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 1yed_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLESGVPD RFTGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILXXX RADAAPTVSI FPPSSEQLTS GGASVVcFLN NFYPKDINVK DATA SEQUENCE WKIDGSERQN GVLNSWTDQD SKDSTYSMSS TLTLTKDEYE RHNSYTcEAT DATA SEQUENCE HKTSTSPIVK SFNRXXXXXN EC 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 0.000 176.285 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.027 0.000 0.688 2 I N -0.660 119.886 120.570 -0.040 0.000 8.308 2 I HA -0.149 4.020 4.170 -0.001 0.000 0.126 2 I C -1.011 175.107 176.117 0.002 0.000 1.854 2 I CA 0.227 61.508 61.300 -0.032 0.000 2.037 2 I CB -0.696 37.301 38.000 -0.006 0.000 3.807 2 I HN 0.231 nan 8.210 nan 0.000 0.169 3 V N 7.006 126.926 119.914 0.011 0.000 2.384 3 V HA 0.632 4.751 4.120 -0.001 0.000 0.287 3 V C 0.157 176.276 176.094 0.042 0.000 1.020 3 V CA -0.683 61.634 62.300 0.029 0.000 0.850 3 V CB 1.691 33.530 31.823 0.026 0.000 0.987 3 V HN 0.551 nan 8.190 nan 0.000 0.436 4 M N 3.444 123.073 119.600 0.049 0.000 2.180 4 M HA 0.447 4.927 4.480 -0.001 0.000 0.350 4 M C -0.119 176.227 176.300 0.076 0.000 1.125 4 M CA -0.054 55.277 55.300 0.053 0.000 1.031 4 M CB 1.308 33.917 32.600 0.016 0.000 1.623 4 M HN 0.522 nan 8.290 nan 0.000 0.451 5 T N 3.863 118.468 114.554 0.086 0.000 2.791 5 T HA 0.438 4.787 4.350 -0.001 0.000 0.288 5 T C -0.127 174.643 174.700 0.115 0.000 0.999 5 T CA -0.508 61.648 62.100 0.092 0.000 0.952 5 T CB 1.359 70.273 68.868 0.076 0.000 0.938 5 T HN 0.517 nan 8.240 nan 0.000 0.444 6 Q N 1.742 121.617 119.800 0.124 0.000 2.226 6 Q HA 0.755 5.095 4.340 -0.001 0.000 0.256 6 Q C -0.719 175.351 176.000 0.116 0.000 0.962 6 Q CA -0.788 55.105 55.803 0.151 0.000 0.887 6 Q CB 1.658 30.503 28.738 0.177 0.000 1.282 6 Q HN 0.757 nan 8.270 nan 0.000 0.449 7 S N 1.142 116.912 115.700 0.117 0.000 2.535 7 S HA 0.526 4.995 4.470 -0.001 0.000 0.272 7 S C -2.768 171.873 174.600 0.068 0.000 1.149 7 S CA -1.216 57.032 58.200 0.079 0.000 0.888 7 S CB 1.631 64.869 63.200 0.064 0.000 1.110 7 S HN 0.416 nan 8.310 nan 0.000 0.463 8 P HA 0.266 nan 4.420 nan 0.000 0.277 8 P C 0.517 177.843 177.300 0.044 0.000 1.271 8 P CA -0.671 62.452 63.100 0.037 0.000 0.795 8 P CB 0.707 32.420 31.700 0.022 0.000 1.101 9 L N -0.441 120.803 121.223 0.036 0.000 2.093 9 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 9 L C 1.108 177.996 176.870 0.030 0.000 1.085 9 L CA 2.206 57.066 54.840 0.034 0.000 0.755 9 L CB -1.032 41.043 42.059 0.027 0.000 0.904 9 L HN 0.655 nan 8.230 nan 0.000 0.435 10 T N -2.322 112.249 114.554 0.028 0.000 2.821 10 T HA 0.573 4.922 4.350 -0.001 0.000 0.306 10 T C -0.979 173.738 174.700 0.029 0.000 1.313 10 T CA -0.779 61.340 62.100 0.031 0.000 1.012 10 T CB 2.175 71.058 68.868 0.026 0.000 1.298 10 T HN 0.060 nan 8.240 nan 0.000 0.502 11 L N -1.902 119.341 121.223 0.034 0.000 2.592 11 L HA 0.847 5.186 4.340 -0.001 0.000 0.258 11 L C -1.082 175.809 176.870 0.035 0.000 0.926 11 L CA -0.815 54.040 54.840 0.024 0.000 0.885 11 L CB 1.839 43.901 42.059 0.005 0.000 1.380 11 L HN 0.708 nan 8.230 nan 0.000 0.415 12 S N 1.944 117.665 115.700 0.034 0.000 2.462 12 S HA 0.894 5.364 4.470 -0.001 0.000 0.294 12 S C -0.469 174.148 174.600 0.028 0.000 1.144 12 S CA -0.667 57.563 58.200 0.051 0.000 1.088 12 S CB 1.757 64.997 63.200 0.066 0.000 1.009 12 S HN 0.576 nan 8.310 nan 0.000 0.484 13 V N 2.978 122.906 119.914 0.024 0.000 2.569 13 V HA 0.308 4.427 4.120 -0.001 0.000 0.301 13 V C -0.176 175.912 176.094 -0.009 0.000 1.044 13 V CA -0.870 61.427 62.300 -0.004 0.000 0.874 13 V CB 2.158 33.964 31.823 -0.030 0.000 1.002 13 V HN 0.984 nan 8.190 nan 0.000 0.424 14 T N 5.489 120.034 114.554 -0.014 0.000 2.817 14 T HA 0.277 4.627 4.350 -0.001 0.000 0.295 14 T C 0.473 175.149 174.700 -0.039 0.000 0.958 14 T CA 0.069 62.153 62.100 -0.026 0.000 1.157 14 T CB 0.240 69.097 68.868 -0.018 0.000 0.898 14 T HN 0.698 nan 8.240 nan 0.000 0.536 15 I N 2.511 123.051 120.570 -0.050 0.000 3.015 15 I HA 0.181 4.350 4.170 -0.001 0.000 0.309 15 I C 1.120 177.210 176.117 -0.045 0.000 1.229 15 I CA 1.571 62.842 61.300 -0.049 0.000 1.430 15 I CB -0.542 37.426 38.000 -0.053 0.000 1.347 15 I HN 0.942 nan 8.210 nan 0.000 0.544 16 G N 4.785 113.555 108.800 -0.049 0.000 2.391 16 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.204 16 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.204 16 G C 0.155 175.021 174.900 -0.056 0.000 1.012 16 G CA -0.242 44.829 45.100 -0.048 0.000 0.651 16 G HN 0.651 nan 8.290 nan 0.000 0.494 17 Q N 1.752 121.518 119.800 -0.056 0.000 2.317 17 Q HA 0.519 4.859 4.340 -0.001 0.000 0.229 17 Q C -2.123 173.825 176.000 -0.086 0.000 0.984 17 Q CA -1.370 54.396 55.803 -0.061 0.000 0.911 17 Q CB 1.363 30.072 28.738 -0.048 0.000 1.217 17 Q HN 0.428 nan 8.270 nan 0.000 0.501 18 P HA 0.557 nan 4.420 nan 0.000 0.284 18 P C -1.526 175.695 177.300 -0.130 0.000 1.287 18 P CA -0.516 62.507 63.100 -0.128 0.000 0.824 18 P CB 1.373 33.004 31.700 -0.116 0.000 1.180 19 A N -0.180 122.537 122.820 -0.172 0.000 2.594 19 A HA 0.636 4.955 4.320 -0.001 0.000 0.295 19 A C -1.105 176.359 177.584 -0.200 0.000 1.071 19 A CA -0.466 51.469 52.037 -0.169 0.000 0.685 19 A CB 0.937 19.825 19.000 -0.187 0.000 1.285 19 A HN 0.325 nan 8.150 nan 0.000 0.405 20 S N 1.006 116.607 115.700 -0.165 0.000 2.746 20 S HA 0.491 4.960 4.470 -0.001 0.000 0.273 20 S C -0.805 173.710 174.600 -0.142 0.000 1.172 20 S CA -0.241 57.860 58.200 -0.165 0.000 1.116 20 S CB 0.272 63.407 63.200 -0.109 0.000 1.057 20 S HN 0.513 nan 8.310 nan 0.000 0.483 21 I N 2.622 123.064 120.570 -0.214 0.000 2.472 21 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 21 I C 0.634 176.746 176.117 -0.008 0.000 1.016 21 I CA 0.177 61.403 61.300 -0.124 0.000 1.348 21 I CB 1.497 39.372 38.000 -0.207 0.000 1.417 21 I HN 0.509 nan 8.210 nan 0.000 0.521 22 S N 5.010 120.791 115.700 0.134 0.000 2.532 22 S HA 0.702 5.171 4.470 -0.001 0.000 0.301 22 S C -1.098 173.710 174.600 0.346 0.000 1.083 22 S CA -0.515 57.816 58.200 0.218 0.000 1.025 22 S CB 1.331 64.604 63.200 0.122 0.000 1.056 22 S HN 0.802 nan 8.310 nan 0.000 0.494 23 c N 4.846 123.683 118.600 0.395 0.000 2.571 23 c HA 0.665 5.235 4.570 -0.001 0.000 0.343 23 c C -0.904 173.359 174.090 0.287 0.000 1.082 23 c CA -0.595 55.924 56.329 0.318 0.000 1.339 23 c CB -0.389 42.266 42.510 0.242 0.000 1.893 23 c HN 1.031 nan 8.230 nan 0.000 0.445 24 K N 2.912 123.427 120.400 0.192 0.000 2.123 24 K HA 0.743 5.063 4.320 -0.001 0.000 0.259 24 K C 0.013 176.708 176.600 0.158 0.000 0.960 24 K CA -0.047 56.335 56.287 0.159 0.000 0.872 24 K CB 1.630 34.186 32.500 0.092 0.000 1.079 24 K HN 0.797 nan 8.250 nan 0.000 0.440 25 S N -0.665 115.138 115.700 0.171 0.000 2.607 25 S HA 0.238 4.707 4.470 -0.001 0.000 0.303 25 S C 0.743 175.396 174.600 0.088 0.000 1.086 25 S CA -0.580 57.705 58.200 0.141 0.000 0.995 25 S CB 1.675 65.003 63.200 0.212 0.000 1.084 25 S HN 0.559 nan 8.310 nan 0.000 0.507 26 S N 0.797 116.530 115.700 0.056 0.000 2.470 26 S HA 0.036 4.505 4.470 -0.001 0.000 0.225 26 S C 1.045 175.651 174.600 0.010 0.000 1.006 26 S CA 0.937 59.153 58.200 0.026 0.000 0.934 26 S CB -0.501 62.703 63.200 0.008 0.000 0.778 26 S HN 0.665 nan 8.310 nan 0.000 0.517 27 S N 2.040 117.738 115.700 -0.003 0.000 3.056 27 S HA 0.109 4.579 4.470 -0.001 0.000 0.255 27 S C 1.259 175.858 174.600 -0.002 0.000 1.079 27 S CA 0.131 58.334 58.200 0.006 0.000 0.810 27 S CB -0.390 62.822 63.200 0.019 0.000 0.810 27 S HN 0.738 nan 8.310 nan 0.000 0.477 28 N N 2.503 121.202 118.700 -0.001 0.000 2.626 28 N HA 0.086 4.825 4.740 -0.001 0.000 0.193 28 N C 1.137 176.627 175.510 -0.033 0.000 1.213 28 N CA 1.011 54.059 53.050 -0.003 0.000 0.914 28 N CB -0.811 37.691 38.487 0.025 0.000 0.994 28 N HN 0.555 nan 8.380 nan 0.000 0.447 29 G N -0.670 108.100 108.800 -0.050 0.000 2.155 29 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 29 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 29 G C -0.088 174.747 174.900 -0.107 0.000 0.983 29 G CA 0.526 45.591 45.100 -0.058 0.000 0.676 29 G HN 0.492 nan 8.290 nan 0.000 0.528 30 K N 0.633 120.913 120.400 -0.200 0.000 2.130 30 K HA 0.674 4.993 4.320 -0.001 0.000 0.268 30 K C 0.091 176.380 176.600 -0.518 0.000 0.983 30 K CA -0.025 56.039 56.287 -0.371 0.000 0.893 30 K CB 1.255 33.428 32.500 -0.546 0.000 1.066 30 K HN 0.031 nan 8.250 nan 0.000 0.450 31 T N 3.545 117.849 114.554 -0.417 0.000 2.821 31 T HA 0.251 4.601 4.350 -0.001 0.000 0.307 31 T C -0.991 173.516 174.700 -0.322 0.000 1.034 31 T CA -0.476 61.447 62.100 -0.294 0.000 0.953 31 T CB -0.057 68.785 68.868 -0.043 0.000 0.968 31 T HN 0.227 nan 8.240 nan 0.000 0.462 32 Y N 4.045 124.288 120.300 -0.096 0.000 2.636 32 Y HA 0.418 4.967 4.550 -0.001 0.000 0.341 32 Y C 0.135 175.891 175.900 -0.238 0.000 1.169 32 Y CA -1.270 56.747 58.100 -0.139 0.000 1.498 32 Y CB 0.113 38.490 38.460 -0.137 0.000 1.362 32 Y HN 0.317 nan 8.280 nan 0.000 0.494 33 L N 5.404 126.535 121.223 -0.154 0.000 2.406 33 L HA 0.522 4.862 4.340 -0.001 0.000 0.272 33 L C -1.430 175.281 176.870 -0.266 0.000 0.980 33 L CA -0.293 54.320 54.840 -0.378 0.000 0.831 33 L CB 1.261 42.876 42.059 -0.740 0.000 1.253 33 L HN 0.580 nan 8.230 nan 0.000 0.406 34 N N 3.749 122.260 118.700 -0.316 0.000 2.328 34 N HA 0.454 5.194 4.740 -0.001 0.000 0.299 34 N C -1.641 173.697 175.510 -0.287 0.000 1.179 34 N CA -0.412 52.541 53.050 -0.161 0.000 0.793 34 N CB 1.793 40.235 38.487 -0.075 0.000 1.366 34 N HN 0.478 nan 8.380 nan 0.000 0.493 35 W N 1.118 122.444 121.300 0.045 0.000 2.538 35 W HA 0.526 5.185 4.660 -0.001 0.000 0.322 35 W C -0.314 176.284 176.519 0.132 0.000 1.028 35 W CA -0.577 56.834 57.345 0.110 0.000 1.228 35 W CB 1.148 30.691 29.460 0.137 0.000 1.356 35 W HN 0.125 nan 8.180 nan 0.000 0.452 36 L N 3.511 124.984 121.223 0.418 0.000 2.332 36 L HA 0.504 4.843 4.340 -0.001 0.000 0.269 36 L C 0.585 177.626 176.870 0.285 0.000 1.016 36 L CA -0.790 54.232 54.840 0.304 0.000 0.809 36 L CB 1.644 43.873 42.059 0.283 0.000 1.280 36 L HN 0.593 nan 8.230 nan 0.000 0.447 37 L N 0.070 121.358 121.223 0.107 0.000 2.738 37 L HA 0.224 4.563 4.340 -0.001 0.000 0.178 37 L C -0.015 176.799 176.870 -0.093 0.000 1.281 37 L CA 0.285 55.048 54.840 -0.128 0.000 0.864 37 L CB 0.446 42.396 42.059 -0.182 0.000 1.224 37 L HN 0.843 nan 8.230 nan 0.000 0.520 38 Q N 1.511 121.290 119.800 -0.035 0.000 2.336 38 Q HA -0.143 4.197 4.340 -0.001 0.000 0.332 38 Q C -0.804 175.167 176.000 -0.049 0.000 1.265 38 Q CA 0.161 55.964 55.803 0.001 0.000 0.828 38 Q CB -0.269 28.532 28.738 0.106 0.000 0.984 38 Q HN 0.398 nan 8.270 nan 0.000 0.317 39 R N 3.463 123.934 120.500 -0.050 0.000 2.580 39 R HA 0.472 4.811 4.340 -0.001 0.000 0.267 39 R C -2.162 174.125 176.300 -0.022 0.000 1.125 39 R CA -1.543 54.529 56.100 -0.047 0.000 1.188 39 R CB 0.218 30.495 30.300 -0.038 0.000 1.155 39 R HN 0.318 nan 8.270 nan 0.000 0.586 40 P HA 0.005 nan 4.420 nan 0.000 0.263 40 P C 0.145 177.441 177.300 -0.006 0.000 1.195 40 P CA 0.969 64.064 63.100 -0.008 0.000 0.762 40 P CB 0.499 32.190 31.700 -0.014 0.000 0.799 41 G N 1.749 110.549 108.800 0.001 0.000 2.143 41 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 41 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 41 G C 0.009 174.907 174.900 -0.004 0.000 0.991 41 G CA -0.199 44.901 45.100 -0.001 0.000 0.689 41 G HN 0.568 nan 8.290 nan 0.000 0.522 42 Q N -0.720 119.078 119.800 -0.004 0.000 2.587 42 Q HA 0.657 4.996 4.340 -0.001 0.000 0.293 42 Q C -0.297 175.701 176.000 -0.003 0.000 1.083 42 Q CA -0.669 55.130 55.803 -0.006 0.000 0.792 42 Q CB 1.770 30.501 28.738 -0.011 0.000 1.484 42 Q HN 0.216 nan 8.270 nan 0.000 0.446 43 S N 1.374 117.070 115.700 -0.007 0.000 2.632 43 S HA 0.406 4.875 4.470 -0.001 0.000 0.267 43 S C -2.294 172.307 174.600 0.001 0.000 1.276 43 S CA -0.911 57.285 58.200 -0.008 0.000 0.998 43 S CB 0.402 63.594 63.200 -0.013 0.000 0.953 43 S HN 0.327 nan 8.310 nan 0.000 0.547 44 P HA 0.339 nan 4.420 nan 0.000 0.269 44 P C -0.792 176.524 177.300 0.028 0.000 1.215 44 P CA -0.220 62.901 63.100 0.034 0.000 0.780 44 P CB 0.439 32.156 31.700 0.029 0.000 0.898 45 K N 1.344 121.767 120.400 0.038 0.000 2.464 45 K HA 0.387 4.706 4.320 -0.001 0.000 0.253 45 K C -0.905 175.725 176.600 0.050 0.000 0.933 45 K CA -0.895 55.407 56.287 0.025 0.000 0.801 45 K CB 1.548 34.048 32.500 -0.001 0.000 1.271 45 K HN 0.195 nan 8.250 nan 0.000 0.430 46 R N 3.676 124.204 120.500 0.047 0.000 2.389 46 R HA 0.224 4.564 4.340 -0.001 0.000 0.295 46 R C -0.151 176.196 176.300 0.079 0.000 1.075 46 R CA -0.045 56.101 56.100 0.077 0.000 1.005 46 R CB 0.398 30.734 30.300 0.059 0.000 0.987 46 R HN 0.672 nan 8.270 nan 0.000 0.452 47 L N 4.725 126.018 121.223 0.117 0.000 2.515 47 L HA 0.400 4.739 4.340 -0.001 0.000 0.202 47 L C 0.004 176.942 176.870 0.114 0.000 1.056 47 L CA 0.776 55.650 54.840 0.056 0.000 0.847 47 L CB 0.494 42.557 42.059 0.007 0.000 1.131 47 L HN 0.582 nan 8.230 nan 0.000 0.484 48 I N -0.598 120.096 120.570 0.207 0.000 2.569 48 I HA 0.260 4.430 4.170 -0.001 0.000 0.290 48 I C -1.376 174.871 176.117 0.218 0.000 1.088 48 I CA -0.941 60.464 61.300 0.176 0.000 1.047 48 I CB 1.949 40.082 38.000 0.222 0.000 1.237 48 I HN -0.018 nan 8.210 nan 0.000 0.421 49 Y N 3.757 124.106 120.300 0.082 0.000 2.549 49 Y HA 0.764 5.313 4.550 -0.001 0.000 0.339 49 Y C 0.304 176.239 175.900 0.058 0.000 1.053 49 Y CA -1.884 56.242 58.100 0.044 0.000 1.105 49 Y CB 0.899 39.369 38.460 0.017 0.000 1.258 49 Y HN 0.455 nan 8.280 nan 0.000 0.478 50 L N 2.117 123.430 121.223 0.150 0.000 3.660 50 L HA -0.382 3.958 4.340 -0.001 0.000 0.440 50 L C 0.653 177.523 176.870 -0.000 0.000 1.262 50 L CA 0.578 55.459 54.840 0.070 0.000 0.837 50 L CB -1.749 40.368 42.059 0.096 0.000 1.689 50 L HN 0.915 nan 8.230 nan 0.000 0.890 51 V N -2.840 117.087 119.914 0.022 0.000 0.439 51 V HA -0.477 3.643 4.120 -0.001 0.000 0.091 51 V C 1.411 177.582 176.094 0.128 0.000 2.586 51 V CA 2.622 64.981 62.300 0.099 0.000 3.733 51 V CB -1.183 30.726 31.823 0.143 0.000 1.009 51 V HN 0.908 nan 8.190 nan 0.000 1.056 52 S N -2.311 113.404 115.700 0.025 0.000 2.847 52 S HA 0.331 4.800 4.470 -0.001 0.000 0.254 52 S C 0.009 174.547 174.600 -0.104 0.000 1.039 52 S CA -0.367 57.832 58.200 -0.001 0.000 1.113 52 S CB 0.376 63.584 63.200 0.014 0.000 1.092 52 S HN 0.693 nan 8.310 nan 0.000 0.620 53 K N 2.018 122.255 120.400 -0.272 0.000 2.250 53 K HA 0.378 4.697 4.320 -0.001 0.000 0.280 53 K C -1.026 175.291 176.600 -0.471 0.000 1.098 53 K CA -0.628 55.358 56.287 -0.501 0.000 0.916 53 K CB 0.703 32.593 32.500 -1.017 0.000 1.209 53 K HN 0.116 nan 8.250 nan 0.000 0.461 54 L N 2.901 124.017 