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 3c92_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 2.425 117.009 114.554 0.050 0.000 3.032 2 T HA 0.766 5.116 4.350 -0.001 0.000 0.312 2 T C -0.590 174.127 174.700 0.029 0.000 1.078 2 T CA 0.279 62.411 62.100 0.054 0.000 1.028 2 T CB 1.549 70.464 68.868 0.078 0.000 1.091 2 T HN 1.225 nan 8.240 nan 0.000 0.457 3 T N 0.501 115.070 114.554 0.025 0.000 2.901 3 T HA 0.841 5.190 4.350 -0.001 0.000 0.293 3 T C -1.043 173.653 174.700 -0.006 0.000 1.084 3 T CA -0.790 61.314 62.100 0.008 0.000 1.008 3 T CB 1.696 70.574 68.868 0.017 0.000 1.170 3 T HN 1.104 nan 8.240 nan 0.000 0.509 4 V N 0.291 120.194 119.914 -0.019 0.000 2.852 4 V HA 0.789 4.908 4.120 -0.001 0.000 0.300 4 V C -0.481 175.594 176.094 -0.033 0.000 1.205 4 V CA 0.120 62.393 62.300 -0.044 0.000 0.940 4 V CB 1.662 33.443 31.823 -0.070 0.000 1.047 4 V HN 1.527 nan 8.190 nan 0.000 0.429 5 G N 5.742 114.524 108.800 -0.030 0.000 2.470 5 G HA2 0.747 4.706 3.960 -0.001 0.000 0.320 5 G HA3 0.747 4.706 3.960 -0.001 0.000 0.320 5 G C -1.368 173.517 174.900 -0.025 0.000 1.245 5 G CA -0.537 44.556 45.100 -0.011 0.000 0.935 5 G HN 1.063 nan 8.290 nan 0.000 0.476 6 I N 1.602 122.154 120.570 -0.031 0.000 2.499 6 I HA 0.473 4.643 4.170 -0.001 0.000 0.288 6 I C -0.503 175.600 176.117 -0.023 0.000 1.048 6 I CA -0.454 60.808 61.300 -0.063 0.000 1.062 6 I CB 2.228 40.158 38.000 -0.118 0.000 1.238 6 I HN 0.390 nan 8.210 nan 0.000 0.426 7 T N 8.040 122.586 114.554 -0.014 0.000 2.882 7 T HA 0.702 5.051 4.350 -0.001 0.000 0.287 7 T C -0.866 173.907 174.700 0.122 0.000 0.992 7 T CA -0.275 61.846 62.100 0.034 0.000 1.076 7 T CB 0.998 69.878 68.868 0.020 0.000 0.961 7 T HN 0.468 nan 8.240 nan 0.000 0.490 8 L N 1.482 122.756 121.223 0.086 0.000 2.591 8 L HA 0.703 5.042 4.340 -0.001 0.000 0.257 8 L C 0.343 177.231 176.870 0.029 0.000 0.935 8 L CA -1.252 53.645 54.840 0.095 0.000 0.873 8 L CB 1.177 43.303 42.059 0.112 0.000 1.397 8 L HN 0.418 nan 8.230 nan 0.000 0.414 9 K N 1.053 121.462 120.400 0.015 0.000 4.389 9 K HA -0.300 4.020 4.320 -0.001 0.000 0.336 9 K C 0.309 176.898 176.600 -0.019 0.000 0.673 9 K CA 2.723 59.005 56.287 -0.008 0.000 1.208 9 K CB -1.062 31.429 32.500 -0.014 0.000 0.819 9 K HN 1.045 nan 8.250 nan 0.000 0.767 10 D N -0.010 120.379 120.400 -0.019 0.000 2.945 10 D HA 0.558 5.197 4.640 -0.001 0.000 0.366 10 D C -1.038 175.250 176.300 -0.021 0.000 1.352 10 D CA 0.705 54.688 54.000 -0.028 0.000 0.810 10 D CB 0.598 41.382 40.800 -0.027 0.000 1.170 10 D HN 0.510 nan 8.370 nan 0.000 0.461 11 A N -0.603 122.209 122.820 -0.014 0.000 2.540 11 A HA 0.721 5.040 4.320 -0.001 0.000 0.291 11 A C -1.760 175.825 177.584 0.002 0.000 1.083 11 A CA -0.731 51.303 52.037 -0.005 0.000 0.650 11 A CB 1.842 20.839 19.000 -0.004 0.000 1.292 11 A HN 0.077 nan 8.150 nan 0.000 0.435 12 V N 0.711 120.630 119.914 0.007 0.000 2.808 12 V HA 0.758 4.877 4.120 -0.001 0.000 0.308 12 V C -1.666 174.425 176.094 -0.006 0.000 1.099 12 V CA -0.545 61.762 62.300 0.013 0.000 0.920 12 V CB 1.499 33.345 31.823 0.038 0.000 1.014 12 V HN 0.801 nan 8.190 nan 0.000 0.425 13 I N 6.920 127.482 120.570 -0.013 0.000 2.509 13 I HA 0.591 4.760 4.170 -0.001 0.000 0.293 13 I C -0.284 175.812 176.117 -0.035 0.000 1.020 13 I CA -0.526 60.751 61.300 -0.039 0.000 1.088 13 I CB 2.108 40.087 38.000 -0.036 0.000 1.267 13 I HN 0.473 nan 8.210 nan 0.000 0.430 14 M N 5.016 124.585 119.600 -0.053 0.000 2.393 14 M HA 0.799 5.278 4.480 -0.001 0.000 0.299 14 M C -0.944 175.326 176.300 -0.049 0.000 1.103 14 M CA -0.495 54.786 55.300 -0.032 0.000 0.910 14 M CB 2.587 35.190 32.600 0.005 0.000 1.659 14 M HN 0.710 nan 8.290 nan 0.000 0.445 15 A N 1.422 124.219 122.820 -0.039 0.000 2.572 15 A HA 0.985 5.305 4.320 -0.001 0.000 0.295 15 A C -0.767 176.796 177.584 -0.035 0.000 1.072 15 A CA -0.599 51.412 52.037 -0.043 0.000 0.691 15 A CB 1.929 20.904 19.000 -0.043 0.000 1.291 15 A HN 0.820 nan 8.150 nan 0.000 0.404 16 T N -1.385 113.145 114.554 -0.040 0.000 2.821 16 T HA 0.704 5.053 4.350 -0.001 0.000 0.306 16 T C -0.416 174.265 174.700 -0.031 0.000 1.313 16 T CA -0.406 61.675 62.100 -0.031 0.000 1.012 16 T CB 1.437 70.278 68.868 -0.046 0.000 1.298 16 T HN 0.975 nan 8.240 nan 0.000 0.502 17 E N 0.979 121.170 120.200 -0.016 0.000 3.262 17 E HA 0.637 4.986 4.350 -0.001 0.000 0.257 17 E C 0.372 176.961 176.600 -0.018 0.000 1.195 17 E CA -1.019 55.373 56.400 -0.013 0.000 1.160 17 E CB 0.438 30.139 29.700 0.001 0.000 1.416 17 E HN 0.885 nan 8.360 nan 0.000 0.630 18 R N -0.672 119.823 120.500 -0.009 0.000 2.522 18 R HA 0.273 4.612 4.340 -0.001 0.000 0.418 18 R C -0.563 175.744 176.300 0.011 0.000 0.973 18 R CA -0.529 55.566 56.100 -0.008 0.000 1.096 18 R CB -0.013 30.272 30.300 -0.024 0.000 1.449 18 R HN 0.435 nan 8.270 nan 0.000 0.622 19 R N 1.560 122.070 120.500 0.018 0.000 2.254 19 R HA 0.386 4.725 4.340 -0.001 0.000 0.318 19 R C -0.688 175.631 176.300 0.032 0.000 1.031 19 R CA -0.455 55.662 56.100 0.027 0.000 0.905 19 R CB 1.860 32.174 30.300 0.024 0.000 1.050 19 R HN 0.125 nan 8.270 nan 0.000 0.456 20 V N 3.352 123.293 119.914 0.045 0.000 2.417 20 V HA 0.544 4.664 4.120 -0.001 0.000 0.291 20 V C -0.956 175.144 176.094 0.009 0.000 1.024 20 V CA -0.072 62.257 62.300 0.047 0.000 0.861 20 V CB 1.575 33.448 31.823 0.082 0.000 0.985 20 V HN 0.952 nan 8.190 nan 0.000 0.436 21 T N 6.185 120.733 114.554 -0.009 0.000 2.916 21 T HA 0.569 4.919 4.350 -0.001 0.000 0.292 21 T C -0.673 173.993 174.700 -0.056 0.000 1.064 21 T CA -0.752 61.315 62.100 -0.055 0.000 1.011 21 T CB 1.712 70.575 68.868 -0.007 0.000 1.152 21 T HN 0.967 nan 8.240 nan 0.000 0.510 22 M N 3.807 123.351 119.600 -0.093 0.000 2.065 22 M HA 0.344 4.823 4.480 -0.001 0.000 0.308 22 M C 0.052 176.378 176.300 0.044 0.000 0.939 22 M CA 0.005 55.280 55.300 -0.042 0.000 0.890 22 M CB -0.657 31.878 32.600 -0.109 0.000 1.383 22 M HN 1.055 nan 8.290 nan 0.000 0.381 23 E N 0.769 120.997 120.200 0.046 0.000 2.967 23 E HA -0.312 4.037 4.350 -0.001 0.000 0.371 23 E C 0.011 176.657 176.600 0.077 0.000 1.444 23 E CA 1.920 58.358 56.400 0.063 0.000 1.223 23 E CB -1.040 28.705 29.700 0.074 0.000 1.674 23 E HN 0.924 nan 8.360 nan 0.000 0.528 24 N N 1.445 120.207 118.700 0.103 0.000 2.282 24 N HA -0.025 4.714 4.740 -0.001 0.000 0.185 24 N C 0.368 175.985 175.510 0.178 0.000 1.099 24 N CA 0.176 53.288 53.050 0.104 0.000 0.878 24 N CB 0.215 38.747 38.487 0.075 0.000 0.993 24 N HN 0.178 nan 8.380 nan 0.000 0.481 25 F N 3.770 123.716 119.950 -0.005 0.000 2.464 25 F HA 0.311 4.837 4.527 -0.002 0.000 0.353 25 F C 0.330 176.116 175.800 -0.025 0.000 1.191 25 F CA -2.304 55.686 58.000 -0.018 0.000 1.147 25 F CB 0.011 38.997 39.000 -0.022 0.000 1.294 25 F HN -0.113 nan 8.300 nan 0.000 0.583 26 I N 8.931 129.656 120.570 0.258 0.000 2.372 26 I HA -0.035 4.134 4.170 -0.001 0.000 0.298 26 I C 0.850 176.856 176.117 -0.184 0.000 1.137 26 I CA 0.326 61.631 61.300 0.009 0.000 1.314 26 I CB 0.505 38.542 38.000 0.061 0.000 1.444 26 I HN 0.886 nan 8.210 nan 0.000 0.541 27 M N 6.909 126.154 119.600 -0.592 0.000 2.334 27 M HA 0.020 4.499 4.480 -0.001 0.000 0.266 