272 4.799 4.527 -0.000 0.000 0.363 34 F C -1.389 174.487 175.800 0.126 0.000 1.257 34 F CA -0.742 57.348 58.000 0.149 0.000 1.126 34 F CB 0.966 40.008 39.000 0.069 0.000 1.476 34 F HN 0.273 nan 8.300 nan 0.000 0.576 35 N N 6.928 125.372 118.700 -0.427 0.000 2.414 35 N HA 0.382 5.122 4.740 -0.000 0.000 0.256 35 N C -2.082 172.991 175.510 -0.728 0.000 1.029 35 N CA -1.821 50.939 53.050 -0.483 0.000 0.948 35 N CB 2.069 40.273 38.487 -0.472 0.000 1.102 35 N HN 0.348 nan 8.380 nan 0.000 0.496 36 P HA 0.058 nan 4.420 nan 0.000 0.236 36 P C -0.513 176.705 177.300 -0.138 0.000 1.177 36 P CA 0.685 63.577 63.100 -0.346 0.000 0.773 36 P CB 0.311 31.960 31.700 -0.085 0.000 0.878 37 K N 0.460 120.780 120.400 -0.133 0.000 2.368 37 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 37 K C -0.357 176.260 176.600 0.027 0.000 1.035 37 K CA -0.356 55.905 56.287 -0.044 0.000 0.973 37 K CB 0.146 32.596 32.500 -0.083 0.000 0.957 37 K HN -0.058 nan 8.250 nan 0.000 0.474 38 F N 5.284 125.198 119.950 -0.060 0.000 2.334 38 F HA 0.343 4.870 4.527 -0.000 0.000 0.367 38 F C -0.607 175.180 175.800 -0.022 0.000 1.115 38 F CA -1.127 56.853 58.000 -0.033 0.000 1.116 38 F CB 0.255 39.253 39.000 -0.003 0.000 1.230 38 F HN 0.344 nan 8.300 nan 0.000 0.484 39 I N 5.600 125.868 120.570 -0.502 0.000 2.698 39 I HA 0.089 4.259 4.170 -0.000 0.000 0.276 39 I C 0.317 176.105 176.117 -0.549 0.000 1.166 39 I CA -0.651 60.366 61.300 -0.471 0.000 1.101 39 I CB 1.051 38.910 38.000 -0.236 0.000 1.305 39 I HN 0.453 nan 8.210 nan 0.000 0.526 40 T N 3.647 117.665 114.554 -0.893 0.000 2.658 40 T HA -0.075 4.275 4.350 -0.000 0.000 0.252 40 T C 0.655 175.264 174.700 -0.150 0.000 1.021 40 T CA 0.731 62.537 62.100 -0.489 0.000 1.169 40 T CB -0.085 68.612 68.868 -0.284 0.000 1.015 40 T HN 0.566 nan 8.240 nan 0.000 0.489 41 T N 6.105 120.631 114.554 -0.046 0.000 2.829 41 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 41 T C 0.525 175.232 174.700 0.012 0.000 0.970 41 T CA -0.545 61.545 62.100 -0.016 0.000 1.168 41 T CB 0.393 69.268 68.868 0.012 0.000 0.911 41 T HN 0.495 nan 8.240 nan 0.000 0.535 42 V N 4.978 124.848 119.914 -0.074 0.000 2.302 42 V HA 0.406 4.526 4.120 -0.000 0.000 0.244 42 V C 1.573 177.323 176.094 -0.573 0.000 1.160 42 V CA 0.778 62.935 62.300 -0.239 0.000 1.127 42 V CB -0.981 30.771 31.823 -0.117 0.000 1.253 42 V HN 1.268 nan 8.190 nan 0.000 0.496 43 G N 5.035 113.237 108.800 -0.997 0.000 5.356 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.309 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.309 43 G C -0.143 174.637 174.900 -0.201 0.000 1.451 43 G CA 0.568 45.253 45.100 -0.691 0.000 0.978 43 G HN 1.043 nan 8.290 nan 0.000 0.771 44 I N -1.908 118.570 120.570 -0.153 0.000 3.195 44 I HA 0.957 5.127 4.170 -0.000 0.000 0.313 44 I C -0.952 175.128 176.117 -0.062 0.000 1.237 44 I CA -1.510 59.750 61.300 -0.067 0.000 0.963 44 I CB 2.066 39.948 38.000 -0.197 0.000 1.278 44 I HN 0.431 nan 8.210 nan 0.000 0.460 45 D N 0.368 120.776 120.400 0.014 0.000 2.742 45 D HA 0.654 5.294 4.640 -0.000 0.000 0.262 45 D C -1.995 174.278 176.300 -0.045 0.000 1.240 45 D CA -0.048 53.889 54.000 -0.105 0.000 0.752 45 D CB 2.658 43.384 40.800 -0.123 0.000 1.290 45 D HN 0.587 nan 8.370 nan 0.000 0.420 46 F N -0.748 119.051 119.950 -0.253 0.000 2.665 46 F HA 0.647 5.174 4.527 -0.000 0.000 0.308 46 F C -1.337 174.300 175.800 -0.272 0.000 1.112 46 F CA -0.922 56.847 58.000 -0.384 0.000 0.972 46 F CB 0.986 39.411 39.000 -0.958 0.000 1.295 46 F HN 0.122 nan 8.300 nan 0.000 0.440 47 R N 1.856 122.395 120.500 0.064 0.000 2.778 47 R HA 0.682 5.022 4.340 -0.000 0.000 0.277 47 R C -1.229 175.095 176.300 0.040 0.000 0.977 47 R CA -1.061 55.060 56.100 0.035 0.000 0.950 47 R CB 2.659 32.972 30.300 0.021 0.000 1.165 47 R HN 0.772 nan 8.270 nan 0.000 0.474 48 E N 1.163 121.364 120.200 0.002 0.000 2.244 48 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 48 E C -1.089 175.408 176.600 -0.172 0.000 0.914 48 E CA -0.992 55.330 56.400 -0.130 0.000 0.794 48 E CB 2.638 32.309 29.700 -0.047 0.000 1.210 48 E HN 0.313 nan 8.360 nan 0.000 0.414 49 K N 1.662 121.877 120.400 -0.309 0.000 2.561 49 K HA 0.314 4.634 4.320 -0.000 0.000 0.254 49 K C -1.469 174.988 176.600 -0.239 0.000 0.942 49 K CA -0.603 55.557 56.287 -0.210 0.000 0.818 49 K CB 1.716 34.132 32.500 -0.140 0.000 1.306 49 K HN 0.352 nan 8.250 nan 0.000 0.435 50 R N 2.310 122.739 120.500 -0.117 0.000 2.349 50 R HA 0.571 4.911 4.340 -0.000 0.000 0.299 50 R C -0.827 175.466 176.300 -0.013 0.000 1.027 50 R CA -0.444 55.639 56.100 -0.027 0.000 0.958 50 R CB 1.455 31.807 30.300 0.087 0.000 1.047 50 R HN 0.358 nan 8.270 nan 0.000 0.468 51 V N 2.728 122.660 119.914 0.029 0.000 3.182 51 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 51 V C -0.954 175.206 176.094 0.110 0.000 