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 1tth_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 T N -2.136 112.357 114.554 -0.103 0.000 2.845 2 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 2 T C 0.618 175.185 174.700 -0.222 0.000 0.980 2 T CA -0.663 61.260 62.100 -0.294 0.000 1.071 2 T CB 1.075 69.809 68.868 -0.223 0.000 0.941 2 T HN 0.431 nan 8.240 nan 0.000 0.487 3 H N 3.048 122.122 119.070 0.007 0.000 3.354 3 H HA 0.311 4.867 4.556 -0.000 0.000 0.115 3 H C 0.364 175.697 175.328 0.007 0.000 1.539 3 H CA -0.253 55.799 56.048 0.008 0.000 1.601 3 H CB -0.778 28.990 29.762 0.010 0.000 0.985 3 H HN 0.755 nan 8.280 nan 0.000 0.742 4 D N -0.352 120.169 120.400 0.201 0.000 2.447 4 D HA 0.053 4.693 4.640 -0.000 0.000 0.265 4 D C -0.141 176.195 176.300 0.060 0.000 1.250 4 D CA -0.620 53.439 54.000 0.099 0.000 1.046 4 D CB 0.187 41.040 40.800 0.088 0.000 1.095 4 D HN 0.568 nan 8.370 nan 0.000 0.555 5 N N 0.559 119.282 118.700 0.039 0.000 2.568 5 N HA -0.217 4.523 4.740 -0.000 0.000 0.285 5 N C -0.512 175.006 175.510 0.012 0.000 1.602 5 N CA 0.818 53.882 53.050 0.024 0.000 1.043 5 N CB -0.111 38.392 38.487 0.027 0.000 0.920 5 N HN 0.677 nan 8.380 nan 0.000 0.467 6 K N -1.044 119.361 120.400 0.009 0.000 1.888 6 K HA -0.200 4.119 4.320 -0.000 0.000 0.330 6 K C -0.041 176.559 176.600 0.000 0.000 1.719 6 K CA 1.669 57.958 56.287 0.003 0.000 0.669 6 K CB -0.726 31.775 32.500 0.001 0.000 0.941 6 K HN 0.584 nan 8.250 nan 0.000 0.795 7 L N 0.073 121.293 121.223 -0.005 0.000 2.341 7 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 7 L C -1.363 175.499 176.870 -0.013 0.000 1.009 7 L CA -0.016 54.819 54.840 -0.008 0.000 0.819 7 L CB 1.972 44.028 42.059 -0.006 0.000 1.323 7 L HN 0.410 nan 8.230 nan 0.000 0.425 8 Q N 2.966 122.756 119.800 -0.017 0.000 2.686 8 Q HA 0.255 4.595 4.340 -0.000 0.000 0.222 8 Q C -1.541 174.448 176.000 -0.017 0.000 0.777 8 Q CA -0.326 55.465 55.803 -0.021 0.000 1.018 8 Q CB 1.504 30.222 28.738 -0.033 0.000 1.563 8 Q HN 0.707 nan 8.270 nan 0.000 0.479 9 V N 2.046 121.955 119.914 -0.008 0.000 3.350 9 V HA 0.100 4.220 4.120 -0.000 0.000 0.354 9 V C 0.171 176.266 176.094 0.001 0.000 1.257 9 V CA 0.110 62.411 62.300 0.003 0.000 1.323 9 V CB -0.169 31.660 31.823 0.010 0.000 1.201 9 V HN 0.510 nan 8.190 nan 0.000 0.447 10 E N 2.697 122.889 120.200 -0.013 0.000 2.222 10 E HA 0.541 4.890 4.350 -0.000 0.000 0.312 10 E C 0.338 176.928 176.600 -0.016 0.000 1.263 10 E CA 0.282 56.671 56.400 -0.019 0.000 1.356 10 E CB 0.015 29.697 29.700 -0.030 0.000 1.180 10 E HN 0.635 nan 8.360 nan 0.000 0.494 11 A N 1.636 124.457 122.820 0.002 0.000 2.518 11 A HA 0.529 4.848 4.320 -0.000 0.000 0.295 11 A C -1.076 176.531 177.584 0.040 0.000 1.052 11 A CA -0.883 51.167 52.037 0.022 0.000 0.824 11 A CB 0.241 19.268 19.000 0.045 0.000 1.325 11 A HN 0.207 nan 8.150 nan 0.000 0.394 12 I N -0.121 120.430 120.570 -0.032 0.000 3.170 12 I HA 0.586 4.755 4.170 -0.000 0.000 0.312 12 I C 1.174 177.022 176.117 -0.449 0.000 1.085 12 I CA -0.997 60.220 61.300 -0.139 0.000 0.999 12 I CB 1.052 38.965 38.000 -0.144 0.000 1.233 12 I HN 0.650 nan 8.210 nan 0.000 0.467 13 K N 0.473 120.362 120.400 -0.852 0.000 2.057 13 K HA 0.125 4.444 4.320 -0.000 0.000 0.206 13 K C 0.220 176.467 176.600 -0.589 0.000 1.050 13 K CA 1.229 56.702 56.287 -1.357 0.000 0.935 13 K CB 0.294 32.178 32.500 -1.028 0.000 0.715 13 K HN 0.545 nan 8.250 nan 0.000 0.439 14 R N -0.911 119.349 120.500 -0.400 0.000 2.744 14 R HA 0.429 4.769 4.340 -0.000 0.000 0.279 14 R C -0.631 175.484 176.300 -0.310 0.000 0.977 14 R CA -0.117 55.782 56.100 -0.334 0.000 0.906 14 R CB 2.257 32.364 30.300 -0.322 0.000 1.197 14 R HN 0.412 nan 8.270 nan 0.000 0.463 15 G N 0.456 109.031 108.800 -0.376 0.000 2.357 15 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.289 15 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.289 15 G C -1.390 173.445 174.900 -0.109 0.000 1.302 15 G CA -0.868 44.066 45.100 -0.276 0.000 0.936 15 G HN 0.436 nan 8.290 nan 0.000 0.513 16 T N -0.584 113.958 114.554 -0.020 0.000 2.893 16 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 16 T C -0.744 173.972 174.700 0.027 0.000 1.028 16 T CA -0.496 61.648 62.100 0.073 0.000 0.995 16 T CB 2.103 71.049 68.868 0.130 0.000 1.051 16 T HN 1.069 nan 8.240 nan 0.000 0.470 17 V N 3.789 123.721 119.914 0.030 0.000 2.357 17 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 17 V C -0.556 175.538 176.094 -0.001 0.000 1.015 17 V CA -0.865 61.438 62.300 0.004 0.000 0.827 17 V CB 1.162 32.982 31.823 -0.006 0.000 1.018 17 V HN 0.752 nan 8.190 nan 0.000 0.432 18 I N 3.411 123.981 120.570 -0.000 0.000 2.270 18 I HA 0.221 4.391 4.170 -0.000 0.000 0.300 18 I C 0.634 176.745 176.117 -0.009 0.000 1.186 18 I CA 0.031 61.333 61.300 0.004 0.000 1.431 18 I CB -0.688 37.320 38.000 0.013 0.000 1.485 18 I HN 0.514 nan 8.210 nan 0.000 0.650 19 D N 5.058 125.437 120.400 -0.035 0.000 2.360 19 D HA 0.031 4.671 4.640 -0.000 0.000 0.242 19 D C 0.599 176.883 176.300 -0.027 0.000 1.184 19 D CA 0.281 54.207 54.000 -0.124 0.000 0.930 19 D CB 0.489 41.143 40.800 -0.244 0.000 1.161 19 D HN 0.377 nan 8.370 nan 0.000 0.447 20 H N 0.358 119.449 119.070 0.035 0.000 2.672 20 H HA -0.176 4.380 4.556 -0.000 0.000 0.325 20 H C -0.423 174.931 175.328 0.043 0.000 1.158 