27 M C -0.234 175.643 176.300 -0.706 0.000 1.082 27 M CA 1.133 55.892 55.300 -0.901 0.000 1.141 27 M CB 0.188 32.069 32.600 -1.198 0.000 1.380 27 M HN 0.483 nan 8.290 nan 0.000 0.440 28 H N 0.505 119.492 119.070 -0.139 0.000 2.727 28 H HA 0.265 4.820 4.556 -0.002 0.000 0.330 28 H C -0.155 175.152 175.328 -0.035 0.000 0.986 28 H CA -0.355 55.653 56.048 -0.067 0.000 1.251 28 H CB 1.363 31.088 29.762 -0.061 0.000 1.493 28 H HN 0.158 nan 8.280 nan 0.000 0.515 29 K N 1.696 122.152 120.400 0.092 0.000 2.228 29 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 29 K C -0.076 176.553 176.600 0.048 0.000 1.051 29 K CA 0.848 57.169 56.287 0.056 0.000 0.960 29 K CB 0.250 32.776 32.500 0.043 0.000 0.743 29 K HN 0.398 nan 8.250 nan 0.000 0.458 30 N N 0.779 119.512 118.700 0.056 0.000 2.918 30 N HA 0.158 4.897 4.740 -0.001 0.000 0.270 30 N C -0.577 174.939 175.510 0.010 0.000 1.536 30 N CA -0.417 52.649 53.050 0.025 0.000 0.877 30 N CB 1.722 40.220 38.487 0.019 0.000 1.190 30 N HN 0.097 nan 8.380 nan 0.000 0.492 31 G N 0.378 109.183 108.800 0.009 0.000 2.588 31 G HA2 0.321 4.280 3.960 -0.001 0.000 0.281 31 G HA3 0.321 4.280 3.960 -0.001 0.000 0.281 31 G C -0.604 174.281 174.900 -0.025 0.000 1.236 31 G CA -0.361 44.735 45.100 -0.007 0.000 0.969 31 G HN 0.207 nan 8.290 nan 0.000 0.504 32 K N -0.484 119.902 120.400 -0.024 0.000 2.426 32 K HA 0.397 4.717 4.320 -0.001 0.000 0.254 32 K C -0.211 176.244 176.600 -0.242 0.000 0.936 32 K CA -0.562 55.641 56.287 -0.140 0.000 0.801 32 K CB 1.317 33.750 32.500 -0.110 0.000 1.139 32 K HN 0.396 nan 8.250 nan 0.000 0.424 33 K N 2.567 122.755 120.400 -0.355 0.000 2.438 33 K HA 0.155 4.474 4.320 -0.001 0.000 0.206 33 K C -0.462 175.859 176.600 -0.465 0.000 1.081 33 K CA -0.336 55.779 56.287 -0.287 0.000 1.053 33 K CB 0.636 33.083 32.500 -0.089 0.000 0.908 33 K HN 0.232 nan 8.250 nan 0.000 0.556 34 L N 1.145 121.953 121.223 -0.692 0.000 2.313 34 L HA 0.532 4.871 4.340 -0.001 0.000 0.283 34 L C -1.568 174.894 176.870 -0.680 0.000 1.013 34 L CA -0.556 54.016 54.840 -0.447 0.000 0.816 34 L CB 0.572 42.520 42.059 -0.184 0.000 1.236 34 L HN -0.128 nan 8.230 nan 0.000 0.419 35 F N 2.604 122.601 119.950 0.078 0.000 2.556 35 F HA 0.471 4.997 4.527 -0.002 0.000 0.314 35 F C -0.008 175.752 175.800 -0.066 0.000 1.106 35 F CA -0.615 57.391 58.000 0.011 0.000 0.911 35 F CB 1.810 40.792 39.000 -0.029 0.000 1.190 35 F HN 0.483 nan 8.300 nan 0.000 0.448 36 Q N 2.846 122.563 119.800 -0.138 0.000 2.314 36 Q HA 0.417 4.756 4.340 -0.001 0.000 0.258 36 Q C -0.204 175.657 176.000 -0.231 0.000 0.954 36 Q CA 0.125 55.540 55.803 -0.647 0.000 0.890 36 Q CB 1.064 29.130 28.738 -1.120 0.000 1.210 36 Q HN 0.951 nan 8.270 nan 0.000 0.410 37 I N 1.741 122.207 120.570 -0.173 0.000 4.403 37 I HA 0.269 4.438 4.170 -0.001 0.000 0.331 37 I C -0.880 175.178 176.117 -0.098 0.000 1.327 37 I CA 0.179 61.423 61.300 -0.093 0.000 1.175 37 I CB 0.824 38.802 38.000 -0.036 0.000 1.165 37 I HN 0.729 nan 8.210 nan 0.000 0.413 38 D N -1.404 118.922 120.400 -0.122 0.000 2.728 38 D HA 0.047 4.686 4.640 -0.001 0.000 0.249 38 D C 0.911 177.132 176.300 -0.133 0.000 1.225 38 D CA 0.477 54.418 54.000 -0.098 0.000 0.748 38 D CB 1.161 41.934 40.800 -0.046 0.000 1.326 38 D HN 0.053 nan 8.370 nan 0.000 0.426 39 T N -0.432 114.012 114.554 -0.183 0.000 2.684 39 T HA -0.270 4.080 4.350 -0.001 0.000 0.267 39 T C 1.258 175.694 174.700 -0.439 0.000 1.032 39 T CA 1.561 63.441 62.100 -0.368 0.000 1.155 39 T CB -0.449 68.089 68.868 -0.550 0.000 0.857 39 T HN 0.444 nan 8.240 nan 0.000 0.457 40 Y N 1.686 122.027 120.300 0.068 0.000 2.736 40 Y HA 0.624 5.173 4.550 -0.001 0.000 0.293 40 Y C 0.649 176.621 175.900 0.119 0.000 1.062 40 Y CA -0.944 57.217 58.100 0.102 0.000 1.247 40 Y CB 0.378 38.886 38.460 0.079 0.000 1.200 40 Y HN 0.397 nan 8.280 nan 0.000 0.552 41 T N -1.369 113.312 114.554 0.212 0.000 2.957 41 T HA 0.731 5.080 4.350 -0.001 0.000 0.336 41 T C -0.517 174.289 174.700 0.177 0.000 1.462 41 T CA -0.225 61.994 62.100 0.198 0.000 1.073 41 T CB 1.216 70.159 68.868 0.125 0.000 1.319 41 T HN 0.334 nan 8.240 nan 0.000 0.485 42 G N 2.069 111.019 108.800 0.250 0.000 2.730 42 G HA2 0.780 4.740 3.960 -0.001 0.000 0.289 42 G HA3 0.780 4.740 3.960 -0.001 0.000 0.289 42 G C -1.513 173.499 174.900 0.187 0.000 1.341 42 G CA -0.832 44.431 45.100 0.271 0.000 0.932 42 G HN 0.912 nan 8.290 nan 0.000 0.481 43 M N 0.708 120.424 119.600 0.193 0.000 2.470 43 M HA 0.561 5.040 4.480 -0.001 0.000 0.285 43 M C -1.060 175.348 176.300 0.180 0.000 1.213 43 M CA -0.655 54.742 55.300 0.162 0.000 0.901 43 M CB 2.599 35.280 32.600 0.135 0.000 1.718 43 M HN 0.758 nan 8.290 nan 0.000 0.469 44 T N 1.939 116.573 114.554 0.134 0.000 2.812 44 T HA 0.647 4.996 4.350 -0.001 0.000 0.282 44 T C -0.682 174.090 174.700 0.120 0.000 0.990 44 T CA -0.638 61.524 62.100 0.105 0.000 0.960 44 T CB 0.950 69.851 68.868 0.054 0.000 0.948 44 T HN 0.613 nan 8.240 nan 0.000 0.438 45 I N 2.812 123.474 120.570 0.154 0.000 2.428 45 I HA 0.698 4.867 4.170 -0.001 0.000 0.296 45 I C 0.102 176.277 176.117 0.096 0.000 0.985 45 I CA -0.596 60.793 61.300 0.149 0.000 1.260 45 I CB 1.503 39.662 38.000 0.265 0.000 1.389 45 I HN 1.048 nan 8.210 nan 0.000 0.484 46 A N 4.201 127.067 122.820 0.076 0.000 2.532 46 A HA 0.781 5.100 4.320 -0.001 0.000 0.296 46 A C -0.321 177.296 177.584 0.056 0.000 1.058 46 A CA 0.264 52.337 52.037 0.062 0.000 0.729 46 A CB 1.235 20.268 19.000 0.056 0.000 1.285 46 A HN 1.089 nan 8.150 nan 0.000 0.396 47 G N -0.065 108.766 108.800 0.052 0.000 2.250 47 G HA2 0.441 4.400 3.960 -0.001 0.000 0.189 47 G HA3 0.441 4.400 3.960 -0.001 0.000 0.189 47 G C -1.089 173.837 174.900 0.044 0.000 1.298 47 G CA -0.136 44.993 45.100 0.047 0.000 1.246 47 G HN 2.128 nan 8.290 nan 0.000 0.513 48 L N 2.230 123.479 121.223 0.043 0.000 2.361 48 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 48 L C 2.050 178.941 176.870 0.035 0.000 1.113 48 L CA 0.681 55.542 54.840 0.036 0.000 0.849 48 L CB 0.952 43.030 42.059 0.032 0.000 1.155 48 L HN 1.343 nan 8.230 nan 0.000 0.452 49 V N 3.820 123.751 119.914 0.029 0.000 2.282 49 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 49 V C 2.135 178.233 176.094 0.006 0.000 1.057 49 V CA 1.941 64.254 62.300 0.023 0.000 1.032 49 V CB -2.246 29.586 31.823 0.016 0.000 0.645 49 V HN 0.889 nan 8.190 nan 0.000 0.447 50 G N 0.657 109.460 108.800 0.004 0.000 2.628 50 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 50 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 50 G C 1.202 176.103 174.900 0.001 0.000 1.240 50 G CA 1.364 46.460 45.100 -0.006 0.000 0.792 50 G HN 0.550 nan 8.290 nan 0.000 0.593 51 D N 0.974 121.401 120.400 0.045 0.000 2.123 51 D HA -0.059 4.580 4.640 -0.001 0.000 0.196 51 D C 2.800 179.132 176.300 0.054 0.000 0.992 51 D CA 1.338 55.423 54.000 0.142 0.000 0.833 51 D CB -0.615 40.313 40.800 0.213 0.000 0.954 51 D HN 0.329 nan 8.370 nan 0.000 0.455 52 A N 0.893 123.721 122.820 0.013 0.000 1.835 52 A HA -0.266 4.053 4.320 -0.001 0.000 0.215 52 A C 2.181 179.692 177.584 -0.122 0.000 1.199 52 A CA 1.842 53.859 52.037 -0.034 0.000 0.615 52 A CB -0.883 