1.240 51 V CA -0.863 61.469 62.300 0.054 0.000 1.063 51 V CB 2.613 34.479 31.823 0.072 0.000 1.076 51 V HN 0.386 nan 8.190 nan 0.000 0.446 52 V N 1.184 121.168 119.914 0.117 0.000 2.555 52 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 52 V C -1.435 174.782 176.094 0.205 0.000 1.038 52 V CA -0.681 61.712 62.300 0.156 0.000 0.887 52 V CB 1.638 33.517 31.823 0.092 0.000 0.991 52 V HN 0.773 nan 8.190 nan 0.000 0.434 53 Y N 3.337 123.712 120.300 0.126 0.000 2.331 53 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 53 Y C -0.468 175.526 175.900 0.158 0.000 0.960 53 Y CA -0.755 57.409 58.100 0.106 0.000 1.130 53 Y CB 1.403 39.902 38.460 0.065 0.000 1.164 53 Y HN 0.720 nan 8.280 nan 0.000 0.458 54 D N 4.657 124.800 120.400 -0.429 0.000 2.163 54 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 54 D C -0.419 175.593 176.300 -0.480 0.000 1.035 54 D CA -0.326 53.506 54.000 -0.280 0.000 0.872 54 D CB 2.001 42.701 40.800 -0.167 0.000 1.183 54 D HN 0.496 nan 8.370 nan 0.000 0.445 55 T N 0.997 115.462 114.554 -0.147 0.000 2.927 55 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 55 T C 0.142 174.813 174.700 -0.049 0.000 0.998 55 T CA -0.808 61.248 62.100 -0.073 0.000 1.019 55 T CB 1.242 70.187 68.868 0.129 0.000 1.061 55 T HN 0.219 nan 8.240 nan 0.000 0.518 56 Q N -0.289 119.503 119.800 -0.013 0.000 2.353 56 Q HA 0.677 5.017 4.340 -0.000 0.000 0.268 56 Q C -0.394 175.619 176.000 0.022 0.000 1.045 56 Q CA -1.097 54.705 55.803 -0.003 0.000 0.811 56 Q CB 2.470 31.206 28.738 -0.004 0.000 1.305 56 Q HN 0.937 nan 8.270 nan 0.000 0.447 57 G N 0.256 109.067 108.800 0.019 0.000 2.702 57 G HA2 0.766 4.726 3.960 -0.000 0.000 0.296 57 G HA3 0.766 4.726 3.960 -0.000 0.000 0.296 57 G C -1.677 173.234 174.900 0.019 0.000 1.463 57 G CA 0.061 45.176 45.100 0.025 0.000 0.890 57 G HN 0.826 nan 8.290 nan 0.000 0.534 63 G N 1.631 110.438 108.800 0.012 0.000 2.404 63 G HA2 0.482 4.442 3.960 -0.000 0.000 0.253 63 G HA3 0.482 4.442 3.960 -0.000 0.000 0.253 63 G C -2.181 172.732 174.900 0.021 0.000 1.253 63 G CA 0.022 45.141 45.100 0.033 0.000 0.917 63 G HN 0.658 nan 8.290 nan 0.000 0.480 64 K N -0.508 119.919 120.400 0.044 0.000 2.532 64 K HA 0.704 5.024 4.320 -0.000 0.000 0.265 64 K C -0.338 176.223 176.600 -0.065 0.000 0.948 64 K CA -0.223 56.036 56.287 -0.045 0.000 0.842 64 K CB 2.137 34.561 32.500 -0.126 0.000 1.392 64 K HN 1.173 nan 8.250 nan 0.000 0.436 65 A N 2.396 125.118 122.820 -0.162 0.000 2.351 65 A HA 0.650 4.970 4.320 -0.000 0.000 0.257 65 A C -1.167 176.258 177.584 -0.266 0.000 1.087 65 A CA -0.025 51.954 52.037 -0.097 0.000 0.798 65 A CB -0.049 18.909 19.000 -0.070 0.000 1.033 65 A HN 0.519 nan 8.150 nan 0.000 0.488 66 F N 0.282 120.319 119.950 0.145 0.000 2.574 66 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 66 F C 0.130 176.063 175.800 0.221 0.000 1.130 66 F CA -0.553 57.581 58.000 0.223 0.000 0.936 66 F CB 2.393 41.587 39.000 0.325 0.000 1.219 66 F HN 0.476 nan 8.300 nan 0.000 0.445 67 K N 3.126 123.765 120.400 0.399 0.000 2.297 67 K HA 0.583 4.903 4.320 -0.000 0.000 0.286 67 K C -0.956 175.858 176.600 0.357 0.000 1.053 67 K CA -0.472 56.000 56.287 0.309 0.000 0.940 67 K CB 1.562 34.213 32.500 0.251 0.000 1.019 67 K HN 0.286 nan 8.250 nan 0.000 0.475 68 V N 2.681 122.742 119.914 0.246 0.000 2.604 68 V HA 0.131 4.250 4.120 -0.000 0.000 0.305 68 V C -0.846 175.258 176.094 0.016 0.000 1.043 68 V CA -0.914 61.479 62.300 0.154 0.000 0.888 68 V CB 1.449 33.335 31.823 0.105 0.000 0.995 68 V HN 0.745 nan 8.190 nan 0.000 0.429 69 H N 4.571 123.457 119.070 -0.306 0.000 2.673 69 H HA 0.572 5.128 4.556 -0.000 0.000 0.293 69 H C -0.721 174.425 175.328 -0.303 0.000 1.065 69 H CA -0.397 55.393 56.048 -0.430 0.000 1.236 69 H CB 0.582 29.687 29.762 -1.095 0.000 1.389 69 H HN 0.565 nan 8.280 nan 0.000 0.481 70 L N 4.347 125.297 121.223 -0.456 0.000 2.371 70 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 70 L C 0.191 176.828 176.870 -0.389 0.000 1.124 70 L CA -0.192 54.460 54.840 -0.312 0.000 0.816 70 L CB 1.145 43.118 42.059 -0.143 0.000 1.129 70 L HN 0.658 nan 8.230 nan 0.000 0.448 71 Q N 4.111 123.750 119.800 -0.268 0.000 2.381 71 Q HA 0.447 4.787 4.340 -0.000 0.000 0.263 71 Q C -1.534 174.292 176.000 -0.290 0.000 1.030 71 Q CA -0.511 55.085 55.803 -0.346 0.000 0.772 71 Q CB 1.103 29.595 28.738 -0.412 0.000 1.232 71 Q HN 0.587 nan 8.270 nan 0.000 0.476 72 L N 4.506 125.603 121.223 -0.209 0.000 2.259 72 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 72 L C -0.783 176.050 176.870 -0.062 0.000 1.051 72 L CA -0.592 54.200 54.840 -0.081 0.000 0.824 72 L CB 0.358 42.425 42.059 0.014 0.000 1.206 72 L HN 0.609 nan 8.230 nan 0.000 0.429 73 W N 2.676 123.978 121.300 0.004 0.000 2.311 73 W HA 0.217 4.877 4.660 -0.000 0.000 0.310 73 W C 0.229 176.760 176.519 