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 2act_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSYVDWRSA GAVVDIKSQG EcGGXWAFSA IATVEGINKI TSGSLISLSE DATA SEQUENCE QELIDcGRTQ NTRGcDGGYI TDGFQFIIND GGINTEENYP YTAQDGDcDV DATA SEQUENCE ALQDQKYVTI DTYENVPYNN EWALQTAVTY QPVSVALDAA GDAFKQYASG DATA SEQUENCE IFTGPcGTAV DHAIVIVGYG TEGGVDYWIV KNSWDTTWGE EGYMRILRNV DATA SEQUENCE GGAGTcGIAT MPSYPVKY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.916 176.870 0.076 0.000 1.165 1 L CA 0.000 54.872 54.840 0.053 0.000 0.813 1 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 2 P HA 0.225 nan 4.420 nan 0.000 0.272 2 P C 0.371 177.743 177.300 0.119 0.000 1.240 2 P CA -0.468 62.652 63.100 0.033 0.000 0.791 2 P CB 0.655 32.312 31.700 -0.072 0.000 0.978 3 S N -1.508 114.241 115.700 0.082 0.000 2.524 3 S HA 0.084 4.554 4.470 -0.000 0.000 0.216 3 S C 0.113 174.791 174.600 0.130 0.000 0.987 3 S CA -0.032 58.246 58.200 0.129 0.000 0.909 3 S CB -0.453 62.789 63.200 0.070 0.000 0.781 3 S HN 0.568 nan 8.310 nan 0.000 0.521 4 Y N 0.292 120.476 120.300 -0.193 0.000 2.457 4 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 4 Y C -1.645 173.900 175.900 -0.591 0.000 0.994 4 Y CA -1.024 56.861 58.100 -0.358 0.000 1.031 4 Y CB 1.954 40.288 38.460 -0.210 0.000 1.246 4 Y HN -0.051 nan 8.280 nan 0.000 0.449 5 V N 5.099 124.123 119.914 -1.484 0.000 2.733 5 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 5 V C -1.697 173.643 176.094 -1.258 0.000 1.084 5 V CA -0.694 60.848 62.300 -1.264 0.000 0.905 5 V CB 1.963 33.064 31.823 -1.203 0.000 1.010 5 V HN 0.756 nan 8.190 nan 0.000 0.424 6 D N 2.645 122.471 120.400 -0.956 0.000 2.375 6 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 6 D C 0.066 176.121 176.300 -0.408 0.000 1.361 6 D CA -0.434 53.220 54.000 -0.577 0.000 0.995 6 D CB 1.115 41.691 40.800 -0.374 0.000 1.312 6 D HN 0.474 nan 8.370 nan 0.000 0.576 7 W N 2.540 123.767 121.300 -0.122 0.000 2.468 7 W HA -0.001 4.659 4.660 -0.000 0.000 0.262 7 W C 2.118 178.623 176.519 -0.025 0.000 1.241 7 W CA 0.078 57.389 57.345 -0.056 0.000 1.232 7 W CB 0.187 29.634 29.460 -0.022 0.000 1.124 7 W HN 0.287 nan 8.180 nan 0.000 0.597 8 R N -0.140 120.432 120.500 0.120 0.000 2.115 8 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 8 R C 1.953 178.285 176.300 0.053 0.000 1.111 8 R CA 1.629 57.778 56.100 0.082 0.000 0.976 8 R CB -0.724 29.577 30.300 0.001 0.000 0.870 8 R HN 0.059 nan 8.270 nan 0.000 0.445 9 S N 0.441 116.144 115.700 0.004 0.000 2.555 9 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 9 S C 1.490 176.098 174.600 0.013 0.000 0.978 9 S CA 0.740 58.939 58.200 -0.002 0.000 0.934 9 S CB 0.476 63.663 63.200 -0.021 0.000 0.766 9 S HN 0.373 nan 8.310 nan 0.000 0.533 10 A N 0.578 123.434 122.820 0.060 0.000 2.430 10 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 10 A C 1.481 179.155 177.584 0.150 0.000 1.254 10 A CA 0.192 52.300 52.037 0.117 0.000 0.914 10 A CB -0.543 18.588 19.000 0.219 0.000 0.998 10 A HN 0.860 nan 8.150 nan 0.000 0.515 11 G N -1.409 107.466 108.800 0.125 0.000 2.179 11 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.257 11 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.257 11 G C 0.771 175.742 174.900 0.118 0.000 1.010 11 G CA 0.430 45.594 45.100 0.106 0.000 0.736 11 G HN 1.547 nan 8.290 nan 0.000 0.513 12 A N -0.888 122.033 122.820 0.168 0.000 2.423 12 A HA 0.683 5.003 4.320 -0.000 0.000 0.246 12 A C 0.575 178.219 177.584 0.100 0.000 1.278 12 A CA 0.731 52.841 52.037 0.121 0.000 0.903 12 A CB 0.654 19.733 19.000 0.131 0.000 0.997 12 A HN 1.019 nan 8.150 nan 0.000 0.510 13 V N 0.739 120.731 119.914 0.129 0.000 2.483 13 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 13 V C 0.033 176.199 176.094 0.121 0.000 1.027 13 V CA -0.744 61.638 62.300 0.136 0.000 0.855 13 V CB 1.550 33.497 31.823 0.206 0.000 0.995 13 V HN 0.085 nan 8.190 nan 0.000 0.424 14 V N 3.394 123.362 119.914 0.090 0.000 2.924 14 V HA 0.126 4.246 4.120 -0.000 0.000 0.305 14 V C 0.526 176.680 176.094 0.100 0.000 1.073 14 V CA -0.252 62.093 62.300 0.075 0.000 1.098 14 V CB 0.885 32.733 31.823 0.042 0.000 1.000 14 V HN 0.848 nan 8.190 nan 0.000 0.484 15 D N 2.062 122.517 120.400 0.092 0.000 2.419 15 D HA 0.084 4.724 4.640 -0.000 0.000 0.236 15 D C 0.356 176.701 176.300 0.074 0.000 1.165 15 D CA -0.089 53.974 54.000 0.106 0.000 0.882 15 D CB 0.349 41.201 40.800 0.087 0.000 1.201 15 D HN 0.158 nan 8.370 nan 0.000 0.443 16 I N 1.589 122.196 120.570 0.062 0.000 2.845 16 I HA -0.140 4.030 4.170 -0.000 0.000 0.296 16 I C 1.136 177.260 176.117 0.012 0.000 1.216 16 I CA 0.898 62.188 61.300 -0.016 0.000 1.438 16 I CB -0.252 37.723 38.000 -0.041 0.000 1.342 16 I HN 0.144 nan 8.210 nan 0.000 0.577 17 K N 3.317 123.713 120.400 -0.006 0.000 2.313 17 K HA 0.532 4.852 4.320 -0.000 0.000 0.235 17 K C -0.577 175.977 176.600 -0.078 0.000 1.035 17 K CA -0.717 55.583 56.287 0.022 0.000 0.868 17 K CB 1.739 34.326 32.500 0.145 0.000 1.232 17 K HN 0.493 nan 8.250 nan 0.000 0.459 18 S N 0.839 116.485 115.700 -0.090 0.000 2.707 18 S HA 0.052 4.522 4.470 -0.000 0.000 0.303 18 S C 0.240 174.683 174.600 -0.261 0.000 1.132 18 S CA -0.668 57.452 58.200 -0.133 0.000 1.046 18 S CB 0.979 64.184 63.200 0.009 0.000 1.004 18 S HN 0.686 nan 8.310 nan 0.000 0.483 19 Q N 3.829 123.342 119.800 -0.480 0.000 2.432 19 Q HA 0.362 4.702 4.340 -0.000 0.000 0.205 19 Q C 1.169 177.207 176.000 0.064 0.000 0.945 19 Q CA 0.469 55.982 55.803 -0.483 0.000 0.924 19 Q CB -0.264 27.936 28.738 -0.897 0.000 1.016 19 Q HN 1.016 nan 8.270 nan 0.000 0.503 20 G N 1.841 110.649 108.800 0.012 0.000 2.539 20 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.256 20 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.256 20 G C 0.086 174.976 174.900 -0.017 0.000 1.233 20 G CA 0.286 45.396 45.100 0.017 0.000 0.936 20 G HN 0.428 nan 8.290 nan 0.000 0.571 21 E N -0.810 119.384 120.200 -0.009 0.000 2.371 21 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 21 E C 1.575 178.186 176.600 0.017 0.000 1.012 21 E CA 0.409 56.796 56.400 -0.022 0.000 0.860 21 E CB 0.204 29.883 29.700 -0.033 0.000 0.811 21 E HN 0.622 nan 8.360 nan 0.000 0.502 22 c N 1.185 119.821 118.600 0.059 0.000 2.653 22 c HA 0.296 4.866 4.570 -0.000 0.000 0.421 22 c C 1.589 175.748 174.090 0.116 0.000 1.334 22 c CA -0.336 56.049 56.329 0.094 0.000 1.885 22 c CB -0.186 42.413 42.510 0.147 0.000 2.645 22 c HN 0.445 nan 8.230 nan 0.000 0.601 23 G N 5.126 113.995 108.800 0.116 0.000 3.581 23 G HA2 0.475 4.435 3.960 -0.000 0.000 0.255 23 G HA3 0.475 4.435 3.960 -0.000 0.000 0.255 23 G C 0.524 175.538 174.900 0.191 0.000 1.121 23 G CA 0.432 45.613 45.100 0.135 0.000 1.739 23 G HN 1.173 nan 8.290 nan 0.000 0.646 27 A N 1.464 123.571 122.820 -1.189 0.000 1.897 27 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 27 A C 1.802 178.974 177.584 -0.687 0.000 1.181 27 A CA 1.801 53.157 52.037 -1.136 0.000 0.620 27 A CB -1.251 16.829 19.000 -1.533 0.000 0.821 27 A HN 0.168 nan 8.150 nan 0.000 0.443 28 F N 0.300 119.917 119.950 -0.556 0.000 2.065 28 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 28 F C 3.067 178.682 175.800 -0.308 0.000 1.112 28 F CA 1.977 59.732 58.000 -0.408 0.000 1.212 28 F CB -0.413 38.351 39.000 -0.393 0.000 0.975 28 F HN 0.278 nan 8.300 nan 0.000 0.476 29 S N -0.290 115.325 115.700 -0.141 0.000 2.356 29 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 29 S C 2.236 176.758 174.600 -0.131 0.000 1.032 29 S CA 1.135 59.253 58.200 -0.137 0.000 1.005 29 S CB -0.606 62.494 63.200 -0.167 0.000 0.867 29 S HN 0.304 nan 8.310 nan 0.000 0.449 30 A N 1.881 124.559 122.820 -0.237 0.000 1.902 30 