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 1s5i_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQMTQTPLT LSVTIGQPAS IScESSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFTGSGSGTD FTLRISRVEA EDLGVYYcVQ GTHFPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 V N 1.978 121.863 119.914 -0.049 0.000 2.353 2 V HA 0.175 4.295 4.120 0.001 0.000 0.264 2 V C 0.436 176.528 176.094 -0.004 0.000 1.049 2 V CA -0.235 62.057 62.300 -0.013 0.000 0.896 2 V CB 1.162 32.987 31.823 0.004 0.000 1.025 2 V HN 0.200 nan 8.190 nan 0.000 0.475 3 Q N 5.094 124.901 119.800 0.012 0.000 2.313 3 Q HA 0.253 4.593 4.340 0.001 0.000 0.266 3 Q C -0.684 175.335 176.000 0.033 0.000 0.989 3 Q CA -0.105 55.711 55.803 0.022 0.000 0.890 3 Q CB 0.631 29.384 28.738 0.026 0.000 1.200 3 Q HN 0.542 nan 8.270 nan 0.000 0.396 4 M N 3.659 123.281 119.600 0.036 0.000 2.043 4 M HA 0.255 4.735 4.480 0.001 0.000 0.322 4 M C -0.993 175.345 176.300 0.064 0.000 0.962 4 M CA -0.326 54.999 55.300 0.042 0.000 0.927 4 M CB 1.212 33.820 32.600 0.013 0.000 1.466 4 M HN 0.473 nan 8.290 nan 0.000 0.412 5 T N 3.726 118.323 114.554 0.072 0.000 2.767 5 T HA 0.490 4.841 4.350 0.001 0.000 0.288 5 T C 0.167 174.927 174.700 0.099 0.000 0.963 5 T CA -0.472 61.675 62.100 0.078 0.000 1.019 5 T CB 1.324 70.232 68.868 0.066 0.000 0.923 5 T HN 0.495 nan 8.240 nan 0.000 0.468 6 Q N 1.521 121.386 119.800 0.108 0.000 2.257 6 Q HA 0.691 5.031 4.340 0.001 0.000 0.262 6 Q C -0.683 175.385 176.000 0.113 0.000 0.997 6 Q CA -0.871 55.016 55.803 0.140 0.000 0.873 6 Q CB 2.011 30.847 28.738 0.164 0.000 1.312 6 Q HN 0.549 nan 8.270 nan 0.000 0.450 7 T N 2.323 116.949 114.554 0.121 0.000 3.105 7 T HA 0.417 4.767 4.350 0.001 0.000 0.321 7 T C -2.633 172.110 174.700 0.072 0.000 1.135 7 T CA -0.984 61.165 62.100 0.081 0.000 1.053 7 T CB 1.818 70.725 68.868 0.065 0.000 1.133 7 T HN 0.421 nan 8.240 nan 0.000 0.463 8 P HA 0.431 nan 4.420 nan 0.000 0.279 8 P C 0.567 177.895 177.300 0.047 0.000 1.276 8 P CA -0.681 62.444 63.100 0.041 0.000 0.801 8 P CB 1.357 33.073 31.700 0.026 0.000 1.127 9 L N -1.245 120.001 121.223 0.038 0.000 2.156 9 L HA 0.027 4.367 4.340 0.001 0.000 0.208 9 L C 1.510 178.399 176.870 0.032 0.000 1.095 9 L CA 1.460 56.321 54.840 0.035 0.000 0.770 9 L CB -0.325 41.749 42.059 0.026 0.000 0.914 9 L HN 0.496 nan 8.230 nan 0.000 0.439 10 T N -0.578 113.994 114.554 0.030 0.000 2.921 10 T HA 0.504 4.854 4.350 0.001 0.000 0.297 10 T C -1.360 173.361 174.700 0.035 0.000 1.013 10 T CA -0.489 61.632 62.100 0.035 0.000 0.990 10 T CB 1.617 70.501 68.868 0.026 0.000 1.023 10 T HN -0.068 nan 8.240 nan 0.000 0.447 11 L N 4.328 125.576 121.223 0.041 0.000 2.356 11 L HA 0.785 5.125 4.340 0.001 0.000 0.277 11 L C -0.418 176.478 176.870 0.044 0.000 0.996 11 L CA -0.137 54.720 54.840 0.028 0.000 0.822 11 L CB 2.086 44.145 42.059 -0.000 0.000 1.256 11 L HN 0.662 nan 8.230 nan 0.000 0.413 12 S N 4.071 119.798 115.700 0.046 0.000 2.433 12 S HA 0.827 5.297 4.470 0.001 0.000 0.310 12 S C -0.992 173.632 174.600 0.040 0.000 1.097 12 S CA -0.450 57.791 58.200 0.068 0.000 1.103 12 S CB 0.710 63.967 63.200 0.095 0.000 0.992 12 S HN 0.455 nan 8.310 nan 0.000 0.469 13 V N 3.903 123.835 119.914 0.029 0.000 2.789 13 V HA 0.521 4.641 4.120 0.001 0.000 0.311 13 V C 0.397 176.486 176.094 -0.008 0.000 1.073 13 V CA -0.961 61.339 62.300 -0.001 0.000 0.921 13 V CB 2.027 33.834 31.823 -0.028 0.000 1.009 13 V HN 0.879 nan 8.190 nan 0.000 0.426 14 T N 4.881 119.424 114.554 -0.018 0.000 2.794 14 T HA 0.383 4.733 4.350 0.001 0.000 0.296 14 T C 0.211 174.885 174.700 -0.042 0.000 0.949 14 T CA -0.548 61.532 62.100 -0.032 0.000 1.101 14 T CB 0.016 68.868 68.868 -0.027 0.000 0.905 14 T HN 0.382 nan 8.240 nan 0.000 0.516 15 I N 4.141 124.681 120.570 -0.049 0.000 3.076 15 I HA -0.022 4.148 4.170 0.001 0.000 0.321 15 I C 1.820 177.908 176.117 -0.048 0.000 1.216 15 I CA 2.201 63.471 61.300 -0.049 0.000 1.460 15 I CB -0.745 37.224 38.000 -0.052 0.000 1.313 15 I HN 1.183 nan 8.210 nan 0.000 0.546 16 G N 5.177 113.945 108.800 -0.053 0.000 2.217 16 G HA2 -0.232 3.729 3.960 0.001 0.000 0.246 16 G HA3 -0.232 3.729 3.960 0.001 0.000 0.246 16 G C 0.256 175.120 174.900 -0.059 0.000 0.990 16 G CA -0.137 44.931 45.100 -0.053 0.000 0.627 16 G HN 0.626 nan 8.290 nan 0.000 0.522 17 Q N 1.175 120.938 119.800 -0.061 0.000 2.215 17 Q HA 0.524 4.864 4.340 0.001 0.000 0.256 17 Q C -2.496 173.454 176.000 -0.083 0.000 0.972 17 Q CA -2.041 53.724 55.803 -0.063 0.000 0.889 17 Q CB 2.306 31.014 28.738 -0.049 0.000 1.281 17 Q HN 0.268 nan 8.270 nan 0.000 0.456 18 P HA 0.158 nan 4.420 nan 0.000 0.275 18 P C -1.469 175.765 177.300 -0.111 0.000 1.228 18 P CA 0.028 63.062 63.100 -0.110 0.000 0.786 18 P CB 0.987 32.630 31.700 -0.095 0.000 0.927 19 A N 1.781 124.513 122.820 -0.147 0.000 2.413 19 A HA 0.670 4.990 4.320 0.001 0.000 0.307 19 A C -0.609 176.871 177.584 -0.173 0.000 1.087 19 A CA -0.642 51.305 52.037 -0.150 0.000 0.750 19 A CB 1.502 20.398 19.000 -0.174 0.000 1.296 19 A HN 0.493 nan 8.150 nan 0.000 0.423 20 S N 1.042 116.652 115.700 -0.150 0.000 2.619 20 S HA 0.673 5.143 4.470 0.001 0.000 0.280 20 S C -1.195 173.326 174.600 -0.132 0.000 1.150 20 S CA -0.467 57.642 58.200 -0.152 0.000 0.978 20 S CB 0.298 63.438 63.200 -0.100 0.000 1.041 20 S HN 0.568 nan 8.310 nan 0.000 0.485 21 I N 3.186 123.650 120.570 -0.177 0.000 2.474 21 I HA 0.481 4.652 4.170 0.001 0.000 0.294 21 I C 0.072 176.211 176.117 0.037 0.000 1.005 21 I CA -0.659 60.593 61.300 -0.081 0.000 1.113 21 I CB 2.160 40.082 38.000 -0.131 0.000 1.289 21 I HN 0.573 nan 8.210 nan 0.000 0.436 22 S N 5.017 120.808 115.700 0.153 0.000 2.454 22 S HA 0.536 5.006 4.470 0.001 0.000 0.306 22 S C -0.994 173.809 174.600 0.337 0.000 1.100 22 S CA -0.439 57.897 58.200 0.227 0.000 1.087 22 S CB 1.244 64.517 63.200 0.122 0.000 1.019 22 S HN 0.756 nan 8.310 nan 0.000 0.480 23 c N 4.164 123.018 118.600 0.423 0.000 2.455 23 c HA 0.841 5.411 4.570 0.001 0.000 0.320 23 c C -0.847 173.402 174.090 0.266 0.000 1.226 23 c CA -0.288 56.236 56.329 0.324 0.000 1.569 23 c CB 0.683 43.339 42.510 0.243 0.000 2.200 23 c HN 1.048 nan 8.230 nan 0.000 0.491 24 E N 3.024 123.334 120.200 0.184 0.000 2.291 24 E HA 0.554 4.904 4.350 0.001 0.000 0.276 24 E C -0.794 175.883 176.600 0.128 0.000 0.896 24 E CA -0.181 56.305 56.400 0.144 0.000 0.774 24 E CB 1.834 31.581 29.700 0.078 0.000 1.227 24 E HN 0.846 nan 8.360 nan 0.000 0.413 25 S N 2.064 117.856 115.700 0.154 0.000 2.690 25 S HA 0.303 4.774 4.470 0.001 0.000 0.291 25 S C 0.971 175.621 174.600 0.084 0.000 1.138 25 S CA -0.060 58.211 58.200 0.118 0.000 1.013 25 S CB 1.542 64.832 63.200 0.150 0.000 1.053 25 S HN 0.629 nan 8.310 nan 0.000 0.539 26 S N 0.420 116.160 115.700 0.067 0.000 2.489 26 S HA -0.018 4.453 4.470 0.001 0.000 0.228 26 S C 1.318 175.955 174.600 0.061 0.000 0.995 26 S CA 0.766 58.998 58.200 0.054 0.000 0.934 26 S CB -0.646 62.579 63.200 0.042 0.000 0.771 26 S HN 1.166 nan 8.310 nan 0.000 0.522 27 S N 1.264 116.962 115.700 -0.004 0.000 2.699 27 S HA 0.065 4.536 4.470 0.001 0.000 0.277 27 S C 0.966 175.567 174.600 0.002 0.000 1.062 27 S CA 0.144 58.342 58.200 -0.003 0.000 1.116 27 S CB -0.936 62.265 63.200 0.002 0.000 0.977 27 S HN 0.564 nan 8.310 nan 0.000 0.498 28 N N 2.164 120.873 118.700 0.014 0.000 2.449 28 N HA 0.363 5.104 4.740 0.001 0.000 0.191 28 N C 1.310 176.811 175.510 -0.015 0.000 1.161 28 N CA 0.857 53.915 53.050 0.013 0.000 0.863 28 N CB -0.268 38.248 38.487 0.047 0.000 0.980 28 N HN 0.816 nan 8.380 nan 0.000 0.458 29 G N -0.842 107.936 108.800 -0.036 0.000 2.176 29 G HA2 -0.316 3.645 3.960 0.001 0.000 0.253 29 G HA3 -0.316 3.645 3.960 0.001 0.000 0.253 29 G C -0.249 174.593 174.900 -0.097 0.000 0.979 29 G CA 0.269 45.339 45.100 -0.051 0.000 0.641 29 G HN 0.494 nan 8.290 nan 0.000 0.530 30 K N 0.698 120.994 120.400 -0.173 0.000 2.164 30 K HA 0.584 4.905 4.320 0.001 0.000 0.258 30 K C -0.425 175.858 176.600 -0.528 0.000 0.951 30 K CA -0.363 55.729 56.287 -0.325 0.000 0.844 30 K CB 1.459 33.739 32.500 -0.367 0.000 1.099 30 K HN 0.059 nan 8.250 nan 0.000 0.435 31 T N 2.704 117.003 114.554 -0.426 0.000 2.743 31 T HA 0.232 4.582 4.350 0.001 0.000 0.292 31 T C -0.850 173.588 174.700 -0.435 0.000 0.972 31 T CA -0.443 61.447 62.100 -0.350 0.000 0.967 31 T CB 0.062 68.873 68.868 -0.095 0.000 0.926 31 T HN 0.273 nan 8.240 nan 0.000 0.459 32 Y N 3.770 124.019 120.300 -0.084 0.000 2.802 32 Y HA 0.535 5.085 4.550 0.001 0.000 0.330 32 Y C -0.057 175.718 175.900 -0.208 0.000 1.193 32 Y CA -1.153 56.885 58.100 -0.104 0.000 1.427 32 Y CB 0.009 38.425 38.460 -0.072 0.000 1.357 32 Y HN 0.449 nan 8.280 nan 0.000 0.501 33 L N 3.254 124.376 121.223 -0.168 0.000 2.410 33 L HA 0.632 4.972 4.340 0.001 0.000 0.270 33 L C -1.334 175.405 176.870 -0.218 0.000 0.983 33 L CA -0.355 54.267 54.840 -0.363 0.000 0.822 33 L CB 1.228 42.802 42.059 -0.808 0.000 1.285 33 L HN 0.344 nan 8.230 nan 0.000 0.409 34 N N 3.178 121.729 118.700 -0.249 0.000 2.380 34 N HA 0.472 5.213 4.740 0.001 0.000 0.290 34 N C -1.933 173.435 175.510 -0.238 0.000 1.236 34 N CA -0.327 52.668 53.050 -0.092 0.000 0.780 34 N CB 1.739 40.224 38.487 -0.004 0.000 1.438 34 N HN 0.511 nan 8.380 nan 0.000 0.491 35 W N 1.158 122.514 121.300 0.093 0.000 2.538 35 W HA 0.550 5.210 4.660 0.000 0.000 0.322 35 W C -0.360 176.244 176.519 0.141 0.000 1.028 35 W CA -0.485 56.945 57.345 0.143 0.000 1.228 35 W CB 1.018 30.576 29.460 0.163 0.000 1.356 35 W HN 0.125 nan 8.180 nan 0.000 0.452 36 L N 4.270 125.718 121.223 0.376 0.000 2.334 36 L HA 0.717 5.057 4.340 0.001 0.000 0.270 36 L C -0.693 176.326 176.870 0.249 0.000 1.018 36 L CA -1.425 53.577 54.840 0.270 0.000 0.811 36 L CB 1.331 43.532 42.059 0.236 0.000 1.271 36 L HN 0.240 nan 8.230 nan 0.000 0.443 37 L N 1.893 123.152 121.223 0.059 0.000 2.410 37 L HA 0.471 4.811 4.340 0.001 0.000 0.270 37 L C -0.974 175.849 176.870 -0.078 0.000 0.983 37 L CA -0.000 54.726 54.840 -0.190 0.000 0.822 37 L CB 1.953 43.794 42.059 -0.364 0.000 1.285 37 L HN 0.658 nan 8.230 nan 0.000 0.409 38 Q N 4.667 124.427 119.800 -0.067 0.000 2.347 38 Q HA 0.501 4.841 4.340 0.001 0.000 0.265 38 Q C -1.054 174.927 176.000 -0.032 0.000 1.024 38 Q CA -0.625 55.183 55.803 0.010 0.000 0.731 38 Q CB 1.128 29.955 28.738 0.148 0.000 1.245 38 Q HN 0.729 nan 8.270 nan 0.000 0.472 39 R N 3.299 123.779 120.500 -0.034 0.000 2.615 39 R HA 0.342 4.682 4.340 0.001 0.000 0.270 39 R C -2.300 174.005 176.300 0.007 0.000 1.081 39 R CA -1.699 54.391 56.100 -0.017 0.000 1.154 39 R CB 0.046 30.339 30.300 -0.011 0.000 1.063 39 R HN 0.473 nan 8.270 nan 0.000 0.519 40 P HA -0.054 nan 4.420 nan 0.000 0.264 40 P C 0.360 177.671 177.300 0.019 0.000 1.183 40 P CA 0.936 64.053 63.100 0.028 0.000 0.763 40 P CB 0.455 32.176 31.700 0.036 0.000 0.807 41 G N 1.223 110.036 108.800 0.020 0.000 2.168 41 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 41 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 41 G C -0.021 174.882 174.900 0.005 0.000 0.997 41 G CA 0.044 45.151 45.100 0.013 0.000 0.708 41 G HN 0.597 nan 8.290 nan 0.000 0.520 42 Q N -0.994 118.809 119.800 0.004 0.000 2.683 42 Q HA 0.671 5.011 4.340 0.001 0.000 0.302 42 Q C -0.353 175.642 176.000 -0.007 0.000 1.042 42 Q CA -0.704 55.097 55.803 -0.004 0.000 0.773 42 Q CB 1.489 30.224 28.738 -0.006 0.000 1.508 42 Q HN 0.193 nan 8.270 nan 0.000 0.459 43 S N 1.400 117.091 115.700 -0.015 0.000 2.632 43 S HA 0.414 4.884 4.470 0.001 0.000 0.271 43 S C -2.355 172.231 174.600 -0.022 0.000 1.260 43 S CA -0.943 57.242 58.200 -0.025 0.000 1.010 43 S CB 0.406 63.588 63.200 -0.030 0.000 0.965 43 S HN 0.297 nan 8.310 nan 0.000 0.534 44 P HA 0.197 nan 4.420 nan 0.000 0.269 44 P C -0.791 176.503 177.300 -0.010 0.000 1.209 44 P CA -0.129 62.960 63.100 -0.018 0.000 0.776 44 P CB 0.358 32.010 31.700 -0.080 0.000 0.876 45 K N 2.537 122.939 120.400 0.003 0.000 2.507 45 K HA 0.313 4.633 4.320 0.001 0.000 0.252 45 K C -0.520 176.089 176.600 0.016 0.000 0.943 45 K CA -0.834 55.450 56.287 -0.005 0.000 0.808 45 K CB 1.414 33.897 32.500 -0.027 0.000 1.142 45 K HN 0.284 nan 8.250 nan 0.000 0.426 46 R N 4.582 125.096 120.500 0.024 0.000 2.489 46 R HA 0.116 4.456 4.340 0.001 0.000 0.287 46 R C 0.312 176.642 176.300 0.051 0.000 1.053 46 R CA 0.228 56.363 56.100 0.058 0.000 1.036 46 R CB 0.445 30.769 30.300 0.040 0.000 0.966 46 R HN 0.737 nan 8.270 nan 0.000 0.432 47 L N 4.635 125.915 121.223 0.094 0.000 2.609 47 L HA 0.341 4.681 4.340 0.001 0.000 0.230 47 L C 0.275 177.233 176.870 0.146 0.000 1.064 47 L CA 0.179 55.039 54.840 0.034 0.000 0.873 47 L CB 0.478 42.479 42.059 -0.096 0.000 1.139 47 L HN 0.544 nan 8.230 nan 0.000 0.490 48 I N -0.263 120.464 120.570 0.262 0.000 2.692 48 I HA 0.263 4.433 4.170 0.001 0.000 0.293 48 I C -1.407 174.928 176.117 0.364 0.000 1.200 48 I CA -0.858 60.630 61.300 0.314 0.000 1.036 48 I CB 2.513 40.709 38.000 0.326 0.000 1.258 48 I HN -0.095 nan 8.210 nan 0.000 0.421 49 Y N 3.795 124.158 120.300 0.106 0.000 2.602 49 Y HA 0.755 5.305 4.550 0.001 0.000 0.342 49 Y C 0.162 176.103 175.900 0.067 0.000 1.029 49 Y CA -2.223 55.920 58.100 0.072 0.000 1.080 49 Y CB 0.828 39.324 38.460 0.058 0.000 1.284 49 Y HN 0.464 nan 8.280 nan 0.000 0.485 50 L N 2.331 123.597 121.223 0.072 0.000 3.660 50 L HA -0.324 4.017 4.340 0.001 0.000 0.440 50 L C 1.328 178.159 176.870 -0.066 0.000 1.262 50 L CA 0.876 55.683 54.840 -0.054 0.000 0.837 50 L CB -1.555 40.428 42.059 -0.126 0.000 1.689 50 L HN 1.185 nan 8.230 nan 0.000 0.890 51 V N -1.613 118.296 119.914 -0.008 0.000 1.282 51 V HA -0.493 3.627 4.120 0.001 0.000 0.028 51 V C 1.482 177.661 176.094 0.142 0.000 1.758 51 V CA 3.154 65.512 62.300 0.097 0.000 2.654 51 V CB -0.968 30.939 31.823 0.141 0.000 1.549 51 V HN 1.209 nan 8.190 nan 0.000 0.905 52 S N -2.428 113.289 115.700 0.028 0.000 2.684 52 S HA 0.391 4.861 4.470 0.001 0.000 0.268 52 S C 0.285 174.846 174.600 -0.064 0.000 1.075 52 S CA -0.084 58.125 58.200 0.016 0.000 1.184 52 S CB 0.194 63.403 63.200 0.015 0.000 1.129 52 S HN 0.650 nan 8.310 nan 0.000 0.630 53 K N 2.163 122.429 120.400 -0.223 0.000 2.383 53 K HA 0.380 4.701 4.320 0.001 0.000 0.286 53 K C -0.566 175.902 176.600 -0.219 0.000 1.051 53 K CA -0.282 55.769 56.287 -0.392 0.000 0.974 53 K CB 0.612 32.502 32.500 -1.015 0.000 0.968 53 K HN 0.198 nan 8.250 nan 0.000 0.475 54 L N 2.684 123.894 121.223 -0.021 0.000 2.417 54 L HA 0.094 4.434 4.340 0.001 0.000 0.268 54 L C 0.811 177.837 176.870 0.259 0.000 1.158 54 L CA 0.555 55.464 54.840 0.116 0.000 0.819 54 L CB 0.406 42.524 42.059 0.098 0.000 1.112 54 L HN 0.483 nan 8.230 nan 0.000 0.458 55 D N 0.254 120.798 120.400 0.240 0.000 2.294 55 D HA 0.077 4.717 4.640 0.001 0.000 0.250 55 D C -0.279 176.090 176.300 0.114 0.000 1.058 55 D CA -0.198 