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 3duh_1_B DATA FIRST_RESID -1 DATA SEQUENCE LEIWELKKDV YVVELDWYPD APGEMVVLTc DTPEEDGITW TLDQSSEVLG DATA SEQUENCE SGKTLTIQVK EFGDAGQYTc HKGGEVLSHS LLLLHKKEDG IWSTDILKDQ DATA SEQUENCE KEPKNKTFLR cEAKNYSGRF TcWWLTTIST DLTFSVKSSR GSSDPQGVTc DATA SEQUENCE GAATLSAEXX XXXNKEYEYS VEcQEDSACP AAEESLPIEV MVDAVHKLKY DATA SEQUENCE ENYTSSFFIR DIIKPDPPKN LQLKPLXXXX QVEVSWEYPD TWSTPHSYFS DATA SEQUENCE LTFCVQVQGK XXXXKKDRVF TDKTSATVIc RKNASISVRA QDRYYSSSWS DATA SEQUENCE EWASVPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.962 176.870 0.153 0.000 1.165 -1 L CA 0.000 54.934 54.840 0.156 0.000 0.813 -1 L CB 0.000 42.125 42.059 0.110 0.000 0.961 0 E N 3.233 123.559 120.200 0.211 0.000 2.454 0 E HA 0.700 5.057 4.350 0.012 0.000 0.279 0 E C -1.429 175.297 176.600 0.209 0.000 1.029 0 E CA -0.989 55.528 56.400 0.195 0.000 0.831 0 E CB 3.025 32.849 29.700 0.206 0.000 1.405 0 E HN 0.406 nan 8.360 nan 0.000 0.463 1 I N 1.492 122.157 120.570 0.159 0.000 2.418 1 I HA 0.462 4.639 4.170 0.012 0.000 0.287 1 I C -0.633 175.586 176.117 0.170 0.000 1.008 1 I CA -0.764 60.578 61.300 0.069 0.000 1.104 1 I CB 0.950 38.943 38.000 -0.012 0.000 1.264 1 I HN 0.455 nan 8.210 nan 0.000 0.438 2 W N 4.386 125.706 121.300 0.033 0.000 2.962 2 W HA 0.552 5.220 4.660 0.014 0.000 0.341 2 W C -0.945 175.628 176.519 0.090 0.000 1.155 2 W CA -0.965 56.405 57.345 0.041 0.000 1.165 2 W CB 1.056 30.513 29.460 -0.006 0.000 1.435 2 W HN 0.519 nan 8.180 nan 0.000 0.546 3 E N 1.944 122.371 120.200 0.377 0.000 2.129 3 E HA 0.112 4.469 4.350 0.012 0.000 0.283 3 E C 0.483 177.178 176.600 0.158 0.000 1.080 3 E CA -0.336 56.195 56.400 0.219 0.000 0.867 3 E CB 1.125 30.983 29.700 0.262 0.000 1.056 3 E HN 0.504 nan 8.360 nan 0.000 0.404 4 L N 5.725 126.854 121.223 -0.156 0.000 2.109 4 L HA 0.015 4.362 4.340 0.012 0.000 0.207 4 L C 0.200 177.065 176.870 -0.009 0.000 1.086 4 L CA 1.690 56.486 54.840 -0.072 0.000 0.760 4 L CB -0.210 41.638 42.059 -0.352 0.000 0.910 4 L HN 0.648 nan 8.230 nan 0.000 0.437 5 K N -2.050 118.286 120.400 -0.107 0.000 2.755 5 K HA 0.166 4.493 4.320 0.012 0.000 0.294 5 K C -0.979 175.535 176.600 -0.143 0.000 1.060 5 K CA -0.963 55.279 56.287 -0.075 0.000 0.845 5 K CB 0.406 32.873 32.500 -0.056 0.000 1.539 5 K HN -0.181 nan 8.250 nan 0.000 0.379 6 K N 1.192 121.541 120.400 -0.085 0.000 2.440 6 K HA -0.108 4.219 4.320 0.012 0.000 0.275 6 K C -0.791 175.719 176.600 -0.150 0.000 1.082 6 K CA 1.372 57.613 56.287 -0.077 0.000 1.135 6 K CB -0.415 32.069 32.500 -0.025 0.000 0.864 6 K HN 0.650 nan 8.250 nan 0.000 0.479 7 D N 1.095 121.367 120.400 -0.213 0.000 3.077 7 D HA -0.146 4.501 4.640 0.012 0.000 0.212 7 D C -0.932 175.048 176.300 -0.534 0.000 1.125 7 D CA 0.992 54.852 54.000 -0.233 0.000 0.970 7 D CB -1.187 39.608 40.800 -0.007 0.000 1.110 7 D HN 0.240 nan 8.370 nan 0.000 0.419 8 V N 0.978 120.405 119.914 -0.811 0.000 2.444 8 V HA 0.510 4.637 4.120 0.012 0.000 0.294 8 V C -0.467 175.069 176.094 -0.929 0.000 1.022 8 V CA -0.743 61.149 62.300 -0.681 0.000 0.850 8 V CB 1.486 33.096 31.823 -0.354 0.000 0.992 8 V HN -0.010 nan 8.190 nan 0.000 0.426 9 Y N 2.757 122.944 120.300 -0.189 0.000 2.391 9 Y HA 0.626 5.183 4.550 0.010 0.000 0.341 9 Y C -0.117 175.519 175.900 -0.440 0.000 0.965 9 Y CA -1.150 56.775 58.100 -0.291 0.000 1.067 9 Y CB 2.020 40.382 38.460 -0.164 0.000 1.199 9 Y HN 0.328 nan 8.280 nan 0.000 0.450 10 V N 4.526 124.037 119.914 -0.671 0.000 2.364 10 V HA 0.274 4.401 4.120 0.012 0.000 0.272 10 V C -0.292 175.509 176.094 -0.487 0.000 1.036 10 V CA -0.778 61.016 62.300 -0.843 0.000 0.880 10 V CB 1.119 31.889 31.823 -1.754 0.000 0.991 10 V HN 0.584 nan 8.190 nan 0.000 0.460 11 V N 5.819 125.618 119.914 -0.192 0.000 2.368 11 V HA 0.240 4.367 4.120 0.012 0.000 0.266 11 V C 0.476 176.613 176.094 0.072 0.000 1.045 11 V CA -0.540 61.734 62.300 -0.044 0.000 0.899 11 V CB 1.050 32.865 31.823 -0.014 0.000 1.006 11 V HN 0.871 nan 8.190 nan 0.000 0.470 12 E N 5.305 125.600 120.200 0.159 0.000 2.316 12 E HA 0.386 4.743 4.350 0.012 0.000 0.275 12 E C -0.804 175.940 176.600 0.240 0.000 1.029 12 E CA -0.170 56.425 56.400 0.327 0.000 0.871 12 E CB 1.151 31.132 29.700 0.468 0.000 1.022 12 E HN 0.491 nan 8.360 nan 0.000 0.418 13 L N 3.386 124.757 121.223 0.245 0.000 2.372 13 L HA 0.182 4.529 4.340 0.012 0.000 0.273 13 L C -0.472 176.478 176.870 0.133 0.000 0.989 13 L CA -0.827 54.104 54.840 0.151 0.000 0.841 13 L CB 1.529 43.651 42.059 0.105 0.000 1.225 13 L HN 0.485 nan 8.230 nan 0.000 0.414 14 D N 3.497 123.958 120.400 0.100 0.000 2.455 14 D HA -0.012 4.635 4.640 0.012 0.000 0.234 14 D C -0.564 175.873 176.300 0.228 0.000 1.224 14 D CA -0.067 53.987 54.000 0.089 0.000 0.999 14 D CB 0.162 40.996 40.800 0.057 0.000 1.072 14 D HN 0.261 nan 8.370 nan 0.000 0.514 15 W N 6.379 127.709 121.300 0.050 0.000 2.358 15 W HA 0.295 4.960 4.660 0.010 0.000 0.307 15 W C -1.036 175.589 176.519 0.177 0.000 1.203 15 W CA -0.596 56.778 57.345 0.048 0.000 1.279 15 W CB 0.126 29.576 29.460 -0.017 0.000 1.264 15 W HN 0.233 nan 8.180 nan 0.000 0.474 16 Y N 5.673 125.537 120.300 -0.727 0.000 2.562 16 Y HA 0.581 5.139 4.550 0.013 0.000 0.343 16 Y C -1.852 173.198 175.900 -1.416 0.000 1.025 16 Y CA -3.780 53.810 58.100 -0.850 0.000 1.082 16 Y CB 0.337 38.559 38.460 -0.397 0.000 1.264 16 Y HN 0.218 nan 8.280 nan 0.000 0.478 17 P HA -0.127 nan 4.420 nan 0.000 0.216 17 P C -0.295 176.696 177.300 -0.515 0.000 1.153 17 P CA 1.323 63.928 63.100 -0.825 0.000 0.844 17 P CB 0.366 31.902 31.700 -0.274 0.000 0.787 18 D N 0.953 121.130 120.400 -0.372 0.000 2.470 18 D HA 0.361 5.008 4.640 0.012 0.000 0.226 18 D C -0.212 175.726 176.300 -0.604 0.000 1.196 18 D CA 0.392 54.213 54.000 -0.299 0.000 0.979 18 D CB 0.202 40.944 40.800 -0.096 0.000 1.059 18 D HN 0.113 nan 8.370 nan 0.000 0.515 19 A N 3.854 126.270 122.820 -0.674 0.000 2.429 19 A HA 0.511 4.838 4.320 0.012 0.000 0.289 19 A C -2.531 174.790 177.584 -0.439 0.000 1.043 19 A CA -1.144 50.368 52.037 -0.875 0.000 0.722 19 A CB 1.664 19.854 19.000 -1.350 0.000 1.243 19 A HN 0.185 nan 8.150 nan 0.000 0.415 20 P HA 0.411 nan 4.420 nan 0.000 0.274 20 P C 0.671 177.877 177.300 -0.156 0.000 1.237 20 P CA 0.136 63.135 63.100 -0.168 0.000 0.793 20 P CB 0.889 32.526 31.700 -0.106 0.000 0.977 21 G N 1.076 109.817 108.800 -0.100 0.000 2.570 21 G HA2 0.199 4.166 3.960 0.012 0.000 0.276 21 G HA3 0.199 4.166 3.960 0.012 0.000 0.276 21 G C -0.396 174.472 174.900 -0.054 0.000 1.346 21 G CA -0.285 44.771 45.100 -0.072 0.000 1.034 21 G HN 0.456 nan 8.290 nan 0.000 0.512 22 E N 0.019 120.196 120.200 -0.038 0.000 2.179 22 E HA 0.291 4.648 4.350 0.012 0.000 0.275 22 E C 0.111 176.681 176.600 -0.050 0.000 0.945 22 E CA -0.755 55.627 56.400 -0.031 0.000 0.792 22 E CB 1.606 31.300 29.700 -0.011 0.000 1.125 22 E HN 0.135 nan 8.360 nan 0.000 0.397 23 M N 1.724 121.290 119.600 -0.056 0.000 2.228 23 M HA 0.208 4.695 4.480 0.012 0.000 0.351 23 M C -0.153 176.091 176.300 -0.093 0.000 1.233 23 M CA -0.497 54.755 55.300 -0.079 0.000 1.129 23 M CB 0.263 32.817 32.600 -0.076 0.000 1.604 23 M HN 0.097 nan 8.290 nan 0.000 0.457 24 V N 3.962 123.795 119.914 -0.135 0.000 2.531 24 V HA 0.450 4.577 4.120 0.012 0.000 0.301 24 V C -0.294 175.670 176.094 -0.217 0.000 1.034 24 V CA -0.940 61.263 62.300 -0.163 0.000 0.865 24 V CB 2.164 33.880 31.823 -0.178 0.000 0.995 24 V HN 0.616 nan 8.190 nan 0.000 0.424 25 V N 6.469 126.266 119.914 -0.195 0.000 2.383 25 V HA 0.458 4.585 4.120 0.012 0.000 0.275 25 V C -0.085 175.860 176.094 -0.248 0.000 1.036 25 V CA -0.311 61.858 62.300 -0.218 0.000 0.889 25 V CB 1.264 32.995 31.823 -0.152 0.000 0.985 25 V HN 0.613 nan 8.190 nan 0.000 0.459 26 L N 4.388 125.408 121.223 -0.338 0.000 2.329 26 L HA 0.644 4.991 4.340 0.012 0.000 0.279 26 L C 0.080 176.860 176.870 -0.151 0.000 1.014 26 L CA -0.280 54.384 54.840 -0.293 0.000 0.814 26 L CB 2.196 43.994 42.059 -0.434 0.000 1.257 26 L HN 0.545 nan 8.230 nan 0.000 0.424 27 T N 0.729 115.311 114.554 0.046 0.000 2.807 27 T HA 0.182 4.539 4.350 0.012 0.000 0.279 27 T C -0.463 174.427 174.700 0.316 0.000 0.993 27 T CA -0.362 61.845 62.100 0.178 0.000 0.970 27 T CB 1.597 70.501 68.868 0.059 0.000 0.950 27 T HN 0.602 nan 8.240 nan 0.000 0.441 28 c N 3.119 121.942 118.600 0.370 0.000 2.637 28 c HA 0.175 4.752 4.570 0.012 0.000 0.418 28 c C 0.955 175.063 174.090 0.030 0.000 1.319 28 c CA -0.249 56.133 56.329 0.087 0.000 1.949 28 c CB -0.679 41.766 42.510 -0.109 0.000 2.639 28 c HN 0.889 nan 8.230 nan 0.000 0.594 29 D N 3.509 123.900 120.400 -0.014 0.000 2.608 29 D HA 0.241 4.888 4.640 0.012 0.000 0.224 29 D C -0.021 176.257 176.300 -0.036 0.000 1.123 29 D CA 0.654 54.650 54.000 -0.006 0.000 1.030 29 D CB -0.052 40.755 40.800 0.011 0.000 1.093 29 D HN 0.706 nan 8.370 nan 0.000 0.497 30 T N 1.285 115.822 114.554 -0.028 0.000 2.932 30 T HA 0.361 4.718 4.350 0.012 0.000 0.318 30 T C -2.100 172.590 174.700 -0.016 0.000 1.265 30 T CA -1.309 60.769 62.100 -0.037 0.000 1.036 30 T CB 1.786 70.614 68.868 -0.067 0.000 1.209 30 T HN -0.037 nan 8.240 nan 0.000 0.484 31 P HA 0.117 nan 4.420 nan 0.000 0.229 31 P C 0.266 177.562 177.300 -0.006 0.000 1.160 31 P CA 0.436 63.532 63.100 -0.007 0.000 0.777 31 P CB 0.439 32.134 31.700 -0.007 0.000 0.814 32 E N -0.044 120.148 120.200 -0.013 0.000 2.371 32 E HA 0.112 4.469 4.350 0.012 0.000 0.257 32 E C 0.973 177.573 176.600 0.001 0.000 1.134 32 E CA -0.019 56.375 56.400 -0.009 0.000 0.919 32 E CB 0.702 30.392 29.700 -0.018 0.000 1.025 32 E HN 0.071 nan 8.360 nan 0.000 0.438 33 E N 0.105 120.309 120.200 0.007 0.000 2.536 33 E HA 0.056 4.413 4.350 0.012 0.000 0.220 33 E C -0.748 175.865 176.600 0.022 0.000 0.876 33 E CA 0.048 56.460 56.400 0.020 0.000 1.190 33 E CB 0.768 30.481 29.700 0.021 0.000 1.191 33 E HN 0.389 nan 8.360 nan 0.000 0.557 34 D N 0.128 120.535 120.400 0.011 0.000 2.168 34 D HA 0.347 4.994 4.640 0.012 0.000 0.246 34 D C 0.738 177.042 176.300 0.006 0.000 1.050 34 D CA 0.238 54.246 54.000 0.012 0.000 0.857 34 