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 30 A C 2.131 179.701 177.584 -0.022 0.000 1.181 30 A CA 1.415 53.296 52.037 -0.260 0.000 0.623 30 A CB -0.699 18.016 19.000 -0.475 0.000 0.818 30 A HN 0.561 nan 8.150 nan 0.000 0.443 31 I N 0.066 120.548 120.570 -0.147 0.000 2.179 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 31 I C 2.988 179.071 176.117 -0.057 0.000 1.088 31 I CA 1.486 62.713 61.300 -0.122 0.000 1.357 31 I CB -1.600 36.236 38.000 -0.274 0.000 1.051 31 I HN 0.375 nan 8.210 nan 0.000 0.409 32 A N 0.948 123.731 122.820 -0.062 0.000 1.917 32 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 32 A C 2.406 179.995 177.584 0.009 0.000 1.182 32 A CA 2.938 54.964 52.037 -0.019 0.000 0.633 32 A CB -1.221 17.773 19.000 -0.009 0.000 0.819 32 A HN 0.578 nan 8.150 nan 0.000 0.448 33 T N -3.090 111.497 114.554 0.054 0.000 2.904 33 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 33 T C 1.652 176.368 174.700 0.027 0.000 1.059 33 T CA 1.293 63.428 62.100 0.059 0.000 1.137 33 T CB -0.554 68.403 68.868 0.150 0.000 0.879 33 T HN 0.068 nan 8.240 nan 0.000 0.467 34 V N 1.744 121.702 119.914 0.074 0.000 2.358 34 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 34 V C 2.747 178.836 176.094 -0.009 0.000 1.047 34 V CA 1.834 64.153 62.300 0.031 0.000 1.035 34 V CB -0.690 31.181 31.823 0.082 0.000 0.658 34 V HN 0.536 nan 8.190 nan 0.000 0.452 35 E N 0.366 120.561 120.200 -0.009 0.000 2.058 35 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 35 E C 2.316 178.893 176.600 -0.038 0.000 0.997 35 E CA 1.433 57.823 56.400 -0.016 0.000 0.801 35 E CB -0.561 29.132 29.700 -0.011 0.000 0.746 35 E HN 0.642 nan 8.360 nan 0.000 0.450 36 G N 1.191 109.951 108.800 -0.066 0.000 2.459 36 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 36 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 36 G C 1.583 176.372 174.900 -0.185 0.000 1.183 36 G CA 0.730 45.744 45.100 -0.144 0.000 0.776 36 G HN 0.174 nan 8.290 nan 0.000 0.552 37 I N 1.337 121.812 120.570 -0.158 0.000 2.394 37 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 37 I C 2.242 178.302 176.117 -0.096 0.000 1.136 37 I CA 1.253 62.463 61.300 -0.150 0.000 1.425 37 I CB -0.415 37.505 38.000 -0.133 0.000 1.079 37 I HN 0.224 nan 8.210 nan 0.000 0.425 38 N N 0.587 119.247 118.700 -0.066 0.000 2.120 38 N HA -0.280 4.460 4.740 -0.000 0.000 0.188 38 N C 1.922 177.417 175.510 -0.025 0.000 1.024 38 N CA 1.649 54.678 53.050 -0.034 0.000 0.852 38 N CB -0.192 38.287 38.487 -0.013 0.000 1.003 38 N HN 0.200 nan 8.380 nan 0.000 0.424 39 K N 0.776 121.157 120.400 -0.031 0.000 2.026 39 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 39 K C 1.826 178.422 176.600 -0.007 0.000 1.048 39 K CA 1.376 57.658 56.287 -0.009 0.000 0.929 39 K CB -0.640 31.860 32.500 0.001 0.000 0.713 39 K HN 0.319 nan 8.250 nan 0.000 0.439 40 I N 0.422 120.963 120.570 -0.048 0.000 2.163 40 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 40 I C 2.000 178.115 176.117 -0.002 0.000 1.085 40 I CA 1.901 63.182 61.300 -0.032 0.000 1.347 40 I CB -0.432 37.492 38.000 -0.125 0.000 1.044 40 I HN 0.265 nan 8.210 nan 0.000 0.408 41 T N -0.815 113.728 114.554 -0.019 0.000 2.852 41 T HA -0.050 4.300 4.350 -0.000 0.000 0.256 41 T C 1.972 176.678 174.700 0.011 0.000 1.038 41 T CA 1.519 63.617 62.100 -0.002 0.000 1.141 41 T CB 0.018 68.878 68.868 -0.013 0.000 0.869 41 T HN 0.224 nan 8.240 nan 0.000 0.439 42 S N -0.329 115.376 115.700 0.008 0.000 2.503 42 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 42 S C 1.850 176.463 174.600 0.021 0.000 0.999 42 S CA 0.566 58.776 58.200 0.017 0.000 0.914 42 S CB 0.215 63.425 63.200 0.017 0.000 0.782 42 S HN 0.714 nan 8.310 nan 0.000 0.520 43 G N 1.402 110.216 108.800 0.023 0.000 2.176 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 43 G C 0.045 174.962 174.900 0.028 0.000 0.979 43 G CA 0.229 45.347 45.100 0.030 0.000 0.641 43 G HN 0.538 nan 8.290 nan 0.000 0.530 44 S N -0.159 115.555 115.700 0.023 0.000 2.502 44 S HA 0.691 5.161 4.470 -0.000 0.000 0.304 44 S C -0.555 174.056 174.600 0.018 0.000 1.097 44 S CA -0.658 57.554 58.200 0.021 0.000 1.045 44 S CB 2.426 65.636 63.200 0.018 0.000 1.019 44 S HN 0.847 nan 8.310 nan 0.000 0.481 45 L N 4.441 125.676 121.223 0.021 0.000 2.264 45 L HA 0.640 4.980 4.340 -0.000 0.000 0.289 45 L C -1.244 175.634 176.870 0.015 0.000 1.044 45 L CA -0.094 54.758 54.840 0.020 0.000 0.807 45 L CB 0.132 42.210 42.059 0.032 0.000 1.192 45 L HN 0.651 nan 8.230 nan 0.000 0.425 46 I N 3.491 124.068 120.570 0.011 0.000 2.582 46 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 46 I C -0.222 175.899 176.117 0.006 0.000 1.066 46 I CA -0.639 60.665 61.300 0.006 0.000 1.053 46 I CB 2.182 40.187 38.000 0.009 0.000 1.241 46 I HN 0.528 nan 8.210 nan 0.000 0.421 47 S N 6.357 122.059 115.700 0.003 0.000 2.499 47 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 47 S C -0.463 174.130 174.600 -0.010 0.000 1.257 47 S CA -0.378 57.819 58.200 -0.006 0.000 1.050 47 S CB 0.144 63.344 63.200 0.001 0.000 0.937 47 S HN 0.376 nan 8.310 nan 0.000 0.490 48 L N 3.186 124.389 121.223 -0.034 0.000 2.332 48 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 48 L C 0.530 177.337 176.870 -0.105 0.000 1.016 48 L CA -0.876 53.942 54.840 -0.036 0.000 0.809 48 L CB 1.655 43.700 42.059 -0.024 0.000 1.280 48 L HN 0.519 nan 8.230 nan 0.000 0.447 49 S N -0.020 115.625 115.700 -0.093 0.000 2.430 49 S HA 0.088 4.558 4.470 -0.000 0.000 0.282 49 S C 0.678 175.078 174.600 -0.333 0.000 1.186 49 S CA -0.425 57.669 58.200 -0.176 0.000 1.060 49 S CB 0.384 63.505 63.200 -0.130 0.000 0.966 49 S HN 0.606 nan 8.310 nan 0.000 0.501 50 E N 3.179 123.097 120.200 -0.469 0.000 2.112 50 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 50 E C 1.909 178.220 176.600 -0.482 0.000 0.979 50 E CA 0.656 56.646 56.400 -0.683 0.000 0.814 50 E CB -0.102 28.823 29.700 -1.292 0.000 0.762 50 E HN 0.658 nan 8.360 nan 0.000 0.460 51 Q N 1.007 120.616 119.800 -0.318 0.000 2.135 51 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 51 Q C 1.932 177.530 176.000 -0.670 0.000 0.981 51 Q CA 1.888 57.496 55.803 -0.324 0.000 0.856 51 Q CB -0.100 28.537 28.738 -0.169 0.000 0.902 51 Q HN 0.406 nan 8.270 nan 0.000 0.425 52 E N -0.720 118.904 120.200 -0.960 0.000 2.110 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 52 E C 1.785 178.009 176.600 -0.627 0.000 0.988 52 E CA 1.095 56.929 56.400 -0.944 0.000 0.804 52 E CB -0.131 29.196 29.700 -0.621 0.000 0.745 52 E HN 0.442 nan 8.360 nan 0.000 0.458 53 L N 0.455 121.354 121.223 -0.541 0.000 2.056 53 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 53 L C 2.574 179.300 176.870 -0.240 0.000 1.078 53 L CA 0.843 55.392 54.840 -0.484 0.000 0.749 53 L CB -0.400 41.405 42.059 -0.423 0.000 0.901 53 L HN 0.250 nan 8.230 nan 0.000 0.433 54 I N 0.113 120.532 120.570 -0.251 0.000 2.163 54 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 54 I C 2.107 178.210 176.117 -0.024 0.000 1.085 54 I CA 1.463 62.743 61.300 -0.032 0.000 1.347 54 I CB -0.298 37.668 38.000 -0.058 0.000 1.044 54 I HN 0.281 nan 8.210 nan 0.000 0.408 55 D N -0.072 120.256 120.400 -0.120 0.000 2.137 55 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 55 D C 2.081 178.340 176.300 -0.069 0.000 0.970 55 D CA 1.196 55.164 54.000 -0.053 0.000 0.837 55 D CB -0.224 40.589 40.800 0.021 0.000 0.981 55 D HN 0.373 nan 8.370 nan 0.000 0.475 56 c N -0.013 118.469 118.600 -0.198 0.000 2.735 56 c HA 0.337 4.907 4.570 -0.000 0.000 0.271 56 c C 2.127 176.033 174.090 -0.308 0.000 1.281 56 c CA -0.052 56.160 56.329 -0.194 0.000 1.719 56 c CB -0.394 42.022 42.510 -0.157 0.000 2.024 56 c HN 