20 H CA 0.330 56.401 56.048 0.038 0.000 1.134 20 H CB -1.841 27.943 29.762 0.037 0.000 1.553 20 H HN 0.306 nan 8.280 nan 0.000 0.419 21 I N 1.780 122.435 120.570 0.142 0.000 2.315 21 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 21 I C -1.745 174.437 176.117 0.108 0.000 1.006 21 I CA -1.732 59.638 61.300 0.116 0.000 1.265 21 I CB 1.153 39.209 38.000 0.093 0.000 1.387 21 I HN -0.102 nan 8.210 nan 0.000 0.475 22 P HA -0.075 nan 4.420 nan 0.000 0.261 22 P C -0.234 177.116 177.300 0.083 0.000 1.173 22 P CA 0.045 63.197 63.100 0.086 0.000 0.760 22 P CB 0.397 32.149 31.700 0.087 0.000 0.783 23 A N 4.356 127.217 122.820 0.069 0.000 2.587 23 A HA -0.044 4.276 4.320 -0.000 0.000 0.233 23 A C 1.138 178.763 177.584 0.068 0.000 1.049 23 A CA 0.564 52.638 52.037 0.061 0.000 0.754 23 A CB -0.293 18.735 19.000 0.047 0.000 0.977 23 A HN 0.695 nan 8.150 nan 0.000 0.509 24 Q N -0.495 119.348 119.800 0.071 0.000 3.505 24 Q HA -0.225 4.115 4.340 -0.000 0.000 0.190 24 Q C 1.192 177.261 176.000 0.115 0.000 1.642 24 Q CA 1.798 57.654 55.803 0.089 0.000 0.959 24 Q CB -1.842 26.941 28.738 0.076 0.000 0.844 24 Q HN 0.801 nan 8.270 nan 0.000 0.983 25 I N 0.762 121.395 120.570 0.105 0.000 2.454 25 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 25 I C 2.468 178.649 176.117 0.106 0.000 1.156 25 I CA 1.840 63.206 61.300 0.111 0.000 1.433 25 I CB -1.779 36.301 38.000 0.133 0.000 1.082 25 I HN 0.361 nan 8.210 nan 0.000 0.432 26 G N 1.163 110.033 108.800 0.116 0.000 2.545 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 26 G C 1.606 176.609 174.900 0.172 0.000 1.218 26 G CA 0.706 45.879 45.100 0.121 0.000 0.787 26 G HN 0.258 nan 8.290 nan 0.000 0.571 27 F N 2.491 122.442 119.950 0.001 0.000 2.043 27 F HA -0.147 4.379 4.527 -0.000 0.000 0.297 27 F C 2.706 178.488 175.800 -0.030 0.000 1.118 27 F CA 1.806 59.799 58.000 -0.012 0.000 1.202 27 F CB -0.625 38.368 39.000 -0.013 0.000 0.965 27 F HN 0.120 nan 8.300 nan 0.000 0.482 28 K N 0.439 120.802 120.400 -0.063 0.000 1.990 28 K HA -0.259 4.061 4.320 -0.000 0.000 0.225 28 K C 2.176 178.636 176.600 -0.233 0.000 1.053 28 K CA 2.298 58.443 56.287 -0.237 0.000 0.982 28 K CB -1.311 31.083 32.500 -0.177 0.000 0.734 28 K HN 0.336 nan 8.250 nan 0.000 0.448 29 L N 0.875 122.019 121.223 -0.132 0.000 2.058 29 L HA -0.290 4.050 4.340 -0.000 0.000 0.226 29 L C 2.739 179.638 176.870 0.049 0.000 1.089 29 L CA 1.433 56.281 54.840 0.013 0.000 0.799 29 L CB -0.854 41.263 42.059 0.098 0.000 0.900 29 L HN 0.208 nan 8.230 nan 0.000 0.442 30 L N -0.322 120.913 121.223 0.021 0.000 2.081 30 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 30 L C 2.808 179.656 176.870 -0.037 0.000 1.080 30 L CA 1.953 56.811 54.840 0.031 0.000 0.754 30 L CB -0.394 41.717 42.059 0.086 0.000 0.893 30 L HN 0.475 nan 8.230 nan 0.000 0.433 31 S N -1.060 114.546 115.700 -0.156 0.000 2.341 31 S HA -0.120 4.350 4.470 -0.000 0.000 0.216 31 S C 1.941 176.417 174.600 -0.207 0.000 1.034 31 S CA 0.469 58.549 58.200 -0.200 0.000 0.964 31 S CB -0.882 62.126 63.200 -0.321 0.000 0.882 31 S HN 0.236 nan 8.310 nan 0.000 0.469 32 L N 0.364 121.392 121.223 -0.324 0.000 1.976 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.223 32 L C 1.858 178.405 176.870 -0.539 0.000 1.081 32 L CA 1.972 56.491 54.840 -0.535 0.000 0.784 32 L CB -0.494 41.028 42.059 -0.895 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.438 33 F N -0.664 119.227 119.950 -0.099 0.000 2.664 33 F HA 0.152 4.679 4.527 -0.001 0.000 0.301 33 F C 0.845 176.623 175.800 -0.037 0.000 1.126 33 F CA -0.353 57.619 58.000 -0.047 0.000 1.373 33 F CB -0.550 38.432 39.000 -0.030 0.000 1.042 33 F HN -0.099 nan 8.300 nan 0.000 0.535 34 K N 0.857 121.278 120.400 0.035 0.000 3.490 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.273 34 K C 0.444 177.073 176.600 0.048 0.000 0.916 34 K CA 0.089 56.383 56.287 0.013 0.000 0.718 34 K CB -1.581 30.919 32.500 -0.001 0.000 1.477 34 K HN 0.454 nan 8.250 nan 0.000 0.452 35 L N -1.153 120.109 121.223 0.065 0.000 2.552 35 L HA -0.046 4.293 4.340 -0.000 0.000 0.227 35 L C 2.296 179.189 176.870 0.039 0.000 1.146 35 L CA 1.238 56.115 54.840 0.062 0.000 0.858 35 L CB -0.202 41.900 42.059 0.072 0.000 0.969 35 L HN 0.450 nan 8.230 nan 0.000 0.451 36 T N -1.877 112.696 114.554 0.032 0.000 3.081 36 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 36 T C 1.154 175.865 174.700 0.019 0.000 1.100 36 T CA 0.093 62.209 62.100 0.027 0.000 1.038 36 T CB -0.041 68.847 68.868 0.034 0.000 0.962 36 T HN 0.324 nan 8.240 nan 0.000 0.516 37 E N 1.803 122.013 120.200 0.017 0.000 2.296 37 E HA 0.120 4.469 4.350 -0.000 0.000 0.196 37 E C 0.319 176.926 176.600 0.012 0.000 1.143 37 E CA -0.091 56.316 56.400 0.012 0.000 1.145 37 E CB 0.281 29.987 29.700 0.010 0.000 1.215 37 E HN 0.340 nan 8.360 nan 0.000 0.447 38 T N -0.292 114.268 114.554 0.011 0.000 2.889 38 T HA 0.198 4.548 4.350 -0.000 0.000 0.278 38 T C 0.024 174.725 174.700 0.001 0.000 0.995 38 T CA -0.531 61.572 62.100 0.006 0.000 0.966 38 T CB 1.209 70.079 68.868 0.005 0.000 1.237 38 T HN -0.110 nan 8.240 nan 0.000 0.591 39 D N 0.163 120.560 120.400 -0.004 0.000 2.520 39 D HA 0.176 4.816 4.640 -0.000 0.000 0.223 39 D C 0.045 176.337 176.300 -0.014 0.000 1.186 39 D CA -0.131 53.865 54.000 -0.007 0.000 0.821 39 D CB 0.516 41.312 40.800 -0.007 0.000 1.072 39 D HN 0.260 nan 8.370 nan 0.000 0.518 40 Q N 0.870 120.659 119.800 -0.019 0.000 2.417 40 Q HA 0.111 4.451 4.340 -0.000 0.000 0.241 40 Q C 0.558 176.541 176.000 -0.028 0.000 1.008 40 Q CA 0.018 55.802 55.803 -0.031 0.000 0.901 40 Q CB 0.891 29.602 28.738 -0.045 0.000 1.259 40 Q HN 0.062 nan 8.270 nan 0.000 0.489 41 R N 2.836 123.316 120.500 -0.034 0.000 2.435 41 R HA 0.081 4.421 4.340 -0.000 0.000 0.325 41 R C -0.496 175.788 176.300 -0.027 0.000 1.149 41 R CA 0.072 56.155 56.100 -0.028 0.000 0.995 41 R CB -0.895 29.387 30.300 -0.031 0.000 1.008 41 R HN 0.440 nan 8.270 nan 0.000 0.470 42 I N 3.008 123.568 120.570 -0.016 0.000 2.612 42 I HA 0.237 4.406 4.170 -0.000 0.000 0.295 42 I C 0.247 176.359 176.117 -0.009 0.000 1.011 42 I CA -0.381 60.912 61.300 -0.011 0.000 1.326 42 I CB 1.891 39.892 38.000 0.002 0.000 1.427 42 I HN 0.498 nan 8.210 nan 0.000 0.537 43 T N 3.501 118.050 114.554 -0.008 0.000 3.011 43 T HA 0.723 5.072 4.350 -0.000 0.000 0.303 43 T C -0.650 174.048 174.700 -0.003 0.000 0.997 43 T CA -0.541 61.554 62.100 -0.008 0.000 1.007 43 T CB 1.052 69.912 68.868 -0.014 0.000 1.017 43 T HN 0.284 nan 8.240 nan 0.000 0.443 44 I N 1.827 122.397 120.570 0.000 0.000 2.465 44 I HA 0.677 4.847 4.170 -0.000 0.000 0.291 44 I C 0.537 176.653 176.117 -0.003 0.000 1.014 44 I CA -0.853 60.451 61.300 0.006 0.000 1.093 44 I CB 2.207 40.220 38.000 0.021 0.000 1.267 44 I HN 0.917 nan 8.210 nan 0.000 0.431 45 G N 6.585 115.384 108.800 -0.002 0.000 2.533 45 G HA2 0.666 4.626 3.960 -0.000 0.000 0.310 45 G HA3 0.666 4.626 3.960 -0.000 0.000 0.310 45 G C -1.033 173.868 174.900 0.000 0.000 1.266 45 G CA -0.379 44.717 45.100 -0.006 0.000 0.967 45 G HN 0.425 nan 8.290 nan 0.000 0.493 46 L N 2.001 123.219 121.223 -0.009 0.000 2.289 46 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 46 L C 0.797 177.665 176.870 -0.003 0.000 1.049 46 L CA -0.447 54.389 54.840 -0.007 0.000 0.804 46 L CB 1.066 43.105 42.059 -0.034 0.000 1.195 46 L HN 0.839 nan 8.230 nan 0.000 0.428 47 N N 1.565 120.271 118.700 0.011 0.000 2.714 47 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 47 N C -0.755 174.764 175.510 0.015 0.000 1.117 47 N CA 0.345 53.404 53.050 0.015 0.000 0.719 47 N CB -1.334 37.156 38.487 0.005 0.000 1.081 47 N HN 0.344 nan 8.380 nan 0.000 0.557 48 L N -1.392 119.841 121.223 0.016 0.000 2.407 48 L HA 0.520 4.860 4.340 -0.000 0.000 0.282 48 L C -2.016 174.870 176.870 0.028 0.000 1.110 48 L CA -1.689 53.160 54.840 0.015 0.000 0.863 48 L CB -0.163 41.899 42.059 0.005 0.000 1.207 48 L HN -0.164 nan 8.230 nan 0.000 0.454 49 P HA 0.077 nan 4.420 nan 0.000 0.267 49 P C -0.223 177.106 177.300 0.049 0.000 1.200 49 P CA -0.072 63.051 63.100 0.039 0.000 0.772 49 P CB 1.219 32.937 31.700 0.031 0.000 0.855 50 S N 0.790 116.531 115.700 0.067 0.000 3.429 50 S HA 0.498 4.968 4.470 -0.000 0.000 0.237 50 S C 1.135 175.789 174.600 0.091 0.000 1.037 50 S CA 0.501 58.755 58.200 0.090 0.000 0.806 50 S CB 0.389 63.664 63.200 0.125 0.000 0.882 50 S HN 0.621 nan 8.310 nan 0.000 0.556 51 G N 1.696 110.545 108.800 0.082 0.000 4.142 51 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.131 51 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.131 51 G C 0.522 175.451 174.900 0.048 0.000 2.153 51 G CA 0.333 45.469 45.100 0.060 0.000 0.993 51 G HN 0.375 nan 8.290 nan 0.000 0.294 52 E N 0.587 120.822 120.200 0.057 0.000 2.097 52 E HA 0.035 4.384 4.350 -0.000 0.000 0.196 52 E C 1.275 177.871 176.600 -0.006 0.000 1.000 52 E CA 1.118 57.529 56.400 0.019 0.000 0.804 52 E CB -0.000 29.709 29.700 0.015 0.000 0.740 52 E HN 0.415 nan 8.360 nan 0.000 0.454 53 M N 0.826 120.444 119.600 0.031 0.000 2.044 53 M HA 0.311 4.791 4.480 -0.000 0.000 0.333 53 M C 0.965 177.298 176.300 0.054 0.000 1.004 53 M CA -0.326 54.996 55.300 0.037 0.000 0.954 53 M CB 1.889 34.536 32.600 0.079 0.000 1.468 53 M HN 0.210 nan 8.290 nan 0.000 0.414 54 G N 3.578 112.400 108.800 0.036 0.000 2.556 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 54 G C 0.662 175.586 174.900 0.040 0.000 1.156 54 G CA 0.943 46.063 45.100 0.034 0.000 0.766 54 G HN 0.575 nan 8.290 nan 0.000 0.583 55 R N -0.136 120.390 120.500 0.043 0.000 2.512 55 R HA 0.332 4.671 4.340 -0.000 0.000 0.291 55 R C -1.189 175.146 176.300 0.058 0.000 1.097 55 R CA -0.512 55.615 56.100 0.045 0.000 0.940 55 R CB 1.442 31.762 30.300 0.033 0.000 1.198 55 R HN 0.409 nan 8.270 nan 0.000 0.429 56 K N 2.169 122.611 120.400 0.071 0.000 2.376 56 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 56 K C -0.750 175.890 176.600 0.066 0.000 0.939 56 K CA -0.975 55.365 56.287 0.089 0.000 0.809 56 K CB 2.183 34.774 32.500 0.152 0.000 1.121 56 K HN 0.215 nan 8.250 nan 0.000 0.425 57 D N 2.223 122.662 120.400 0.065 0.000 2.354 57 D HA 0.232 4.872 4.640 -0.000 0.000 0.238 57 D C -0.542 175.786 176.300 0.046 0.000 1.250 57 D CA 0.331 54.363 54.000 0.053 0.000 0.911 57 D CB 0.912 41.752 40.800 0.066 0.000 1.163 57 D HN 0.543 nan 8.370 nan 0.000 0.456 58 L N 0.849 122.092 121.223 0.032 0.000 2.703 58 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 58 L C -1.786 175.092 176.870 0.014 0.000 0.923 58 L CA -0.442 54.408 54.840 0.017 0.000 0.936 58 L CB 1.336 43.390 42.059 -0.008 0.000 1.482 58 L HN 0.293 nan 8.230 nan 0.000 0.432 59 I N 2.946 123.524 