53.928 54.000 0.210 0.000 0.950 55 D CB 1.583 42.453 40.800 0.117 0.000 1.158 55 D HN 0.432 nan 8.370 nan 0.000 0.453 56 S N -0.299 115.447 115.700 0.077 0.000 2.575 56 S HA 0.264 4.734 4.470 0.001 0.000 0.295 56 S C 1.244 175.867 174.600 0.037 0.000 1.267 56 S CA 0.913 59.144 58.200 0.052 0.000 1.074 56 S CB -0.177 63.040 63.200 0.029 0.000 0.829 56 S HN 0.670 nan 8.310 nan 0.000 0.497 57 G N 3.030 111.855 108.800 0.042 0.000 2.199 57 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 57 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 57 G C 0.137 175.062 174.900 0.041 0.000 0.982 57 G CA 0.085 45.206 45.100 0.036 0.000 0.632 57 G HN 1.006 nan 8.290 nan 0.000 0.529 58 V N 2.539 122.479 119.914 0.043 0.000 2.530 58 V HA 0.392 4.512 4.120 0.001 0.000 0.282 58 V C -1.125 175.043 176.094 0.125 0.000 1.048 58 V CA -1.128 61.193 62.300 0.033 0.000 0.997 58 V CB 1.136 32.949 31.823 -0.016 0.000 0.987 58 V HN 0.163 nan 8.190 nan 0.000 0.477 59 P HA 0.047 nan 4.420 nan 0.000 0.266 59 P C 0.546 177.997 177.300 0.252 0.000 1.195 59 P CA -0.047 63.206 63.100 0.255 0.000 0.768 59 P CB 0.478 32.380 31.700 0.336 0.000 0.838 60 D N 1.871 122.349 120.400 0.131 0.000 2.228 60 D HA -0.168 4.472 4.640 0.001 0.000 0.203 60 D C 1.768 178.100 176.300 0.054 0.000 0.988 60 D CA 1.119 55.169 54.000 0.083 0.000 0.864 60 D CB 0.024 40.849 40.800 0.041 0.000 0.928 60 D HN 0.363 nan 8.370 nan 0.000 0.469 61 R N -0.317 120.189 120.500 0.010 0.000 2.103 61 R HA -0.136 4.204 4.340 0.001 0.000 0.242 61 R C 0.761 176.918 176.300 -0.239 0.000 1.142 61 R CA 0.535 56.533 56.100 -0.169 0.000 0.960 61 R CB -0.611 29.485 30.300 -0.340 0.000 0.858 61 R HN 0.184 nan 8.270 nan 0.000 0.439 62 F N 0.877 120.817 119.950 -0.017 0.000 2.471 62 F HA 0.140 4.668 4.527 0.000 0.000 0.353 62 F C 0.681 176.452 175.800 -0.047 0.000 1.113 62 F CA 0.394 58.370 58.000 -0.040 0.000 1.262 62 F CB 0.957 39.955 39.000 -0.003 0.000 1.146 62 F HN -0.213 nan 8.300 nan 0.000 0.578 63 T N 1.297 115.894 114.554 0.072 0.000 2.993 63 T HA 0.626 4.976 4.350 0.001 0.000 0.312 63 T C -0.341 174.344 174.700 -0.025 0.000 1.115 63 T CA -0.913 61.198 62.100 0.018 0.000 1.027 63 T CB 1.731 70.585 68.868 -0.023 0.000 1.116 63 T HN 0.873 nan 8.240 nan 0.000 0.464 64 G N 1.150 109.959 108.800 0.016 0.000 2.495 64 G HA2 0.704 4.665 3.960 0.001 0.000 0.318 64 G HA3 0.704 4.665 3.960 0.001 0.000 0.318 64 G C -0.741 174.216 174.900 0.094 0.000 1.257 64 G CA -0.573 44.554 45.100 0.045 0.000 0.962 64 G HN 0.900 nan 8.290 nan 0.000 0.483 65 S N 0.187 115.976 115.700 0.147 0.000 2.625 65 S HA 0.966 5.437 4.470 0.001 0.000 0.271 65 S C -0.167 174.575 174.600 0.237 0.000 1.161 65 S CA 0.248 58.535 58.200 0.145 0.000 0.820 65 S CB 1.771 65.010 63.200 0.065 0.000 1.137 65 S HN 2.540 nan 8.310 nan 0.000 0.470 66 G N 0.013 108.911 108.800 0.164 0.000 2.369 66 G HA2 0.473 4.433 3.960 0.001 0.000 0.307 66 G HA3 0.473 4.433 3.960 0.001 0.000 0.307 66 G C -0.880 174.025 174.900 0.008 0.000 1.327 66 G CA 0.034 45.159 45.100 0.042 0.000 0.963 66 G HN 1.779 nan 8.290 nan 0.000 0.590 67 S N -1.370 114.133 115.700 -0.328 0.000 2.606 67 S HA 0.671 5.141 4.470 0.001 0.000 0.290 67 S C 0.905 175.356 174.600 -0.248 0.000 1.103 67 S CA 1.305 59.445 58.200 -0.101 0.000 0.870 67 S CB 0.806 63.978 63.200 -0.047 0.000 1.077 67 S HN 2.932 nan 8.310 nan 0.000 0.448 68 G N 3.160 111.962 108.800 0.003 0.000 3.181 68 G HA2 -0.357 3.604 3.960 0.001 0.000 0.322 68 G HA3 -0.357 3.604 3.960 0.001 0.000 0.322 68 G C 0.866 175.782 174.900 0.027 0.000 1.246 68 G CA 1.646 46.754 45.100 0.014 0.000 0.989 68 G HN 2.010 nan 8.290 nan 0.000 0.607 69 T N -2.050 112.400 114.554 -0.173 0.000 3.091 69 T HA 0.543 4.893 4.350 0.001 0.000 0.277 69 T C -0.159 174.358 174.700 -0.306 0.000 0.996 69 T CA 0.953 62.993 62.100 -0.100 0.000 0.897 69 T CB 0.713 69.573 68.868 -0.014 0.000 1.109 69 T HN 0.464 nan 8.240 nan 0.000 0.534 70 D N 0.578 120.518 120.400 -0.766 0.000 2.686 70 D HA 0.580 5.221 4.640 0.001 0.000 0.249 70 D C -1.388 174.381 176.300 -0.885 0.000 1.260 70 D CA -0.341 53.312 54.000 -0.578 0.000 0.910 70 D CB 1.260 41.905 40.800 -0.258 0.000 1.323 70 D HN 0.191 nan 8.370 nan 0.000 0.561 71 F N 0.476 120.511 119.950 0.141 0.000 2.561 71 F HA 0.738 5.266 4.527 0.001 0.000 0.321 71 F C 0.430 176.416 175.800 0.310 0.000 1.065 71 F CA -0.722 57.415 58.000 0.228 0.000 0.934 71 F CB 2.363 41.526 39.000 0.271 0.000 1.215 71 F HN -0.028 nan 8.300 nan 0.000 0.471 72 T N 2.506 117.308 114.554 0.413 0.000 2.952 72 T HA 0.507 4.857 4.350 0.001 0.000 0.305 72 T C -1.807 172.847 174.700 -0.076 0.000 1.064 72 T CA -0.464 61.745 62.100 0.182 0.000 1.008 72 T CB 1.828 70.729 68.868 0.054 0.000 1.078 72 T HN 0.472 nan 8.240 nan 0.000 0.459 73 L N 3.527 124.453 121.223 -0.495 0.000 2.280 73 L HA 0.664 5.004 4.340 0.001 0.000 0.287 73 L C -0.140 176.478 176.870 -0.421 0.000 1.023 73 L CA -0.382 53.987 54.840 -0.784 0.000 0.819 73 L CB 0.782 41.887 42.059 -1.590 0.000 1.212 73 L HN 0.525 nan 8.230 nan 0.000 0.420 74 R N 5.972 126.311 120.500 -0.268 0.000 2.387 74 R HA 0.585 4.926 4.340 0.001 0.000 0.314 74 R C -1.389 174.775 176.300 -0.225 0.000 0.958 74 R CA -0.640 55.334 56.100 -0.209 0.000 0.846 74 R CB 1.031 31.248 30.300 -0.138 0.000 1.147 74 R HN 0.753 nan 8.270 nan 0.000 0.447 75 I N 4.336 124.739 120.570 -0.278 0.000 2.328 75 I HA 0.062 4.233 4.170 0.001 0.000 0.287 75 I C 1.598 177.546 176.117 -0.282 0.000 1.012 75 I CA -0.358 60.706 61.300 -0.392 0.000 1.195 75 I CB 1.986 39.701 38.000 -0.475 0.000 1.350 75 I HN 0.807 nan 8.210 nan 0.000 0.464 76 S N 6.450 121.998 115.700 -0.253 0.000 2.365 76 S HA -0.172 4.299 4.470 0.001 0.000 0.225 76 S C 0.876 175.383 174.600 -0.156 0.000 1.039 76 S CA 0.795 58.893 58.200 -0.169 0.000 1.033 76 S CB -0.122 62.997 63.200 -0.136 0.000 0.887 76 S HN 0.799 nan 8.310 nan 0.000 0.447 77 R N -0.025 120.364 120.500 -0.185 0.000 2.510 77 R HA 0.654 4.994 4.340 0.001 0.000 0.287 77 R C -1.711 174.489 176.300 -0.166 0.000 1.084 77 R CA -0.816 55.199 56.100 -0.143 0.000 0.934 77 R CB 1.303 31.541 30.300 -0.103 0.000 1.201 77 R HN 0.072 nan 8.270 nan 0.000 0.431 78 V N 2.865 122.696 119.914 -0.138 0.000 2.775 78 V HA 0.244 4.365 4.120 0.001 0.000 0.299 78 V C 0.403 176.455 176.094 -0.070 0.000 1.062 78 V CA 0.011 62.241 62.300 -0.117 0.000 1.063 78 V CB 1.223 32.993 31.823 -0.088 0.000 0.994 78 V HN 0.822 nan 8.190 nan 0.000 0.483 79 E N 1.459 121.636 120.200 -0.038 0.000 2.445 79 E HA 0.596 4.947 4.350 0.001 0.000 0.273 79 E C 0.699 177.306 176.600 0.011 0.000 0.961 79 E CA -0.468 55.924 56.400 -0.014 0.000 0.807 79 E CB 1.904 31.603 29.700 -0.002 0.000 1.362 79 E HN 0.531 nan 8.360 nan 0.000 0.453 80 A N 0.881 123.704 122.820 0.004 0.000 1.972 80 A HA -0.205 4.116 4.320 0.001 0.000 0.219 80 A C 1.677 179.282 177.584 0.034 0.000 1.169 80 A CA 1.795 53.836 52.037 0.006 0.000 0.635 80 A CB -0.760 18.233 19.000 -0.013 0.000 0.810 80 A HN 0.687 nan 8.150 nan 0.000 0.446 81 E N -0.436 119.793 120.200 0.049 0.000 2.533 81 E HA -0.107 4.243 4.350 0.001 0.000 0.201 81 E C -0.282 176.393 176.600 0.125 0.000 1.097 81 E CA 0.819 57.262 56.400 0.072 0.000 0.887 81 E CB -0.181 29.562 29.700 0.072 0.000 0.855 81 E HN 0.439 nan 8.360 nan 0.000 0.540 82 D N 0.718 121.208 120.400 0.150 0.000 2.363 82 D HA 0.150 4.790 4.640 0.001 0.000 0.214 82 D C 0.211 