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 2qea_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADLTHEFWDR LEDVRSGXLG IKGQGRLIPX SPQTDDDAPG AIWFITAKGT DATA SEQUENCE DLAKGVAAGP QPAQFVVSDD GEGLYADLDG TLERSTDREA LDEFWSFVAD DATA SEQUENCE AWFDGGQHDP DVCLLKFTPA SGEISITEGG GARFLYEIAK AHLTDETPDX DATA SEQUENCE GEQATVTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.642 177.584 0.097 0.000 1.274 2 A CA 0.000 52.071 52.037 0.056 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 D N 0.597 121.037 120.400 0.067 0.000 2.097 3 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 3 D C 1.746 178.124 176.300 0.130 0.000 0.984 3 D CA 1.747 55.797 54.000 0.083 0.000 0.826 3 D CB -0.093 40.735 40.800 0.046 0.000 0.973 3 D HN 0.417 nan 8.370 nan 0.000 0.460 4 L N -0.180 121.096 121.223 0.087 0.000 2.093 4 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 4 L C 2.093 179.036 176.870 0.122 0.000 1.085 4 L CA 1.390 56.282 54.840 0.087 0.000 0.755 4 L CB -0.425 41.651 42.059 0.028 0.000 0.904 4 L HN 0.042 nan 8.230 nan 0.000 0.435 5 T N -1.700 112.913 114.554 0.098 0.000 2.746 5 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 5 T C 1.806 176.749 174.700 0.404 0.000 1.039 5 T CA 1.411 63.605 62.100 0.156 0.000 1.142 5 T CB -0.456 68.465 68.868 0.088 0.000 0.866 5 T HN 0.499 nan 8.240 nan 0.000 0.444 6 H N 1.446 120.684 119.070 0.279 0.000 2.353 6 H HA -0.052 4.504 4.556 0.000 0.000 0.300 6 H C 2.059 177.544 175.328 0.262 0.000 1.090 6 H CA 1.654 57.879 56.048 0.296 0.000 1.327 6 H CB 0.066 29.938 29.762 0.183 0.000 1.383 6 H HN 0.500 nan 8.280 nan 0.000 0.508 7 E N -0.444 119.923 120.200 0.279 0.000 2.106 7 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 7 E C 2.058 178.735 176.600 0.128 0.000 0.984 7 E CA 0.805 57.311 56.400 0.177 0.000 0.806 7 E CB -0.235 29.565 29.700 0.167 0.000 0.750 7 E HN 0.370 nan 8.360 nan 0.000 0.458 8 F N 0.200 120.161 119.950 0.019 0.000 2.075 8 F HA -0.208 4.319 4.527 0.000 0.000 0.297 8 F C 1.627 177.367 175.800 -0.099 0.000 1.113 8 F CA 1.632 59.585 58.000 -0.079 0.000 1.218 8 F CB -0.451 38.460 39.000 -0.148 0.000 0.984 8 F HN 0.011 nan 8.300 nan 0.000 0.472 9 W N 0.702 122.009 121.300 0.012 0.000 2.363 9 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 9 W C 2.389 178.796 176.519 -0.187 0.000 1.212 9 W CA 1.134 58.404 57.345 -0.125 0.000 1.260 9 W CB -0.650 28.840 29.460 0.050 0.000 1.131 9 W HN 0.113 nan 8.180 nan 0.000 0.530 10 D N 0.184 120.603 120.400 0.032 0.000 2.084 10 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 10 D C 2.048 178.321 176.300 -0.044 0.000 0.990 10 D CA 1.481 55.464 54.000 -0.029 0.000 0.826 10 D CB -0.051 40.718 40.800 -0.053 0.000 0.971 10 D HN 0.005 nan 8.370 nan 0.000 0.453 11 R N -0.495 119.953 120.500 -0.087 0.000 2.153 11 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 11 R C 2.129 178.326 176.300 -0.172 0.000 1.072 11 R CA 0.239 56.273 56.100 -0.110 0.000 0.990 11 R CB -0.280 29.960 30.300 -0.100 0.000 0.889 11 R HN 0.234 nan 8.270 nan 0.000 0.452 12 L N 1.962 123.010 121.223 -0.292 0.000 2.191 12 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 12 L C 1.712 178.508 176.870 -0.124 0.000 1.103 12 L CA 1.703 56.358 54.840 -0.308 0.000 0.769 12 L CB -0.261 41.453 42.059 -0.574 0.000 0.908 12 L HN 0.109 nan 8.230 nan 0.000 0.438 13 E N -0.532 119.632 120.200 -0.060 0.000 2.085 13 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 13 E C 1.210 177.800 176.600 -0.017 0.000 0.994 13 E CA 1.442 57.835 56.400 -0.011 0.000 0.801 13 E CB -0.102 29.610 29.700 0.019 0.000 0.743 13 E HN 0.582 nan 8.360 nan 0.000 0.453 14 D N 0.132 120.513 120.400 -0.032 0.000 2.349 14 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 14 D C -0.055 176.223 176.300 -0.036 0.000 1.029 14 D CA 0.214 54.198 54.000 -0.027 0.000 0.879 14 D CB 0.337 41.120 40.800 -0.028 0.000 0.906 14 D HN -0.059 nan 8.370 nan 0.000 0.528 15 V N 1.934 121.817 119.914 -0.051 0.000 2.415 15 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 15 V C 1.756 177.846 176.094 -0.007 0.000 1.042 15 V CA 0.059 62.332 62.300 -0.046 0.000 1.000 15 V CB 1.256 33.042 31.823 -0.062 0.000 1.015 15 V HN -0.013 nan 8.190 nan 0.000 0.478 16 R N 3.199 123.698 120.500 -0.002 0.000 2.115 16 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 16 R C 0.555 176.883 176.300 0.047 0.000 1.100 16 R CA 0.886 56.998 56.100 0.019 0.000 0.980 16 R CB 0.307 30.616 30.300 0.014 0.000 0.875 16 R HN 0.701 nan 8.270 nan 0.000 0.445 17 S N -1.887 113.841 115.700 0.046 0.000 2.595 17 S HA 0.780 5.250 4.470 -0.000 0.000 0.281 17 S C -0.670 173.974 174.600 0.072 0.000 1.117 17 S CA -0.444 57.800 58.200 0.072 0.000 0.873 17 S CB 2.209 65.427 63.200 0.030 0.000 1.108 17 S HN 0.454 nan 8.310 nan 0.000 0.477 21 G N 3.168 111.891 108.800 -0.129 0.000 2.616 21 G HA2 0.540 4.500 3.960 -0.000 0.000 0.294 21 G HA3 0.540 4.500 3.960 -0.000 0.000 0.294 21 G C -1.753 173.128 174.900 -0.032 0.000 1.489 21 G CA -0.686 44.365 45.100 -0.080 0.000 0.836 21 G HN 0.645 nan 8.290 nan 0.000 0.527 22 I N 1.182 121.740 120.570 -0.020 0.000 2.395 22 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 22 I C 0.612 176.736 176.117 0.012 0.000 1.023 22 I CA -0.574 60.732 61.300 0.010 0.000 1.350 22 I CB 1.416 39.417 38.000 0.002 