121.223 -0.178 0.000 2.490 54 L HA -0.016 4.324 4.340 -0.001 0.000 0.274 54 L C 0.983 177.879 176.870 0.043 0.000 1.201 54 L CA 0.845 55.659 54.840 -0.043 0.000 0.869 54 L CB 0.164 42.225 42.059 0.004 0.000 1.123 54 L HN 0.495 nan 8.230 nan 0.000 0.484 55 E N 1.070 121.344 120.200 0.125 0.000 2.345 55 E HA 0.177 4.526 4.350 -0.001 0.000 0.259 55 E C -0.401 176.261 176.600 0.103 0.000 1.117 55 E CA -0.300 56.224 56.400 0.206 0.000 0.913 55 E CB 0.981 30.784 29.700 0.170 0.000 1.057 55 E HN 0.522 nan 8.360 nan 0.000 0.432 56 S N 0.316 116.071 115.700 0.092 0.000 2.509 56 S HA 0.299 4.769 4.470 -0.001 0.000 0.287 56 S C 0.973 175.590 174.600 0.029 0.000 1.248 56 S CA 0.502 58.733 58.200 0.052 0.000 1.089 56 S CB 0.268 63.492 63.200 0.040 0.000 0.900 56 S HN 0.755 nan 8.310 nan 0.000 0.496 57 G N 2.104 110.917 108.800 0.023 0.000 2.278 57 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.210 57 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.210 57 G C 0.093 174.993 174.900 -0.000 0.000 1.000 57 G CA -0.321 44.785 45.100 0.010 0.000 0.635 57 G HN 0.702 nan 8.290 nan 0.000 0.495 58 V N 3.226 123.133 119.914 -0.011 0.000 2.655 58 V HA 0.384 4.504 4.120 -0.001 0.000 0.300 58 V C -1.175 174.936 176.094 0.028 0.000 1.044 58 V CA -0.613 61.656 62.300 -0.051 0.000 1.095 58 V CB 0.935 32.708 31.823 -0.083 0.000 0.952 58 V HN 0.229 nan 8.190 nan 0.000 0.485 59 P HA 0.193 nan 4.420 nan 0.000 0.272 59 P C -0.065 177.354 177.300 0.197 0.000 1.223 59 P CA -0.356 62.848 63.100 0.173 0.000 0.784 59 P CB 0.463 32.324 31.700 0.269 0.000 0.923 60 D N 0.800 121.269 120.400 0.116 0.000 2.392 60 D HA -0.066 4.574 4.640 -0.001 0.000 0.228 60 D C 1.329 177.668 176.300 0.064 0.000 1.003 60 D CA 0.795 54.842 54.000 0.079 0.000 0.917 60 D CB -0.211 40.614 40.800 0.042 0.000 0.890 60 D HN 0.315 nan 8.370 nan 0.000 0.532 61 R N -0.670 119.880 120.500 0.085 0.000 2.246 61 R HA 0.130 4.470 4.340 -0.001 0.000 0.199 61 R C 0.149 176.347 176.300 -0.169 0.000 0.984 61 R CA 0.090 56.155 56.100 -0.058 0.000 1.015 61 R CB 0.166 30.394 30.300 -0.121 0.000 0.930 61 R HN 0.070 nan 8.270 nan 0.000 0.475 62 F N 0.417 120.338 119.950 -0.048 0.000 2.384 62 F HA 0.253 4.779 4.527 -0.001 0.000 0.338 62 F C 0.414 176.166 175.800 -0.080 0.000 1.103 62 F CA 0.032 57.986 58.000 -0.078 0.000 1.157 62 F CB 1.611 40.581 39.000 -0.050 0.000 1.167 62 F HN -0.264 nan 8.300 nan 0.000 0.529 63 T N 1.916 116.481 114.554 0.019 0.000 2.937 63 T HA 0.538 4.888 4.350 -0.001 0.000 0.297 63 T C -0.035 174.645 174.700 -0.032 0.000 0.991 63 T CA -0.883 61.210 62.100 -0.011 0.000 0.990 63 T CB 1.394 70.232 68.868 -0.050 0.000 0.991 63 T HN 0.831 nan 8.240 nan 0.000 0.440 64 G N 1.151 109.961 108.800 0.016 0.000 2.367 64 G HA2 0.635 4.595 3.960 -0.001 0.000 0.314 64 G HA3 0.635 4.595 3.960 -0.001 0.000 0.314 64 G C -0.595 174.365 174.900 0.100 0.000 1.130 64 G CA -0.369 44.772 45.100 0.068 0.000 0.864 64 G HN 0.737 nan 8.290 nan 0.000 0.486 65 S N -0.228 115.579 115.700 0.179 0.000 2.672 65 S HA 0.913 5.383 4.470 -0.001 0.000 0.271 65 S C -0.200 174.567 174.600 0.279 0.000 1.171 65 S CA 0.570 58.870 58.200 0.166 0.000 0.817 65 S CB 1.289 64.534 63.200 0.075 0.000 1.150 65 S HN 2.377 nan 8.310 nan 0.000 0.478 66 G N 0.496 109.384 108.800 0.146 0.000 2.361 66 G HA2 0.472 4.431 3.960 -0.001 0.000 0.331 66 G HA3 0.472 4.431 3.960 -0.001 0.000 0.331 66 G C -1.095 173.726 174.900 -0.132 0.000 1.324 66 G CA 0.277 45.366 45.100 -0.018 0.000 0.984 66 G HN 2.065 nan 8.290 nan 0.000 0.586 67 S N -1.480 113.958 115.700 -0.437 0.000 2.596 67 S HA 0.731 5.201 4.470 -0.001 0.000 0.305 67 S C 0.831 175.232 174.600 -0.332 0.000 1.086 67 S CA 0.717 58.766 58.200 -0.252 0.000 0.909 67 S CB 1.117 64.247 63.200 -0.118 0.000 1.106 67 S HN 3.074 nan 8.310 nan 0.000 0.450 68 G N 2.938 111.633 108.800 -0.174 0.000 3.377 68 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.304 68 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.304 68 G C 0.844 175.681 174.900 -0.104 0.000 1.366 68 G CA 1.260 46.299 45.100 -0.101 0.000 1.020 68 G HN 2.296 nan 8.290 nan 0.000 0.621 69 T N -2.167 112.268 114.554 -0.198 0.000 3.016 69 T HA 0.473 4.823 4.350 -0.001 0.000 0.271 69 T C -0.038 174.527 174.700 -0.225 0.000 0.968 69 T CA 0.989 63.042 62.100 -0.078 0.000 0.891 69 T CB 0.865 69.741 68.868 0.015 0.000 1.149 69 T HN 0.396 nan 8.240 nan 0.000 0.524 70 D N 1.147 121.250 120.400 -0.494 0.000 2.280 70 D HA 0.619 5.259 4.640 -0.001 0.000 0.236 70 D C -1.235 174.663 176.300 -0.670 0.000 1.082 70 D CA -0.223 53.559 54.000 -0.363 0.000 0.834 70 D CB 0.800 41.480 40.800 -0.199 0.000 1.100 70 D HN 0.216 nan 8.370 nan 0.000 0.486 71 F N 0.640 120.665 119.950 0.124 0.000 2.546 71 F HA 0.590 5.117 4.527 -0.001 0.000 0.320 71 F C 0.422 176.395 175.800 0.289 0.000 1.076 71 F CA -0.696 57.426 58.000 0.203 0.000 0.928 71 F CB 2.324 41.450 39.000 0.210 0.000 1.189 71 F HN -0.030 nan 8.300 nan 0.000 0.465 72 T N 3.363 118.177 114.554 0.433 0.000 2.921 72 T HA 0.502 4.852 4.350 -0.001 0.000 0.297 72 T C -1.778 172.920 174.700 -0.004 0.000 1.013 72 T CA -0.463 61.759 62.100 0.203 0.000 0.990 72 T CB 1.691 70.599 68.868 0.068 0.000 1.023 72 T HN 0.421 nan 8.240 nan 0.000 0.447 73 L N 3.659 124.654 121.223 -0.380 0.000 2.305 73 L HA 0.661 5.001 4.340 -0.001 0.000 0.284 73 L C -0.764 175.851 176.870 -0.425 0.000 1.013 73 L CA -0.270 54.163 54.840 -0.678 0.000 0.819 73 L CB 0.643 41.796 42.059 -1.510 0.000 1.227 73 L HN 0.481 nan 8.230 nan 0.000 0.417 74 K N 6.293 126.515 120.400 -0.298 0.000 2.270 74 K HA 0.639 4.959 4.320 -0.001 0.000 0.255 74 K C -1.242 175.159 176.600 -0.333 0.000 0.936 74 K CA -0.537 55.592 56.287 -0.264 0.000 0.809 74 K CB 2.125 34.522 32.500 -0.171 0.000 1.131 74 K HN 0.577 nan 8.250 nan 0.000 0.427 75 I N 2.266 122.599 120.570 -0.396 0.000 2.382 75 I HA 0.070 4.240 4.170 -0.001 0.000 0.286 75 I C 1.219 177.133 176.117 -0.339 0.000 1.002 75 I CA -0.379 60.596 61.300 -0.542 0.000 1.135 75 I CB 1.861 39.450 38.000 -0.685 0.000 1.288 75 I HN 0.717 nan 8.210 nan 0.000 0.448 76 S N 5.265 120.795 115.700 -0.283 0.000 2.329 76 S HA 0.043 4.513 4.470 -0.001 0.000 0.215 76 S C 1.105 175.610 174.600 -0.158 0.000 1.031 76 S CA 0.603 58.696 58.200 -0.180 0.000 0.985 76 S CB 0.011 63.131 63.200 -0.134 0.000 0.917 76 S HN 0.607 nan 8.310 nan 0.000 0.441 77 R N 1.218 121.620 120.500 -0.163 0.000 2.371 77 R HA 0.521 4.860 4.340 -0.001 0.000 0.312 77 R C -1.676 174.541 176.300 -0.138 0.000 0.980 77 R CA -0.332 55.696 56.100 -0.121 0.000 0.867 77 R CB 1.695 31.946 30.300 -0.081 0.000 1.163 77 R HN 0.191 nan 8.270 nan 0.000 0.492 78 V N 4.525 124.363 119.914 -0.126 0.000 2.508 78 V HA 0.095 4.215 4.120 -0.001 0.000 0.281 78 V C 0.438 176.500 176.094 -0.054 0.000 1.041 78 V CA 0.190 62.426 62.300 -0.107 0.000 1.016 78 V CB 1.116 32.883 31.823 -0.093 0.000 0.984 78 V HN 0.681 nan 8.190 nan 0.000 0.478 79 E N 2.828 123.015 120.200 -0.022 0.000 2.222 79 E HA 0.566 4.916 4.350 -0.001 0.000 0.267 79 E C 0.995 177.603 176.600 0.014 0.000 0.963 79 E CA -0.308 56.092 56.400 0.000 0.000 0.837 79 E CB 1.727 31.440 29.700 0.023 0.000 1.183 79 E HN 0.641 nan 8.360 nan 0.000 0.403 80 A N 1.784 124.603 122.820 -0.001 0.000 1.986 80 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 80 A C 2.020 179.612 177.584 0.014 