0.333 nan 8.230 nan 0.000 0.566 57 G N 0.671 109.183 108.800 -0.479 0.000 3.448 57 G HA2 0.165 4.125 3.960 -0.000 0.000 0.261 57 G HA3 0.165 4.125 3.960 -0.000 0.000 0.261 57 G C 0.344 175.220 174.900 -0.040 0.000 1.173 57 G CA -0.360 44.569 45.100 -0.286 0.000 0.835 57 G HN 0.517 nan 8.290 nan 0.000 0.534 58 R N 0.575 121.057 120.500 -0.030 0.000 2.489 58 R HA 0.446 4.786 4.340 -0.000 0.000 0.287 58 R C -0.433 175.851 176.300 -0.028 0.000 1.053 58 R CA 0.386 56.463 56.100 -0.038 0.000 1.036 58 R CB 0.704 30.995 30.300 -0.016 0.000 0.966 58 R HN 0.093 nan 8.270 nan 0.000 0.432 59 T N 1.979 116.491 114.554 -0.070 0.000 3.159 59 T HA 0.144 4.494 4.350 -0.000 0.000 0.343 59 T C -0.519 174.138 174.700 -0.072 0.000 1.364 59 T CA -0.452 61.622 62.100 -0.044 0.000 1.102 59 T CB 0.818 69.677 68.868 -0.015 0.000 1.263 59 T HN 0.891 nan 8.240 nan 0.000 0.477 60 Q N 2.315 122.085 119.800 -0.051 0.000 2.146 60 Q HA -0.260 4.080 4.340 -0.000 0.000 0.412 60 Q C 0.161 176.128 176.000 -0.056 0.000 0.668 60 Q CA 1.943 57.713 55.803 -0.055 0.000 0.931 60 Q CB -1.085 27.610 28.738 -0.071 0.000 2.824 60 Q HN 0.733 nan 8.270 nan 0.000 0.873 61 N N 0.613 119.285 118.700 -0.047 0.000 2.314 61 N HA 0.077 4.817 4.740 -0.000 0.000 0.200 61 N C -0.688 174.783 175.510 -0.065 0.000 1.135 61 N CA 0.429 53.476 53.050 -0.006 0.000 0.835 61 N CB 0.621 39.160 38.487 0.087 0.000 0.989 61 N HN 0.199 nan 8.380 nan 0.000 0.478 62 T N 1.078 115.527 114.554 -0.175 0.000 2.801 62 T HA 0.352 4.702 4.350 -0.000 0.000 0.306 62 T C 0.498 174.996 174.700 -0.337 0.000 1.020 62 T CA -0.394 61.427 62.100 -0.465 0.000 0.948 62 T CB 0.914 69.388 68.868 -0.657 0.000 0.962 62 T HN -0.021 nan 8.240 nan 0.000 0.465 63 R N 2.975 123.319 120.500 -0.261 0.000 2.748 63 R HA 0.439 4.779 4.340 -0.000 0.000 0.283 63 R C 1.252 177.578 176.300 0.043 0.000 1.507 63 R CA -0.411 55.639 56.100 -0.082 0.000 1.666 63 R CB 0.806 31.070 30.300 -0.060 0.000 1.237 63 R HN 0.938 nan 8.270 nan 0.000 0.633 64 G N 0.626 109.540 108.800 0.189 0.000 2.634 64 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.309 64 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.309 64 G C 1.003 176.116 174.900 0.355 0.000 1.265 64 G CA 0.466 45.760 45.100 0.323 0.000 0.998 64 G HN 0.518 nan 8.290 nan 0.000 0.551 65 c N 0.759 119.476 118.600 0.195 0.000 2.449 65 c HA 0.113 4.683 4.570 -0.000 0.000 0.283 65 c C 2.241 176.410 174.090 0.132 0.000 1.453 65 c CA 1.062 57.489 56.329 0.162 0.000 1.779 65 c CB -1.158 41.408 42.510 0.094 0.000 1.779 65 c HN 0.608 nan 8.230 nan 0.000 0.546 66 D N 0.246 120.707 120.400 0.102 0.000 2.348 66 D HA 0.178 4.818 4.640 -0.000 0.000 0.216 66 D C 1.134 177.455 176.300 0.034 0.000 0.970 66 D CA 1.389 55.418 54.000 0.049 0.000 0.889 66 D CB 0.199 41.006 40.800 0.012 0.000 0.912 66 D HN 0.636 nan 8.370 nan 0.000 0.524 67 G N -1.249 107.605 108.800 0.091 0.000 2.459 67 G HA2 0.343 4.303 3.960 -0.000 0.000 0.685 67 G HA3 0.343 4.303 3.960 -0.000 0.000 0.685 67 G C -0.257 174.427 174.900 -0.359 0.000 1.303 67 G CA -0.569 44.521 45.100 -0.017 0.000 0.907 67 G HN 0.483 nan 8.290 nan 0.000 0.632 68 G N -1.325 107.078 108.800 -0.660 0.000 2.325 68 G HA2 0.663 4.623 3.960 -0.000 0.000 0.295 68 G HA3 0.663 4.623 3.960 -0.000 0.000 0.295 68 G C -1.976 172.295 174.900 -1.048 0.000 1.274 68 G CA -0.472 43.935 45.100 -1.156 0.000 0.857 68 G HN 1.224 nan 8.290 nan 0.000 0.499 69 Y N -0.170 119.768 120.300 -0.604 0.000 2.409 69 Y HA 0.482 5.032 4.550 0.000 0.000 0.343 69 Y C 1.728 177.522 175.900 -0.176 0.000 0.973 69 Y CA -0.713 57.222 58.100 -0.275 0.000 1.064 69 Y CB 1.980 40.285 38.460 -0.258 0.000 1.207 69 Y HN 0.430 nan 8.280 nan 0.000 0.452 70 I N 0.648 121.208 120.570 -0.016 0.000 2.143 70 I HA -0.389 3.781 4.170 -0.000 0.000 0.245 70 I C 2.345 178.142 176.117 -0.534 0.000 1.068 70 I CA 2.375 63.536 61.300 -0.232 0.000 1.326 70 I CB -0.463 37.369 38.000 -0.280 0.000 1.028 70 I HN 0.846 nan 8.210 nan 0.000 0.412 71 T N -2.480 111.838 114.554 -0.394 0.000 2.881 71 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 71 T C 1.499 176.011 174.700 -0.314 0.000 1.068 71 T CA 1.507 63.305 62.100 -0.503 0.000 1.131 71 T CB -0.397 68.234 68.868 -0.394 0.000 0.871 71 T HN 0.263 nan 8.240 nan 0.000 0.479 72 D N 1.345 121.647 120.400 -0.162 0.000 2.277 72 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 72 D C 2.326 178.649 176.300 0.038 0.000 0.962 72 D CA 1.012 54.970 54.000 -0.071 0.000 0.865 72 D CB -0.708 40.002 40.800 -0.151 0.000 0.939 72 D HN 0.587 nan 8.370 nan 0.000 0.510 73 G N 0.067 108.887 108.800 0.034 0.000 2.414 73 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 73 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 73 G C 1.580 176.541 174.900 0.101 0.000 1.188 73 G CA 0.111 45.295 45.100 0.140 0.000 0.783 73 G HN 0.258 nan 8.290 nan 0.000 0.537 74 F N 0.397 120.339 119.950 -0.013 0.000 2.126 74 F HA -0.130 4.397 4.527 0.000 0.000 0.299 74 F C 3.018 178.837 175.800 0.032 0.000 1.096 74 F CA 1.212 59.180 58.000 -0.053 0.000 1.255 74 F CB -0.088 38.740 39.000 -0.285 0.000 0.997 74 F HN 0.146 nan 8.300 nan 0.000 0.479 75 Q N 0.473 120.399 119.800 0.211 0.000 2.124 75 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 75 Q C 1.914 178.000 176.000 0.143 0.000 0.977 75 Q CA 1.659 57.580 55.803 0.196 0.000 0.850 75 Q CB -0.653 28.185 28.738 0.166 0.000 0.901 75 Q HN 0.464 nan 8.270 nan 0.000 0.429 76 F N 0.044 120.038 119.950 0.074 0.000 2.069 76 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 76 F C 1.663 177.499 175.800 0.060 0.000 1.113 76 F CA 1.731 59.768 58.000 0.061 0.000 1.214 76 F CB -0.323 38.719 39.000 0.070 0.000 0.978 76 F HN 0.110 nan 8.300 nan 0.000 0.474 77 I N 0.309 120.885 120.570 0.010 0.000 2.163 77 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 77 I C 2.424 178.452 176.117 -0.149 0.000 1.085 77 I CA 1.712 62.966 61.300 -0.077 0.000 1.347 77 I CB -0.602 37.469 38.000 0.118 0.000 1.044 77 I HN 0.210 nan 8.210 nan 0.000 0.408 78 I N 0.820 121.359 120.570 -0.052 0.000 2.127 78 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 78 I C 2.210 178.259 176.117 -0.114 0.000 1.075 78 I CA 1.565 62.835 61.300 -0.050 0.000 1.334 78 I CB -0.558 37.460 38.000 0.030 0.000 1.040 78 I HN 0.283 nan 8.210 nan 0.000 0.405 79 N N 0.483 119.094 118.700 -0.147 0.000 2.244 79 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 79 N C 1.473 176.839 175.510 -0.240 0.000 1.016 79 N CA 1.350 54.309 53.050 -0.153 0.000 0.866 79 N CB -0.448 37.970 38.487 -0.115 0.000 0.980 79 N HN 0.360 nan 8.380 nan 0.000 0.430 80 D N -0.725 119.402 120.400 -0.454 0.000 2.269 80 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 80 D C 1.003 177.158 176.300 -0.242 0.000 0.963 80 D CA 1.045 54.772 54.000 -0.454 0.000 0.864 80 D CB -0.128 40.108 40.800 -0.940 0.000 0.936 80 D HN 0.297 nan 8.370 nan 0.000 0.505 81 G N -1.461 107.221 108.800 -0.197 0.000 2.136 81 G HA2 0.024 3.984 3.960 -0.000 0.000 0.242 81 G HA3 0.024 3.984 3.960 -0.000 0.000 0.242 81 G C 0.635 175.472 174.900 -0.104 0.000 0.989 81 G CA 0.100 45.129 45.100 -0.119 0.000 0.682 81 G HN 1.007 nan 8.290 nan 0.000 0.522 82 G N -1.621 107.107 108.800 -0.120 0.000 2.369 82 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 82 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 82 G C -1.491 173.404 174.900 -0.009 0.000 1.301 82 G CA 0.065 45.129 45.100 -0.060 0.000 0.913 82 G HN 1.473 nan 8.290 nan 0.000 0.540 83 I N -0.188 120.408 120.570 0.044 0.000 2.894 83 I HA 0.656 4.826 4.170 -0.000 0.000 0.302 83 I C -0.643 175.553 176.117 0.130 0.000 1.188 83 I CA -0.974 60.397 61.300 0.117 0.000 1.014 83 I CB 2.281 