0.019 0.000 1.274 73 W CA -0.116 57.246 57.345 0.028 0.000 1.215 73 W CB 0.946 30.398 29.460 -0.013 0.000 1.227 73 W HN 0.374 nan 8.180 nan 0.000 0.523 74 D N 2.940 123.517 120.400 0.295 0.000 2.453 74 D HA 0.207 4.847 4.640 -0.000 0.000 0.238 74 D C -0.096 176.304 176.300 0.166 0.000 1.088 74 D CA -0.329 53.775 54.000 0.173 0.000 0.854 74 D CB 0.784 41.650 40.800 0.111 0.000 1.076 74 D HN 0.224 nan 8.370 nan 0.000 0.533 75 T N 0.450 115.095 114.554 0.152 0.000 2.899 75 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 75 T C 0.574 175.361 174.700 0.145 0.000 1.004 75 T CA -0.946 61.260 62.100 0.176 0.000 1.043 75 T CB 1.531 70.555 68.868 0.259 0.000 1.013 75 T HN 0.359 nan 8.240 nan 0.000 0.518 76 A N 0.756 123.686 122.820 0.183 0.000 2.371 76 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 76 A C 1.435 179.196 177.584 0.293 0.000 1.089 76 A CA -0.243 51.933 52.037 0.233 0.000 0.794 76 A CB 0.023 19.206 19.000 0.306 0.000 1.029 76 A HN 1.116 nan 8.150 nan 0.000 0.488 77 G N 0.940 109.918 108.800 0.298 0.000 2.510 77 G HA2 0.216 4.175 3.960 -0.000 0.000 0.212 77 G HA3 0.216 4.175 3.960 -0.000 0.000 0.212 77 G C 0.717 175.858 174.900 0.403 0.000 1.151 77 G CA -0.190 45.117 45.100 0.345 0.000 0.817 77 G HN 0.603 nan 8.290 nan 0.000 0.534 78 L N 0.454 121.872 121.223 0.325 0.000 2.489 78 L HA 0.014 4.354 4.340 -0.000 0.000 0.285 78 L C 1.754 178.741 176.870 0.196 0.000 1.259 78 L CA 0.185 55.153 54.840 0.213 0.000 0.828 78 L CB 0.547 42.660 42.059 0.090 0.000 1.094 78 L HN 0.264 nan 8.230 nan 0.000 0.524 79 E N 0.654 120.902 120.200 0.079 0.000 2.190 79 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 79 E C 2.040 178.633 176.600 -0.011 0.000 0.978 79 E CA 0.100 56.528 56.400 0.046 0.000 0.839 79 E CB 0.178 29.879 29.700 0.002 0.000 0.787 79 E HN 0.484 nan 8.360 nan 0.000 0.473 80 R N -0.354 120.059 120.500 -0.144 0.000 2.226 80 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 80 R C 0.896 177.063 176.300 -0.222 0.000 1.161 80 R CA 1.369 57.297 56.100 -0.286 0.000 0.997 80 R CB -0.076 29.886 30.300 -0.563 0.000 0.870 80 R HN 0.265 nan 8.270 nan 0.000 0.465 81 F N -1.793 118.206 119.950 0.083 0.000 2.746 81 F HA 0.195 4.722 4.527 -0.000 0.000 0.313 81 F C 1.977 177.838 175.800 0.102 0.000 1.095 81 F CA -0.729 57.328 58.000 0.095 0.000 1.224 81 F CB 0.194 39.265 39.000 0.118 0.000 1.060 81 F HN -0.103 nan 8.300 nan 0.000 0.584 82 R N 1.934 122.587 120.500 0.255 0.000 2.190 82 R HA -0.284 4.056 4.340 -0.000 0.000 0.255 82 R C 2.168 178.528 176.300 0.099 0.000 1.143 82 R CA 2.518 58.724 56.100 0.177 0.000 0.965 82 R CB -0.911 29.430 30.300 0.069 0.000 0.889 82 R HN 0.350 nan 8.270 nan 0.000 0.448 83 S N 0.294 116.042 115.700 0.081 0.000 2.365 83 S HA -0.245 4.225 4.470 -0.000 0.000 0.221 83 S C 1.902 176.526 174.600 0.041 0.000 1.037 83 S CA 1.444 59.665 58.200 0.036 0.000 1.060 83 S CB -1.094 62.135 63.200 0.049 0.000 0.974 83 S HN 0.354 nan 8.310 nan 0.000 0.427 84 L N 1.941 123.234 121.223 0.116 0.000 1.970 84 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 84 L C 2.635 179.604 176.870 0.165 0.000 1.071 84 L CA 2.641 57.558 54.840 0.128 0.000 0.751 84 L CB -1.812 40.348 42.059 0.169 0.000 0.889 84 L HN 0.452 nan 8.230 nan 0.000 0.432 85 T N -0.780 113.901 114.554 0.212 0.000 2.649 85 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 85 T C 1.635 176.402 174.700 0.112 0.000 1.036 85 T CA 2.423 64.688 62.100 0.276 0.000 1.157 85 T CB -0.499 68.562 68.868 0.322 0.000 0.861 85 T HN 0.699 nan 8.240 nan 0.000 0.445 86 T N 1.256 115.656 114.554 -0.258 0.000 2.977 86 T HA 0.035 4.385 4.350 -0.000 0.000 0.271 86 T C 2.153 176.601 174.700 -0.421 0.000 1.105 86 T CA 0.947 62.537 62.100 -0.849 0.000 1.116 86 T CB -0.454 68.049 68.868 -0.607 0.000 0.878 86 T HN 0.436 nan 8.240 nan 0.000 0.509 87 A N 1.173 123.871 122.820 -0.203 0.000 1.933 87 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 87 A C 1.727 179.125 177.584 -0.310 0.000 1.175 87 A CA 0.936 52.810 52.037 -0.271 0.000 0.628 87 A CB -0.907 17.868 19.000 -0.376 0.000 0.814 87 A HN 0.540 nan 8.150 nan 0.000 0.444 88 F N -1.834 118.096 119.950 -0.034 0.000 2.811 88 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 88 F C 1.348 177.167 175.800 0.030 0.000 1.151 88 F CA -0.089 57.820 58.000 -0.151 0.000 1.412 88 F CB -0.130 38.623 39.000 -0.412 0.000 1.113 88 F HN 0.149 nan 8.300 nan 0.000 0.579 89 F N 0.964 120.952 119.950 0.065 0.000 2.333 89 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 89 F C 2.449 178.391 175.800 0.236 0.000 1.083 89 F CA 0.791 58.913 58.000 0.203 0.000 1.395 89 F CB -0.812 38.284 39.000 0.161 0.000 1.056 89 F HN 0.077 nan 8.300 nan 0.000 0.529 90 R N -0.514 120.158 120.500 0.286 0.000 2.297 90 R HA 0.012 4.352 4.340 -0.000 0.000 0.197 90 R C 0.421 176.798 