0.000 1.171 80 A CA 2.170 54.203 52.037 -0.008 0.000 0.640 80 A CB -0.702 18.282 19.000 -0.027 0.000 0.811 80 A HN 0.632 nan 8.150 nan 0.000 0.451 81 A N -0.419 122.420 122.820 0.032 0.000 2.209 81 A HA -0.029 4.291 4.320 -0.001 0.000 0.212 81 A C 1.128 178.763 177.584 0.084 0.000 1.158 81 A CA 1.181 53.245 52.037 0.045 0.000 0.742 81 A CB -0.322 18.705 19.000 0.045 0.000 0.790 81 A HN 0.492 nan 8.150 nan 0.000 0.472 82 D N -0.225 120.254 120.400 0.131 0.000 2.328 82 D HA 0.108 4.747 4.640 -0.001 0.000 0.226 82 D C 0.245 176.663 176.300 0.196 0.000 1.066 82 D CA 0.026 54.169 54.000 0.239 0.000 0.861 82 D CB -0.003 40.990 40.800 0.322 0.000 0.912 82 D HN 0.381 nan 8.370 nan 0.000 0.521 83 L N 0.751 122.030 121.223 0.094 0.000 2.525 83 L HA 0.261 4.601 4.340 -0.001 0.000 0.278 83 L C 1.168 178.042 176.870 0.006 0.000 1.218 83 L CA 0.612 55.488 54.840 0.059 0.000 0.878 83 L CB 0.576 42.643 42.059 0.012 0.000 1.127 83 L HN 0.121 nan 8.230 nan 0.000 0.492 84 G N 2.211 111.007 108.800 -0.007 0.000 2.327 84 G HA2 0.271 4.230 3.960 -0.001 0.000 0.291 84 G HA3 0.271 4.230 3.960 -0.001 0.000 0.291 84 G C -1.861 172.966 174.900 -0.121 0.000 1.290 84 G CA -0.741 44.288 45.100 -0.119 0.000 0.857 84 G HN 0.268 nan 8.290 nan 0.000 0.520 85 V N 1.461 121.261 119.914 -0.189 0.000 2.289 85 V HA 0.361 4.481 4.120 -0.001 0.000 0.272 85 V C -0.772 175.164 176.094 -0.263 0.000 1.026 85 V CA -0.717 61.477 62.300 -0.176 0.000 0.807 85 V CB 0.094 31.815 31.823 -0.170 0.000 1.044 85 V HN 0.547 nan 8.190 nan 0.000 0.443 86 Y N 3.560 123.838 120.300 -0.036 0.000 2.620 86 Y HA 0.305 4.855 4.550 -0.001 0.000 0.330 86 Y C 0.031 175.990 175.900 0.098 0.000 1.186 86 Y CA 0.615 58.786 58.100 0.119 0.000 1.467 86 Y CB 0.223 38.784 38.460 0.168 0.000 1.262 86 Y HN 0.491 nan 8.280 nan 0.000 0.550 87 Y N 1.155 121.729 120.300 0.456 0.000 2.499 87 Y HA 0.547 5.096 4.550 -0.001 0.000 0.347 87 Y C -0.356 175.662 175.900 0.196 0.000 0.987 87 Y CA -1.559 56.743 58.100 0.337 0.000 1.044 87 Y CB 1.649 40.290 38.460 0.301 0.000 1.245 87 Y HN 0.717 nan 8.280 nan 0.000 0.461 88 c N 1.147 119.774 118.600 0.045 0.000 2.379 88 c HA 0.967 5.536 4.570 -0.001 0.000 0.323 88 c C -0.809 173.024 174.090 -0.428 0.000 1.262 88 c CA -1.119 54.843 56.329 -0.612 0.000 1.581 88 c CB -0.066 41.680 42.510 -1.274 0.000 2.221 88 c HN 0.545 nan 8.230 nan 0.000 0.497 89 V N 3.784 123.359 119.914 -0.565 0.000 2.588 89 V HA 0.605 4.724 4.120 -0.001 0.000 0.304 89 V C -0.420 175.378 176.094 -0.493 0.000 1.042 89 V CA -0.290 61.613 62.300 -0.662 0.000 0.877 89 V CB 1.579 32.836 31.823 -0.944 0.000 0.996 89 V HN 1.011 nan 8.190 nan 0.000 0.425 90 Q N 2.599 122.183 119.800 -0.359 0.000 2.241 90 Q HA 0.703 5.042 4.340 -0.001 0.000 0.254 90 Q C 0.456 176.373 176.000 -0.138 0.000 0.917 90 Q CA 0.088 55.758 55.803 -0.221 0.000 0.919 90 Q CB 1.674 30.356 28.738 -0.094 0.000 1.237 90 Q HN 0.775 nan 8.270 nan 0.000 0.434 91 G N 1.427 110.164 108.800 -0.105 0.000 3.228 91 G HA2 0.042 4.001 3.960 -0.001 0.000 0.245 91 G HA3 0.042 4.001 3.960 -0.001 0.000 0.245 91 G C 0.439 175.388 174.900 0.082 0.000 1.051 91 G CA 0.035 45.058 45.100 -0.129 0.000 0.809 91 G HN 0.658 nan 8.290 nan 0.000 0.531 92 T N 0.730 115.348 114.554 0.107 0.000 2.951 92 T HA 0.045 4.394 4.350 -0.001 0.000 0.268 92 T C 0.487 175.031 174.700 -0.260 0.000 1.073 92 T CA 0.634 62.728 62.100 -0.010 0.000 1.134 92 T CB -0.113 68.648 68.868 -0.178 0.000 0.884 92 T HN 0.315 nan 8.240 nan 0.000 0.479 93 H N -0.405 118.785 119.070 0.200 0.000 2.529 93 H HA 0.232 4.787 4.556 -0.001 0.000 0.348 93 H C 0.484 175.930 175.328 0.197 0.000 1.079 93 H CA -1.249 54.903 56.048 0.174 0.000 1.198 93 H CB 1.349 31.174 29.762 0.105 0.000 1.521 93 H HN -0.089 nan 8.280 nan 0.000 0.514 94 F N 4.598 124.597 119.950 0.081 0.000 2.100 94 F HA -0.201 4.325 4.527 -0.001 0.000 0.293 94 F C -1.270 174.293 175.800 -0.394 0.000 1.137 94 F CA 1.001 58.912 58.000 -0.149 0.000 1.252 94 F CB -1.623 37.303 39.000 -0.124 0.000 0.934 94 F HN 0.438 nan 8.300 nan 0.000 0.524 95 P HA -0.020 nan 4.420 nan 0.000 0.263 95 P C -1.219 175.884 177.300 -0.328 0.000 1.345 95 P CA 0.227 62.893 63.100 -0.723 0.000 1.119 95 P CB -0.745 30.723 31.700 -0.386 0.000 1.363 96 Y N 1.569 121.738 120.300 -0.219 0.000 2.712 96 Y HA 0.190 4.739 4.550 -0.001 0.000 0.333 96 Y C 1.597 177.440 175.900 -0.095 0.000 1.225 96 Y CA -0.200 57.815 58.100 -0.141 0.000 1.499 96 Y CB -0.622 37.750 38.460 -0.146 0.000 1.288 96 Y HN 0.238 nan 8.280 nan 0.000 0.575 97 T N 0.461 115.031 114.554 0.026 0.000 2.907 97 T HA 0.782 5.132 4.350 -0.001 0.000 0.292 97 T C -0.837 173.820 174.700 -0.072 0.000 1.043 97 T CA -0.928 61.212 62.100 0.067 0.000 1.003 97 T CB 1.436 70.335 68.868 0.052 0.000 1.084 97 T HN 0.193 nan 8.240 nan 0.000 0.483 98 F N 0.199 120.134 119.950 -0.025 0.000 2.509 98 F HA 0.769 5.296 4.527 -0.001 0.000 0.334 98 F C 1.239 177.064 175.800 0.043 0.000 1.060 98 F CA -0.582 57.406 58.000 -0.021 0.000 0.997 98 F CB 1.126 40.079 39.000 -0.078 0.000 1.271 98 F HN 0.987 nan 8.300 nan 0.000 0.488 99 G N -0.570 108.410 108.800 0.300 0.000 2.543 99 G HA2 0.428 4.387 3.960 -0.001 0.000 0.290 99 G HA3 0.428 4.387 3.960 -0.001 0.000 0.290 99 G C 0.721 175.842 174.900 0.369 0.000 1.310 99 G CA -0.329 44.922 45.100 0.250 0.000 1.025 99 G HN 0.889 nan 8.290 nan 0.000 0.502 100 G N -1.680 107.274 108.800 0.258 0.000 3.042 100 G HA2 0.508 4.468 3.960 -0.001 0.000 0.212 100 G HA3 0.508 4.468 3.960 -0.001 0.000 0.212 100 G C 0.908 175.886 174.900 0.130 0.000 1.166 100 G CA 0.879 46.124 45.100 0.240 0.000 0.767 100 G HN 1.897 nan 8.290 nan 0.000 0.546 101 G N -1.200 107.593 108.800 -0.011 0.000 2.733 101 G HA2 0.093 4.052 3.960 -0.001 0.000 0.686 101 G HA3 0.093 4.052 3.960 -0.001 0.000 0.686 101 G C -0.554 174.281 174.900 -0.108 0.000 1.373 101 G CA -0.305 44.536 45.100 -0.432 0.000 0.838 101 G HN 0.630 nan 8.290 nan 0.000 0.588 102 T N 1.758 116.286 114.554 -0.045 0.000 2.881 102 T HA 0.498 4.848 4.350 -0.001 0.000 0.291 102 T C 0.087 174.826 174.700 0.065 0.000 0.990 102 T CA -0.625 61.505 62.100 0.050 0.000 0.976 102 T CB 1.595 70.529 68.868 0.111 0.000 0.970 102 T HN 0.705 nan 8.240 nan 0.000 0.438 103 K N 4.009 124.436 120.400 0.044 0.000 2.276 103 K HA 0.370 4.690 4.320 -0.001 0.000 0.285 103 K C -0.555 176.102 176.600 0.095 0.000 1.062 103 K CA -0.745 55.577 56.287 0.058 0.000 0.918 103 K CB 0.540 33.060 32.500 0.033 0.000 1.055 103 K HN 0.314 nan 8.250 nan 0.000 0.477 104 L N 4.243 125.554 121.223 0.145 0.000 2.350 104 L HA 0.306 4.646 4.340 -0.001 0.000 0.275 104 L C -0.452 176.483 176.870 0.108 0.000 1.099 104 L CA 0.263 55.190 54.840 0.145 0.000 0.808 104 L CB 1.208 43.420 42.059 0.255 0.000 1.149 104 L HN 0.779 nan 8.230 nan 0.000 0.442 105 E N 5.355 125.613 120.200 0.096 0.000 2.244 105 E HA 0.294 4.643 4.350 -0.001 0.000 0.260 105 E C -0.783 175.878 176.600 0.102 0.000 0.884 105 E CA -0.832 55.637 56.400 0.115 0.000 0.777 105 E CB 2.530 32.311 29.700 0.135 0.000 1.197 105 E HN 0.335 nan 8.360 nan 0.000 0.416 106 I N 3.957 124.577 120.570 0.083 0.000 2.421 106 I HA 0.093 4.263 4.170 -0.001 0.000 0.291 106 I C 0.797 176.920 176.117 0.010 0.000 1.089 106 I CA 0.104 61.418 61.300 0.024 0.000 1.354 106 I CB -0.358 37.626 38.000 -0.026 0.000 1.413 106 I HN 0.532 nan 8.210 nan 0.000 