176.662 176.300 0.251 0.000 1.093 82 D CA -0.127 54.032 54.000 0.264 0.000 0.837 82 D CB 0.339 41.299 40.800 0.266 0.000 0.948 82 D HN 0.199 nan 8.370 nan 0.000 0.507 83 L N 0.634 121.943 121.223 0.142 0.000 2.453 83 L HA 0.408 4.748 4.340 0.001 0.000 0.272 83 L C 1.016 177.938 176.870 0.088 0.000 1.182 83 L CA 0.530 55.442 54.840 0.121 0.000 0.858 83 L CB 0.578 42.676 42.059 0.064 0.000 1.120 83 L HN 0.183 nan 8.230 nan 0.000 0.474 84 G N 2.584 111.441 108.800 0.094 0.000 2.352 84 G HA2 0.188 4.148 3.960 0.001 0.000 0.283 84 G HA3 0.188 4.148 3.960 0.001 0.000 0.283 84 G C -1.874 173.022 174.900 -0.007 0.000 1.308 84 G CA -0.709 44.392 45.100 -0.000 0.000 0.892 84 G HN 0.414 nan 8.290 nan 0.000 0.504 85 V N 0.389 120.233 119.914 -0.117 0.000 2.513 85 V HA 0.642 4.763 4.120 0.001 0.000 0.299 85 V C -1.095 174.808 176.094 -0.318 0.000 1.035 85 V CA -0.655 61.546 62.300 -0.166 0.000 0.889 85 V CB 1.320 32.993 31.823 -0.250 0.000 0.988 85 V HN 0.590 nan 8.190 nan 0.000 0.440 86 Y N 3.860 124.068 120.300 -0.152 0.000 2.331 86 Y HA 0.666 5.217 4.550 0.001 0.000 0.338 86 Y C -0.442 175.460 175.900 0.003 0.000 0.992 86 Y CA -0.600 57.535 58.100 0.057 0.000 1.121 86 Y CB 1.321 39.895 38.460 0.190 0.000 1.184 86 Y HN 0.539 nan 8.280 nan 0.000 0.469 87 Y N 1.397 121.915 120.300 0.364 0.000 2.468 87 Y HA 0.606 5.156 4.550 0.000 0.000 0.342 87 Y C -0.121 175.829 175.900 0.083 0.000 1.021 87 Y CA -1.583 56.660 58.100 0.238 0.000 1.079 87 Y CB 1.429 40.005 38.460 0.194 0.000 1.226 87 Y HN 0.646 nan 8.280 nan 0.000 0.460 88 c N 1.011 119.580 118.600 -0.050 0.000 2.351 88 c HA 0.949 5.520 4.570 0.001 0.000 0.326 88 c C -0.333 173.565 174.090 -0.320 0.000 1.272 88 c CA -1.042 54.912 56.329 -0.624 0.000 1.650 88 c CB -0.284 41.493 42.510 -1.223 0.000 2.257 88 c HN 0.598 nan 8.230 nan 0.000 0.505 89 V N 3.103 122.786 119.914 -0.385 0.000 2.881 89 V HA 0.650 4.771 4.120 0.001 0.000 0.316 89 V C -0.459 175.386 176.094 -0.414 0.000 1.070 89 V CA -0.264 61.761 62.300 -0.458 0.000 0.976 89 V CB 1.642 33.152 31.823 -0.522 0.000 1.038 89 V HN 0.979 nan 8.190 nan 0.000 0.446 90 Q N 1.645 121.206 119.800 -0.397 0.000 2.310 90 Q HA 0.504 4.845 4.340 0.001 0.000 0.270 90 Q C -0.230 175.647 176.000 -0.205 0.000 1.025 90 Q CA -0.251 55.396 55.803 -0.259 0.000 0.772 90 Q CB 1.873 30.498 28.738 -0.187 0.000 1.253 90 Q HN 0.971 nan 8.270 nan 0.000 0.450 91 G N 2.279 111.015 108.800 -0.107 0.000 4.331 91 G HA2 0.190 4.151 3.960 0.001 0.000 0.299 91 G HA3 0.190 4.151 3.960 0.001 0.000 0.299 91 G C 0.382 175.273 174.900 -0.016 0.000 1.158 91 G CA 0.058 45.101 45.100 -0.094 0.000 0.916 91 G HN 0.638 nan 8.290 nan 0.000 0.553 92 T N -0.947 113.660 114.554 0.088 0.000 3.046 92 T HA 0.174 4.525 4.350 0.001 0.000 0.242 92 T C 0.341 175.133 174.700 0.152 0.000 1.018 92 T CA 0.501 62.707 62.100 0.178 0.000 1.131 92 T CB 0.134 69.102 68.868 0.167 0.000 0.904 92 T HN 0.382 nan 8.240 nan 0.000 0.459 93 H N -0.066 119.035 119.070 0.051 0.000 2.539 93 H HA 0.400 4.956 4.556 0.000 0.000 0.332 93 H C -1.264 174.107 175.328 0.071 0.000 1.031 93 H CA -1.212 54.878 56.048 0.071 0.000 1.206 93 H CB 1.006 30.802 29.762 0.058 0.000 1.446 93 H HN 0.157 nan 8.280 nan 0.000 0.496 94 F N 7.500 127.511 119.950 0.101 0.000 2.538 94 F HA 0.198 4.725 4.527 0.000 0.000 0.371 94 F C -1.914 173.843 175.800 -0.072 0.000 1.087 94 F CA -1.389 56.607 58.000 -0.006 0.000 1.250 94 F CB 0.563 39.566 39.000 0.005 0.000 1.110 94 F HN 0.392 nan 8.300 nan 0.000 0.570 95 P HA 0.182 nan 4.420 nan 0.000 0.279 95 P C -1.137 175.953 177.300 -0.350 0.000 1.252 95 P CA -0.772 61.791 63.100 -0.895 0.000 0.811 95 P CB 0.990 32.164 31.700 -0.876 0.000 1.035 96 R N 1.174 121.518 120.500 -0.259 0.000 2.522 96 R HA 0.255 4.595 4.340 0.001 0.000 0.284 96 R C -0.175 175.965 176.300 -0.267 0.000 1.032 96 R CA 0.313 56.270 56.100 -0.238 0.000 1.049 96 R CB -0.035 30.128 30.300 -0.229 0.000 0.956 96 R HN 0.704 nan 8.270 nan 0.000 0.422 97 T N 0.817 115.176 114.554 -0.326 0.000 2.906 97 T HA 0.592 4.943 4.350 0.001 0.000 0.295 97 T C -0.659 173.800 174.700 -0.402 0.000 1.075 97 T CA -0.823 61.147 62.100 -0.216 0.000 1.005 97 T CB 1.168 69.985 68.868 -0.085 0.000 1.136 97 T HN 0.336 nan 8.240 nan 0.000 0.498 98 F N -0.083 119.826 119.950 -0.068 0.000 2.556 98 F HA 0.755 5.283 4.527 0.001 0.000 0.327 98 F C 1.091 176.898 175.800 0.011 0.000 1.059 98 F CA -0.823 57.148 58.000 -0.048 0.000 0.953 98 F CB 1.475 40.428 39.000 -0.077 0.000 1.227 98 F HN 1.010 nan 8.300 nan 0.000 0.478 99 G N -0.299 108.648 108.800 0.245 0.000 2.504 99 G HA2 0.409 4.370 3.960 0.001 0.000 0.288 99 G HA3 0.409 4.370 3.960 0.001 0.000 0.288 99 G C 0.942 176.010 174.900 0.280 0.000 1.182 99 G CA -0.311 44.904 45.100 0.191 0.000 0.894 99 G HN 0.937 nan 8.290 nan 0.000 0.521 100 G N -0.919 107.994 108.800 0.188 0.000 2.479 100 G HA2 0.398 4.358 3.960 0.001 0.000 0.220 100 G HA3 0.398 4.358 3.960 0.001 0.000 0.220 100 G C 1.068 176.061 174.900 0.154 0.000 1.115 100 G CA 1.094 46.298 45.100 0.172 0.000 0.757 100 G HN 2.061 nan 8.290 nan 0.000 0.560 101 G N -2.301 106.544 108.800 0.075 0.000 2.719 101 G HA2 0.164 4.124 3.960 0.001 0.000 0.686 101 G HA3 0.164 4.124 3.960 0.001 0.000 0.686 101 G C -0.564 174.262 174.900 -0.124 0.000 1.201 101 G CA -0.329 44.582 45.100 -0.315 0.000 0.768 101 G HN 0.626 nan 8.290 nan 0.000 0.629 102 T N 1.910 116.424 114.554 -0.067 0.000 2.812 102 T HA 0.553 4.904 4.350 0.001 0.000 0.282 102 T C 0.139 174.887 174.700 0.080 0.000 0.990 102 T CA -0.542 61.589 62.100 0.051 0.000 0.960 102 T CB 1.619 70.561 68.868 0.122 0.000 0.948 102 T HN 0.749 nan 8.240 nan 0.000 0.438 103 K N 3.376 123.811 120.400 0.058 0.000 2.248 103 K HA 0.490 4.810 4.320 0.001 0.000 0.281 103 K C -0.974 175.698 176.600 0.120 0.000 1.054 103 K CA -0.899 55.439 56.287 0.084 0.000 0.903 103 K CB 0.276 32.808 32.500 0.054 0.000 1.077 103 K HN 0.384 nan 8.250 nan 0.000 0.474 104 L N 3.610 124.941 121.223 0.180 0.000 2.282 104 L HA 0.468 4.808 4.340 0.001 0.000 0.288 104 L C -0.639 176.314 176.870 0.138 0.000 1.033 104 L CA 0.188 55.120 54.840 0.154 0.000 0.807 104 L CB 1.081 43.270 42.059 0.216 0.000 1.209 104 L HN 0.816 nan 8.230 nan 0.000 0.423 105 E N 5.296 125.568 120.200 0.119 0.000 2.222 105 E HA 0.321 4.671 4.350 0.001 0.000 0.267 105 E C -1.245 175.421 176.600 0.110 0.000 0.884 105 E CA -0.879 55.606 56.400 0.142 0.000 0.764 105 E CB 1.549 31.367 29.700 0.198 0.000 1.169 105 E HN 0.533 nan 8.360 nan 0.000 0.413 106 I N 3.813 124.430 120.570 0.078 0.000 2.396 106 I HA 0.155 4.325 4.170 0.001 0.000 0.289 106 I C 0.597 176.718 176.117 0.007 0.000 1.056 106 I CA -0.174 61.136 61.300 0.017 0.000 1.365 106 I CB 0.564 38.540 38.000 -0.041 0.000 1.407 106 I HN 0.451 nan 8.210 nan 0.000 0.509 107 K N 6.717 127.121 120.400 0.006 0.000 2.383 107 K HA 0.193 4.513 4.320 0.001 0.000 0.286 107 K C 0.068 176.536 176.600 -0.220 0.000 1.051 107 K CA -0.092 56.196 56.287 0.001 0.000 0.974 107 K CB 0.850 33.376 32.500 0.045 0.000 0.968 107 K HN 0.530 nan 8.250 nan 0.000 0.475 108 R N 1.542 121.670 120.500 -0.620 0.000 2.939 108 R HA 0.531 4.871 4.340 0.001 0.000 0.254 108 R C -1.145 174.881 176.300 -0.457 0.000 1.123 108 R CA -0.884 54.804 56.100 -0.687 0.000 1.020 108 R CB 1.658 31.323 30.300 -1.058 0.000 1.206 108 R HN 0.671 nan 8.270 nan 0.000 0.491 109 A N 1.444 124.112 122.820 -0.253 0.000 2.363 109 A HA 0.189 4.509 4.320 0.001 0.000 0.270 109 A C -0.782 176.824 177.584 0.037 0.000 1.121 109 A CA -0.316 51.683 52.037 -0.063 0.000 0.800 109 A CB 0.227 19.203 19.000 -0.038 0.000 1.052 109 A HN 0.639 nan 8.150 nan 0.000 0.493 110 D N 0.829 121.340 120.400 0.185 0.000 2.525 110 D HA 0.385 5.025 4.640 0.001 0.000 0.235 110 D C 0.207 176.635 176.300 0.213 0.000 1.137 110 D CA 1.790 55.976 54.000 0.311 0.000 0.868 110 D CB 0.615 41.577 40.800 0.270 0.000 1.180 110 D HN 0.773 nan 8.370 nan 0.000 0.465 111 A N 1.347 124.317 122.820 0.250 0.000 2.427 111 A HA 0.711 5.032 4.320 0.001 0.000 0.298 111 A C -0.648 176.963 177.584 0.046 0.000 1.036 111 A CA -0.686 51.435 52.037 0.140 0.000 0.701 111 A CB 1.523 20.608 19.000 0.142 0.000 1.250 111 A HN 0.560 nan 8.150 nan 0.000 0.412 112 A N 4.002 126.818 122.820 -0.006 0.000 2.363 112 A HA 0.732 5.052 4.320 0.001 0.000 0.270 112 A C -2.162 175.408 177.584 -0.024 0.000 1.121 112 A CA -1.428 50.547 52.037 -0.104 0.000 0.800 112 A CB -0.241 18.734 19.000 -0.042 0.000 1.052 112 A HN 0.623 nan 8.150 nan 0.000 0.493 113 P HA 0.122 nan 4.420 nan 0.000 0.271 113 P C -0.367 176.967 177.300 0.056 0.000 1.218 113 P CA 0.164 63.316 63.100 0.087 0.000 0.780 113 P CB 0.590 32.248 31.700 -0.071 0.000 0.901 114 T N 2.250 116.866 114.554 0.103 0.000 2.733 114 T HA 0.282 4.632 4.350 0.001 0.000 0.294 114 T C 0.080 174.834 174.700 0.090 0.000 0.956 114 T CA -0.270 61.874 62.100 0.074 0.000 0.987 114 T CB 0.202 69.115 68.868 0.075 0.000 0.920 114 T HN 0.090 nan 8.240 nan 0.000 0.470 115 V N 4.581 124.527 119.914 0.054 0.000 2.427 115 V HA 0.650 4.770 4.120 0.001 0.000 0.286 115 V C 0.151 176.280 176.094 0.058 0.000 1.034 115 V CA -0.737 61.595 62.300 0.054 0.000 0.893 115 V CB 1.498 33.315 31.823 -0.010 0.000 0.982 115 V HN 1.021 nan 8.190 nan 0.000 0.452 116 S N 5.199 120.967 115.700 0.114 0.000 2.547 116 S HA 0.783 5.254 4.470 0.001 0.000 0.281 116 S C -0.917 173.693 174.600 0.018 0.000 1.118 116 S CA -0.653 57.574 58.200 0.045 0.000 0.947 116 S CB 2.030 65.320 63.200 0.150 0.000 1.053 116 S HN 0.679 nan 8.310 nan 0.000 0.482 117 I N 2.415 122.863 120.570 -0.204 0.000 2.509 117 I HA 0.681 4.852 4.170 0.001 0.000 0.293 117 I C -1.938 173.923 176.117 -0.427 0.000 1.020 117 I CA -1.286 59.958 61.300 -0.094 0.000 1.088 117 I CB 1.132 39.190 38.000 0.098 0.000 1.267 117 I HN 0.709 nan 8.210 nan 0.000 0.430 118 F N 7.309 127.216 119.950 -0.071 0.000 2.493 118 F HA 0.569 5.096 4.527 0.001 0.000 0.329 118 F C -2.248 173.349 175.800 -0.337 0.000 1.126 118 F CA -2.416 55.464 58.000 -0.200 0.000 0.937 118 F CB 1.139 40.057 39.000 -0.136 0.000 1.146 118 F HN 0.264 nan 8.300 nan 0.000 0.442 119 P HA 0.200 nan 4.420 nan 0.000 0.273 119 P C -2.546 174.595 177.300 -0.265 0.000 1.250 119 P CA -1.012 61.726 63.100 -0.603 0.000 0.793 119 P CB 0.131 31.420 31.700 -0.685 0.000 1.011 120 P HA 0.070 nan 4.420 nan 0.000 0.272 120 P C -0.390 176.798 177.300 -0.187 0.000 1.223 120 P CA 0.010 62.927 63.100 -0.306 0.000 0.784 120 P CB 0.251 31.626 31.700 -0.542 0.000 0.923 121 S N -0.085 115.534 115.700 -0.135 0.000 2.562 121 S HA 0.144 4.614 4.470 0.001 0.000 0.275 121 S C 1.346 175.902 174.600 -0.074 0.000 1.281 121 S CA 0.031 58.182 58.200 -0.081 0.000 1.045 121 S CB 0.618 63.781 63.200 -0.061 0.000 0.962 121 S HN 0.456 nan 8.310 nan 0.000 0.503 122 S N 1.330 117.005 115.700 -0.043 0.000 2.402 122 S HA -0.259 4.211 4.470 0.001 0.000 0.233 122 S C 1.502 176.084 174.600 -0.029 0.000 1.030 122 S CA 1.362 59.547 58.200 -0.025 0.000 1.003 122 S CB -0.783 62.413 63.200 -0.006 0.000 0.813 122 S HN 0.888 nan 8.310 nan 0.000 0.477 123 E N 1.002 121.183 120.200 -0.032 0.000 2.153 123 E HA -0.224 4.126 4.350 0.001 0.000 0.194 123 E C 2.329 178.906 176.600 -0.038 0.000 0.988 123 E CA 1.142 57.524 56.400 -0.029 0.000 0.811 123 E CB -0.162 29.522 29.700 -0.028 0.000 0.746 123 E HN 0.816 nan 8.360 nan 0.000 0.466 124 Q N 0.212 119.978 119.800 -0.057 0.000 2.062 124 Q HA -0.096 4.244 4.340 0.001 0.000 0.196 124 Q C 2.355 178.315 176.000 -0.066 0.000 0.967 124 Q CA 0.625 56.388 55.803 -0.068 0.000 0.832 124 Q CB 0.000 28.680 28.738 -0.096 0.000 0.899 124 Q HN 0.325 nan 8.270 nan 0.000 0.442 125 L N 0.580 121.758 121.223 -0.075 0.000 2.089 125 L HA -0.242 4.099 4.340 0.001 0.000 0.213 125 L C 2.422 179.279 176.870 -0.021 0.000 1.079 125 L CA 1.622 56.429 54.840 -0.054 0.000 0.758 125 L CB -0.661 41.377 42.059 -0.035 0.000 0.891 125 L HN 0.325 nan 8.230 nan 0.000 0.433 126 T N -0.933 113.610 114.554 -0.019 0.000 2.759 126 T HA -0.184 4.167 4.350 0.001 0.000 0.269 126 T C 1.940 176.633 174.700 -0.011 0.000 1.042 126 T CA 1.699 63.794 62.100 -0.009 0.000 1.140 126 T CB -0.223 68.639 68.868 -0.010 0.000 0.864 126 T HN 0.571 nan 8.240 nan 0.000 0.455 127 S N 0.264 115.952 115.700 -0.019 0.000 2.607 127 S HA 0.296 4.766 4.470 0.001 0.000 0.224 127 S C 1.703 176.294 174.600 -0.015 0.000 0.969 127 S CA 0.681 58.870 58.200 -0.018 0.000 0.927 127 S CB -0.354 62.831 63.200 -0.025 0.000 0.772 127 S HN 0.753 nan 8.310 nan 0.000 0.533 128 G N -0.358 108.434 108.800 -0.013 0.000 2.136 128 G HA2 -0.025 3.935 3.960 0.001 0.000 0.242 128 G HA3 -0.025 3.935 3.960 0.001 0.000 0.242 128 G C 0.251 175.142 174.900 -0.014 0.000 0.989 128 G CA -0.201 44.897 45.100 -0.005 0.000 0.682 128 G HN 1.188 nan 8.290 nan 0.000 0.522 129 G N -1.196 107.581 108.800 -0.038 0.000 2.498 129 G HA2 0.922 4.883 3.960 0.001 0.000 0.312 129 G HA3 0.922 4.883 3.960 0.001 0.000 0.312 129 G C -0.475 174.360 174.900 -0.108 0.000 1.230 129 G CA -0.134 44.931 45.100 -0.058 0.000 0.968 129 G HN 1.689 nan 8.290 nan 0.000 0.481 130 A N 0.632 123.367 122.820 -0.143 0.000 2.530 130 A HA 0.704 5.024 4.320 0.001 0.000 0.279 130 A C -0.385 177.038 177.584 -0.268 0.000 1.109 130 A CA -0.438 51.433 52.037 -0.277 0.000 0.763 130 A CB 1.258 20.025 19.000 -0.388 0.000 1.257 130 A HN 0.688 nan 8.150 nan 0.000 0.424 131 S N 1.109 116.653 115.700 -0.259 0.000 2.433 131 S HA 0.544 5.015 4.470 0.001 0.000 0.310 131 S C -0.142 174.309 174.600 -0.248 0.000 1.097 131 S CA -0.414 57.647 58.200 -0.232 0.000 1.103 131 S CB 1.299 64.396 63.200 -0.173 0.000 0.992 131 S HN 0.611 nan 8.310 nan 0.000 0.469 132 V N 4.666 124.419 119.914 -0.267 0.000 2.394 132 V HA 0.448 4.568 4.120 0.001 0.000 0.282 132 V C -0.054 175.993 176.094 -0.078 0.000 1.031 132 V CA -0.552 61.655 62.300 -0.154 0.000 0.881 132 V CB 1.413 33.157 31.823 -0.132 0.000 0.982 132 V HN 0.638 nan 8.190 nan 0.000 0.451 133 V N 3.802 123.746 119.914 0.050 0.000 2.667 133 V HA 0.525 4.645 4.120 0.001 0.000 0.308 133 V C -0.236 175.947 176.094 0.147 0.000 1.048 133 V CA -0.503 61.793 62.300 -0.006 0.000 0.928 133 V CB 1.903 33.532 31.823 -0.325 0.000 1.004 133 V HN 0.986 nan 8.190 nan 0.000 0.444 134 c N 5.229 123.849 118.600 0.033 0.000 2.446 134 c HA 0.726 5.297 4.570 0.001 0.000 0.329 134 c C -1.162 172.870 174.090 -0.097 0.000 1.166 134 c CA -0.632 55.707 56.329 0.017 0.000 1.341 134 c CB 0.114 42.589 42.510 -0.059 0.000 1.970 134 c HN 0.677 nan 8.230 nan 0.000 0.452 135 F N 5.867 125.928 119.950 0.186 0.000 2.444 135 F HA 0.678 5.205 4.527 0.001 0.000 0.342 135 F C -0.126 175.732 175.800 0.097 0.000 1.121 135 F CA -0.965 57.113 58.000 0.130 0.000 0.997 135 F CB 1.520 40.618 39.000 0.163 0.000 1.130 135 F HN 0.271 nan 8.300 nan 0.000 0.454 136 L N 