40.355 38.000 0.123 0.000 1.242 83 I HN 0.687 nan 8.210 nan 0.000 0.430 84 N N 1.623 120.428 118.700 0.174 0.000 2.478 84 N HA 0.483 5.223 4.740 -0.000 0.000 0.275 84 N C -0.828 174.807 175.510 0.208 0.000 1.221 84 N CA -0.098 53.111 53.050 0.265 0.000 0.979 84 N CB 1.310 39.974 38.487 0.295 0.000 1.202 84 N HN 0.703 nan 8.380 nan 0.000 0.564 85 T N -1.872 112.816 114.554 0.223 0.000 2.874 85 T HA 0.192 4.542 4.350 -0.000 0.000 0.281 85 T C 1.126 175.880 174.700 0.090 0.000 0.994 85 T CA -0.292 61.873 62.100 0.108 0.000 1.015 85 T CB 1.153 70.045 68.868 0.040 0.000 1.028 85 T HN 0.509 nan 8.240 nan 0.000 0.523 86 E N 0.942 121.166 120.200 0.040 0.000 2.077 86 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 86 E C 2.547 179.189 176.600 0.070 0.000 0.989 86 E CA 2.223 58.644 56.400 0.036 0.000 0.800 86 E CB -0.805 28.898 29.700 0.005 0.000 0.746 86 E HN 0.898 nan 8.360 nan 0.000 0.452 87 E N 0.746 120.976 120.200 0.050 0.000 2.077 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 87 E C 1.833 178.472 176.600 0.064 0.000 0.989 87 E CA 1.672 58.100 56.400 0.046 0.000 0.800 87 E CB -1.061 28.648 29.700 0.016 0.000 0.746 87 E HN 0.329 nan 8.360 nan 0.000 0.452 88 N N -1.415 117.335 118.700 0.083 0.000 2.270 88 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 88 N C 0.064 175.658 175.510 0.141 0.000 1.016 88 N CA 0.846 53.957 53.050 0.101 0.000 0.870 88 N CB 0.090 38.660 38.487 0.139 0.000 0.979 88 N HN 0.638 nan 8.380 nan 0.000 0.431 89 Y N 1.429 121.753 120.300 0.040 0.000 2.592 89 Y HA 0.281 4.831 4.550 0.000 0.000 0.354 89 Y C -2.661 173.256 175.900 0.027 0.000 1.063 89 Y CA -2.360 55.758 58.100 0.031 0.000 1.205 89 Y CB 1.393 39.874 38.460 0.035 0.000 1.106 89 Y HN -0.058 nan 8.280 nan 0.000 0.649 90 P HA -0.020 nan 4.420 nan 0.000 0.274 90 P C -1.103 176.319 177.300 0.204 0.000 1.237 90 P CA 0.121 63.337 63.100 0.193 0.000 0.793 90 P CB 1.057 32.835 31.700 0.131 0.000 0.977 91 Y N 1.290 121.614 120.300 0.039 0.000 2.335 91 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 91 Y C 1.420 177.353 175.900 0.054 0.000 1.094 91 Y CA 0.674 58.789 58.100 0.025 0.000 1.253 91 Y CB 0.575 39.063 38.460 0.048 0.000 1.203 91 Y HN 0.438 nan 8.280 nan 0.000 0.508 92 T N 1.658 115.899 114.554 -0.522 0.000 3.003 92 T HA 0.397 4.747 4.350 -0.000 0.000 0.261 92 T C 0.924 175.271 174.700 -0.589 0.000 1.003 92 T CA 0.179 62.039 62.100 -0.399 0.000 0.917 92 T CB -0.210 68.548 68.868 -0.184 0.000 1.084 92 T HN 1.383 nan 8.240 nan 0.000 0.522 93 A N 0.407 122.519 122.820 -1.181 0.000 2.860 93 A HA -0.101 4.218 4.320 -0.000 0.000 0.267 93 A C 0.120 177.559 177.584 -0.241 0.000 1.421 93 A CA 0.923 52.579 52.037 -0.634 0.000 0.831 93 A CB -2.053 16.784 19.000 -0.272 0.000 1.041 93 A HN 0.569 nan 8.150 nan 0.000 0.623 94 Q N -0.092 119.576 119.800 -0.220 0.000 2.495 94 Q HA 0.499 4.839 4.340 -0.000 0.000 0.287 94 Q C -1.108 174.862 176.000 -0.051 0.000 1.078 94 Q CA -0.710 55.036 55.803 -0.095 0.000 0.793 94 Q CB 1.075 29.763 28.738 -0.083 0.000 1.459 94 Q HN 0.446 nan 8.270 nan 0.000 0.422 95 D N 0.644 121.036 120.400 -0.013 0.000 2.317 95 D HA 0.521 5.161 4.640 -0.000 0.000 0.252 95 D C -0.067 176.236 176.300 0.005 0.000 1.174 95 D CA 0.342 54.347 54.000 0.009 0.000 0.866 95 D CB 1.266 42.077 40.800 0.019 0.000 1.127 95 D HN 0.584 nan 8.370 nan 0.000 0.467 96 G N 1.539 110.349 108.800 0.016 0.000 3.042 96 G HA2 0.363 4.323 3.960 -0.000 0.000 0.278 96 G HA3 0.363 4.323 3.960 -0.000 0.000 0.278 96 G C -0.909 174.016 174.900 0.041 0.000 1.371 96 G CA -0.736 44.380 45.100 0.027 0.000 1.009 96 G HN 0.229 nan 8.290 nan 0.000 0.523 97 D N -0.551 119.875 120.400 0.043 0.000 2.390 97 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 97 D C 0.546 176.896 176.300 0.084 0.000 1.144 97 D CA 0.124 54.151 54.000 0.046 0.000 0.880 97 D CB 1.111 41.928 40.800 0.029 0.000 1.182 97 D HN 0.446 nan 8.370 nan 0.000 0.451 98 c N 3.873 122.526 118.600 0.087 0.000 2.592 98 c HA -0.014 4.556 4.570 -0.000 0.000 0.408 98 c C 0.220 174.384 174.090 0.123 0.000 1.436 98 c CA -0.405 56.008 56.329 0.141 0.000 1.595 98 c CB -0.695 41.876 42.510 0.101 0.000 2.487 98 c HN 0.501 nan 8.230 nan 0.000 0.610 99 D N 4.825 125.313 120.400 0.147 0.000 2.365 99 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 99 D C 0.998 177.317 176.300 0.031 0.000 1.190 99 D CA -0.044 53.944 54.000 -0.020 0.000 0.867 99 D CB 1.423 42.058 40.800 -0.276 0.000 1.050 99 D HN 0.515 nan 8.370 nan 0.000 0.491 100 V N 4.423 124.361 119.914 0.039 0.000 2.407 100 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 100 V C 2.442 178.559 176.094 0.038 0.000 1.055 100 V CA 2.055 64.390 62.300 0.058 0.000 1.049 100 V CB -0.571 31.279 31.823 0.046 0.000 0.662 100 V HN 0.697 nan 8.190 nan 0.000 0.455 101 A N -0.286 122.535 122.820 0.001 0.000 1.902 101 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 101 A C 2.180 179.764 177.584 0.000 0.000 1.181 101 A CA 1.630 53.664 52.037 -0.005 0.000 0.623 101 A CB -0.430 18.557 19.000 -0.023 0.000 0.818 101 A HN 0.510 nan 8.150 nan 0.000 0.443 102 L N -0.926 120.277 121.223 -0.033 0.000 2.179 102 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 102 L C 2.801 179.762 176.870 0.153 0.000 1.096 102 L CA 1.377 56.216 54.840 -0.002 0.000 0.779 102 L CB -0.441 41.453 42.059 -0.275 0.000 0.922 102 L HN 0.610 nan 8.230 nan 0.000 0.443 103 Q N 0.223 120.132 119.800 0.182 0.000 2.167 103 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 103 Q C 1.177 177.258 176.000 0.135 0.000 0.970 103 Q CA 1.451 57.399 55.803 0.242 0.000 0.855 103 Q CB 0.180 29.071 28.738 0.254 0.000 0.911 103 Q HN 0.426 nan 8.270 nan 0.000 0.438 104 D N 0.512 120.955 120.400 0.070 0.000 2.317 104 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 104 D C 0.154 176.430 176.300 -0.040 0.000 0.966 104 D CA 0.521 54.529 54.000 0.013 0.000 0.876 104 D CB 0.055 40.859 40.800 0.007 0.000 0.927 104 D HN 0.348 nan 8.370 nan 0.000 0.519 105 Q N 1.451 121.230 119.800 -0.035 0.000 2.361 105 Q HA 0.168 4.508 4.340 -0.000 0.000 0.250 105 Q C -0.890 174.943 176.000 -0.278 0.000 1.023 105 Q CA -0.137 55.576 55.803 -0.150 0.000 0.915 105 Q CB 0.246 28.980 28.738 -0.006 0.000 1.238 105 Q HN -0.132 nan 8.270 nan 0.000 0.451 106 K N 3.701 123.816 120.400 -0.476 0.000 2.323 106 K HA 0.247 4.567 4.320 -0.000 0.000 0.259 106 K C -0.876 175.357 176.600 -0.611 0.000 0.947 106 K CA -0.409 55.660 56.287 -0.363 0.000 0.819 106 K CB 1.234 33.620 32.500 -0.190 0.000 1.109 106 K HN 0.567 nan 8.250 nan 0.000 0.429 107 Y N 0.261 120.579 120.300 0.030 0.000 2.535 107 Y HA 0.190 4.740 4.550 -0.000 0.000 0.264 107 Y C 0.422 176.330 175.900 0.014 0.000 1.087 107 Y CA -0.296 57.817 58.100 0.022 0.000 1.285 107 Y CB 1.228 39.703 38.460 0.024 0.000 1.200 107 Y HN 0.168 nan 8.280 nan 0.000 0.514 108 V N 0.739 120.725 119.914 0.119 0.000 2.789 108 V HA 0.552 4.671 4.120 -0.000 0.000 0.311 108 V C -0.296 175.813 176.094 0.024 0.000 1.073 108 V CA -0.724 61.618 62.300 0.070 0.000 0.921 108 V CB 2.016 33.882 31.823 0.071 0.000 1.009 108 V HN 0.221 nan 8.190 nan 0.000 0.426 109 T N 2.176 116.732 114.554 0.003 0.000 2.916 109 T HA 0.888 5.238 4.350 -0.000 0.000 0.292 109 T C -0.695 173.981 174.700 -0.041 0.000 1.055 109 T CA -0.700 61.387 62.100 -0.022 0.000 1.009 109 T CB 2.103 70.953 68.868 -0.030 0.000 1.118 109 T HN 0.805 nan 8.240 nan 0.000 0.497 110 I N -1.509 119.025 120.570 -0.059 0.000 3.042 110 I HA 0.609 4.779 4.170 -0.000 0.000 0.310 110 I C -0.606 175.430 176.117 -0.134 0.000 1.117 110 I CA -1.099 60.136 61.300 -0.108 0.000 1.003 110 I CB 2.451 40.386 38.000 -0.110 0.000 1.228 110 I HN 0.486 nan 