D CB 1.635 42.440 40.800 0.008 0.000 1.169 34 D HN 0.217 nan 8.370 nan 0.000 0.453 35 G N 1.515 110.322 108.800 0.011 0.000 2.131 35 G HA2 -0.226 3.741 3.960 0.012 0.000 0.223 35 G HA3 -0.226 3.741 3.960 0.012 0.000 0.223 35 G C 0.092 174.992 174.900 0.000 0.000 0.990 35 G CA -0.371 44.732 45.100 0.005 0.000 0.671 35 G HN 0.471 nan 8.290 nan 0.000 0.521 36 I N 1.974 122.547 120.570 0.006 0.000 2.359 36 I HA 0.583 4.760 4.170 0.012 0.000 0.294 36 I C 0.731 176.861 176.117 0.022 0.000 0.987 36 I CA -0.203 61.081 61.300 -0.026 0.000 1.225 36 I CB 1.823 39.786 38.000 -0.061 0.000 1.366 36 I HN 0.250 nan 8.210 nan 0.000 0.466 37 T N 0.527 115.077 114.554 -0.006 0.000 2.907 37 T HA 0.601 4.958 4.350 0.012 0.000 0.292 37 T C -1.269 173.465 174.700 0.056 0.000 1.043 37 T CA -0.807 61.347 62.100 0.091 0.000 1.003 37 T CB 1.348 70.253 68.868 0.063 0.000 1.084 37 T HN 0.382 nan 8.240 nan 0.000 0.483 38 W N 1.390 122.775 121.300 0.142 0.000 2.632 38 W HA 0.626 5.285 4.660 -0.002 0.000 0.328 38 W C 0.198 176.823 176.519 0.177 0.000 1.044 38 W CA -0.394 57.061 57.345 0.183 0.000 1.225 38 W CB 2.158 31.710 29.460 0.153 0.000 1.396 38 W HN 1.074 nan 8.180 nan 0.000 0.499 39 T N 0.028 114.844 114.554 0.437 0.000 2.906 39 T HA 0.720 5.077 4.350 0.012 0.000 0.295 39 T C -1.251 173.571 174.700 0.204 0.000 1.075 39 T CA -0.875 61.389 62.100 0.274 0.000 1.005 39 T CB 1.773 70.768 68.868 0.213 0.000 1.136 39 T HN 0.277 nan 8.240 nan 0.000 0.498 40 L N 1.428 122.671 121.223 0.033 0.000 2.448 40 L HA 0.509 4.856 4.340 0.012 0.000 0.258 40 L C -0.563 176.267 176.870 -0.067 0.000 1.104 40 L CA -0.239 54.492 54.840 -0.181 0.000 0.800 40 L CB 0.371 42.252 42.059 -0.297 0.000 1.241 40 L HN 0.938 nan 8.230 nan 0.000 0.472 41 D N 1.854 122.188 120.400 -0.110 0.000 2.520 41 D HA 0.064 4.711 4.640 0.012 0.000 0.243 41 D C -0.374 175.917 176.300 -0.015 0.000 1.160 41 D CA 0.292 54.269 54.000 -0.040 0.000 0.877 41 D CB -0.133 40.628 40.800 -0.065 0.000 1.150 41 D HN 0.415 nan 8.370 nan 0.000 0.494 42 Q N -0.746 119.066 119.800 0.019 0.000 2.470 42 Q HA -0.207 4.140 4.340 0.012 0.000 0.294 42 Q C -0.750 175.256 176.000 0.009 0.000 1.356 42 Q CA 0.978 56.790 55.803 0.014 0.000 0.805 42 Q CB -2.301 26.433 28.738 -0.007 0.000 1.157 42 Q HN 0.647 nan 8.270 nan 0.000 0.431 43 S N -0.929 114.784 115.700 0.020 0.000 2.556 43 S HA 0.603 5.080 4.470 0.012 0.000 0.271 43 S C 0.447 175.049 174.600 0.003 0.000 1.135 43 S CA 0.181 58.386 58.200 0.008 0.000 0.858 43 S CB 1.806 65.009 63.200 0.005 0.000 1.114 43 S HN 0.324 nan 8.310 nan 0.000 0.468 44 S N 1.528 117.218 115.700 -0.017 0.000 2.559 44 S HA 0.281 4.758 4.470 0.012 0.000 0.226 44 S C 0.219 174.797 174.600 -0.036 0.000 1.000 44 S CA -0.331 57.839 58.200 -0.051 0.000 0.948 44 S CB -0.172 62.995 63.200 -0.055 0.000 0.870 44 S HN 0.745 nan 8.310 nan 0.000 0.497 45 E N 1.997 122.194 120.200 -0.004 0.000 2.257 45 E HA 0.268 4.625 4.350 0.012 0.000 0.278 45 E C -0.920 175.704 176.600 0.041 0.000 1.049 45 E CA -0.413 55.995 56.400 0.014 0.000 0.876 45 E CB 0.827 30.539 29.700 0.020 0.000 1.035 45 E HN 0.171 nan 8.360 nan 0.000 0.419 46 V N 7.348 127.287 119.914 0.042 0.000 2.439 46 V HA -0.013 4.114 4.120 0.012 0.000 0.271 46 V C 1.164 177.323 176.094 0.108 0.000 1.040 46 V CA 0.214 62.563 62.300 0.081 0.000 1.002 46 V CB 0.751 32.611 31.823 0.061 0.000 1.000 46 V HN 0.794 nan 8.190 nan 0.000 0.477 47 L N 4.373 125.697 121.223 0.168 0.000 2.446 47 L HA 0.463 4.810 4.340 0.012 0.000 0.219 47 L C 1.061 178.013 176.870 0.136 0.000 1.116 47 L CA 0.740 55.673 54.840 0.155 0.000 0.844 47 L CB -0.039 42.147 42.059 0.211 0.000 0.970 47 L HN 0.825 nan 8.230 nan 0.000 0.457 48 G N -1.668 107.252 108.800 0.199 0.000 2.387 48 G HA2 0.394 4.361 3.960 0.012 0.000 0.294 48 G HA3 0.394 4.361 3.960 0.012 0.000 0.294 48 G C -1.546 173.529 174.900 0.292 0.000 1.509 48 G CA -0.438 44.770 45.100 0.179 0.000 0.806 48 G HN -0.195 nan 8.290 nan 0.000 0.546 49 S N -1.293 114.539 115.700 0.219 0.000 2.689 49 S HA 0.955 5.432 4.470 0.012 0.000 0.306 49 S C 0.545 175.290 174.600 0.240 0.000 1.104 49 S CA 0.561 58.888 58.200 0.211 0.000 0.973 49 S CB 1.389 64.657 63.200 0.114 0.000 1.121 49 S HN 2.517 nan 8.310 nan 0.000 0.523 50 G N 1.085 110.006 108.800 0.201 0.000 2.814 50 G HA2 -0.192 3.774 3.960 0.012 0.000 0.677 50 G HA3 -0.192 3.774 3.960 0.012 0.000 0.677 50 G C 0.231 175.323 174.900 0.319 0.000 1.429 50 G CA 0.107 45.318 45.100 0.185 0.000 0.868 50 G HN 0.679 nan 8.290 nan 0.000 0.553 51 K N -0.583 119.953 120.400 0.227 0.000 2.211 51 K HA 0.050 4.377 4.320 0.012 0.000 0.203 51 K C 1.458 178.305 176.600 0.412 0.000 1.050 51 K CA 1.788 58.229 56.287 0.257 0.000 0.945 51 K CB -0.229 32.347 32.500 0.128 0.000 0.732 51 K HN 0.929 nan 8.250 nan 0.000 0.451 52 T N -0.736 113.973 114.554 0.259 0.000 2.856 52 T HA 0.510 4.867 4.350 0.012 0.000 0.283 52 T C -0.858 173.684 174.700 -0.264 0.000 1.008 52 T CA -1.079 61.045 62.100 0.040 0.000 0.997 52 T CB 2.005 70.850 68.868 -0.038 0.000 0.992 52 T HN -0.005 nan 8.240 nan 0.000 0.454 53 L N 2.029 122.783 121.223 -0.781 0.000 2.381 53 L HA 0.649 4.995 4.340 0.012 0.000 0.274 53 L C -0.566 175.934 176.870 -0.617 0.000 0.988 53 L CA -0.186 54.094 54.840 -0.935 0.000 0.824 53 L CB 2.193 43.185 42.059 -1.777 0.000 1.263 53 L HN 0.889 nan 8.230 nan 0.000 0.410 54 T N 6.874 121.194 114.554 -0.389 0.000 2.770 54 T HA 0.607 4.964 4.350 0.012 0.000 0.297 54 T C -0.175 174.371 174.700 -0.257 0.000 0.997 54 T CA -0.116 61.813 62.100 -0.286 0.000 0.949 54 T CB 0.169 68.925 68.868 -0.185 0.000 0.941 54 T HN 0.578 nan 8.240 nan 0.000 0.457 55 I N 0.743 121.145 120.570 -0.280 0.000 2.603 55 I HA 0.622 4.799 4.170 0.012 0.000 0.300 55 I C -0.397 175.628 176.117 -0.153 0.000 1.017 55 I CA -1.138 60.027 61.300 -0.226 0.000 1.098 55 I CB 1.957 39.752 38.000 -0.341 0.000 1.279 55 I HN 0.390 nan 8.210 nan 0.000 0.437 56 Q N 4.391 124.135 119.800 -0.094 0.000 2.278 56 Q HA 0.571 4.918 4.340 0.012 0.000 0.257 56 Q C -1.751 174.222 176.000 -0.044 0.000 0.928 56 Q CA -0.696 55.068 55.803 -0.066 0.000 0.932 56 Q CB 1.920 30.628 28.738 -0.050 0.000 1.221 56 Q HN 0.745 nan 8.270 nan 0.000 0.434 57 V N 5.546 125.434 119.914 -0.044 0.000 2.407 57 V HA 0.281 4.408 4.120 0.012 0.000 0.291 57 V C 0.150 176.228 176.094 -0.026 0.000 1.018 57 V CA -0.442 61.843 62.300 -0.026 0.000 0.842 57 V CB 1.308 33.114 31.823 -0.029 0.000 0.996 57 V HN 0.951 nan 8.190 nan 0.000 0.426 58 K N 1.892 122.281 120.400 -0.019 0.000 2.538 58 K HA 0.521 4.848 4.320 0.012 0.000 0.215 58 K C 0.113 176.709 176.600 -0.008 0.000 1.345 58 K CA -0.409 55.874 56.287 -0.006 0.000 0.985 58 K CB 1.293 33.783 32.500 -0.016 0.000 1.116 58 K HN 0.504 nan 8.250 nan 0.000 0.582 59 E N -0.218 119.953 120.200 -0.048 0.000 2.416 59 E HA 0.375 4.732 4.350 0.012 0.000 0.273 59 E C -0.449 176.082 176.600 -0.114 0.000 0.935 59 E CA -0.782 55.550 56.400 -0.114 0.000 0.784 59 E CB 0.987 30.695 29.700 0.014 0.000 1.301 59 E HN -0.059 nan 8.360 nan 0.000 0.454 60 F N 0.362 120.333 119.950 0.035 0.000 2.202 60 F HA -0.029 4.504 4.527 0.010 0.000 0.301 60 F C 2.140 177.955 175.800 0.025 0.000 1.082 60 F CA 1.623 59.637 58.000 0.023 0.000 1.313 60 F CB -0.476 38.522 39.000 -0.003 0.000 1.024 60 F HN 0.664 nan 8.300 nan 0.000 0.495 61 G N -0.845 108.066 108.800 0.185 0.000 2.535 61 G HA2 -0.182 3.785 3.960 0.012 0.000 0.218 61 G HA3 -0.182 3.785 3.960 0.012 0.000 0.218 61 G C 1.235 176.196 174.900 0.102 0.000 1.122 61 G CA 0.924 46.093 45.100 0.115 0.000 0.769 61 G HN 0.278 nan 8.290 nan 0.000 0.549 62 D N 0.238 120.703 120.400 0.108 0.000 2.346 62 D HA 0.238 4.885 4.640 0.012 0.000 0.206 62 D C 1.756 178.188 176.300 0.221 0.000 1.001 62 D CA 0.429 54.511 54.000 0.137 0.000 0.871 62 D CB 0.458 41.306 40.800 0.079 0.000 0.943 62 D HN 0.335 nan 8.370 nan 0.000 0.518 63 A N 0.259 123.190 122.820 0.184 0.000 2.250 63 A HA 0.669 4.996 4.320 0.012 0.000 0.283 63 A C 0.887 178.579 177.584 0.180 0.000 1.206 63 A CA 0.486 52.654 52.037 0.219 0.000 0.840 63 A CB 0.443 19.553 19.000 0.184 0.000 1.220 63 A HN 0.269 nan 8.150 nan 0.000 0.505 64 G N -1.727 107.162 108.800 0.148 0.000 2.353 64 G HA2 0.199 4.166 3.960 0.012 0.000 0.615 64 G HA3 0.199 4.166 3.960 0.012 0.000 0.615 64 G C -0.679 174.244 174.900 0.037 0.000 1.280 64 G CA -0.110 44.997 45.100 0.012 0.000 1.000 64 G HN 0.957 nan 8.290 nan 0.000 0.516 65 Q N 0.247 120.023 119.800 -0.040 0.000 2.406 65 Q HA 0.520 4.866 4.340 0.012 0.000 0.242 65 Q C -0.884 175.137 176.000 0.034 0.000 1.036 65 Q CA -0.479 55.357 55.803 0.054 0.000 0.904 65 Q CB 0.141 28.886 28.738 0.013 0.000 1.244 65 Q HN 0.432 nan 8.270 nan 0.000 0.478 66 Y N 1.945 122.370 120.300 0.209 0.000 2.335 66 Y HA 0.196 4.750 4.550 0.007 0.000 0.331 66 Y C 0.334 176.418 175.900 0.306 0.000 1.094 66 Y CA 0.106 58.388 58.100 0.303 0.000 1.253 66 Y CB 1.413 40.080 38.460 0.345 0.000 1.203 66 Y HN 0.374 nan 8.280 nan 0.000 0.508 67 T N 3.442 118.188 114.554 0.320 0.000 2.841 67 T HA 0.488 4.845 4.350 0.012 0.000 0.283 67 T C -0.698 173.776 174.700 -0.378 0.000 1.000 67 T CA -0.803 61.258 62.100 -0.064 0.000 0.977 67 T CB 0.305 69.125 68.868 -0.080 0.000 0.979 67 T HN 0.774 nan 8.240 nan 0.000 0.446 68 c N 2.512 120.620 118.600 -0.820 0.000 2.391 68 c HA 0.815 5.392 4.570 0.012 0.000 0.339 68 c C -0.199 173.418 174.090 -0.788 0.000 1.205 68 c CA -0.958 54.773 56.329 -0.996 0.000 1.937 68 c CB 0.159 41.832 42.510 -1.395 0.000 2.341 68 c HN 0.906 nan 8.230 nan 0.000 0.516 69 H N 0.656 119.505 119.070 -0.369 0.000 2.865 69 H HA 0.646 5.213 4.556 0.019 0.000 0.372 69 H C -1.043 174.180 175.328 -0.174 0.000 1.173 69 H CA -0.600 55.316 56.048 -0.220 0.000 1.147 69 H CB 2.165 31.841 29.762 -0.144 0.000 1.805 69 H HN 0.676 nan 8.280 nan 0.000 0.553 70 K N 0.441 120.841 120.400 -0.001 0.000 2.565 70 K HA 0.283 4.610 4.320 0.012 0.000 0.251 70 K C 0.126 176.723 176.600 -0.006 0.000 0.956 70 K CA 0.107 56.385 56.287 -0.015 0.000 0.809 70 K CB 1.706 34.180 32.500 -0.043 