4.921 126.324 121.223 0.301 0.000 2.356 136 L HA 0.374 4.715 4.340 0.001 0.000 0.264 136 L C -0.232 176.867 176.870 0.382 0.000 1.029 136 L CA -0.342 54.635 54.840 0.228 0.000 0.897 136 L CB 0.170 42.265 42.059 0.059 0.000 1.256 136 L HN 0.435 nan 8.230 nan 0.000 0.444 137 N N 1.841 120.710 118.700 0.282 0.000 2.515 137 N HA 0.209 4.949 4.740 0.001 0.000 0.279 137 N C -0.136 175.502 175.510 0.214 0.000 1.164 137 N CA -0.574 52.601 53.050 0.207 0.000 0.982 137 N CB 0.694 39.236 38.487 0.091 0.000 1.170 137 N HN 0.444 nan 8.380 nan 0.000 0.474 138 N N 0.051 118.791 118.700 0.067 0.000 2.676 138 N HA -0.235 4.506 4.740 0.001 0.000 0.290 138 N C -1.209 174.356 175.510 0.092 0.000 1.109 138 N CA 0.599 53.649 53.050 0.000 0.000 0.779 138 N CB -1.345 37.146 38.487 0.008 0.000 0.947 138 N HN 0.418 nan 8.380 nan 0.000 0.566 139 F N -1.072 118.950 119.950 0.121 0.000 2.620 139 F HA 0.861 5.389 4.527 0.001 0.000 0.320 139 F C -0.687 175.294 175.800 0.301 0.000 1.069 139 F CA -1.568 56.492 58.000 0.100 0.000 0.953 139 F CB 1.415 40.393 39.000 -0.037 0.000 1.322 139 F HN 0.071 nan 8.300 nan 0.000 0.479 140 Y N 1.986 122.533 120.300 0.411 0.000 2.474 140 Y HA 0.496 5.047 4.550 0.000 0.000 0.326 140 Y C -2.919 173.304 175.900 0.537 0.000 1.160 140 Y CA -2.082 56.284 58.100 0.443 0.000 1.056 140 Y CB 2.356 40.938 38.460 0.203 0.000 1.330 140 Y HN 0.554 nan 8.280 nan 0.000 0.447 141 P HA 0.055 nan 4.420 nan 0.000 0.296 141 P C -0.166 177.183 177.300 0.081 0.000 1.295 141 P CA 0.106 62.813 63.100 -0.655 0.000 0.754 141 P CB 1.090 32.501 31.700 -0.483 0.000 1.311 142 K N -0.955 119.385 120.400 -0.100 0.000 2.366 142 K HA -0.038 4.282 4.320 0.001 0.000 0.198 142 K C -0.092 176.591 176.600 0.138 0.000 1.044 142 K CA 0.406 56.685 56.287 -0.013 0.000 0.973 142 K CB -0.401 31.713 32.500 -0.644 0.000 0.767 142 K HN 0.250 nan 8.250 nan 0.000 0.475 143 D N 1.730 122.109 120.400 -0.036 0.000 2.376 143 D HA -0.009 4.631 4.640 0.001 0.000 0.278 143 D C -0.737 175.520 176.300 -0.070 0.000 1.384 143 D CA 0.594 54.537 54.000 -0.095 0.000 1.033 143 D CB 0.129 40.813 40.800 -0.194 0.000 1.102 143 D HN 0.131 nan 8.370 nan 0.000 0.530 144 I N 2.120 122.750 120.570 0.099 0.000 2.619 144 I HA 0.298 4.469 4.170 0.001 0.000 0.292 144 I C -1.293 174.889 176.117 0.108 0.000 1.100 144 I CA -0.751 60.585 61.300 0.059 0.000 1.043 144 I CB 1.889 39.843 38.000 -0.077 0.000 1.239 144 I HN 0.061 nan 8.210 nan 0.000 0.420 145 N N 6.975 125.688 118.700 0.020 0.000 2.442 145 N HA 0.472 5.212 4.740 0.001 0.000 0.274 145 N C -1.834 173.662 175.510 -0.023 0.000 1.002 145 N CA -0.233 52.838 53.050 0.035 0.000 0.910 145 N CB 1.941 40.436 38.487 0.014 0.000 1.244 145 N HN 0.389 nan 8.380 nan 0.000 0.492 146 V N 2.915 122.817 119.914 -0.019 0.000 2.630 146 V HA 0.520 4.640 4.120 0.001 0.000 0.305 146 V C 0.024 176.068 176.094 -0.085 0.000 1.046 146 V CA -0.629 61.605 62.300 -0.110 0.000 0.934 146 V CB 1.746 33.480 31.823 -0.148 0.000 1.003 146 V HN 0.644 nan 8.190 nan 0.000 0.451 147 K N 2.697 122.984 120.400 -0.188 0.000 2.535 147 K HA 0.420 4.741 4.320 0.001 0.000 0.251 147 K C -2.086 174.398 176.600 -0.194 0.000 0.942 147 K CA -0.586 55.648 56.287 -0.089 0.000 0.798 147 K CB 1.650 34.126 32.500 -0.040 0.000 1.267 147 K HN 0.584 nan 8.250 nan 0.000 0.434 148 W N 2.872 124.173 121.300 0.001 0.000 2.516 148 W HA 0.494 5.154 4.660 0.001 0.000 0.343 148 W C -0.288 176.219 176.519 -0.020 0.000 1.094 148 W CA -0.490 56.858 57.345 0.005 0.000 1.250 148 W CB 1.443 30.918 29.460 0.024 0.000 1.308 148 W HN 0.216 nan 8.180 nan 0.000 0.588 149 K N 3.334 123.865 120.400 0.218 0.000 2.565 149 K HA 0.461 4.781 4.320 0.001 0.000 0.249 149 K C -1.277 175.313 176.600 -0.017 0.000 0.958 149 K CA -0.730 55.594 56.287 0.061 0.000 0.806 149 K CB 1.943 34.440 32.500 -0.005 0.000 1.194 149 K HN 0.366 nan 8.250 nan 0.000 0.434 150 I N 2.934 123.428 120.570 -0.128 0.000 2.355 150 I HA 0.115 4.285 4.170 0.001 0.000 0.288 150 I C -0.379 175.549 176.117 -0.314 0.000 0.999 150 I CA -0.390 60.688 61.300 -0.370 0.000 1.163 150 I CB 1.272 38.993 38.000 -0.465 0.000 1.316 150 I HN 0.648 nan 8.210 nan 0.000 0.454 151 D N 5.663 125.876 120.400 -0.312 0.000 2.699 151 D HA -0.188 4.452 4.640 0.001 0.000 0.239 151 D C 1.172 177.406 176.300 -0.111 0.000 1.136 151 D CA 1.516 55.412 54.000 -0.172 0.000 0.668 151 D CB -0.814 39.943 40.800 -0.072 0.000 1.060 151 D HN 1.137 nan 8.370 nan 0.000 0.429 152 G N -0.845 107.890 108.800 -0.108 0.000 2.328 152 G HA2 -0.343 3.617 3.960 0.001 0.000 0.256 152 G HA3 -0.343 3.617 3.960 0.001 0.000 0.256 152 G C 0.382 175.250 174.900 -0.053 0.000 1.014 152 G CA 1.015 46.073 45.100 -0.069 0.000 0.620 152 G HN 1.334 nan 8.290 nan 0.000 0.530 153 S N 0.189 115.852 115.700 -0.062 0.000 2.480 153 S HA 0.633 5.104 4.470 0.001 0.000 0.286 153 S C -0.083 174.497 174.600 -0.034 0.000 1.180 153 S CA 0.069 58.243 58.200 -0.043 0.000 1.075 153 S CB 2.415 65.589 63.200 -0.043 0.000 0.996 153 S HN 0.567 nan 8.310 nan 0.000 0.487 154 E N 1.357 121.553 120.200 -0.008 0.000 2.413 154 E HA 0.139 4.489 4.350 0.001 0.000 0.263 154 E C -0.179 176.434 176.600 0.023 0.000 1.015 154 E CA -0.151 56.261 56.400 0.022 0.000 0.916 154 E CB 0.520 30.235 29.700 0.025 0.000 0.947 154 E HN 0.651 nan 8.360 nan 0.000 0.440 155 R N 2.928 123.464 120.500 0.061 0.000 2.513 155 R HA 0.140 4.480 4.340 0.001 0.000 0.301 155 R C -0.029 176.316 176.300 0.074 0.000 0.968 155 R CA -0.160 55.964 56.100 0.039 0.000 0.872 155 R CB 0.961 31.264 30.300 0.006 0.000 1.177 155 R HN 0.593 nan 8.270 nan 0.000 0.444 156 Q N 1.045 120.873 119.800 0.047 0.000 2.423 156 Q HA 0.125 4.466 4.340 0.001 0.000 0.231 156 Q C -0.098 175.922 176.000 0.034 0.000 0.894 156 Q CA 0.048 55.887 55.803 0.061 0.000 0.938 156 Q CB 0.475 29.246 28.738 0.054 0.000 1.079 156 Q HN 0.615 nan 8.270 nan 0.000 0.552 157 N N 0.058 118.764 118.700 0.009 0.000 2.530 157 N HA 0.203 4.943 4.740 0.001 0.000 0.277 157 N C 0.578 176.066 175.510 -0.036 0.000 1.168 157 N CA 0.866 53.914 53.050 -0.005 0.000 0.979 157 N CB 1.194 39.679 38.487 -0.003 0.000 1.141 157 N HN 0.244 nan 8.380 nan 0.000 0.459 158 G N -0.433 108.344 108.800 -0.039 0.000 2.132 158 G HA2 -0.206 3.754 3.960 0.001 0.000 0.228 158 G HA3 -0.206 3.754 3.960 0.001 0.000 0.228 158 G C -0.639 174.193 174.900 -0.113 0.000 1.000 158 G CA 0.122 45.178 45.100 -0.073 0.000 0.693 158 G HN 0.586 nan 8.290 nan 0.000 0.515 159 V N 1.265 121.138 119.914 -0.067 0.000 2.435 159 V HA 0.689 4.809 4.120 0.001 0.000 0.290 159 V C 0.479 176.578 176.094 0.009 0.000 1.030 159 V CA -0.676 61.593 62.300 -0.052 0.000 0.881 159 V CB 1.813 33.659 31.823 0.038 0.000 0.983 159 V HN 0.286 nan 8.190 nan 0.000 0.445 160 L N 5.312 126.539 121.223 0.006 0.000 2.342 160 L HA 0.564 4.905 4.340 0.001 0.000 0.276 160 L C -0.499 176.396 176.870 0.040 0.000 0.997 160 L CA -0.467 54.392 54.840 0.031 0.000 0.838 160 L CB 1.598 43.662 42.059 0.009 0.000 1.224 160 L HN 0.586 nan 8.230 nan 0.000 0.416 161 N N 1.637 120.372 118.700 0.058 0.000 2.456 161 N HA 0.457 5.197 4.740 0.001 0.000 0.296 161 N C -0.842 174.663 175.510 -0.008 0.000 1.102 161 N CA -0.293 52.727 53.050 -0.051 0.000 0.924 161 N CB 2.331 40.752 38.487 -0.111 0.000 1.186 161 N HN 0.384 nan 8.380 nan 0.000 0.492 162 S N 1.251 116.866 115.700 -0.142 0.000 2.668 162 S HA 0.436 4.907 4.470 0.001 0.000 0.277 