120.570 0.013 0.000 2.785 59 I HA 0.619 4.788 4.170 -0.000 0.000 0.302 59 I C -1.137 174.981 176.117 0.002 0.000 1.069 59 I CA -0.816 60.493 61.300 0.014 0.000 1.045 59 I CB 2.262 40.279 38.000 0.029 0.000 1.236 59 I HN 0.602 nan 8.210 nan 0.000 0.429 60 K N 4.792 125.190 120.400 -0.002 0.000 2.543 60 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 60 K C -1.716 174.874 176.600 -0.017 0.000 0.934 60 K CA -0.759 55.521 56.287 -0.011 0.000 0.810 60 K CB 2.459 34.946 32.500 -0.021 0.000 1.315 60 K HN 0.356 nan 8.250 nan 0.000 0.433 61 I N 0.440 120.996 120.570 -0.024 0.000 2.562 61 I HA 0.292 4.462 4.170 -0.000 0.000 0.301 61 I C 0.019 176.093 176.117 -0.072 0.000 1.003 61 I CA -0.689 60.590 61.300 -0.036 0.000 1.127 61 I CB 1.654 39.640 38.000 -0.024 0.000 1.304 61 I HN 0.570 nan 8.210 nan 0.000 0.446 62 E N 3.872 124.025 120.200 -0.079 0.000 2.227 62 E HA 0.225 4.574 4.350 -0.000 0.000 0.282 62 E C -0.198 176.314 176.600 -0.148 0.000 1.015 62 E CA -0.022 56.308 56.400 -0.117 0.000 0.823 62 E CB 0.719 30.362 29.700 -0.095 0.000 1.081 62 E HN 0.685 nan 8.360 nan 0.000 0.396 63 N N 1.132 119.696 118.700 -0.226 0.000 2.936 63 N HA -0.151 4.589 4.740 -0.000 0.000 0.236 63 N C -0.995 174.342 175.510 -0.288 0.000 0.930 63 N CA 1.560 54.450 53.050 -0.266 0.000 0.966 63 N CB -0.724 37.664 38.487 -0.165 0.000 1.090 63 N HN 0.315 nan 8.380 nan 0.000 0.592 64 T N 0.263 114.673 114.554 -0.241 0.000 2.867 64 T HA 0.563 4.912 4.350 -0.000 0.000 0.282 64 T C -0.861 173.790 174.700 -0.082 0.000 1.000 64 T CA -0.113 61.910 62.100 -0.128 0.000 1.042 64 T CB 0.793 69.634 68.868 -0.045 0.000 0.973 64 T HN 0.040 nan 8.240 nan 0.000 0.465 65 F N 3.345 123.282 119.950 -0.020 0.000 2.496 65 F HA 0.426 4.953 4.527 -0.000 0.000 0.341 65 F C -0.154 175.634 175.800 -0.021 0.000 1.134 65 F CA -1.732 56.255 58.000 -0.022 0.000 0.968 65 F CB 1.069 40.057 39.000 -0.019 0.000 1.205 65 F HN 0.243 nan 8.300 nan 0.000 0.436 66 L N 3.314 124.658 121.223 0.201 0.000 2.456 66 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 66 L C 0.646 177.513 176.870 -0.004 0.000 1.189 66 L CA 0.405 55.280 54.840 0.058 0.000 0.846 66 L CB 1.094 43.165 42.059 0.020 0.000 1.111 66 L HN 0.715 nan 8.230 nan 0.000 0.475 67 S N 2.082 117.775 115.700 -0.012 0.000 2.554 67 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 67 S C 0.897 175.473 174.600 -0.040 0.000 1.242 67 S CA -0.610 57.574 58.200 -0.026 0.000 1.051 67 S CB 1.361 64.557 63.200 -0.005 0.000 0.986 67 S HN 0.650 nan 8.310 nan 0.000 0.502 68 E N 1.668 121.841 120.200 -0.044 0.000 2.147 68 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 68 E C 1.122 177.705 176.600 -0.028 0.000 1.005 68 E CA 1.984 58.360 56.400 -0.040 0.000 0.810 68 E CB 0.014 29.692 29.700 -0.037 0.000 0.736 68 E HN 0.726 nan 8.360 nan 0.000 0.460 69 D N -0.021 120.368 120.400 -0.017 0.000 2.084 69 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 69 D C 2.004 178.293 176.300 -0.018 0.000 0.981 69 D CA 0.869 54.867 54.000 -0.003 0.000 0.841 69 D CB -0.120 40.689 40.800 0.015 0.000 0.997 69 D HN 0.198 nan 8.370 nan 0.000 0.454 70 Q N 0.615 120.399 119.800 -0.027 0.000 2.133 70 Q HA -0.167 4.172 4.340 -0.000 0.000 0.208 70 Q C 2.384 178.284 176.000 -0.167 0.000 0.991 70 Q CA 1.136 56.895 55.803 -0.074 0.000 0.867 70 Q CB -0.130 28.580 28.738 -0.046 0.000 0.911 70 Q HN 0.110 nan 8.270 nan 0.000 0.417 71 V N 1.050 120.899 119.914 -0.109 0.000 2.220 71 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 71 V C 1.602 177.633 176.094 -0.106 0.000 1.049 71 V CA 2.224 64.458 62.300 -0.110 0.000 1.003 71 V CB -0.571 31.213 31.823 -0.064 0.000 0.634 71 V HN 0.374 nan 8.190 nan 0.000 0.444 72 D N -0.329 120.036 120.400 -0.059 0.000 2.170 72 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 72 D C 2.353 178.646 176.300 -0.012 0.000 1.004 72 D CA 1.477 55.462 54.000 -0.025 0.000 0.860 72 D CB -0.320 40.477 40.800 -0.006 0.000 0.931 72 D HN 0.595 nan 8.370 nan 0.000 0.448 73 Q N -0.112 119.670 119.800 -0.030 0.000 2.197 73 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 73 Q C 2.285 178.354 176.000 0.115 0.000 0.984 73 Q CA 0.751 56.590 55.803 0.060 0.000 0.869 73 Q CB -0.364 28.402 28.738 0.046 0.000 0.906 73 Q HN 0.436 nan 8.270 nan 0.000 0.426 74 L N 0.300 121.482 121.223 -0.068 0.000 2.549 74 L HA -0.006 4.334 4.340 -0.000 0.000 0.229 74 L C 2.181 179.146 176.870 0.158 0.000 1.158 74 L CA 0.448 55.332 54.840 0.072 0.000 0.842 74 L CB -0.678 41.346 42.059 -0.059 0.000 0.952 74 L HN 0.138 nan 8.230 nan 0.000 0.452 75 A N -0.118 122.753 122.820 0.086 0.000 2.239 75 A HA -0.042 4.278 4.320 -0.000 0.000 0.209 75 A C 2.141 179.736 177.584 0.018 0.000 1.171 75 A CA 0.847 52.911 52.037 0.047 0.000 0.768 75 A CB -0.249 18.759 19.000 0.013 0.000 0.790 75 A HN 0.375 nan 8.150 nan 0.000 0.478 76 L N -2.654 118.578 121.223 0.014 0.000 2.416 76 L HA 0.125 4.465 4.340 -0.000 0.000 0.216 76 L C 1.438 178.081 176.870 -0.379 0.000 1.098 76 L CA 1.107 55.822 54.840 -0.208 0.000 0.840 76 L CB 0.110 41.948 42.059 -0.367 0.000 0.981 76 L HN 0.535 nan 8.230 nan 0.000 0.462 77 Y N -2.085 118.313 120.300 0.164 0.000 2.423 77 Y HA 0.583 5.133 4.550 -0.000 0.000 0.257 77 Y C 0.717 176.679 175.900 0.104 0.000 1.087 77 Y CA 0.018 58.198 58.100 0.133 0.000 1.258 77 Y CB 0.479 