176.300 0.129 0.000 0.943 90 R CA 0.946 57.182 56.100 0.227 0.000 1.038 90 R CB -0.451 29.924 30.300 0.124 0.000 0.957 90 R HN 0.012 nan 8.270 nan 0.000 0.484 91 D N 1.082 121.497 120.400 0.025 0.000 2.328 91 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 91 D C 0.028 176.294 176.300 -0.057 0.000 1.066 91 D CA 0.364 54.333 54.000 -0.051 0.000 0.861 91 D CB 0.967 41.663 40.800 -0.173 0.000 0.912 91 D HN 0.438 nan 8.370 nan 0.000 0.521 95 F N -0.331 119.604 119.950 -0.024 0.000 2.551 95 F HA 0.643 5.170 4.527 -0.000 0.000 0.316 95 F C 0.174 175.932 175.800 -0.069 0.000 1.089 95 F CA -0.968 56.986 58.000 -0.076 0.000 0.915 95 F CB 2.433 41.360 39.000 -0.122 0.000 1.186 95 F HN 0.205 nan 8.300 nan 0.000 0.456 96 L N 4.478 125.740 121.223 0.064 0.000 2.297 96 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 96 L C -0.522 176.319 176.870 -0.048 0.000 1.040 96 L CA -0.554 54.263 54.840 -0.037 0.000 0.867 96 L CB 0.884 42.853 42.059 -0.149 0.000 1.244 96 L HN 0.485 nan 8.230 nan 0.000 0.433 100 D N 1.301 121.900 120.400 0.333 0.000 2.210 100 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 100 D C 0.617 177.101 176.300 0.308 0.000 1.078 100 D CA -0.285 53.817 54.000 0.170 0.000 0.875 100 D CB 1.936 42.834 40.800 0.163 0.000 1.175 100 D HN 0.756 nan 8.370 nan 0.000 0.440 101 L N 1.937 123.238 121.223 0.130 0.000 2.395 101 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 101 L C 1.635 178.589 176.870 0.140 0.000 1.130 101 L CA 0.855 55.810 54.840 0.191 0.000 0.826 101 L CB -0.056 42.059 42.059 0.092 0.000 0.941 101 L HN 0.482 nan 8.230 nan 0.000 0.451 102 T N -4.476 110.147 114.554 0.115 0.000 3.260 102 T HA 0.224 4.574 4.350 -0.000 0.000 0.254 102 T C 0.286 175.042 174.700 0.093 0.000 0.951 102 T CA -0.302 61.848 62.100 0.083 0.000 0.918 102 T CB 0.206 69.108 68.868 0.056 0.000 1.098 102 T HN 0.044 nan 8.240 nan 0.000 0.563 103 S N 0.708 116.488 115.700 0.133 0.000 2.317 103 S HA 0.192 4.662 4.470 -0.000 0.000 0.208 103 S C 0.518 175.220 174.600 0.169 0.000 0.849 103 S CA -0.507 57.772 58.200 0.133 0.000 1.042 103 S CB 1.085 64.366 63.200 0.136 0.000 1.316 103 S HN 0.331 nan 8.310 nan 0.000 0.386 104 Q N 2.437 122.310 119.800 0.122 0.000 2.248 104 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 104 Q C 1.691 177.794 176.000 0.171 0.000 0.984 104 Q CA 2.544 58.430 55.803 0.137 0.000 0.875 104 Q CB -0.108 28.680 28.738 0.084 0.000 0.910 104 Q HN 0.779 nan 8.270 nan 0.000 0.433 105 Q N -0.185 119.695 119.800 0.133 0.000 1.921 105 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 105 Q C 2.047 178.137 176.000 0.150 0.000 0.994 105 Q CA 2.663 58.534 55.803 0.113 0.000 0.857 105 Q CB -0.923 27.872 28.738 0.095 0.000 0.925 105 Q HN 0.513 nan 8.270 nan 0.000 0.421 106 S N -0.694 115.127 115.700 0.202 0.000 2.428 106 S HA -0.223 4.247 4.470 -0.000 0.000 0.240 106 S C 1.826 176.603 174.600 0.295 0.000 1.036 106 S CA 1.463 59.828 58.200 0.274 0.000 1.009 106 S CB -0.769 62.621 63.200 0.317 0.000 0.803 106 S HN 0.493 nan 8.310 nan 0.000 0.486 107 F N 1.592 121.570 119.950 0.048 0.000 2.367 107 F HA 0.333 4.860 4.527 -0.000 0.000 0.298 107 F C 1.747 177.459 175.800 -0.147 0.000 1.094 107 F CA 0.601 58.467 58.000 -0.224 0.000 1.409 107 F CB -0.173 38.575 39.000 -0.418 0.000 1.064 107 F HN 0.185 nan 8.300 nan 0.000 0.528 108 L N -0.340 120.818 121.223 -0.109 0.000 2.341 108 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 108 L C 1.614 178.400 176.870 -0.139 0.000 1.115 108 L CA 0.914 55.644 54.840 -0.184 0.000 0.820 108 L CB -0.644 41.381 42.059 -0.056 0.000 0.944 108 L HN 0.151 nan 8.230 nan 0.000 0.452 109 N N -0.766 117.914 118.700 -0.033 0.000 2.446 109 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 109 N C 1.772 177.332 175.510 0.083 0.000 1.054 109 N CA 0.122 53.171 53.050 -0.002 0.000 0.905 109 N CB 0.333 38.873 38.487 0.089 0.000 0.973 109 N HN 0.034 nan 8.380 nan 0.000 0.448 110 V N 1.342 121.304 119.914 0.080 0.000 2.568 110 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 110 V C 2.325 178.487 176.094 0.115 0.000 1.072 110 V CA 1.532 63.927 62.300 0.159 0.000 1.084 110 V CB -0.499 31.284 31.823 -0.066 0.000 0.676 110 V HN 0.332 nan 8.190 nan 0.000 0.469 111 R N 0.106 120.591 120.500 -0.024 0.000 2.119 111 R HA -0.083 4.257 4.340 -0.000 0.000 0.222 111 R C 2.081 178.379 176.300 -0.003 0.000 1.088 111 R CA 1.562 57.670 56.100 0.012 0.000 0.984 111 R CB -0.179 30.087 30.300 -0.057 0.000 0.884 111 R HN 0.687 nan 8.270 nan 0.000 0.447 112 N N -0.605 118.051 118.700 -0.073 0.000 2.106 112 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 112 N C 0.230 175.666 175.510 -0.124 0.000 1.029 112 N CA 0.654 53.603 53.050 -0.168 0.000 0.848 112 N CB -0.139 38.154 38.487 -0.323 0.000 1.007 112 N HN 0.104 nan 8.380 nan 0.000 0.423 