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 3pcj_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.398 121.969 120.570 0.002 0.000 2.371 2 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 2 I C 0.036 176.154 176.117 0.002 0.000 1.028 2 I CA -0.091 61.210 61.300 0.002 0.000 1.345 2 I CB 0.737 38.739 38.000 0.002 0.000 1.407 2 I HN 0.285 nan 8.210 nan 0.000 0.501 3 E N 5.534 125.735 120.200 0.002 0.000 2.187 3 E HA 0.498 4.847 4.350 -0.001 0.000 0.268 3 E C -0.635 175.966 176.600 0.002 0.000 0.896 3 E CA -0.866 55.535 56.400 0.002 0.000 0.766 3 E CB 2.744 32.444 29.700 0.001 0.000 1.142 3 E HN 0.239 nan 8.360 nan 0.000 0.408 4 L N 1.317 122.541 121.223 0.002 0.000 2.492 4 L HA 0.436 4.776 4.340 -0.001 0.000 0.263 4 L C 0.172 177.043 176.870 0.001 0.000 1.062 4 L CA -0.796 54.045 54.840 0.002 0.000 0.817 4 L CB 0.358 42.418 42.059 0.003 0.000 1.441 4 L HN 0.456 nan 8.230 nan 0.000 0.493 5 L N 2.834 124.057 121.223 0.001 0.000 2.453 5 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 5 L C -1.776 175.096 176.870 0.002 0.000 1.182 5 L CA -1.575 53.265 54.840 0.001 0.000 0.858 5 L CB -0.058 42.001 42.059 0.001 0.000 1.120 5 L HN 0.470 nan 8.230 nan 0.000 0.474 6 P HA 0.064 nan 4.420 nan 0.000 0.271 6 P C -0.490 176.812 177.300 0.004 0.000 1.216 6 P CA -0.347 62.754 63.100 0.002 0.000 0.771 6 P CB 0.866 32.567 31.700 0.001 0.000 0.864 7 E N 1.422 121.625 120.200 0.006 0.000 2.398 7 E HA 0.061 4.410 4.350 -0.001 0.000 0.263 7 E C -0.349 176.257 176.600 0.010 0.000 1.046 7 E CA -0.194 56.212 56.400 0.010 0.000 0.908 7 E CB 0.454 30.162 29.700 0.014 0.000 0.963 7 E HN 0.354 nan 8.360 nan 0.000 0.431 8 T N 5.613 120.174 114.554 0.011 0.000 2.902 8 T HA 0.120 4.470 4.350 -0.001 0.000 0.301 8 T C -2.196 172.514 174.700 0.017 0.000 1.012 8 T CA -0.943 61.164 62.100 0.011 0.000 1.151 8 T CB 0.485 69.358 68.868 0.008 0.000 0.946 8 T HN 0.378 nan 8.240 nan 0.000 0.542 9 P HA 0.209 nan 4.420 nan 0.000 0.271 9 P C -0.200 177.116 177.300 0.025 0.000 1.216 9 P CA -0.331 62.778 63.100 0.015 0.000 0.776 9 P CB 0.554 32.259 31.700 0.008 0.000 0.881 10 S N 1.961 117.683 115.700 0.036 0.000 2.614 10 S HA 0.300 4.769 4.470 -0.001 0.000 0.265 10 S C -0.580 174.043 174.600 0.040 0.000 1.303 10 S CA -0.342 57.894 58.200 0.059 0.000 1.000 10 S CB 0.019 63.270 63.200 0.085 0.000 0.935 10 S HN 0.331 nan 8.310 nan 0.000 0.551 11 Q N 0.933 120.762 119.800 0.048 0.000 2.418 11 Q HA 0.238 4.578 4.340 -0.001 0.000 0.282 11 Q C -0.635 175.392 176.000 0.045 0.000 1.044 11 Q CA -0.622 55.198 55.803 0.029 0.000 0.813 11 Q CB 1.468 30.213 28.738 0.011 0.000 1.428 11 Q HN 0.776 nan 8.270 nan 0.000 0.402 12 T N 0.080 114.650 114.554 0.027 0.000 2.908 12 T HA 0.124 4.473 4.350 -0.001 0.000 0.325 12 T C 1.176 175.887 174.700 0.019 0.000 1.092 12 T CA 0.908 63.026 62.100 0.030 0.000 1.125 12 T CB 0.474 69.341 68.868 -0.002 0.000 1.016 12 T HN 0.637 nan 8.240 nan 0.000 0.550 13 A N 3.381 126.222 122.820 0.035 0.000 2.014 13 A HA 0.485 4.804 4.320 -0.001 0.000 0.218 13 A C 1.465 178.998 177.584 -0.084 0.000 1.163 13 A CA 1.077 53.092 52.037 -0.035 0.000 0.652 13 A CB -1.323 17.652 19.000 -0.042 0.000 0.808 13 A HN 1.980 nan 8.150 nan 0.000 0.449 14 G N -1.468 107.284 108.800 -0.079 0.000 2.796 14 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.571 14 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.571 14 G C -1.468 173.296 174.900 -0.227 0.000 1.370 14 G CA -0.167 44.846 45.100 -0.144 0.000 0.856 14 G HN 0.164 nan 8.290 nan 0.000 0.538 15 P HA 0.045 nan 4.420 nan 0.000 0.222 15 P C 0.720 177.707 177.300 -0.521 0.000 1.153 15 P CA 1.416 64.186 63.100 -0.550 0.000 0.798 15 P CB -0.008 31.187 31.700 -0.842 0.000 0.796 16 Y N -1.057 119.195 120.300 -0.080 0.000 2.583 16 Y HA 0.180 4.730 4.550 -0.001 0.000 0.294 16 Y C 2.119 177.938 175.900 -0.134 0.000 1.170 16 Y CA -0.922 57.137 58.100 -0.067 0.000 1.265 16 Y CB -1.199 37.234 38.460 -0.045 0.000 1.119 16 Y HN -0.227 nan 8.280 nan 0.000 0.522 17 V N 0.064 119.864 119.914 -0.190 0.000 2.546 17 V HA -0.356 3.764 4.120 -0.001 0.000 0.254 17 V C 1.786 177.682 176.094 -0.330 0.000 1.076 17 V CA 2.303 64.409 62.300 -0.323 0.000 1.087 17 V CB -0.275 31.289 31.823 -0.432 0.000 0.674 17 V HN 0.588 nan 8.190 nan 0.000 0.470 18 H N 0.462 119.545 119.070 0.022 0.000 2.387 18 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 18 H C 2.305 177.624 175.328 -0.016 0.000 1.090 18 H CA 2.122 58.192 56.048 0.038 0.000 1.332 18 H CB -0.372 29.507 29.762 0.195 0.000 1.386 18 H HN 0.636 nan 8.280 nan 0.000 0.516 19 I N -1.026 119.608 120.570 0.107 0.000 2.248 19 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 19 I C 2.223 178.326 176.117 -0.024 0.000 1.107 19 I CA 2.117 63.439 61.300 0.036 0.000 1.373 19 I CB -0.455 37.562 38.000 0.029 0.000 1.055 19 I HN 0.244 nan 8.210 nan 0.000 0.418 20 G N 0.957 109.713 108.800 -0.073 0.000 2.656 20 G HA2 0.244 4.204 3.960 -0.001 0.000 0.211 20 G HA3 0.244 4.204 3.960 -0.001 0.000 0.211 20 G C 1.508 176.324 174.900 -0.140 0.000 1.137 20 G CA 0.085 45.120 45.100 -0.108 0.000 0.802 20 G HN 0.405 nan 8.290 nan 0.000 0.527 21 L N -0.382 120.712 121.223 -0.216 0.000 2.817 21 L HA 0.477 4.816 4.340 -0.001 0.000 0.248 21 L C 0.939 177.803 176.870 -0.009 0.000 1.133 21 L CA 0.255 54.949 54.840 -0.242 0.000 0.935 21 L CB 0.933 42.483 42.059 -0.848 0.000 1.266 21 L HN 0.195 nan 8.230 nan 0.000 0.535 22 A N -0.183 122.641 122.820 0.007 0.000 3.409 22 A HA 0.383 4.702 4.320 -0.001 0.000 0.282 22 A C 0.518 178.014 177.584 -0.146 0.000 1.064 22 A CA -0.344 51.668 52.037 -0.041 0.000 0.889 22 A CB 0.140 19.348 19.000 0.347 0.000 1.251 22 A HN 0.039 nan 8.150 nan 0.000 0.538 23 L N 0.409 121.535 121.223 -0.162 0.000 1.976 23 L HA -0.266 4.073 4.340 -0.001 0.000 0.223 23 L C 2.412 179.189 176.870 -0.155 0.000 1.081 23 L CA 2.694 57.460 54.840 -0.123 0.000 0.784 23 L CB -0.726 41.275 42.059 -0.096 0.000 0.896 23 L HN 0.790 nan 8.230 nan 0.000 0.438 24 E N -0.958 119.080 120.200 -0.270 0.000 2.035 24 E HA -0.348 4.002 4.350 -0.001 0.000 0.204 24 E C 2.210 178.684 176.600 -0.209 0.000 1.025 24 E CA 1.639 57.889 56.400 -0.250 0.000 0.835 24 E CB -0.309 29.175 29.700 -0.361 0.000 0.764 24 E HN 0.484 nan 8.360 nan 0.000 0.457 25 A N 0.856 123.494 122.820 -0.304 0.000 1.940 25 A HA -0.299 4.021 4.320 -0.001 0.000 0.221 25 A C 2.355 179.866 177.584 -0.121 0.000 1.190 25 A CA 2.457 54.306 52.037 -0.314 0.000 0.647 25 A CB -1.032 17.688 19.000 -0.466 0.000 0.821 25 A HN 0.440 nan 8.150 nan 0.000 0.457 26 A N -2.044 120.794 122.820 0.030 0.000 2.070 26 A HA 0.325 4.645 4.320 -0.001 0.000 0.220 26 A C 2.000 179.655 177.584 0.119 0.000 1.159 26 A CA 1.595 53.741 52.037 0.183 0.000 0.656 26 A CB -1.017 18.069 19.000 0.143 0.000 0.800 26 A HN 2.192 nan 8.150 nan 0.000 0.453 27 G N -1.022 107.796 108.800 0.030 0.000 2.207 27 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.216 27 