18.131 19.000 0.022 0.000 0.838 52 A HN 0.194 nan 8.150 nan 0.000 0.444 53 Q N -0.882 118.847 119.800 -0.119 0.000 2.062 53 Q HA -0.193 4.146 4.340 -0.001 0.000 0.209 53 Q C 2.180 178.023 176.000 -0.262 0.000 0.996 53 Q CA 2.073 57.754 55.803 -0.204 0.000 0.859 53 Q CB -0.599 28.056 28.738 -0.139 0.000 0.920 53 Q HN 0.559 nan 8.270 nan 0.000 0.415 54 V N 0.371 120.136 119.914 -0.248 0.000 2.392 54 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 54 V C 1.976 177.711 176.094 -0.599 0.000 1.059 54 V CA 1.515 63.566 62.300 -0.416 0.000 1.051 54 V CB -0.318 31.277 31.823 -0.380 0.000 0.658 54 V HN 0.332 nan 8.190 nan 0.000 0.455 55 L N -0.233 120.725 121.223 -0.442 0.000 2.046 55 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 55 L C 2.607 179.307 176.870 -0.283 0.000 1.077 55 L CA 2.266 56.854 54.840 -0.421 0.000 0.747 55 L CB -0.941 40.894 42.059 -0.374 0.000 0.896 55 L HN 0.286 nan 8.230 nan 0.000 0.432 56 V N -0.357 119.383 119.914 -0.291 0.000 2.343 56 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 56 V C 2.748 178.702 176.094 -0.233 0.000 1.051 56 V CA 1.750 63.871 62.300 -0.298 0.000 1.036 56 V CB -0.238 31.251 31.823 -0.558 0.000 0.654 56 V HN 0.499 nan 8.190 nan 0.000 0.451 57 R N -1.457 118.904 120.500 -0.231 0.000 2.073 57 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 57 R C 2.302 178.633 176.300 0.052 0.000 1.134 57 R CA 1.990 58.024 56.100 -0.109 0.000 0.952 57 R CB -0.627 29.616 30.300 -0.096 0.000 0.850 57 R HN 0.493 nan 8.270 nan 0.000 0.433 58 Y N 0.663 120.892 120.300 -0.118 0.000 2.097 58 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 58 Y C 2.390 178.229 175.900 -0.101 0.000 1.152 58 Y CA 1.059 59.099 58.100 -0.099 0.000 1.136 58 Y CB -0.801 37.592 38.460 -0.110 0.000 0.975 58 Y HN -0.013 nan 8.280 nan 0.000 0.498 59 M N 0.290 119.923 119.600 0.055 0.000 2.082 59 M HA -0.225 4.254 4.480 -0.001 0.000 0.258 59 M C 2.215 178.493 176.300 -0.037 0.000 1.069 59 M CA 1.713 56.999 55.300 -0.024 0.000 1.102 59 M CB -0.656 31.906 32.600 -0.064 0.000 1.336 59 M HN 0.105 nan 8.290 nan 0.000 0.404 60 K N -1.004 119.366 120.400 -0.049 0.000 2.020 60 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 60 K C 1.828 178.407 176.600 -0.034 0.000 1.050 60 K CA 1.867 58.120 56.287 -0.056 0.000 0.929 60 K CB -0.312 32.142 32.500 -0.077 0.000 0.714 60 K HN 0.395 nan 8.250 nan 0.000 0.443 61 A N 0.875 123.687 122.820 -0.014 0.000 1.855 61 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 61 A C 1.987 179.568 177.584 -0.006 0.000 1.191 61 A CA 1.910 53.943 52.037 -0.008 0.000 0.613 61 A CB -0.718 18.282 19.000 0.001 0.000 0.829 61 A HN 0.475 nan 8.150 nan 0.000 0.442 62 E N -0.426 119.769 120.200 -0.010 0.000 2.187 62 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 62 E C 1.624 178.235 176.600 0.018 0.000 1.004 62 E CA 1.350 57.747 56.400 -0.006 0.000 0.813 62 E CB -0.316 29.368 29.700 -0.025 0.000 0.736 62 E HN 0.388 nan 8.360 nan 0.000 0.468 63 L N 0.631 121.847 121.223 -0.012 0.000 2.044 63 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 63 L C 2.402 179.299 176.870 0.045 0.000 1.075 63 L CA 2.033 56.862 54.840 -0.018 0.000 0.747 63 L CB -0.897 41.123 42.059 -0.064 0.000 0.903 63 L HN 0.265 nan 8.230 nan 0.000 0.435 64 E N -0.576 119.637 120.200 0.021 0.000 2.085 64 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 64 E C 2.251 178.880 176.600 0.048 0.000 0.994 64 E CA 1.242 57.656 56.400 0.025 0.000 0.801 64 E CB -0.111 29.588 29.700 -0.001 0.000 0.743 64 E HN 0.273 nan 8.360 nan 0.000 0.453 65 L N 0.236 121.487 121.223 0.048 0.000 2.017 65 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 65 L C 2.260 179.174 176.870 0.074 0.000 1.073 65 L CA 1.893 56.758 54.840 0.041 0.000 0.745 65 L CB -0.825 41.248 42.059 0.025 0.000 0.894 65 L HN 0.273 nan 8.230 nan 0.000 0.432 66 Y N 0.422 120.706 120.300 -0.026 0.000 2.128 66 Y HA -0.322 4.227 4.550 -0.001 0.000 0.284 66 Y C 2.903 178.795 175.900 -0.014 0.000 1.154 66 Y CA 2.328 60.416 58.100 -0.021 0.000 1.149 66 Y CB -0.337 38.109 38.460 -0.023 0.000 0.976 66 Y HN 0.223 nan 8.280 nan 0.000 0.505 67 R N -0.300 120.375 120.500 0.292 0.000 2.097 67 R HA -0.223 4.116 4.340 -0.001 0.000 0.236 67 R C 2.026 178.359 176.300 0.054 0.000 1.135 67 R CA 2.246 58.456 56.100 0.183 0.000 0.934 67 R CB -0.600 29.769 30.300 0.116 0.000 0.846 67 R HN 0.379 nan 8.270 nan 0.000 0.431 68 L N 1.182 122.421 121.223 0.027 0.000 2.012 68 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 68 L C 2.506 179.353 176.870 -0.037 0.000 1.073 68 L CA 1.853 56.690 54.840 -0.005 0.000 0.748 68 L CB -0.860 41.196 42.059 -0.004 0.000 0.891 68 L HN 0.321 nan 8.230 nan 0.000 0.431 69 Q N -1.312 118.446 119.800 -0.070 0.000 2.172 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 69 Q C 2.085 177.995 176.000 -0.151 0.000 0.964 69 Q CA 1.018 56.757 55.803 -0.107 0.000 0.855 69 Q CB -0.039 28.621 28.738 -0.129 0.000 0.918 69 Q HN 0.387 nan 8.270 nan 0.000 0.444 70 R N -0.464 119.908 120.500 -0.213 0.000 2.334 70 R HA 0.132 4.472 4.340 -0.001 0.000 0.212 70 R C 0.305 176.553 176.300 -0.086 0.000 0.897 70 R CA -0.070 55.898 56.100 -0.221 0.000 1.056 70 R CB 0.490 30.506 30.300 -0.473 0.000 1.046 70 R HN -0.037 nan 8.270 nan 0.000 0.513 71 R N -0.938 119.537 120.500 -0.042 0.000 4.016 71 R HA -0.152 4.187 4.340 -0.001 0.000 0.385 71 R C -1.028 175.294 176.300 0.037 0.000 1.158 71 R CA 1.185 57.285 56.100 0.000 0.000 1.117 71 R CB -1.741 28.555 30.300 -0.007 0.000 1.635 71 R HN 0.134 nan 8.270 nan 0.000 0.560 72 V N -0.008 119.946 119.914 0.066 0.000 3.049 72 V HA 0.513 4.632 4.120 -0.001 0.000 0.309 72 V C -0.692 175.519 176.094 0.195 0.000 1.148 72 V CA -0.898 61.471 62.300 0.115 0.000 0.990 72 V CB 2.209 34.094 31.823 0.103 0.000 1.039 72 V HN 0.354 nan 8.190 nan 0.000 0.430 73 N N 3.890 122.696 118.700 0.178 0.000 2.492 73 N HA 0.313 5.052 4.740 -0.001 0.000 0.260 73 N C -0.062 175.534 175.510 0.144 0.000 1.215 73 N CA 0.040 53.192 53.050 0.170 0.000 0.923 73 N CB 0.650 39.242 38.487 0.176 0.000 1.092 73 N HN 0.791 nan 8.380 nan 0.000 0.448 74 M N 2.556 122.141 119.600 -0.026 0.000 2.239 74 M HA 0.188 4.668 4.480 -0.001 0.000 0.348 74 M C -2.244 173.980 176.300 -0.127 0.000 1.239 74 M CA -1.084 54.027 55.300 -0.314 0.000 1.114 74 M CB 0.573 32.710 32.600 -0.772 0.000 1.641 74 M HN 0.335 nan 8.290 nan 0.000 0.453 75 P HA 0.053 nan 4.420 nan 0.000 0.272 75 P C 0.597 177.840 177.300 -0.095 0.000 1.223 75 P CA -0.514 62.564 63.100 -0.038 0.000 0.784 75 P CB 0.483 32.168 31.700 -0.026 0.000 0.923 76 I N 1.279 121.825 120.570 -0.040 0.000 2.179 76 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 76 I C 1.997 177.898 176.117 -0.360 0.000 1.088 76 I CA 1.807 63.052 61.300 -0.092 0.000 1.357 76 I CB -1.265 36.813 38.000 0.131 0.000 1.051 76 I HN 0.589 nan 8.210 nan 0.000 0.409 77 E N 0.832 120.816 120.200 -0.359 0.000 2.204 77 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 77 E C 2.249 178.612 176.600 -0.394 0.000 0.990 77 E CA 1.149 57.246 56.400 -0.505 0.000 0.821 77 E CB 0.148 29.752 29.700 -0.161 0.000 0.750 77 E HN 0.461 nan 8.360 