0.513 112 A N 1.678 124.413 122.820 -0.142 0.000 2.371 112 A HA 0.306 4.625 4.320 -0.001 0.000 0.257 112 A C -0.587 177.098 177.584 0.167 0.000 1.089 112 A CA -0.174 51.885 52.037 0.036 0.000 0.794 112 A CB 0.221 19.236 19.000 0.026 0.000 1.029 112 A HN 0.629 nan 8.150 nan 0.000 0.488 113 D N 0.275 120.828 120.400 0.255 0.000 2.478 113 D HA 0.392 5.032 4.640 -0.001 0.000 0.234 113 D C 0.125 176.610 176.300 0.309 0.000 1.154 113 D CA 1.861 56.078 54.000 0.361 0.000 0.874 113 D CB 0.578 41.578 40.800 0.333 0.000 1.198 113 D HN 0.807 nan 8.370 nan 0.000 0.455 114 A N 0.991 124.055 122.820 0.407 0.000 2.465 114 A HA 0.670 4.989 4.320 -0.001 0.000 0.292 114 A C -0.681 177.111 177.584 0.346 0.000 1.041 114 A CA -0.603 51.611 52.037 0.294 0.000 0.718 114 A CB 1.371 20.540 19.000 0.280 0.000 1.266 114 A HN 0.547 nan 8.150 nan 0.000 0.403 115 A N 4.196 127.078 122.820 0.103 0.000 2.354 115 A HA 0.769 5.089 4.320 -0.001 0.000 0.269 115 A C -1.827 175.855 177.584 0.164 0.000 1.109 115 A CA -1.205 50.843 52.037 0.018 0.000 0.800 115 A CB -0.233 18.669 19.000 -0.163 0.000 1.045 115 A HN 0.656 nan 8.150 nan 0.000 0.489 116 P HA 0.314 nan 4.420 nan 0.000 0.279 116 P C -0.579 176.790 177.300 0.117 0.000 1.282 116 P CA -0.101 63.126 63.100 0.211 0.000 0.788 116 P CB 0.649 32.412 31.700 0.105 0.000 1.139 117 T N 0.126 114.759 114.554 0.132 0.000 2.864 117 T HA 0.315 4.664 4.350 -0.001 0.000 0.310 117 T C -0.032 174.720 174.700 0.087 0.000 1.040 117 T CA -0.407 61.748 62.100 0.091 0.000 0.977 117 T CB 0.411 69.341 68.868 0.103 0.000 0.976 117 T HN 0.065 nan 8.240 nan 0.000 0.459 118 V N 3.123 123.057 119.914 0.033 0.000 2.732 118 V HA 0.576 4.695 4.120 -0.001 0.000 0.297 118 V C 0.316 176.414 176.094 0.006 0.000 1.060 118 V CA -0.305 61.999 62.300 0.006 0.000 1.038 118 V CB 1.561 33.346 31.823 -0.064 0.000 1.003 118 V HN 0.930 nan 8.190 nan 0.000 0.481 119 S N 4.278 119.983 115.700 0.009 0.000 2.668 119 S HA 0.556 5.026 4.470 -0.001 0.000 0.277 119 S C -0.735 173.720 174.600 -0.242 0.000 1.170 119 S CA -0.345 57.794 58.200 -0.102 0.000 0.994 119 S CB 1.468 64.737 63.200 0.115 0.000 1.051 119 S HN 0.661 nan 8.310 nan 0.000 0.484 120 I N 3.274 123.599 120.570 -0.408 0.000 2.493 120 I HA 0.692 4.862 4.170 -0.001 0.000 0.298 120 I C -1.803 173.946 176.117 -0.613 0.000 0.998 120 I CA -1.027 60.114 61.300 -0.265 0.000 1.137 120 I CB 0.869 38.882 38.000 0.021 0.000 1.310 120 I HN 0.539 nan 8.210 nan 0.000 0.445 121 F N 6.766 126.648 119.950 -0.114 0.000 2.529 121 F HA 0.557 5.084 4.527 -0.001 0.000 0.320 121 F C -2.356 173.192 175.800 -0.421 0.000 1.118 121 F CA -2.251 55.600 58.000 -0.249 0.000 0.915 121 F CB 1.477 40.370 39.000 -0.177 0.000 1.161 121 F HN 0.260 nan 8.300 nan 0.000 0.445 122 P HA 0.292 nan 4.420 nan 0.000 0.277 122 P C -2.579 174.542 177.300 -0.297 0.000 1.240 122 P CA -1.375 61.307 63.100 -0.697 0.000 0.798 122 P CB 0.219 31.435 31.700 -0.807 0.000 0.979 123 P HA 0.013 nan 4.420 nan 0.000 0.267 123 P C -0.198 176.986 177.300 -0.192 0.000 1.201 123 P CA 0.171 63.092 63.100 -0.299 0.000 0.775 123 P CB 0.127 31.512 31.700 -0.523 0.000 0.854 124 S N 0.467 116.082 115.700 -0.142 0.000 2.565 124 S HA 0.140 4.610 4.470 -0.001 0.000 0.274 124 S C 1.132 175.685 174.600 -0.078 0.000 1.309 124 S CA -0.354 57.792 58.200 -0.090 0.000 1.043 124 S CB 0.624 63.781 63.200 -0.072 0.000 0.939 124 S HN 0.333 nan 8.310 nan 0.000 0.504 125 S N 1.690 117.363 115.700 -0.045 0.000 2.383 125 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 125 S C 1.655 176.239 174.600 -0.028 0.000 1.030 125 S CA 1.474 59.660 58.200 -0.024 0.000 1.002 125 S CB -0.550 62.648 63.200 -0.004 0.000 0.829 125 S HN 0.898 nan 8.310 nan 0.000 0.467 126 E N 1.013 121.193 120.200 -0.032 0.000 2.058 126 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 126 E C 2.318 178.895 176.600 -0.038 0.000 0.997 126 E CA 1.271 57.653 56.400 -0.030 0.000 0.801 126 E CB -0.129 29.553 29.700 -0.030 0.000 0.746 126 E HN 0.615 nan 8.360 nan 0.000 0.450 127 Q N 0.273 120.039 119.800 -0.057 0.000 2.079 127 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 127 Q C 2.288 178.249 176.000 -0.065 0.000 0.974 127 Q CA 1.039 56.801 55.803 -0.068 0.000 0.840 127 Q CB -0.048 28.632 28.738 -0.097 0.000 0.898 127 Q HN 0.327 nan 8.270 nan 0.000 0.430 128 L N 0.676 121.858 121.223 -0.069 0.000 2.187 128 L HA -0.179 4.160 4.340 -0.001 0.000 0.213 128 L C 2.582 179.443 176.870 -0.015 0.000 1.100 128 L CA 1.641 56.454 54.840 -0.045 0.000 0.765 128 L CB -0.674 41.371 42.059 -0.024 0.000 0.904 128 L HN 0.466 nan 8.230 nan 0.000 0.437 129 T N -4.339 110.206 114.554 -0.015 0.000 3.072 129 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 129 T C 1.699 176.394 174.700 -0.008 0.000 1.127 129 T CA 0.948 63.044 62.100 -0.006 0.000 1.107 129 T CB -0.241 68.623 68.868 -0.006 0.000 0.910 129 T HN 0.422 nan 8.240 nan 0.000 0.513 130 S N -0.059 115.631 115.700 -0.016 0.000 2.556 130 S HA 0.489 4.958 4.470 -0.001 0.000 0.216 130 S C 1.722 176.314 174.600 -0.013 0.000 0.970 130 S CA 0.198 58.388 58.200 -0.015 0.000 0.912 130 S CB -0.351 62.836 63.200 -0.022 0.000 0.790 130 S HN 1.207 nan 8.310 nan 0.000 0.504 131 G N -0.126 108.668 108.800 -0.011 0.000 2.132 131 G HA2 0.021 3.981 3.960 -0.001 0.000 0.228 131 G HA3 0.021 3.981 3.960 -0.001 0.000 0.228 131 G C 0.280 175.173 174.900 -0.012 0.000 1.000 131 G CA -0.196 44.902 45.100 -0.004 0.000 0.693 131 G HN 1.171 nan 8.290 nan 0.000 0.515 132 G N -1.490 107.289 108.800 -0.036 0.000 2.714 132 G HA2 1.032 4.991 3.960 -0.001 0.000 0.292 132 G HA3 1.032 4.991 3.960 -0.001 0.000 0.292 132 G C -0.599 174.237 174.900 -0.107 0.000 1.308 132 G CA -0.016 45.051 45.100 -0.055 0.000 0.964 132 G HN 1.813 nan 8.290 nan 0.000 0.484 133 A N -0.160 122.574 122.820 -0.144 0.000 2.500 133 A HA 0.664 4.984 4.320 -0.001 0.000 0.288 133 A C -0.682 176.754 177.584 -0.247 0.000 1.045 133 A CA -0.419 51.459 52.037 -0.265 0.000 0.830 133 A CB 1.099 19.856 19.000 -0.405 0.000 1.337 133 A HN 0.967 nan 8.150 nan 0.000 0.400 134 S N 1.437 116.993 115.700 -0.240 0.000 2.566 134 S HA 0.494 4.964 4.470 -0.001 0.000 0.324 134 S C -0.209 174.266 174.600 -0.208 0.000 1.081 134 S CA -0.494 57.582 58.200 -0.206 0.000 1.105 134 S CB 1.243 64.354 63.200 -0.148 0.000 0.981 134 S HN 0.718 nan 8.310 nan 0.000 0.464 135 V N 4.297 124.080 119.914 -0.219 0.000 2.385 135 V HA 0.339 4.458 4.120 -0.001 0.000 0.269 135 V C 0.148 176.262 176.094 0.033 0.000 1.043 135 V CA -0.529 61.722 62.300 -0.081 0.000 0.906 135 V CB 0.978 32.798 31.823 -0.005 0.000 0.995 135 V HN 0.621 nan 8.190 nan 0.000 0.467 136 V N 4.265 124.233 119.914 0.090 0.000 2.532 136 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 136 V C -0.087 176.078 176.094 0.119 0.000 1.041 136 V CA -0.441 61.881 62.300 0.036 0.000 0.926 136 V CB 1.822 33.495 31.823 -0.251 0.000 0.992 136 V HN 0.998 nan 8.190 nan 0.000 0.457 137 c N 6.035 124.644 118.600 0.015 0.000 2.432 137 c HA 0.647 5.216 4.570 -0.001 0.000 0.334 137 c C -0.889 173.128 174.090 -0.122 0.000 1.155 137 c CA -0.757 55.534 56.329 -0.062 0.000 1.335 137 c CB -0.314 42.086 42.510 -0.183 0.000 1.964 137 c HN 0.663 nan 8.230 nan 0.000 0.444 138 F N 5.974 126.046 119.950 0.203 0.000 2.391 138 F HA 0.580 5.107 4.527 -0.001 0.000 0.359 138 F C 0.132 175.983 175.800 0.085 