8.210 nan 0.000 0.443 111 D N 0.672 120.926 120.400 -0.245 0.000 2.394 111 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 111 D C 0.661 176.839 176.300 -0.203 0.000 0.990 111 D CA 1.074 54.921 54.000 -0.255 0.000 0.902 111 D CB 1.114 41.557 40.800 -0.594 0.000 1.038 111 D HN 0.715 nan 8.370 nan 0.000 0.499 112 T N -1.492 112.908 114.554 -0.257 0.000 2.653 112 T HA 0.426 4.776 4.350 -0.000 0.000 0.306 112 T C -1.979 172.618 174.700 -0.172 0.000 1.426 112 T CA -0.762 61.228 62.100 -0.183 0.000 1.008 112 T CB 0.845 69.600 68.868 -0.189 0.000 1.692 112 T HN 0.093 nan 8.240 nan 0.000 0.483 113 Y N -0.522 119.620 120.300 -0.262 0.000 2.625 113 Y HA 0.903 5.453 4.550 0.000 0.000 0.338 113 Y C -1.101 174.574 175.900 -0.374 0.000 1.123 113 Y CA -1.020 56.828 58.100 -0.420 0.000 1.046 113 Y CB 1.349 39.511 38.460 -0.497 0.000 1.299 113 Y HN 0.437 nan 8.280 nan 0.000 0.464 114 E N 1.410 121.344 120.200 -0.444 0.000 2.343 114 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 114 E C -1.441 174.991 176.600 -0.281 0.000 0.895 114 E CA -1.162 54.948 56.400 -0.483 0.000 0.767 114 E CB 2.254 31.495 29.700 -0.766 0.000 1.248 114 E HN 0.682 nan 8.360 nan 0.000 0.440 115 N N 0.522 119.173 118.700 -0.082 0.000 2.473 115 N HA 0.272 5.012 4.740 -0.000 0.000 0.291 115 N C -0.374 175.181 175.510 0.075 0.000 1.083 115 N CA -0.387 52.696 53.050 0.055 0.000 0.951 115 N CB 1.830 40.389 38.487 0.119 0.000 1.164 115 N HN 0.117 nan 8.380 nan 0.000 0.480 116 V N 3.140 123.147 119.914 0.155 0.000 2.649 116 V HA 0.214 4.334 4.120 -0.000 0.000 0.292 116 V C -1.854 174.332 176.094 0.153 0.000 1.055 116 V CA -1.428 60.986 62.300 0.191 0.000 1.023 116 V CB 0.932 32.880 31.823 0.208 0.000 0.992 116 V HN 0.524 nan 8.190 nan 0.000 0.480 117 P HA 0.041 nan 4.420 nan 0.000 0.261 117 P C -0.766 176.579 177.300 0.074 0.000 1.183 117 P CA 0.165 63.307 63.100 0.070 0.000 0.761 117 P CB -0.071 31.648 31.700 0.031 0.000 0.785 118 Y N 1.319 121.658 120.300 0.065 0.000 2.457 118 Y HA 0.169 4.720 4.550 0.000 0.000 0.341 118 Y C 0.809 176.748 175.900 0.065 0.000 1.240 118 Y CA -0.918 57.217 58.100 0.058 0.000 1.437 118 Y CB -0.057 38.432 38.460 0.048 0.000 1.328 118 Y HN 0.322 nan 8.280 nan 0.000 0.588 119 N N 1.215 120.033 118.700 0.197 0.000 2.740 119 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 119 N C -1.460 174.080 175.510 0.050 0.000 1.062 119 N CA 1.163 54.285 53.050 0.120 0.000 0.704 119 N CB -1.471 37.094 38.487 0.130 0.000 0.968 119 N HN 0.760 nan 8.380 nan 0.000 0.547 120 N N 0.190 118.939 118.700 0.082 0.000 2.685 120 N HA 0.145 4.885 4.740 -0.000 0.000 0.252 120 N C 0.522 176.134 175.510 0.170 0.000 1.261 120 N CA -0.285 52.830 53.050 0.107 0.000 0.768 120 N CB 0.711 39.238 38.487 0.067 0.000 1.304 120 N HN 0.162 nan 8.380 nan 0.000 0.536 121 E N 1.089 121.423 120.200 0.223 0.000 2.153 121 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 121 E C 1.151 177.936 176.600 0.308 0.000 0.988 121 E CA 0.840 57.435 56.400 0.326 0.000 0.811 121 E CB 0.187 30.123 29.700 0.392 0.000 0.746 121 E HN 0.655 nan 8.360 nan 0.000 0.466 122 W N 1.251 122.608 121.300 0.094 0.000 2.381 122 W HA -0.146 4.514 4.660 0.000 0.000 0.301 122 W C 2.099 178.660 176.519 0.070 0.000 1.205 122 W CA 1.598 58.970 57.345 0.045 0.000 1.285 122 W CB -0.086 29.383 29.460 0.015 0.000 1.133 122 W HN 0.049 nan 8.180 nan 0.000 0.521 123 A N 0.754 123.618 122.820 0.073 0.000 1.930 123 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 123 A C 1.907 179.471 177.584 -0.034 0.000 1.175 123 A CA 1.586 53.620 52.037 -0.006 0.000 0.627 123 A CB -1.091 17.969 19.000 0.100 0.000 0.815 123 A HN 0.324 nan 8.150 nan 0.000 0.443 124 L N -0.083 121.160 121.223 0.033 0.000 2.056 124 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 124 L C 2.498 179.399 176.870 0.051 0.000 1.078 124 L CA 2.593 57.446 54.840 0.022 0.000 0.749 124 L CB -0.810 41.231 42.059 -0.031 0.000 0.901 124 L HN 0.612 nan 8.230 nan 0.000 0.433 125 Q N -1.306 118.550 119.800 0.093 0.000 2.096 125 Q HA -0.218 4.121 4.340 -0.000 0.000 0.204 125 Q C 1.883 177.718 176.000 -0.274 0.000 0.982 125 Q CA 2.462 58.197 55.803 -0.113 0.000 0.850 125 Q CB -0.117 28.304 28.738 -0.528 0.000 0.901 125 Q HN 0.566 nan 8.270 nan 0.000 0.422 126 T N 0.691 114.976 114.554 -0.449 0.000 2.684 126 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 126 T C 1.789 176.380 174.700 -0.181 0.000 1.036 126 T CA 1.383 63.256 62.100 -0.378 0.000 1.148 126 T CB -0.433 68.232 68.868 -0.338 0.000 0.863 126 T HN 0.494 nan 8.240 nan 0.000 0.436 127 A N 0.979 123.755 122.820 -0.072 0.000 1.902 127 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 127 A C 2.565 180.119 177.584 -0.051 0.000 1.181 127 A CA 1.391 53.391 52.037 -0.061 0.000 0.623 127 A CB -1.014 17.921 19.000 -0.108 0.000 0.818 127 A HN 0.366 nan 8.150 nan 0.000 0.443 128 V N 0.817 120.759 119.914 0.048 0.000 2.594 128 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 128 V C 2.946 179.217 176.094 0.296 0.000 1.069 128 V CA 2.291 64.726 62.300 0.224 0.000 1.082 128 V CB -1.485 30.574 31.823 0.393 0.000 0.680 128 V HN 0.875 nan 8.190 nan 0.000 0.469 129 T N -1.976 112.607 114.554 0.048 0.000 2.881 129 T HA -0.236 4.114 4.350 -0.000 0.000 0.270 129 T C 1.610 176.244 174.700 -0.111 0.000 1.068 129 T CA 1.664 63.672 62.100 -0.153 0.000 1.131 129 T CB -0.465 68.147 68.868 -0.427 0.000 0.871 129 T HN 0.573 nan 8.240 nan 0.000 0.479 130 Y N 1.984 122.423 120.300 0.233 0.000 2.481 130 Y HA 0.326 4.876 4.550 -0.000 0.000 0.258 130 Y C 1.289 177.222 175.900 0.056 0.000 1.103 130 Y CA -0.657 57.571 58.100 0.213 0.000 1.287 130 Y CB 0.475 38.920 38.460 -0.026 0.000 1.108 130 Y HN 0.492 nan 8.280 nan 0.000 0.529 131 Q N -1.463 118.346 119.800 0.014 0.000 2.776 131 Q HA 0.365 4.705 4.340 -0.000 0.000 0.289 131 Q C -3.382 172.339 176.000 -0.467 0.000 0.912 131 Q CA -2.329 53.100 55.803 -0.624 0.000 0.789 131 Q CB 1.916 30.413 28.738 -0.402 0.000 1.498 131 Q HN -0.264 nan 8.270 nan 0.000 0.408 132 P HA 0.170 nan 4.420 nan 0.000 0.269 132 P C -0.980 176.280 177.300 -0.066 0.000 1.209 132 P CA -0.124 62.855 63.100 -0.201 0.000 0.776 132 P CB 0.750 32.349 31.700 -0.168 0.000 0.876 133 V N 2.435 122.365 119.914 0.027 0.000 2.735 133 V HA 0.300 4.420 4.120 -0.000 0.000 0.310 133 V C 0.074 176.218 176.094 0.084 0.000 1.061 133 V CA -0.470 61.882 62.300 0.086 0.000 0.913 133 V CB 2.163 34.020 31.823 0.058 0.000 1.005 133 V HN 0.415 nan 8.190 nan 0.000 0.428 134 S N 2.954 118.743 115.700 0.149 0.000 2.537 134 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 134 S C -0.244 174.374 174.600 0.030 0.000 1.272 134 S CA -0.477 57.773 58.200 0.083 0.000 1.050 134 S CB 1.358 64.636 63.200 0.130 0.000 0.961 134 S HN 0.876 nan 8.310 nan 0.000 0.496 135 V N -0.467 119.424 119.914 -0.039 0.000 3.181 135 V HA 1.041 5.161 4.120 -0.000 0.000 0.308 135 V C -0.713 175.324 176.094 -0.095 0.000 1.214 135 V CA -1.285 60.979 62.300 -0.060 0.000 1.053 135 V CB 1.464 33.224 31.823 -0.103 0.000 1.069 135 V HN 0.923 nan 8.190 nan 0.000 0.441 136 A N 2.104 124.874 122.820 -0.083 0.000 2.401 136 A HA 1.029 5.349 4.320 -0.000 0.000 0.310 136 A C -0.981 176.551 177.584 -0.087 0.000 1.075 136 A CA -0.643 51.329 52.037 -0.109 0.000 0.746 136 A CB 1.485 20.427 19.000 -0.097 0.000 1.277 136 A HN 1.956 nan 8.150 nan 0.000 0.425 137 L N -1.191 119.964 121.223 -0.113 0.000 2.397 137 L HA 0.734 5.074 4.340 -0.000 0.000 0.251 137 L C -0.661 176.115 176.870 -0.156 0.000 1.064 137 L CA -0.806 53.971 54.840 -0.105 0.000 0.859 137 L CB 1.056 43.063 42.059 -0.087 0.000 1.468 137 L HN 0.444 nan 8.230 nan 0.000 0.411 138 D N 0.649 120.965 