0.000 1.409 22 I HN 0.235 nan 8.210 nan 0.000 0.507 23 K N 4.496 124.912 120.400 0.027 0.000 2.447 23 K HA 0.150 4.470 4.320 -0.000 0.000 0.281 23 K C 1.052 177.659 176.600 0.011 0.000 1.031 23 K CA 0.815 57.115 56.287 0.021 0.000 1.019 23 K CB 0.328 32.846 32.500 0.030 0.000 0.918 23 K HN 1.012 nan 8.250 nan 0.000 0.476 24 G N 2.707 111.510 108.800 0.006 0.000 2.205 24 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 24 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 24 G C -0.097 174.803 174.900 -0.001 0.000 0.980 24 G CA -0.095 45.007 45.100 0.003 0.000 0.632 24 G HN 0.619 nan 8.290 nan 0.000 0.533 25 Q N 0.368 120.166 119.800 -0.003 0.000 2.456 25 Q HA 0.510 4.850 4.340 -0.000 0.000 0.252 25 Q C 0.857 176.850 176.000 -0.012 0.000 1.042 25 Q CA 0.054 55.853 55.803 -0.006 0.000 0.766 25 Q CB 1.341 30.075 28.738 -0.006 0.000 1.196 25 Q HN 1.489 nan 8.270 nan 0.000 0.504 26 G N 2.475 111.268 108.800 -0.012 0.000 2.601 26 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 26 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 26 G C -0.482 174.406 174.900 -0.020 0.000 1.294 26 G CA -0.511 44.579 45.100 -0.016 0.000 0.912 26 G HN 0.553 nan 8.290 nan 0.000 0.574 27 R N -1.252 119.232 120.500 -0.025 0.000 2.856 27 R HA 0.662 5.002 4.340 -0.000 0.000 0.258 27 R C 0.209 176.484 176.300 -0.042 0.000 1.066 27 R CA -1.003 55.079 56.100 -0.030 0.000 1.045 27 R CB 0.953 31.237 30.300 -0.027 0.000 1.178 27 R HN 0.453 nan 8.270 nan 0.000 0.499 28 L N 3.383 124.577 121.223 -0.048 0.000 2.410 28 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 28 L C 0.273 177.104 176.870 -0.065 0.000 1.152 28 L CA 0.006 54.807 54.840 -0.064 0.000 0.855 28 L CB 0.080 42.096 42.059 -0.071 0.000 1.129 28 L HN 0.498 nan 8.230 nan 0.000 0.463 29 I N 1.394 121.917 120.570 -0.079 0.000 2.693 29 I HA 0.661 4.831 4.170 -0.000 0.000 0.303 29 I C -2.255 173.816 176.117 -0.078 0.000 1.025 29 I CA -2.285 58.970 61.300 -0.074 0.000 1.086 29 I CB 1.761 39.714 38.000 -0.079 0.000 1.268 29 I HN 0.346 nan 8.210 nan 0.000 0.440 33 P HA 0.319 nan 4.420 nan 0.000 0.280 33 P C -1.250 175.844 177.300 -0.344 0.000 1.244 33 P CA -0.394 62.467 63.100 -0.398 0.000 0.784 33 P CB 0.618 32.240 31.700 -0.131 0.000 0.913 34 Q N 1.900 121.371 119.800 -0.548 0.000 2.333 34 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 34 Q C 0.218 175.809 176.000 -0.683 0.000 1.007 34 Q CA -0.248 55.242 55.803 -0.523 0.000 0.810 34 Q CB 2.255 30.619 28.738 -0.623 0.000 1.264 34 Q HN 0.587 nan 8.270 nan 0.000 0.452 35 T N -1.750 112.613 114.554 -0.318 0.000 2.841 35 T HA 0.621 4.971 4.350 -0.000 0.000 0.296 35 T C -1.218 173.619 174.700 0.228 0.000 1.166 35 T CA -0.788 61.286 62.100 -0.043 0.000 1.007 35 T CB 2.298 71.234 68.868 0.114 0.000 1.253 35 T HN 0.268 nan 8.240 nan 0.000 0.511 36 D N 0.381 120.936 120.400 0.257 0.000 2.479 36 D HA 0.272 4.912 4.640 -0.000 0.000 0.246 36 D C 0.485 176.832 176.300 0.077 0.000 1.336 36 D CA -0.540 53.575 54.000 0.191 0.000 0.967 36 D CB 1.226 42.147 40.800 0.202 0.000 1.275 36 D HN 0.610 nan 8.370 nan 0.000 0.577 37 D N 2.265 122.701 120.400 0.060 0.000 2.310 37 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 37 D C 0.887 177.174 176.300 -0.023 0.000 0.965 37 D CA 0.614 54.625 54.000 0.019 0.000 0.879 37 D CB 0.094 40.917 40.800 0.037 0.000 0.921 37 D HN 0.510 nan 8.370 nan 0.000 0.510 38 D N 0.446 120.844 120.400 -0.003 0.000 2.349 38 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 38 D C 0.415 176.701 176.300 -0.023 0.000 1.016 38 D CA 0.228 54.227 54.000 -0.002 0.000 0.870 38 D CB -0.074 40.733 40.800 0.011 0.000 0.917 38 D HN 0.235 nan 8.370 nan 0.000 0.524 39 A N 1.344 124.140 122.820 -0.040 0.000 3.308 39 A HA 0.424 4.744 4.320 -0.000 0.000 0.275 39 A C -2.401 175.116 177.584 -0.112 0.000 0.950 39 A CA -0.919 51.089 52.037 -0.047 0.000 0.987 39 A CB 0.442 19.436 19.000 -0.010 0.000 1.146 39 A HN 0.086 nan 8.150 nan 0.000 0.488 40 P HA 0.563 nan 4.420 nan 0.000 0.289 40 P C 0.907 177.823 177.300 -0.640 0.000 1.299 40 P CA 1.095 63.769 63.100 -0.709 0.000 0.766 40 P CB 0.898 31.942 31.700 -1.094 0.000 1.226 41 G N -1.966 106.206 108.800 -1.047 0.000 2.352 41 G HA2 0.088 4.048 3.960 -0.000 0.000 0.204 41 G HA3 0.088 4.048 3.960 -0.000 0.000 0.204 41 G C 0.006 174.794 174.900 -0.186 0.000 1.004 41 G CA 0.217 45.084 45.100 -0.389 0.000 0.648 41 G HN 0.895 nan 8.290 nan 0.000 0.491 42 A N -0.209 122.481 122.820 -0.216 0.000 2.475 42 A HA 0.843 5.163 4.320 -0.000 0.000 0.301 42 A C -0.795 176.711 177.584 -0.129 0.000 1.059 42 A CA -0.601 51.313 52.037 -0.206 0.000 0.710 42 A CB 1.238 19.930 19.000 -0.513 0.000 1.288 42 A HN 0.718 nan 8.150 nan 0.000 0.408 43 I N 1.098 121.537 120.570 -0.218 0.000 2.362 43 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 43 I C -1.169 174.510 176.117 -0.731 0.000 0.994 43 I CA -0.242 60.864 61.300 -0.323 0.000 1.158 43 I CB 1.253 39.099 38.000 -0.257 0.000 1.315 43 I HN 0.692 nan 8.210 nan 0.000 0.451 44 W N 6.146 126.978 121.300 -0.780 0.000 2.496 44 W HA 0.626 5.286 4.660 -0.000 0.000 0.327 44 W C -0.783 175.162 176.519 -0.957 0.000 1.086 44 W CA -0.351 56.587 57.345 -0.678 0.000 1.222 44 W CB 0.999 30.062 29.460 -0.661 0.000 1.304 44 W HN 0.139 nan 8.180 nan 0.000 0.547 45 F N 2.638 