162 S C -1.425 173.169 174.600 -0.009 0.000 1.170 162 S CA -0.761 57.474 58.200 0.058 0.000 0.994 162 S CB 0.545 63.796 63.200 0.084 0.000 1.051 162 S HN 0.399 nan 8.310 nan 0.000 0.484 163 W N 2.793 124.162 121.300 0.115 0.000 2.509 163 W HA 0.456 5.117 4.660 0.001 0.000 0.351 163 W C 0.715 177.302 176.519 0.113 0.000 1.107 163 W CA -0.626 56.794 57.345 0.125 0.000 1.264 163 W CB 1.830 31.336 29.460 0.076 0.000 1.312 163 W HN 0.733 nan 8.180 nan 0.000 0.608 164 T N -1.391 113.373 114.554 0.350 0.000 2.948 164 T HA 0.272 4.622 4.350 0.001 0.000 0.285 164 T C -0.318 174.567 174.700 0.309 0.000 1.019 164 T CA -0.743 61.505 62.100 0.247 0.000 1.013 164 T CB 1.927 70.888 68.868 0.154 0.000 1.117 164 T HN 0.097 nan 8.240 nan 0.000 0.533 165 D N 0.940 121.471 120.400 0.217 0.000 2.357 165 D HA 0.148 4.788 4.640 0.001 0.000 0.242 165 D C 0.299 176.710 176.300 0.183 0.000 1.153 165 D CA -0.093 54.042 54.000 0.225 0.000 0.918 165 D CB 0.664 41.541 40.800 0.129 0.000 1.181 165 D HN 0.690 nan 8.370 nan 0.000 0.435 166 Q N 1.168 121.053 119.800 0.142 0.000 2.283 166 Q HA -0.085 4.256 4.340 0.001 0.000 0.301 166 Q C -0.343 175.559 176.000 -0.162 0.000 1.063 166 Q CA 0.053 55.679 55.803 -0.294 0.000 0.952 166 Q CB 0.520 29.086 28.738 -0.287 0.000 1.166 166 Q HN 0.258 nan 8.270 nan 0.000 0.381 167 D N 2.517 122.787 120.400 -0.217 0.000 2.382 167 D HA -0.058 4.582 4.640 0.001 0.000 0.259 167 D C 0.444 176.682 176.300 -0.103 0.000 1.224 167 D CA 0.319 54.245 54.000 -0.124 0.000 0.894 167 D CB 1.039 41.762 40.800 -0.129 0.000 1.127 167 D HN 0.658 nan 8.370 nan 0.000 0.487 168 S N 3.523 119.188 115.700 -0.058 0.000 2.547 168 S HA -0.101 4.369 4.470 0.001 0.000 0.235 168 S C 1.401 175.976 174.600 -0.042 0.000 0.980 168 S CA 0.993 59.169 58.200 -0.039 0.000 0.941 168 S CB 0.134 63.326 63.200 -0.014 0.000 0.763 168 S HN 0.456 nan 8.310 nan 0.000 0.532 169 K N 0.685 121.054 120.400 -0.051 0.000 2.141 169 K HA 0.063 4.384 4.320 0.001 0.000 0.202 169 K C 1.367 177.932 176.600 -0.059 0.000 1.045 169 K CA 1.223 57.482 56.287 -0.046 0.000 0.971 169 K CB -0.013 32.463 32.500 -0.041 0.000 0.795 169 K HN 0.502 nan 8.250 nan 0.000 0.459 170 D N -0.976 119.378 120.400 -0.077 0.000 2.500 170 D HA 0.067 4.707 4.640 0.001 0.000 0.217 170 D C -0.311 175.913 176.300 -0.127 0.000 1.159 170 D CA 0.060 54.008 54.000 -0.087 0.000 0.828 170 D CB 0.699 41.457 40.800 -0.070 0.000 1.039 170 D HN -0.102 nan 8.370 nan 0.000 0.512 171 S N -0.219 115.391 115.700 -0.150 0.000 3.672 171 S HA -0.151 4.320 4.470 0.001 0.000 0.319 171 S C 0.483 174.922 174.600 -0.269 0.000 1.151 171 S CA 1.093 59.166 58.200 -0.211 0.000 0.911 171 S CB -2.389 60.685 63.200 -0.211 0.000 0.939 171 S HN 0.835 nan 8.310 nan 0.000 0.524 172 T N -1.613 112.786 114.554 -0.259 0.000 2.922 172 T HA 0.808 5.159 4.350 0.001 0.000 0.281 172 T C -0.340 174.071 174.700 -0.482 0.000 1.005 172 T CA -0.727 61.222 62.100 -0.252 0.000 0.982 172 T CB 1.194 69.982 68.868 -0.133 0.000 1.158 172 T HN 0.182 nan 8.240 nan 0.000 0.566 173 Y N -0.934 119.172 120.300 -0.325 0.000 2.598 173 Y HA 0.672 5.222 4.550 0.001 0.000 0.340 173 Y C 0.340 175.830 175.900 -0.683 0.000 1.038 173 Y CA -0.919 56.927 58.100 -0.423 0.000 1.100 173 Y CB 2.700 40.927 38.460 -0.389 0.000 1.281 173 Y HN 0.718 nan 8.280 nan 0.000 0.488 174 S N 2.216 117.858 115.700 -0.096 0.000 2.549 174 S HA 0.641 5.112 4.470 0.001 0.000 0.280 174 S C -1.322 173.388 174.600 0.184 0.000 1.109 174 S CA -0.853 57.376 58.200 0.049 0.000 0.905 174 S CB 1.763 64.985 63.200 0.037 0.000 1.081 174 S HN 0.640 nan 8.310 nan 0.000 0.477 175 M N 2.068 121.822 119.600 0.256 0.000 2.518 175 M HA 0.652 5.132 4.480 0.001 0.000 0.300 175 M C -1.393 174.938 176.300 0.052 0.000 1.175 175 M CA -0.352 54.922 55.300 -0.044 0.000 0.890 175 M CB 2.082 34.492 32.600 -0.317 0.000 1.710 175 M HN 0.584 nan 8.290 nan 0.000 0.453 176 S N 1.825 117.508 115.700 -0.029 0.000 2.519 176 S HA 0.608 5.078 4.470 0.001 0.000 0.309 176 S C -1.390 173.189 174.600 -0.035 0.000 1.100 176 S CA -0.477 57.783 58.200 0.100 0.000 1.059 176 S CB 1.505 64.839 63.200 0.223 0.000 1.008 176 S HN 0.698 nan 8.310 nan 0.000 0.478 177 S N 3.592 119.299 115.700 0.012 0.000 2.596 177 S HA 0.635 5.105 4.470 0.001 0.000 0.318 177 S C -0.937 173.806 174.600 0.239 0.000 1.097 177 S CA -0.408 57.877 58.200 0.142 0.000 1.080 177 S CB 0.801 64.138 63.200 0.228 0.000 0.991 177 S HN 0.701 nan 8.310 nan 0.000 0.471 178 T N 5.514 120.117 114.554 0.082 0.000 2.786 178 T HA 0.434 4.784 4.350 0.001 0.000 0.283 178 T C -0.848 173.691 174.700 -0.268 0.000 0.992 178 T CA -0.459 61.596 62.100 -0.075 0.000 0.954 178 T CB 1.046 69.857 68.868 -0.094 0.000 0.934 178 T HN 0.548 nan 8.240 nan 0.000 0.440 179 L N 4.226 125.082 121.223 -0.612 0.000 2.264 179 L HA 0.536 4.876 4.340 0.001 0.000 0.287 179 L C -0.274 176.339 176.870 -0.429 0.000 1.039 179 L CA 0.055 54.444 54.840 -0.752 0.000 0.829 179 L CB 0.568 41.727 42.059 -1.500 0.000 1.211 179 L HN 0.553 nan 8.230 nan 0.000 0.427 180 T N 6.689 121.082 114.554 -0.268 0.000 2.767 180 T HA 0.671 5.021 4.350 0.001 0.000 0.284 180 T C -0.076 174.551 174.700 -0.123 0.000 0.973 180 T CA -0.292 61.700 62.100 -0.180 0.000 0.996 180 T CB 0.745 69.536 68.868 -0.128 0.000 0.927 180 T HN 0.505 nan 8.240 nan 0.000 0.456 181 L N 1.751 122.919 121.223 -0.091 0.000 2.257 181 L HA 0.685 5.026 4.340 0.001 0.000 0.257 181 L C 0.851 177.718 176.870 -0.004 0.000 1.033 181 L CA -1.432 53.398 54.840 -0.016 0.000 0.835 181 L CB 1.705 43.805 42.059 0.067 0.000 1.398 181 L HN 0.601 nan 8.230 nan 0.000 0.429 182 T N -3.077 111.499 114.554 0.036 0.000 2.847 182 T HA 0.186 4.536 4.350 0.001 0.000 0.279 182 T C 0.739 175.482 174.700 0.070 0.000 0.984 182 T CA -0.556 61.564 62.100 0.033 0.000 0.988 182 T CB 1.616 70.507 68.868 0.037 0.000 1.040 182 T HN 0.626 nan 8.240 nan 0.000 0.528 183 K N 0.637 121.069 120.400 0.055 0.000 2.032 183 K HA -0.161 4.160 4.320 0.001 0.000 0.209 183 K C 1.616 178.299 176.600 0.137 0.000 1.048 183 K CA 1.964 58.303 56.287 0.086 0.000 0.927 183 K CB -0.828 31.702 32.500 0.051 0.000 0.712 183 K HN 0.632 nan 8.250 nan 0.000 0.441 184 D N 0.229 120.686 120.400 0.096 0.000 2.084 184 D HA -0.171 4.470 4.640 0.001 0.000 0.194 184 D C 1.885 178.254 176.300 0.115 0.000 0.990 184 D CA 1.512 55.565 54.000 0.088 0.000 0.826 184 D CB -0.406 40.427 40.800 0.055 0.000 0.971 184 D HN 0.399 nan 8.370 nan 0.000 0.453 185 E N 0.086 120.370 120.200 0.140 0.000 2.118 185 E HA -0.225 4.125 4.350 0.001 0.000 0.195 185 E C 2.084 178.870 176.600 0.310 0.000 0.992 185 E CA 0.886 57.408 56.400 0.203 0.000 0.804 185 E CB -0.556 29.255 29.700 0.185 0.000 0.741 185 E HN 0.383 nan 8.360 nan 0.000 0.458 186 Y N 1.488 121.890 120.300 0.170 0.000 2.181 186 Y HA -0.123 4.427 4.550 0.001 0.000 0.288 186 Y C 1.551 177.592 175.900 0.235 0.000 1.146 186 Y CA 2.157 60.385 58.100 0.213 0.000 1.164 186 Y CB -0.015 38.482 38.460 0.062 0.000 0.982 186 Y HN 0.131 nan 8.280 nan 0.000 0.515 187 E N -0.252 120.006 120.200 0.098 0.000 2.511 187 E HA -0.078 4.272 4.350 0.001 0.000 0.196 187 E C 1.774 178.338 176.600 -0.060 0.000 1.066 187 E CA 0.278 56.669 56.400 -0.015 0.000 0.871 187 E CB -0.012 29.726 29.700 0.064 0.000 0.863 187 E HN 0.555 nan 8.360 nan 0.000 0.520 188 R N -0.113 120.346 120.500 -0.069 0.000 2.290 188 R HA 0.109 4.450 4.340 0.001 0.000 