0.000 1.267 70 K HN 0.994 nan 8.250 nan 0.000 0.438 71 G N 2.161 110.958 108.800 -0.005 0.000 2.283 71 G HA2 -0.269 3.698 3.960 0.012 0.000 0.280 71 G HA3 -0.269 3.698 3.960 0.012 0.000 0.280 71 G C 0.761 175.660 174.900 -0.002 0.000 1.029 71 G CA 1.071 46.167 45.100 -0.006 0.000 0.840 71 G HN 1.472 nan 8.290 nan 0.000 0.505 72 G N -1.390 107.413 108.800 0.005 0.000 2.176 72 G HA2 -0.223 3.744 3.960 0.012 0.000 0.253 72 G HA3 -0.223 3.744 3.960 0.012 0.000 0.253 72 G C 0.103 175.032 174.900 0.048 0.000 0.979 72 G CA 1.158 46.264 45.100 0.011 0.000 0.641 72 G HN 1.393 nan 8.290 nan 0.000 0.530 73 E N 0.346 120.571 120.200 0.042 0.000 2.183 73 E HA 0.544 4.901 4.350 0.012 0.000 0.271 73 E C 0.238 176.824 176.600 -0.022 0.000 0.919 73 E CA -0.796 55.614 56.400 0.016 0.000 0.781 73 E CB 1.727 31.416 29.700 -0.018 0.000 1.140 73 E HN 0.075 nan 8.360 nan 0.000 0.402 74 V N 6.333 126.195 119.914 -0.086 0.000 2.529 74 V HA -0.041 4.086 4.120 0.012 0.000 0.292 74 V C 1.307 177.219 176.094 -0.304 0.000 1.028 74 V CA 0.488 62.589 62.300 -0.333 0.000 1.074 74 V CB 0.688 32.283 31.823 -0.380 0.000 0.958 74 V HN 0.800 nan 8.190 nan 0.000 0.481 75 L N 3.681 124.679 121.223 -0.374 0.000 2.189 75 L HA 0.184 4.531 4.340 0.012 0.000 0.199 75 L C 0.960 177.654 176.870 -0.293 0.000 1.074 75 L CA 0.890 55.564 54.840 -0.277 0.000 0.783 75 L CB 0.120 42.024 42.059 -0.258 0.000 0.955 75 L HN 0.825 nan 8.230 nan 0.000 0.460 76 S N -2.160 113.298 115.700 -0.403 0.000 2.570 76 S HA 0.455 4.932 4.470 0.012 0.000 0.270 76 S C -1.097 173.256 174.600 -0.412 0.000 1.149 76 S CA -0.921 57.089 58.200 -0.315 0.000 0.837 76 S CB 1.935 65.054 63.200 -0.135 0.000 1.124 76 S HN 0.069 nan 8.310 nan 0.000 0.465 77 H N 0.867 119.917 119.070 -0.033 0.000 2.466 77 H HA 0.635 5.197 4.556 0.010 0.000 0.338 77 H C -0.788 174.614 175.328 0.125 0.000 1.091 77 H CA -0.601 55.460 56.048 0.022 0.000 1.207 77 H CB 1.857 31.617 29.762 -0.003 0.000 1.466 77 H HN 0.641 nan 8.280 nan 0.000 0.493 78 S N 3.608 119.518 115.700 0.350 0.000 2.667 78 S HA 0.120 4.597 4.470 0.012 0.000 0.304 78 S C -0.227 174.590 174.600 0.362 0.000 1.135 78 S CA -0.654 57.800 58.200 0.424 0.000 1.125 78 S CB 0.731 64.221 63.200 0.484 0.000 0.996 78 S HN 0.332 nan 8.310 nan 0.000 0.474 79 L N 5.266 126.604 121.223 0.192 0.000 2.313 79 L HA 0.482 4.829 4.340 0.012 0.000 0.282 79 L C -0.967 175.980 176.870 0.128 0.000 1.092 79 L CA -0.017 54.893 54.840 0.117 0.000 0.831 79 L CB 0.109 42.160 42.059 -0.014 0.000 1.159 79 L HN 0.547 nan 8.230 nan 0.000 0.442 80 L N 6.880 128.215 121.223 0.187 0.000 2.272 80 L HA 0.452 4.799 4.340 0.012 0.000 0.289 80 L C -0.487 176.429 176.870 0.076 0.000 1.032 80 L CA -0.468 54.454 54.840 0.136 0.000 0.810 80 L CB 1.119 43.281 42.059 0.172 0.000 1.205 80 L HN 0.553 nan 8.230 nan 0.000 0.422 81 L N 4.381 125.601 121.223 -0.005 0.000 2.331 81 L HA 0.570 4.917 4.340 0.012 0.000 0.275 81 L C -0.433 176.465 176.870 0.046 0.000 1.022 81 L CA -0.685 54.167 54.840 0.019 0.000 0.812 81 L CB 2.174 44.198 42.059 -0.059 0.000 1.257 81 L HN 0.454 nan 8.230 nan 0.000 0.435 82 L N 2.082 123.415 121.223 0.183 0.000 2.296 82 L HA 0.387 4.734 4.340 0.012 0.000 0.286 82 L C -0.312 176.770 176.870 0.354 0.000 1.023 82 L CA -0.428 54.529 54.840 0.195 0.000 0.812 82 L CB 1.244 43.348 42.059 0.075 0.000 1.223 82 L HN 0.576 nan 8.230 nan 0.000 0.421 83 H N 4.816 124.015 119.070 0.214 0.000 2.685 83 H HA 0.251 4.813 4.556 0.011 0.000 0.286 83 H C -0.610 174.979 175.328 0.434 0.000 1.102 83 H CA -0.851 55.406 56.048 0.348 0.000 1.254 83 H CB 0.755 30.705 29.762 0.312 0.000 1.397 83 H HN 0.440 nan 8.280 nan 0.000 0.473 84 K N 4.206 124.869 120.400 0.438 0.000 2.249 84 K HA 0.156 4.483 4.320 0.012 0.000 0.280 84 K C -0.264 176.452 176.600 0.194 0.000 1.033 84 K CA -0.267 56.169 56.287 0.248 0.000 0.946 84 K CB 1.559 34.161 32.500 0.170 0.000 1.005 84 K HN 0.583 nan 8.250 nan 0.000 0.469 85 K N 3.102 123.522 120.400 0.033 0.000 2.482 85 K HA 0.194 4.521 4.320 0.012 0.000 0.251 85 K C -1.277 175.283 176.600 -0.067 0.000 0.936 85 K CA -0.392 55.754 56.287 -0.234 0.000 0.791 85 K CB 1.383 33.373 32.500 -0.850 0.000 1.213 85 K HN 0.564 nan 8.250 nan 0.000 0.428 86 E N 3.453 123.621 120.200 -0.054 0.000 2.182 86 E HA 0.137 4.494 4.350 0.012 0.000 0.258 86 E C -1.131 175.441 176.600 -0.046 0.000 0.879 86 E CA -0.668 55.759 56.400 0.044 0.000 0.754 86 E CB 1.118 30.909 29.700 0.151 0.000 1.162 86 E HN 0.614 nan 8.360 nan 0.000 0.419 87 D N 2.431 122.786 120.400 -0.075 0.000 2.697 87 D HA -0.215 4.432 4.640 0.012 0.000 0.238 87 D C 0.961 177.179 176.300 -0.137 0.000 1.152 87 D CA 1.646 55.586 54.000 -0.100 0.000 0.666 87 D CB -0.861 39.907 40.800 -0.053 0.000 1.037 87 D HN 1.071 nan 8.370 nan 0.000 0.423 88 G N 0.131 108.794 108.800 -0.229 0.000 2.347 88 G HA2 -0.357 3.610 3.960 0.012 0.000 0.247 88 G HA3 -0.357 3.610 3.960 0.012 0.000 0.247 88 G C 0.561 175.249 174.900 -0.354 0.000 1.037 88 G CA 0.271 45.200 45.100 -0.284 0.000 0.622 88 G HN 0.602 nan 8.290 nan 0.000 0.521 89 I N 1.856 122.286 120.570 -0.234 0.000 2.322 89 I HA 0.464 4.641 4.170 0.012 0.000 0.292 89 I C 0.495 176.510 176.117 -0.169 0.000 1.060 89 I CA -1.137 60.077 61.300 -0.143 0.000 1.309 89 I CB 0.037 38.029 38.000 -0.014 0.000 1.415 89 I HN 0.247 nan 8.210 nan 0.000 0.492 90 W N 6.266 127.542 121.300 -0.040 0.000 2.170 90 W HA 0.099 4.766 4.660 0.010 0.000 0.342 90 W C 1.111 177.613 176.519 -0.028 0.000 1.294 90 W CA -0.298 56.994 57.345 -0.088 0.000 1.246 90 W CB 0.385 29.782 29.460 -0.105 0.000 1.156 90 W HN 0.563 nan 8.180 nan 0.000 0.572 91 S N 0.915 116.774 115.700 0.265 0.000 2.584 91 S HA 0.401 4.878 4.470 0.012 0.000 0.270 91 S C 0.302 174.948 174.600 0.076 0.000 1.346 91 S CA 0.022 58.321 58.200 0.165 0.000 1.018 91 S CB 1.065 64.377 63.200 0.188 0.000 0.899 91 S HN 0.621 nan 8.310 nan 0.000 0.542 92 T N -1.903 112.664 114.554 0.022 0.000 4.076 92 T HA 0.327 4.684 4.350 0.012 0.000 0.222 92 T C -0.619 174.099 174.700 0.030 0.000 1.008 92 T CA -0.742 61.298 62.100 -0.100 0.000 1.486 92 T CB -0.022 68.661 68.868 -0.307 0.000 0.828 92 T HN 0.505 nan 8.240 nan 0.000 0.625 93 D N 0.851 121.293 120.400 0.071 0.000 2.271 93 D HA 0.205 4.852 4.640 0.012 0.000 0.206 93 D C 1.890 178.225 176.300 0.058 0.000 0.967 93 D CA 0.227 54.271 54.000 0.074 0.000 0.867 93 D CB 0.483 41.319 40.800 0.060 0.000 0.960 93 D HN 0.500 nan 8.370 nan 0.000 0.509 94 I N 0.638 121.241 120.570 0.056 0.000 2.286 94 I HA -0.113 4.064 4.170 0.012 0.000 0.245 94 I C 0.983 177.105 176.117 0.009 0.000 1.104 94 I CA 0.708 62.016 61.300 0.013 0.000 1.397 94 I CB 0.044 38.057 38.000 0.022 0.000 1.072 94 I HN -0.167 nan 8.210 nan 0.000 0.417 95 L N 1.469 122.643 121.223 -0.081 0.000 2.325 95 L HA 0.275 4.622 4.340 0.012 0.000 0.279 95 L C 0.385 177.375 176.870 0.201 0.000 1.054 95 L CA -0.422 54.376 54.840 -0.069 0.000 0.804 95 L CB 1.153 42.908 42.059 -0.506 0.000 1.200 95 L HN 0.046 nan 8.230 nan 0.000 0.436 96 K N 3.775 124.317 120.400 0.236 0.000 2.206 96 K HA 0.041 4.368 4.320 0.012 0.000 0.268 96 K C -0.265 176.478 176.600 0.239 0.000 1.111 96 K CA -0.587 55.847 56.287 0.245 0.000 0.955 96 K CB 0.265 32.864 32.500 0.164 0.000 1.406 96 K HN 0.582 nan 8.250 nan 0.000 0.427 97 D N 3.575 124.149 120.400 0.291 0.000 2.703 97 D HA -0.159 4.488 4.640 0.012 0.000 0.225 97 D C 0.615 176.845 176.300 -0.117 0.000 1.119 97 D CA 0.832 54.703 54.000 -0.216 0.000 0.845 97 D CB 1.122 41.523 40.800 -0.665 0.000 1.182 97 D HN 0.562 nan 8.370 nan 0.000 0.493 98 Q N 3.586 123.291 119.800 -0.159 0.000 2.020 98 Q HA -0.118 4.229 4.340 0.012 0.000 0.198 98 Q C 1.554 177.504 176.000 -0.083 0.000 0.974 98 Q CA 2.184 57.931 55.803 -0.092 0.000 0.829 98 Q CB -0.560 28.103 28.738 -0.124 0.000 0.894 98 Q HN 0.851 nan 8.270 nan 0.000 0.433 99 K N -1.210 119.115 120.400 -0.124 0.000 3.548 99 K HA -0.260 4.067 4.320 0.012 0.000 0.296 99 K C 1.302 177.869 176.600 -0.055 0.000 1.324 99 K CA 2.195 58.429 56.287 -0.088 0.000 0.976 99 K CB -2.846 29.619 32.500 -0.057 0.000 1.294 99 K HN 0.579 nan 8.250 nan 0.000 0.464 100 E N 0.787 120.955 120.200 -0.053 0.000 2.005 100 E HA 0.106 4.463 4.350 0.012 0.000 0.191 100 E C 0.749 177.332 176.600 -0.028 0.000 0.987 100 E CA 1.569 57.954 56.400 -0.025 0.000 0.814 100 E CB -1.644 28.050 29.700 -0.010 0.000 0.772 100 E HN 0.693 nan 8.360 nan 0.000 0.453 101 P HA 0.224 nan 4.420 nan 0.000 0.214 101 P C 0.289 177.567 177.300 -0.036 0.000 1.162 101 P CA 2.470 65.548 63.100 -0.037 0.000 0.871 101 P CB 0.176 31.843 31.700 -0.055 0.000 0.783 102 K N -1.938 118.428 120.400 -0.056 0.000 2.572 102 K HA 0.581 4.908 4.320 0.012 0.000 0.263 102 K C -0.374 176.175 176.600 -0.085 0.000 0.932 102 K CA -0.136 56.120 56.287 -0.051 0.000 0.838 102 K CB -0.799 31.682 32.500 -0.032 0.000 1.366 102 K HN 0.213 nan 8.250 nan 0.000 0.425 103 N N 0.006 118.661 118.700 -0.074 0.000 2.283 103 N HA 0.495 5.242 4.740 0.012 0.000 0.236 103 N C 1.182 176.605 175.510 -0.146 0.000 1.252 103 N CA 2.023 55.011 53.050 -0.103 0.000 0.856 103 N CB -0.310 38.144 38.487 -0.055 0.000 1.099 103 N HN 2.425 nan 8.380 nan 0.000 0.444 104 K N -1.516 118.726 120.400 -0.263 0.000 3.129 104 K HA -0.105 4.222 4.320 0.012 0.000 0.273 104 K C 0.596 176.956 176.600 -0.399 0.000 1.123 104 K CA 1.648 57.727 56.287 -0.346 0.000 0.800 104 K CB -2.413 30.067 32.500 -0.033 0.000 1.238 104 K HN 2.033 nan 8.250 nan 0.000 0.492 105 T N -0.656 113.609 114.554 -0.482 0.000 3.149 105 T HA 0.663 5.020 4.350 0.012 0.000 0.373 105 T C 0.879 175.366 174.700 -0.356 0.000 1.364 105 T CA -0.295 61.630 62.100 -0.292 0.000 1.110 105 T CB -0.555 68.203 68.868 -0.183 0.000 1.127 105 T HN 0.397 nan 8.240 nan 0.000 0.576 106 F N 3.349 123.311 119.950 0.020 0.000 2.512 106 F HA 0.390 4.925 4.527 0.012 0.000 0.296 106 F C 0.822 176.564 175.800 -0.096 0.000 1.110 106 F CA -0.017 57.968 58.000 -0.025 0.000 1.446 106 F CB 0.263 39.283 39.000 0.033 0.000 1.092 106 F HN 0.344 nan 8.300 nan 0.000 0.554 107 L N 0.639 