122.624 119.950 0.060 0.000 2.578 45 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 45 F C -0.255 175.592 175.800 0.079 0.000 1.094 45 F CA -1.129 56.874 58.000 0.005 0.000 0.923 45 F CB 1.219 40.176 39.000 -0.071 0.000 1.230 45 F HN -0.054 nan 8.300 nan 0.000 0.450 46 I N 2.157 122.869 120.570 0.237 0.000 2.339 46 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 46 I C -0.072 176.152 176.117 0.178 0.000 0.994 46 I CA -0.112 61.313 61.300 0.209 0.000 1.191 46 I CB 1.830 39.938 38.000 0.180 0.000 1.343 46 I HN 0.653 nan 8.210 nan 0.000 0.458 47 T N 4.250 118.927 114.554 0.205 0.000 2.778 47 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 47 T C -1.024 173.874 174.700 0.331 0.000 1.144 47 T CA -0.425 61.785 62.100 0.183 0.000 1.010 47 T CB 1.703 70.606 68.868 0.059 0.000 1.325 47 T HN 0.584 nan 8.240 nan 0.000 0.515 48 A N 1.258 124.240 122.820 0.271 0.000 2.302 48 A HA 0.535 4.855 4.320 -0.000 0.000 0.285 48 A C 1.087 178.774 177.584 0.172 0.000 1.105 48 A CA -0.349 51.877 52.037 0.315 0.000 0.816 48 A CB 0.444 19.568 19.000 0.206 0.000 1.067 48 A HN 0.948 nan 8.150 nan 0.000 0.489 49 K N 1.532 122.030 120.400 0.164 0.000 2.211 49 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 49 K C 1.785 178.430 176.600 0.075 0.000 1.050 49 K CA 1.334 57.681 56.287 0.101 0.000 0.945 49 K CB -0.040 32.514 32.500 0.090 0.000 0.732 49 K HN 0.813 nan 8.250 nan 0.000 0.451 50 G N 1.775 110.624 108.800 0.080 0.000 2.598 50 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 50 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 50 G C 0.717 175.639 174.900 0.036 0.000 1.131 50 G CA 0.549 45.682 45.100 0.055 0.000 0.785 50 G HN 0.377 nan 8.290 nan 0.000 0.539 51 T N -1.798 112.775 114.554 0.033 0.000 2.813 51 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 51 T C 0.805 175.506 174.700 0.002 0.000 1.036 51 T CA -0.085 62.019 62.100 0.007 0.000 1.044 51 T CB 1.309 70.171 68.868 -0.009 0.000 0.993 51 T HN -0.065 nan 8.240 nan 0.000 0.535 52 D N 0.386 120.779 120.400 -0.011 0.000 2.144 52 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 52 D C 2.085 178.375 176.300 -0.017 0.000 0.978 52 D CA 0.841 54.834 54.000 -0.013 0.000 0.833 52 D CB -0.256 40.533 40.800 -0.018 0.000 0.961 52 D HN 0.493 nan 8.370 nan 0.000 0.470 53 L N 0.575 121.779 121.223 -0.032 0.000 2.056 53 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 53 L C 2.511 179.373 176.870 -0.014 0.000 1.078 53 L CA 1.101 55.917 54.840 -0.040 0.000 0.749 53 L CB -0.401 41.609 42.059 -0.081 0.000 0.901 53 L HN -0.016 nan 8.230 nan 0.000 0.433 54 A N 0.224 123.045 122.820 0.002 0.000 1.877 54 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 54 A C 2.315 179.912 177.584 0.022 0.000 1.186 54 A CA 1.638 53.689 52.037 0.023 0.000 0.620 54 A CB -0.338 18.687 19.000 0.043 0.000 0.822 54 A HN 0.305 nan 8.150 nan 0.000 0.443 55 K N -0.777 119.634 120.400 0.017 0.000 2.148 55 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 55 K C 2.026 178.633 176.600 0.011 0.000 1.050 55 K CA 0.933 57.229 56.287 0.016 0.000 0.942 55 K CB -0.380 32.129 32.500 0.014 0.000 0.724 55 K HN 0.473 nan 8.250 nan 0.000 0.446 56 G N 1.050 109.853 108.800 0.005 0.000 2.448 56 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 56 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 56 G C 1.343 176.246 174.900 0.006 0.000 1.127 56 G CA 1.094 46.196 45.100 0.003 0.000 0.766 56 G HN 0.293 nan 8.290 nan 0.000 0.552 57 V N -3.025 116.895 119.914 0.009 0.000 3.427 57 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 57 V C 2.196 178.299 176.094 0.016 0.000 1.412 57 V CA 0.595 62.903 62.300 0.012 0.000 1.086 57 V CB 0.149 31.981 31.823 0.014 0.000 0.964 57 V HN 0.259 nan 8.190 nan 0.000 0.439 58 A N 1.272 124.103 122.820 0.017 0.000 1.930 58 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 58 A C 2.398 179.992 177.584 0.016 0.000 1.175 58 A CA 2.025 54.074 52.037 0.020 0.000 0.627 58 A CB -0.683 18.329 19.000 0.021 0.000 0.815 58 A HN 1.012 nan 8.150 nan 0.000 0.443 59 A N -1.480 121.348 122.820 0.013 0.000 1.969 59 A HA 0.432 4.752 4.320 -0.000 0.000 0.218 59 A C 1.348 178.937 177.584 0.009 0.000 1.169 59 A CA 1.781 53.824 52.037 0.010 0.000 0.635 59 A CB -0.602 18.403 19.000 0.008 0.000 0.810 59 A HN 1.786 nan 8.150 nan 0.000 0.445 60 G N -2.765 106.041 108.800 0.009 0.000 2.324 60 G HA2 0.396 4.356 3.960 -0.000 0.000 0.293 60 G HA3 0.396 4.356 3.960 -0.000 0.000 0.293 60 G C -3.511 171.391 174.900 0.003 0.000 1.297 60 G CA -0.629 44.475 45.100 0.006 0.000 0.853 60 G HN -0.055 nan 8.290 nan 0.000 0.535 61 P HA 0.270 nan 4.420 nan 0.000 0.265 61 P C -0.719 176.577 177.300 -0.007 0.000 1.193 61 P CA 0.271 63.364 63.100 -0.012 0.000 0.765 61 P CB 0.699 32.385 31.700 -0.025 0.000 0.823 62 Q N 3.417 123.216 119.800 -0.002 0.000 2.377 62 Q HA 0.445 4.785 4.340 -0.000 0.000 0.271 62 Q C -2.525 173.482 176.000 0.012 0.000 1.077 62 Q CA -2.436 53.370 55.803 0.006 0.000 0.820 62 Q CB 1.297 30.043 28.738 0.013 0.000 1.347 62 Q HN 0.237 nan 8.270 nan 0.000 0.444 63 P HA 0.214 nan 4.420 nan 0.000 0.267 63 P C -1.264 176.077 177.300 0.068 0.000 1.205 63 P CA 0.251 63.368 63.100 0.029 0.000 0.765 63 P CB 0.655 32.368 31.700 0.023 0.000 0.828 64 A N 3.009 125.911 122.820 0.136 0.000 