0.000 1.122 138 F CA -0.697 57.391 58.000 0.147 0.000 1.120 138 F CB 1.034 40.162 39.000 0.213 0.000 1.142 138 F HN 0.319 nan 8.300 nan 0.000 0.483 139 L N 5.529 126.899 121.223 0.246 0.000 2.295 139 L HA 0.391 4.730 4.340 -0.001 0.000 0.281 139 L C -0.679 176.398 176.870 0.345 0.000 1.018 139 L CA -0.262 54.672 54.840 0.157 0.000 0.841 139 L CB 0.466 42.491 42.059 -0.056 0.000 1.218 139 L HN 0.660 nan 8.230 nan 0.000 0.424 140 N N 1.059 119.964 118.700 0.343 0.000 2.357 140 N HA 0.544 5.284 4.740 -0.001 0.000 0.284 140 N C -0.919 174.798 175.510 0.344 0.000 1.236 140 N CA -0.956 52.319 53.050 0.374 0.000 0.774 140 N CB 1.046 39.650 38.487 0.195 0.000 1.534 140 N HN 0.247 nan 8.380 nan 0.000 0.478 141 N N -1.009 117.832 118.700 0.234 0.000 2.791 141 N HA -0.135 4.604 4.740 -0.001 0.000 0.250 141 N C -1.600 174.084 175.510 0.290 0.000 1.082 141 N CA 0.716 53.864 53.050 0.165 0.000 0.680 141 N CB -1.512 37.057 38.487 0.137 0.000 0.918 141 N HN 0.637 nan 8.380 nan 0.000 0.555 142 F N -1.592 118.508 119.950 0.250 0.000 2.620 142 F HA 0.842 5.369 4.527 -0.001 0.000 0.320 142 F C -0.825 175.214 175.800 0.399 0.000 1.069 142 F CA -1.251 56.924 58.000 0.291 0.000 0.953 142 F CB 1.443 40.592 39.000 0.249 0.000 1.322 142 F HN -0.015 nan 8.300 nan 0.000 0.479 143 Y N 2.195 122.773 120.300 0.463 0.000 2.519 143 Y HA 0.515 5.065 4.550 -0.001 0.000 0.336 143 Y C -2.763 173.301 175.900 0.273 0.000 1.089 143 Y CA -2.051 56.248 58.100 0.331 0.000 1.025 143 Y CB 2.589 41.190 38.460 0.234 0.000 1.318 143 Y HN 0.536 nan 8.280 nan 0.000 0.452 144 P HA 0.079 nan 4.420 nan 0.000 0.296 144 P C -0.190 176.763 177.300 -0.580 0.000 1.295 144 P CA 0.083 62.599 63.100 -0.973 0.000 0.754 144 P CB 1.497 32.892 31.700 -0.509 0.000 1.311 145 K N -0.119 119.845 120.400 -0.728 0.000 2.027 145 K HA -0.061 4.258 4.320 -0.001 0.000 0.215 145 K C 0.075 176.576 176.600 -0.166 0.000 1.027 145 K CA 0.767 56.609 56.287 -0.742 0.000 0.967 145 K CB -1.069 30.825 32.500 -1.011 0.000 0.867 145 K HN 0.492 nan 8.250 nan 0.000 0.449 146 D N 1.981 122.205 120.400 -0.293 0.000 2.660 146 D HA -0.113 4.526 4.640 -0.001 0.000 0.253 146 D C -0.097 176.183 176.300 -0.033 0.000 1.256 146 D CA 0.727 54.639 54.000 -0.147 0.000 0.914 146 D CB -0.316 40.358 40.800 -0.210 0.000 1.137 146 D HN 0.302 nan 8.370 nan 0.000 0.542 147 I N 1.247 121.875 120.570 0.098 0.000 2.846 147 I HA 0.263 4.432 4.170 -0.001 0.000 0.307 147 I C -0.783 175.342 176.117 0.012 0.000 1.053 147 I CA -1.116 60.153 61.300 -0.053 0.000 1.050 147 I CB 1.625 39.451 38.000 -0.289 0.000 1.239 147 I HN 0.173 nan 8.210 nan 0.000 0.439 148 N N 5.252 123.926 118.700 -0.043 0.000 2.437 148 N HA 0.315 5.055 4.740 -0.001 0.000 0.259 148 N C -1.151 174.322 175.510 -0.061 0.000 0.983 148 N CA -0.284 52.757 53.050 -0.017 0.000 0.937 148 N CB 2.135 40.613 38.487 -0.015 0.000 1.122 148 N HN 0.184 nan 8.380 nan 0.000 0.499 149 V N 3.028 122.908 119.914 -0.057 0.000 2.435 149 V HA 0.325 4.445 4.120 -0.001 0.000 0.290 149 V C 0.099 176.128 176.094 -0.108 0.000 1.030 149 V CA -0.559 61.659 62.300 -0.137 0.000 0.881 149 V CB 1.507 33.222 31.823 -0.179 0.000 0.983 149 V HN 0.434 nan 8.190 nan 0.000 0.445 150 K N 4.127 124.420 120.400 -0.178 0.000 2.323 150 K HA 0.430 4.750 4.320 -0.001 0.000 0.259 150 K C -1.561 174.935 176.600 -0.174 0.000 0.947 150 K CA -0.393 55.835 56.287 -0.097 0.000 0.819 150 K CB 2.038 34.505 32.500 -0.055 0.000 1.109 150 K HN 0.570 nan 8.250 nan 0.000 0.429 151 W N 2.846 124.140 121.300 -0.011 0.000 2.314 151 W HA 0.313 4.972 4.660 -0.001 0.000 0.310 151 W C -0.064 176.439 176.519 -0.026 0.000 1.075 151 W CA -0.588 56.755 57.345 -0.002 0.000 1.253 151 W CB 1.204 30.674 29.460 0.015 0.000 1.238 151 W HN 0.204 nan 8.180 nan 0.000 0.440 152 K N 4.974 125.478 120.400 0.173 0.000 2.473 152 K HA 0.398 4.718 4.320 -0.001 0.000 0.246 152 K C -0.547 176.041 176.600 -0.021 0.000 1.011 152 K CA -0.498 55.818 56.287 0.048 0.000 0.984 152 K CB 1.001 33.495 32.500 -0.011 0.000 1.250 152 K HN 0.378 nan 8.250 nan 0.000 0.454 153 I N 2.727 123.243 120.570 -0.090 0.000 2.352 153 I HA 0.006 4.175 4.170 -0.001 0.000 0.290 153 I C 0.179 176.080 176.117 -0.360 0.000 1.036 153 I CA -0.065 61.033 61.300 -0.337 0.000 1.336 153 I CB 0.703 38.466 38.000 -0.394 0.000 1.407 153 I HN 0.662 nan 8.210 nan 0.000 0.497 154 D N 5.730 125.887 120.400 -0.404 0.000 2.697 154 D HA -0.187 4.452 4.640 -0.001 0.000 0.238 154 D C 1.200 177.421 176.300 -0.132 0.000 1.152 154 D CA 1.371 55.240 54.000 -0.219 0.000 0.666 154 D CB -0.688 40.083 40.800 -0.049 0.000 1.037 154 D HN 1.089 nan 8.370 nan 0.000 0.423 155 G N -1.048 107.675 108.800 -0.129 0.000 2.270 155 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.268 155 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.268 155 G C 0.583 175.443 174.900 -0.065 0.000 0.982 155 G CA 1.672 46.723 45.100 -0.082 0.000 0.628 155 G HN 1.282 nan 8.290 nan 0.000 0.544 156 S N -0.028 115.626 115.700 -0.077 0.000 2.718 156 S HA 0.712 5.182 4.470 -0.001 0.000 0.292 156 S C 0.805 175.377 174.600 -0.047 0.000 1.125 156 S CA 0.184 58.350 58.200 -0.056 0.000 1.013 156 S CB 1.396 64.564 63.200 -0.053 0.000 1.192 156 S HN 0.942 nan 8.310 nan 0.000 0.535 157 E N 0.964 121.146 120.200 -0.029 0.000 3.715 157 E HA -0.019 4.331 4.350 -0.001 0.000 0.434 157 E C 0.077 176.681 176.600 0.007 0.000 1.523 157 E CA -0.301 56.096 56.400 -0.005 0.000 2.473 157 E CB 0.017 29.715 29.700 -0.002 0.000 1.041 157 E HN 0.549 nan 8.360 nan 0.000 0.620 158 R N -0.544 119.975 120.500 0.031 0.000 2.783 158 R HA 0.214 4.553 4.340 -0.001 0.000 0.276 158 R C -0.150 176.138 176.300 -0.021 0.000 1.223 158 R CA -0.102 56.026 56.100 0.046 0.000 1.173 158 R CB 0.156 30.484 30.300 0.046 0.000 1.157 158 R HN 0.467 nan 8.270 nan 0.000 0.600 159 Q N -0.411 119.364 119.800 -0.042 0.000 2.646 159 Q HA 0.093 4.432 4.340 -0.001 0.000 0.260 159 Q C -1.804 174.153 176.000 -0.071 0.000 0.975 159 Q CA -0.291 55.474 55.803 -0.063 0.000 0.936 159 Q CB 0.853 29.525 28.738 -0.109 0.000 1.591 159 Q HN 0.706 nan 8.270 nan 0.000 0.412 160 N N 1.557 120.229 118.700 -0.047 0.000 2.714 160 N HA -0.119 4.621 4.740 -0.001 0.000 0.253 160 N C 0.027 175.487 175.510 -0.084 0.000 1.024 160 N CA 0.621 53.642 53.050 -0.049 0.000 0.726 160 N CB -1.324 37.144 38.487 -0.031 0.000 0.908 160 N HN 1.146 nan 8.380 nan 0.000 0.542 161 G N -0.937 107.821 108.800 -0.070 0.000 2.875 161 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.304 161 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.304 161 G C 0.071 174.901 174.900 -0.117 0.000 0.161 161 G CA 0.040 45.097 45.100 -0.070 0.000 1.200 161 G HN 0.450 nan 8.290 nan 0.000 0.571 162 V N 4.453 124.310 119.914 -0.095 0.000 2.617 162 V HA 0.731 4.850 4.120 -0.001 0.000 0.298 162 V C 0.784 176.873 176.094 -0.007 0.000 1.048 162 V CA -0.651 61.590 62.300 -0.099 0.000 0.964 162 V CB 1.801 33.621 31.823 -0.004 0.000 1.004 162 V HN 0.859 nan 8.190 nan 0.000 0.466 163 L N 4.167 125.392 121.223 0.004 0.000 2.385 163 L HA 0.661 5.001 4.340 -0.001 0.000 0.273 163 L C -0.852 176.052 176.870 0.056 0.000 0.990 163 L CA -0.359 54.504 54.840 0.039 0.000 0.821 163 L CB 1.872 43.942 42.059 0.018 0.000 1.279 163 L HN 0.644 nan 8.230 nan 0.000 0.412 164 N N 2.318 121.063 118.700 0.075 0.000 2.328 164 N HA 0.547 5.286 4.740 -0.001 0.000 0.299 164 N C -1.555 173.972 175.510 0.029 0.000 1.179 164 N CA -0.595 52.443 53.050 -0.020 0.000 0.793 164 N CB 2.160 40.596 38.487 -0.086 0.000 1.366 164 N HN 0.460 nan 8.380 nan 0.000 0.493 165 S N 0.336 115.954 115.700 -0.137 0.000 2.626 165 S HA 0.417 4.886 4.470 -0.001 0.000 0.275 165 S C -1.617 173.012 174.600 0.049 0.000 1.175 165 S CA -0.748 57.517 58.200 0.108 0.000 0.982 165 S CB 0.542 63.816 63.200 0.124 0.000 1.093 165 S HN 0.435 nan 8.310 nan 0.000 0.472 166 W N 2.498 123.886 121.300 0.147 0.000 2.485 166 W HA 0.494 5.153 4.660 -0.001 0.000 0.364 166 W C 0.813 177.421 176.519 0.148 0.000 1.171 166 W CA -0.733 56.718 57.345 0.176 0.000 1.304 166 W CB 1.628 31.189 29.460 0.167 0.000 1.335 166 W HN 0.741 nan 8.180 nan 0.000 0.643 167 T N -1.971 112.829 114.554 0.408 0.000 2.870 167 T HA 0.300 4.650 4.350 -0.001 0.000 0.277 167 T C -0.362 174.475 174.700 0.228 0.000 1.000 167 T CA -0.778 61.463 62.100 0.235 0.000 0.982 167 T CB 1.521 70.461 68.868 0.120 0.000 1.249 167 T HN 0.115 nan 8.240 nan 0.000 0.589 168 D N 0.768 121.222 120.400 0.090 0.000 2.329 168 D HA 0.210 4.850 4.640 -0.001 0.000 0.246 168 D C 0.135 176.325 176.300 -0.185 0.000 1.111 168 D CA -0.261 53.747 54.000 0.013 0.000 0.941 168 D CB 0.764 41.565 40.800 0.003 0.000 1.169 168 D HN 0.605 nan 8.370 nan 0.000 0.441 169 Q N 0.502 120.084 119.800 -0.362 0.000 2.395 169 Q HA -0.009 4.330 4.340 -0.001 0.000 0.271 169 Q C -0.614 175.216 176.000 -0.283 0.000 1.026 169 Q CA -0.084 55.357 55.803 -0.603 0.000 0.900 169 Q CB 0.644 29.100 28.738 -0.469 0.000 1.266 169 Q HN 0.223 nan 8.270 nan 0.000 0.430 170 D N 1.056 121.307 120.400 -0.247 0.000 2.325 170 D HA 0.033 4.672 4.640 -0.001 0.000 0.251 170 D C -0.518 175.723 176.300 -0.098 0.000 1.196 170 D CA -0.042 53.878 54.000 -0.134 0.000 0.866 170 D CB 0.679 41.417 40.800 -0.104 0.000 1.101 170 D HN 0.460 nan 8.370 nan 0.000 0.476 171 S N 3.190 118.850 115.700 -0.068 0.000 4.069 171 S HA 0.280 4.750 4.470 -0.001 0.000 0.192 171 S C 0.141 174.722 174.600 -0.032 0.000 1.441 171 S CA -0.727 57.448 58.200 -0.042 0.000 0.994 171 S CB -0.268 62.916 63.200 -0.026 0.000 1.456 171 S HN 0.393 nan 8.310 nan 0.000 0.458 172 K N 1.001 121.378 120.400 -0.039 0.000 2.474 172 K HA 0.269 4.589 4.320 -0.001 0.000 0.313 172 K C -0.859 175.717 176.600 -0.040 0.000 1.204 172 K CA 0.484 56.753 56.287 -0.029 0.000 1.122 172 K CB 0.069 32.554 32.500 -0.025 0.000 1.407 172 K HN 0.333 nan 8.250 nan 0.000 0.450 173 D N 1.900 122.278 120.400 -0.037 0.000 3.856 173 D HA -0.173 4.466 4.640 -0.001 0.000 0.276 173 D C -1.006 175.253 176.300 -0.068 0.000 2.073 173 D CA 1.587 55.561 54.000 -0.043 0.000 1.163 173 D CB -1.056 39.725 40.800 -0.031 0.000 0.937 173 D HN 0.470 nan 8.370 nan 0.000 1.140 174 S N -0.829 114.822 115.700 -0.082 0.000 2.779 174 S HA 0.332 4.801 4.470 -0.001 0.000 0.235 174 S C -0.238 174.312 174.600 -0.084 0.000 0.764 174 S CA 0.358 58.486 58.200 -0.120 0.000 1.050 174 S CB -0.319 62.787 63.200 -0.157 0.000 1.485 174 S HN 0.795 nan 8.310 nan 0.000 0.485 175 T N -0.939 113.574 114.554 -0.068 0.000 2.867 175 T HA 0.777 5.127 4.350 -0.001 0.000 0.286 175 T C -0.293 174.249 174.700 -0.262 0.000 1.022 175 T CA -0.246 61.860 62.100 0.010 0.000 0.933 175 T CB 0.734 69.629 68.868 0.045 0.000 1.280 175 T HN 0.152 nan 8.240 nan 0.000 0.566 176 Y N -1.365 118.736 120.300 -0.333 0.000 2.790 176 Y HA 0.694 5.244 4.550 -0.001 0.000 0.323 176 Y C 0.066 175.657 175.900 -0.514 0.000 1.230 176 Y CA -0.955 56.861 58.100 -0.473 0.000 1.121 176 Y CB 2.302 40.329 38.460 -0.722 0.000 1.328 176 Y HN 0.793 nan 8.280 nan 0.000 0.514 177 S N 1.258 116.923 115.700 -0.059 0.000 2.548 177 S HA 0.593 5.063 4.470 -0.001 0.000 0.278 177 S C -1.504 173.235 174.600 0.232 0.000 1.150 177 S CA -0.780 57.506 58.200 0.144 0.000 0.907 177 S CB 1.678 64.928 63.200 0.084 0.000 1.108 177 S HN 0.586 nan 8.310 nan 0.000 0.459 178 M N 2.043 121.795 119.600 0.253 0.000 2.593 178 M HA 0.708 5.188 4.480 -0.001 0.000 0.290 178 M C -1.634 174.704 176.300 0.063 0.000 1.244 178 M CA -0.376 54.883 55.300 -0.069 0.000 0.857 178 M CB 2.224 34.512 32.600 -0.520 0.000 1.738 178 M HN 0.601 nan 8.290 nan 0.000 0.461 179 S N 1.520 117.228 115.700 0.015 0.000 2.647 179 S HA 0.545 5.015 4.470 -0.001 0.000 0.300 179 S C -1.496 173.115 174.600 0.019 0.000 1.129 179 S CA -0.446 57.862 58.200 0.179 0.000 1.029 179 S CB 1.609 65.026 63.200 0.363 0.000 1.007 179 S HN 0.690 nan 8.310 nan 0.000 0.484 180 S N 3.455 119.180 115.700 0.042 0.000 2.433 180 S HA 0.655 5.124 4.470 -0.001 0.000 0.310 180 S C -0.712 174.051 174.600 0.272 0.000 1.097 180 S CA -0.323 57.971 58.200 0.158 0.000 1.103 180 S CB 0.741 64.082 63.200 0.235 0.000 0.992 180 S HN 0.735 nan 8.310 nan 0.000 0.469 181 T N 5.552 120.185 114.554 0.131 0.000 2.791 181 T HA 0.401 4.751 4.350 -0.001 0.000 0.288 181 T C -0.817 173.748 174.700 -0.224 0.000 0.999 181 T CA -0.417 61.675 62.100 -0.013 0.000 0.952 181 T CB 0.937 69.780 68.868 -0.041 0.000 0.938 181 T HN 0.503 nan 8.240 nan 0.000 0.444 182 L N 4.307 125.199 121.223 -0.551 0.000 2.257 182 L HA 0.531 4.870 4.340 -0.001 0.000 0.290 182 L C -0.251 176.368 176.870 -0.418 0.000 1.044 182 L CA 0.181 54.555 54.840 -0.776 0.000 0.810 182 L CB 0.830 41.967 42.059 -1.536 0.000 1.193 182 L HN 0.559 nan 8.230 nan 0.000 0.425 183 T N 6.540 120.931 114.554 -0.272 0.000 2.821 183 T HA 0.571 4.920 4.350 -0.001 0.000 0.307 183 T C -0.434 174.192 174.700 -0.124 0.000 1.034 183 T CA -0.424 61.570 62.100 -0.177 0.000 0.953 183 T CB 0.559 69.352 68.868 -0.124 0.000 0.968 183 T HN 0.208 nan 8.240 nan 0.000 0.462 184 L N 2.814 123.979 121.223 -0.097 0.000 2.331 184 L HA 0.664 5.004 4.340 -0.001 0.000 0.268 184 L C 1.277 178.142 176.870 -0.008 0.000 1.015 184 L CA -0.930 53.899 54.840 -0.019 0.000 0.807 184 L CB 0.620 42.721 42.059 0.069 0.000 1.293 184 L HN 0.664 nan 8.230 nan 0.000 0.451 185 T N -2.924 111.648 114.554 0.031 0.000 2.824 185 T HA 0.249 4.598 4.350 -0.001 0.000 0.277 185 T C 1.051 175.793 174.700 0.069 0.000 0.975 185 T CA -0.509 61.608 62.100 0.029 0.000 0.966 185 T CB 1.052 69.941 68.868 0.035 0.000 1.054 185 T HN 0.585 nan 8.240 nan 0.000 0.533 186 K N 0.209 120.643 120.400 0.058 0.000 2.057 186 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 186 K C 1.491 178.180 176.600 0.148 0.000 1.049 186 K CA 1.871 58.218 56.287 0.100 0.000 0.931 186 K CB -0.384 32.153 32.500 0.063 0.000 0.714 186 K HN 0.617 nan 8.250 nan 0.000 0.440 187 D N 1.062 121.523 120.400 0.102 0.000 2.108 187 D HA -0.206 4.433 4.640 -0.001 0.000 0.190 187 D C 1.870 178.243 176.300 0.122 0.000 0.995 187 D CA 1.158 55.212 54.000 0.090 0.000 0.834 187 D CB -0.451 40.386 40.800 0.062 0.000 0.967 187 D HN 0.227 nan 8.370 nan 0.000 0.446 188 E N -0.190 120.103 120.200 0.154 0.000 2.118 188 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 188 E C 2.103 178.916 176.600 0.354 0.000 0.992 188 E CA 0.574 57.112 56.400 0.231 0.000 0.804 188 E CB -0.409 29.414 29.700 0.205 0.000 0.741 188 E HN 0.461 nan 8.360 nan 0.000 0.458 189 Y N 2.033 122.451 120.300 0.196 0.000 2.163 189 Y HA -0.131 4.418 4.550 -0.001 0.000 0.288 189 Y C 1.853 177.898 175.900 0.241 0.000 1.136 189 Y CA 1.452 59.701 58.100 0.249 0.000 1.147 189 Y CB 0.076 38.591 38.460 0.092 0.000 0.987 189 Y HN -0.066 