116 Q N 1.908 121.721 119.800 0.021 0.000 2.096 116 Q HA 0.090 4.430 4.340 -0.000 0.000 0.204 116 Q C 1.964 178.045 176.000 0.135 0.000 0.982 116 Q CA 2.250 58.090 55.803 0.062 0.000 0.850 116 Q CB -0.603 28.234 28.738 0.164 0.000 0.901 116 Q HN 0.732 nan 8.270 nan 0.000 0.422 117 L N -0.325 120.998 121.223 0.167 0.000 2.005 117 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 117 L C 2.221 179.047 176.870 -0.074 0.000 1.072 117 L CA 1.608 56.478 54.840 0.051 0.000 0.744 117 L CB -0.295 41.595 42.059 -0.282 0.000 0.895 117 L HN 0.349 nan 8.230 nan 0.000 0.433 118 Q N -0.316 119.415 119.800 -0.116 0.000 2.248 118 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 118 Q C 1.977 177.927 176.000 -0.084 0.000 0.984 118 Q CA 1.631 57.358 55.803 -0.128 0.000 0.875 118 Q CB -0.287 28.372 28.738 -0.133 0.000 0.910 118 Q HN 0.686 nan 8.270 nan 0.000 0.433 119 A N 0.488 123.278 122.820 -0.051 0.000 2.095 119 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 119 A C 1.346 178.915 177.584 -0.026 0.000 1.162 119 A CA 0.329 52.339 52.037 -0.044 0.000 0.753 119 A CB 0.292 19.261 19.000 -0.051 0.000 0.840 119 A HN 0.233 nan 8.150 nan 0.000 0.468 120 N N -0.270 118.435 118.700 0.008 0.000 2.187 120 N HA 0.288 5.028 4.740 -0.000 0.000 0.212 120 N C 0.317 175.915 175.510 0.147 0.000 1.152 120 N CA 0.518 53.588 53.050 0.033 0.000 0.872 120 N CB 0.815 39.259 38.487 -0.073 0.000 1.025 120 N HN 0.416 nan 8.380 nan 0.000 0.514 121 A N 0.516 123.404 122.820 0.114 0.000 2.248 121 A HA 0.319 4.639 4.320 -0.000 0.000 0.316 121 A C 0.790 178.437 177.584 0.105 0.000 1.101 121 A CA -0.555 51.588 52.037 0.175 0.000 0.875 121 A CB 0.105 19.128 19.000 0.037 0.000 1.207 121 A HN 0.328 nan 8.150 nan 0.000 0.504 122 Y N -1.461 118.923 120.300 0.140 0.000 2.574 122 Y HA 0.315 4.865 4.550 -0.000 0.000 0.294 122 Y C 0.542 176.479 175.900 0.062 0.000 1.142 122 Y CA -0.123 58.026 58.100 0.081 0.000 1.314 122 Y CB -0.720 37.784 38.460 0.072 0.000 0.991 122 Y HN 0.600 nan 8.280 nan 0.000 0.555 123 C N -0.406 118.529 119.300 -0.608 0.000 3.318 123 C HA 0.382 4.842 4.460 -0.000 0.000 0.322 123 C C 1.213 176.016 174.990 -0.311 0.000 1.398 123 C CA -0.562 58.176 59.018 -0.467 0.000 1.339 123 C CB 1.488 28.795 27.740 -0.721 0.000 1.668 123 C HN 0.421 nan 8.230 nan 0.000 0.462 124 E N 0.801 120.882 120.200 -0.197 0.000 2.170 124 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 124 E C 0.197 176.698 176.600 -0.165 0.000 0.981 124 E CA 1.047 57.356 56.400 -0.152 0.000 0.830 124 E CB 0.173 29.811 29.700 -0.102 0.000 0.775 124 E HN 0.606 nan 8.360 nan 0.000 0.470 125 N N 1.545 120.149 118.700 -0.160 0.000 2.841 125 N HA 0.241 4.981 4.740 -0.000 0.000 0.257 125 N C -2.657 172.795 175.510 -0.096 0.000 1.396 125 N CA -0.931 52.049 53.050 -0.117 0.000 0.823 125 N CB 1.628 40.074 38.487 -0.068 0.000 1.162 125 N HN 0.049 nan 8.380 nan 0.000 0.503 126 P HA 0.208 nan 4.420 nan 0.000 0.279 126 P C -0.446 176.939 177.300 0.142 0.000 1.276 126 P CA -0.308 62.815 63.100 0.038 0.000 0.801 126 P CB 0.994 32.815 31.700 0.202 0.000 1.127 127 D N 0.616 121.134 120.400 0.197 0.000 2.383 127 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 127 D C 0.164 176.585 176.300 0.202 0.000 1.166 127 D CA 0.749 54.840 54.000 0.151 0.000 0.879 127 D CB 0.420 41.283 40.800 0.105 0.000 1.164 127 D HN 0.194 nan 8.370 nan 0.000 0.462 128 I N 0.711 121.384 120.570 0.170 0.000 2.994 128 I HA 0.394 4.564 4.170 -0.000 0.000 0.306 128 I C -0.713 175.509 176.117 0.176 0.000 1.195 128 I CA -1.084 60.332 61.300 0.193 0.000 1.001 128 I CB 2.667 40.762 38.000 0.159 0.000 1.244 128 I HN -0.057 nan 8.210 nan 0.000 0.437 129 V N 4.358 124.380 119.914 0.180 0.000 2.612 129 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 129 V C -0.740 175.485 176.094 0.218 0.000 1.059 129 V CA -0.547 61.879 62.300 0.211 0.000 0.886 129 V CB 2.148 34.092 31.823 0.201 0.000 1.007 129 V HN 0.426 nan 8.190 nan 0.000 0.426 130 L N 6.416 127.815 121.223 0.293 0.000 2.360 130 L HA 0.551 4.890 4.340 -0.000 0.000 0.276 130 L C -0.452 176.639 176.870 0.369 0.000 1.121 130 L CA 0.646 55.703 54.840 0.360 0.000 0.845 130 L CB 0.473 42.797 42.059 0.441 0.000 1.143 130 L HN 0.531 nan 8.230 nan 0.000 0.452 131 I N 4.555 125.243 120.570 0.198 0.000 2.418 131 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 131 I C 0.358 176.269 176.117 -0.344 0.000 1.008 131 I CA -0.566 60.708 61.300 -0.044 0.000 1.104 131 I CB 1.848 39.697 38.000 -0.251 0.000 1.264 131 I HN 0.731 nan 8.210 nan 0.000 0.438 132 G N 4.298 112.862 108.800 -0.393 0.000 2.377 132 G HA2 0.307 4.267 3.960 -0.000 0.000 0.316 132 G HA3 0.307 4.267 3.960 -0.000 0.000 0.316 132 G C -0.724 173.953 174.900 -0.371 0.000 1.115 132 G CA -0.319 44.339 45.100 -0.737 0.000 0.952 132 G HN 0.586 nan 8.290 nan 0.000 