39.026 38.460 0.145 0.000 1.237 77 Y HN -0.073 nan 8.280 nan 0.000 0.517 78 A N 0.693 123.648 122.820 0.224 0.000 3.330 78 A HA 0.339 4.659 4.320 -0.000 0.000 0.256 78 A C -2.402 175.242 177.584 0.101 0.000 1.185 78 A CA -0.630 51.496 52.037 0.148 0.000 0.940 78 A CB 0.134 19.225 19.000 0.153 0.000 1.397 78 A HN -0.048 nan 8.150 nan 0.000 0.678 79 P HA -0.133 nan 4.420 nan 0.000 0.229 79 P C 0.915 178.237 177.300 0.038 0.000 1.160 79 P CA 1.013 64.139 63.100 0.042 0.000 0.777 79 P CB 0.296 32.008 31.700 0.019 0.000 0.814 80 Q N -0.163 119.663 119.800 0.044 0.000 2.222 80 Q HA 0.289 4.629 4.340 -0.000 0.000 0.206 80 Q C 0.251 176.287 176.000 0.061 0.000 0.877 80 Q CA -0.314 55.508 55.803 0.033 0.000 0.958 80 Q CB -0.286 28.459 28.738 0.011 0.000 1.075 80 Q HN 0.020 nan 8.270 nan 0.000 0.483 81 A N 1.044 123.916 122.820 0.087 0.000 2.248 81 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 81 A C -0.183 177.467 177.584 0.109 0.000 1.101 81 A CA 0.021 52.139 52.037 0.134 0.000 0.875 81 A CB 1.008 20.080 19.000 0.119 0.000 1.207 81 A HN 0.396 nan 8.150 nan 0.000 0.504 82 T N -1.414 113.210 114.554 0.116 0.000 2.841 82 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 82 T C -0.783 173.938 174.700 0.034 0.000 0.991 82 T CA -0.537 61.608 62.100 0.076 0.000 0.966 82 T CB 0.777 69.707 68.868 0.104 0.000 0.962 82 T HN 0.555 nan 8.240 nan 0.000 0.438 83 V N 4.695 124.623 119.914 0.024 0.000 2.607 83 V HA 0.455 4.575 4.120 -0.000 0.000 0.289 83 V C -0.041 176.064 176.094 0.019 0.000 1.053 83 V CA -0.722 61.587 62.300 0.015 0.000 0.996 83 V CB 1.227 33.053 31.823 0.005 0.000 0.995 83 V HN 0.946 nan 8.190 nan 0.000 0.476 84 N N 4.350 123.066 118.700 0.027 0.000 2.448 84 N HA 0.339 5.079 4.740 -0.000 0.000 0.279 84 N C -0.638 174.916 175.510 0.074 0.000 1.025 84 N CA -0.712 52.360 53.050 0.037 0.000 0.898 84 N CB 2.119 40.622 38.487 0.026 0.000 1.303 84 N HN 0.478 nan 8.380 nan 0.000 0.495 85 R N 2.395 122.940 120.500 0.076 0.000 2.893 85 R HA 0.191 4.531 4.340 -0.000 0.000 0.243 85 R C -0.388 176.025 176.300 0.189 0.000 1.481 85 R CA -0.385 55.807 56.100 0.154 0.000 1.250 85 R CB -0.221 30.078 30.300 -0.002 0.000 1.213 85 R HN 0.409 nan 8.270 nan 0.000 0.609 86 I N 2.875 123.553 120.570 0.180 0.000 2.363 86 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 86 I C -0.044 176.111 176.117 0.063 0.000 1.075 86 I CA -0.430 60.920 61.300 0.083 0.000 1.333 86 I CB 0.728 38.734 38.000 0.010 0.000 1.415 86 I HN 0.428 nan 8.210 nan 0.000 0.502 87 D N 5.790 126.237 120.400 0.078 0.000 2.649 87 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 87 D C 0.208 176.520 176.300 0.021 0.000 1.112 87 D CA -0.304 53.725 54.000 0.048 0.000 0.850 87 D CB 1.005 41.891 40.800 0.143 0.000 1.399 87 D HN 0.331 nan 8.370 nan 0.000 0.503 88 N N 3.201 121.879 118.700 -0.036 0.000 2.727 88 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 88 N C -0.290 175.352 175.510 0.219 0.000 1.048 88 N CA 1.038 54.128 53.050 0.066 0.000 0.714 88 N CB -1.144 37.409 38.487 0.111 0.000 0.959 88 N HN 0.644 nan 8.380 nan 0.000 0.544 89 Y N -3.542 116.761 120.300 0.005 0.000 4.782 89 Y HA -0.357 4.193 4.550 -0.000 0.000 0.273 89 Y C 0.810 176.717 175.900 0.013 0.000 0.984 89 Y CA 1.826 59.929 58.100 0.004 0.000 1.897 89 Y CB -1.291 37.169 38.460 0.001 0.000 1.230 89 Y HN 0.492 nan 8.280 nan 0.000 0.470 90 E N 0.629 120.918 120.200 0.148 0.000 2.183 90 E HA 0.501 4.851 4.350 -0.000 0.000 0.271 90 E C -0.422 176.223 176.600 0.075 0.000 0.919 90 E CA -0.671 55.790 56.400 0.102 0.000 0.781 90 E CB 1.776 31.529 29.700 0.089 0.000 1.140 90 E HN 0.101 nan 8.360 nan 0.000 0.402 91 V N 6.317 126.268 119.914 0.063 0.000 2.452 91 V HA -0.035 4.085 4.120 -0.000 0.000 0.286 91 V C 0.775 176.898 176.094 0.049 0.000 0.995 91 V CA 0.928 63.261 62.300 0.054 0.000 1.116 91 V CB 0.562 32.412 31.823 0.045 0.000 0.954 91 V HN 0.668 nan 8.190 nan 0.000 0.473 92 V N 4.638 124.583 119.914 0.051 0.000 2.992 92 V HA 0.632 4.752 4.120 -0.000 0.000 0.250 92 V C 0.901 177.004 176.094 0.014 0.000 1.090 92 V CA 1.152 63.474 62.300 0.036 0.000 1.101 92 V CB -0.290 31.561 31.823 0.045 0.000 0.743 92 V HN 1.371 nan 8.190 nan 0.000 0.468 93 G N 0.097 108.904 108.800 0.013 0.000 2.752 93 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 93 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 93 G C -1.617 173.286 174.900 0.004 0.000 1.434 93 G CA -0.753 44.346 45.100 -0.003 0.000 1.004 93 G HN 0.289 nan 8.290 nan 0.000 0.560 94 K N 1.098 121.502 120.400 0.007 0.000 2.367 94 K HA 0.636 4.956 4.320 -0.000 0.000 0.263 94 K C 0.363 176.968 176.600 0.009 0.000 1.000 94 K CA -0.430 55.866 56.287 0.014 0.000 0.891 94 K CB 0.871 33.386 32.500 0.024 0.000 1.117 94 K HN 0.654 nan 8.250 nan 0.000 0.443 95 S N 3.009 118.713 115.700 0.006 0.000 2.739 95 S HA 0.684 5.154 4.470 -0.000 0.000 0.306 95 S C -0.690 173.917 174.600 0.012 0.000 1.115 95 S CA -1.032 57.168 58.200 0.000 0.000 0.985 95 S CB 1.613 64.803 63.200 -0.016 0.000 1.133 95 S HN 0.703 nan 8.310 nan 0.000 0.541 96 R N -0.043 120.462 120.500 0.008 0.000 2.651 96 R HA 0.552 4.892 4.340 -0.000 0.000 0.278 96 R C -3.310 172.993 176.300 0.006 0.000 1.010 96 R CA -1.547 54.562 56.100 0.015 0.000 0.896 96 R CB 1.403 31.715 30.300 0.020 0.000 1.211 96 R HN 0.471 nan 8.270 