120.400 -0.140 0.000 2.380 138 D HA 0.570 5.210 4.640 -0.000 0.000 0.230 138 D C 0.088 176.191 176.300 -0.327 0.000 1.154 138 D CA 0.147 54.062 54.000 -0.141 0.000 0.859 138 D CB 1.709 42.488 40.800 -0.035 0.000 1.045 138 D HN 0.842 nan 8.370 nan 0.000 0.495 139 A N 3.165 125.723 122.820 -0.437 0.000 2.500 139 A HA 0.446 4.766 4.320 -0.000 0.000 0.267 139 A C 1.527 179.004 177.584 -0.177 0.000 1.290 139 A CA 0.296 51.880 52.037 -0.755 0.000 0.928 139 A CB 0.241 18.636 19.000 -1.008 0.000 1.066 139 A HN 0.524 nan 8.150 nan 0.000 0.516 140 A N -0.137 122.638 122.820 -0.075 0.000 2.119 140 A HA 0.402 4.721 4.320 -0.000 0.000 0.216 140 A C 1.442 179.077 177.584 0.084 0.000 1.152 140 A CA 0.917 52.963 52.037 0.015 0.000 0.708 140 A CB -0.464 18.542 19.000 0.010 0.000 0.805 140 A HN 0.690 nan 8.150 nan 0.000 0.460 141 G N -1.231 107.657 108.800 0.147 0.000 2.507 141 G HA2 0.355 4.315 3.960 -0.000 0.000 0.271 141 G HA3 0.355 4.315 3.960 -0.000 0.000 0.271 141 G C 0.004 175.045 174.900 0.235 0.000 1.189 141 G CA -0.162 45.050 45.100 0.187 0.000 0.859 141 G HN 0.164 nan 8.290 nan 0.000 0.542 142 D N 1.002 121.514 120.400 0.186 0.000 2.218 142 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 142 D C 2.588 179.037 176.300 0.250 0.000 0.976 142 D CA 1.260 55.370 54.000 0.185 0.000 0.853 142 D CB 0.082 40.961 40.800 0.131 0.000 0.939 142 D HN 0.403 nan 8.370 nan 0.000 0.481 143 A N 0.720 123.724 122.820 0.305 0.000 1.902 143 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 143 A C 2.053 179.897 177.584 0.432 0.000 1.181 143 A CA 0.939 53.217 52.037 0.402 0.000 0.623 143 A CB -0.938 18.346 19.000 0.472 0.000 0.818 143 A HN 0.212 nan 8.150 nan 0.000 0.443 144 F N 0.565 120.681 119.950 0.277 0.000 2.102 144 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 144 F C 2.228 178.244 175.800 0.360 0.000 1.105 144 F CA 2.132 60.163 58.000 0.052 0.000 1.239 144 F CB -0.126 38.913 39.000 0.064 0.000 0.991 144 F HN 0.108 nan 8.300 nan 0.000 0.474 145 K N -0.591 120.141 120.400 0.552 0.000 2.097 145 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 145 K C 1.827 178.684 176.600 0.429 0.000 1.049 145 K CA 1.275 57.854 56.287 0.487 0.000 0.933 145 K CB -0.164 32.456 32.500 0.200 0.000 0.717 145 K HN 0.232 nan 8.250 nan 0.000 0.442 146 Q N -0.375 119.587 119.800 0.270 0.000 2.432 146 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 146 Q C -0.156 175.867 176.000 0.038 0.000 0.945 146 Q CA 0.300 56.190 55.803 0.145 0.000 0.924 146 Q CB -0.375 28.431 28.738 0.113 0.000 1.016 146 Q HN 0.341 nan 8.270 nan 0.000 0.503 147 Y N 0.582 120.790 120.300 -0.154 0.000 2.805 147 Y HA -0.004 4.547 4.550 0.000 0.000 0.331 147 Y C 0.958 176.514 175.900 -0.573 0.000 1.241 147 Y CA 0.549 58.412 58.100 -0.395 0.000 1.546 147 Y CB 0.528 38.541 38.460 -0.745 0.000 1.248 147 Y HN 0.061 nan 8.280 nan 0.000 0.559 148 A N 3.685 125.912 122.820 -0.989 0.000 2.026 148 A HA 0.375 4.695 4.320 -0.000 0.000 0.198 148 A C 0.190 177.150 177.584 -1.041 0.000 1.390 148 A CA 0.662 52.182 52.037 -0.862 0.000 0.915 148 A CB -0.088 18.655 19.000 -0.429 0.000 0.974 148 A HN 0.776 nan 8.150 nan 0.000 0.477 149 S N -3.025 112.037 115.700 -1.064 0.000 2.615 149 S HA 0.655 5.125 4.470 -0.000 0.000 0.268 149 S C 0.002 174.428 174.600 -0.290 0.000 1.146 149 S CA 0.148 57.955 58.200 -0.655 0.000 0.818 149 S CB 0.710 63.719 63.200 -0.319 0.000 1.111 149 S HN 2.195 nan 8.310 nan 0.000 0.465 150 G N 0.071 108.838 108.800 -0.054 0.000 2.631 150 G HA2 0.030 3.990 3.960 -0.000 0.000 0.504 150 G HA3 0.030 3.990 3.960 -0.000 0.000 0.504 150 G C -1.042 173.981 174.900 0.206 0.000 1.306 150 G CA -0.532 44.607 45.100 0.065 0.000 0.897 150 G HN 1.223 nan 8.290 nan 0.000 0.520 151 I N 0.830 121.479 120.570 0.132 0.000 2.301 151 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 151 I C 0.552 176.804 176.117 0.225 0.000 1.046 151 I CA -0.348 61.042 61.300 0.150 0.000 1.282 151 I CB 0.734 38.796 38.000 0.103 0.000 1.409 151 I HN 0.471 nan 8.210 nan 0.000 0.484 152 F N 6.375 126.373 119.950 0.080 0.000 2.484 152 F HA 0.116 4.643 4.527 -0.000 0.000 0.360 152 F C 1.429 177.284 175.800 0.091 0.000 1.101 152 F CA 0.242 58.277 58.000 0.057 0.000 1.251 152 F CB 0.996 39.887 39.000 -0.183 0.000 1.132 152 F HN 0.590 nan 8.300 nan 0.000 0.570 153 T N 1.512 115.727 114.554 -0.564 0.000 3.004 153 T HA 0.606 4.956 4.350 -0.000 0.000 0.266 153 T C 0.546 174.951 174.700 -0.493 0.000 0.986 153 T CA 0.139 62.038 62.100 -0.337 0.000 0.902 153 T CB -0.147 68.625 68.868 -0.161 0.000 1.118 153 T HN 1.257 nan 8.240 nan 0.000 0.522 154 G N 2.102 110.188 108.800 -1.191 0.000 2.316 154 G HA2 0.282 4.242 3.960 -0.000 0.000 0.349 154 G HA3 0.282 4.242 3.960 -0.000 0.000 0.349 154 G C -3.049 171.598 174.900 -0.421 0.000 1.274 154 G CA -0.685 44.071 45.100 -0.574 0.000 1.018 154 G HN 0.330 nan 8.290 nan 0.000 0.486 155 P HA 0.596 nan 4.420 nan 0.000 0.275 155 P C 0.086 177.506 177.300 0.200 0.000 1.228 155 P CA 0.149 63.278 63.100 0.050 0.000 0.786 155 P CB 0.828 32.574 31.700 0.076 0.000 0.927 156 c N -0.816 117.892 118.600 0.180 0.000 3.303 156 c HA 0.817 5.387 4.570 -0.000 0.000 0.340 156 c C 0.438 174.611 174.090 0.137 0.000 1.274 156 c CA -0.612 55.849 56.329 0.219 0.000 1.234 156 c CB 1.400 44.120 42.510 0.351 0.000 1.532 156 c HN 0.706 nan 8.230 nan 0.000 0.483 157 G N 0.212 109.075 108.800 0.105 0.000 2.531 157 G HA2 0.620 4.580 3.960 -0.000 0.000 0.281 157 G HA3 0.620 4.580 3.960 -0.000 0.000 0.281 157 G C 0.599 175.540 174.900 0.068 0.000 1.382 157 G CA 0.340 45.484 45.100 0.074 0.000 1.045 157 G HN 1.713 nan 8.290 nan 0.000 0.533 158 T N -3.664 110.921 114.554 0.052 0.000 3.145 158 T HA 0.522 4.872 4.350 -0.000 0.000 0.281 158 T C 0.625 175.340 174.700 0.026 0.000 1.003 158 T CA 0.534 62.662 62.100 0.047 0.000 0.901 158 T CB 0.462 69.365 68.868 0.060 0.000 1.112 158 T HN 0.809 nan 8.240 nan 0.000 0.535 159 A N 2.625 125.455 122.820 0.017 0.000 2.650 159 A HA 0.656 4.976 4.320 -0.000 0.000 0.320 159 A C 0.644 178.221 177.584 -0.011 0.000 1.466 159 A CA -0.714 51.325 52.037 0.004 0.000 1.099 159 A CB -0.636 18.368 19.000 0.007 0.000 1.136 159 A HN 0.915 nan 8.150 nan 0.000 0.532 160 V N 1.006 120.909 119.914 -0.018 0.000 2.763 160 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 160 V C 0.215 176.279 176.094 -0.051 0.000 1.059 160 V CA 0.700 62.976 62.300 -0.040 0.000 1.138 160 V CB 0.854 32.654 31.823 -0.039 0.000 0.940 160 V HN 0.852 nan 8.190 nan 0.000 0.489 161 D N 0.262 120.625 120.400 -0.061 0.000 2.583 161 D HA 0.161 4.801 4.640 -0.000 0.000 0.282 161 D C -0.174 176.121 176.300 -0.008 0.000 1.485 161 D CA 0.222 54.192 54.000 -0.050 0.000 0.834 161 D CB -0.824 39.958 40.800 -0.030 0.000 1.258 161 D HN 0.902 nan 8.370 nan 0.000 0.470 162 H N 0.569 119.537 119.070 -0.170 0.000 3.017 162 H HA 0.728 5.284 4.556 -0.000 0.000 0.340 162 H C -1.415 173.791 175.328 -0.204 0.000 1.014 162 H CA -0.439 55.493 56.048 -0.193 0.000 1.341 162 H CB 1.602 31.201 29.762 -0.273 0.000 1.739 162 H HN 0.169 nan 8.280 nan 0.000 0.506 163 A N 6.097 128.534 122.820 -0.639 0.000 2.310 163 A HA 0.675 4.995 4.320 -0.000 0.000 0.299 163 A C -0.226 177.011 177.584 -0.578 0.000 1.147 163 A CA -0.244 51.526 52.037 -0.445 0.000 0.818 163 A CB 0.118 18.964 19.000 -0.257 0.000 1.096 163 A HN 0.731 nan 8.150 nan 0.000 0.495 164 I N -0.822 119.547 120.570 -0.336 0.000 3.509 164 I HA 0.802 4.972 4.170 -0.000 0.000 0.311 164 I C -1.551 174.489 176.117 -0.128 0.000 1.178 164 I CA -0.886 60.260 61.300 -0.257 0.000 0.963 164 I CB 1.344 39.217 38.000 -0.211 0.000 1.352 164 I HN 0.334 nan 8.210 nan 0.000 0.482 165 V N 2.362 