nan 0.000 0.477 78 A N 0.576 123.238 122.820 -0.264 0.000 1.855 78 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 78 A C 2.381 179.808 177.584 -0.262 0.000 1.191 78 A CA 1.294 53.201 52.037 -0.218 0.000 0.613 78 A CB -0.990 17.898 19.000 -0.187 0.000 0.829 78 A HN 0.274 nan 8.150 nan 0.000 0.442 79 V N 0.098 119.839 119.914 -0.288 0.000 2.324 79 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 79 V C 2.774 178.705 176.094 -0.273 0.000 1.060 79 V CA 2.601 64.746 62.300 -0.259 0.000 1.042 79 V CB -0.900 30.796 31.823 -0.212 0.000 0.650 79 V HN 0.618 nan 8.190 nan 0.000 0.450 80 A N -1.020 121.549 122.820 -0.419 0.000 1.902 80 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 80 A C 2.341 179.748 177.584 -0.295 0.000 1.181 80 A CA 2.650 54.410 52.037 -0.461 0.000 0.623 80 A CB -1.135 17.264 19.000 -1.003 0.000 0.818 80 A HN 0.577 nan 8.150 nan 0.000 0.443 81 T N 0.117 114.508 114.554 -0.272 0.000 2.777 81 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 81 T C 1.838 176.467 174.700 -0.118 0.000 1.040 81 T CA 1.334 63.340 62.100 -0.158 0.000 1.141 81 T CB -0.421 68.372 68.868 -0.125 0.000 0.868 81 T HN 0.337 nan 8.240 nan 0.000 0.444 82 L N 1.415 122.560 121.223 -0.130 0.000 1.956 82 L HA -0.091 4.249 4.340 -0.001 0.000 0.216 82 L C 2.186 179.003 176.870 -0.088 0.000 1.073 82 L CA 1.715 56.497 54.840 -0.098 0.000 0.762 82 L CB -1.182 40.809 42.059 -0.114 0.000 0.889 82 L HN 0.113 nan 8.230 nan 0.000 0.433 83 L N -0.366 120.793 121.223 -0.108 0.000 1.990 83 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 83 L C 2.910 179.735 176.870 -0.075 0.000 1.072 83 L CA 2.224 57.006 54.840 -0.096 0.000 0.755 83 L CB -1.521 40.474 42.059 -0.107 0.000 0.889 83 L HN 0.667 nan 8.230 nan 0.000 0.432 84 S N -0.713 114.941 115.700 -0.076 0.000 2.365 84 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 84 S C 1.842 176.420 174.600 -0.037 0.000 1.039 84 S CA 2.056 60.225 58.200 -0.051 0.000 1.033 84 S CB -0.384 62.785 63.200 -0.052 0.000 0.887 84 S HN 0.647 nan 8.310 nan 0.000 0.447 85 N N 0.310 118.986 118.700 -0.040 0.000 2.043 85 N HA -0.041 4.698 4.740 -0.001 0.000 0.193 85 N C 1.995 177.499 175.510 -0.011 0.000 1.037 85 N CA 1.980 55.015 53.050 -0.025 0.000 0.851 85 N CB -0.258 38.214 38.487 -0.026 0.000 1.027 85 N HN 0.407 nan 8.380 nan 0.000 0.422 86 M N -0.101 119.491 119.600 -0.014 0.000 2.082 86 M HA -0.204 4.275 4.480 -0.001 0.000 0.258 86 M C 1.616 177.947 176.300 0.052 0.000 1.071 86 M CA 1.415 56.722 55.300 0.012 0.000 1.103 86 M CB -0.332 32.256 32.600 -0.021 0.000 1.307 86 M HN 0.139 nan 8.290 nan 0.000 0.409 87 L N 0.428 121.667 121.223 0.027 0.000 2.017 87 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 87 L C 2.278 179.176 176.870 0.047 0.000 1.073 87 L CA 1.770 56.654 54.840 0.073 0.000 0.745 87 L CB -1.319 40.758 42.059 0.030 0.000 0.894 87 L HN 0.457 nan 8.230 nan 0.000 0.432 88 N N -0.289 118.413 118.700 0.003 0.000 2.188 88 N HA -0.238 4.501 4.740 -0.001 0.000 0.184 88 N C 1.877 177.364 175.510 -0.039 0.000 1.018 88 N CA 0.996 54.026 53.050 -0.034 0.000 0.858 88 N CB 0.059 38.522 38.487 -0.039 0.000 0.989 88 N HN 0.499 nan 8.380 nan 0.000 0.426 89 Q N 0.122 119.920 119.800 -0.004 0.000 2.368 89 Q HA -0.074 4.266 4.340 -0.001 0.000 0.210 89 Q C 0.900 176.910 176.000 0.016 0.000 0.982 89 Q CA 0.819 56.626 55.803 0.007 0.000 0.884 89 Q CB 0.227 28.980 28.738 0.026 0.000 0.933 89 Q HN 0.153 nan 8.270 nan 0.000 0.460 90 V N 0.740 120.670 119.914 0.026 0.000 2.909 90 V HA 0.063 4.183 4.120 -0.001 0.000 0.362 90 V C 0.955 177.039 176.094 -0.016 0.000 1.356 90 V CA -0.058 62.258 62.300 0.028 0.000 1.195 90 V CB 0.132 31.997 31.823 0.071 0.000 1.256 90 V HN 0.367 nan 8.190 nan 0.000 0.567 91 K N -0.721 119.615 120.400 -0.107 0.000 2.160 91 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 91 K C 1.269 177.766 176.600 -0.172 0.000 1.047 91 K CA 2.170 58.341 56.287 -0.193 0.000 0.930 91 K CB -0.459 31.822 32.500 -0.366 0.000 0.720 91 K HN 0.505 nan 8.250 nan 0.000 0.450 92 Y N 0.489 120.790 120.300 0.003 0.000 2.583 92 Y HA 0.213 4.764 4.550 0.000 0.000 0.293 92 Y C 0.881 176.768 175.900 -0.020 0.000 1.157 92 Y CA 0.364 58.460 58.100 -0.006 0.000 1.315 92 Y CB 0.236 38.694 38.460 -0.005 0.000 1.021 92 Y HN 0.033 nan 8.280 nan 0.000 0.536 93 M N 0.957 120.605 119.600 0.080 0.000 4.568 93 M HA 0.196 4.675 4.480 -0.001 0.000 0.533 93 M C -2.735 173.520 176.300 -0.076 0.000 2.143 93 M CA -1.171 54.131 55.300 0.002 0.000 0.483 93 M CB 1.367 33.961 32.600 -0.011 0.000 1.438 93 M HN -0.202 nan 8.290 nan 0.000 0.591 94 P HA -0.038 nan 4.420 nan 0.000 0.269 94 P C -1.215 176.030 177.300 -0.093 0.000 1.217 94 P CA 0.367 63.447 63.100 -0.033 0.000 0.783 94 P CB 0.515 32.223 31.700 0.015 0.000 0.898 95 Y N 1.014 121.312 120.300 -0.004 0.000 2.539 95 Y HA 0.199 4.749 4.550 0.000 0.000 0.352 95 Y C 1.428 177.323 175.900 -0.007 0.000 1.004 95 Y CA -0.002 58.092 58.100 -0.011 0.000 1.278 95 Y CB -0.006 38.443 38.460 -0.019 0.000 1.136 95 Y HN 0.177 nan 8.280 nan 0.000 0.528 96 M N 4.761 124.414 119.600 0.087 0.000 2.922 96 M HA 0.192 4.672 4.480 -0.001 0.000 0.294 96 M C -0.649 175.698 176.300 0.078 0.000 1.556 96 M CA 0.607 55.946 55.300 0.066 0.000 1.568 96 M CB -0.338 32.282 32.600 0.035 0.000 1.462 96 M HN 0.456 nan 8.290 nan 0.000 0.489 97 V N 2.499 122.463 119.914 0.083 0.000 3.232 97 V HA 0.502 4.621 4.120 -0.001 0.000 0.303 97 V C -1.686 174.440 176.094 0.052 0.000 1.311 97 V CA -0.567 61.773 62.300 0.066 0.000 1.061 97 V CB 2.913 34.776 31.823 0.068 0.000 1.085 97 V HN 0.679 nan 8.190 nan 0.000 0.447 98 Q N 2.346 122.174 119.800 0.047 0.000 2.295 98 Q HA 0.609 4.948 4.340 -0.001 0.000 0.259 98 Q C -2.130 173.898 176.000 0.047 0.000 0.966 98 Q CA -0.422 55.407 55.803 0.044 0.000 0.763 98 Q CB 1.787 30.552 28.738 0.045 0.000 1.283 98 Q HN 0.703 nan 8.270 nan 0.000 0.445 99 L N 3.211 124.459 121.223 0.041 0.000 2.331 99 L HA 0.626 4.965 4.340 -0.001 0.000 0.275 99 L C -0.915 175.991 176.870 0.060 0.000 1.022 99 L CA -1.073 53.795 54.840 0.046 0.000 0.812 99 L CB 1.549 43.620 42.059 0.021 0.000 1.257 99 L HN 0.476 nan 8.230 nan 0.000 0.435 100 L N 2.981 124.247 121.223 0.072 0.000 2.372 100 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 100 L C -0.910 176.020 176.870 0.101 0.000 0.988 100 L CA -0.271 54.622 54.840 0.087 0.000 0.833 100 L CB 1.865 43.967 42.059 0.072 0.000 1.236 100 L HN 0.318 nan 8.230 nan 0.000 0.410 101 V N 5.179 125.168 119.914 0.126 0.000 2.378 101 V HA 0.915 5.034 4.120 -0.001 0.000 0.288 101 V C 0.078 176.287 176.094 0.191 0.000 1.016 101 V CA 0.094 62.469 62.300 0.125 0.000 0.840 101 V CB 1.254 33.111 31.823 0.056 0.000 0.994 101 V HN 0.788 nan 8.190 nan 0.000 0.431 102 G N 3.772 112.675 108.800 0.172 0.000 2.454 102 G HA2 0.889 4.848 3.960 -0.001 0.000 0.329 102 G HA3 0.889 4.848 3.960 -0.001 0.000 0.329 102 G C -0.202 174.816 174.900 0.198 0.000 1.177 102 G CA -0.251 44.963 45.100 0.190 0.000 0.951 102 G HN 1.504 nan 8.290 nan 0.000 0.485 103 G N -1.071 107.857 108.800 0.212 0.000 2.322 103 G HA2 0.482 4.441 3.960 -0.001 0.000 0.295 103 G HA3 