0.197 188 R C 0.629 176.650 176.300 -0.464 0.000 0.913 188 R CA 0.345 56.296 56.100 -0.247 0.000 1.040 188 R CB 0.426 30.544 30.300 -0.305 0.000 0.992 188 R HN 0.143 nan 8.270 nan 0.000 0.500 189 H N -1.316 117.698 119.070 -0.094 0.000 2.731 189 H HA 0.212 4.768 4.556 0.001 0.000 0.368 189 H C -0.015 175.181 175.328 -0.220 0.000 1.168 189 H CA -0.599 55.340 56.048 -0.180 0.000 1.181 189 H CB 2.056 31.668 29.762 -0.250 0.000 1.743 189 H HN -0.035 nan 8.280 nan 0.000 0.547 190 N N 0.183 118.788 118.700 -0.159 0.000 2.360 190 N HA -0.072 4.669 4.740 0.001 0.000 0.211 190 N C -0.277 175.089 175.510 -0.241 0.000 1.147 190 N CA 0.237 53.204 53.050 -0.137 0.000 0.866 190 N CB 0.914 39.352 38.487 -0.083 0.000 1.206 190 N HN 0.303 nan 8.380 nan 0.000 0.478 191 S N 0.559 116.019 115.700 -0.401 0.000 2.448 191 S HA 0.384 4.854 4.470 0.001 0.000 0.320 191 S C -1.465 172.750 174.600 -0.643 0.000 1.071 191 S CA -0.496 57.465 58.200 -0.398 0.000 1.113 191 S CB -0.154 62.906 63.200 -0.233 0.000 0.972 191 S HN 0.154 nan 8.310 nan 0.000 0.465 192 Y N 2.935 122.948 120.300 -0.477 0.000 2.331 192 Y HA 0.447 4.997 4.550 0.001 0.000 0.338 192 Y C 0.805 176.590 175.900 -0.191 0.000 0.976 192 Y CA -0.575 57.310 58.100 -0.360 0.000 1.137 192 Y CB 1.988 40.099 38.460 -0.583 0.000 1.172 192 Y HN 0.423 nan 8.280 nan 0.000 0.478 193 T N 2.898 117.506 114.554 0.090 0.000 2.861 193 T HA 0.310 4.660 4.350 0.001 0.000 0.287 193 T C -1.297 173.362 174.700 -0.068 0.000 1.003 193 T CA -0.579 61.535 62.100 0.024 0.000 0.977 193 T CB 1.106 69.949 68.868 -0.041 0.000 0.996 193 T HN 0.744 nan 8.240 nan 0.000 0.448 194 c N 3.944 122.396 118.600 -0.246 0.000 2.281 194 c HA 0.670 5.240 4.570 0.001 0.000 0.323 194 c C -0.094 173.777 174.090 -0.365 0.000 1.270 194 c CA -0.425 55.527 56.329 -0.628 0.000 1.559 194 c CB -0.661 41.447 42.510 -0.669 0.000 2.239 194 c HN 1.007 nan 8.230 nan 0.000 0.488 195 E N 3.690 123.673 120.200 -0.361 0.000 2.210 195 E HA 0.716 5.067 4.350 0.001 0.000 0.266 195 E C -0.925 175.556 176.600 -0.199 0.000 0.883 195 E CA -0.322 55.951 56.400 -0.211 0.000 0.761 195 E CB 1.770 31.384 29.700 -0.145 0.000 1.156 195 E HN 0.918 nan 8.360 nan 0.000 0.412 196 A N 3.054 125.786 122.820 -0.146 0.000 2.371 196 A HA 0.618 4.938 4.320 0.001 0.000 0.311 196 A C -0.843 176.697 177.584 -0.073 0.000 1.068 196 A CA -0.614 51.347 52.037 -0.126 0.000 0.744 196 A CB 1.963 20.871 19.000 -0.153 0.000 1.239 196 A HN 0.519 nan 8.150 nan 0.000 0.435 197 T N 2.900 117.425 114.554 -0.049 0.000 2.786 197 T HA 0.573 4.923 4.350 0.001 0.000 0.283 197 T C -0.802 173.910 174.700 0.020 0.000 0.992 197 T CA -0.161 61.931 62.100 -0.014 0.000 0.954 197 T CB 0.435 69.290 68.868 -0.022 0.000 0.934 197 T HN 0.698 nan 8.240 nan 0.000 0.440 198 H N 1.815 120.844 119.070 -0.068 0.000 2.928 198 H HA 0.362 4.918 4.556 0.001 0.000 0.371 198 H C 0.740 176.058 175.328 -0.016 0.000 1.186 198 H CA -0.747 55.265 56.048 -0.059 0.000 1.134 198 H CB 2.070 31.773 29.762 -0.099 0.000 1.824 198 H HN 0.578 nan 8.280 nan 0.000 0.554 199 K N 0.945 121.202 120.400 -0.237 0.000 2.218 199 K HA -0.151 4.169 4.320 0.001 0.000 0.205 199 K C 1.235 177.946 176.600 0.184 0.000 1.046 199 K CA 2.149 58.419 56.287 -0.029 0.000 0.933 199 K CB -0.045 32.382 32.500 -0.122 0.000 0.728 199 K HN 0.681 nan 8.250 nan 0.000 0.454 200 T N -1.747 113.080 114.554 0.456 0.000 2.929 200 T HA -0.079 4.272 4.350 0.001 0.000 0.271 200 T C 0.995 175.770 174.700 0.126 0.000 1.085 200 T CA 0.781 63.030 62.100 0.248 0.000 1.125 200 T CB -0.248 68.713 68.868 0.155 0.000 0.874 200 T HN 0.271 nan 8.240 nan 0.000 0.494 201 S N -0.093 115.672 115.700 0.108 0.000 2.564 201 S HA 0.504 4.974 4.470 0.001 0.000 0.274 201 S C 0.826 175.451 174.600 0.041 0.000 1.124 201 S CA -0.228 58.007 58.200 0.058 0.000 0.869 201 S CB 1.838 65.061 63.200 0.038 0.000 1.105 201 S HN 0.226 nan 8.310 nan 0.000 0.472 202 T N -0.379 114.191 114.554 0.027 0.000 2.896 202 T HA 0.141 4.492 4.350 0.001 0.000 0.263 202 T C 0.926 175.631 174.700 0.009 0.000 1.050 202 T CA 0.908 63.017 62.100 0.016 0.000 1.140 202 T CB -0.292 68.583 68.868 0.013 0.000 0.877 202 T HN 0.605 nan 8.240 nan 0.000 0.457 203 S N 2.503 118.207 115.700 0.007 0.000 2.509 203 S HA 0.509 4.979 4.470 0.001 0.000 0.297 203 S C -2.586 172.012 174.600 -0.004 0.000 1.118 203 S CA -1.947 56.252 58.200 -0.001 0.000 1.074 203 S CB 1.007 64.205 63.200 -0.003 0.000 1.038 203 S HN 0.157 nan 8.310 nan 0.000 0.498 204 P HA 0.173 nan 4.420 nan 0.000 0.269 204 P C -0.773 176.509 177.300 -0.030 0.000 1.215 204 P CA -0.139 62.947 63.100 -0.023 0.000 0.780 204 P CB 0.385 32.064 31.700 -0.035 0.000 0.898 205 I N 1.468 122.013 120.570 -0.041 0.000 2.342 205 I HA 0.204 4.374 4.170 0.001 0.000 0.291 205 I C 0.285 176.364 176.117 -0.063 0.000 1.010 205 I CA -0.697 60.575 61.300 -0.046 0.000 1.308 205 I CB 1.246 39.215 38.000 -0.051 0.000 1.400 205 I HN 0.025 nan 8.210 nan 0.000 0.488 206 V N 7.052 126.935 119.914 -0.052 0.000 2.628 206 V HA 0.539 4.660 4.120 0.001 0.000 0.306 206 V C -0.162 175.903 176.094 -0.048 0.000 1.045 206 V CA -0.766 61.498 62.300 -0.061 0.000 0.905 206 V CB 2.064 33.857 31.823 -0.049 0.000 0.997 206 V HN 0.564 nan 8.190 nan 0.000 0.436 207 K N 2.804 123.170 120.400 -0.056 0.000 2.535 207 K HA 0.737 5.058 4.320 0.001 0.000 0.250 207 K C -0.791 175.820 176.600 0.019 0.000 0.948 207 K CA -0.325 55.950 56.287 -0.019 0.000 0.796 207 K CB 2.304 34.787 32.500 -0.029 0.000 1.216 207 K HN 0.956 nan 8.250 nan 0.000 0.432 208 S N 1.096 116.840 115.700 0.073 0.000 2.688 208 S HA 0.867 5.338 4.470 0.001 0.000 0.275 208 S C -0.974 173.772 174.600 0.243 0.000 1.175 208 S CA -0.907 57.366 58.200 0.121 0.000 0.818 208 S CB 1.564 64.769 63.200 0.008 0.000 1.157 208 S HN 0.515 nan 8.310 nan 0.000 0.482 209 F N -1.293 118.723 119.950 0.110 0.000 2.693 209 F HA 0.709 5.236 4.527 0.001 0.000 0.309 209 F C -1.798 174.093 175.800 0.152 0.000 1.129 209 F CA -1.021 57.042 58.000 0.105 0.000 0.948 209 F CB 0.940 39.998 39.000 0.097 0.000 1.315 209 F HN 0.506 nan 8.300 nan 0.000 0.447 210 N N 1.989 120.823 118.700 0.223 0.000 2.408 210 N HA 0.299 5.039 4.740 0.001 0.000 0.280 210 N C 0.606 176.296 175.510 0.300 0.000 1.002 210 N CA -0.655 52.465 53.050 0.115 0.000 0.907 210 N CB 2.363 40.893 38.487 0.071 0.000 1.161 210 N HN 0.882 nan 8.380 nan 0.000 0.488 211 R N 2.228 122.880 120.500 0.253 0.000 2.127 211 R HA -0.154 4.186 4.340 0.001 0.000 0.238 211 R C 1.283 177.698 176.300 0.192 0.000 1.134 211 R CA 1.601 57.882 56.100 0.301 0.000 0.975 211 R CB 0.078 30.429 30.300 0.085 0.000 0.865 211 R HN 0.588 nan 8.270 nan 0.000 0.447 212 N N 0.365 119.134 118.700 0.116 0.000 2.457 212 N HA -0.147 4.594 4.740 0.001 0.000 0.180 212 N C 0.422 175.984 175.510 0.086 0.000 1.050 212 N CA 1.018 54.116 53.050 0.080 0.000 0.906 212 N CB -0.099 38.413 38.487 0.042 0.000 0.968 212 N HN 0.436 nan 8.380 nan 0.000 0.445 213 E N -0.591 119.677 120.200 0.113 0.000 2.502 213 E HA 0.116 4.466 4.350 0.001 0.000 0.194 213 E C -0.025 176.628 176.600 0.088 0.000 1.062 213 E CA -0.182 56.275 56.400 0.095 0.000 0.867 213 E CB 0.093 29.854 29.700 0.101 0.000 0.888 213 E HN 0.333 nan 8.360 nan 0.000 0.510 214 C N 0.000 119.360 119.300 0.100 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.061 59.018 0.072 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568