121.903 121.223 0.070 0.000 2.341 107 L HA 0.537 4.884 4.340 0.012 0.000 0.278 107 L C -0.356 176.412 176.870 -0.171 0.000 1.005 107 L CA -0.646 54.194 54.840 -0.001 0.000 0.818 107 L CB 1.890 43.989 42.059 0.067 0.000 1.259 107 L HN -0.161 nan 8.230 nan 0.000 0.418 108 R N 1.882 122.121 120.500 -0.436 0.000 2.437 108 R HA 0.652 4.999 4.340 0.012 0.000 0.310 108 R C -1.393 174.613 176.300 -0.490 0.000 0.955 108 R CA -0.496 55.242 56.100 -0.603 0.000 0.851 108 R CB 1.952 31.620 30.300 -1.053 0.000 1.161 108 R HN 0.628 nan 8.270 nan 0.000 0.446 109 c N 2.162 120.579 118.600 -0.304 0.000 2.507 109 c HA 0.517 5.094 4.570 0.012 0.000 0.319 109 c C -0.276 173.705 174.090 -0.181 0.000 1.208 109 c CA -0.770 55.432 56.329 -0.212 0.000 1.619 109 c CB 1.198 43.406 42.510 -0.505 0.000 2.230 109 c HN 0.885 nan 8.230 nan 0.000 0.492 110 E N 1.315 121.530 120.200 0.025 0.000 2.393 110 E HA 0.810 5.167 4.350 0.012 0.000 0.273 110 E C -1.417 175.226 176.600 0.070 0.000 0.918 110 E CA -0.706 55.704 56.400 0.017 0.000 0.773 110 E CB 1.983 31.742 29.700 0.099 0.000 1.275 110 E HN 0.741 nan 8.360 nan 0.000 0.451 111 A N 1.664 124.497 122.820 0.023 0.000 2.355 111 A HA 0.444 4.771 4.320 0.012 0.000 0.317 111 A C 0.174 177.756 177.584 -0.003 0.000 1.094 111 A CA -0.830 51.230 52.037 0.038 0.000 0.764 111 A CB 1.484 20.489 19.000 0.008 0.000 1.230 111 A HN 0.547 nan 8.150 nan 0.000 0.448 112 K N 0.671 121.075 120.400 0.007 0.000 2.361 112 K HA 0.036 4.363 4.320 0.012 0.000 0.196 112 K C 0.032 176.636 176.600 0.007 0.000 1.039 112 K CA 1.181 57.493 56.287 0.042 0.000 1.001 112 K CB -0.135 32.396 32.500 0.053 0.000 0.795 112 K HN 0.917 nan 8.250 nan 0.000 0.495 113 N N -2.619 115.955 118.700 -0.211 0.000 3.449 113 N HA 0.059 4.806 4.740 0.012 0.000 0.312 113 N C -0.278 174.875 175.510 -0.594 0.000 1.582 113 N CA -0.672 52.053 53.050 -0.542 0.000 0.850 113 N CB -0.293 37.946 38.487 -0.414 0.000 1.822 113 N HN -0.218 nan 8.380 nan 0.000 0.577 114 Y N -0.337 119.661 120.300 -0.503 0.000 2.485 114 Y HA 0.228 4.785 4.550 0.012 0.000 0.260 114 Y C 2.073 177.856 175.900 -0.196 0.000 1.173 114 Y CA 0.147 58.058 58.100 -0.316 0.000 1.252 114 Y CB -0.003 38.225 38.460 -0.387 0.000 1.123 114 Y HN 0.686 nan 8.280 nan 0.000 0.524 115 S N -0.746 114.897 115.700 -0.095 0.000 2.402 115 S HA -0.096 4.381 4.470 0.012 0.000 0.233 115 S C 2.089 176.710 174.600 0.034 0.000 1.030 115 S CA 1.442 59.617 58.200 -0.042 0.000 1.003 115 S CB -0.510 62.656 63.200 -0.056 0.000 0.813 115 S HN 0.663 nan 8.310 nan 0.000 0.477 116 G N 0.524 109.375 108.800 0.086 0.000 2.231 116 G HA2 -0.185 3.781 3.960 0.012 0.000 0.206 116 G HA3 -0.185 3.781 3.960 0.012 0.000 0.206 116 G C 0.119 175.136 174.900 0.195 0.000 0.996 116 G CA -0.178 45.020 45.100 0.163 0.000 0.645 116 G HN 0.575 nan 8.290 nan 0.000 0.498 117 R N 0.289 120.850 120.500 0.101 0.000 2.340 117 R HA 0.604 4.951 4.340 0.012 0.000 0.300 117 R C -0.077 176.318 176.300 0.157 0.000 1.069 117 R CA 0.295 56.415 56.100 0.032 0.000 0.984 117 R CB 0.269 30.562 30.300 -0.012 0.000 1.003 117 R HN 0.499 nan 8.270 nan 0.000 0.459 118 F N -1.873 118.117 119.950 0.066 0.000 2.643 118 F HA 0.544 5.078 4.527 0.011 0.000 0.314 118 F C -0.963 174.887 175.800 0.083 0.000 1.096 118 F CA -1.049 56.991 58.000 0.067 0.000 0.953 118 F CB 1.668 40.730 39.000 0.103 0.000 1.345 118 F HN 0.114 nan 8.300 nan 0.000 0.468 119 T N 1.496 116.229 114.554 0.299 0.000 2.812 119 T HA 0.551 4.908 4.350 0.012 0.000 0.282 119 T C -0.978 173.947 174.700 0.375 0.000 0.990 119 T CA -0.430 61.809 62.100 0.233 0.000 0.960 119 T CB 0.986 69.942 68.868 0.147 0.000 0.948 119 T HN 0.846 nan 8.240 nan 0.000 0.438 120 c N 4.293 123.119 118.600 0.376 0.000 2.397 120 c HA 0.867 5.444 4.570 0.012 0.000 0.343 120 c C -0.434 173.852 174.090 0.326 0.000 1.188 120 c CA -0.959 55.587 56.329 0.361 0.000 1.992 120 c CB 0.383 43.154 42.510 0.434 0.000 2.358 120 c HN 0.948 nan 8.230 nan 0.000 0.518 121 W N 0.656 121.990 121.300 0.056 0.000 3.118 121 W HA 0.697 5.363 4.660 0.011 0.000 0.328 121 W C -1.850 174.702 176.519 0.056 0.000 1.239 121 W CA -1.561 55.654 57.345 -0.216 0.000 1.176 121 W CB 0.305 29.637 29.460 -0.214 0.000 1.433 121 W HN 0.987 nan 8.180 nan 0.000 0.562 122 W N 0.769 122.145 121.300 0.127 0.000 3.074 122 W HA 0.779 5.446 4.660 0.011 0.000 0.332 122 W C -2.276 174.314 176.519 0.118 0.000 1.253 122 W CA -1.484 55.847 57.345 -0.024 0.000 1.180 122 W CB 0.510 29.845 29.460 -0.209 0.000 1.445 122 W HN 0.318 nan 8.180 nan 0.000 0.573 123 L N 2.096 123.513 121.223 0.324 0.000 2.346 123 L HA 0.860 5.207 4.340 0.012 0.000 0.274 123 L C -0.052 176.999 176.870 0.301 0.000 1.007 123 L CA -0.773 54.235 54.840 0.281 0.000 0.818 123 L CB 2.092 44.279 42.059 0.213 0.000 1.284 123 L HN 0.636 nan 8.230 nan 0.000 0.424 124 T N -1.419 113.338 114.554 0.339 0.000 2.883 124 T HA 0.337 4.694 4.350 0.012 0.000 0.301 124 T C 0.504 175.393 174.700 0.315 0.000 1.158 124 T CA 0.058 62.340 62.100 0.304 0.000 1.007 124 T CB 1.674 70.748 68.868 0.342 0.000 1.186 124 T HN 0.773 nan 8.240 nan 0.000 0.499 125 T N 0.719 115.411 114.554 0.229 0.000 3.086 125 T HA 0.387 4.744 4.350 0.012 0.000 0.250 125 T C 0.728 175.594 174.700 0.277 0.000 1.074 125 T CA 0.008 62.248 62.100 0.233 0.000 0.988 125 T CB -0.478 68.466 68.868 0.126 0.000 0.988 125 T HN 0.473 nan 8.240 nan 0.000 0.530 126 I N 3.031 123.704 120.570 0.172 0.000 2.395 126 I HA 0.226 4.403 4.170 0.012 0.000 0.289 126 I C 1.270 177.351 176.117 -0.060 0.000 1.023 126 I CA -0.434 60.862 61.300 -0.006 0.000 1.350 126 I CB 1.588 39.423 38.000 -0.274 0.000 1.409 126 I HN 0.232 nan 8.210 nan 0.000 0.507 127 S N 1.764 117.372 115.700 -0.154 0.000 2.512 127 S HA 0.147 4.624 4.470 0.012 0.000 0.216 127 S C 0.581 175.062 174.600 -0.198 0.000 1.006 127 S CA -0.051 57.890 58.200 -0.431 0.000 0.915 127 S CB -0.048 62.957 63.200 -0.324 0.000 0.824 127 S HN 0.736 nan 8.310 nan 0.000 0.497 128 T N -1.046 113.471 114.554 -0.062 0.000 2.896 128 T HA 0.542 4.899 4.350 0.012 0.000 0.297 128 T C -1.340 173.398 174.700 0.064 0.000 1.108 128 T CA -0.500 61.599 62.100 -0.002 0.000 1.004 128 T CB 1.403 70.279 68.868 0.014 0.000 1.159 128 T HN 0.012 nan 8.240 nan 0.000 0.499 129 D N -0.163 120.241 120.400 0.005 0.000 2.723 129 D HA -0.134 4.513 4.640 0.012 0.000 0.236 129 D C -0.665 175.617 176.300 -0.029 0.000 1.138 129 D CA 0.375 54.354 54.000 -0.035 0.000 0.676 129 D CB -1.024 39.710 40.800 -0.110 0.000 1.069 129 D HN 0.436 nan 8.370 nan 0.000 0.430 130 L N 0.331 121.494 121.223 -0.100 0.000 2.341 130 L HA 0.487 4.834 4.340 0.012 0.000 0.278 130 L C -0.149 176.449 176.870 -0.453 0.000 1.005 130 L CA 0.051 54.709 54.840 -0.303 0.000 0.818 130 L CB 2.295 44.135 42.059 -0.365 0.000 1.259 130 L HN -0.091 nan 8.230 nan 0.000 0.418 131 T N 4.463 118.665 114.554 -0.587 0.000 2.848 131 T HA 0.617 4.974 4.350 0.012 0.000 0.285 131 T C -1.189 173.142 174.700 -0.614 0.000 0.995 131 T CA -0.139 61.692 62.100 -0.447 0.000 0.970 131 T CB 0.635 69.385 68.868 -0.198 0.000 0.976 131 T HN 0.126 nan 8.240 nan 0.000 0.441 132 F N 2.243 122.190 119.950 -0.005 0.000 2.493 132 F HA 0.569 5.104 4.527 0.013 0.000 0.329 132 F C 0.593 176.428 175.800 0.059 0.000 1.126 132 F CA -1.024 56.980 58.000 0.006 0.000 0.937 132 F CB 1.795 40.873 39.000 0.129 0.000 1.146 132 F HN 0.485 nan 8.300 nan 0.000 0.442 133 S N 1.806 117.627 115.700 0.203 0.000 2.473 133 S HA 0.854 5.331 4.470 0.012 0.000 0.307 133 S C -1.049 173.631 174.600 0.133 0.000 1.094 133 S CA -0.785 57.509 58.200 0.158 0.000 1.070 133 S CB 1.578 64.845 63.200 0.111 0.000 1.019 133 S HN 0.305 nan 8.310 nan 0.000 0.480 134 V N 3.209 123.211 119.914 0.147 0.000 2.417 134 V HA 0.539 4.666 4.120 0.012 0.000 0.291 134 V C -0.192 175.967 176.094 0.108 0.000 1.024 134 V CA -0.621 61.757 62.300 0.130 0.000 0.861 134 V CB 1.140 33.085 31.823 0.203 0.000 0.985 134 V HN 0.906 nan 8.190 nan 0.000 0.436 135 K N 2.190 122.645 120.400 0.091 0.000 2.328 135 K HA 0.840 5.167 4.320 0.012 0.000 0.246 135 K C -0.646 176.010 176.600 0.093 0.000 0.955 135 K CA -0.469 55.866 56.287 0.080 0.000 0.817 135 K CB 2.225 34.760 32.500 0.058 0.000 1.208 135 K HN 0.669 nan 8.250 nan 0.000 0.432 136 S N 0.315 116.071 115.700 0.093 0.000 2.570 136 S HA 0.716 5.193 4.470 0.012 0.000 0.270 136 S C -1.777 172.867 174.600 0.075 0.000 1.149 136 S CA -0.570 57.699 58.200 0.114 0.000 0.837 136 S CB 1.300 64.645 63.200 0.243 0.000 1.124 136 S HN 0.691 nan 8.310 nan 0.000 0.465 137 S N 2.185 117.909 115.700 0.040 0.000 2.625 137 S HA 0.647 5.124 4.470 0.012 0.000 0.271 137 S C -1.367 173.223 174.600 -0.017 0.000 1.161 137 S CA -0.997 57.214 58.200 0.019 0.000 0.820 137 S CB 1.584 64.783 63.200 -0.000 0.000 1.137 137 S HN 0.805 nan 8.310 nan 0.000 0.470 138 R N 0.489 120.986 120.500 -0.005 0.000 2.246 138 R HA 0.581 4.928 4.340 0.012 0.000 0.332 138 R C 0.200 176.487 176.300 -0.022 0.000 0.974 138 R CA 0.717 56.802 56.100 -0.026 0.000 0.837 138 R CB 0.481 30.788 30.300 0.012 0.000 1.145 138 R HN 1.661 nan 8.270 nan 0.000 0.467 139 G N 1.401 110.173 108.800 -0.047 0.000 2.692 139 G HA2 -0.204 3.763 3.960 0.012 0.000 0.686 139 G HA3 -0.204 3.763 3.960 0.012 0.000 0.686 139 G C -0.087 174.790 174.900 -0.039 0.000 1.243 139 G CA -0.289 44.791 45.100 -0.033 0.000 0.782 139 G HN 0.545 nan 8.290 nan 0.000 0.625 140 S N -0.099 115.579 115.700 -0.037 0.000 2.502 140 S HA 0.141 4.618 4.470 0.012 0.000 0.228 140 S C 2.537 177.122 174.600 -0.025 0.000 1.061 140 S CA 1.392 59.570 58.200 -0.036 0.000 0.935 140 S CB 0.140 63.314 63.200 -0.042 0.000 0.809 140 S HN 1.269 nan 8.310 nan 0.000 0.510 141 S N 1.276 116.966 115.700 -0.017 0.000 2.348 141 S HA -0.121 4.356 4.470 0.012 0.000 0.221 141 S C 0.374 174.969 174.600 -0.009 0.000 1.033 141 S CA 1.623 59.816 58.200 -0.011 0.000 1.010 141 S CB -0.142 63.055 63.200 -0.005 0.000 0.891 141 S HN 0.475 nan 8.310 nan 0.000 0.442 142 D N 1.001 121.398 120.400 -0.006 0.000 2.358 142 D HA 0.436 5.082 4.640 0.012 0.000 0.253 142 