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.216 27 G C -0.492 174.406 174.900 -0.003 0.000 1.053 27 G CA 0.073 45.180 45.100 0.012 0.000 0.764 27 G HN 0.517 nan 8.290 nan 0.000 0.495 28 N N 0.407 119.094 118.700 -0.020 0.000 2.328 28 N HA 0.673 5.413 4.740 -0.001 0.000 0.299 28 N C -2.426 173.061 175.510 -0.039 0.000 1.179 28 N CA -1.569 51.467 53.050 -0.024 0.000 0.793 28 N CB 1.693 40.168 38.487 -0.020 0.000 1.366 28 N HN 0.077 nan 8.380 nan 0.000 0.493 29 P HA 0.006 nan 4.420 nan 0.000 0.267 29 P C 0.011 177.287 177.300 -0.041 0.000 1.201 29 P CA 0.121 63.202 63.100 -0.033 0.000 0.775 29 P CB 0.190 31.877 31.700 -0.023 0.000 0.854 30 T N 0.032 114.560 114.554 -0.043 0.000 2.922 30 T HA 0.616 4.965 4.350 -0.001 0.000 0.281 30 T C 0.357 175.043 174.700 -0.023 0.000 1.005 30 T CA -0.863 61.210 62.100 -0.046 0.000 0.982 30 T CB 1.365 70.193 68.868 -0.067 0.000 1.158 30 T HN 0.294 nan 8.240 nan 0.000 0.566 31 R N -0.299 120.194 120.500 -0.012 0.000 2.810 31 R HA 0.403 4.743 4.340 -0.001 0.000 0.245 31 R C 0.907 177.216 176.300 0.015 0.000 1.168 31 R CA -0.892 55.210 56.100 0.003 0.000 1.096 31 R CB 0.476 30.781 30.300 0.007 0.000 1.259 31 R HN 0.634 nan 8.270 nan 0.000 0.518 32 D N 1.141 121.554 120.400 0.021 0.000 2.103 32 D HA -0.164 4.476 4.640 -0.001 0.000 0.190 32 D C -0.051 176.277 176.300 0.047 0.000 0.997 32 D CA 1.760 55.778 54.000 0.030 0.000 0.833 32 D CB 0.253 41.071 40.800 0.029 0.000 0.961 32 D HN 0.357 nan 8.370 nan 0.000 0.447 33 Q N 0.692 120.528 119.800 0.060 0.000 2.331 33 Q HA 0.348 4.688 4.340 -0.001 0.000 0.267 33 Q C -0.548 175.517 176.000 0.109 0.000 1.006 33 Q CA -0.467 55.393 55.803 0.095 0.000 0.818 33 Q CB 2.320 31.123 28.738 0.109 0.000 1.276 33 Q HN 0.035 nan 8.270 nan 0.000 0.450 34 E N 2.364 122.650 120.200 0.142 0.000 2.288 34 E HA 0.450 4.800 4.350 -0.001 0.000 0.268 34 E C -0.662 176.103 176.600 0.274 0.000 0.885 34 E CA -0.818 55.679 56.400 0.161 0.000 0.767 34 E CB 2.360 32.120 29.700 0.100 0.000 1.220 34 E HN 0.524 nan 8.360 nan 0.000 0.427 35 I N 2.191 122.934 120.570 0.288 0.000 2.301 35 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 35 I C 0.203 176.620 176.117 0.499 0.000 1.046 35 I CA -0.297 61.212 61.300 0.348 0.000 1.282 35 I CB 0.726 38.839 38.000 0.188 0.000 1.409 35 I HN 0.251 nan 8.210 nan 0.000 0.484 36 W N 5.821 127.221 121.300 0.166 0.000 3.686 36 W HA 0.199 4.859 4.660 -0.001 0.000 0.353 36 W C 0.493 177.068 176.519 0.094 0.000 1.210 36 W CA -0.590 56.829 57.345 0.123 0.000 0.925 36 W CB 1.313 30.846 29.460 0.120 0.000 1.801 36 W HN 0.523 nan 8.180 nan 0.000 0.624 37 N N 1.928 120.263 118.700 -0.608 0.000 2.362 37 N HA 0.006 4.746 4.740 -0.001 0.000 0.211 37 N C -0.502 174.969 175.510 -0.066 0.000 1.170 37 N CA 0.219 52.978 53.050 -0.485 0.000 0.828 37 N CB -0.151 37.842 38.487 -0.823 0.000 1.034 37 N HN 0.159 nan 8.380 nan 0.000 0.475 38 R N 0.235 120.763 120.500 0.047 0.000 2.352 38 R HA 0.336 4.676 4.340 -0.001 0.000 0.304 38 R C 0.186 176.517 176.300 0.053 0.000 1.104 38 R CA -0.429 55.742 56.100 0.118 0.000 0.991 38 R CB 0.427 30.798 30.300 0.118 0.000 1.140 38 R HN 0.014 nan 8.270 nan 0.000 0.540 39 L N 1.385 122.616 121.223 0.014 0.000 2.375 39 L HA 0.383 4.722 4.340 -0.001 0.000 0.215 39 L C 0.582 177.392 176.870 -0.101 0.000 1.108 39 L CA 0.785 55.537 54.840 -0.146 0.000 0.830 39 L CB 0.071 41.977 42.059 -0.255 0.000 0.959 39 L HN 0.524 nan 8.230 nan 0.000 0.457 40 A N -0.760 122.127 122.820 0.111 0.000 2.371 40 A HA 0.609 4.929 4.320 -0.001 0.000 0.311 40 A C -0.313 177.370 177.584 0.166 0.000 1.068 40 A CA -0.654 51.507 52.037 0.206 0.000 0.744 40 A CB 0.951 20.039 19.000 0.146 0.000 1.239 40 A HN 0.014 nan 8.150 nan 0.000 0.435 41 K N 2.233 122.733 120.400 0.167 0.000 2.118 41 K HA 0.347 4.667 4.320 -0.001 0.000 0.264 41 K C -1.836 174.898 176.600 0.223 0.000 1.000 41 K CA -1.834 54.538 56.287 0.142 0.000 0.929 41 K CB 1.020 33.575 32.500 0.093 0.000 1.021 41 K HN 0.298 nan 8.250 nan 0.000 0.463 42 P HA -0.242 nan 4.420 nan 0.000 0.218 42 P C 0.263 177.573 177.300 0.017 0.000 1.152 42 P CA 1.488 64.619 63.100 0.052 0.000 0.857 42 P CB 0.098 31.795 31.700 -0.005 0.000 0.787 43 D N -1.540 118.900 120.400 0.066 0.000 2.370 43 D HA 0.131 4.770 4.640 -0.001 0.000 0.230 43 D C 0.067 176.431 176.300 0.106 0.000 1.143 43 D CA -0.339 53.691 54.000 0.050 0.000 0.834 43 D CB -0.374 40.443 40.800 0.027 0.000 0.944 43 D HN -0.004 nan 8.370 nan 0.000 0.504 44 A N 1.867 124.816 122.820 0.214 0.000 2.331 44 A HA 0.506 4.826 4.320 -0.001 0.000 0.283 44 A C -2.283 175.411 177.584 0.184 0.000 1.142 44 A CA -1.278 50.856 52.037 0.161 0.000 0.812 44 A CB 0.432 19.519 19.000 0.145 0.000 1.074 44 A HN 0.104 nan 8.150 nan 0.000 0.497 45 P HA 0.439 nan 4.420 nan 0.000 0.269 45 P C 0.462 177.717 177.300 -0.075 0.000 1.209 45 P CA 1.131 64.229 63.100 -0.005 0.000 0.776 45 P CB 0.859 32.522 31.700 -0.061 0.000 0.876 46 G N 1.044 109.820 108.800 -0.040 0.000 2.462 46 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.685 46 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.685 46 G C -1.318 173.598 174.900 0.026 0.000 1.295 46 G CA -0.769 44.273 45.100 -0.098 0.000 0.941 46 G HN 0.664 nan 8.290 nan 0.000 0.554 47 E N 0.458 120.636 120.200 -0.035 0.000 2.052 47 E HA 0.276 4.626 4.350 -0.001 0.000 0.283 47 E C 0.098 176.722 176.600 0.040 0.000 1.071 47 E CA -0.531 55.889 56.400 0.034 0.000 0.851 47 E CB -0.006 29.672 29.700 -0.037 0.000 1.066 47 E HN 0.495 nan 8.360 nan 0.000 0.396 48 H N 5.745 124.803 119.070 -0.019 0.000 2.975 48 H HA 0.135 4.690 4.556 -0.000 0.000 0.303 48 H C 0.442 175.797 175.328 0.046 0.000 1.023 48 H CA 0.155 56.216 56.048 0.023 0.000 1.473 48 H CB 0.230 30.014 29.762 0.037 0.000 1.498 48 H HN 0.480 nan 8.280 nan 0.000 0.549 49 I N 0.903 121.548 120.570 0.125 0.000 3.002 49 I HA 0.473 4.643 4.170 -0.001 0.000 0.310 49 I C -1.251 174.955 176.117 0.149 0.000 1.087 49 I CA -1.449 59.943 61.300 0.153 0.000 1.017 49 I CB 2.268 40.399 38.000 0.219 0.000 1.226 49 I HN 0.254 nan 8.210 nan 0.000 0.443 50 L N 4.032 125.337 121.223 0.136 0.000 2.341 50 L HA 0.639 4.978 4.340 -0.001 0.000 0.278 50 L C -1.538 175.391 176.870 0.098 0.000 1.005 50 L CA -0.303 54.568 54.840 0.052 0.000 0.818 50 L CB 1.575 43.644 42.059 0.016 0.000 1.259 50 L HN 0.606 nan 8.230 nan 0.000 0.418 51 L N 6.709 127.958 121.223 0.043 0.000 2.313 51 L HA 0.648 4.988 4.340 -0.001 0.000 0.283 51 L C -0.817 175.947 176.870 -0.176 0.000 1.013 51 L CA -0.811 54.083 54.840 0.089 0.000 0.816 51 L CB 1.676 43.894 42.059 0.265 0.000 1.236 51 L HN 0.573 nan 8.230 nan 0.000 0.419 52 L N 0.899 121.880 121.223 -0.402 0.000 2.479 52 L HA 1.079 5.419 4.340 -0.001 0.000 0.255 52 L C -0.584 175.678 176.870 -1.013 0.000 1.026 52 L CA -0.386 53.974 54.840 -0.800 0.000 0.842 52 L CB 1.463 43.281 42.059 -0.402 0.000 1.444 52 L HN 0.649 nan 8.230 nan 0.000 0.409 53 G N 0.614 108.644 108.800 -1.283 0.000 2.338 53 G HA2 0.446 4.406 3.960 -0.001 0.000 0.295 53 G HA3 0.446 4.406 3.960 -0.001 0.000 0.295 53 G C -2.111 172.461 174.900 -0.547 0.000 1.461 53 G CA -0.634 44.027 45.100 -0.732 0.000 0.817 53 G HN 0.786 nan 8.290 nan 0.000 0.556 54 Q N -1.291 118.422 119.800 -0.145 0.000 2.416 54 Q HA 0.737 5.077 4.340 -0.001 0.000 0.279 54 Q C -1.038 174.946 176.000 -0.027 0.000 1.101 54 Q CA -1.085 54.656 55.803 -0.103 0.000 0.830 54 Q CB 3.193 31.800 28.738 -0.218 0.000 1.402 54 Q HN 0.398 nan 8.270 nan 0.000 0.445 55 V N 1.554 121.384 119.914 -0.139 0.000 2.487 55 V HA 0.427 4.547 4.120 -0.001 0.000 0.298 55 V C -1.374 174.559 176.094 -0.268 0.000 1.028 55 V CA -0.746 61.529 62.300 -0.042 0.000 0.860 55 V CB 0.775 32.654 31.823 0.092 0.000 0.991 55 V HN 0.608 nan 8.190 nan 0.000 0.427 56 Y N 2.329 122.671 120.300 0.070 0.000 2.487 56 Y HA 0.595 5.145 4.550 -0.001 0.000 0.337 56 Y C 0.319 176.250 175.900 0.051 0.000 1.076 56 Y CA -0.933 57.198 58.100 0.051 0.000 1.115 56 Y CB 1.557 40.024 38.460 0.012 0.000 1.235 56 Y HN 0.823 nan 8.280 nan 0.000 0.468 57 D N -0.415 120.104 120.400 0.198 0.000 2.478 57 D HA 0.250 4.890 4.640 -0.001 0.000 0.263 57 D C 1.344 177.700 176.300 0.093 0.000 1.153 57 D CA -0.555 53.520 54.000 0.125 0.000 1.038 57 D CB 0.701 41.570 40.800 0.114 0.000 1.120 57 D HN 0.643 nan 8.370 nan 0.000 0.564 58 G N -0.717 108.118 108.800 0.058 0.000 2.479 58 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 58 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 58 G C 0.928 175.817 174.900 -0.019 0.000 1.115 58 G CA 0.319 45.433 45.100 0.024 0.000 0.757 58 G HN 0.523 nan 8.290 nan 0.000 0.560 59 N N 0.453 119.126 118.700 -0.045 0.000 2.280 59 N HA 0.109 4.849 4.740 -0.001 0.000 0.192 59 N C 1.577 176.838 175.510 -0.415 0.000 1.109 59 N CA 0.763 53.698 53.050 -0.193 0.000 0.855 59 N CB 0.417 38.837 38.487 -0.113 0.000 0.974 59 N HN 0.360 nan 8.380 nan 0.000 0.482 60 G N 0.925 109.615 108.800 -0.184 0.000 2.160 60 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.251 60 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.251 60 G C -0.486 174.438 174.900 0.040 0.000 1.008 60 G CA 0.105 45.156 45.100 -0.081 0.000 0.724 60 G HN 0.558 nan 8.290 nan 0.000 0.514 61 H N -1.001 118.197 119.070 0.212 0.000 2.463 61 H HA 0.591 5.147 4.556 -0.001 0.000 0.332 61 H C 0.974 176.363 175.328 0.102 0.000 1.127 61 H CA -1.097 55.043 56.048 0.152 0.000 1.238 61 H CB 1.197 31.010 29.762 0.086 0.000 1.478 61 H HN 0.193 nan 8.280 nan 0.000 0.499 62 L N 2.656 123.956 121.223 0.129 0.000 2.485 62 L HA 0.029 4.369 4.340 -0.001 0.000 0.275 62 L C -0.246 176.631 176.870 0.013 0.000 1.207 62 L CA -0.248 54.538 54.840 -0.090 0.000 0.855 62 L CB 0.458 42.462 42.059 -0.091 0.000 1.114 62 L HN 0.390 nan 8.230 nan 0.000 0.485 63 V N 5.010 124.914 119.914 -0.018 0.000 2.318 63 V HA 0.214 4.333 4.120 -0.001 0.000 0.271 63 V C 0.957 177.113 176.094 0.103 0.000 1.030 63 V CA -0.272 62.063 62.300 0.058 0.000 0.844 63 V CB 0.901 32.762 31.823 0.063 0.000 1.015 63 V HN 0.711 nan 8.190 nan 0.000 0.460 64 R N 2.050 122.636 120.500 0.142 0.000 2.317 64 R HA 0.070 4.410 4.340 -0.001 0.000 0.208 64 R C 0.350 176.885 176.300 0.391 0.000 0.914 64 R CA 0.468 56.712 56.100 0.241 0.000 1.060 64 R CB 0.242 30.682 30.300 0.233 0.000 1.015 64 R HN 0.840 nan 8.270 nan 0.000 0.498 65 D N -0.584 120.005 120.400 0.315 0.000 2.501 65 D HA -0.012 4.627 4.640 -0.001 0.000 0.224 65 D C -0.043 176.462 176.300 0.341 0.000 1.202 65 D CA -0.357 53.883 54.000 0.401 0.000 0.829 65 D CB 0.134 41.043 40.800 0.182 0.000 1.023 65 D HN -0.092 nan 8.370 nan 0.000 0.499 66 S N -0.064 115.823 115.700 0.312 0.000 2.585 66 S HA 0.468 4.938 4.470 -0.001 0.000 0.273 66 S C -0.351 174.488 174.600 0.399 0.000 1.339 66 S CA -0.855 57.511 58.200 0.276 0.000 1.028 66 S CB 0.799 64.107 63.200 0.180 0.000 0.906 66 S HN 0.239 nan 8.310 nan 0.000 0.528 67 F N 1.613 121.672 119.950 0.181 0.000 2.518 67 F HA 0.700 5.227 4.527 -0.001 0.000 0.323 67 F C -1.774 174.134 175.800 0.180 0.000 1.129 67 F CA -1.257 56.854 58.000 0.185 0.000 0.920 67 F CB 0.974 40.041 39.000 0.111 0.000 1.160 67 F HN 0.492 nan 8.300 nan 0.000 0.440 68 L N 5.197 126.007 121.223 -0.687 0.000 2.362 68 L HA 0.541 4.881 4.340 -0.001 0.000 0.271 68 L C -0.807 175.585 176.870 -0.797 0.000 1.002 68 L CA -0.504 53.969 54.840 -0.611 0.000 0.818 68 L CB 2.183 43.856 42.059 -0.644 0.000 1.298 68 L HN 0.539 nan 8.230 nan 0.000 0.420 69 E N 1.697 121.639 120.200 -0.430 0.000 2.199 69 E HA 0.673 5.023 4.350 -0.001 0.000 0.269 69 E C -1.199 175.266 176.600 -0.225 0.000 0.899 69 E CA -0.800 55.397 56.400 -0.339 0.000 0.772 69 E CB 2.955 32.682 29.700 0.046 0.000 1.155 69 E HN 0.421 nan 8.360 nan 0.000 0.408 70 V N -0.048 119.670 119.914 -0.326 0.000 2.769 70 V HA 0.665 4.785 4.120 -0.001 0.000 0.312 70 V C -1.086 175.090 176.094 0.137 0.000 1.061 70 V CA -0.806 61.428 62.300 -0.111 0.000 0.931 70 V CB 2.178 33.886 31.823 -0.191 0.000 1.010 70 V HN 0.806 nan 8.190 nan 0.000 0.433 71 W N 5.598 126.937 121.300 0.064 0.000 2.968 71 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 71 W C -1.502 175.167 176.519 0.250 0.000 1.060 71 W CA -0.423 57.056 57.345 0.224 0.000 1.240 71 W CB 2.090 31.724 29.460 0.289 0.000 1.370 71 W HN 1.038 nan 8.180 nan 0.000 0.459 72 Q N 3.848 123.487 119.800 -0.269 0.000 2.462 72 Q HA 0.774 5.114 4.340 -0.001 0.000 0.285 72 Q C -1.412 174.177 176.000 -0.686 0.000 1.035 72 Q CA -0.943 54.660 55.803 -0.332 0.000 0.799 72 Q CB 2.076 30.724 28.738 -0.151 0.000 1.452 72 Q HN 0.374 nan 8.270 nan 0.000 0.404 73 A N 1.442 123.655 122.820 -1.012 0.000 2.332 73 A HA 0.440 4.760 4.320 -0.001 0.000 0.258 73 A C -0.248 177.026 177.584 -0.518 0.000 1.087 73 A CA -0.005 51.394 52.037 -1.064 0.000 0.802 73 A CB 0.081 18.463 19.000 -1.031 0.000 1.042 73 A HN 0.885 nan 8.150 nan 0.000 0.489 74 D N 0.475 120.592 120.400 -0.472 0.000 2.356 74 D HA 0.330 4.970 4.640 -0.001 0.000 0.258 74 D C 1.131 177.068 176.300 -0.604 0.000 1.279 74 D CA 0.240 53.753 54.000 -0.811 0.000 1.016 74 D CB 0.122 40.539 40.800 -0.638 0.000 1.107 74 D HN 0.448 nan 8.370 nan 0.000 0.544 75 A N -0.586 121.883 122.820 -0.584 0.000 2.067 75 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 75 A C 1.462 178.879 177.584 -0.278 0.000 1.158 75 A CA 0.907 52.712 52.037 -0.385 0.000 0.661 75 A CB -0.689 18.116 19.000 -0.326 0.000 0.801 75 A HN 0.499 nan 8.150 nan 0.000 0.452 76 N N -0.437 118.108 118.700 -0.259 0.000 2.322 76 N HA 0.190 4.930 4.740 -0.001 0.000 0.194 76 N C 0.955 176.357 175.510 -0.181 0.000 1.126 76 N CA 0.872 53.814 53.050 -0.180 0.000 0.845 76 N CB 0.250 38.654 38.487 -0.137 0.000 0.976 76 N HN 0.574 nan 8.380 nan 0.000 0.475 77 G N 0.759 109.411 108.800 -0.247 0.000 2.198 77 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 77 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 77 G C -0.326 174.422 174.900 -0.253 0.000 1.042 77 G CA -0.096 44.847 45.100 -0.261 0.000 0.791 77 G