2.530 64 A HA 0.716 5.036 4.320 -0.000 0.000 0.288 64 A C -1.254 176.522 177.584 0.320 0.000 1.172 64 A CA -0.517 51.650 52.037 0.217 0.000 0.733 64 A CB 1.614 20.790 19.000 0.293 0.000 1.320 64 A HN 0.473 nan 8.150 nan 0.000 0.419 65 Q N -0.139 119.777 119.800 0.194 0.000 2.347 65 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 65 Q C -2.388 173.571 176.000 -0.068 0.000 1.064 65 Q CA -0.511 55.365 55.803 0.122 0.000 0.800 65 Q CB 1.885 30.654 28.738 0.053 0.000 1.304 65 Q HN 0.679 nan 8.270 nan 0.000 0.438 66 F N 4.117 123.851 119.950 -0.361 0.000 2.539 66 F HA 0.479 5.006 4.527 -0.000 0.000 0.328 66 F C -1.730 173.958 175.800 -0.186 0.000 1.148 66 F CA -0.630 57.082 58.000 -0.481 0.000 0.940 66 F CB 1.350 39.755 39.000 -0.992 0.000 1.194 66 F HN 0.282 nan 8.300 nan 0.000 0.438 67 V N 6.656 126.217 119.914 -0.589 0.000 2.398 67 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 67 V C -0.550 175.158 176.094 -0.644 0.000 1.026 67 V CA -0.769 61.262 62.300 -0.448 0.000 0.868 67 V CB 1.487 33.171 31.823 -0.231 0.000 0.982 67 V HN 0.549 nan 8.190 nan 0.000 0.443 68 V N 3.361 123.019 119.914 -0.428 0.000 2.628 68 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 68 V C 0.024 176.038 176.094 -0.134 0.000 1.045 68 V CA -0.342 61.762 62.300 -0.327 0.000 0.905 68 V CB 2.012 33.697 31.823 -0.231 0.000 0.997 68 V HN 0.862 nan 8.190 nan 0.000 0.436 69 S N 2.654 118.282 115.700 -0.120 0.000 2.479 69 S HA 0.248 4.718 4.470 -0.000 0.000 0.169 69 S C -1.432 173.098 174.600 -0.117 0.000 1.181 69 S CA -0.570 57.623 58.200 -0.011 0.000 1.169 69 S CB 0.172 63.437 63.200 0.109 0.000 1.384 69 S HN 0.856 nan 8.310 nan 0.000 0.412 70 D N 2.681 122.873 120.400 -0.346 0.000 2.453 70 D HA 0.280 4.920 4.640 -0.000 0.000 0.238 70 D C 0.224 176.319 176.300 -0.343 0.000 1.088 70 D CA -0.322 53.518 54.000 -0.266 0.000 0.854 70 D CB 1.512 42.180 40.800 -0.221 0.000 1.076 70 D HN 0.431 nan 8.370 nan 0.000 0.533 71 D N 2.486 122.811 120.400 -0.125 0.000 2.149 71 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 71 D C 1.934 178.197 176.300 -0.063 0.000 0.972 71 D CA 0.651 54.633 54.000 -0.029 0.000 0.835 71 D CB 0.110 40.930 40.800 0.033 0.000 0.966 71 D HN 0.635 nan 8.370 nan 0.000 0.476 72 G N 0.884 109.641 108.800 -0.071 0.000 2.422 72 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 72 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 72 G C 1.489 176.351 174.900 -0.064 0.000 1.146 72 G CA 0.505 45.572 45.100 -0.056 0.000 0.769 72 G HN 0.152 nan 8.290 nan 0.000 0.547 73 E N 0.077 120.215 120.200 -0.104 0.000 2.472 73 E HA 0.149 4.499 4.350 -0.000 0.000 0.196 73 E C 1.736 178.260 176.600 -0.127 0.000 1.033 73 E CA 0.472 56.809 56.400 -0.105 0.000 0.886 73 E CB 0.149 29.778 29.700 -0.119 0.000 0.944 73 E HN 0.376 nan 8.360 nan 0.000 0.492 74 G N 2.201 110.895 108.800 -0.177 0.000 2.283 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 74 G C -0.150 174.591 174.900 -0.265 0.000 1.029 74 G CA 0.698 45.710 45.100 -0.146 0.000 0.840 74 G HN 0.192 nan 8.290 nan 0.000 0.505 75 L N 0.395 121.297 121.223 -0.535 0.000 2.325 75 L HA 0.830 5.170 4.340 -0.000 0.000 0.281 75 L C -0.985 175.500 176.870 -0.643 0.000 1.004 75 L CA -2.089 52.530 54.840 -0.369 0.000 0.823 75 L CB 1.006 42.939 42.059 -0.210 0.000 1.236 75 L HN 0.141 nan 8.230 nan 0.000 0.415 76 Y N 4.327 124.652 120.300 0.042 0.000 2.346 76 Y HA 0.833 5.383 4.550 -0.000 0.000 0.332 76 Y C 0.002 175.924 175.900 0.037 0.000 0.985 76 Y CA -0.652 57.458 58.100 0.016 0.000 1.112 76 Y CB 2.001 40.463 38.460 0.004 0.000 1.170 76 Y HN 0.786 nan 8.280 nan 0.000 0.447 77 A N 1.950 124.846 122.820 0.127 0.000 2.547 77 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 77 A C -2.004 175.587 177.584 0.011 0.000 1.056 77 A CA -0.693 51.395 52.037 0.085 0.000 0.688 77 A CB 1.578 20.672 19.000 0.157 0.000 1.282 77 A HN 0.571 nan 8.150 nan 0.000 0.400 78 D N 2.317 122.724 120.400 0.012 0.000 2.464 78 D HA 0.526 5.166 4.640 -0.000 0.000 0.243 78 D C -0.962 175.362 176.300 0.039 0.000 1.104 78 D CA 0.034 54.034 54.000 -0.001 0.000 0.883 78 D CB 0.406 41.207 40.800 0.002 0.000 1.050 78 D HN 0.430 nan 8.370 nan 0.000 0.524 79 L N 2.549 123.817 121.223 0.076 0.000 2.295 79 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 79 L C 0.004 177.033 176.870 0.265 0.000 1.035 79 L CA -0.984 53.963 54.840 0.178 0.000 0.806 79 L CB 1.498 43.722 42.059 0.274 0.000 1.214 79 L HN 0.168 nan 8.230 nan 0.000 0.426 80 D N 1.758 122.289 120.400 0.219 0.000 2.177 80 D HA 0.705 5.345 4.640 -0.000 0.000 0.247 80 D C 0.218 176.609 176.300 0.152 0.000 1.063 80 D CA 0.119 54.239 54.000 0.200 0.000 0.867 80 D CB 2.175 43.039 40.800 0.107 0.000 1.168 80 D HN 0.706 nan 8.370 nan 0.000 0.445 81 G N 0.060 108.916 108.800 0.093 0.000 2.664 81 G HA2 0.534 4.494 3.960 -0.000 0.000 0.303 81 G HA3 0.534 4.494 3.960 -0.000 0.000 0.303 81 G C -1.362 173.380 174.900 -0.263 0.000 1.243 81 G CA -0.566 44.319 45.100 -0.357 0.000 0.826 81 G HN 0.324 nan 8.290 nan 0.000 0.498 82 T N 0.707 114.977 114.554 -0.474 0.000 2.840 82 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 82 T C -1.220 173.370 174.700 -0.183 0.000 0.991 82 T CA -0.237 61.731 62.100 -0.219 0.000 0.964 82 T CB 1.690 70.449 68.868 -0.182 0.000 0.954 82 T HN 