D C -3.002 173.297 176.300 -0.002 0.000 1.288 142 D CA -1.904 52.094 54.000 -0.003 0.000 0.950 142 D CB 1.389 42.189 40.800 0.001 0.000 1.197 142 D HN 0.110 nan 8.370 nan 0.000 0.550 143 P HA 0.205 nan 4.420 nan 0.000 0.276 143 P C -0.676 176.627 177.300 0.005 0.000 1.235 143 P CA -0.344 62.754 63.100 -0.004 0.000 0.772 143 P CB 0.850 32.545 31.700 -0.008 0.000 0.871 144 Q N 1.333 121.139 119.800 0.010 0.000 2.230 144 Q HA 0.490 4.837 4.340 0.012 0.000 0.253 144 Q C 0.261 176.277 176.000 0.026 0.000 0.919 144 Q CA -0.764 55.050 55.803 0.019 0.000 0.908 144 Q CB 1.223 29.975 28.738 0.024 0.000 1.245 144 Q HN 0.645 nan 8.270 nan 0.000 0.437 145 G N 1.336 110.154 108.800 0.029 0.000 2.398 145 G HA2 0.368 4.335 3.960 0.012 0.000 0.246 145 G HA3 0.368 4.335 3.960 0.012 0.000 0.246 145 G C -0.775 174.155 174.900 0.049 0.000 1.289 145 G CA -0.220 44.900 45.100 0.034 0.000 0.869 145 G HN 0.406 nan 8.290 nan 0.000 0.543 146 V N 1.696 121.644 119.914 0.057 0.000 2.638 146 V HA 0.472 4.599 4.120 0.012 0.000 0.306 146 V C -0.015 176.106 176.094 0.044 0.000 1.052 146 V CA -0.750 61.594 62.300 0.073 0.000 0.885 146 V CB 2.286 34.191 31.823 0.137 0.000 0.999 146 V HN 0.794 nan 8.190 nan 0.000 0.424 147 T N 3.547 118.111 114.554 0.016 0.000 2.758 147 T HA 0.442 4.799 4.350 0.012 0.000 0.285 147 T C -0.352 174.330 174.700 -0.030 0.000 0.981 147 T CA -0.216 61.885 62.100 0.002 0.000 0.965 147 T CB 0.677 69.545 68.868 -0.001 0.000 0.927 147 T HN 0.726 nan 8.240 nan 0.000 0.448 148 c N 2.888 121.484 118.600 -0.006 0.000 2.435 148 c HA 0.863 5.440 4.570 0.012 0.000 0.333 148 c C 1.528 175.628 174.090 0.016 0.000 1.202 148 c CA -0.761 55.562 56.329 -0.011 0.000 1.830 148 c CB 0.931 43.464 42.510 0.037 0.000 2.326 148 c HN 1.078 nan 8.230 nan 0.000 0.507 149 G N 0.900 109.708 108.800 0.013 0.000 2.494 149 G HA2 0.546 4.513 3.960 0.012 0.000 0.270 149 G HA3 0.546 4.513 3.960 0.012 0.000 0.270 149 G C -0.161 174.783 174.900 0.074 0.000 1.423 149 G CA -0.044 45.077 45.100 0.034 0.000 1.055 149 G HN 1.157 nan 8.290 nan 0.000 0.536 150 A N -0.981 121.887 122.820 0.080 0.000 2.354 150 A HA 0.646 4.973 4.320 0.012 0.000 0.269 150 A C 0.619 178.295 177.584 0.152 0.000 1.109 150 A CA 0.282 52.391 52.037 0.120 0.000 0.800 150 A CB 0.306 19.367 19.000 0.102 0.000 1.045 150 A HN 1.631 nan 8.150 nan 0.000 0.489 151 A N 2.560 125.526 122.820 0.243 0.000 2.404 151 A HA 0.576 4.903 4.320 0.012 0.000 0.273 151 A C 0.678 178.445 177.584 0.307 0.000 1.144 151 A CA 0.505 52.723 52.037 0.302 0.000 0.806 151 A CB -0.495 18.846 19.000 0.567 0.000 1.080 151 A HN 1.476 nan 8.150 nan 0.000 0.509 152 T N 0.539 115.207 114.554 0.190 0.000 2.906 152 T HA 0.569 4.926 4.350 0.012 0.000 0.295 152 T C -0.241 174.443 174.700 -0.027 0.000 1.075 152 T CA -0.798 61.398 62.100 0.159 0.000 1.005 152 T CB 0.961 69.864 68.868 0.058 0.000 1.136 152 T HN 0.540 nan 8.240 nan 0.000 0.498 153 L N 2.913 124.018 121.223 -0.196 0.000 2.477 153 L HA 0.214 4.561 4.340 0.012 0.000 0.272 153 L C 1.580 178.251 176.870 -0.332 0.000 1.157 153 L CA 0.097 54.576 54.840 -0.602 0.000 0.889 153 L CB 0.881 42.654 42.059 -0.478 0.000 1.158 153 L HN 1.091 nan 8.230 nan 0.000 0.473 154 S N 3.590 119.078 115.700 -0.352 0.000 2.460 154 S HA 0.356 4.832 4.470 0.012 0.000 0.226 154 S C 0.498 174.980 174.600 -0.198 0.000 1.057 154 S CA 0.290 58.348 58.200 -0.238 0.000 0.948 154 S CB 0.387 63.438 63.200 -0.248 0.000 0.822 154 S HN 0.723 nan 8.310 nan 0.000 0.512 155 A N 0.193 122.892 122.820 -0.201 0.000 2.606 155 A HA 0.719 5.046 4.320 0.012 0.000 0.293 155 A C -1.110 176.407 177.584 -0.111 0.000 1.082 155 A CA -0.902 51.049 52.037 -0.143 0.000 0.685 155 A CB 1.090 20.000 19.000 -0.149 0.000 1.284 155 A HN 0.373 nan 8.150 nan 0.000 0.408 163 K N 1.198 121.537 120.400 -0.101 0.000 2.827 163 K HA 0.391 4.718 4.320 0.012 0.000 0.186 163 K C -1.562 174.881 176.600 -0.263 0.000 1.093 163 K CA 0.027 56.192 56.287 -0.203 0.000 0.993 163 K CB 0.383 32.801 32.500 -0.135 0.000 1.199 163 K HN 0.372 nan 8.250 nan 0.000 0.598 164 E N 1.053 121.075 120.200 -0.297 0.000 2.207 164 E HA 0.352 4.709 4.350 0.012 0.000 0.270 164 E C -1.004 175.360 176.600 -0.393 0.000 0.927 164 E CA -1.033 55.245 56.400 -0.204 0.000 0.799 164 E CB 1.596 31.276 29.700 -0.034 0.000 1.172 164 E HN 0.216 nan 8.360 nan 0.000 0.404 165 Y N 0.654 121.007 120.300 0.089 0.000 2.352 165 Y HA 0.258 4.815 4.550 0.012 0.000 0.339 165 Y C 0.086 176.016 175.900 0.050 0.000 0.992 165 Y CA -0.712 57.415 58.100 0.045 0.000 1.100 165 Y CB 1.541 40.075 38.460 0.123 0.000 1.192 165 Y HN 0.439 nan 8.280 nan 0.000 0.458 166 E N 2.950 123.153 120.200 0.005 0.000 2.151 166 E HA 0.349 4.706 4.350 0.012 0.000 0.275 166 E C -1.784 174.613 176.600 -0.337 0.000 0.936 166 E CA -0.578 55.786 56.400 -0.059 0.000 0.777 166 E CB 0.840 30.493 29.700 -0.079 0.000 1.108 166 E HN 0.629 nan 8.360 nan 0.000 0.401 167 Y N 1.522 121.553 120.300 -0.448 0.000 2.409 167 Y HA 0.364 4.921 4.550 0.012 0.000 0.339 167 Y C 0.243 175.537 175.900 -1.010 0.000 1.033 167 Y CA -0.520 57.129 58.100 -0.752 0.000 1.094 167 Y CB 2.132 39.979 38.460 -1.022 0.000 1.210 167 Y HN 0.495 nan 8.280 nan 0.000 0.456 168 S N 1.303 116.672 115.700 -0.551 0.000 2.569 168 S HA 0.833 5.310 4.470 0.012 0.000 0.280 168 S C -1.714 172.754 174.600 -0.220 0.000 1.111 168 S CA -0.827 57.141 58.200 -0.387 0.000 0.887 168 S CB 1.873 64.968 63.200 -0.175 0.000 1.095 168 S HN 0.584 nan 8.310 nan 0.000 0.476 169 V N 0.919 120.799 119.914 -0.058 0.000 2.888 169 V HA 0.573 4.700 4.120 0.012 0.000 0.309 169 V C -1.552 174.573 176.094 0.052 0.000 1.114 169 V CA -0.543 61.801 62.300 0.073 0.000 0.940 169 V CB 2.009 33.986 31.823 0.256 0.000 1.021 169 V HN 1.066 nan 8.190 nan 0.000 0.426 170 E N 4.854 125.053 120.200 -0.001 0.000 2.166 170 E HA 0.557 4.914 4.350 0.012 0.000 0.275 170 E C -1.243 175.260 176.600 -0.162 0.000 0.941 170 E CA -0.484 55.869 56.400 -0.079 0.000 0.784 170 E CB 1.844 31.507 29.700 -0.061 0.000 1.115 170 E HN 0.713 nan 8.360 nan 0.000 0.399 171 c N 1.768 120.126 118.600 -0.404 0.000 2.667 171 c HA 0.514 5.091 4.570 0.012 0.000 0.323 171 c C -0.484 173.282 174.090 -0.539 0.000 1.214 171 c CA -0.605 55.398 56.329 -0.542 0.000 1.721 171 c CB 1.570 43.547 42.510 -0.889 0.000 2.275 171 c HN 0.773 nan 8.230 nan 0.000 0.491 172 Q N 1.248 120.877 119.800 -0.286 0.000 2.269 172 Q HA 0.272 4.619 4.340 0.012 0.000 0.263 172 Q C -0.916 175.078 176.000 -0.010 0.000 0.983 172 Q CA -0.119 55.612 55.803 -0.120 0.000 0.777 172 Q CB 1.364 30.062 28.738 -0.066 0.000 1.273 172 Q HN 0.851 nan 8.270 nan 0.000 0.440 173 E N 3.177 123.430 120.200 0.088 0.000 2.415 173 E HA -0.085 4.272 4.350 0.012 0.000 0.263 173 E C -0.216 176.424 176.600 0.067 0.000 0.995 173 E CA 0.096 56.569 56.400 0.121 0.000 0.915 173 E CB 0.749 30.552 29.700 0.173 0.000 0.951 173 E HN 0.606 nan 8.360 nan 0.000 0.449 174 D N 2.499 122.931 120.400 0.054 0.000 2.117 174 D HA -0.074 4.573 4.640 0.012 0.000 0.198 174 D C 0.202 176.523 176.300 0.034 0.000 0.982 174 D CA 1.146 55.167 54.000 0.036 0.000 0.828 174 D CB 0.177 40.995 40.800 0.030 0.000 0.967 174 D HN 0.179 nan 8.370 nan 0.000 0.464 175 S N 0.419 116.144 115.700 0.041 0.000 2.257 175 S HA 0.522 4.999 4.470 0.012 0.000 0.191 175 S C -0.079 174.547 174.600 0.045 0.000 1.386 175 S CA -0.606 57.615 58.200 0.036 0.000 1.233 175 S CB 0.847 64.065 63.200 0.030 0.000 1.138 175 S HN 0.279 nan 8.310 nan 0.000 0.483 176 A N 0.639 123.490 122.820 0.051 0.000 2.498 176 A HA 0.335 4.662 4.320 0.012 0.000 0.239 176 A C 0.202 177.817 177.584 0.052 0.000 1.068 176 A CA -0.119 51.956 52.037 0.064 0.000 0.766 176 A CB -0.039 19.002 19.000 0.068 0.000 1.003 176 A HN 0.672 nan 8.150 nan 0.000 0.497 177 C N 4.677 124.014 119.300 0.062 0.000 2.647 177 C HA 0.367 4.834 4.460 0.012 0.000 0.273 177 C C -1.186 173.852 174.990 0.080 0.000 1.088 177 C CA -0.544 58.506 59.018 0.054 0.000 1.529 177 C CB 0.158 27.922 27.740 0.041 0.000 1.810 177 C HN 0.827 nan 8.230 nan 0.000 0.422 178 P HA -0.154 nan 4.420 nan 0.000 0.216 178 P C 1.457 178.879 177.300 0.204 0.000 1.150 178 P CA 1.509 64.694 63.100 0.142 0.000 0.843 178 P CB 0.284 32.045 31.700 0.102 0.000 0.787 179 A N -1.397 121.535 122.820 0.187 0.000 2.132 179 A HA 0.413 4.740 4.320 0.012 0.000 0.213 179 A C 1.319 178.942 177.584 0.065 0.000 1.154 179 A CA 0.460 52.599 52.037 0.169 0.000 0.753 179 A CB -0.826 18.190 19.000 0.025 0.000 0.826 179 A HN 0.252 nan 8.150 nan 0.000 0.469 180 A N 0.070 122.912 122.820 0.037 0.000 2.296 180 A HA 0.440 4.767 4.320 0.012 0.000 0.264 180 A C 0.250 177.815 177.584 -0.031 0.000 1.097 180 A CA -0.251 51.788 52.037 0.003 0.000 0.811 180 A CB 0.113 19.119 19.000 0.009 0.000 1.072 180 A HN 0.398 nan 8.150 nan 0.000 0.495 181 E N 0.750 120.917 120.200 -0.055 0.000 2.081 181 E HA 0.224 4.581 4.350 0.012 0.000 0.276 181 E C -0.795 175.733 176.600 -0.120 0.000 0.950 181 E CA -0.198 56.139 56.400 -0.106 0.000 0.776 181 E CB 0.311 29.947 29.700 -0.108 0.000 1.094 181 E HN 0.628 nan 8.360 nan 0.000 0.402 182 E N 2.065 122.172 120.200 -0.156 0.000 2.376 182 E HA -0.010 4.347 4.350 0.012 0.000 0.266 182 E C 0.552 177.001 176.600 -0.250 0.000 1.009 182 E CA 0.268 56.599 56.400 -0.114 0.000 0.902 182 E CB 0.930 30.629 29.700 -0.002 0.000 0.972 182 E HN 0.584 nan 8.360 nan 0.000 0.439 183 S N 2.967 118.642 115.700 -0.042 0.000 2.506 183 S HA 0.159 4.636 4.470 0.012 0.000 0.219 183 S C 0.455 175.211 174.600 0.259 0.000 1.031 183 S CA -0.329 57.882 58.200 0.018 0.000 0.911 183 S CB 0.331 63.541 63.200 0.016 0.000 0.812 183 S HN 0.278 nan 8.310 nan 0.000 0.497 184 L N 3.026 124.428 121.223 0.298 0.000 2.341 184 L HA 0.608 4.955 4.340 0.012 0.000 0.278 184 L C -2.810 174.203 176.870 0.238 0.000 1.005 184 L CA -2.445 52.543 54.840 0.245 0.000 0.818 184 L CB 2.197 44.315 42.059 0.097 0.000 1.259 184 L HN -0.006 nan 8.230 nan 0.000 0.418 185 P HA 0.324 nan 4.420 nan 0.000 0.281 185 P C -0.561 176.527 177.300 -0.353 0.000 1.264 185 P CA -0.514 