HN 0.398 nan 8.290 nan 0.000 0.502 78 E N -0.911 119.127 120.200 -0.270 0.000 2.199 78 E HA 0.517 4.866 4.350 -0.001 0.000 0.269 78 E C -0.785 175.672 176.600 -0.237 0.000 0.899 78 E CA -0.965 55.332 56.400 -0.172 0.000 0.772 78 E CB 1.135 30.792 29.700 -0.072 0.000 1.155 78 E HN 0.257 nan 8.360 nan 0.000 0.408 79 Y N 2.138 122.404 120.300 -0.057 0.000 2.404 79 Y HA 0.078 4.628 4.550 -0.000 0.000 0.344 79 Y C 0.207 176.125 175.900 0.030 0.000 0.995 79 Y CA -0.461 57.579 58.100 -0.100 0.000 1.201 79 Y CB 0.813 39.254 38.460 -0.032 0.000 1.151 79 Y HN 0.206 nan 8.280 nan 0.000 0.517 80 Q N 4.149 124.040 119.800 0.150 0.000 2.503 80 Q HA 0.061 4.401 4.340 -0.001 0.000 0.227 80 Q C 0.382 176.573 176.000 0.318 0.000 1.109 80 Q CA -0.207 55.714 55.803 0.197 0.000 0.922 80 Q CB 0.686 29.533 28.738 0.181 0.000 1.249 80 Q HN 0.809 nan 8.270 nan 0.000 0.530 81 D N 0.472 121.103 120.400 0.384 0.000 2.249 81 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 81 D C 0.255 176.732 176.300 0.295 0.000 0.962 81 D CA 0.113 54.390 54.000 0.461 0.000 0.860 81 D CB 0.214 41.231 40.800 0.361 0.000 0.955 81 D HN 0.283 nan 8.370 nan 0.000 0.505 82 A N 0.800 123.747 122.820 0.211 0.000 2.797 82 A HA 0.147 4.467 4.320 -0.001 0.000 0.296 82 A C -0.684 176.999 177.584 0.165 0.000 1.580 82 A CA -0.485 51.645 52.037 0.156 0.000 1.277 82 A CB -1.346 17.716 19.000 0.104 0.000 1.101 82 A HN 0.272 nan 8.150 nan 0.000 0.562 83 Y N 3.228 123.585 120.300 0.095 0.000 2.632 83 Y HA 0.257 4.806 4.550 -0.000 0.000 0.329 83 Y C 0.316 176.261 175.900 0.075 0.000 1.174 83 Y CA 1.096 59.255 58.100 0.097 0.000 1.469 83 Y CB 0.283 38.802 38.460 0.098 0.000 1.242 83 Y HN 0.736 nan 8.280 nan 0.000 0.540 84 N N 5.224 123.652 118.700 -0.454 0.000 2.521 84 N HA 0.096 4.836 4.740 -0.001 0.000 0.269 84 N C -0.444 174.880 175.510 -0.311 0.000 1.079 84 N CA -0.547 52.371 53.050 -0.220 0.000 0.980 84 N CB 0.892 39.338 38.487 -0.068 0.000 1.667 84 N HN 0.749 nan 8.380 nan 0.000 0.498 85 L N 1.768 122.896 121.223 -0.157 0.000 2.275 85 L HA -0.001 4.339 4.340 -0.001 0.000 0.215 85 L C 1.523 178.359 176.870 -0.055 0.000 1.119 85 L CA 1.030 55.818 54.840 -0.087 0.000 0.790 85 L CB -0.009 42.064 42.059 0.024 0.000 0.919 85 L HN 0.635 nan 8.230 nan 0.000 0.443 86 E N -0.282 119.892 120.200 -0.043 0.000 2.347 86 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 86 E C 0.314 176.901 176.600 -0.023 0.000 1.008 86 E CA -0.072 56.316 56.400 -0.019 0.000 0.852 86 E CB 0.190 29.887 29.700 -0.005 0.000 0.783 86 E HN 0.428 nan 8.360 nan 0.000 0.505 87 N N -0.007 118.661 118.700 -0.054 0.000 2.453 87 N HA 0.008 4.748 4.740 -0.001 0.000 0.253 87 N C 0.453 175.961 175.510 -0.003 0.000 1.252 87 N CA 0.314 53.345 53.050 -0.032 0.000 0.917 87 N CB 1.019 39.465 38.487 -0.068 0.000 1.117 87 N HN 0.018 nan 8.380 nan 0.000 0.442 88 A N 0.970 123.816 122.820 0.045 0.000 1.968 88 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 88 A C 0.306 177.986 177.584 0.159 0.000 1.169 88 A CA 1.002 53.091 52.037 0.087 0.000 0.638 88 A CB -0.171 18.881 19.000 0.086 0.000 0.812 88 A HN 0.583 nan 8.150 nan 0.000 0.446 89 F N -0.383 119.542 119.950 -0.041 0.000 2.581 89 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 89 F C -1.642 174.125 175.800 -0.056 0.000 1.113 89 F CA -1.264 56.703 58.000 -0.055 0.000 0.935 89 F CB 1.469 40.421 39.000 -0.079 0.000 1.232 89 F HN -0.062 nan 8.300 nan 0.000 0.445 90 N N 3.170 121.355 118.700 -0.858 0.000 2.314 90 N HA 0.214 4.954 4.740 -0.001 0.000 0.294 90 N C -0.177 174.713 175.510 -1.033 0.000 1.029 90 N CA -0.391 52.289 53.050 -0.617 0.000 0.845 90 N CB 2.197 40.466 38.487 -0.363 0.000 1.321 90 N HN 0.589 nan 8.380 nan 0.000 0.481 91 S N 0.750 116.182 115.700 -0.446 0.000 2.481 91 S HA 0.054 4.524 4.470 -0.001 0.000 0.231 91 S C 0.251 174.866 174.600 0.025 0.000 0.996 91 S CA 0.484 58.471 58.200 -0.355 0.000 0.942 91 S CB -0.089 62.808 63.200 -0.506 0.000 0.768 91 S HN 0.515 nan 8.310 nan 0.000 0.520 92 F N 0.800 120.877 119.950 0.212 0.000 2.480 92 F HA 0.678 5.204 4.527 -0.001 0.000 0.329 92 F C 0.277 176.209 175.800 0.220 0.000 1.091 92 F CA -0.358 57.872 58.000 0.382 0.000 0.972 92 F CB 1.385 40.670 39.000 0.476 0.000 1.150 92 F HN 0.001 nan 8.300 nan 0.000 0.467 93 G N 4.540 112.888 108.800 -0.755 0.000 2.660 93 G HA2 0.597 4.557 3.960 -0.001 0.000 0.290 93 G HA3 0.597 4.557 3.960 -0.001 0.000 0.290 93 G C -1.995 172.415 174.900 -0.816 0.000 1.432 93 G CA -1.109 43.646 45.100 -0.575 0.000 0.807 93 G HN 0.668 nan 8.290 nan 0.000 0.485 94 R N -0.497 119.702 120.500 -0.502 0.000 2.744 94 R HA 0.821 5.161 4.340 -0.001 0.000 0.279 94 R C -1.162 174.658 176.300 -0.801 0.000 0.977 94 R CA -0.736 55.077 56.100 -0.479 0.000 0.906 94 R CB 2.527 32.855 30.300 0.047 0.000 1.197 94 R HN 0.582 nan 8.270 nan 0.000 0.463 95 T N -0.177 113.919 114.554 -0.765 0.000 2.792 95 T HA 0.800 5.149 4.350 -0.001 0.000 0.303 95 T C -1.833 172.736 174.700 -0.218 0.000 1.310 95 T CA -0.392 61.246 62.100 -0.770 0.000 1.007 95 T CB 1.919 70.497 68.868 -0.482 0.000 1.335 95 T HN 0.735 nan 8.240 nan 0.000 0.504 96 A N 1.082 123.977 122.820 0.124 0.000 2.612 96 A HA 0.782 5.102 4.320 -0.001 0.000 0.293 96 A C -0.284 177.492 177.584 0.321 0.000 1.075 96 A CA -0.471 51.790 52.037 0.374 0.000 0.680 96 A CB 1.194 20.598 19.000 0.673 0.000 1.279 96 A HN 1.088 nan 8.150 nan 0.000 0.411 97 T N -0.400 114.341 114.554 0.310 0.000 2.882 97 T HA 0.582 4.932 4.350 -0.001 0.000 0.287 97 T C 0.508 175.255 174.700 0.079 0.000 0.992 97 T CA 0.289 62.534 62.100 0.241 0.000 1.076 97 T CB 0.758 69.787 68.868 0.268 0.000 0.961 97 T HN 1.653 nan 8.240 nan 0.000 0.490 98 T N 0.980 115.542 114.554 0.014 0.000 2.940 98 T HA 0.169 4.519 4.350 -0.001 0.000 0.309 98 T C 0.601 175.310 174.700 0.015 0.000 1.056 98 T CA -0.622 61.406 62.100 -0.121 0.000 1.137 98 T CB -0.101 68.735 68.868 -0.053 0.000 0.976 98 T HN 0.436 nan 8.240 nan 0.000 0.547 99 F N 1.242 121.220 119.950 0.046 0.000 2.699 99 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 99 F C 1.562 177.386 175.800 0.040 0.000 1.154 99 F CA -0.509 57.520 58.000 0.048 0.000 1.457 99 F CB -0.889 38.139 39.000 0.045 0.000 1.106 99 F HN 0.665 nan 8.300 nan 0.000 0.585 100 D N 0.162 120.656 120.400 0.157 0.000 2.976 100 D HA 0.214 4.853 4.640 -0.001 0.000 0.239 100 D C 2.122 178.468 176.300 0.077 0.000 1.198 100 D CA 0.339 54.400 54.000 0.101 0.000 1.171 100 D CB -0.777 40.065 40.800 0.070 0.000 1.012 100 D HN -0.020 nan 8.370 nan 0.000 0.318 101 A N -0.062 122.787 122.820 0.049 0.000 2.009 101 A HA 0.068 4.388 4.320 -0.001 0.000 0.222 101 A C 1.771 179.372 177.584 0.028 0.000 1.175 101 A CA 2.664 54.721 52.037 0.034 0.000 0.651 101 A CB -1.580 17.431 19.000 0.019 0.000 0.815 101 A HN 1.236 nan 8.150 nan 0.000 0.459 102 G N -0.677 108.147 108.800 0.040 0.000 2.370 102 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.295 102 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.295 