nan 0.000 0.456 97 P HA 0.038 nan 4.420 nan 0.000 0.269 97 P C -0.853 176.449 177.300 0.004 0.000 1.263 97 P CA 0.035 63.137 63.100 0.004 0.000 0.813 97 P CB 0.985 32.695 31.700 0.017 0.000 0.868 98 S N 4.265 119.964 115.700 -0.003 0.000 2.525 98 S HA 0.344 4.813 4.470 -0.000 0.000 0.290 98 S C -0.049 174.548 174.600 -0.005 0.000 1.152 98 S CA -0.937 57.260 58.200 -0.005 0.000 1.072 98 S CB 0.743 63.939 63.200 -0.007 0.000 1.027 98 S HN 0.313 nan 8.310 nan 0.000 0.500 99 L N 4.976 126.193 121.223 -0.011 0.000 2.499 99 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 99 L C -2.019 174.849 176.870 -0.003 0.000 1.195 99 L CA -0.589 54.243 54.840 -0.014 0.000 0.882 99 L CB 0.012 42.052 42.059 -0.032 0.000 1.133 99 L HN 0.631 nan 8.230 nan 0.000 0.483 100 P HA 0.259 nan 4.420 nan 0.000 0.283 100 P C -0.149 177.165 177.300 0.024 0.000 1.278 100 P CA -0.513 62.600 63.100 0.021 0.000 0.834 100 P CB 0.864 32.589 31.700 0.041 0.000 1.150 101 E N 0.316 120.531 120.200 0.026 0.000 2.017 101 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 101 E C 0.810 177.435 176.600 0.043 0.000 0.997 101 E CA 1.504 57.919 56.400 0.025 0.000 0.804 101 E CB 0.010 29.722 29.700 0.020 0.000 0.757 101 E HN 0.481 nan 8.360 nan 0.000 0.448 102 R N -0.094 120.443 120.500 0.062 0.000 2.692 102 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 102 R C -1.056 175.319 176.300 0.125 0.000 1.030 102 R CA -0.648 55.509 56.100 0.096 0.000 0.882 102 R CB 0.556 30.900 30.300 0.073 0.000 1.250 102 R HN 0.053 nan 8.270 nan 0.000 0.465 103 I N 3.195 123.876 120.570 0.185 0.000 2.503 103 I HA 0.249 4.419 4.170 -0.000 0.000 0.277 103 I C -0.805 175.454 176.117 0.237 0.000 1.078 103 I CA -0.340 61.086 61.300 0.210 0.000 1.184 103 I CB 0.700 38.835 38.000 0.225 0.000 1.353 103 I HN 0.578 nan 8.210 nan 0.000 0.490 104 D N 5.786 126.289 120.400 0.171 0.000 2.312 104 D HA -0.074 4.566 4.640 -0.000 0.000 0.244 104 D C 0.823 177.222 176.300 0.165 0.000 1.328 104 D CA 0.123 54.213 54.000 0.150 0.000 0.965 104 D CB 0.317 41.179 40.800 0.104 0.000 1.140 104 D HN 0.619 nan 8.370 nan 0.000 0.523 105 N N -0.177 118.607 118.700 0.139 0.000 1.874 105 N HA -0.196 4.544 4.740 -0.000 0.000 0.333 105 N C -0.305 175.263 175.510 0.097 0.000 1.214 105 N CA 0.667 53.787 53.050 0.116 0.000 0.856 105 N CB -0.338 38.201 38.487 0.086 0.000 1.109 105 N HN 0.407 nan 8.380 nan 0.000 0.525 106 V N -0.554 119.412 119.914 0.088 0.000 5.687 106 V HA 0.164 4.283 4.120 -0.000 0.000 0.406 106 V C -0.999 175.106 176.094 0.019 0.000 1.312 106 V CA -0.740 61.566 62.300 0.008 0.000 2.247 106 V CB -1.756 30.018 31.823 -0.082 0.000 0.116 106 V HN 0.499 nan 8.190 nan 0.000 0.470 107 L N 0.910 122.185 121.223 0.086 0.000 2.905 107 L HA 0.515 4.855 4.340 -0.000 0.000 0.260 107 L C -0.741 176.281 176.870 0.253 0.000 0.933 107 L CA -0.491 54.399 54.840 0.084 0.000 1.034 107 L CB 2.120 44.200 42.059 0.036 0.000 1.550 107 L HN 0.224 nan 8.230 nan 0.000 0.480 108 V N 2.076 122.057 119.914 0.113 0.000 2.383 108 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 108 V C 0.586 176.846 176.094 0.277 0.000 1.036 108 V CA -0.613 61.797 62.300 0.184 0.000 0.889 108 V CB 1.516 33.350 31.823 0.018 0.000 0.985 108 V HN 0.884 nan 8.190 nan 0.000 0.459 109 C N 9.516 129.133 119.300 0.529 0.000 2.517 109 C HA 0.110 4.570 4.460 -0.000 0.000 0.403 109 C C 0.082 175.163 174.990 0.152 0.000 1.467 109 C CA -0.586 58.690 59.018 0.431 0.000 1.542 109 C CB 0.023 27.915 27.740 0.254 0.000 2.482 109 C HN 0.848 nan 8.230 nan 0.000 0.610 110 P HA -0.071 nan 4.420 nan 0.000 0.233 110 P C 0.098 177.378 177.300 -0.034 0.000 1.167 110 P CA 0.779 63.764 63.100 -0.191 0.000 0.770 110 P CB -0.242 31.193 31.700 -0.442 0.000 0.837 111 N N 0.393 119.097 118.700 0.007 0.000 2.431 111 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 111 N C 0.950 176.482 175.510 0.036 0.000 1.184 111 N CA 0.354 53.458 53.050 0.091 0.000 0.943 111 N CB 0.275 38.866 38.487 0.173 0.000 1.080 111 N HN -0.240 nan 8.380 nan 0.000 0.477 112 S N 2.938 118.684 115.700 0.077 0.000 2.383 112 S HA -0.106 4.363 4.470 -0.000 0.000 0.227 112 S C 1.139 175.742 174.600 0.005 0.000 1.026 112 S CA 0.770 59.031 58.200 0.102 0.000 0.981 112 S CB -0.265 62.988 63.200 0.089 0.000 0.818 112 S HN 0.735 nan 8.310 nan 0.000 0.472 113 N N 0.689 119.380 118.700 -0.015 0.000 2.413 113 N HA 0.074 4.814 4.740 -0.000 0.000 0.207 113 N C -0.374 175.076 175.510 -0.099 0.000 1.206 113 N CA -0.090 52.938 53.050 -0.038 0.000 0.832 113 N CB -0.279 38.204 38.487 -0.006 0.000 1.037 113 N HN 0.250 nan 8.380 nan 0.000 0.467 114 C N -0.018 119.147 119.300 -0.225 0.000 2.593 114 C HA 0.252 4.712 4.460 -0.000 0.000 0.409 114 C C 2.122 176.913 174.990 -0.332 0.000 1.304 114 C CA -0.796 58.052 59.018 -0.282 0.000 2.007 114 C CB -0.843 26.673 27.740 -0.374 0.000 2.614 114 C HN 0.537 nan 8.230 nan 0.000 0.585 115 I N 4.327 124.754 120.570 -0.238 0.000 2.830 115 I HA -0.069 4.101 4.170 -0.000 0.000 0.263 115 I C 2.366 178.298 176.117 -0.308 0.000 1.230 115 I CA 1.913 63.076 61.300 -0.229 0.000 1.480 115 I CB 0.104 37.988 38.000 -0.194 0.000 1.095 115 I HN 0.867 nan 8.210 nan 0.000 0.455 116 S N -1.340 114.109 115.700 -0.419 0.000 2.537 116 S HA -0.183 4.287 4.470 -0.000 0.000 0.240 116 S C 1.696 176.282 174.600 -0.024 