0.482 4.441 3.960 -0.001 0.000 0.295 103 G C -1.897 173.123 174.900 0.200 0.000 1.369 103 G CA -0.486 44.741 45.100 0.212 0.000 0.821 103 G HN 1.185 nan 8.290 nan 0.000 0.536 104 I N 1.286 121.965 120.570 0.182 0.000 2.534 104 I HA 0.437 4.606 4.170 -0.001 0.000 0.286 104 I C -0.510 175.643 176.117 0.061 0.000 1.094 104 I CA -0.872 60.488 61.300 0.100 0.000 1.055 104 I CB 1.681 39.691 38.000 0.017 0.000 1.225 104 I HN 0.788 nan 8.210 nan 0.000 0.435 105 D N 3.676 124.135 120.400 0.099 0.000 3.016 105 D HA 0.050 4.689 4.640 -0.001 0.000 0.237 105 D C 1.286 177.589 176.300 0.004 0.000 1.275 105 D CA 0.635 54.671 54.000 0.060 0.000 1.231 105 D CB -0.247 40.630 40.800 0.129 0.000 0.924 105 D HN 0.334 nan 8.370 nan 0.000 0.200 106 T N -1.350 113.236 114.554 0.054 0.000 2.915 106 T HA 0.322 4.672 4.350 -0.001 0.000 0.269 106 T C 0.446 175.138 174.700 -0.013 0.000 1.071 106 T CA 0.999 63.114 62.100 0.024 0.000 1.132 106 T CB -0.493 68.412 68.868 0.061 0.000 0.878 106 T HN 0.579 nan 8.240 nan 0.000 0.479 107 A N 0.290 123.085 122.820 -0.041 0.000 2.581 107 A HA 0.729 5.048 4.320 -0.001 0.000 0.290 107 A C -3.094 174.293 177.584 -0.329 0.000 1.119 107 A CA -1.535 50.401 52.037 -0.170 0.000 0.670 107 A CB 0.768 19.653 19.000 -0.191 0.000 1.280 107 A HN 0.097 nan 8.150 nan 0.000 0.425 108 P HA 0.551 nan 4.420 nan 0.000 0.277 108 P C -0.959 176.044 177.300 -0.496 0.000 1.240 108 P CA 0.247 63.191 63.100 -0.260 0.000 0.798 108 P CB 0.555 32.180 31.700 -0.125 0.000 0.979 109 H N -0.761 118.347 119.070 0.063 0.000 2.990 109 H HA 0.662 5.217 4.556 -0.001 0.000 0.343 109 H C -1.376 173.988 175.328 0.059 0.000 1.270 109 H CA -0.736 55.340 56.048 0.047 0.000 1.118 109 H CB 2.029 31.929 29.762 0.230 0.000 1.861 109 H HN 0.200 nan 8.280 nan 0.000 0.544 110 V N 2.276 122.248 119.914 0.096 0.000 2.775 110 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 110 V C -2.015 174.055 176.094 -0.041 0.000 1.226 110 V CA -0.511 61.853 62.300 0.106 0.000 0.934 110 V CB 0.930 32.767 31.823 0.024 0.000 1.056 110 V HN 0.500 nan 8.190 nan 0.000 0.436 111 F N 3.847 123.816 119.950 0.031 0.000 2.522 111 F HA 0.752 5.278 4.527 -0.002 0.000 0.324 111 F C 0.528 176.332 175.800 0.007 0.000 1.077 111 F CA -0.570 57.435 58.000 0.009 0.000 0.944 111 F CB 2.336 41.331 39.000 -0.008 0.000 1.175 111 F HN 0.495 nan 8.300 nan 0.000 0.468 112 S N 3.741 119.551 115.700 0.185 0.000 2.442 112 S HA 0.769 5.238 4.470 -0.001 0.000 0.297 112 S C -0.996 173.667 174.600 0.106 0.000 1.131 112 S CA -0.560 57.706 58.200 0.111 0.000 1.092 112 S CB 0.026 63.265 63.200 0.065 0.000 0.998 112 S HN 0.403 nan 8.310 nan 0.000 0.478 113 I N 4.445 125.060 120.570 0.075 0.000 2.498 113 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 113 I C -0.493 175.644 176.117 0.033 0.000 1.032 113 I CA -0.914 60.414 61.300 0.046 0.000 1.073 113 I CB 1.559 39.572 38.000 0.022 0.000 1.251 113 I HN 0.705 nan 8.210 nan 0.000 0.426 114 D N 3.797 124.212 120.400 0.025 0.000 2.384 114 D HA 0.532 5.171 4.640 -0.001 0.000 0.250 114 D C 0.966 177.279 176.300 0.022 0.000 1.029 114 D CA -0.706 53.307 54.000 0.022 0.000 0.990 114 D CB 1.315 42.124 40.800 0.015 0.000 1.175 114 D HN 0.507 nan 8.370 nan 0.000 0.532 115 A N 0.105 122.942 122.820 0.029 0.000 2.186 115 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 115 A C 1.758 179.356 177.584 0.025 0.000 1.159 115 A CA 1.562 53.625 52.037 0.042 0.000 0.680 115 A CB -1.016 18.012 19.000 0.046 0.000 0.787 115 A HN 0.680 nan 8.150 nan 0.000 0.467 116 A N -2.086 120.735 122.820 0.001 0.000 2.430 116 A HA 0.474 4.794 4.320 -0.001 0.000 0.243 116 A C 1.512 179.081 177.584 -0.025 0.000 1.254 116 A CA 0.896 52.916 52.037 -0.027 0.000 0.914 116 A CB -0.629 18.345 19.000 -0.043 0.000 0.998 116 A HN 1.814 nan 8.150 nan 0.000 0.515 117 G N -0.865 107.930 108.800 -0.008 0.000 2.160 117 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.244 117 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.244 117 G C 0.564 175.458 174.900 -0.010 0.000 1.022 117 G CA 0.124 45.217 45.100 -0.012 0.000 0.741 117 G HN 1.382 nan 8.290 nan 0.000 0.508 118 G N -0.409 108.390 108.800 -0.002 0.000 2.339 118 G HA2 0.596 4.555 3.960 -0.001 0.000 0.287 118 G HA3 0.596 4.555 3.960 -0.001 0.000 0.287 118 G C -0.004 174.910 174.900 0.023 0.000 1.163 118 G CA 0.763 45.867 45.100 0.006 0.000 0.872 118 G HN 1.197 nan 8.290 nan 0.000 0.464 119 S N 0.995 116.718 115.700 0.038 0.000 2.532 119 S HA 0.656 5.126 4.470 -0.001 0.000 0.299 119 S C -0.961 173.715 174.600 0.126 0.000 1.105 119 S CA -0.692 57.558 58.200 0.084 0.000 1.018 119 S CB 1.674 64.907 63.200 0.056 0.000 1.021 119 S HN 1.197 nan 8.310 nan 0.000 0.483 120 V N 4.567 124.575 119.914 0.156 0.000 2.777 120 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 120 V C -0.954 175.147 176.094 0.012 0.000 1.112 120 V CA -0.570 61.783 62.300 0.089 0.000 0.917 120 V CB 1.851 33.687 31.823 0.022 0.000 1.018 120 V HN 1.003 nan 8.190 nan 0.000 0.426 121 E N 4.109 124.197 120.200 -0.186 0.000 2.231 121 E HA 0.505 4.854 4.350 -0.001 0.000 0.277 121 E C -1.320 175.106 176.600 -0.290 0.000 0.999 121 E CA -0.407 55.667 56.400 -0.543 0.000 0.827 121 E CB 1.678 30.756 29.700 -1.036 0.000 1.101 121 E HN 0.840 nan 8.360 nan 0.000 0.393 122 D N 1.780 122.024 120.400 -0.260 0.000 2.636 122 D HA 0.187 4.826 4.640 -0.001 0.000 0.275 122 D C 0.840 177.041 176.300 -0.166 0.000 1.130 122 D CA -0.593 53.289 54.000 -0.195 0.000 1.031 122 D CB 1.144 41.814 40.800 -0.217 0.000 1.451 122 D HN 0.408 nan 8.370 nan 0.000 0.505 123 I N -1.034 119.456 120.570 -0.132 0.000 3.226 123 I HA 0.207 4.377 4.170 -0.001 0.000 0.277 123 I C -0.302 175.808 176.117 -0.011 0.000 1.243 123 I CA 0.588 61.876 61.300 -0.020 0.000 1.459 123 I CB -1.101 36.973 38.000 0.123 0.000 1.093 123 I HN 0.403 nan 8.210 nan 0.000 0.453 124 Y N -0.710 119.455 120.300 -0.226 0.000 2.687 124 Y HA 0.779 5.328 4.550 -0.001 0.000 0.338 124 Y C -1.368 174.407 175.900 -0.207 0.000 1.189 124 Y CA -1.208 56.720 58.100 -0.287 0.000 1.097 124 Y CB 0.184 38.329 38.460 -0.526 0.000 1.342 124 Y HN 0.248 nan 8.280 nan 0.000 0.461 125 A N 1.273 123.977 122.820 -0.195 0.000 2.597 125 A HA 0.761 5.080 4.320 -0.001 0.000 0.292 125 A C -1.567 175.868 177.584 -0.248 0.000 1.057 125 A CA -0.137 51.747 52.037 -0.255 0.000 0.674 125 A CB 1.261 20.228 19.000 -0.056 0.000 1.278 125 A HN 1.499 nan 8.150 nan 0.000 0.416 126 S N -0.489 115.003 115.700 -0.347 0.000 2.638 126 S HA 0.917 5.386 4.470 -0.001 0.000 0.302 126 S C -0.595 174.056 174.600 0.085 0.000 1.096 126 S CA -0.056 58.051 58.200 -0.155 0.000 0.953 126 S CB 1.983 65.019 63.200 -0.274 0.000 1.107 126 S HN 1.266 nan 8.310 nan 0.000 0.503 127 T N 1.254 115.847 114.554 0.065 0.000 2.933 127 T HA 0.757 5.107 4.350 -0.001 0.000 0.305 127 T C -0.299 174.444 174.700 0.071 0.000 1.092 127 T CA 0.649 62.799 62.100 0.083 0.000 1.008 127 T CB 1.037 69.944 68.868 0.065 0.000 1.102 127 T HN 1.670 nan 8.240 nan 0.000 0.469 128 G N 1.392 110.234 108.800 0.070 0.000 2.541 128 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.686 128 