102 G C -0.290 174.625 174.900 0.025 0.000 1.045 102 G CA 0.603 45.734 45.100 0.052 0.000 1.199 102 G HN 0.895 nan 8.290 nan 0.000 0.513 103 E N -0.012 120.193 120.200 0.009 0.000 2.256 103 E HA 0.704 5.054 4.350 -0.001 0.000 0.267 103 E C 0.619 177.224 176.600 0.009 0.000 0.892 103 E CA -1.408 54.950 56.400 -0.069 0.000 0.775 103 E CB 1.492 31.119 29.700 -0.121 0.000 1.207 103 E HN 0.478 nan 8.360 nan 0.000 0.420 104 W N 1.923 123.224 121.300 0.002 0.000 2.647 104 W HA 0.702 5.361 4.660 -0.000 0.000 0.353 104 W C -1.014 175.481 176.519 -0.040 0.000 1.080 104 W CA -0.915 56.420 57.345 -0.016 0.000 1.208 104 W CB 0.833 30.279 29.460 -0.025 0.000 1.396 104 W HN 0.564 nan 8.180 nan 0.000 0.573 105 T N -0.127 114.559 114.554 0.220 0.000 2.923 105 T HA 0.634 4.984 4.350 -0.001 0.000 0.311 105 T C -1.903 172.824 174.700 0.044 0.000 1.183 105 T CA -0.711 61.395 62.100 0.010 0.000 1.020 105 T CB 2.185 70.989 68.868 -0.106 0.000 1.165 105 T HN 0.438 nan 8.240 nan 0.000 0.482 106 L N 1.858 123.055 121.223 -0.044 0.000 2.388 106 L HA 0.579 4.919 4.340 -0.001 0.000 0.264 106 L C -1.088 175.617 176.870 -0.275 0.000 0.998 106 L CA -0.550 54.237 54.840 -0.088 0.000 0.817 106 L CB 2.089 44.212 42.059 0.105 0.000 1.338 106 L HN 0.845 nan 8.230 nan 0.000 0.414 107 H N 2.649 121.746 119.070 0.046 0.000 2.595 107 H HA 0.577 5.132 4.556 -0.001 0.000 0.313 107 H C -0.584 174.782 175.328 0.064 0.000 1.023 107 H CA -0.210 55.879 56.048 0.069 0.000 1.218 107 H CB 1.860 31.666 29.762 0.073 0.000 1.403 107 H HN 0.604 nan 8.280 nan 0.000 0.477 108 T N 1.562 116.203 114.554 0.145 0.000 2.612 108 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 108 T C -1.083 173.611 174.700 -0.010 0.000 1.148 108 T CA -0.413 61.760 62.100 0.123 0.000 1.077 108 T CB 1.152 70.106 68.868 0.144 0.000 1.591 108 T HN 0.362 nan 8.240 nan 0.000 0.479 109 V N 0.187 120.059 119.914 -0.070 0.000 2.864 109 V HA 0.727 4.847 4.120 -0.001 0.000 0.314 109 V C -0.296 175.677 176.094 -0.202 0.000 1.073 109 V CA -1.018 61.137 62.300 -0.240 0.000 0.956 109 V CB 1.606 33.157 31.823 -0.455 0.000 1.023 109 V HN 0.902 nan 8.190 nan 0.000 0.435 110 K N 4.210 124.461 120.400 -0.248 0.000 2.447 110 K HA 0.310 4.630 4.320 -0.001 0.000 0.281 110 K C -2.288 174.113 176.600 -0.333 0.000 1.031 110 K CA -1.328 54.735 56.287 -0.372 0.000 1.019 110 K CB 0.703 32.911 32.500 -0.487 0.000 0.918 110 K HN 0.683 nan 8.250 nan 0.000 0.476 111 P HA 0.050 nan 4.420 nan 0.000 0.275 111 P C -0.133 176.995 177.300 -0.286 0.000 1.228 111 P CA -0.344 62.572 63.100 -0.307 0.000 0.786 111 P CB 0.970 32.498 31.700 -0.286 0.000 0.927 112 G N 1.313 109.932 108.800 -0.302 0.000 2.621 112 G HA2 0.361 4.321 3.960 -0.001 0.000 0.271 112 G HA3 0.361 4.321 3.960 -0.001 0.000 0.271 112 G C -0.431 174.347 174.900 -0.203 0.000 1.236 112 G CA -0.580 44.384 45.100 -0.226 0.000 0.958 112 G HN 0.364 nan 8.290 nan 0.000 0.512 113 V N -0.132 119.705 119.914 -0.128 0.000 2.649 113 V HA 0.430 4.550 4.120 -0.001 0.000 0.292 113 V C 0.558 176.617 176.094 -0.059 0.000 1.055 113 V CA -0.246 62.014 62.300 -0.067 0.000 1.023 113 V CB 0.999 32.806 31.823 -0.027 0.000 0.992 113 V HN 0.769 nan 8.190 nan 0.000 0.480 114 V N 1.782 121.695 119.914 -0.002 0.000 2.876 114 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 114 V C -0.565 175.577 176.094 0.081 0.000 1.085 114 V CA -1.056 61.271 62.300 0.045 0.000 0.945 114 V CB 2.193 34.077 31.823 0.102 0.000 1.017 114 V HN 0.707 nan 8.190 nan 0.000 0.428 115 N N 3.353 122.093 118.700 0.066 0.000 2.515 115 N HA 0.393 5.132 4.740 -0.001 0.000 0.279 115 N C -0.167 175.376 175.510 0.054 0.000 1.164 115 N CA -0.320 52.762 53.050 0.052 0.000 0.982 115 N CB 1.024 39.532 38.487 0.035 0.000 1.170 115 N HN 1.051 nan 8.380 nan 0.000 0.474 116 N N -0.270 118.450 118.700 0.033 0.000 2.364 116 N HA 0.220 4.959 4.740 -0.001 0.000 0.264 116 N C 0.769 176.283 175.510 0.007 0.000 1.263 116 N CA -0.302 52.755 53.050 0.010 0.000 0.959 116 N CB -0.007 38.474 38.487 -0.010 0.000 1.204 116 N HN 0.411 nan 8.380 nan 0.000 0.550 117 A N -0.115 122.701 122.820 -0.007 0.000 1.948 117 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 117 A C 2.012 179.596 177.584 -0.000 0.000 1.177 117 A CA 2.390 54.424 52.037 -0.005 0.000 0.636 117 A CB -1.480 17.512 19.000 -0.013 0.000 0.815 117 A HN 0.924 nan 8.150 nan 0.000 0.449 118 A N -2.171 120.648 122.820 -0.001 0.000 2.235 118 A HA 0.404 4.723 4.320 -0.001 0.000 0.208 118 A C 1.837 179.424 177.584 0.005 0.000 1.172 118 A CA 1.210 53.248 52.037 0.001 0.000 0.786 118 A CB -0.935 18.064 19.000 -0.001 0.000 0.804 118 A HN 1.954 nan 8.150 nan 0.000 0.479 119 G N -1.772 107.033 108.800 0.008 0.000 2.175 119 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.244 119 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.244 119 G C 0.188 175.095 174.900 0.013 0.000 0.982 119 G CA 0.099 45.206 45.100 0.011 0.000 0.641 119 G HN 0.829 nan 8.290 nan 0.000 0.527 120 V N 2.029 121.950 119.914 0.012 0.000 2.649 120 V HA 0.485 4.605 4.120 -0.001 0.000 0.292 120 V C -1.550 174.558 176.094 0.024 0.000 1.055 120 V CA -1.460 60.848 62.300 0.014 0.000 1.023 120 V CB 1.366 33.194 31.823 0.008 0.000 0.992 120 V HN 0.160 nan 8.190 nan 0.000 0.480 121 P HA 0.346 nan 4.420 nan 0.000 0.280 121 P C -0.612 176.727 177.300 0.064 0.000 1.244 121 P CA -0.294 62.832 63.100 0.043 0.000 0.784 121 P CB 0.591 32.311 31.700 0.033 0.000 0.913 122 M N 1.849 121.510 119.600 0.101 0.000 2.423 122 M HA 0.523 5.002 4.480 -0.001 0.000 0.335 122 M C 0.517 176.948 176.300 0.220 0.000 1.177 122 M CA -0.804 54.592 55.300 0.161 0.000 1.038 122 M CB 1.710 34.429 32.600 0.198 0.000 1.641 122 M HN 0.335 nan 8.290 nan 0.000 0.455 123 A N 3.500 126.499 122.820 0.298 0.000 2.425 123 A HA 0.439 4.758 4.320 -0.001 0.000 0.242 123 A C -2.437 175.356 177.584 0.348 0.000 1.077 123 A CA -1.158 51.072 52.037 0.320 0.000 0.781 123 A CB -0.787 18.440 19.000 0.378 0.000 1.020 123 A HN 0.436 nan 8.150 nan 0.000 0.494 124 P HA 0.130 nan 4.420 nan 0.000 0.262 124 P C -0.552 176.791 177.300 0.072 0.000 1.182 124 P CA 0.979 64.130 63.100 0.086 0.000 0.761 124 P CB 0.200 31.944 31.700 0.073 0.000 0.795 125 H N 1.690 120.668 119.070 -0.153 0.000 3.017 125 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 125 H C -1.432 173.731 175.328 -0.275 0.000 1.286 125 H CA -1.036 54.731 56.048 -0.467 0.000 1.120 125 H CB 0.874 30.101 29.762 -0.892 0.000 1.860 125 H HN 0.166 nan 8.280 nan 0.000 0.542 126 I N 2.168 122.579 120.570 -0.266 0.000 2.406 126 I HA 0.170 4.340 4.170 -0.001 0.000 0.290 126 I C -0.417 175.690 176.117 -0.018 0.000 0.999 126 I CA -0.855 60.358 61.300 -0.145 0.000 1.124 126 I CB 1.681 39.571 38.000 -0.183 0.000 1.289 126 I HN 0.396 nan 8.210 nan 0.000 0.441 127 N N 7.605 126.386 118.700 0.136 0.000 2.444 127 N HA 0.507 5.246 4.740 -0.001 0.000 0.271 127 N C -0.689 174.941 175.510 0.200 0.000 1.069 127 N CA -0.114 53.075 53.050 