0.000 0.981 116 S CA 1.103 59.082 58.200 -0.367 0.000 0.948 116 S CB -0.984 62.055 63.200 -0.269 0.000 0.759 116 S HN 0.662 nan 8.310 nan 0.000 0.531 117 H N 0.826 119.825 119.070 -0.119 0.000 2.337 117 H HA 0.329 4.885 4.556 -0.000 0.000 0.311 117 H C 2.709 177.997 175.328 -0.067 0.000 1.054 117 H CA 0.378 56.384 56.048 -0.069 0.000 1.385 117 H CB -0.262 29.473 29.762 -0.045 0.000 1.437 117 H HN 0.498 nan 8.280 nan 0.000 0.553 118 A N 1.750 124.611 122.820 0.069 0.000 1.841 118 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 118 A C 1.139 178.714 177.584 -0.016 0.000 1.199 118 A CA 1.120 53.164 52.037 0.012 0.000 0.621 118 A CB -0.280 18.714 19.000 -0.010 0.000 0.835 118 A HN 0.308 nan 8.150 nan 0.000 0.445 119 E N 0.346 120.516 120.200 -0.050 0.000 2.373 119 E HA 0.250 4.599 4.350 -0.000 0.000 0.263 119 E C -2.396 174.171 176.600 -0.055 0.000 1.073 119 E CA -1.809 54.555 56.400 -0.061 0.000 0.894 119 E CB 0.078 29.720 29.700 -0.096 0.000 1.008 119 E HN 0.289 nan 8.360 nan 0.000 0.420 120 P HA 0.100 nan 4.420 nan 0.000 0.251 120 P C -0.629 176.661 177.300 -0.016 0.000 1.718 120 P CA -0.145 62.943 63.100 -0.020 0.000 1.119 120 P CB 0.081 31.776 31.700 -0.010 0.000 1.762 121 V N -0.050 119.849 119.914 -0.024 0.000 3.114 121 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 121 V C -0.119 176.003 176.094 0.047 0.000 1.168 121 V CA -1.159 61.148 62.300 0.011 0.000 1.015 121 V CB 1.781 33.597 31.823 -0.012 0.000 1.050 121 V HN 0.264 nan 8.190 nan 0.000 0.433 122 S N 2.034 117.790 115.700 0.094 0.000 2.499 122 S HA 0.443 4.913 4.470 -0.000 0.000 0.275 122 S C 0.555 175.251 174.600 0.160 0.000 1.257 122 S CA 0.167 58.431 58.200 0.106 0.000 1.050 122 S CB 0.838 64.094 63.200 0.093 0.000 0.937 122 S HN 1.673 nan 8.310 nan 0.000 0.490 123 S N 2.811 118.603 115.700 0.154 0.000 2.540 123 S HA 0.252 4.722 4.470 -0.000 0.000 0.272 123 S C 0.107 174.790 174.600 0.139 0.000 1.357 123 S CA -0.149 58.158 58.200 0.178 0.000 1.011 123 S CB 0.434 63.782 63.200 0.247 0.000 0.852 123 S HN 0.877 nan 8.310 nan 0.000 0.535 124 S N 1.181 116.859 115.700 -0.037 0.000 2.581 124 S HA 0.524 4.994 4.470 -0.000 0.000 0.306 124 S C -1.906 172.491 174.600 -0.337 0.000 1.080 124 S CA -0.745 57.428 58.200 -0.045 0.000 0.925 124 S CB -0.093 63.073 63.200 -0.057 0.000 1.128 124 S HN 0.609 nan 8.310 nan 0.000 0.451 125 F N 2.509 122.510 119.950 0.085 0.000 2.532 125 F HA 0.795 5.322 4.527 -0.001 0.000 0.321 125 F C 0.583 176.416 175.800 0.054 0.000 1.089 125 F CA -0.672 57.383 58.000 0.091 0.000 0.926 125 F CB 1.857 40.938 39.000 0.136 0.000 1.168 125 F HN 0.672 nan 8.300 nan 0.000 0.459 126 A N 2.082 125.011 122.820 0.182 0.000 2.327 126 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 126 A C -0.639 177.021 177.584 0.128 0.000 1.127 126 A CA -0.532 51.572 52.037 0.112 0.000 0.810 126 A CB 0.434 19.461 19.000 0.045 0.000 1.066 126 A HN 0.567 nan 8.150 nan 0.000 0.492 127 V N 2.016 121.980 119.914 0.083 0.000 2.617 127 V HA 0.715 4.835 4.120 -0.000 0.000 0.298 127 V C 0.391 176.493 176.094 0.013 0.000 1.048 127 V CA -0.554 61.775 62.300 0.049 0.000 0.964 127 V CB 1.342 33.183 31.823 0.029 0.000 1.004 127 V HN 1.000 nan 8.190 nan 0.000 0.466 128 R N 1.685 122.178 120.500 -0.012 0.000 2.604 128 R HA 0.409 4.748 4.340 -0.000 0.000 0.270 128 R C -0.926 175.344 176.300 -0.050 0.000 1.052 128 R CA -0.927 55.159 56.100 -0.023 0.000 0.902 128 R CB 1.634 31.927 30.300 -0.011 0.000 1.233 128 R HN 0.658 nan 8.270 nan 0.000 0.455 129 K N 3.564 123.936 120.400 -0.047 0.000 2.083 129 K HA 0.107 4.427 4.320 -0.000 0.000 0.246 129 K C 1.111 177.688 176.600 -0.038 0.000 1.160 129 K CA -0.058 56.197 56.287 -0.053 0.000 1.060 129 K CB 0.157 32.631 32.500 -0.043 0.000 1.417 129 K HN 0.386 nan 8.250 nan 0.000 0.329 130 R N 1.336 121.813 120.500 -0.038 0.000 2.187 130 R HA -0.134 4.206 4.340 -0.000 0.000 0.215 130 R C 0.988 177.277 176.300 -0.017 0.000 1.106 130 R CA 2.158 58.245 56.100 -0.021 0.000 0.869 130 R CB -0.221 30.073 30.300 -0.010 0.000 0.789 130 R HN 0.607 nan 8.270 nan 0.000 0.447 131 A N 0.074 122.887 122.820 -0.013 0.000 1.878 131 A HA 0.045 4.365 4.320 -0.000 0.000 0.188 131 A C 0.969 178.548 177.584 -0.009 0.000 2.104 131 A CA 0.296 52.328 52.037 -0.008 0.000 1.140 131 A CB -0.265 18.735 19.000 -0.001 0.000 1.057 131 A HN 0.633 nan 8.150 nan 0.000 0.646 132 N N 0.584 119.285 118.700 0.001 0.000 2.235 132 N HA 0.101 4.841 4.740 -0.000 0.000 0.209 132 N C -0.945 174.573 175.510 0.013 0.000 1.122 132 N CA 0.618 53.673 53.050 0.007 0.000 0.845 132 N CB 0.557 39.053 38.487 0.016 0.000 1.004 132 N HN 0.568 nan 8.380 nan 0.000 0.499 133 D N -0.188 120.208 120.400 -0.007 0.000 2.769 133 D HA 0.242 4.882 4.640 -0.000 0.000 0.309 133 D C -1.140 175.092 176.300 -0.114 0.000 1.315 133 D CA -0.651 53.329 54.000 -0.032 0.000 0.780 133 D CB 0.329 41.193 40.800 0.106 0.000 1.312 133 D HN -0.116 nan 8.370 nan 0.000 0.437 134 I N 0.623 121.006 120.570 -0.311 0.000 2.428 134 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 134 I C 0.506 176.576 176.117 -0.079 0.000 1.019 134 I CA -0.175 60.947 61.300 -0.298 0.000 1.351 134 I CB 1.340 38.971 38.000 -0.614 0.000 1.412 134 I HN 0.591 nan 8.210 nan 0.000 0.513 135 A N 7.300 130.104 122.820 -0.028 0.000 2.337 135 A HA 0.818 5.138 4.320 -0.000 0.000 0.329 135 A C -0.868 176.759 177.584 0.072 0.000 1.146 135 A CA -0.567 51.491 52.037 0.036 0.000 0.800 135 A CB 0.789 19.797 19.000 0.013 0.000 1.220 135 A HN 0.647 nan 8.150 nan 0.000 0.472 136 L N 1.915 123.227 121.223 0.148 0.000 2.349 136 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 136 L C -0.170 176.938 176.870 0.397 0.000 0.996 136 L CA -0.481 54.520 54.840 0.269 0.000 0.825 136 L CB 1.903 44.075 42.059 0.188 0.000 1.243 136 L HN 0.825 nan 8.230 nan 0.000 0.412 137 K N 3.400 124.009 120.400 0.349 0.000 2.389 137 K HA 0.261 4.581 4.320 -0.000 0.000 0.261 137 K C -0.429 176.272 176.600 0.169 0.000 1.014 137 K CA -0.472 55.922 56.287 0.179 0.000 0.920 137 K CB 1.223 33.742 32.500 0.032 0.000 1.149 137 K HN 0.648 nan 8.250 nan 0.000 0.444 138 C N 5.156 124.555 119.300 0.165 0.000 2.596 138 C HA 0.017 4.477 4.460 -0.000 0.000 0.414 138 C C 1.912 176.770 174.990 -0.220 0.000 1.396 138 C CA 0.054 58.916 59.018 -0.259 0.000 1.698 138 C CB -0.261 27.475 27.740 -0.006 0.000 2.572 138 C HN 1.082 nan 8.230 nan 0.000 0.604 139 K N 3.198 123.376 120.400 -0.370 0.000 2.113 139 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 139 K C 1.040 177.366 176.600 -0.458 0.000 1.047 139 K CA 2.246 58.271 56.287 -0.438 0.000 0.928 139 K CB -0.153 31.954 32.500 -0.655 0.000 0.716 139 K HN 0.910 nan 8.250 nan 0.000 0.446 140 Y N 0.142 120.368 120.300 -0.123 0.000 2.197 140 Y HA -0.163 4.387 4.550 -0.000 0.000 0.281 140 Y C 2.827 178.690 175.900 -0.062 0.000 1.099 140 Y CA 1.111 59.161 58.100 -0.084 0.000 1.092 140 Y CB -1.036 37.368 38.460 -0.093 0.000 1.028 140 Y HN 0.268 nan 8.280 nan 0.000 0.489 141 C N -0.010 119.373 119.300 0.138 0.000 2.419 141 C HA -0.043 4.417 4.460 -0.000 0.000 0.283 141 C C 1.264 176.272 174.990 0.029 0.000 1.373 141 C CA 0.541 59.603 59.018 0.074 0.000 1.781 141 C CB -1.391 26.404 27.740 0.091 0.000 1.886 141 C HN 0.751 nan 8.230 nan 0.000 0.520 142 E N -1.309 118.891 120.200 -0.000 0.000 3.628 142 E HA -0.158 4.192 4.350 -0.000 0.000 0.309 142 E C -0.709 175.839 176.600 -0.087 0.000 0.839 142 E CA 0.698 57.071 56.400 -0.045 0.000 1.123 142 E CB -0.687 28.989 29.700 -0.040 0.000 1.568 142 E HN 0.602 nan 8.360 nan 0.000 0.440 143 K N 1.597 121.936 120.400 -0.101 0.000 2.234 143 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 143 K C 0.097 176.219 176.600 -0.796 0.000 1.039 143 K CA -0.078 56.016 56.287 -0.321 0.000 0.928 143 K CB 0.898 33.306 32.500 -0.153 0.000 1.039 143 K HN 0.307 nan 8.250 nan 0.000 0.470 144 E N 2.998 122.728 120.200 -0.783 0.000 2.195 144 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 144 E C -1.110 175.003 176.600 -0.811 0.000 0.923 144 E CA -0.749 55.226 56.400 -0.708 0.000 0.790 144 E CB 0.953 30.512 29.700 -0.234 0.000 1.155 144 E HN 0.305 nan 8.360 nan 0.000 0.402 145 F N 0.204 120.213 119.950 0.100 0.000 2.601 145 F HA 0.321 4.848 4.527 -0.000 0.000 0.309 145 F C 0.061 175.887 175.800 0.044 0.000 1.089 145 F CA -1.363 56.676 58.000 0.066 0.000 0.940 145 F CB 1.717 40.757 39.000 0.067 0.000 1.273 145 F HN 0.506 nan 8.300 nan 0.000 0.450 146 S N -1.018 114.817 115.700 0.225 0.000 2.554 146 S HA -0.100 4.370 4.470 -0.000 0.000 0.290 146 S C 0.546 175.242 174.600 0.159 0.000 1.309 146 S CA 0.265 58.562 58.200 0.163 0.000 1.047 146 S CB -0.131 63.139 63.200 0.116 0.000 0.828 146 S HN 0.991 nan 8.310 nan 0.000 0.509 147 H N 0.116 119.174 119.070 -0.020 0.000 2.543 147 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 147 H C 0.908 176.184 175.328 -0.086 0.000 1.005 147 H CA 0.463 56.462 56.048 -0.082 0.000 1.146 147 H CB -0.390 29.300 29.762 -0.121 0.000 1.353 147 H HN 0.632 nan 8.280 nan 0.000 0.595 148 N N -0.469 118.098 118.700 -0.221 0.000 2.368 148 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 148 N C 1.330 176.773 175.510 -0.110 0.000 1.076 148 N CA 0.438 53.348 53.050 -0.232 0.000 0.889 148 N CB 0.865 39.261 38.487 -0.151 0.000 1.040 148 N HN 0.208 nan 8.380 nan 0.000 0.463 149 V N 0.124 120.004 119.914 -0.057 0.000 3.085 149 V HA 0.210 4.330 4.120 -0.000 0.000 0.245 149 V C 0.317 176.355 176.094 -0.094 0.000 1.114 149 V CA 0.196 62.471 62.300 -0.043 0.000 1.108 149 V CB 0.373 32.206 31.823 0.017 0.000 0.798 149 V HN -0.105 nan 8.190 nan 0.000 0.471 150 V N 2.025 121.862 119.914 -0.127 0.000 2.763 150 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 150 V C 0.183 176.165 176.094 -0.187 0.000 1.059 150 V CA 0.554 62.711 62.300 -0.239 0.000 1.138 150 V CB 1.021 32.635 31.823 -0.348 0.000 0.940 150 V HN 0.339 nan 8.190 nan 0.000 0.489 151 L N 3.963 125.080 121.223 -0.176 0.000 2.313 151 L HA 0.934 5.273 4.340 -0.000 0.000 0.268 151 L C -0.004 176.796 176.870 -0.117 0.000 1.010 151 L CA -0.333 54.433 54.840 -0.123 0.000 0.814 151 L CB 1.872 43.871 42.059 -0.100 0.000 1.304 151 L HN 0.776 nan 8.230 nan 0.000 0.441 152 A N 1.690 124.450 122.820 -0.101 0.000 2.469 152 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 152 A C -0.818 176.704 177.584 -0.103 0.000 1.098 152 A CA -0.866 51.113 52.037 -0.096 0.000 0.737 152 A CB 1.165 20.096 19.000 -0.115 0.000 1.312 152 A HN 0.711 nan 8.150 nan 0.000 0.414 153 N N 0.000 118.647 118.700 -0.088 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 153 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667