0.515 nan 8.240 nan 0.000 0.438 83 L N 4.514 125.746 121.223 0.016 0.000 2.282 83 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 83 L C -0.077 176.798 176.870 0.009 0.000 1.033 83 L CA -0.092 54.795 54.840 0.079 0.000 0.807 83 L CB 0.542 42.684 42.059 0.138 0.000 1.209 83 L HN 0.806 nan 8.230 nan 0.000 0.423 84 E N 4.024 124.217 120.200 -0.011 0.000 2.429 84 E HA 0.464 4.814 4.350 -0.000 0.000 0.276 84 E C -1.201 175.407 176.600 0.013 0.000 0.953 84 E CA -1.151 55.243 56.400 -0.010 0.000 0.787 84 E CB 1.387 31.068 29.700 -0.032 0.000 1.307 84 E HN 0.506 nan 8.360 nan 0.000 0.458 85 R N 1.144 121.662 120.500 0.029 0.000 2.265 85 R HA 0.273 4.613 4.340 -0.000 0.000 0.314 85 R C -0.940 175.404 176.300 0.072 0.000 1.053 85 R CA -0.131 56.003 56.100 0.056 0.000 0.931 85 R CB 1.333 31.662 30.300 0.048 0.000 1.024 85 R HN 0.539 nan 8.270 nan 0.000 0.457 86 S N 1.412 117.186 115.700 0.123 0.000 2.501 86 S HA 0.219 4.689 4.470 -0.000 0.000 0.301 86 S C 0.431 175.123 174.600 0.154 0.000 1.096 86 S CA -0.645 57.659 58.200 0.174 0.000 1.063 86 S CB 1.454 64.864 63.200 0.350 0.000 1.042 86 S HN 0.709 nan 8.310 nan 0.000 0.494 87 T N 0.370 114.997 114.554 0.122 0.000 3.215 87 T HA 0.245 4.595 4.350 -0.000 0.000 0.271 87 T C -0.216 174.530 174.700 0.077 0.000 1.012 87 T CA -0.502 61.648 62.100 0.083 0.000 0.899 87 T CB -0.200 68.701 68.868 0.056 0.000 1.089 87 T HN 0.463 nan 8.240 nan 0.000 0.552 88 D N 1.433 121.899 120.400 0.111 0.000 2.352 88 D HA 0.417 5.057 4.640 -0.000 0.000 0.245 88 D C 1.481 177.779 176.300 -0.003 0.000 1.224 88 D CA -0.177 53.861 54.000 0.063 0.000 0.879 88 D CB 1.157 42.021 40.800 0.106 0.000 1.057 88 D HN 0.344 nan 8.370 nan 0.000 0.491 89 R N 2.499 122.990 120.500 -0.014 0.000 2.092 89 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 89 R C 2.055 178.301 176.300 -0.090 0.000 1.119 89 R CA 1.683 57.765 56.100 -0.030 0.000 0.970 89 R CB -1.169 29.135 30.300 0.007 0.000 0.864 89 R HN 0.517 nan 8.270 nan 0.000 0.440 90 E N -0.019 120.116 120.200 -0.108 0.000 2.106 90 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 90 E C 2.571 179.002 176.600 -0.281 0.000 0.984 90 E CA 0.951 57.252 56.400 -0.164 0.000 0.806 90 E CB -0.537 29.080 29.700 -0.138 0.000 0.750 90 E HN 0.849 nan 8.360 nan 0.000 0.458 91 A N 0.626 123.244 122.820 -0.336 0.000 1.897 91 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 91 A C 2.214 179.561 177.584 -0.396 0.000 1.181 91 A CA 1.432 53.116 52.037 -0.587 0.000 0.620 91 A CB -0.538 17.891 19.000 -0.951 0.000 0.821 91 A HN 0.361 nan 8.150 nan 0.000 0.443 92 L N 0.485 121.594 121.223 -0.190 0.000 2.012 92 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 92 L C 1.904 178.735 176.870 -0.065 0.000 1.073 92 L CA 2.848 57.657 54.840 -0.053 0.000 0.748 92 L CB -0.764 41.245 42.059 -0.082 0.000 0.891 92 L HN 0.456 nan 8.230 nan 0.000 0.431 93 D N -0.880 119.420 120.400 -0.166 0.000 2.144 93 D HA -0.237 4.403 4.640 -0.000 0.000 0.200 93 D C 2.117 178.335 176.300 -0.136 0.000 0.978 93 D CA 1.298 55.208 54.000 -0.150 0.000 0.833 93 D CB 0.006 40.711 40.800 -0.158 0.000 0.961 93 D HN 0.599 nan 8.370 nan 0.000 0.470 94 E N -1.277 118.728 120.200 -0.325 0.000 2.047 94 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 94 E C 1.117 177.440 176.600 -0.460 0.000 0.987 94 E CA 0.816 56.902 56.400 -0.523 0.000 0.799 94 E CB -0.129 28.989 29.700 -0.970 0.000 0.752 94 E HN 0.302 nan 8.360 nan 0.000 0.449 95 F N -0.304 119.604 119.950 -0.070 0.000 2.732 95 F HA 0.155 4.682 4.527 -0.000 0.000 0.303 95 F C 0.734 176.582 175.800 0.079 0.000 1.110 95 F CA -0.229 57.756 58.000 -0.026 0.000 1.355 95 F CB -0.250 38.700 39.000 -0.084 0.000 1.081 95 F HN 0.134 nan 8.300 nan 0.000 0.565 96 W N 2.553 123.874 121.300 0.034 0.000 2.218 96 W HA 0.386 5.046 4.660 -0.000 0.000 0.326 96 W C 0.187 176.747 176.519 0.067 0.000 1.276 96 W CA 0.146 57.513 57.345 0.037 0.000 1.210 96 W CB 1.222 30.664 29.460 -0.031 0.000 1.143 96 W HN 0.047 nan 8.180 nan 0.000 0.563 97 S N 3.538 119.016 115.700 -0.371 0.000 2.671 97 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 97 S C 0.059 174.547 174.600 -0.186 0.000 1.165 97 S CA -0.781 57.337 58.200 -0.137 0.000 0.822 97 S CB 1.550 64.722 63.200 -0.048 0.000 1.150 97 S HN 0.508 nan 8.310 nan 0.000 0.479 98 F N 1.243 121.137 119.950 -0.094 0.000 2.171 98 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 98 F C 1.988 177.749 175.800 -0.066 0.000 1.090 98 F CA 1.866 59.838 58.000 -0.046 0.000 1.293 98 F CB -0.368 38.629 39.000 -0.005 0.000 1.013 98 F HN 0.406 nan 8.300 nan 0.000 0.486 99 V N 0.255 120.184 119.914 0.026 0.000 2.270 99 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 99 V C 2.725 178.811 176.094 -0.014 0.000 1.043 99 V CA 1.804 64.107 62.300 0.006 0.000 1.014 99 V CB -1.513 30.367 31.823 0.097 0.000 0.645 99 V HN 0.436 nan 8.190 nan 0.000 0.447 100 A N -0.097 122.635 122.820 -0.148 0.000 1.933 100 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 100 A C 2.037 179.451 177.584 -0.284 0.000 1.175 100 A CA 2.086 53.980 52.037 -0.238 0.000 0.628 100 A CB -0.694 17.935 19.000 -0.618 0.000 0.814 100 A HN 0.568 nan 8.150 nan 0.000 0.444 101 D N -0.139 119.971 120.400 -0.483 0.000 2.218 101 D HA -0.000 4.640 4.640 -0.000 0.000 0.204 101 D C 1.941 