0.231 0.000 0.965 127 N CB 2.069 40.771 38.487 0.358 0.000 1.092 127 N HN 0.438 nan 8.380 nan 0.000 0.476 128 I N 0.724 121.411 120.570 0.195 0.000 2.569 128 I HA 0.256 4.426 4.170 -0.001 0.000 0.296 128 I C -0.076 176.150 176.117 0.182 0.000 1.028 128 I CA -0.634 60.738 61.300 0.120 0.000 1.082 128 I CB 1.901 39.938 38.000 0.060 0.000 1.264 128 I HN 0.206 nan 8.210 nan 0.000 0.429 129 S N 5.628 121.366 115.700 0.062 0.000 2.596 129 S HA 0.510 4.980 4.470 -0.001 0.000 0.318 129 S C -0.810 173.629 174.600 -0.270 0.000 1.097 129 S CA -0.436 57.712 58.200 -0.087 0.000 1.080 129 S CB 1.522 64.724 63.200 0.003 0.000 0.991 129 S HN 0.382 nan 8.310 nan 0.000 0.471 130 L N 4.570 125.566 121.223 -0.378 0.000 2.282 130 L HA 0.767 5.107 4.340 -0.001 0.000 0.288 130 L C -1.697 174.922 176.870 -0.418 0.000 1.033 130 L CA -0.040 54.629 54.840 -0.285 0.000 0.807 130 L CB 0.135 42.091 42.059 -0.172 0.000 1.209 130 L HN 0.517 nan 8.230 nan 0.000 0.423 131 F N 4.142 124.105 119.950 0.022 0.000 2.588 131 F HA 0.938 5.465 4.527 -0.001 0.000 0.314 131 F C 0.213 176.060 175.800 0.078 0.000 1.069 131 F CA -0.089 57.959 58.000 0.080 0.000 0.931 131 F CB 2.076 41.195 39.000 0.199 0.000 1.260 131 F HN 0.757 nan 8.300 nan 0.000 0.465 132 A N 1.426 124.382 122.820 0.227 0.000 2.481 132 A HA 0.535 4.855 4.320 -0.001 0.000 0.295 132 A C -1.239 176.372 177.584 0.045 0.000 0.986 132 A CA -1.214 50.894 52.037 0.117 0.000 0.617 132 A CB 0.886 19.942 19.000 0.094 0.000 1.364 132 A HN 0.925 nan 8.150 nan 0.000 0.452 133 R N 0.444 120.942 120.500 -0.003 0.000 2.570 133 R HA 0.443 4.783 4.340 -0.001 0.000 0.277 133 R C 0.960 177.248 176.300 -0.021 0.000 1.039 133 R CA 1.149 57.224 56.100 -0.041 0.000 1.065 133 R CB 0.220 30.465 30.300 -0.093 0.000 0.964 133 R HN 2.611 nan 8.270 nan 0.000 0.428 134 G N 3.092 111.877 108.800 -0.025 0.000 2.195 134 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 134 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 134 G C 0.099 174.984 174.900 -0.026 0.000 0.984 134 G CA 0.166 45.253 45.100 -0.021 0.000 0.633 134 G HN 0.597 nan 8.290 nan 0.000 0.525 135 I N 1.802 122.357 120.570 -0.024 0.000 2.359 135 I HA 0.267 4.437 4.170 -0.001 0.000 0.284 135 I C 0.896 177.000 176.117 -0.022 0.000 1.018 135 I CA -0.970 60.302 61.300 -0.047 0.000 1.173 135 I CB 1.207 39.166 38.000 -0.068 0.000 1.326 135 I HN -0.075 nan 8.210 nan 0.000 0.462 136 N N 5.185 123.864 118.700 -0.035 0.000 2.216 136 N HA 0.072 4.812 4.740 -0.001 0.000 0.183 136 N C 0.327 175.836 175.510 -0.002 0.000 1.017 136 N CA 1.252 54.292 53.050 -0.016 0.000 0.861 136 N CB 0.712 39.183 38.487 -0.026 0.000 0.986 136 N HN 0.513 nan 8.380 nan 0.000 0.428 137 I N 1.605 122.145 120.570 -0.051 0.000 2.582 137 I HA 0.086 4.255 4.170 -0.001 0.000 0.292 137 I C -0.311 175.688 176.117 -0.197 0.000 1.066 137 I CA -0.923 60.335 61.300 -0.069 0.000 1.053 137 I CB 1.542 39.471 38.000 -0.119 0.000 1.241 137 I HN 0.156 nan 8.210 nan 0.000 0.421 138 H N 6.693 125.583 119.070 -0.300 0.000 2.852 138 H HA 0.190 4.746 4.556 -0.001 0.000 0.362 138 H C -1.333 173.605 175.328 -0.650 0.000 1.122 138 H CA -0.227 55.440 56.048 -0.636 0.000 1.419 138 H CB 0.468 29.493 29.762 -1.228 0.000 1.401 138 H HN 0.453 nan 8.280 nan 0.000 0.609 139 L N 3.406 124.233 121.223 -0.660 0.000 2.289 139 L HA 0.207 4.547 4.340 -0.001 0.000 0.285 139 L C 0.351 176.966 176.870 -0.425 0.000 1.049 139 L CA -0.564 53.887 54.840 -0.649 0.000 0.804 139 L CB 0.813 42.271 42.059 -1.003 0.000 1.195 139 L HN 0.553 nan 8.230 nan 0.000 0.428 140 H N 1.602 120.647 119.070 -0.042 0.000 2.467 140 H HA 0.444 4.999 4.556 -0.001 0.000 0.326 140 H C -0.300 175.289 175.328 0.436 0.000 1.094 140 H CA -0.084 56.096 56.048 0.220 0.000 1.253 140 H CB 2.191 32.111 29.762 0.263 0.000 1.439 140 H HN 0.526 nan 8.280 nan 0.000 0.479 141 T N 2.433 117.330 114.554 0.572 0.000 2.778 141 T HA 0.584 4.934 4.350 -0.001 0.000 0.293 141 T C -0.823 174.172 174.700 0.493 0.000 1.144 141 T CA -0.765 61.620 62.100 0.474 0.000 1.010 141 T CB 1.785 70.872 68.868 0.366 0.000 1.325 141 T HN 0.619 nan 8.240 nan 0.000 0.515 142 R N 0.873 121.630 120.500 0.428 0.000 2.673 142 R HA 0.604 4.944 4.340 -0.001 0.000 0.281 142 R C -1.378 174.848 176.300 -0.124 0.000 0.991 142 R CA -0.812 55.390 56.100 0.170 0.000 0.896 142 R CB 2.104 32.491 30.300 0.145 0.000 1.201 142 R HN 0.508 nan 8.270 nan 0.000 0.457 143 L N 3.214 124.143 121.223 -0.489 0.000 2.287 143 L HA 0.508 4.848 4.340 -0.001 0.000 0.287 143 L C -1.462 174.891 176.870 -0.862 0.000 1.022 143 L CA -0.570 53.706 54.840 -0.940 0.000 0.814 143 L CB 0.604 41.987 42.059 -1.125 0.000 1.217 143 L HN 0.589 nan 8.230 nan 0.000 0.420 144 Y N 3.605 123.555 120.300 -0.583 0.000 2.567 144 Y HA 0.531 5.081 4.550 -0.001 0.000 0.333 144 Y C -0.602 174.958 175.900 -0.567 0.000 1.106 144 Y CA -0.336 57.505 58.100 -0.432 0.000 1.157 144 Y CB 1.820 40.209 38.460 -0.118 0.000 1.277 144 Y HN 0.366 nan 8.280 nan 0.000 0.490 145 F N 0.974 120.947 119.950 0.038 0.000 2.458 145 F HA 0.213 4.740 4.527 -0.000 0.000 0.336 145 F C 1.001 176.853 175.800 0.087 0.000 1.114 145 F CA -1.227 56.725 58.000 -0.080 0.000 0.987 145 F CB 1.039 39.832 39.000 -0.345 0.000 1.130 145 F HN 0.569 nan 8.300 nan 0.000 0.458 146 D N 0.558 121.153 120.400 0.325 0.000 2.265 146 D HA -0.223 4.417 4.640 -0.001 0.000 0.208 146 D C 1.005 177.438 176.300 0.223 0.000 0.977 146 D CA 1.370 55.516 54.000 0.244 0.000 0.871 146 D CB -0.479 40.453 40.800 0.221 0.000 0.925 146 D HN 0.605 nan 8.370 nan 0.000 0.485 147 D N -0.151 120.419 120.400 0.284 0.000 2.328 147 D HA -0.076 4.563 4.640 -0.001 0.000 0.226 147 D C 0.494 176.877 176.300 0.139 0.000 1.066 147 D CA 0.117 54.233 54.000 0.194 0.000 0.861 147 D CB -0.197 40.726 40.800 0.206 0.000 0.912 147 D HN 0.148 nan 8.370 nan 0.000 0.521 148 E N -0.013 120.283 120.200 0.159 0.000 2.685 148 E HA 0.298 4.648 4.350 -0.001 0.000 0.208 148 E C 1.362 178.026 176.600 0.106 0.000 0.996 148 E CA -0.149 56.327 56.400 0.126 0.000 1.054 148 E CB 0.904 30.707 29.700 0.171 0.000 1.075 148 E HN 0.296 nan 8.360 nan 0.000 0.460 149 A N 0.949 123.822 122.820 0.089 0.000 1.971 149 A HA -0.326 3.993 4.320 -0.001 0.000 0.222 149 A C 2.113 179.721 177.584 0.039 0.000 1.182 149 A CA 1.727 53.800 52.037 0.059 0.000 0.649 149 A CB -0.278 18.753 19.000 0.051 0.000 0.818 149 A HN 0.271 nan 8.150 nan 0.000 0.458 150 Q N -0.998 118.826 119.800 0.039 0.000 2.020 150 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 150 Q C 2.548 178.565 176.000 0.029 0.000 0.982 150 Q CA 1.459 57.278 55.803 0.027 0.000 0.838 150 Q CB -0.408 28.344 28.738 0.023 0.000 0.899 150 Q HN 0.694 nan 8.270 nan 0.000 0.423 151 A N 1.570 124.416 122.820 0.045 0.000 1.902 151 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 151 A C 1.781 179.396 177.584 0.052 0.000 1.181 151 A CA 1.726 53.797 52.037 0.056 0.000 0.623 151 A CB -0.645 18.404 19.000 0.082 0.000 0.818 151 A HN 0.301 nan 