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.686 128 G C 0.850 175.790 174.900 0.066 0.000 1.286 128 G CA 0.386 45.524 45.100 0.063 0.000 0.894 128 G HN 1.005 nan 8.290 nan 0.000 0.575 129 S N -0.895 114.845 115.700 0.066 0.000 2.381 129 S HA -0.093 4.377 4.470 -0.001 0.000 0.230 129 S C 2.357 177.016 174.600 0.099 0.000 1.052 129 S CA 2.832 61.077 58.200 0.074 0.000 1.068 129 S CB -0.693 62.555 63.200 0.081 0.000 0.918 129 S HN 2.206 nan 8.310 nan 0.000 0.448 130 G N -0.305 108.580 108.800 0.141 0.000 3.233 130 G HA2 0.233 4.192 3.960 -0.001 0.000 0.227 130 G HA3 0.233 4.192 3.960 -0.001 0.000 0.227 130 G C 1.236 176.234 174.900 0.163 0.000 1.175 130 G CA 0.482 45.727 45.100 0.243 0.000 0.781 130 G HN 0.499 nan 8.290 nan 0.000 0.542 131 S N 1.710 117.467 115.700 0.096 0.000 2.368 131 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 131 S C 0.293 174.990 174.600 0.162 0.000 1.044 131 S CA 1.756 60.044 58.200 0.146 0.000 1.062 131 S CB -0.564 62.746 63.200 0.183 0.000 0.931 131 S HN 0.322 nan 8.310 nan 0.000 0.440 132 P HA -0.135 nan 4.420 nan 0.000 0.215 132 P C 1.036 178.282 177.300 -0.090 0.000 1.163 132 P CA 1.254 64.257 63.100 -0.162 0.000 0.894 132 P CB -0.178 31.223 31.700 -0.498 0.000 0.791 133 F N -0.681 119.330 119.950 0.103 0.000 2.065 133 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 133 F C 2.504 178.351 175.800 0.079 0.000 1.112 133 F CA 1.422 59.468 58.000 0.076 0.000 1.212 133 F CB -1.868 37.162 39.000 0.050 0.000 0.975 133 F HN -0.175 nan 8.300 nan 0.000 0.476 134 V N -0.687 119.368 119.914 0.235 0.000 2.295 134 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 134 V C 2.173 178.323 176.094 0.094 0.000 1.049 134 V CA 1.760 64.128 62.300 0.112 0.000 1.024 134 V CB -0.821 31.020 31.823 0.030 0.000 0.648 134 V HN 0.336 nan 8.190 nan 0.000 0.447 135 Y N 1.929 122.281 120.300 0.086 0.000 2.298 135 Y HA -0.062 4.488 4.550 -0.001 0.000 0.287 135 Y C 2.505 178.464 175.900 0.097 0.000 1.164 135 Y CA 1.816 59.978 58.100 0.103 0.000 1.229 135 Y CB -1.016 37.470 38.460 0.043 0.000 0.977 135 Y HN 0.397 nan 8.280 nan 0.000 0.538 136 G N -0.587 108.348 108.800 0.225 0.000 2.484 136 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.215 136 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.215 136 G C 1.874 176.853 174.900 0.132 0.000 1.219 136 G CA 1.630 46.829 45.100 0.165 0.000 0.791 136 G HN 0.394 nan 8.290 nan 0.000 0.550 137 V N -0.251 119.729 119.914 0.111 0.000 2.490 137 V HA -0.059 4.061 4.120 -0.001 0.000 0.250 137 V C 2.626 178.741 176.094 0.034 0.000 1.061 137 V CA 1.826 64.165 62.300 0.065 0.000 1.064 137 V CB -0.366 31.486 31.823 0.048 0.000 0.670 137 V HN 0.152 nan 8.190 nan 0.000 0.461 138 L N 0.576 121.809 121.223 0.016 0.000 2.056 138 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 138 L C 2.631 179.487 176.870 -0.022 0.000 1.078 138 L CA 2.331 57.115 54.840 -0.092 0.000 0.749 138 L CB -1.116 40.814 42.059 -0.216 0.000 0.901 138 L HN 0.523 nan 8.230 nan 0.000 0.433 139 E N -1.193 119.086 120.200 0.131 0.000 2.160 139 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 139 E C 2.440 179.107 176.600 0.111 0.000 0.991 139 E CA 1.502 58.016 56.400 0.190 0.000 0.810 139 E CB -0.194 29.631 29.700 0.209 0.000 0.742 139 E HN 0.371 nan 8.360 nan 0.000 0.466 140 S N -1.092 114.654 115.700 0.077 0.000 2.406 140 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 140 S C 1.401 176.016 174.600 0.025 0.000 1.030 140 S CA 1.019 59.250 58.200 0.050 0.000 0.958 140 S CB 0.011 63.239 63.200 0.047 0.000 0.811 140 S HN 0.342 nan 8.310 nan 0.000 0.489 141 Q N -0.792 119.016 119.800 0.014 0.000 2.127 141 Q HA 0.278 4.617 4.340 -0.001 0.000 0.222 141 Q C -0.880 175.102 176.000 -0.029 0.000 0.794 141 Q CA -0.369 55.427 55.803 -0.011 0.000 1.010 141 Q CB 0.793 29.523 28.738 -0.013 0.000 1.170 141 Q HN 0.669 nan 8.270 nan 0.000 0.479 142 Y N 0.966 121.168 120.300 -0.164 0.000 2.309 142 Y HA 0.455 5.005 4.550 -0.001 0.000 0.327 142 Y C -0.503 175.309 175.900 -0.146 0.000 1.172 142 Y CA -0.134 57.831 58.100 -0.224 0.000 1.280 142 Y CB 1.329 39.502 38.460 -0.478 0.000 1.234 142 Y HN -0.150 nan 8.280 nan 0.000 0.512 143 S N 3.563 118.575 115.700 -1.148 0.000 2.575 143 S HA 0.267 4.736 4.470 -0.001 0.000 0.278 143 S C -0.160 173.816 174.600 -1.040 0.000 1.139 143 S CA -0.770 56.887 58.200 -0.906 0.000 0.954 143 S CB 0.868 63.828 63.200 -0.399 0.000 1.054 143 S HN 0.766 nan 8.310 nan 0.000 0.483 144 E N 3.268 123.041 120.200 -0.712 0.000 2.463 144 E HA -0.009 4.340 4.350 -0.001 0.000 0.201 144 E C 0.496 176.991 176.600 -0.175 0.000 1.045 144 E CA 0.896 57.119 56.400 -0.295 0.000 0.872 144 E CB -0.221 29.448 29.700 -0.052 0.000 0.797 144 E HN 0.574 nan 8.360 nan 0.000 0.538 145 K N 0.280 120.560 120.400 -0.200 0.000 2.570 145 K HA 0.267 4.586 4.320 -0.001 0.000 0.210 145 K C -0.100 176.430 176.600 -0.116 0.000 1.048 145 K CA -0.164 56.049 56.287 -0.122 0.000 1.167 145 K CB 0.080 32.520 32.500 -0.101 0.000 0.892 145 K HN 0.177 nan 8.250 nan 0.000 0.480 146 M N 0.873 120.391 119.600 -0.136 0.000 2.359 146 M HA 0.105 4.584 4.480 -0.001 0.000 0.322 146 M C 0.708 176.976 176.300 -0.054 0.000 1.166 146 M CA -0.421 54.821 55.300 -0.098 0.000 1.067 146 M CB 1.243 33.777 32.600 -0.110 0.000 1.523 146 M HN 0.038 nan 8.290 nan 0.000 0.467 147 T N -1.732 112.797 114.554 -0.041 0.000 2.918 147 T HA 0.234 4.583 4.350 -0.001 0.000 0.283 147 T C 0.834 175.523 174.700 -0.020 0.000 1.001 147 T CA -0.997 61.086 62.100 -0.028 0.000 1.041 147 T CB 1.358 70.210 68.868 -0.027 0.000 1.028 147 T HN 0.512 nan 8.240 nan 0.000 0.511 148 V N 1.002 120.907 119.914 -0.015 0.000 2.546 148 V HA -0.171 3.949 4.120 -0.001 0.000 0.254 148 V C 2.168 178.252 176.094 -0.016 0.000 1.076 148 V CA 2.457 64.750 62.300 -0.013 0.000 1.087 148 V CB -0.791 31.024 31.823 -0.014 0.000 0.674 148 V HN 1.050 nan 8.190 nan 0.000 0.470 149 D N -0.820 119.569 120.400 -0.018 0.000 2.137 149 D HA -0.141 4.499 4.640 -0.001 0.000 0.202 149 D C 2.085 178.374 176.300 -0.020 0.000 0.970 149 D CA 1.371 55.360 54.000 -0.019 0.000 0.837 149 D CB 0.120 40.909 40.800 -0.018 0.000 0.981 149 D HN 0.655 nan 8.370 nan 0.000 0.475 150 E N 0.165 120.352 120.200 -0.022 0.000 2.085 150 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 150 E C 2.104 178.694 176.600 -0.018 0.000 0.994 150 E CA 0.945 57.330 56.400 -0.024 0.000 0.801 150 E CB -0.245 29.434 29.700 -0.035 0.000 0.743 150 E HN 0.264 nan 8.360 nan 0.000 0.453 151 G N 1.290 110.084 108.800 -0.010 0.000 2.514 151 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 151 G C 1.724 176.618 174.900 -0.010 0.000 1.198 151 G CA 0.956 46.059 45.100 0.004 0.000 0.780 151 G HN 0.269 nan 8.290 nan 0.000 0.565 152 V N 0.998 120.901 119.914 -0.018 0.000 2.453 152 V HA -0.219 3.900 4.120 -0.001 0.000 0.252 152 V C 2.407 178.487 176.094 -0.024 0.000 1.068 152 V CA 3.061 65.346 62.300 -0.026 0.000 1.070 152 V CB -0.510 31.295 31.823 -0.029 0.000 0.664 152 V HN 0.452 nan 8.190 nan 0.000 0.461 153 D N -0.577 119.811 120.400 -0.020 0.000 2.091 153 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 153 D C 1.894 178.183 176.300 -0.019 0.000 0.980 153 D CA 1.412 55.401 54.000 -0.019 0.000 0.831 153 D CB -0.331 40.458 40.800 -0.019 0.000 0.987 153 D HN 0.420 nan 8.370 nan 0.000 0.460 154 L N 0.758 121.971 121.223 -0.017 0.000 2.021 154 L HA -0.210 4.129 4.340 -0.001 0.000 0.215 154 L C 1.977 178.833 176.870 -0.023 0.000 1.074 154 L CA 1.635 56.465 54.840 -0.017 0.000 0.760 154 L CB -0.690 41.364 42.059 -0.007 0.000 0.889 154 L HN -0.017 nan 8.230 nan 0.000 0.433 155 V N 0.107 120.004 119.914 -0.027 0.000 2.233 155 V HA -0.356 3.763 4.120 -0.001 0.000 0.247 155 V C 2.584 178.662 176.094 -0.026 0.000 1.050 155 V CA 2.409 64.689 62.300 -0.034 0.000 1.010 155 V CB -0.587 31.214 31.823 -0.037 0.000 0.637 155 V HN 0.501 nan 8.190 nan 0.000 0.444 156 I N -0.478 120.078 120.570 -0.024 0.000 2.145 156 I HA -0.345 3.824 4.170 -0.001 0.000 0.244 156 I C 2.799 178.907 176.117 -0.015 0.000 1.075 156 I CA 1.892 63.180 61.300 -0.020 0.000 1.332 156 I CB -0.506 37.482 38.000 -0.020 0.000 1.033 156 I HN 0.297 nan 8.210 nan 0.000 0.410 157 R N 0.724 121.215 120.500 -0.015 0.000 2.080 157 R HA -0.178 4.161 4.340 -0.001 0.000 0.236 157 R C 2.511 178.808 176.300 -0.004 0.000 1.137 157 R CA 1.655 57.749 56.100 -0.010 0.000 0.943 157 R CB -0.664 29.630 30.300 -0.010 0.000 0.846 157 R HN 0.389 nan 8.270 nan 0.000 0.431 158 A N 1.366 124.183 122.820 -0.005 0.000 1.892 158 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 158 A C 2.207 179.803 177.584 0.020 0.000 1.188 158 A CA 1.579 53.620 52.037 0.007 0.000 0.631 158 A CB -0.626 18.363 19.000 -0.017 0.000 0.822 158 A HN 0.235 nan 8.150 nan 0.000 0.447 159 I N -0.539 120.035 120.570 0.005 0.000 2.286 159 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 159 I C 2.566 178.687 176.117 0.006 0.000 1.104 159 I CA 1.371 62.678 61.300 0.011 0.000 1.397 159 I CB -0.389 37.610 38.000 -0.001 0.000 1.072 159 I HN 0.227 nan 8.210 nan 0.000 0.417 160 S N 0.969 116.665 115.700 -0.006 0.000 2.400 160 S HA -0.158 4.311 4.470 -0.001 0.000 0.232 160 S C 2.194 176.776 174.600 -0.030 0.000 1.025 160 S CA 1.287 59.477 58.200 -0.017 0.000 0.993 160 S CB -0.292 62.898 63.200 -0.018 0.000 0.808 160 S HN 0.541 nan 8.310 nan 0.000 0.478 161 A N 1.678 124.486 122.820 -0.020 0.000 1.855 161 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 161 A C 2.393 179.916 177.584 -0.101 0.000 1.191 161 A CA 1.525 53.537 52.037 -0.042 0.000 0.613 161 A CB -1.172 17.833 19.000 0.009 0.000 0.829 161 A HN 0.511 nan 8.150 nan 0.000 0.442 162 A N -0.119 122.697 122.820 -0.007 0.000 1.972 162 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 162 A C 2.053 179.597 177.584 -0.067 0.000 1.169 162 A CA 1.853 53.908 52.037 0.030 0.000 0.635 162 A CB -0.457 18.665 19.000 0.203 0.000 0.810 162 A HN 0.560 nan 8.150 nan 0.000 0.446 163 K N -0.661 119.713 120.400 -0.043 0.000 2.152 163 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 163 K C 2.252 178.797 176.600 -0.092 0.000 1.048 163 K CA 1.370 57.631 56.287 -0.044 0.000 0.933 163 K CB -0.093 32.391 32.500 -0.026 0.000 0.721 163 K HN 0.447 nan 8.250 nan 0.000 0.447 164 Q N 0.231 119.943 119.800 -0.147 0.000 2.049 164 Q HA -0.073 4.267 4.340 -0.001 0.000 0.198 164 Q C 1.682 177.533 176.000 -0.249 0.000 0.971 164 Q CA 1.339 57.041 55.803 -0.169 0.000 0.833 164 Q CB 0.062 28.702 28.738 -0.162 0.000 0.896 164 Q HN 0.047 nan 8.270 nan 0.000 0.434 165 R N 0.777 120.981 120.500 -0.492 0.000 2.359 165 R HA 0.090 4.430 4.340 -0.001 0.000 0.231 165 R C -0.637 175.412 176.300 -0.419 0.000 0.913 165 R CA 0.104 55.794 56.100 -0.683 0.000 1.075 165 R CB 0.201 29.584 30.300 -1.529 0.000 1.087 165 R HN 0.054 nan 8.270 nan 0.000 0.515 166 D N -1.126 119.165 120.400 -0.182 0.000 2.476 166 D HA 0.066 4.705 4.640 -0.001 0.000 0.251 166 D C 0.564 176.886 176.300 0.038 0.000 1.291 166 D CA -0.179 53.859 54.000 0.063 0.000 0.939 166 D CB 1.169 42.108 40.800 0.233 0.000 1.221 166 D HN -0.030 nan 8.370 nan 0.000 0.567 167 S N 2.317 118.042 115.700 0.041 0.000 2.440 167 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 167 S C 1.941 176.567 174.600 0.044 0.000 1.010 167 S CA 0.832 59.052 58.200 0.034 0.000 0.972 167 S CB -0.170 63.052 63.200 0.036 0.000 0.774 167 S HN 0.444 nan 8.310 nan 0.000 0.501 168 A N 0.946 123.802 122.820 0.059 0.000 2.119 168 A HA 0.310 4.629 4.320 -0.001 0.000 0.217 168 A C 1.320 178.934 177.584 0.050 0.000 1.153 168 A CA 0.453 52.523 52.037 0.056 0.000 0.692 168 A CB -0.295 18.744 19.000 0.064 0.000 0.799 168 A HN 0.471 nan 8.150 nan 0.000 0.458 169 S N -1.480 114.251 115.700 0.051 0.000 2.608 169 S HA 0.708 5.177 4.470 -0.001 0.000 0.291 169 S C 0.186 174.801 174.600 0.025 0.000 1.146 169 S CA 0.034 58.259 58.200 0.042 0.000 1.043 169 S CB 1.660 64.894 63.200 0.055 0.000 1.037 169 S HN 1.129 nan 8.310 nan 0.000 0.520 170 G N -0.523 108.288 108.800 0.019 0.000 2.313 170 G HA2 0.565 4.525 3.960 -0.001 0.000 0.296 170 G HA3 0.565 4.525 3.960 -0.001 0.000 0.296 170 G C -0.319 174.586 174.900 0.009 0.000 1.356 170 G CA 0.348 45.455 45.100 0.011 0.000 0.833 170 G HN 1.488 nan 8.290 nan 0.000 0.552 171 G N -1.181 107.623 108.800 0.007 0.000 2.760 171 G HA2 0.296 4.255 3.960 -0.001 0.000 0.246 171 G HA3 0.296 4.255 3.960 -0.001 0.000 0.246 171 G C 0.250 175.150 174.900 -0.001 0.000 1.359 171 G CA 0.596 45.700 45.100 0.005 0.000 0.861 171 G HN 2.281 nan 8.290 nan 0.000 0.541 172 M N 0.960 120.558 119.600 -0.003 0.000 2.269 172 M HA 0.430 4.909 4.480 -0.001 0.000 0.350 172 M C 0.686 176.977 176.300 -0.014 0.000 1.429 172 M CA -0.547 54.748 55.300 -0.008 0.000 1.063 172 M CB 0.243 32.838 32.600 -0.008 0.000 1.841 172 M HN 0.976 nan 8.290 nan 0.000 0.455 173 I N 5.818 126.379 120.570 -0.016 0.000 2.472 173 I HA 0.390 4.560 4.170 -0.001 0.000 0.290 173 I C -1.287 174.814 176.117 -0.027 0.000 1.016 173 I CA -0.204 61.084 61.300 -0.020 0.000 1.348 173 I CB 0.731 38.721 38.000 -0.018 0.000 1.417 173 I HN 0.911 nan 8.210 nan 0.000 0.521 174 D N 6.579 126.957 120.400 -0.036 0.000 2.738 174 D HA 0.518 5.157 4.640 -0.001 0.000 0.237 174 D C -0.865 175.404 176.300 -0.052 0.000 1.123 174 D CA -0.546 53.428 54.000 -0.043 0.000 0.856 174 D CB 2.277 43.050 40.800 -0.045 0.000 1.552 174 D HN 0.354 nan 8.370 nan 0.000 0.480 175 V N -0.314 119.566 119.914 -0.057 0.000 3.001 175 V HA 0.949 5.068 4.120 -0.001 0.000 0.314 175 V C -1.492 174.538 176.094 -0.108 0.000 1.099 175 V CA -0.609 61.647 62.300 -0.073 0.000 0.989 175 V CB 1.566 33.351 31.823 -0.062 0.000 1.040 175 V HN 1.182 nan 8.190 nan 0.000 0.434 176 A N 3.833 126.557 122.820 -0.160 0.000 2.455 176 A HA 0.798 5.117 4.320 -0.001 0.000 0.300 176 A C -1.315 176.104 177.584 -0.276 0.000 1.040 176 A CA -0.155 51.706 52.037 -0.293 0.000 0.697 176 A CB 1.838 20.527 19.000 -0.518 0.000 1.265 176 A HN 1.845 nan 8.150 nan 0.000 0.407 177 V N 4.325 124.085 119.914 -0.256 0.000 2.555 177 V HA 0.817 4.936 4.120 -0.001 0.000 0.302 177 V C -0.664 175.325 176.094 -0.176 0.000 1.038 177 V CA -0.702 61.500 62.300 -0.164 0.000 0.887 177 V CB 1.363 33.131 31.823 -0.091 0.000 0.991 177 V HN 1.110 nan 8.190 nan 0.000 0.434 178 I N 5.420 125.936 120.570 -0.091 