62.330 63.100 -0.428 0.000 0.824 185 P CB 1.155 32.354 31.700 -0.835 0.000 1.092 186 I N 1.666 121.906 120.570 -0.549 0.000 2.496 186 I HA 0.083 4.260 4.170 0.012 0.000 0.285 186 I C 0.953 176.631 176.117 -0.731 0.000 1.080 186 I CA 0.020 60.936 61.300 -0.640 0.000 1.404 186 I CB 0.258 37.749 38.000 -0.848 0.000 1.403 186 I HN 0.136 nan 8.210 nan 0.000 0.539 187 E N 6.428 126.400 120.200 -0.380 0.000 2.174 187 E HA 0.387 4.744 4.350 0.012 0.000 0.282 187 E C -0.855 175.669 176.600 -0.127 0.000 0.992 187 E CA -0.505 55.749 56.400 -0.244 0.000 0.803 187 E CB 2.140 31.759 29.700 -0.134 0.000 1.090 187 E HN 0.197 nan 8.360 nan 0.000 0.396 188 V N 4.178 124.061 119.914 -0.052 0.000 2.448 188 V HA 0.400 4.527 4.120 0.012 0.000 0.295 188 V C -0.289 175.845 176.094 0.066 0.000 1.025 188 V CA -0.694 61.665 62.300 0.099 0.000 0.859 188 V CB 1.304 33.288 31.823 0.268 0.000 0.988 188 V HN 0.606 nan 8.190 nan 0.000 0.431 189 M N 5.365 124.999 119.600 0.057 0.000 2.190 189 M HA 0.566 5.053 4.480 0.012 0.000 0.312 189 M C -0.879 175.425 176.300 0.006 0.000 0.990 189 M CA -0.196 55.116 55.300 0.021 0.000 0.927 189 M CB 2.034 34.640 32.600 0.010 0.000 1.571 189 M HN 0.345 nan 8.290 nan 0.000 0.427 190 V N 2.852 122.738 119.914 -0.047 0.000 2.378 190 V HA 0.376 4.503 4.120 0.012 0.000 0.288 190 V C -0.675 175.370 176.094 -0.082 0.000 1.016 190 V CA -0.911 61.307 62.300 -0.137 0.000 0.840 190 V CB 1.631 33.179 31.823 -0.458 0.000 0.994 190 V HN 0.677 nan 8.190 nan 0.000 0.431 191 D N 4.265 124.650 120.400 -0.025 0.000 2.277 191 D HA 0.569 5.216 4.640 0.012 0.000 0.249 191 D C 0.024 176.294 176.300 -0.050 0.000 1.134 191 D CA 0.213 54.191 54.000 -0.037 0.000 0.863 191 D CB 2.109 42.995 40.800 0.145 0.000 1.143 191 D HN 0.688 nan 8.370 nan 0.000 0.458 192 A N 2.415 125.120 122.820 -0.193 0.000 2.318 192 A HA 0.584 4.911 4.320 0.012 0.000 0.317 192 A C -0.665 176.787 177.584 -0.219 0.000 1.159 192 A CA -0.638 51.333 52.037 -0.109 0.000 0.799 192 A CB 1.144 20.169 19.000 0.041 0.000 1.194 192 A HN 0.319 nan 8.150 nan 0.000 0.479 193 V N 3.266 123.046 119.914 -0.224 0.000 2.482 193 V HA 0.356 4.483 4.120 0.012 0.000 0.295 193 V C -0.920 175.093 176.094 -0.135 0.000 1.026 193 V CA -0.426 61.799 62.300 -0.125 0.000 0.856 193 V CB 1.408 33.190 31.823 -0.068 0.000 1.001 193 V HN 0.982 nan 8.190 nan 0.000 0.424 194 H N 4.629 123.590 119.070 -0.182 0.000 2.587 194 H HA 0.546 5.109 4.556 0.013 0.000 0.325 194 H C 0.471 175.695 175.328 -0.173 0.000 1.012 194 H CA -0.453 55.481 56.048 -0.190 0.000 1.213 194 H CB 0.845 30.505 29.762 -0.171 0.000 1.431 194 H HN 0.724 nan 8.280 nan 0.000 0.492 195 K N 2.039 122.161 120.400 -0.463 0.000 2.554 195 K HA -0.300 4.027 4.320 0.012 0.000 0.167 195 K C 0.280 176.757 176.600 -0.205 0.000 0.814 195 K CA 2.311 58.367 56.287 -0.386 0.000 0.416 195 K CB -1.180 30.991 32.500 -0.550 0.000 0.752 195 K HN 0.556 nan 8.250 nan 0.000 0.770 196 L N 0.684 121.800 121.223 -0.179 0.000 2.857 196 L HA 0.221 4.568 4.340 0.012 0.000 0.249 196 L C 0.341 177.289 176.870 0.130 0.000 1.172 196 L CA -0.272 54.573 54.840 0.008 0.000 0.980 196 L CB 0.419 42.545 42.059 0.112 0.000 1.299 196 L HN 0.203 nan 8.230 nan 0.000 0.535 197 K N 0.979 121.369 120.400 -0.017 0.000 2.240 197 K HA 0.214 4.541 4.320 0.012 0.000 0.271 197 K C -1.460 175.231 176.600 0.152 0.000 1.018 197 K CA -0.548 55.821 56.287 0.137 0.000 0.874 197 K CB 1.049 33.469 32.500 -0.133 0.000 1.098 197 K HN -0.083 nan 8.250 nan 0.000 0.458 198 Y N 3.190 123.535 120.300 0.075 0.000 2.342 198 Y HA 0.297 4.854 4.550 0.012 0.000 0.334 198 Y C -0.989 174.841 175.900 -0.117 0.000 1.067 198 Y CA -0.234 57.829 58.100 -0.062 0.000 1.128 198 Y CB 1.326 39.695 38.460 -0.152 0.000 1.200 198 Y HN 0.627 nan 8.280 nan 0.000 0.464 199 E N 4.093 123.774 120.200 -0.866 0.000 2.331 199 E HA 0.277 4.634 4.350 0.012 0.000 0.275 199 E C -1.496 174.507 176.600 -0.996 0.000 0.895 199 E CA -1.220 54.713 56.400 -0.778 0.000 0.753 199 E CB 1.600 31.155 29.700 -0.241 0.000 1.216 199 E HN 0.582 nan 8.360 nan 0.000 0.434 200 N N 1.699 119.889 118.700 -0.849 0.000 2.421 200 N HA 0.357 5.104 4.740 0.012 0.000 0.285 200 N C -1.398 173.739 175.510 -0.621 0.000 1.027 200 N CA -0.084 52.643 53.050 -0.539 0.000 0.918 200 N CB 0.981 39.269 38.487 -0.333 0.000 1.152 200 N HN 0.367 nan 8.380 nan 0.000 0.485 201 Y N -0.366 119.782 120.300 -0.254 0.000 2.536 201 Y HA 0.459 5.016 4.550 0.011 0.000 0.347 201 Y C 0.709 176.541 175.900 -0.114 0.000 1.000 201 Y CA -0.620 57.367 58.100 -0.189 0.000 1.051 201 Y CB 2.399 40.700 38.460 -0.266 0.000 1.259 201 Y HN 0.253 nan 8.280 nan 0.000 0.468 202 T N 0.717 115.336 114.554 0.108 0.000 2.883 202 T HA 0.689 5.046 4.350 0.012 0.000 0.301 202 T C -1.561 173.196 174.700 0.094 0.000 1.158 202 T CA -0.547 61.591 62.100 0.063 0.000 1.007 202 T CB 1.578 70.454 68.868 0.014 0.000 1.186 202 T HN 0.568 nan 8.240 nan 0.000 0.499 203 S N 0.715 116.459 115.700 0.074 0.000 2.547 203 S HA 0.791 5.268 4.470 0.012 0.000 0.270 203 S C -1.781 172.831 174.600 0.020 0.000 1.150 203 S CA -0.498 57.767 58.200 0.108 0.000 0.850 203 S CB 1.324 64.653 63.200 0.214 0.000 1.118 203 S HN 1.051 nan 8.310 nan 0.000 0.461 204 S N 2.148 117.857 115.700 0.015 0.000 2.536 204 S HA 0.923 5.400 4.470 0.012 0.000 0.271 204 S C -1.143 173.387 174.600 -0.116 0.000 1.134 204 S CA -0.857 57.209 58.200 -0.224 0.000 0.897 204 S CB 1.198 64.266 63.200 -0.220 0.000 1.094 204 S HN 1.297 nan 8.310 nan 0.000 0.473 205 F N -1.709 118.055 119.950 -0.310 0.000 2.769 205 F HA 0.705 5.239 4.527 0.011 0.000 0.313 205 F C -1.953 173.616 175.800 -0.385 0.000 1.146 205 F CA -1.943 55.861 58.000 -0.325 0.000 0.934 205 F CB 0.294 39.175 39.000 -0.198 0.000 1.283 205 F HN 0.514 nan 8.300 nan 0.000 0.443 206 F N 2.890 122.950 119.950 0.183 0.000 2.384 206 F HA 0.401 4.936 4.527 0.012 0.000 0.338 206 F C 1.624 177.569 175.800 0.242 0.000 1.103 206 F CA -0.980 57.097 58.000 0.128 0.000 1.157 206 F CB 0.884 39.933 39.000 0.081 0.000 1.167 206 F HN 0.415 nan 8.300 nan 0.000 0.529 207 I N 2.074 122.868 120.570 0.373 0.000 2.194 207 I HA -0.295 3.881 4.170 0.012 0.000 0.246 207 I C 2.497 178.703 176.117 0.148 0.000 1.093 207 I CA 1.625 63.068 61.300 0.237 0.000 1.355 207 I CB -0.941 37.181 38.000 0.203 0.000 1.046 207 I HN 0.684 nan 8.210 nan 0.000 0.413 208 R N 0.794 121.408 120.500 0.191 0.000 2.159 208 R HA -0.161 4.186 4.340 0.012 0.000 0.237 208 R C 1.299 177.683 176.300 0.140 0.000 1.131 208 R CA 1.666 57.832 56.100 0.110 0.000 0.982 208 R CB -0.504 29.686 30.300 -0.184 0.000 0.868 208 R HN 0.318 nan 8.270 nan 0.000 0.453 209 D N 1.187 121.725 120.400 0.230 0.000 2.333 209 D HA 0.020 4.667 4.640 0.012 0.000 0.208 209 D C 1.713 178.083 176.300 0.118 0.000 0.984 209 D CA 0.911 55.074 54.000 0.272 0.000 0.873 209 D CB 0.268 41.254 40.800 0.311 0.000 0.935 209 D HN 0.562 nan 8.370 nan 0.000 0.521 210 I N -2.316 118.269 120.570 0.025 0.000 3.976 210 I HA 0.159 4.335 4.170 0.012 0.000 0.337 210 I C 0.253 176.334 176.117 -0.060 0.000 1.359 210 I CA -0.367 60.875 61.300 -0.097 0.000 1.098 210 I CB 0.323 38.107 38.000 -0.360 0.000 1.027 210 I HN -0.331 nan 8.210 nan 0.000 0.394 211 I N 3.212 123.764 120.570 -0.030 0.000 2.752 211 I HA 0.039 4.216 4.170 0.012 0.000 0.289 211 I C 0.272 176.386 176.117 -0.005 0.000 1.197 211 I CA 0.809 62.079 61.300 -0.049 0.000 1.432 211 I CB 0.224 38.177 38.000 -0.078 0.000 1.359 211 I HN 0.405 nan 8.210 nan 0.000 0.571 212 K N 8.385 128.790 120.400 0.010 0.000 2.695 212 K HA 0.433 4.760 4.320 0.012 0.000 0.255 212 K C -2.821 173.797 176.600 0.029 0.000 1.016 212 K CA -1.304 54.983 56.287 -0.000 0.000 0.928 212 K CB 2.175 34.681 32.500 0.010 0.000 1.235 212 K HN 0.154 nan 8.250 nan 0.000 0.467 213 P HA 0.100 nan 4.420 nan 0.000 0.274 213 P C -0.733 176.564 177.300 -0.004 0.000 1.237 213 P CA -0.280 62.830 63.100 0.016 0.000 0.793 213 P CB 0.571 32.089 31.700 -0.304 0.000 0.977 214 D N 1.385 121.814 120.400 0.049 0.000 2.361 214 D HA 0.149 4.796 4.640 0.012 0.000 0.239 214 D C -2.017 174.276 176.300 -0.012 0.000 1.200 214 D CA -0.988 53.027 54.000 0.025 0.000 0.915 214 D CB -0.584 40.254 40.800 0.063 0.000 1.170 214 D HN 0.196 nan 8.370 nan 0.000 0.444 215 P HA 0.103 nan 4.420 nan 0.000 0.268 215 P C -2.457 174.846 177.300 0.005 0.000 1.208 215 P CA -0.728 62.358 63.100 -0.024 0.000 0.777 215 P CB -0.286 31.410 31.700 -0.006 0.000 0.875 216 P HA -0.021 nan 4.420 nan 0.000 0.264 216 P C -0.219 177.126 177.300 0.076 0.000 1.183 216 P CA 0.374 63.492 63.100 0.030 0.000 0.763 216 P CB 0.206 31.782 31.700 -0.208 0.000 0.807 217 K N 1.998 122.484 120.400 0.143 0.000 2.106 217 K HA 0.388 4.715 4.320 0.012 0.000 0.246 217 K C 0.245 176.930 176.600 0.141 0.000 0.987 217 K CA -0.798 55.564 56.287 0.125 0.000 0.904 217 K CB 0.316 32.894 32.500 0.130 0.000 1.071 217 K HN 0.167 nan 8.250 nan 0.000 0.453 218 N N 0.028 118.790 118.700 0.104 0.000 2.727 218 N HA -0.178 4.569 4.740 0.012 0.000 0.249 218 N C -1.192 174.387 175.510 0.115 0.000 1.048 218 N CA 0.304 53.410 53.050 0.093 0.000 0.714 218 N CB -0.964 37.574 38.487 0.085 0.000 0.959 218 N HN 0.643 nan 8.380 nan 0.000 0.544 219 L N 0.902 122.195 121.223 0.116 0.000 2.615 219 L HA 0.123 4.470 4.340 0.012 0.000 0.271 219 L C 0.533 177.457 176.870 0.090 0.000 1.183 219 L CA 1.198 56.113 54.840 0.126 0.000 0.933 219 L CB 0.081 42.182 42.059 0.069 0.000 1.199 219 L HN 0.299 nan 8.230 nan 0.000 0.487 220 Q N 4.518 124.380 119.800 0.104 0.000 2.413 220 Q HA 0.690 5.037 4.340 0.012 0.000 0.276 220 Q C -1.491 174.545 176.000 0.060 0.000 1.099 220 Q CA -0.796 55.044 55.803 0.063 0.000 0.814 220 Q CB 2.411 31.174 28.738 0.043 0.000 1.379 220 Q HN 0.559 nan 8.270 nan 0.000 0.436 221 L N 2.384 123.628 121.223 0.036 0.000 2.376 221 L HA 0.533 4.880 4.340 0.012 0.000 0.275 221 L C -0.957 175.922 176.870 0.015 0.000 0.987 221 L CA -0.832 54.024 54.840 0.027 0.000 0.828 221 L CB 1.436 43.506 42.059 0.017 0.000 1.249 221 L HN 0.488 nan 8.230 nan 0.000 0.409 222 K N 