8.150 nan 0.000 0.443 152 N N 0.593 119.322 118.700 0.048 0.000 2.149 152 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 152 N C 1.768 177.237 175.510 -0.069 0.000 1.019 152 N CA 1.641 54.672 53.050 -0.031 0.000 0.857 152 N CB -0.609 37.858 38.487 -0.034 0.000 0.997 152 N HN 0.493 nan 8.380 nan 0.000 0.426 153 A N 0.688 123.492 122.820 -0.027 0.000 2.019 153 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 153 A C 1.705 179.274 177.584 -0.025 0.000 1.164 153 A CA 1.306 53.326 52.037 -0.028 0.000 0.644 153 A CB -0.013 18.980 19.000 -0.011 0.000 0.805 153 A HN 0.078 nan 8.150 nan 0.000 0.449 154 K N -1.026 119.366 120.400 -0.013 0.000 2.358 154 K HA 0.140 4.459 4.320 -0.001 0.000 0.197 154 K C 0.257 176.854 176.600 -0.006 0.000 1.025 154 K CA -0.217 56.067 56.287 -0.006 0.000 1.104 154 K CB -1.285 31.219 32.500 0.007 0.000 0.855 154 K HN 0.395 nan 8.250 nan 0.000 0.531 155 C N 4.875 124.163 119.300 -0.019 0.000 2.638 155 C HA 0.095 4.555 4.460 -0.001 0.000 0.410 155 C C -0.719 174.255 174.990 -0.027 0.000 1.404 155 C CA -1.484 57.529 59.018 -0.008 0.000 1.651 155 C CB 0.368 28.086 27.740 -0.037 0.000 2.495 155 C HN 0.299 nan 8.230 nan 0.000 0.606 156 P HA -0.085 nan 4.420 nan 0.000 0.220 156 P C 1.460 178.736 177.300 -0.040 0.000 1.148 156 P CA 1.359 64.446 63.100 -0.023 0.000 0.803 156 P CB 0.091 31.781 31.700 -0.017 0.000 0.782 157 V N -0.197 119.683 119.914 -0.056 0.000 2.379 157 V HA -0.133 3.987 4.120 -0.001 0.000 0.243 157 V C 2.590 178.657 176.094 -0.044 0.000 1.035 157 V CA 1.017 63.262 62.300 -0.091 0.000 1.035 157 V CB -1.195 30.516 31.823 -0.187 0.000 0.673 157 V HN -0.015 nan 8.190 nan 0.000 0.457 158 L N 0.915 122.087 121.223 -0.085 0.000 2.079 158 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 158 L C 2.095 178.930 176.870 -0.058 0.000 1.081 158 L CA 1.848 56.607 54.840 -0.136 0.000 0.752 158 L CB -1.007 40.811 42.059 -0.401 0.000 0.896 158 L HN 0.370 nan 8.230 nan 0.000 0.433 159 N N -0.806 117.864 118.700 -0.049 0.000 2.512 159 N HA -0.066 4.674 4.740 -0.001 0.000 0.183 159 N C 1.684 177.193 175.510 -0.001 0.000 1.073 159 N CA 0.665 53.700 53.050 -0.026 0.000 0.911 159 N CB 0.051 38.522 38.487 -0.027 0.000 0.964 159 N HN 0.414 nan 8.380 nan 0.000 0.447 160 L N 0.637 121.869 121.223 0.016 0.000 2.395 160 L HA 0.125 4.465 4.340 -0.001 0.000 0.218 160 L C 0.694 177.599 176.870 0.058 0.000 1.130 160 L CA 0.298 55.159 54.840 0.036 0.000 0.826 160 L CB -0.029 42.054 42.059 0.041 0.000 0.941 160 L HN 0.003 nan 8.230 nan 0.000 0.451 161 I N 0.608 121.217 120.570 0.065 0.000 2.389 161 I HA -0.054 4.116 4.170 -0.001 0.000 0.295 161 I C 1.417 177.548 176.117 0.022 0.000 1.117 161 I CA 0.092 61.428 61.300 0.059 0.000 1.317 161 I CB 0.657 38.694 38.000 0.062 0.000 1.431 161 I HN 0.197 nan 8.210 nan 0.000 0.521 162 E N 4.148 124.360 120.200 0.021 0.000 2.068 162 E HA -0.229 4.120 4.350 -0.001 0.000 0.207 162 E C 0.414 177.014 176.600 0.001 0.000 1.032 162 E CA 1.407 57.813 56.400 0.010 0.000 0.839 162 E CB 0.189 29.894 29.700 0.010 0.000 0.758 162 E HN 0.558 nan 8.360 nan 0.000 0.457 163 Q N -0.072 119.725 119.800 -0.004 0.000 2.322 163 Q HA 0.108 4.448 4.340 -0.001 0.000 0.256 163 Q C -1.920 174.071 176.000 -0.016 0.000 0.960 163 Q CA -1.692 54.104 55.803 -0.011 0.000 0.934 163 Q CB 1.124 29.853 28.738 -0.014 0.000 1.200 163 Q HN 0.089 nan 8.270 nan 0.000 0.435 164 P HA -0.242 nan 4.420 nan 0.000 0.216 164 P C 0.837 178.124 177.300 -0.022 0.000 1.157 164 P CA 1.583 64.671 63.100 -0.020 0.000 0.880 164 P CB 0.410 32.100 31.700 -0.016 0.000 0.791 165 Q N -0.777 119.010 119.800 -0.021 0.000 2.197 165 Q HA -0.157 4.183 4.340 -0.001 0.000 0.207 165 Q C 2.124 178.105 176.000 -0.032 0.000 0.984 165 Q CA 1.472 57.260 55.803 -0.024 0.000 0.869 165 Q CB -0.703 28.020 28.738 -0.024 0.000 0.906 165 Q HN 0.346 nan 8.270 nan 0.000 0.426 166 R N -0.100 120.378 120.500 -0.037 0.000 2.153 166 R HA 0.097 4.437 4.340 -0.001 0.000 0.218 166 R C 2.117 178.388 176.300 -0.049 0.000 1.072 166 R CA 0.535 56.603 56.100 -0.052 0.000 0.990 166 R CB -0.054 30.210 30.300 -0.060 0.000 0.889 166 R HN 0.209 nan 8.270 nan 0.000 0.452 167 R N 1.094 121.573 120.500 -0.035 0.000 2.096 167 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 167 R C 1.791 178.077 176.300 -0.024 0.000 1.127 167 R CA 1.349 57.427 56.100 -0.037 0.000 0.968 167 R CB -0.075 30.192 30.300 -0.055 0.000 0.861 167 R HN 0.343 nan 8.270 nan 0.000 0.440 168 E N -0.320 119.871 120.200 -0.015 0.000 2.265 168 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 168 E C 1.765 178.384 176.600 0.032 0.000 0.996 168 E CA 1.547 57.952 56.400 0.008 0.000 0.832 168 E CB -0.025 29.675 29.700 -0.000 0.000 0.756 168 E HN 0.453 nan 8.360 nan 0.000 0.491 169 T N -1.100 113.459 114.554 0.007 0.000 3.072 169 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 169 T C 1.613 176.383 174.700 0.117 0.000 1.127 169 T CA 0.498 62.597 62.100 -0.003 0.000 1.107 169 T CB -0.029 68.783 68.868 -0.093 0.000 0.910 169 T HN 0.099 nan 8.240 nan 0.000 0.513 170 L N 0.020 121.353 121.223 0.183 0.000 2.607 170 L HA 0.454 4.794 4.340 -0.001 0.000 0.228 170 L C 0.190 177.265 176.870 0.342 0.000 1.123 170 L CA -0.046 55.006 54.840 0.353 0.000 0.890 170 L CB 0.006 42.231 42.059 0.277 0.000 1.103 170 L HN 0.296 nan 8.230 nan 0.000 0.468 171 I N 0.601 121.330 120.570 0.265 0.000 2.321 171 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 171 I C 0.591 176.863 176.117 0.258 0.000 0.998 171 I CA -0.265 61.154 61.300 0.198 0.000 1.227 171 I CB 1.509 39.590 38.000 0.135 0.000 1.368 171 I HN -0.077 nan 8.210 nan 0.000 0.466 172 A N 5.076 128.007 122.820 0.185 0.000 2.401 172 A HA 0.628 4.948 4.320 -0.001 0.000 0.259 172 A C 0.372 178.165 177.584 0.349 0.000 1.103 172 A CA -0.543 51.668 52.037 0.289 0.000 0.789 172 A CB 0.238 19.310 19.000 0.120 0.000 1.035 172 A HN 0.728 nan 8.150 nan 0.000 0.491 173 K N 2.832 123.420 120.400 0.312 0.000 2.284 173 K HA 0.375 4.694 4.320 -0.001 0.000 0.287 173 K C 0.267 177.002 176.600 0.224 0.000 1.081 173 K CA -0.408 56.023 56.287 0.241 0.000 0.910 173 K CB 0.164 32.747 32.500 0.138 0.000 1.088 173 K HN 0.904 nan 8.250 nan 0.000 0.478 174 R N 1.519 122.132 120.500 0.188 0.000 2.585 174 R HA 0.276 4.615 4.340 -0.001 0.000 0.275 174 R C 0.350 176.551 176.300 -0.164 0.000 1.018 174 R CA 0.859 56.834 56.100 -0.209 0.000 1.072 174 R CB -0.349 29.852 30.300 -0.166 0.000 0.953 174 R HN 1.016 nan 8.270 nan 0.000 0.419 175 C N 0.925 120.073 119.300 -0.253 0.000 3.236 175 C HA 0.753 5.212 4.460 -0.001 0.000 0.376 175 C C -1.114 173.784 174.990 -0.154 0.000 2.349 175 C CA -0.894 58.040 59.018 -0.139 0.000 1.235 175 C CB 1.364 29.061 27.740 -0.072 0.000 2.754 175 C HN 0.874 nan 8.230 nan 0.000 0.443 176 E N -0.506 119.638 120.200 -0.092 0.000 2.304 176 E HA 0.701 5.051 4.350 -0.001 0.000 0.277 176 E C -1.942 174.633 176.600 -0.042 0.000 0.898 176 E CA -0.344 56.014 56.400 -0.070 0.000 0.764 176 