178.232 176.300 -0.016 0.000 0.976 101 D CA 1.195 55.154 54.000 -0.068 0.000 0.853 101 D CB -0.183 40.634 40.800 0.028 0.000 0.939 101 D HN 0.350 nan 8.370 nan 0.000 0.481 102 A N -0.567 122.123 122.820 -0.217 0.000 2.019 102 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 102 A C 1.725 179.096 177.584 -0.355 0.000 1.164 102 A CA 0.934 52.767 52.037 -0.340 0.000 0.644 102 A CB -1.079 17.631 19.000 -0.482 0.000 0.805 102 A HN 0.405 nan 8.150 nan 0.000 0.449 103 W N -1.816 119.337 121.300 -0.245 0.000 2.905 103 W HA 0.337 4.997 4.660 0.000 0.000 0.251 103 W C -0.387 175.700 176.519 -0.721 0.000 1.305 103 W CA -0.192 56.859 57.345 -0.491 0.000 1.465 103 W CB -0.079 28.982 29.460 -0.666 0.000 1.122 103 W HN 0.124 nan 8.180 nan 0.000 0.659 104 F N 0.317 120.397 119.950 0.217 0.000 2.556 104 F HA 0.255 4.782 4.527 -0.000 0.000 0.314 104 F C 0.877 176.763 175.800 0.143 0.000 1.106 104 F CA -1.270 56.856 58.000 0.210 0.000 0.911 104 F CB 1.449 40.642 39.000 0.323 0.000 1.190 104 F HN -0.354 nan 8.300 nan 0.000 0.448 105 D N 1.936 122.496 120.400 0.268 0.000 2.103 105 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 105 D C 2.063 178.460 176.300 0.160 0.000 0.978 105 D CA 1.270 55.365 54.000 0.159 0.000 0.829 105 D CB -0.253 40.612 40.800 0.108 0.000 0.981 105 D HN 0.747 nan 8.370 nan 0.000 0.464 106 G N -0.587 108.314 108.800 0.169 0.000 3.327 106 G HA2 0.417 4.377 3.960 -0.000 0.000 0.240 106 G HA3 0.417 4.377 3.960 -0.000 0.000 0.240 106 G C 0.883 175.824 174.900 0.068 0.000 1.222 106 G CA 0.394 45.558 45.100 0.106 0.000 0.871 106 G HN 0.521 nan 8.290 nan 0.000 0.525 107 G N 0.572 109.450 108.800 0.130 0.000 2.598 107 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 107 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 107 G C 1.084 175.742 174.900 -0.403 0.000 1.302 107 G CA 0.453 45.565 45.100 0.021 0.000 0.903 107 G HN 0.836 nan 8.290 nan 0.000 0.575 108 Q N -1.082 118.019 119.800 -1.165 0.000 2.291 108 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 108 Q C 1.047 176.439 176.000 -1.014 0.000 0.970 108 Q CA 1.748 56.463 55.803 -1.813 0.000 0.876 108 Q CB 0.020 27.521 28.738 -2.061 0.000 0.935 108 Q HN 0.717 nan 8.270 nan 0.000 0.455 109 H N 1.228 120.042 119.070 -0.427 0.000 2.579 109 H HA 0.256 4.812 4.556 -0.000 0.000 0.289 109 H C -0.853 174.379 175.328 -0.159 0.000 1.270 109 H CA -0.297 55.602 56.048 -0.248 0.000 1.060 109 H CB -0.088 29.563 29.762 -0.185 0.000 1.554 109 H HN 0.296 nan 8.280 nan 0.000 0.515 110 D N 1.447 121.782 120.400 -0.108 0.000 2.225 110 D HA 0.109 4.749 4.640 -0.000 0.000 0.248 110 D C -1.647 174.645 176.300 -0.012 0.000 1.096 110 D CA -2.017 51.975 54.000 -0.014 0.000 0.863 110 D CB 2.449 43.277 40.800 0.047 0.000 1.156 110 D HN 0.036 nan 8.370 nan 0.000 0.450 111 P HA -0.085 nan 4.420 nan 0.000 0.218 111 P C 0.208 177.543 177.300 0.058 0.000 1.146 111 P CA 0.887 64.010 63.100 0.039 0.000 0.813 111 P CB 0.359 32.089 31.700 0.049 0.000 0.778 112 D N -1.634 118.834 120.400 0.113 0.000 2.347 112 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 112 D C 0.386 176.778 176.300 0.154 0.000 0.985 112 D CA 0.278 54.395 54.000 0.194 0.000 0.879 112 D CB -0.272 40.732 40.800 0.340 0.000 0.919 112 D HN 0.017 nan 8.370 nan 0.000 0.526 113 V N 0.996 120.827 119.914 -0.138 0.000 2.572 113 V HA 0.058 4.178 4.120 -0.000 0.000 0.291 113 V C 0.345 176.386 176.094 -0.089 0.000 1.039 113 V CA -0.428 61.639 62.300 -0.389 0.000 1.055 113 V CB 1.270 32.748 31.823 -0.575 0.000 0.969 113 V HN 0.232 nan 8.190 nan 0.000 0.482 114 C N 7.580 126.883 119.300 0.004 0.000 2.432 114 C HA 0.616 5.076 4.460 -0.000 0.000 0.334 114 C C -0.670 174.392 174.990 0.119 0.000 1.155 114 C CA -0.869 58.192 59.018 0.070 0.000 1.335 114 C CB 0.434 28.229 27.740 0.092 0.000 1.964 114 C HN 0.841 nan 8.230 nan 0.000 0.444 115 L N 7.423 128.730 121.223 0.141 0.000 2.261 115 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 115 L C -0.580 176.431 176.870 0.235 0.000 1.059 115 L CA 0.163 55.141 54.840 0.230 0.000 0.816 115 L CB 0.595 42.814 42.059 0.267 0.000 1.191 115 L HN 0.654 nan 8.230 nan 0.000 0.431 116 L N 5.260 126.630 121.223 0.244 0.000 2.307 116 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 116 L C 0.011 176.973 176.870 0.153 0.000 1.051 116 L CA -0.511 54.442 54.840 0.187 0.000 0.804 116 L CB 1.196 43.358 42.059 0.172 0.000 1.197 116 L HN 0.569 nan 8.230 nan 0.000 0.431 117 K N 3.363 123.740 120.400 -0.038 0.000 2.394 117 K HA 0.357 4.677 4.320 -0.000 0.000 0.260 117 K C -1.563 174.925 176.600 -0.187 0.000 0.967 117 K CA -0.529 55.517 56.287 -0.401 0.000 0.855 117 K CB 1.168 33.288 32.500 -0.634 0.000 1.101 117 K HN 0.372 nan 8.250 nan 0.000 0.433 118 F N 3.492 123.266 119.950 -0.294 0.000 2.388 118 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 118 F C -0.708 174.961 175.800 -0.218 0.000 1.122 118 F CA -0.234 57.665 58.000 -0.170 0.000 1.056 118 F CB 1.475 40.450 39.000 -0.042 0.000 1.155 118 F HN 0.327 nan 8.300 nan 0.000 0.461 119 T N 8.265 122.380 114.554 -0.733 0.000 2.781 119 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 119 T C -2.635 171.578 174.700 -0.813 0.000 1.001 119 T CA -1.385 60.380 62.100 -0.558 0.000 0.950 119 T CB 0.842 69.500 68.868 -0.350 0.000 0.955 119 T HN 