nan 8.280 nan 0.000 0.509 190 E N 0.423 120.689 120.200 0.110 0.000 2.515 190 E HA -0.117 4.233 4.350 -0.001 0.000 0.201 190 E C 1.686 178.250 176.600 -0.060 0.000 1.071 190 E CA 0.668 57.064 56.400 -0.006 0.000 0.880 190 E CB -0.097 29.644 29.700 0.067 0.000 0.828 190 E HN 0.629 nan 8.360 nan 0.000 0.540 191 R N -0.486 119.967 120.500 -0.079 0.000 2.279 191 R HA 0.132 4.472 4.340 -0.001 0.000 0.195 191 R C 0.726 176.766 176.300 -0.433 0.000 0.905 191 R CA 0.220 56.168 56.100 -0.254 0.000 1.044 191 R CB 0.552 30.648 30.300 -0.340 0.000 1.056 191 R HN 0.180 nan 8.270 nan 0.000 0.535 192 H N 0.028 119.041 119.070 -0.095 0.000 2.670 192 H HA 0.179 4.735 4.556 -0.001 0.000 0.361 192 H C 0.257 175.459 175.328 -0.209 0.000 1.169 192 H CA -0.549 55.384 56.048 -0.191 0.000 1.198 192 H CB 1.777 31.357 29.762 -0.303 0.000 1.700 192 H HN 0.046 nan 8.280 nan 0.000 0.542 193 N N -0.338 118.280 118.700 -0.136 0.000 2.297 193 N HA -0.079 4.660 4.740 -0.001 0.000 0.208 193 N C -0.078 175.343 175.510 -0.148 0.000 1.176 193 N CA -0.095 52.898 53.050 -0.096 0.000 0.882 193 N CB 0.406 38.854 38.487 -0.065 0.000 1.134 193 N HN 0.349 nan 8.380 nan 0.000 0.489 194 S N -0.049 115.467 115.700 -0.307 0.000 2.437 194 S HA 0.567 5.037 4.470 -0.001 0.000 0.305 194 S C -1.384 172.902 174.600 -0.524 0.000 1.109 194 S CA -0.634 57.384 58.200 -0.303 0.000 1.099 194 S CB 0.513 63.593 63.200 -0.200 0.000 1.004 194 S HN 0.163 nan 8.310 nan 0.000 0.475 195 Y N 1.580 121.616 120.300 -0.440 0.000 2.350 195 Y HA 0.583 5.133 4.550 -0.001 0.000 0.338 195 Y C 0.706 176.482 175.900 -0.207 0.000 0.961 195 Y CA -0.578 57.331 58.100 -0.319 0.000 1.100 195 Y CB 2.394 40.585 38.460 -0.448 0.000 1.179 195 Y HN 0.912 nan 8.280 nan 0.000 0.454 196 T N -1.068 113.526 114.554 0.067 0.000 2.924 196 T HA 0.580 4.930 4.350 -0.001 0.000 0.291 196 T C -1.173 173.455 174.700 -0.119 0.000 1.045 196 T CA -0.856 61.235 62.100 -0.015 0.000 1.015 196 T CB 1.665 70.498 68.868 -0.058 0.000 1.103 196 T HN 0.735 nan 8.240 nan 0.000 0.496 197 c N 2.595 121.037 118.600 -0.263 0.000 2.407 197 c HA 0.574 5.143 4.570 -0.001 0.000 0.328 197 c C -0.343 173.553 174.090 -0.322 0.000 1.137 197 c CA -0.319 55.692 56.329 -0.531 0.000 1.390 197 c CB -0.791 41.347 42.510 -0.620 0.000 1.989 197 c HN 0.990 nan 8.230 nan 0.000 0.432 198 E N 2.822 122.850 120.200 -0.287 0.000 2.212 198 E HA 0.707 5.056 4.350 -0.001 0.000 0.270 198 E C -0.550 175.938 176.600 -0.187 0.000 0.956 198 E CA -0.467 55.823 56.400 -0.182 0.000 0.825 198 E CB 1.972 31.598 29.700 -0.124 0.000 1.167 198 E HN 0.768 nan 8.360 nan 0.000 0.400 199 A N 1.765 124.504 122.820 -0.134 0.000 2.375 199 A HA 0.371 4.691 4.320 -0.001 0.000 0.291 199 A C -0.634 176.912 177.584 -0.063 0.000 1.160 199 A CA -0.796 51.167 52.037 -0.123 0.000 0.747 199 A CB 0.846 19.761 19.000 -0.142 0.000 1.170 199 A HN 0.484 nan 8.150 nan 0.000 0.458 200 T N 1.838 116.361 114.554 -0.052 0.000 2.729 200 T HA 0.218 4.567 4.350 -0.001 0.000 0.296 200 T C -0.039 174.670 174.700 0.015 0.000 0.928 200 T CA 0.193 62.287 62.100 -0.010 0.000 1.045 200 T CB 0.069 68.927 68.868 -0.017 0.000 0.902 200 T HN 0.585 nan 8.240 nan 0.000 0.500 201 H N 3.979 123.018 119.070 -0.052 0.000 3.330 201 H HA 0.159 4.714 4.556 -0.001 0.000 0.260 201 H C 1.076 176.392 175.328 -0.021 0.000 1.439 201 H CA 0.488 56.514 56.048 -0.038 0.000 1.540 201 H CB -0.560 29.195 29.762 -0.013 0.000 1.698 201 H HN 0.836 nan 8.280 nan 0.000 0.516 202 K N -0.034 120.296 120.400 -0.117 0.000 9.671 202 K HA -0.246 4.074 4.320 -0.001 0.000 0.509 202 K C 0.463 177.044 176.600 -0.031 0.000 0.371 202 K CA 1.926 58.160 56.287 -0.089 0.000 1.956 202 K CB -1.290 31.158 32.500 -0.087 0.000 0.711 202 K HN 0.634 nan 8.250 nan 0.000 1.081 203 T N -1.170 113.384 114.554 -0.000 0.000 2.742 203 T HA 0.634 4.983 4.350 -0.001 0.000 0.282 203 T C -0.139 174.570 174.700 0.015 0.000 1.025 203 T CA 0.510 62.612 62.100 0.005 0.000 1.020 203 T CB 2.232 71.103 68.868 0.005 0.000 1.317 203 T HN 1.269 nan 8.240 nan 0.000 0.538 204 S N -0.247 115.458 115.700 0.009 0.000 3.953 204 S HA -0.056 4.414 4.470 -0.001 0.000 0.640 204 S C -0.020 174.581 174.600 0.001 0.000 1.705 204 S CA -0.139 58.065 58.200 0.007 0.000 1.870 204 S CB -2.622 60.586 63.200 0.013 0.000 0.327 204 S HN 2.334 nan 8.310 nan 0.000 1.793 205 T N 0.579 115.132 114.554 -0.001 0.000 2.738 205 T HA 0.567 4.916 4.350 -0.001 0.000 0.294 205 T C 0.524 175.217 174.700 -0.012 0.000 0.914 205 T CA -0.023 62.072 62.100 -0.008 0.000 1.052 205 T CB -0.067 68.796 68.868 -0.009 0.000 0.897 205 T HN 1.737 nan 8.240 nan 0.000 0.522 206 S N 5.644 121.334 115.700 -0.018 0.000 3.448 206 S HA 0.046 4.516 4.470 -0.001 0.000 0.408 206 S C -2.068 172.510 174.600 -0.036 0.000 1.128 206 S CA -0.752 57.431 58.200 -0.028 0.000 1.339 206 S CB -0.899 62.276 63.200 -0.042 0.000 0.915 206 S HN 0.595 nan 8.310 nan 0.000 0.546 207 P HA 0.521 nan 4.420 nan 0.000 0.344 207 P C 0.142 177.412 177.300 -0.049 0.000 1.282 207 P CA -1.301 61.777 63.100 -0.037 0.000 0.769 207 P CB 0.194 31.876 31.700 -0.030 0.000 1.561 208 I N -2.937 117.604 120.570 -0.048 0.000 7.316 208 I HA -0.148 4.022 4.170 -0.001 0.000 0.126 208 I C -0.948 175.124 176.117 -0.074 0.000 1.806 208 I CA 0.237 61.504 61.300 -0.055 0.000 2.125 208 I CB -1.835 36.133 38.000 -0.054 0.000 3.572 208 I HN -0.063 nan 8.210 nan 0.000 0.196 209 V N 4.738 124.611 119.914 -0.068 0.000 2.513 209 V HA 0.586 4.705 4.120 -0.001 0.000 0.299 209 V C 0.414 176.466 176.094 -0.070 0.000 1.035 209 V CA -0.677 61.573 62.300 -0.082 0.000 0.889 209 V CB 2.284 34.065 31.823 -0.070 0.000 0.988 209 V HN 0.266 nan 8.190 nan 0.000 0.440 210 K N 2.499 122.849 120.400 -0.085 0.000 2.375 210 K HA 0.847 5.166 4.320 -0.001 0.000 0.249 210 K C -0.897 175.685 176.600 -0.030 0.000 0.942 210 K CA -0.411 55.842 56.287 -0.057 0.000 0.806 210 K CB 2.498 34.953 32.500 -0.076 0.000 1.227 210 K HN 0.958 nan 8.250 nan 0.000 0.430 211 S N 0.710 116.426 115.700 0.027 0.000 2.587 211 S HA 0.709 5.178 4.470 -0.001 0.000 0.269 211 S C -1.048 173.659 174.600 0.177 0.000 1.154 211 S CA -1.077 57.169 58.200 0.076 0.000 0.824 211 S CB 0.940 64.131 63.200 -0.015 0.000 1.118 211 S HN 0.532 nan 8.310 nan 0.000 0.462 212 F N -0.693 119.301 119.950 0.073 0.000 2.650 212 F HA 0.761 5.288 4.527 -0.001 0.000 0.320 212 F C -0.886 174.989 175.800 0.125 0.000 1.091 212 F CA -0.994 57.052 58.000 0.075 0.000 0.962 212 F CB 1.302 40.343 39.000 0.068 0.000 1.363 212 F HN 0.629 nan 8.300 nan 0.000 0.482 213 N N 1.868 120.695 118.700 0.212 0.000 2.399 213 N HA 0.278 5.018 4.740 -0.001 0.000 0.280 213 N C -0.858 174.793 175.510 0.235 0.000 1.008 213 N CA -0.560 52.547 53.050 0.095 0.000 0.894 213 N CB 2.358 40.881 38.487 0.060 0.000 1.273 213 N HN 0.868 nan 8.380 nan 0.000 0.486 221 E N 1.772 122.018 120.200 0.076 0.000 1.842 221 E HA 0.243 4.593 4.350 -0.001 0.000 0.278 221 E C -0.977 175.683 176.600 0.099 0.000 1.171 221 E CA -0.124 56.318 56.400 0.071 0.000 1.127 221 E CB 0.384 30.117 29.700 0.056 0.000 1.100 221 E HN 0.241 nan 8.360 nan 0.000 0.456 222 C N 0.000 119.357 119.300 0.095 0.000 2.653 222 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 222 C CA 0.000 59.077 59.018 0.098 0.000 1.963 222 C CB 0.000 27.827 27.740 0.146 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568