0.441 133 N N 1.165 119.659 118.700 -0.342 0.000 2.489 133 N HA 0.404 5.144 4.740 -0.000 0.000 0.284 133 N C 0.200 175.690 175.510 -0.033 0.000 1.158 133 N CA -0.589 52.397 53.050 -0.106 0.000 0.965 133 N CB 0.649 39.104 38.487 -0.054 0.000 1.195 133 N HN 0.489 nan 8.380 nan 0.000 0.506 134 K N 0.048 120.467 120.400 0.032 0.000 3.224 134 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 134 K C -0.022 176.591 176.600 0.020 0.000 1.165 134 K CA 0.496 56.807 56.287 0.041 0.000 0.801 134 K CB -1.859 30.672 32.500 0.051 0.000 1.286 134 K HN 0.539 nan 8.250 nan 0.000 0.500 135 A N 1.231 124.057 122.820 0.010 0.000 2.014 135 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 135 A C 1.849 179.431 177.584 -0.002 0.000 1.163 135 A CA 1.590 53.630 52.037 0.005 0.000 0.652 135 A CB -0.172 18.828 19.000 -0.000 0.000 0.808 135 A HN 0.656 nan 8.150 nan 0.000 0.449 136 D N 0.188 120.579 120.400 -0.014 0.000 2.351 136 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 136 D C 0.563 176.853 176.300 -0.017 0.000 0.968 136 D CA 0.675 54.656 54.000 -0.031 0.000 0.899 136 D CB -0.301 40.458 40.800 -0.070 0.000 0.907 136 D HN 0.461 nan 8.370 nan 0.000 0.514 137 L N 0.323 121.546 121.223 -0.001 0.000 2.825 137 L HA 0.294 4.634 4.340 -0.000 0.000 0.236 137 L C -1.905 174.972 176.870 0.012 0.000 1.301 137 L CA -1.580 53.264 54.840 0.007 0.000 0.977 137 L CB 1.479 43.548 42.059 0.017 0.000 1.300 137 L HN -0.275 nan 8.230 nan 0.000 0.486 138 P HA -0.161 nan 4.420 nan 0.000 0.222 138 P C 1.184 178.490 177.300 0.011 0.000 1.147 138 P CA 0.971 64.077 63.100 0.011 0.000 0.790 138 P CB 0.303 32.007 31.700 0.007 0.000 0.780 139 D N -0.322 120.084 120.400 0.009 0.000 2.219 139 D HA -0.138 4.501 4.640 -0.000 0.000 0.205 139 D C 1.251 177.559 176.300 0.012 0.000 0.970 139 D CA 0.995 55.000 54.000 0.009 0.000 0.851 139 D CB 0.153 40.957 40.800 0.008 0.000 0.943 139 D HN 0.268 nan 8.370 nan 0.000 0.488 140 Q N 0.054 119.863 119.800 0.016 0.000 2.280 140 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 140 Q C 0.479 176.494 176.000 0.025 0.000 0.890 140 Q CA -0.348 55.467 55.803 0.020 0.000 0.947 140 Q CB 0.889 29.640 28.738 0.022 0.000 1.081 140 Q HN 0.053 nan 8.270 nan 0.000 0.502 141 R N 2.097 122.611 120.500 0.023 0.000 2.643 141 R HA -0.037 4.303 4.340 -0.000 0.000 0.270 141 R C 0.473 176.785 176.300 0.021 0.000 1.061 141 R CA 0.645 56.762 56.100 0.028 0.000 1.107 141 R CB 0.432 30.747 30.300 0.025 0.000 0.999 141 R HN 0.231 nan 8.270 nan 0.000 0.460 142 E N 2.149 122.362 120.200 0.022 0.000 2.744 142 E HA 0.119 4.469 4.350 -0.000 0.000 0.210 142 E C -0.977 175.605 176.600 -0.030 0.000 0.950 142 E CA -0.333 56.071 56.400 0.005 0.000 1.282 142 E CB 0.857 30.569 29.700 0.021 0.000 1.123 142 E HN 0.215 nan 8.360 nan 0.000 0.544 143 V N 2.351 122.233 119.914 -0.054 0.000 2.334 143 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 143 V C -0.031 175.951 176.094 -0.187 0.000 1.016 143 V CA -0.787 61.396 62.300 -0.195 0.000 0.832 143 V CB 1.019 32.670 31.823 -0.287 0.000 0.999 143 V HN 0.298 nan 8.190 nan 0.000 0.439 144 N N 3.822 122.405 118.700 -0.195 0.000 2.411 144 N HA -0.069 4.671 4.740 -0.000 0.000 0.265 144 N C 1.375 176.791 175.510 -0.157 0.000 1.266 144 N CA -0.121 52.849 53.050 -0.134 0.000 0.889 144 N CB 0.596 39.020 38.487 -0.104 0.000 1.069 144 N HN 0.820 nan 8.380 nan 0.000 0.476 145 E N 4.157 124.315 120.200 -0.070 0.000 2.130 145 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 145 E C 1.108 177.671 176.600 -0.062 0.000 0.998 145 E CA 1.338 57.726 56.400 -0.021 0.000 0.806 145 E CB 0.141 29.866 29.700 0.041 0.000 0.738 145 E HN 0.607 nan 8.360 nan 0.000 0.459 146 R N 0.493 120.954 120.500 -0.065 0.000 2.075 146 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 146 R C 2.464 178.707 176.300 -0.096 0.000 1.126 146 R CA 1.274 57.335 56.100 -0.064 0.000 0.963 146 R CB -0.645 29.629 30.300 -0.044 0.000 0.858 146 R HN 0.425 nan 8.270 nan 0.000 0.435 147 Q N -0.284 119.447 119.800 -0.114 0.000 1.993 147 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 147 Q C 2.151 178.086 176.000 -0.109 0.000 0.984 147 Q CA 1.816 57.570 55.803 -0.083 0.000 0.837 147 Q CB -0.314 28.396 28.738 -0.047 0.000 0.902 147 Q HN 0.328 nan 8.270 nan 0.000 0.423 148 A N 1.438 124.093 122.820 -0.275 0.000 1.927 148 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 148 A C 2.051 179.295 177.584 -0.568 0.000 1.185 148 A CA 2.021 53.805 52.037 -0.421 0.000 0.639 148 A CB -0.643 17.965 19.000 -0.653 0.000 0.820 148 A HN 0.306 nan 8.150 nan 0.000 0.451 149 R N -0.471 119.784 120.500 -0.409 0.000 2.115 149 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 149 R C 1.913 178.123 176.300 -0.150 0.000 1.100 149 R CA 1.579 57.536 56.100 -0.238 0.000 0.980 149 R CB -0.194 30.072 30.300 -0.058 0.000 0.875 149 R HN 0.667 nan 8.270 nan 0.000 0.445 150 E N 0.168 120.287 120.200 -0.136 0.000 2.076 150 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 150 E C 1.818 178.327 176.600 -0.152 0.000 0.979 150 E CA 0.838 57.174 56.400 -0.107 0.000 0.807 150 E CB -0.047 29.605 29.700 -0.080 0.000 0.761 150 E HN 0.168 nan 8.360 nan 0.000 0.454 151 L N 1.159 122.263 121.223 -0.198 0.000 2.042 151 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 151 L C 2.143 178.758 176.870 -0.426 0.000 1.076 151 L CA 2.116 56.746 54.840 -0.349 0.000 0.749 151 L CB -0.624 41.224 42.059 -0.351 0.000 0.893 151 L HN 0.058 nan 8.230 nan 0.000 0.432 152 A N -1.125 121.539 122.820 -0.261 0.000 2.125 152 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 152 A C 2.043 179.597 177.584 -0.049 0.000 1.156 152 A CA 1.736 53.702 52.037 -0.118 0.000 0.671 152 A CB -0.555 18.429 19.000 -0.026 0.000 0.794 152 A HN 0.707 nan 8.150 nan 0.000 0.459 153 E N -0.960 119.192 120.200 -0.079 0.000 2.415 153 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 153 E C 1.813 178.408 176.600 -0.008 0.000 1.007 153 E CA 0.369 56.755 56.400 -0.023 0.000 0.890 153 E CB 0.059 29.742 29.700 -0.028 0.000 0.891 153 E HN 0.642 nan 8.360 nan 0.000 0.496 154 K N 0.773 121.133 120.400 -0.065 0.000 2.103 154 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 154 K C 1.347 178.067 176.600 0.199 0.000 1.052 154 K CA 1.031 57.318 56.287 0.000 0.000 0.945 154 K CB 0.105 32.539 32.500 -0.110 0.000 0.722 154 K HN 0.245 nan 8.250 nan 0.000 0.443 155 Y N -0.161 120.139 120.300 -0.001 0.000 2.523 155 Y HA 0.090 4.640 4.550 -0.000 0.000 0.279 155 Y C 1.050 176.961 175.900 0.018 0.000 1.139 155 Y CA -0.191 57.913 58.100 0.007 0.000 1.296 155 Y CB 0.587 39.055 38.460 0.014 0.000 1.045 155 Y HN 0.339 nan 8.280 nan 0.000 0.538 156 G N 2.149 111.051 108.800 0.171 0.000 2.324 156 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 156 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 156 G C -0.638 174.338 174.900 0.126 0.000 1.079 156 G CA -0.106 45.061 45.100 0.111 0.000 1.026 156 G HN 0.169 nan 8.290 nan 0.000 0.506 157 I N -0.204 120.453 120.570 0.145 0.000 2.730 157 I HA 0.438 4.607 4.170 -0.000 0.000 0.298 157 I C -2.247 173.955 176.117 0.140 0.000 1.089 157 I CA -2.942 58.455 61.300 0.162 0.000 1.041 157 I CB 2.075 40.214 38.000 0.232 0.000 1.235 157 I HN -0.132 nan 8.210 nan 0.000 0.423 158 P HA 0.197 nan 4.420 nan 0.000 0.275 158 P C -1.403 175.982 177.300 0.142 0.000 1.227 158 P CA 0.121 63.277 63.100 0.093 0.000 0.781 158 P CB 0.443 32.259 31.700 0.193 0.000 0.906 159 Y N 3.577 123.749 120.300 -0.213 0.000 2.429 159 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 159 Y C -1.598 174.063 175.900 -0.398 0.000 1.004 159 Y CA -1.310 56.722 58.100 -0.113 0.000 1.075 159 Y CB 1.107 39.545 38.460 -0.036 0.000 1.214 159 Y HN 0.240 nan 8.280 nan 0.000 0.455 160 F N 3.718 123.265 119.950 -0.672 0.000 2.607 160 F HA 0.313 4.840 4.527 -0.000 0.000 0.322 160 F C -0.722 174.661 175.800 -0.696 0.000 1.176 160 F CA -0.968 56.688 58.000 -0.573 0.000 0.977 160 F CB 1.785 40.657 39.000 -0.213 0.000 1.242 160 F HN 0.408 nan 8.300 nan 0.000 0.465 161 E N 2.430 122.370 120.200 -0.432 0.000 2.259 161 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 161 E C -0.107 176.455 176.600 -0.064 0.000 1.037 161 E CA -0.302 55.950 56.400 -0.246 0.000 0.854 161 E CB 1.496 31.119 29.700 -0.128 0.000 1.051 161 E HN 0.632 nan 8.360 nan 0.000 0.409 162 T N -0.664 113.872 114.554 -0.030 0.000 2.888 162 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 162 T C -0.382 174.360 174.700 0.072 0.000 1.063 162 T CA -0.961 61.178 62.100 0.066 0.000 1.010 162 T CB 1.974 70.973 68.868 0.218 0.000 1.214 162 T HN 0.228 nan 8.240 nan 0.000 0.533 163 S N -0.723 115.030 115.700 0.089 0.000 2.750 163 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 163 S C 0.976 175.610 174.600 0.057 0.000 1.165 163 S CA -0.112 58.124 58.200 0.060 0.000 1.047 163 S CB 0.613 63.805 63.200 -0.013 0.000 1.056 163 S HN 1.176 nan 8.310 nan 0.000 0.481 164 A N 4.276 127.190 122.820 0.158 0.000 2.019 164 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 164 A C 2.131 179.803 177.584 0.147 0.000 1.164 164 A CA 1.919 54.075 52.037 0.198 0.000 0.644 164 A CB -0.864 18.361 19.000 0.376 0.000 0.805 164 A HN 1.145 nan 8.150 nan 0.000 0.449 165 A N -1.066 121.656 122.820 -0.162 0.000 1.826 165 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 165 A C 2.230 179.543 177.584 -0.452 0.000 1.212 165 A CA 2.053 53.559 52.037 -0.886 0.000 0.605 165 A CB -1.267 17.244 19.000 -0.815 0.000 0.861 165 A HN 0.359 nan 8.150 nan 0.000 0.447 166 T N -0.865 113.536 114.554 -0.255 0.000 3.035 166 T HA 0.297 4.646 4.350 -0.000 0.000 0.268 166 T C 1.408 176.045 174.700 -0.105 