2.920 123.326 120.400 0.012 0.000 2.358 222 K HA 0.670 4.997 4.320 0.012 0.000 0.260 222 K C -2.872 173.730 176.600 0.004 0.000 0.956 222 K CA -1.725 54.565 56.287 0.005 0.000 0.834 222 K CB 1.969 34.469 32.500 0.000 0.000 1.102 222 K HN 0.130 nan 8.250 nan 0.000 0.431 223 P HA 0.235 nan 4.420 nan 0.000 0.276 223 P C -0.712 176.588 177.300 -0.000 0.000 1.261 223 P CA -0.584 62.517 63.100 0.001 0.000 0.800 223 P CB 0.993 32.692 31.700 -0.001 0.000 1.066 230 V N -0.616 119.301 119.914 0.006 0.000 2.623 230 V HA 0.561 4.688 4.120 0.012 0.000 0.304 230 V C -0.232 175.873 176.094 0.018 0.000 1.054 230 V CA -0.970 61.336 62.300 0.009 0.000 0.882 230 V CB 2.056 33.884 31.823 0.008 0.000 1.002 230 V HN 0.741 nan 8.190 nan 0.000 0.424 231 E N 3.220 123.429 120.200 0.015 0.000 2.070 231 E HA 0.423 4.780 4.350 0.012 0.000 0.282 231 E C -0.610 176.009 176.600 0.032 0.000 1.104 231 E CA -0.330 56.080 56.400 0.017 0.000 0.876 231 E CB 1.556 31.256 29.700 -0.001 0.000 1.055 231 E HN 0.810 nan 8.360 nan 0.000 0.401 232 V N 4.809 124.765 119.914 0.071 0.000 2.546 232 V HA 0.444 4.571 4.120 0.012 0.000 0.284 232 V C -0.591 175.577 176.094 0.123 0.000 1.050 232 V CA 0.071 62.453 62.300 0.138 0.000 0.981 232 V CB 1.334 33.282 31.823 0.208 0.000 0.990 232 V HN 0.797 nan 8.190 nan 0.000 0.474 233 S N 5.965 121.732 115.700 0.111 0.000 2.569 233 S HA 0.899 5.376 4.470 0.012 0.000 0.280 233 S C -1.110 173.563 174.600 0.122 0.000 1.111 233 S CA -0.740 57.402 58.200 -0.097 0.000 0.887 233 S CB 1.712 64.826 63.200 -0.143 0.000 1.095 233 S HN 1.227 nan 8.310 nan 0.000 0.476 234 W N 0.187 121.412 121.300 -0.126 0.000 2.940 234 W HA 0.865 5.532 4.660 0.012 0.000 0.394 234 W C -1.378 175.082 176.519 -0.098 0.000 1.155 234 W CA -0.900 56.370 57.345 -0.125 0.000 1.165 234 W CB 0.383 29.724 29.460 -0.198 0.000 1.492 234 W HN 0.680 nan 8.180 nan 0.000 0.593 235 E N -0.172 120.152 120.200 0.208 0.000 2.392 235 E HA 0.320 4.677 4.350 0.012 0.000 0.269 235 E C -1.579 175.256 176.600 0.392 0.000 0.924 235 E CA -1.318 55.202 56.400 0.201 0.000 0.784 235 E CB 1.991 31.791 29.700 0.166 0.000 1.292 235 E HN 0.303 nan 8.360 nan 0.000 0.447 236 Y N 2.048 122.444 120.300 0.160 0.000 2.597 236 Y HA 0.043 4.600 4.550 0.012 0.000 0.336 236 Y C -1.736 174.264 175.900 0.167 0.000 1.216 236 Y CA -1.606 56.572 58.100 0.130 0.000 1.463 236 Y CB -0.169 38.157 38.460 -0.223 0.000 1.303 236 Y HN 0.233 nan 8.280 nan 0.000 0.576 237 P HA -0.049 nan 4.420 nan 0.000 0.268 237 P C 0.033 177.515 177.300 0.303 0.000 1.205 237 P CA -0.034 63.205 63.100 0.231 0.000 0.771 237 P CB 1.043 32.842 31.700 0.165 0.000 0.858 238 D N 1.327 121.866 120.400 0.232 0.000 2.158 238 D HA -0.130 4.517 4.640 0.012 0.000 0.197 238 D C 1.755 178.186 176.300 0.218 0.000 0.995 238 D CA 2.067 56.197 54.000 0.218 0.000 0.846 238 D CB -0.651 40.236 40.800 0.145 0.000 0.941 238 D HN 0.510 nan 8.370 nan 0.000 0.456 239 T N -2.906 111.767 114.554 0.199 0.000 3.085 239 T HA -0.120 4.237 4.350 0.012 0.000 0.263 239 T C 0.933 175.751 174.700 0.196 0.000 1.127 239 T CA -0.196 61.999 62.100 0.158 0.000 1.103 239 T CB -0.207 68.732 68.868 0.118 0.000 0.921 239 T HN 0.206 nan 8.240 nan 0.000 0.510 240 W N 3.088 124.459 121.300 0.118 0.000 2.216 240 W HA 0.388 5.055 4.660 0.012 0.000 0.326 240 W C -0.614 176.021 176.519 0.193 0.000 1.319 240 W CA -0.862 56.564 57.345 0.136 0.000 1.213 240 W CB 0.611 30.172 29.460 0.168 0.000 1.171 240 W HN 0.067 nan 8.180 nan 0.000 0.557 241 S N 3.218 118.429 115.700 -0.814 0.000 2.573 241 S HA -0.001 4.476 4.470 0.012 0.000 0.297 241 S C 0.319 174.908 174.600 -0.019 0.000 1.280 241 S CA 0.393 58.215 58.200 -0.630 0.000 1.061 241 S CB 0.405 62.809 63.200 -1.327 0.000 0.812 241 S HN 0.449 nan 8.310 nan 0.000 0.500 242 T N 0.836 115.452 114.554 0.103 0.000 2.912 242 T HA 0.656 5.013 4.350 0.012 0.000 0.288 242 T C -2.917 171.953 174.700 0.284 0.000 1.030 242 T CA -2.069 60.157 62.100 0.210 0.000 1.020 242 T CB 1.176 70.055 68.868 0.018 0.000 1.056 242 T HN 0.352 nan 8.240 nan 0.000 0.480 243 P HA 0.252 nan 4.420 nan 0.000 0.276 243 P C 0.410 177.937 177.300 0.379 0.000 1.230 243 P CA -0.301 62.900 63.100 0.169 0.000 0.776 243 P CB 0.556 32.318 31.700 0.104 0.000 0.888 244 H N 0.579 119.802 119.070 0.254 0.000 2.457 244 H HA -0.141 4.422 4.556 0.012 0.000 0.297 244 H C 2.079 177.552 175.328 0.243 0.000 1.092 244 H CA 1.374 57.571 56.048 0.249 0.000 1.309 244 H CB -0.027 29.589 29.762 -0.243 0.000 1.382 244 H HN 0.514 nan 8.280 nan 0.000 0.535 245 S N -0.122 115.742 115.700 0.275 0.000 2.474 245 S HA -0.202 4.275 4.470 0.012 0.000 0.235 245 S C 1.819 176.557 174.600 0.229 0.000 0.997 245 S CA 0.963 59.291 58.200 0.213 0.000 0.949 245 S CB -0.255 63.027 63.200 0.136 0.000 0.766 245 S HN 0.538 nan 8.310 nan 0.000 0.517 246 Y N 0.809 121.166 120.300 0.095 0.000 2.351 246 Y HA 0.421 4.978 4.550 0.012 0.000 0.291 246 Y C 0.152 176.016 175.900 -0.060 0.000 1.153 246 Y CA -0.167 57.877 58.100 -0.093 0.000 1.193 246 Y CB 0.233 38.510 38.460 -0.306 0.000 1.187 246 Y HN 0.201 nan 8.280 nan 0.000 0.524 247 F N 1.990 122.239 119.950 0.499 0.000 2.626 247 F HA 0.273 4.807 4.527 0.012 0.000 0.353 247 F C 0.463 176.723 175.800 0.766 0.000 1.230 247 F CA -0.279 58.056 58.000 0.559 0.000 1.298 247 F CB -0.236 39.041 39.000 0.462 0.000 1.670 247 F HN -0.166 nan 8.300 nan 0.000 0.633 248 S N 2.346 118.410 115.700 0.606 0.000 2.565 248 S HA 0.539 5.016 4.470 0.012 0.000 0.276 248 S C 0.173 174.817 174.600 0.075 0.000 1.326 248 S CA -0.482 57.952 58.200 0.390 0.000 1.045 248 S CB 0.821 64.120 63.200 0.165 0.000 0.918 248 S HN 0.328 nan 8.310 nan 0.000 0.505 249 L N 1.411 122.545 121.223 -0.147 0.000 2.331 249 L HA 0.675 5.022 4.340 0.012 0.000 0.268 249 L C 0.477 176.883 176.870 -0.773 0.000 1.015 249 L CA -0.539 53.827 54.840 -0.791 0.000 0.807 249 L CB 1.941 43.079 42.059 -1.536 0.000 1.293 249 L HN 0.494 nan 8.230 nan 0.000 0.451 250 T N -0.094 113.890 114.554 -0.949 0.000 2.906 250 T HA 0.713 5.070 4.350 0.012 0.000 0.295 250 T C -1.393 172.872 174.700 -0.725 0.000 1.061 250 T CA -0.335 61.384 62.100 -0.635 0.000 1.000 250 T CB 0.871 69.572 68.868 -0.279 0.000 1.103 250 T HN 0.219 nan 8.240 nan 0.000 0.486 251 F N 1.200 121.257 119.950 0.178 0.000 2.577 251 F HA 0.670 5.204 4.527 0.012 0.000 0.318 251 F C 0.069 175.928 175.800 0.100 0.000 1.065 251 F CA -0.973 57.109 58.000 0.137 0.000 0.929 251 F CB 1.542 40.582 39.000 0.068 0.000 1.237 251 F HN 0.556 nan 8.300 nan 0.000 0.468 252 C N 3.545 122.855 119.300 0.018 0.000 2.316 252 C HA 0.825 5.292 4.460 0.012 0.000 0.324 252 C C -0.856 173.977 174.990 -0.261 0.000 1.226 252 C CA -0.525 58.244 59.018 -0.414 0.000 1.450 252 C CB -0.406 26.802 27.740 -0.886 0.000 2.123 252 C HN 0.599 nan 8.230 nan 0.000 0.454 253 V N 7.016 126.787 119.914 -0.238 0.000 2.383 253 V HA 0.465 4.591 4.120 0.012 0.000 0.275 253 V C -0.012 175.986 176.094 -0.160 0.000 1.036 253 V CA -0.006 62.197 62.300 -0.163 0.000 0.889 253 V CB 1.189 32.955 31.823 -0.095 0.000 0.985 253 V HN 0.890 nan 8.190 nan 0.000 0.459 254 Q N 3.954 123.656 119.800 -0.163 0.000 2.337 254 Q HA 0.647 4.994 4.340 0.012 0.000 0.270 254 Q C -1.895 173.949 176.000 -0.259 0.000 1.043 254 Q CA -0.621 55.032 55.803 -0.251 0.000 0.794 254 Q CB 2.447 30.937 28.738 -0.414 0.000 1.281 254 Q HN 0.543 nan 8.270 nan 0.000 0.446 255 V N 4.345 124.140 119.914 -0.198 0.000 2.293 255 V HA 0.357 4.484 4.120 0.012 0.000 0.275 255 V C -0.340 175.648 176.094 -0.177 0.000 1.021 255 V CA -0.478 61.721 62.300 -0.167 0.000 0.815 255 V CB 1.103 32.863 31.823 -0.106 0.000 1.025 255 V HN 0.796 nan 8.190 nan 0.000 0.448 256 Q N 1.804 121.477 119.800 -0.212 0.000 2.351 256 Q HA 0.668 5.015 4.340 0.012 0.000 0.273 256 Q C 0.560 176.469 176.000 -0.151 0.000 1.077 256 Q CA -0.171 55.515 55.803 -0.196 0.000 0.843 256 Q CB 2.906 31.486 28.738 -0.263 0.000 1.367 256 Q HN 0.779 nan 8.270 nan 0.000 0.449 257 G N 0.511 109.237 108.800 -0.122 0.000 3.374 257 G HA2 0.489 4.456 3.960 0.012 0.000 0.200 257 G HA3 0.489 4.456 3.960 0.012 0.000 0.200 257 G C -0.514 174.331 174.900 -0.091 0.000 1.801 257 G CA 0.314 45.357 45.100 -0.095 0.000 0.842 257 G HN 0.583 nan 8.290 nan 0.000 0.688 264 K N 1.239 121.598 120.400 -0.068 0.000 2.292 264 K HA 0.659 4.986 4.320 0.012 0.000 0.257 264 K C -1.143 175.415 176.600 -0.070 0.000 0.940 264 K CA -0.823 55.409 56.287 -0.091 0.000 0.811 264 K CB 1.883 34.305 32.500 -0.129 0.000 1.120 264 K HN 0.497 nan 8.250 nan 0.000 0.428 265 D N 2.450 122.803 120.400 -0.079 0.000 2.264 265 D HA 0.246 4.893 4.640 0.012 0.000 0.250 265 D C -0.483 175.761 176.300 -0.092 0.000 1.113 265 D CA -0.217 53.746 54.000 -0.061 0.000 0.871 265 D CB 1.013 41.782 40.800 -0.053 0.000 1.167 265 D HN 0.389 nan 8.370 nan 0.000 0.447 266 R N 1.066 121.521 120.500 -0.075 0.000 2.561 266 R HA 0.568 4.915 4.340 0.012 0.000 0.297 266 R C -1.100 175.135 176.300 -0.109 0.000 0.969 266 R CA -0.865 55.143 56.100 -0.153 0.000 0.879 266 R CB 2.181 32.371 30.300 -0.183 0.000 1.178 266 R HN 0.141 nan 8.270 nan 0.000 0.445 267 V N 4.246 124.058 119.914 -0.171 0.000 2.540 267 V HA 0.464 4.591 4.120 0.012 0.000 0.302 267 V C -0.886 175.124 176.094 -0.141 0.000 1.035 267 V CA -0.710 61.566 62.300 -0.041 0.000 0.873 267 V CB 1.588 33.431 31.823 0.034 0.000 0.992 267 V HN 0.553 nan 8.190 nan 0.000 0.428 268 F N 2.620 122.633 119.950 0.105 0.000 2.415 268 F HA 0.684 5.217 4.527 0.012 0.000 0.348 268 F C 0.530 176.435 175.800 0.176 0.000 1.119 268 F CA -0.155 57.931 58.000 0.143 0.000 1.069 268 F CB 2.020 41.094 39.000 0.123 0.000 1.124 268 F HN 0.455 nan 8.300 nan 0.000 0.472 269 T N 1.337 116.133 114.554 0.403 0.000 2.900 269 T HA 0.255 4.612 4.350 0.012 0.000 0.303 269 T C -0.039 174.911 174.700 0.418 0.000 1.142 269 T CA -0.651 61.670 62.100 0.368 0.000 1.007 269 T CB 1.355 70.437 68.868 0.356 0.000 1.156 269 T HN 0.506 nan 8.240 nan 0.000 0.490 270 D N 1.724 122.311 120.400 0.311 0.000 2.333 270 D HA 0.190 4.837 4.640 0.012 0.000 0.208 270 D