122.235 119.914 -0.068 0.000 2.656 165 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 165 V C -0.081 176.045 176.094 0.053 0.000 1.051 165 V CA -0.500 61.797 62.300 -0.004 0.000 0.893 165 V CB 2.058 33.889 31.823 0.014 0.000 0.999 165 V HN 0.502 nan 8.190 nan 0.000 0.426 166 I N 4.368 124.970 120.570 0.053 0.000 2.342 166 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 166 I C 0.874 177.113 176.117 0.203 0.000 1.010 166 I CA -0.165 61.206 61.300 0.119 0.000 1.308 166 I CB 1.770 39.780 38.000 0.017 0.000 1.400 166 I HN 0.621 nan 8.210 nan 0.000 0.488 167 V N 2.536 122.617 119.914 0.278 0.000 3.578 167 V HA 0.674 4.794 4.120 -0.000 0.000 0.290 167 V C 0.549 176.834 176.094 0.319 0.000 1.376 167 V CA 0.404 62.904 62.300 0.334 0.000 1.083 167 V CB -0.338 31.678 31.823 0.322 0.000 0.911 167 V HN 0.891 nan 8.190 nan 0.000 0.433 168 G N -0.081 108.874 108.800 0.258 0.000 2.325 168 G HA2 0.542 4.502 3.960 -0.000 0.000 0.295 168 G HA3 0.542 4.502 3.960 -0.000 0.000 0.295 168 G C -1.567 173.455 174.900 0.203 0.000 1.274 168 G CA -0.114 44.990 45.100 0.005 0.000 0.857 168 G HN 1.135 nan 8.290 nan 0.000 0.499 169 Y N -2.498 117.712 120.300 -0.149 0.000 2.702 169 Y HA 0.820 5.370 4.550 0.000 0.000 0.336 169 Y C 0.083 175.709 175.900 -0.455 0.000 1.203 169 Y CA -0.442 57.507 58.100 -0.251 0.000 1.072 169 Y CB 1.138 39.413 38.460 -0.308 0.000 1.327 169 Y HN 1.869 nan 8.280 nan 0.000 0.456 170 G N -0.061 108.403 108.800 -0.561 0.000 2.490 170 G HA2 0.560 4.520 3.960 -0.000 0.000 0.308 170 G HA3 0.560 4.520 3.960 -0.000 0.000 0.308 170 G C -1.846 172.608 174.900 -0.743 0.000 1.286 170 G CA -0.693 44.197 45.100 -0.351 0.000 0.825 170 G HN 0.749 nan 8.290 nan 0.000 0.479 171 T N 0.139 114.544 114.554 -0.249 0.000 2.952 171 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 171 T C -1.370 173.440 174.700 0.183 0.000 1.064 171 T CA -0.449 61.615 62.100 -0.060 0.000 1.008 171 T CB 2.223 71.073 68.868 -0.030 0.000 1.078 171 T HN 0.649 nan 8.240 nan 0.000 0.459 172 E N 0.813 121.171 120.200 0.264 0.000 2.290 172 E HA 0.511 4.861 4.350 -0.000 0.000 0.274 172 E C 0.572 177.234 176.600 0.103 0.000 0.889 172 E CA -0.344 56.163 56.400 0.178 0.000 0.760 172 E CB 1.165 31.003 29.700 0.229 0.000 1.206 172 E HN 0.929 nan 8.360 nan 0.000 0.419 173 G N 2.700 111.532 108.800 0.054 0.000 2.225 173 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 173 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 173 G C 0.909 175.831 174.900 0.037 0.000 1.024 173 G CA 0.646 45.768 45.100 0.037 0.000 0.784 173 G HN 1.584 nan 8.290 nan 0.000 0.507 174 G N -3.125 105.697 108.800 0.037 0.000 2.179 174 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.260 174 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.260 174 G C 0.371 175.293 174.900 0.037 0.000 0.977 174 G CA 0.601 45.717 45.100 0.027 0.000 0.641 174 G HN 1.664 nan 8.290 nan 0.000 0.533 175 V N 1.893 121.849 119.914 0.070 0.000 2.370 175 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 175 V C -0.276 175.887 176.094 0.114 0.000 1.023 175 V CA -1.017 61.335 62.300 0.088 0.000 0.857 175 V CB 1.633 33.523 31.823 0.112 0.000 0.985 175 V HN 0.237 nan 8.190 nan 0.000 0.443 176 D N 4.151 124.567 120.400 0.027 0.000 2.302 176 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 176 D C -0.491 175.795 176.300 -0.023 0.000 1.094 176 D CA 0.347 54.291 54.000 -0.093 0.000 0.897 176 D CB 1.362 42.054 40.800 -0.180 0.000 1.200 176 D HN 0.616 nan 8.370 nan 0.000 0.429 177 Y N -1.723 118.528 120.300 -0.082 0.000 2.609 177 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 177 Y C -1.403 174.442 175.900 -0.091 0.000 1.058 177 Y CA -1.543 56.540 58.100 -0.029 0.000 1.055 177 Y CB 0.956 39.475 38.460 0.098 0.000 1.292 177 Y HN 0.279 nan 8.280 nan 0.000 0.476 178 W N 1.926 123.450 121.300 0.374 0.000 2.627 178 W HA 0.731 5.391 4.660 -0.000 0.000 0.339 178 W C -1.067 175.697 176.519 0.408 0.000 1.058 178 W CA -0.866 56.662 57.345 0.304 0.000 1.223 178 W CB 1.867 31.458 29.460 0.219 0.000 1.389 178 W HN 0.344 nan 8.180 nan 0.000 0.541 179 I N 3.454 124.384 120.570 0.600 0.000 2.312 179 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 179 I C -0.494 175.860 176.117 0.395 0.000 1.008 179 I CA -0.863 60.703 61.300 0.444 0.000 1.226 179 I CB 0.640 38.834 38.000 0.322 0.000 1.371 179 I HN -0.036 nan 8.210 nan 0.000 0.468 180 V N 6.811 126.949 119.914 0.374 0.000 2.459 180 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 180 V C 0.092 176.380 176.094 0.325 0.000 1.029 180 V CA -0.853 61.621 62.300 0.290 0.000 0.874 180 V CB 2.027 33.977 31.823 0.213 0.000 0.985 180 V HN 0.623 nan 8.190 nan 0.000 0.438 181 K N 4.115 124.630 120.400 0.192 0.000 2.262 181 K HA 0.324 4.644 4.320 -0.000 0.000 0.282 181 K C -0.344 176.157 176.600 -0.165 0.000 1.066 181 K CA -0.334 55.900 56.287 -0.089 0.000 0.901 181 K CB 0.558 33.061 32.500 0.005 0.000 1.089 181 K HN 0.706 nan 8.250 nan 0.000 0.476 182 N N 0.922 119.470 118.700 -0.253 0.000 2.502 182 N HA 0.221 4.961 4.740 -0.000 0.000 0.280 182 N C -0.792 174.486 175.510 -0.386 0.000 1.223 182 N CA -0.580 52.237 53.050 -0.388 0.000 0.966 182 N CB 1.565 39.673 38.487 -0.631 0.000 1.203 182 N HN 0.516 nan 8.380 nan 0.000 0.565 183 S N -0.163 115.235 115.700 -0.503 0.000 2.592 183 S HA 0.287 4.757 4.470 -0.000 0.000 0.243 183 S C -0.546 173.913 174.600 -0.235 0.000 1.160 183 S CA -0.678 57.273 58.200 -0.415 0.000 1.145 183 S CB -0.516 62.295 63.200 -0.649 0.000 0.909 183 S HN 0.530 nan 8.310 nan 0.000 0.487 184 W N 2.137 123.254 121.300 -0.305 0.000 2.862 184 W HA 0.458 5.118 4.660 0.000 0.000 0.426 184 W C 0.322 176.783 176.519 -0.097 0.000 0.950 184 W CA -1.079 56.104 57.345 -0.270 0.000 2.150 184 W CB -0.958 28.225 29.460 -0.462 0.000 1.161 184 W HN 0.430 nan 8.180 nan 0.000 0.696 185 D N -1.035 119.429 120.400 0.106 0.000 10.640 185 D HA -0.220 4.420 4.640 -0.000 0.000 0.360 185 D C 1.304 177.696 176.300 0.153 0.000 3.073 185 D CA 1.922 55.983 54.000 0.101 0.000 2.519 185 D CB -0.271 40.581 40.800 0.086 0.000 1.179 185 D HN 0.136 nan 8.370 nan 0.000 0.978 186 T N -2.817 111.809 114.554 0.120 0.000 3.118 186 T HA 0.029 4.378 4.350 -0.000 0.000 0.260 186 T C 1.544 176.325 174.700 0.136 0.000 1.139 186 T CA 1.658 63.836 62.100 0.130 0.000 1.085 186 T CB -0.477 68.452 68.868 0.102 0.000 0.934 186 T HN 0.493 nan 8.240 nan 0.000 0.518 187 T N -3.076 111.564 114.554 0.144 0.000 3.148 187 T HA 0.136 4.486 4.350 -0.000 0.000 0.253 187 T C 0.026 174.838 174.700 0.185 0.000 1.134 187 T CA -0.672 61.502 62.100 0.122 0.000 1.051 187 T CB -0.456 68.468 68.868 0.093 0.000 0.959 187 T HN 0.613 nan 8.240 nan 0.000 0.525 188 W N 1.402 122.742 121.300 0.067 0.000 2.627 188 W HA 0.551 5.211 4.660 -0.000 0.000 0.339 188 W C 0.770 177.344 176.519 0.091 0.000 1.058 188 W CA 0.439 57.844 57.345 0.101 0.000 1.223 188 W CB 1.131 30.733 29.460 0.237 0.000 1.389 188 W HN 0.554 nan 8.180 nan 0.000 0.541 189 G N 3.004 111.241 108.800 -0.939 0.000 2.575 189 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 189 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 189 G C -0.509 174.194 174.900 -0.329 0.000 1.264 189 G CA -0.040 44.554 45.100 -0.844 0.000 0.935 189 G HN 0.691 nan 8.290 nan 0.000 0.568 190 E N 1.763 121.909 120.200 -0.089 0.000 1.861 190 E HA 0.362 4.712 4.350 -0.000 0.000 0.263 190 E C 0.085 176.777 176.600 0.153 0.000 1.137 190 E CA 0.080 56.480 56.400 -0.001 0.000 0.944 190 E CB 0.184 29.916 29.700 0.053 0.000 1.092 190 E HN 0.445 nan 8.360 nan 0.000 0.420 191 E N 1.353 121.618 120.200 0.108 0.000 2.513 191 E HA -0.275 4.075 4.350 -0.000 0.000 0.257 191 E C 0.779 