0.310 nan 8.240 nan 0.000 0.471 120 P HA 0.277 nan 4.420 nan 0.000 0.271 120 P C 0.137 177.218 177.300 -0.365 0.000 1.220 120 P CA -0.177 62.541 63.100 -0.636 0.000 0.768 120 P CB 0.809 31.904 31.700 -1.008 0.000 0.848 121 A N 2.978 125.709 122.820 -0.148 0.000 1.887 121 A HA 0.294 4.614 4.320 -0.000 0.000 0.210 121 A C 0.652 178.394 177.584 0.263 0.000 1.221 121 A CA 1.359 53.424 52.037 0.047 0.000 0.635 121 A CB -0.373 18.626 19.000 -0.002 0.000 0.881 121 A HN 0.606 nan 8.150 nan 0.000 0.456 122 S N -3.466 112.395 115.700 0.268 0.000 2.611 122 S HA 0.678 5.148 4.470 -0.000 0.000 0.268 122 S C -0.459 174.279 174.600 0.230 0.000 1.156 122 S CA -0.120 58.251 58.200 0.284 0.000 0.817 122 S CB 1.010 64.279 63.200 0.114 0.000 1.122 122 S HN 1.782 nan 8.310 nan 0.000 0.466 123 G N -0.341 108.536 108.800 0.130 0.000 2.387 123 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 123 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 123 G C -2.173 172.722 174.900 -0.008 0.000 1.509 123 G CA -0.737 44.406 45.100 0.072 0.000 0.806 123 G HN 0.873 nan 8.290 nan 0.000 0.546 124 E N 0.342 120.542 120.200 -0.001 0.000 2.081 124 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 124 E C -0.302 176.298 176.600 -0.000 0.000 0.986 124 E CA -0.494 55.900 56.400 -0.010 0.000 0.796 124 E CB 0.645 30.345 29.700 0.000 0.000 1.085 124 E HN 0.366 nan 8.360 nan 0.000 0.398 125 I N 2.832 123.396 120.570 -0.010 0.000 2.530 125 I HA 0.292 4.462 4.170 -0.000 0.000 0.297 125 I C -0.329 175.831 176.117 0.072 0.000 1.011 125 I CA -0.790 60.529 61.300 0.031 0.000 1.107 125 I CB 2.192 40.180 38.000 -0.020 0.000 1.285 125 I HN 0.365 nan 8.210 nan 0.000 0.436 126 S N 6.342 122.129 115.700 0.144 0.000 2.552 126 S HA 0.638 5.108 4.470 -0.000 0.000 0.314 126 S C -0.506 174.234 174.600 0.234 0.000 1.099 126 S CA -0.452 57.852 58.200 0.173 0.000 1.070 126 S CB 1.172 64.475 63.200 0.172 0.000 0.998 126 S HN 0.342 nan 8.310 nan 0.000 0.474 127 I N 3.436 124.110 120.570 0.174 0.000 2.439 127 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 127 I C 0.600 176.806 176.117 0.147 0.000 1.023 127 I CA -0.613 60.778 61.300 0.152 0.000 1.100 127 I CB 1.856 39.927 38.000 0.119 0.000 1.238 127 I HN 0.571 nan 8.210 nan 0.000 0.445 128 T N 2.329 116.987 114.554 0.174 0.000 2.898 128 T HA 0.373 4.723 4.350 -0.000 0.000 0.301 128 T C -0.094 174.677 174.700 0.118 0.000 1.049 128 T CA -0.578 61.618 62.100 0.160 0.000 1.095 128 T CB 1.572 70.558 68.868 0.198 0.000 0.976 128 T HN 0.383 nan 8.240 nan 0.000 0.539 129 E N 0.210 120.477 120.200 0.112 0.000 2.277 129 E HA 0.537 4.887 4.350 -0.000 0.000 0.266 129 E C 1.024 177.682 176.600 0.096 0.000 0.901 129 E CA -0.280 56.176 56.400 0.092 0.000 0.782 129 E CB 1.499 31.248 29.700 0.082 0.000 1.228 129 E HN 1.084 nan 8.360 nan 0.000 0.424 130 G N 1.214 110.060 108.800 0.076 0.000 2.184 130 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 130 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 130 G C 0.791 175.739 174.900 0.081 0.000 0.975 130 G CA 0.648 45.791 45.100 0.071 0.000 0.642 130 G HN 1.208 nan 8.290 nan 0.000 0.536 131 G N -0.995 107.856 108.800 0.085 0.000 2.601 131 G HA2 0.180 4.140 3.960 -0.000 0.000 0.261 131 G HA3 0.180 4.140 3.960 -0.000 0.000 0.261 131 G C 1.625 176.593 174.900 0.112 0.000 1.289 131 G CA 1.280 46.427 45.100 0.078 0.000 0.920 131 G HN 1.820 nan 8.290 nan 0.000 0.571 132 G N -0.506 108.347 108.800 0.087 0.000 2.471 132 G HA2 0.279 4.239 3.960 -0.000 0.000 0.219 132 G HA3 0.279 4.239 3.960 -0.000 0.000 0.219 132 G C 2.054 177.060 174.900 0.177 0.000 1.125 132 G CA 2.621 47.791 45.100 0.115 0.000 0.775 132 G HN 1.859 nan 8.290 nan 0.000 0.548 133 A N 0.722 123.620 122.820 0.131 0.000 1.898 133 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 133 A C 2.298 179.980 177.584 0.164 0.000 1.181 133 A CA 1.733 53.843 52.037 0.123 0.000 0.620 133 A CB -0.402 18.639 19.000 0.069 0.000 0.819 133 A HN 0.350 nan 8.150 nan 0.000 0.442 134 R N -1.853 118.748 120.500 0.168 0.000 2.090 134 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 134 R C 1.921 178.372 176.300 0.251 0.000 1.110 134 R CA 1.413 57.636 56.100 0.207 0.000 0.973 134 R CB -0.391 30.006 30.300 0.162 0.000 0.869 134 R HN 0.507 nan 8.270 nan 0.000 0.440 135 F N 0.996 121.012 119.950 0.109 0.000 2.069 135 F HA -0.245 4.282 4.527 0.000 0.000 0.298 135 F C 1.592 177.443 175.800 0.085 0.000 1.113 135 F CA 1.406 59.458 58.000 0.087 0.000 1.214 135 F CB -0.270 38.771 39.000 0.068 0.000 0.978 135 F HN -0.013 nan 8.300 nan 0.000 0.474 136 L N -0.403 120.954 121.223 0.224 0.000 2.012 136 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 136 L C 2.248 179.140 176.870 0.037 0.000 1.073 136 L CA 2.004 56.909 54.840 0.108 0.000 0.748 136 L CB -1.837 40.324 42.059 0.170 0.000 0.891 136 L HN 0.372 nan 8.230 nan 0.000 0.431 137 Y N 0.556 120.849 120.300 -0.012 0.000 2.114 137 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 137 Y C 2.529 178.398 175.900 -0.052 0.000 1.143 137 Y CA 1.709 59.797 58.100 -0.019 0.000 1.135 137 Y CB -0.094 38.369 38.460 0.005 0.000 0.980 137 Y HN 0.188 nan 8.280 nan 0.000 0.499 138 E N 0.215 120.324 120.200 -0.152 0.000 2.110 138 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 138 E C 2.281 178.705 176.600 -0.293 0.000 0.988 138 E CA 1.310 57.557 56.400 -0.256 0.000 0.804 138 E CB -0.225 29.419 29.700 -0.094 0.000 0.745 138 E HN 0.500 nan 8.360 nan 0.000 0.458 139 I N 0.933 121.307 120.570 -0.327 0.000 2.163 139 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 139 I C 2.485 178.549 176.117 -0.089 0.000 1.081 139 I CA 1.038 62.187 61.300 -0.251 0.000 1.353 139 I CB -1.503 36.264 38.000 -0.389 0.000 1.054 139 I HN -0.053 nan 8.210 nan 0.000 0.407 140 A N 0.817 123.556 122.820 -0.135 0.000 1.883 140 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 140 A C 2.409 179.923 177.584 -0.116 0.000 1.186 140 A CA 1.878 53.857 52.037 -0.097 0.000 0.624 140 A CB -0.613 18.334 19.000 -0.088 0.000 0.822 140 A HN 0.313 nan 8.150 nan 0.000 0.444 141 K N 0.074 120.306 120.400 -0.279 0.000 2.211 141 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 141 K C 2.054 178.538 176.600 -0.194 0.000 1.050 141 K CA 1.282 57.379 56.287 -0.317 0.000 0.945 141 K CB -0.393 31.695 32.500 -0.687 0.000 0.732 141 K HN 0.368 nan 8.250 nan 0.000 0.451 142 A N 0.993 123.709 122.820 -0.172 0.000 1.898 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 142 A C 1.952 179.447 177.584 -0.149 0.000 1.181 142 A CA 1.195 53.138 52.037 -0.156 0.000 0.620 142 A CB -0.783 18.109 19.000 -0.180 0.000 0.819 142 A HN 0.418 nan 8.150 nan 0.000 0.442 143 H N -0.598 118.403 119.070 -0.114 0.000 2.457 143 H HA 0.009 4.565 4.556 0.000 0.000 0.294 143 H C 1.817 177.103 175.328 -0.071 0.000 1.064 143 H CA 1.551 57.550 56.048 -0.082 0.000 1.330 143 H CB 0.005 29.722 29.762 -0.076 0.000 1.395 143 H HN 0.406 nan 8.280 nan 0.000 0.541 144 L N 0.047 121.286 121.223 0.026 0.000 2.375 144 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 144 L C 1.928 178.782 176.870 -0.027 0.000 1.108 144 L CA 1.337 56.174 54.840 -0.006 0.000 0.830 144 L CB 0.217 42.264 42.059 -0.021 0.000 0.959 144 L HN 0.275 nan 8.230 nan 0.000 0.457 145 T N -7.129 107.395 114.554 -0.049 0.000 3.087 145 T HA 0.126 4.476 4.350 -0.000 0.000 0.283 145 T C 0.277 174.944 174.700 -0.055 0.000 0.956 145 T CA -0.159 61.913 62.100 -0.048 0.000 0.894 145 T CB 0.330 69.168 68.868 -0.050 0.000 1.160 145 T HN 0.116 nan 8.240 nan 0.000 0.532 146 D N 0.961 121.317 120.400 -0.073 0.000 3.012 146 D HA -0.129 4.511 4.640 -0.000 0.000 0.222 146 D C -0.208 176.045 176.300 -0.077 0.000 1.167 146 D CA 0.943 54.895 54.000 -0.080 0.000 0.854 146 D CB -1.487 39.278 40.800 -0.059 0.000 1.107 146 D HN 0.701 nan 8.370 nan 0.000 0.421 147 E N 0.186 120.336 120.200 -0.083 0.000 2.249 147 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 147 E C 0.082 176.630 176.600 -0.086 0.000 1.016 147 E CA -0.239 56.118 56.400 -0.072 0.000 0.830 147 E CB 0.899 30.560 29.700 -0.065 0.000 1.081 147 E HN -0.074 nan 8.360 nan 0.000 0.395 148 T N 4.676 119.189 114.554 -0.067 0.000 2.888 148 T HA 0.126 4.476 4.350 -0.000 0.000 0.301 148 T C -2.170 172.491 174.700 -0.065 0.000 1.001 148 T CA -1.158 60.901 62.100 -0.067 0.000 1.147 148 T CB 0.221 69.061 68.868 -0.047 0.000 0.931 148 T HN 0.214 nan 8.240 nan 0.000 0.541 149 P HA 0.197 nan 4.420 nan 0.000 0.263 149 P C -0.323 176.962 177.300 -0.025 0.000 1.195 149 P CA -0.102 62.954 63.100 -0.073 0.000 0.762 149 P CB 0.495 32.133 31.700 -0.103 0.000 0.799 153 E N 0.007 120.251 120.200 0.073 0.000 2.227 153 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 153 E C -0.552 176.083 176.600 0.058 0.000 0.907 153 E CA -0.517 55.917 56.400 0.057 0.000 0.786 153 E CB 2.357 32.089 29.700 0.053 0.000 1.191 153 E HN 0.549 nan 8.360 nan 0.000 0.411 154 Q N 1.174 120.997 119.800 0.038 0.000 2.271 154 Q HA 0.764 5.104 4.340 -0.000 0.000 0.268 154 Q C -1.930 174.076 176.000 0.011 0.000 1.021 154 Q CA -0.668 55.153 55.803 0.030 0.000 0.802 154 Q CB 1.576 30.328 28.738 0.023 0.000 1.282 154 Q HN 0.630 nan 8.270 nan 0.000 0.431 155 A N 2.117 124.937 122.820 0.000 0.000 2.608 155 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 155 A C -1.202 176.358 177.584 -0.039 0.000 1.066 155 A CA -0.654 51.371 52.037 -0.020 0.000 0.676 155 A CB 2.020 21.004 19.000 -0.026 0.000 1.277 155 A HN 0.533 nan 8.150 nan 0.000 0.413 156 T N 1.547 116.074 114.554 -0.044 0.000 2.728 156 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 156 T C -0.235 174.410 174.700 -0.092 0.000 0.940 156 T CA -0.105 61.962 62.100 -0.054 0.000 1.013 156 T CB 0.438 69.287 68.868 -0.032 0.000 0.912 156 T HN 0.594 nan 8.240 nan 0.000 0.484 157 V N 3.720 123.539 119.914 -0.158 0.000 2.630 157 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 157 V C 0.427 176.356 176.094 -0.275 0.000 1.046 157 V CA -0.808 61.328 62.300 -0.274 0.000 0.934 157 V CB 2.065 33.591 31.823 -0.494 0.000 1.003 157 V HN 0.856 nan 8.190 nan 0.000 0.451 158 T N 4.732 119.141 114.554 -0.241 0.000 2.772 158 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 158 T C -0.299 174.307 174.700 -0.156 0.000 0.994 158 T CA -0.054 61.977 62.100 -0.115 0.000 0.951 158 T CB 0.320 69.165 68.868 -0.039 0.000 0.933 158 T HN 0.271 nan 8.240 nan 0.000 0.447 159 F N 0.000 119.959 119.950 0.016 0.000 2.286 159 F HA 0.000 4.527 4.527 0.000 0.000 0.279 159 F CA 0.000 58.044 58.000 0.074 0.000 1.383 159 F CB 0.000 39.063 39.000 0.105 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574