C 0.540 177.078 176.300 0.397 0.000 0.984 270 D CA 0.602 54.778 54.000 0.294 0.000 0.873 270 D CB 0.391 41.292 40.800 0.167 0.000 0.935 270 D HN 0.459 nan 8.370 nan 0.000 0.521 271 K N -0.046 120.541 120.400 0.311 0.000 2.120 271 K HA 0.181 4.508 4.320 0.012 0.000 0.245 271 K C 1.107 177.718 176.600 0.017 0.000 1.024 271 K CA 0.055 56.435 56.287 0.156 0.000 0.906 271 K CB 0.657 33.186 32.500 0.048 0.000 1.051 271 K HN -0.059 nan 8.250 nan 0.000 0.491 272 T N -2.437 111.895 114.554 -0.370 0.000 3.244 272 T HA 0.098 4.455 4.350 0.012 0.000 0.254 272 T C 0.101 173.749 174.700 -1.753 0.000 1.024 272 T CA -0.513 60.823 62.100 -1.272 0.000 0.920 272 T CB -0.468 67.900 68.868 -0.833 0.000 1.042 272 T HN 0.481 nan 8.240 nan 0.000 0.572 273 S N -0.500 114.586 115.700 -1.023 0.000 2.607 273 S HA 0.888 5.365 4.470 0.012 0.000 0.273 273 S C -1.158 173.348 174.600 -0.158 0.000 1.148 273 S CA -0.732 57.059 58.200 -0.681 0.000 0.833 273 S CB 1.769 64.749 63.200 -0.366 0.000 1.130 273 S HN 0.923 nan 8.310 nan 0.000 0.470 274 A N 0.621 123.471 122.820 0.050 0.000 2.606 274 A HA 0.807 5.134 4.320 0.012 0.000 0.293 274 A C -0.747 176.889 177.584 0.087 0.000 1.082 274 A CA -0.799 51.313 52.037 0.125 0.000 0.685 274 A CB 1.417 20.557 19.000 0.233 0.000 1.284 274 A HN 0.841 nan 8.150 nan 0.000 0.408 275 T N 1.712 116.304 114.554 0.063 0.000 2.743 275 T HA 0.574 4.931 4.350 0.012 0.000 0.292 275 T C 0.090 174.814 174.700 0.040 0.000 0.972 275 T CA -0.151 61.975 62.100 0.043 0.000 0.967 275 T CB 0.491 69.376 68.868 0.028 0.000 0.926 275 T HN 1.440 nan 8.240 nan 0.000 0.459 276 V N 1.051 120.984 119.914 0.031 0.000 3.113 276 V HA 0.676 4.803 4.120 0.012 0.000 0.316 276 V C -0.522 175.574 176.094 0.003 0.000 1.125 276 V CA -1.325 60.984 62.300 0.015 0.000 1.026 276 V CB 1.682 33.508 31.823 0.005 0.000 1.080 276 V HN 0.574 nan 8.190 nan 0.000 0.444 277 I N 1.495 122.062 120.570 -0.006 0.000 2.304 277 I HA 0.277 4.454 4.170 0.012 0.000 0.291 277 I C 0.014 176.118 176.117 -0.021 0.000 1.018 277 I CA 0.015 61.308 61.300 -0.011 0.000 1.260 277 I CB 0.797 38.791 38.000 -0.011 0.000 1.390 277 I HN 0.716 nan 8.210 nan 0.000 0.475 278 c N 7.650 126.239 118.600 -0.019 0.000 2.349 278 c HA 0.259 4.836 4.570 0.012 0.000 0.348 278 c C 1.096 175.170 174.090 -0.028 0.000 1.223 278 c CA -0.657 55.656 56.329 -0.027 0.000 1.746 278 c CB -0.593 41.904 42.510 -0.022 0.000 2.360 278 c HN 0.624 nan 8.230 nan 0.000 0.533 279 R N 3.452 123.931 120.500 -0.035 0.000 2.489 279 R HA 0.049 4.396 4.340 0.012 0.000 0.287 279 R C 0.656 176.936 176.300 -0.033 0.000 1.053 279 R CA -0.056 56.024 56.100 -0.034 0.000 1.036 279 R CB 0.502 30.778 30.300 -0.041 0.000 0.966 279 R HN 0.485 nan 8.270 nan 0.000 0.432 280 K N 2.021 122.404 120.400 -0.028 0.000 2.706 280 K HA -0.011 4.316 4.320 0.012 0.000 0.217 280 K C -0.224 176.358 176.600 -0.030 0.000 1.019 280 K CA 0.524 56.795 56.287 -0.026 0.000 1.181 280 K CB -0.612 31.876 32.500 -0.021 0.000 0.940 280 K HN 0.556 nan 8.250 nan 0.000 0.491 281 N N -0.015 118.663 118.700 -0.036 0.000 2.732 281 N HA 0.238 4.985 4.740 0.012 0.000 0.230 281 N C -1.647 173.833 175.510 -0.051 0.000 1.487 281 N CA -0.092 52.934 53.050 -0.040 0.000 0.765 281 N CB 0.735 39.201 38.487 -0.036 0.000 1.384 281 N HN 0.070 nan 8.380 nan 0.000 0.530 282 A N 0.327 123.113 122.820 -0.057 0.000 2.586 282 A HA 0.705 5.032 4.320 0.012 0.000 0.290 282 A C -1.283 176.252 177.584 -0.082 0.000 1.086 282 A CA -0.602 51.390 52.037 -0.075 0.000 0.665 282 A CB 1.211 20.165 19.000 -0.077 0.000 1.279 282 A HN 0.205 nan 8.150 nan 0.000 0.423 283 S N 0.551 116.185 115.700 -0.110 0.000 2.500 283 S HA 0.722 5.199 4.470 0.012 0.000 0.301 283 S C -0.497 174.016 174.600 -0.144 0.000 1.092 283 S CA -0.705 57.426 58.200 -0.116 0.000 1.030 283 S CB 1.124 64.249 63.200 -0.124 0.000 1.031 283 S HN 0.671 nan 8.310 nan 0.000 0.483 284 I N 2.746 123.248 120.570 -0.113 0.000 2.396 284 I HA 0.323 4.500 4.170 0.012 0.000 0.289 284 I C 0.161 176.194 176.117 -0.141 0.000 1.056 284 I CA 0.001 61.230 61.300 -0.117 0.000 1.365 284 I CB 0.277 38.242 38.000 -0.058 0.000 1.407 284 I HN 0.654 nan 8.210 nan 0.000 0.509 285 S N 5.584 121.160 115.700 -0.207 0.000 2.519 285 S HA 0.672 5.149 4.470 0.012 0.000 0.309 285 S C -0.208 174.421 174.600 0.048 0.000 1.100 285 S CA -0.575 57.527 58.200 -0.163 0.000 1.059 285 S CB 2.256 65.107 63.200 -0.582 0.000 1.008 285 S HN 0.324 nan 8.310 nan 0.000 0.478 286 V N 3.545 123.509 119.914 0.082 0.000 2.628 286 V HA 0.685 4.812 4.120 0.012 0.000 0.306 286 V C -0.050 175.974 176.094 -0.117 0.000 1.045 286 V CA -0.849 61.352 62.300 -0.165 0.000 0.905 286 V CB 1.830 33.191 31.823 -0.770 0.000 0.997 286 V HN 0.828 nan 8.190 nan 0.000 0.436 287 R N 2.175 122.508 120.500 -0.278 0.000 2.626 287 R HA 0.804 5.151 4.340 0.012 0.000 0.274 287 R C -1.241 175.061 176.300 0.003 0.000 1.031 287 R CA -0.342 55.529 56.100 -0.382 0.000 0.898 287 R CB 2.123 31.704 30.300 -1.198 0.000 1.222 287 R HN 0.922 nan 8.270 nan 0.000 0.455 288 A N 2.961 125.799 122.820 0.029 0.000 2.355 288 A HA 0.576 4.903 4.320 0.012 0.000 0.324 288 A C -1.307 176.035 177.584 -0.404 0.000 1.117 288 A CA -0.558 51.367 52.037 -0.186 0.000 0.785 288 A CB 1.967 20.766 19.000 -0.335 0.000 1.254 288 A HN 0.699 nan 8.150 nan 0.000 0.453 289 Q N 0.534 119.837 119.800 -0.828 0.000 2.456 289 Q HA 0.330 4.677 4.340 0.012 0.000 0.284 289 Q C -1.505 174.009 176.000 -0.810 0.000 1.061 289 Q CA -0.690 54.514 55.803 -0.999 0.000 0.799 289 Q CB 2.033 29.679 28.738 -1.819 0.000 1.445 289 Q HN 0.846 nan 8.270 nan 0.000 0.411 290 D N 0.720 120.797 120.400 -0.538 0.000 2.487 290 D HA -0.039 4.608 4.640 0.012 0.000 0.243 290 D C 1.068 177.155 176.300 -0.354 0.000 1.154 290 D CA 0.442 54.286 54.000 -0.260 0.000 0.876 290 D CB 0.826 41.714 40.800 0.147 0.000 1.161 290 D HN 0.478 nan 8.370 nan 0.000 0.478 291 R N 2.418 122.645 120.500 -0.455 0.000 2.120 291 R HA -0.173 4.174 4.340 0.012 0.000 0.234 291 R C 0.749 176.722 176.300 -0.545 0.000 1.123 291 R CA 1.624 57.337 56.100 -0.645 0.000 0.975 291 R CB -0.025 29.689 30.300 -0.977 0.000 0.866 291 R HN 0.700 nan 8.270 nan 0.000 0.446 292 Y N -3.344 116.971 120.300 0.024 0.000 2.430 292 Y HA 0.223 4.780 4.550 0.012 0.000 0.248 292 Y C -0.387 175.581 175.900 0.114 0.000 1.108 292 Y CA -0.705 57.420 58.100 0.042 0.000 1.264 292 Y CB 0.611 39.086 38.460 0.024 0.000 1.172 292 Y HN -0.066 nan 8.280 nan 0.000 0.520 293 Y N -0.458 119.885 120.300 0.072 0.000 2.457 293 Y HA 0.403 4.960 4.550 0.012 0.000 0.343 293 Y C 0.038 175.917 175.900 -0.036 0.000 0.994 293 Y CA -1.216 56.916 58.100 0.053 0.000 1.031 293 Y CB 1.867 40.404 38.460 0.129 0.000 1.246 293 Y HN -0.312 nan 8.280 nan 0.000 0.449 294 S N 3.795 119.291 115.700 -0.339 0.000 4.069 294 S HA 0.111 4.588 4.470 0.012 0.000 0.192 294 S C 0.047 174.549 174.600 -0.163 0.000 1.441 294 S CA -0.158 57.884 58.200 -0.264 0.000 0.994 294 S CB -0.963 62.083 63.200 -0.257 0.000 1.456 294 S HN 0.642 nan 8.310 nan 0.000 0.458 295 S N 0.905 116.595 115.700 -0.017 0.000 2.607 295 S HA 0.449 4.926 4.470 0.012 0.000 0.272 295 S C 0.429 174.957 174.600 -0.119 0.000 1.166 295 S CA -0.845 57.374 58.200 0.031 0.000 1.021 295 S CB 0.142 63.436 63.200 0.156 0.000 1.113 295 S HN 0.307 nan 8.310 nan 0.000 0.531 296 S N 0.636 116.292 115.700 -0.073 0.000 2.549 296 S HA 0.169 4.646 4.470 0.012 0.000 0.279 296 S C -0.523 173.980 174.600 -0.162 0.000 1.321 296 S CA -0.409 57.750 58.200 -0.069 0.000 1.054 296 S CB -0.252 62.948 63.200 -0.002 0.000 0.899 296 S HN 0.522 nan 8.310 nan 0.000 0.497 297 W N 2.571 123.788 121.300 -0.138 0.000 2.181 297 W HA 0.223 4.890 4.660 0.011 0.000 0.335 297 W C 1.322 177.695 176.519 -0.244 0.000 1.310 297 W CA -0.299 56.907 57.345 -0.232 0.000 1.226 297 W CB 0.336 29.623 29.460 -0.288 0.000 1.155 297 W HN 0.750 nan 8.180 nan 0.000 0.565 298 S N 1.778 117.467 115.700 -0.019 0.000 2.606 298 S HA 0.140 4.617 4.470 0.012 0.000 0.257 298 S C 0.157 174.660 174.600 -0.161 0.000 1.327 298 S CA -0.824 57.321 58.200 -0.092 0.000 0.984 298 S CB 0.612 63.742 63.200 -0.118 0.000 0.941 298 S HN 0.441 nan 8.310 nan 0.000 0.576 299 E N 0.112 120.240 120.200 -0.120 0.000 2.390 299 E HA 0.136 4.493 4.350 0.012 0.000 0.261 299 E C -0.580 175.939 176.600 -0.136 0.000 1.076 299 E CA -0.072 56.260 56.400 -0.114 0.000 0.905 299 E CB 0.265 29.949 29.700 -0.026 0.000 0.984 299 E HN 0.691 nan 8.360 nan 0.000 0.427 300 W N 0.632 121.890 121.300 -0.070 0.000 2.170 300 W HA 0.225 4.892 4.660 0.012 0.000 0.342 300 W C 0.549 177.010 176.519 -0.097 0.000 1.294 300 W CA -0.179 57.102 57.345 -0.107 0.000 1.246 300 W CB 0.509 29.895 29.460 -0.123 0.000 1.156 300 W HN 0.385 nan 8.180 nan 0.000 0.572 301 A N 2.690 125.602 122.820 0.153 0.000 2.271 301 A HA 0.663 4.990 4.320 0.012 0.000 0.317 301 A C -0.544 177.069 177.584 0.049 0.000 1.245 301 A CA -0.500 51.575 52.037 0.063 0.000 0.857 301 A CB 0.711 19.712 19.000 0.002 0.000 1.175 301 A HN 0.435 nan 8.150 nan 0.000 0.512 302 S N 0.301 116.012 115.700 0.018 0.000 2.578 302 S HA 0.739 5.216 4.470 0.012 0.000 0.301 302 S C -0.868 173.713 174.600 -0.032 0.000 1.091 302 S CA -0.546 57.633 58.200 -0.035 0.000 1.032 302 S CB 1.722 64.882 63.200 -0.066 0.000 1.064 302 S HN 1.270 nan 8.310 nan 0.000 0.508 303 V N 4.254 124.140 119.914 -0.047 0.000 2.752 303 V HA 0.520 4.647 4.120 0.012 0.000 0.302 303 V C -2.643 173.424 176.094 -0.045 0.000 1.133 303 V CA -2.016 60.265 62.300 -0.032 0.000 0.919 303 V CB 2.477 34.294 31.823 -0.011 0.000 1.026 303 V HN 0.712 nan 8.190 nan 0.000 0.429 304 P HA 0.295 nan 4.420 nan 0.000 0.274 304 P C 0.132 177.411 177.300 -0.035 0.000 1.231 304 P CA -0.077 62.995 63.100 -0.045 0.000 0.790 304 P CB 0.921 32.597 31.700 -0.039 0.000 0.951 305 c N 0.000 118.577 118.600 -0.038 0.000 2.653 305 c HA 0.000 4.577 4.570 0.012 0.000 0.325 305 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 305 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 305 c HN 0.000 nan 8.230 nan 0.000 0.568