177.524 176.600 0.241 0.000 1.098 191 E CA 0.937 57.440 56.400 0.172 0.000 0.752 191 E CB -1.640 28.162 29.700 0.169 0.000 1.324 191 E HN 1.029 nan 8.360 nan 0.000 0.403 192 G N -1.662 107.277 108.800 0.231 0.000 2.234 192 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.235 192 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.235 192 G C 0.034 175.003 174.900 0.116 0.000 0.997 192 G CA 0.318 45.534 45.100 0.192 0.000 0.623 192 G HN 0.240 nan 8.290 nan 0.000 0.514 193 Y N -0.068 120.387 120.300 0.259 0.000 2.568 193 Y HA 0.829 5.379 4.550 -0.000 0.000 0.327 193 Y C 0.565 176.609 175.900 0.239 0.000 1.163 193 Y CA -0.656 57.596 58.100 0.253 0.000 1.219 193 Y CB 1.615 40.174 38.460 0.164 0.000 1.308 193 Y HN 0.278 nan 8.280 nan 0.000 0.503 194 M N 1.253 121.073 119.600 0.365 0.000 2.446 194 M HA 0.557 5.037 4.480 -0.000 0.000 0.294 194 M C -1.799 174.587 176.300 0.143 0.000 1.158 194 M CA -0.573 54.781 55.300 0.090 0.000 0.899 194 M CB 1.990 34.434 32.600 -0.261 0.000 1.687 194 M HN 0.675 nan 8.290 nan 0.000 0.455 195 R N 3.909 124.466 120.500 0.094 0.000 2.338 195 R HA 0.702 5.042 4.340 -0.000 0.000 0.317 195 R C -1.200 175.199 176.300 0.163 0.000 0.968 195 R CA -0.505 55.666 56.100 0.119 0.000 0.849 195 R CB 1.990 32.206 30.300 -0.140 0.000 1.128 195 R HN 0.770 nan 8.270 nan 0.000 0.448 196 I N 3.335 124.097 120.570 0.320 0.000 2.647 196 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 196 I C -0.854 175.504 176.117 0.401 0.000 1.078 196 I CA -1.372 60.146 61.300 0.363 0.000 1.048 196 I CB 1.626 39.859 38.000 0.389 0.000 1.239 196 I HN 0.456 nan 8.210 nan 0.000 0.421 197 L N 7.257 128.665 121.223 0.308 0.000 2.601 197 L HA 0.103 4.443 4.340 -0.000 0.000 0.277 197 L C 0.005 177.015 176.870 0.234 0.000 1.219 197 L CA 1.079 56.053 54.840 0.223 0.000 0.915 197 L CB -0.016 42.133 42.059 0.151 0.000 1.160 197 L HN 0.681 nan 8.230 nan 0.000 0.494 198 R N 3.792 124.328 120.500 0.059 0.000 2.787 198 R HA 0.387 4.727 4.340 -0.000 0.000 0.271 198 R C -0.147 176.126 176.300 -0.045 0.000 0.993 198 R CA -0.646 55.384 56.100 -0.117 0.000 0.993 198 R CB 0.867 30.723 30.300 -0.740 0.000 1.155 198 R HN 0.768 nan 8.270 nan 0.000 0.486 199 N N 1.293 119.998 118.700 0.009 0.000 2.726 199 N HA -0.136 4.604 4.740 -0.000 0.000 0.253 199 N C 0.241 175.790 175.510 0.065 0.000 1.059 199 N CA 1.144 54.217 53.050 0.038 0.000 0.701 199 N CB -1.121 37.347 38.487 -0.032 0.000 0.899 199 N HN 0.505 nan 8.380 nan 0.000 0.548 200 V N -2.875 117.105 119.914 0.109 0.000 3.661 200 V HA 0.599 4.719 4.120 -0.000 0.000 0.271 200 V C 1.185 177.333 176.094 0.090 0.000 1.315 200 V CA 1.138 63.493 62.300 0.092 0.000 1.072 200 V CB 0.440 32.325 31.823 0.103 0.000 0.830 200 V HN 0.890 nan 8.190 nan 0.000 0.443 201 G N -0.896 107.969 108.800 0.108 0.000 2.662 201 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 201 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 201 G C 0.519 175.482 174.900 0.105 0.000 1.271 201 G CA -0.307 44.850 45.100 0.094 0.000 0.816 201 G HN 2.119 nan 8.290 nan 0.000 0.608 202 G N 0.060 108.916 108.800 0.093 0.000 2.611 202 G HA2 0.133 4.093 3.960 -0.000 0.000 0.301 202 G HA3 0.133 4.093 3.960 -0.000 0.000 0.301 202 G C 1.755 176.728 174.900 0.123 0.000 1.233 202 G CA 2.520 47.678 45.100 0.098 0.000 0.993 202 G HN 2.575 nan 8.290 nan 0.000 0.553 203 A N 0.550 123.446 122.820 0.127 0.000 2.209 203 A HA 0.545 4.865 4.320 -0.000 0.000 0.212 203 A C 2.320 179.984 177.584 0.133 0.000 1.158 203 A CA 1.929 54.047 52.037 0.135 0.000 0.742 203 A CB -1.008 18.061 19.000 0.115 0.000 0.790 203 A HN 2.934 nan 8.150 nan 0.000 0.472 204 G N -1.864 107.024 108.800 0.147 0.000 2.796 204 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.571 204 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.571 204 G C -0.177 174.828 174.900 0.174 0.000 1.370 204 G CA -0.434 44.777 45.100 0.185 0.000 0.856 204 G HN 0.685 nan 8.290 nan 0.000 0.538 205 T N 0.414 115.099 114.554 0.218 0.000 2.817 205 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 205 T C 1.365 176.201 174.700 0.226 0.000 0.958 205 T CA 1.134 63.366 62.100 0.219 0.000 1.157 205 T CB -0.138 68.891 68.868 0.268 0.000 0.898 205 T HN 1.952 nan 8.240 nan 0.000 0.536 206 c N 2.156 120.878 118.600 0.202 0.000 4.358 206 c HA -0.152 4.418 4.570 -0.000 0.000 0.287 206 c C 1.898 176.042 174.090 0.091 0.000 1.414 206 c CA 0.326 56.756 56.329 0.169 0.000 1.949 206 c CB -2.582 40.066 42.510 0.230 0.000 1.274 206 c HN 1.593 nan 8.230 nan 0.000 0.793 207 G N -0.399 108.459 108.800 0.096 0.000 2.153 207 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 207 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 207 G C 0.630 175.559 174.900 0.049 0.000 0.994 207 G CA 0.549 45.691 45.100 0.071 0.000 0.698 207 G HN 1.026 nan 8.290 nan 0.000 0.521 208 I N -0.035 120.567 120.570 0.054 0.000 2.315 208 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 208 I C 2.518 178.598 176.117 -0.063 0.000 1.125 208 I CA 2.305 63.595 61.300 -0.017 0.000 1.392 208 I CB -0.028 37.956 38.000 -0.026 0.000 1.065 208 I HN 0.424 nan 8.210 nan 0.000 0.424 209 A N -1.278 121.545 122.820 0.006 0.000 2.275 209 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 209 A C 2.013 179.651 177.584 0.091 0.000 1.201 209 A CA 0.870 52.918 52.037 0.019 0.000 0.843 209 A CB -0.521 18.534 19.000 0.091 0.000 0.873 209 A HN 0.404 nan 8.150 nan 0.000 0.492 210 T N -1.064 113.546 114.554 0.094 0.000 3.023 210 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 210 T C 0.700 175.469 174.700 0.114 0.000 1.093 210 T CA 1.096 63.281 62.100 0.141 0.000 1.129 210 T CB -0.328 68.599 68.868 0.097 0.000 0.899 210 T HN 0.392 nan 8.240 nan 0.000 0.491 211 M N 1.592 121.235 119.600 0.071 0.000 3.600 211 M HA 0.316 4.796 4.480 -0.000 0.000 0.397 211 M C -2.900 173.441 176.300 0.068 0.000 1.860 211 M CA -1.484 53.855 55.300 0.065 0.000 0.514 211 M CB 1.686 34.301 32.600 0.025 0.000 1.473 211 M HN -0.114 nan 8.290 nan 0.000 0.485 212 P HA 0.506 nan 4.420 nan 0.000 0.286 212 P C -1.135 176.258 177.300 0.156 0.000 1.261 212 P CA -0.191 62.965 63.100 0.094 0.000 0.821 212 P CB 1.503 33.247 31.700 0.074 0.000 1.013 213 S N 0.812 116.633 115.700 0.202 0.000 2.596 213 S HA 0.851 5.321 4.470 -0.000 0.000 0.270 213 S C -1.536 173.264 174.600 0.334 0.000 1.155 213 S CA -0.784 57.559 58.200 0.239 0.000 0.827 213 S CB 1.237 64.609 63.200 0.285 0.000 1.130 213 S HN 0.533 nan 8.310 nan 0.000 0.467 214 Y N -2.164 118.201 120.300 0.107 0.000 2.581 214 Y HA 0.860 5.410 4.550 -0.000 0.000 0.337 214 Y C -3.409 172.211 175.900 -0.466 0.000 1.108 214 Y CA -2.531 55.504 58.100 -0.108 0.000 1.033 214 Y CB 0.974 39.402 38.460 -0.053 0.000 1.318 214 Y HN 0.553 nan 8.280 nan 0.000 0.459 215 P HA 0.359 nan 4.420 nan 0.000 0.281 215 P C -1.034 176.141 177.300 -0.209 0.000 1.249 215 P CA -0.399 62.318 63.100 -0.639 0.000 0.810 215 P CB 2.518 33.835 31.700 -0.639 0.000 1.008 216 V N 2.571 122.335 119.914 -0.250 0.000 2.604 216 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 216 V C 0.083 175.961 176.094 -0.360 0.000 1.043 216 V CA -0.471 61.695 62.300 -0.223 0.000 0.888 216 V CB 1.855 33.519 31.823 -0.264 0.000 0.995 216 V HN 0.544 nan 8.190 nan 0.000 0.429 217 K N 4.240 124.458 120.400 -0.303 0.000 2.579 217 K HA 0.507 4.827 4.320 -0.000 0.000 0.250 217 K C -1.252 175.227 176.600 -0.201 0.000 0.952 217 K CA -0.514 55.603 56.287 -0.284 0.000 0.857 217 K CB 1.163 33.573 32.500 -0.150 0.000 1.123 217 K HN 0.621 nan 8.250 nan 0.000 0.433 218 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 218 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758