0.000 2.418 178 I HA 0.721 4.890 4.170 -0.001 0.000 0.287 178 I C -0.745 175.404 176.117 0.053 0.000 1.008 178 I CA 0.051 61.354 61.300 0.005 0.000 1.104 178 I CB 1.841 39.893 38.000 0.087 0.000 1.264 178 I HN 0.757 nan 8.210 nan 0.000 0.438 179 T N 4.314 118.916 114.554 0.079 0.000 2.916 179 T HA 0.400 4.750 4.350 -0.001 0.000 0.292 179 T C 0.687 175.434 174.700 0.079 0.000 1.055 179 T CA -0.559 61.574 62.100 0.054 0.000 1.009 179 T CB 2.096 70.982 68.868 0.030 0.000 1.118 179 T HN 0.811 nan 8.240 nan 0.000 0.497 180 R N 1.680 122.168 120.500 -0.019 0.000 2.148 180 R HA 0.104 4.444 4.340 -0.001 0.000 0.223 180 R C 2.032 178.330 176.300 -0.003 0.000 1.088 180 R CA 1.777 57.799 56.100 -0.129 0.000 0.985 180 R CB -0.403 29.781 30.300 -0.193 0.000 0.880 180 R HN 0.598 nan 8.270 nan 0.000 0.451 181 K N 0.482 120.899 120.400 0.028 0.000 1.985 181 K HA -0.096 4.223 4.320 -0.001 0.000 0.210 181 K C 0.907 177.565 176.600 0.095 0.000 1.047 181 K CA 2.335 58.651 56.287 0.048 0.000 0.932 181 K CB -0.135 32.382 32.500 0.028 0.000 0.716 181 K HN 0.203 nan 8.250 nan 0.000 0.439 182 D N -0.872 119.590 120.400 0.103 0.000 2.392 182 D HA 0.164 4.803 4.640 -0.001 0.000 0.206 182 D C 0.934 177.331 176.300 0.161 0.000 1.046 182 D CA 0.850 54.915 54.000 0.108 0.000 0.865 182 D CB 0.725 41.564 40.800 0.065 0.000 0.969 182 D HN 0.444 nan 8.370 nan 0.000 0.509 183 G N 1.258 110.213 108.800 0.258 0.000 2.527 183 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.227 183 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.227 183 G C -0.830 174.214 174.900 0.240 0.000 1.291 183 G CA -0.449 44.851 45.100 0.333 0.000 0.904 183 G HN 0.237 nan 8.290 nan 0.000 0.577 184 Y N 0.822 121.159 120.300 0.062 0.000 2.486 184 Y HA 0.553 5.102 4.550 -0.001 0.000 0.348 184 Y C 0.402 176.316 175.900 0.023 0.000 1.000 184 Y CA -0.112 58.015 58.100 0.045 0.000 1.253 184 Y CB 0.928 39.400 38.460 0.020 0.000 1.140 184 Y HN 1.124 nan 8.280 nan 0.000 0.526 185 V N 7.642 127.480 119.914 -0.127 0.000 2.577 185 V HA 0.401 4.521 4.120 -0.001 0.000 0.303 185 V C -1.178 174.790 176.094 -0.211 0.000 1.042 185 V CA -0.606 61.660 62.300 -0.057 0.000 0.872 185 V CB 1.734 33.553 31.823 -0.007 0.000 0.998 185 V HN 0.843 nan 8.190 nan 0.000 0.423 186 Q N 4.360 124.109 119.800 -0.085 0.000 2.256 186 Q HA 0.509 4.848 4.340 -0.001 0.000 0.254 186 Q C -1.046 174.925 176.000 -0.048 0.000 0.916 186 Q CA -0.799 54.949 55.803 -0.092 0.000 0.932 186 Q CB 1.557 30.317 28.738 0.036 0.000 1.207 186 Q HN 0.786 nan 8.270 nan 0.000 0.426 187 L N 6.330 127.515 121.223 -0.064 0.000 2.456 187 L HA 0.226 4.565 4.340 -0.001 0.000 0.272 187 L C -2.049 174.807 176.870 -0.024 0.000 1.189 187 L CA -1.122 53.694 54.840 -0.040 0.000 0.846 187 L CB 0.116 42.148 42.059 -0.045 0.000 1.111 187 L HN 0.603 nan 8.230 nan 0.000 0.475 188 P HA 0.003 nan 4.420 nan 0.000 0.267 188 P C 0.919 178.212 177.300 -0.011 0.000 1.209 188 P CA 0.136 63.231 63.100 -0.009 0.000 0.763 188 P CB 0.649 32.346 31.700 -0.006 0.000 0.816 189 T N 2.971 117.519 114.554 -0.009 0.000 2.594 189 T HA -0.305 4.044 4.350 -0.001 0.000 0.266 189 T C 1.289 175.983 174.700 -0.010 0.000 1.070 189 T CA 2.632 64.726 62.100 -0.010 0.000 1.166 189 T CB -0.925 67.939 68.868 -0.007 0.000 0.862 189 T HN 0.637 nan 8.240 nan 0.000 0.436 190 D N 0.234 120.630 120.400 -0.007 0.000 2.103 190 D HA -0.240 4.399 4.640 -0.001 0.000 0.190 190 D C 2.288 178.583 176.300 -0.009 0.000 0.997 190 D CA 1.780 55.776 54.000 -0.007 0.000 0.833 190 D CB -0.899 39.899 40.800 -0.005 0.000 0.961 190 D HN 0.597 nan 8.370 nan 0.000 0.447 191 Q N -0.007 119.787 119.800 -0.010 0.000 2.152 191 Q HA -0.200 4.139 4.340 -0.001 0.000 0.206 191 Q C 2.281 178.272 176.000 -0.014 0.000 0.985 191 Q CA 1.444 57.240 55.803 -0.012 0.000 0.863 191 Q CB -0.145 28.585 28.738 -0.013 0.000 0.904 191 Q HN 0.524 nan 8.270 nan 0.000 0.422 192 I N 0.873 121.433 120.570 -0.016 0.000 2.163 192 I HA -0.290 3.879 4.170 -0.001 0.000 0.240 192 I C 2.399 178.506 176.117 -0.015 0.000 1.081 192 I CA 1.683 62.972 61.300 -0.018 0.000 1.353 192 I CB -0.446 37.541 38.000 -0.021 0.000 1.054 192 I HN 0.365 nan 8.210 nan 0.000 0.407 193 E N 0.349 120.541 120.200 -0.013 0.000 2.267 193 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 193 E C 2.083 178.676 176.600 -0.010 0.000 0.998 193 E CA 1.499 57.892 56.400 -0.011 0.000 0.830 193 E CB -0.316 29.379 29.700 -0.009 0.000 0.751 193 E HN 0.351 nan 8.360 nan 0.000 0.491 194 S N 0.940 116.634 115.700 -0.010 0.000 2.343 194 S HA -0.142 4.328 4.470 -0.001 0.000 0.219 194 S C 2.123 176.716 174.600 -0.011 0.000 1.033 194 S CA 1.083 59.278 58.200 -0.010 0.000 1.014 194 S CB -0.179 63.015 63.200 -0.009 0.000 0.915 194 S HN 0.279 nan 8.310 nan 0.000 0.435 195 R N 0.276 120.768 120.500 -0.013 0.000 2.105 195 R HA -0.058 4.281 4.340 -0.001 0.000 0.239 195 R C 2.298 178.590 176.300 -0.013 0.000 1.135 195 R CA 1.716 57.807 56.100 -0.014 0.000 0.967 195 R CB -0.639 29.651 30.300 -0.016 0.000 0.861 195 R HN 0.512 nan 8.270 nan 0.000 0.442 196 I N 0.220 120.782 120.570 -0.013 0.000 2.091 196 I HA -0.374 3.795 4.170 -0.001 0.000 0.239 196 I C 2.836 178.946 176.117 -0.012 0.000 1.061 196 I CA 1.512 62.804 61.300 -0.013 0.000 1.317 196 I CB -0.439 37.554 38.000 -0.013 0.000 1.031 196 I HN 0.216 nan 8.210 nan 0.000 0.401 197 R N 1.762 122.256 120.500 -0.010 0.000 2.094 197 R HA -0.278 4.061 4.340 -0.001 0.000 0.239 197 R C 2.396 178.690 176.300 -0.009 0.000 1.137 197 R CA 2.376 58.471 56.100 -0.009 0.000 0.943 197 R CB -0.379 29.916 30.300 -0.008 0.000 0.850 197 R HN 0.305 nan 8.270 nan 0.000 0.433 198 K N 0.729 121.123 120.400 -0.010 0.000 2.020 198 K HA -0.177 4.142 4.320 -0.001 0.000 0.212 198 K C 2.042 178.636 176.600 -0.010 0.000 1.050 198 K CA 1.980 58.261 56.287 -0.010 0.000 0.929 198 K CB -0.328 32.166 32.500 -0.010 0.000 0.714 198 K HN 0.331 nan 8.250 nan 0.000 0.443 199 L N 0.226 121.443 121.223 -0.011 0.000 2.549 199 L HA -0.001 4.338 4.340 -0.001 0.000 0.229 199 L C 1.290 178.154 176.870 -0.011 0.000 1.158 199 L CA 0.770 55.603 54.840 -0.012 0.000 0.842 199 L CB -0.397 41.654 42.059 -0.013 0.000 0.952 199 L HN 0.736 nan 8.230 nan 0.000 0.452 200 G N -0.580 108.214 108.800 -0.011 0.000 2.153 200 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 200 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 200 G C 0.146 175.039 174.900 -0.012 0.000 0.994 200 G CA -0.000 45.094 45.100 -0.010 0.000 0.698 200 G HN 0.110 nan 8.290 nan 0.000 0.521 201 L N -0.421 120.794 121.223 -0.012 0.000 2.682 201 L HA 0.827 5.167 4.340 -0.001 0.000 0.209 201 L C 1.072 177.934 176.870 -0.014 0.000 1.195 201 L CA -0.568 54.263 54.840 -0.014 0.000 0.869 201 L CB 0.438 42.488 42.059 -0.015 0.000 1.599 201 L HN 0.361 nan 8.230 nan 0.000 0.518 202 I N -0.247 120.313 120.570 -0.016 0.000 2.827 202 I HA 0.504 4.673 4.170 -0.001 0.000 0.298 202 I C -1.328 174.780 176.117 -0.014 0.000 1.235 202 I CA -0.654 60.637 61.300 -0.015 0.000 1.021 202 I CB 1.632 39.623 38.000 -0.016 0.000 1.259 202 I HN 0.518 nan 8.210 nan 0.000 0.427 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502