E CB 2.213 31.880 29.700 -0.055 0.000 1.216 176 E HN 0.739 nan 8.360 nan 0.000 0.419 177 V N 5.011 124.908 119.914 -0.029 0.000 2.443 177 V HA 0.282 4.401 4.120 -0.001 0.000 0.293 177 V C -0.861 175.235 176.094 0.003 0.000 1.021 177 V CA -0.638 61.655 62.300 -0.011 0.000 0.848 177 V CB 1.722 33.539 31.823 -0.010 0.000 0.998 177 V HN 0.979 nan 8.190 nan 0.000 0.424 178 D N 3.978 124.379 120.400 0.002 0.000 2.689 178 D HA -0.194 4.445 4.640 -0.001 0.000 0.237 178 D C 1.236 177.537 176.300 0.003 0.000 1.148 178 D CA 1.143 55.147 54.000 0.007 0.000 0.656 178 D CB -0.973 39.837 40.800 0.017 0.000 1.050 178 D HN 1.416 nan 8.370 nan 0.000 0.426 179 G N 0.146 108.943 108.800 -0.006 0.000 2.233 179 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.270 179 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.270 179 G C 0.272 175.167 174.900 -0.009 0.000 1.011 179 G CA 1.279 46.373 45.100 -0.010 0.000 0.762 179 G HN 0.721 nan 8.290 nan 0.000 0.511 180 K N 0.362 120.760 120.400 -0.004 0.000 2.164 180 K HA 0.637 4.957 4.320 -0.001 0.000 0.258 180 K C 0.423 177.012 176.600 -0.018 0.000 0.951 180 K CA -0.356 55.935 56.287 0.007 0.000 0.844 180 K CB 0.977 33.499 32.500 0.037 0.000 1.099 180 K HN -0.013 nan 8.250 nan 0.000 0.435 181 T N 2.451 116.992 114.554 -0.022 0.000 2.799 181 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 181 T C -0.393 174.259 174.700 -0.080 0.000 0.947 181 T CA -0.176 61.872 62.100 -0.087 0.000 1.141 181 T CB 0.720 69.544 68.868 -0.073 0.000 0.891 181 T HN 0.647 nan 8.240 nan 0.000 0.533 182 A N 3.297 126.015 122.820 -0.171 0.000 2.469 182 A HA 0.820 5.139 4.320 -0.001 0.000 0.299 182 A C -1.722 175.722 177.584 -0.233 0.000 1.098 182 A CA -0.917 51.068 52.037 -0.088 0.000 0.737 182 A CB 1.353 20.327 19.000 -0.043 0.000 1.312 182 A HN 0.764 nan 8.150 nan 0.000 0.414 183 Y N -0.063 120.280 120.300 0.071 0.000 2.421 183 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 183 Y C 0.219 176.158 175.900 0.065 0.000 0.996 183 Y CA -0.461 57.707 58.100 0.113 0.000 1.046 183 Y CB 1.993 40.587 38.460 0.224 0.000 1.226 183 Y HN 0.813 nan 8.280 nan 0.000 0.445 184 R N 3.248 123.873 120.500 0.210 0.000 2.368 184 R HA 0.572 4.912 4.340 -0.001 0.000 0.302 184 R C -1.967 174.476 176.300 0.237 0.000 1.002 184 R CA -0.456 55.710 56.100 0.110 0.000 0.929 184 R CB 0.669 30.993 30.300 0.040 0.000 1.073 184 R HN 0.665 nan 8.270 nan 0.000 0.464 185 F N 4.567 124.527 119.950 0.017 0.000 2.902 185 F HA 0.331 4.858 4.527 -0.001 0.000 0.368 185 F C -1.376 174.526 175.800 0.169 0.000 1.202 185 F CA -0.955 57.117 58.000 0.119 0.000 1.109 185 F CB 0.969 40.087 39.000 0.196 0.000 1.418 185 F HN 0.541 nan 8.300 nan 0.000 0.527 186 D N 5.746 126.019 120.400 -0.212 0.000 2.255 186 D HA 0.426 5.066 4.640 -0.001 0.000 0.249 186 D C -0.119 175.967 176.300 -0.356 0.000 1.078 186 D CA 0.243 54.170 54.000 -0.121 0.000 0.896 186 D CB 2.228 43.072 40.800 0.074 0.000 1.194 186 D HN 0.417 nan 8.370 nan 0.000 0.429 187 I N 2.146 122.663 120.570 -0.088 0.000 2.389 187 I HA 0.278 4.448 4.170 -0.001 0.000 0.288 187 I C 0.186 176.385 176.117 0.137 0.000 0.999 187 I CA -0.682 60.586 61.300 -0.054 0.000 1.129 187 I CB 1.170 39.213 38.000 0.073 0.000 1.288 187 I HN -0.033 nan 8.210 nan 0.000 0.444 188 R N 6.849 127.395 120.500 0.076 0.000 2.310 188 R HA 0.430 4.770 4.340 -0.001 0.000 0.316 188 R C 0.607 177.006 176.300 0.165 0.000 1.004 188 R CA -0.503 55.671 56.100 0.123 0.000 0.900 188 R CB 1.406 31.710 30.300 0.008 0.000 1.152 188 R HN 0.690 nan 8.270 nan 0.000 0.513 189 I N 0.709 121.419 120.570 0.232 0.000 2.286 189 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 189 I C 1.094 177.343 176.117 0.220 0.000 1.115 189 I CA 1.579 63.049 61.300 0.283 0.000 1.392 189 I CB 0.104 38.178 38.000 0.124 0.000 1.065 189 I HN 0.511 nan 8.210 nan 0.000 0.418 190 Q N -0.465 119.410 119.800 0.125 0.000 2.416 190 Q HA 0.472 4.812 4.340 -0.001 0.000 0.281 190 Q C -0.283 175.737 176.000 0.034 0.000 1.067 190 Q CA 0.062 55.910 55.803 0.074 0.000 0.809 190 Q CB 2.271 31.041 28.738 0.054 0.000 1.418 190 Q HN 0.294 nan 8.270 nan 0.000 0.411 191 G N 2.089 110.897 108.800 0.012 0.000 2.527 191 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.227 191 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.227 191 G C -0.694 174.188 174.900 -0.030 0.000 1.291 191 G CA -0.048 45.044 45.100 -0.013 0.000 0.904 191 G HN 0.765 nan 8.290 nan 0.000 0.577 192 E N 1.525 121.698 120.200 -0.044 0.000 2.606 192 E HA 0.358 4.708 4.350 -0.001 0.000 0.248 192 E C 1.388 177.945 176.600 -0.072 0.000 1.005 192 E CA 1.331 57.697 56.400 -0.057 0.000 0.946 192 E CB -0.681 28.981 29.700 -0.064 0.000 0.928 192 E HN 2.382 nan 8.360 nan 0.000 0.494 193 G N 3.955 112.714 108.800 -0.069 0.000 2.143 193 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.248 193 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.248 193 G C 0.096 174.939 174.900 -0.094 0.000 0.991 193 G CA 0.328 45.378 45.100 -0.083 0.000 0.689 193 G HN 0.688 nan 8.290 nan 0.000 0.522 194 E N 1.106 121.259 120.200 -0.078 0.000 2.558 194 E HA 0.229 4.579 4.350 -0.001 0.000 0.255 194 E C 0.746 177.234 176.600 -0.187 0.000 0.968 194 E CA 0.565 56.917 56.400 -0.080 0.000 0.939 194 E CB 0.216 29.895 29.700 -0.035 0.000 0.921 194 E HN 0.270 nan 8.360 nan 0.000 0.477 195 T N 3.086 117.460 114.554 -0.300 0.000 2.900 195 T HA 0.085 4.435 4.350 -0.001 0.000 0.307 195 T C -0.076 174.101 174.700 -0.872 0.000 1.065 195 T CA -0.669 61.100 62.100 -0.551 0.000 1.105 195 T CB 0.983 69.488 68.868 -0.606 0.000 0.979 195 T HN 0.267 nan 8.240 nan 0.000 0.544 196 V N 3.595 123.097 119.914 -0.686 0.000 2.555 196 V HA 0.330 4.449 4.120 -0.001 0.000 0.286 196 V C -0.423 175.072 176.094 -0.998 0.000 1.044 196 V CA -0.025 61.874 62.300 -0.669 0.000 1.026 196 V CB -0.163 31.383 31.823 -0.462 0.000 0.981 196 V HN 0.625 nan 8.190 nan 0.000 0.480 197 F N 4.133 123.841 119.950 -0.405 0.000 2.532 197 F HA 0.728 5.255 4.527 -0.000 0.000 0.321 197 F C -0.272 175.314 175.800 -0.357 0.000 1.089 197 F CA -0.911 56.882 58.000 -0.344 0.000 0.926 197 F CB 1.409 40.318 39.000 -0.152 0.000 1.168 197 F HN 0.248 nan 8.300 nan 0.000 0.459 198 F N 0.318 120.451 119.950 0.305 0.000 2.497 198 F HA 0.527 5.054 4.527 -0.001 0.000 0.331 198 F C -0.266 175.587 175.800 0.088 0.000 1.060 198 F CA -0.994 57.135 58.000 0.215 0.000 0.989 198 F CB 1.161 40.344 39.000 0.306 0.000 1.245 198 F HN 0.276 nan 8.300 nan 0.000 0.486 199 D N 0.644 121.209 120.400 0.274 0.000 2.787 199 D HA 0.575 5.214 4.640 -0.001 0.000 0.246 199 D C -1.242 175.093 176.300 0.058 0.000 1.150 199 D CA -0.214 53.786 54.000 0.000 0.000 0.864 199 D CB 1.434 42.247 40.800 0.023 0.000 1.481 199 D HN 0.289 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.930 119.950 -0.033 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 200 F CB 0.000 38.918 39.000 -0.137 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574