0.000 1.109 166 T CA 1.479 63.485 62.100 -0.157 0.000 1.119 166 T CB -0.184 68.621 68.868 -0.106 0.000 0.900 166 T HN 1.545 nan 8.240 nan 0.000 0.503 167 G N 1.513 110.258 108.800 -0.092 0.000 2.179 167 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 167 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 167 G C 0.144 175.007 174.900 -0.063 0.000 0.977 167 G CA 0.250 45.302 45.100 -0.080 0.000 0.641 167 G HN 0.607 nan 8.290 nan 0.000 0.533 168 Q N 0.675 120.449 119.800 -0.042 0.000 2.436 168 Q HA 0.105 4.445 4.340 -0.000 0.000 0.292 168 Q C 1.226 177.227 176.000 0.002 0.000 1.229 168 Q CA 1.021 56.813 55.803 -0.018 0.000 1.008 168 Q CB -0.315 28.416 28.738 -0.011 0.000 1.220 168 Q HN 0.510 nan 8.270 nan 0.000 0.432 169 N N 1.431 120.123 118.700 -0.012 0.000 2.967 169 N HA -0.246 4.494 4.740 -0.000 0.000 0.218 169 N C 0.792 176.264 175.510 -0.063 0.000 0.870 169 N CA 1.071 54.103 53.050 -0.030 0.000 1.030 169 N CB -1.484 37.018 38.487 0.024 0.000 1.027 169 N HN 0.419 nan 8.380 nan 0.000 0.603 170 V N 1.593 121.470 119.914 -0.061 0.000 2.277 170 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 170 V C 2.428 178.428 176.094 -0.157 0.000 1.067 170 V CA 2.379 64.542 62.300 -0.228 0.000 1.047 170 V CB -0.254 31.265 31.823 -0.506 0.000 0.649 170 V HN 0.358 nan 8.190 nan 0.000 0.447 171 E N -0.243 119.917 120.200 -0.067 0.000 2.047 171 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 171 E C 2.302 178.873 176.600 -0.048 0.000 0.987 171 E CA 1.454 57.878 56.400 0.040 0.000 0.799 171 E CB -0.178 29.536 29.700 0.025 0.000 0.752 171 E HN 0.590 nan 8.360 nan 0.000 0.449 172 K N 0.859 121.187 120.400 -0.120 0.000 2.009 172 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 172 K C 2.391 178.727 176.600 -0.441 0.000 1.049 172 K CA 1.971 58.133 56.287 -0.208 0.000 0.929 172 K CB -0.115 32.279 32.500 -0.177 0.000 0.714 172 K HN 0.077 nan 8.250 nan 0.000 0.440 173 S N 0.315 115.604 115.700 -0.685 0.000 2.359 173 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 173 S C 2.088 176.463 174.600 -0.376 0.000 1.039 173 S CA 1.798 59.467 58.200 -0.885 0.000 1.042 173 S CB -1.053 61.837 63.200 -0.518 0.000 0.915 173 S HN 0.146 nan 8.310 nan 0.000 0.439 174 V N 2.757 122.522 119.914 -0.248 0.000 2.392 174 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 174 V C 2.475 178.448 176.094 -0.202 0.000 1.059 174 V CA 2.226 64.359 62.300 -0.278 0.000 1.051 174 V CB -0.951 30.488 31.823 -0.641 0.000 0.658 174 V HN 0.604 nan 8.190 nan 0.000 0.455 175 E N -0.627 119.490 120.200 -0.137 0.000 2.502 175 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 175 E C 1.824 178.423 176.600 -0.001 0.000 1.062 175 E CA 0.773 57.156 56.400 -0.027 0.000 0.867 175 E CB 0.058 29.774 29.700 0.027 0.000 0.888 175 E HN 0.604 nan 8.360 nan 0.000 0.510 176 T N 0.612 115.137 114.554 -0.049 0.000 3.033 176 T HA -0.006 4.344 4.350 -0.000 0.000 0.248 176 T C 1.637 176.366 174.700 0.048 0.000 1.040 176 T CA -0.025 62.095 62.100 0.034 0.000 1.133 176 T CB 0.096 69.007 68.868 0.071 0.000 0.895 176 T HN 0.053 nan 8.240 nan 0.000 0.465 177 L N 1.358 122.581 121.223 -0.000 0.000 2.072 177 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 177 L C 2.093 178.944 176.870 -0.032 0.000 1.079 177 L CA 1.420 56.261 54.840 0.001 0.000 0.752 177 L CB -0.772 41.268 42.059 -0.032 0.000 0.906 177 L HN 0.197 nan 8.230 nan 0.000 0.436 178 L N -0.643 120.545 121.223 -0.058 0.000 1.970 178 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 178 L C 2.294 179.097 176.870 -0.112 0.000 1.071 178 L CA 2.046 56.828 54.840 -0.096 0.000 0.751 178 L CB -0.553 41.470 42.059 -0.060 0.000 0.889 178 L HN 0.387 nan 8.230 nan 0.000 0.432 179 D N -0.451 119.956 120.400 0.012 0.000 2.263 179 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 179 D C 2.298 178.612 176.300 0.024 0.000 0.971 179 D CA 0.951 55.008 54.000 0.095 0.000 0.867 179 D CB 0.158 41.083 40.800 0.208 0.000 0.929 179 D HN 0.358 nan 8.370 nan 0.000 0.492 180 L N 0.323 121.554 121.223 0.014 0.000 2.109 180 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 180 L C 1.495 178.353 176.870 -0.020 0.000 1.086 180 L CA 0.366 55.219 54.840 0.021 0.000 0.760 180 L CB 0.046 42.134 42.059 0.049 0.000 0.910 180 L HN -0.052 nan 8.230 nan 0.000 0.437 187 K N 1.554 121.942 120.400 -0.020 0.000 3.041 187 K HA 0.218 4.538 4.320 -0.000 0.000 0.243 187 K C 0.224 176.825 176.600 0.002 0.000 1.167 187 K CA 0.069 56.354 56.287 -0.002 0.000 1.235 187 K CB -0.112 32.391 32.500 0.004 0.000 1.205 187 K HN 0.151 nan 8.250 nan 0.000 0.448 188 C N 0.000 119.300 119.300 0.000 0.000 2.653 188 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 188 C CA 0.000 59.022 59.018 0.006 0.000 1.963 188 C CB 0.000 27.742 27.740 0.004 0.000 2.134 188 C HN 0.000 nan 8.230 nan 0.000 0.568