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 2v41_1_A DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 I N 1.161 121.750 120.570 0.031 0.000 2.466 3 I HA 0.656 4.828 4.170 0.004 0.000 0.289 3 I C 0.516 176.699 176.117 0.110 0.000 1.026 3 I CA -0.503 60.816 61.300 0.031 0.000 1.078 3 I CB 2.019 39.986 38.000 -0.055 0.000 1.249 3 I HN 0.854 nan 8.210 nan 0.000 0.429 4 T N 5.153 119.759 114.554 0.087 0.000 2.881 4 T HA 0.509 4.862 4.350 0.004 0.000 0.278 4 T C 0.151 174.925 174.700 0.123 0.000 0.982 4 T CA -0.826 61.333 62.100 0.098 0.000 0.989 4 T CB 1.104 70.011 68.868 0.066 0.000 1.058 4 T HN 0.497 nan 8.240 nan 0.000 0.529 5 L N 1.439 122.731 121.223 0.115 0.000 2.426 5 L HA 0.442 4.785 4.340 0.004 0.000 0.271 5 L C 1.813 178.742 176.870 0.097 0.000 1.169 5 L CA 0.630 55.542 54.840 0.121 0.000 0.836 5 L CB 0.339 42.459 42.059 0.101 0.000 1.112 5 L HN 1.224 nan 8.230 nan 0.000 0.465 6 G N 1.713 110.574 108.800 0.102 0.000 2.234 6 G HA2 -0.242 3.720 3.960 0.004 0.000 0.260 6 G HA3 -0.242 3.720 3.960 0.004 0.000 0.260 6 G C 0.291 175.239 174.900 0.082 0.000 0.987 6 G CA -0.137 45.010 45.100 0.078 0.000 0.625 6 G HN 0.641 nan 8.290 nan 0.000 0.532 7 E N 0.223 120.483 120.200 0.101 0.000 2.383 7 E HA 0.397 4.750 4.350 0.004 0.000 0.264 7 E C 0.671 177.349 176.600 0.130 0.000 1.050 7 E CA -0.366 56.090 56.400 0.093 0.000 0.896 7 E CB 1.413 31.159 29.700 0.076 0.000 0.982 7 E HN 0.154 nan 8.360 nan 0.000 0.424 8 V N 3.964 123.947 119.914 0.116 0.000 2.529 8 V HA -0.071 4.052 4.120 0.004 0.000 0.292 8 V C 0.197 176.431 176.094 0.233 0.000 1.028 8 V CA 0.246 62.647 62.300 0.167 0.000 1.074 8 V CB -0.382 31.532 31.823 0.150 0.000 0.958 8 V HN 0.479 nan 8.190 nan 0.000 0.481 9 F N 8.331 128.386 119.950 0.175 0.000 2.484 9 F HA 0.322 4.851 4.527 0.004 0.000 0.360 9 F C -1.422 174.580 175.800 0.335 0.000 1.101 9 F CA -2.035 56.097 58.000 0.220 0.000 1.251 9 F CB 0.710 39.879 39.000 0.282 0.000 1.132 9 F HN 0.370 nan 8.300 nan 0.000 0.570 10 P HA -0.072 nan 4.420 nan 0.000 0.268 10 P C -0.844 176.524 177.300 0.114 0.000 1.204 10 P CA -0.051 63.048 63.100 -0.002 0.000 0.768 10 P CB 0.483 32.100 31.700 -0.137 0.000 0.842 11 N N 3.249 121.825 118.700 -0.206 0.000 3.124 11 N HA 0.098 4.841 4.740 0.004 0.000 0.284 11 N C -0.566 174.867 175.510 -0.128 0.000 1.209 11 N CA -0.496 52.277 53.050 -0.460 0.000 1.149 11 N CB -1.175 36.824 38.487 -0.813 0.000 1.434 11 N HN 0.219 nan 8.380 nan 0.000 0.529 12 F N 0.008 119.964 119.950 0.010 0.000 2.382 12 F HA 0.492 5.021 4.527 0.004 0.000 0.331 12 F C 0.233 176.058 175.800 0.041 0.000 1.121 12 F CA -1.002 56.986 58.000 -0.019 0.000 1.183 12 F CB 0.615 39.560 39.000 -0.091 0.000 1.207 12 F HN 0.093 nan 8.300 nan 0.000 0.555 13 E N 2.044 122.400 120.200 0.260 0.000 2.175 13 E HA 0.695 5.047 4.350 0.004 0.000 0.278 13 E C -0.962 175.799 176.600 0.269 0.000 0.969 13 E CA -1.123 55.394 56.400 0.195 0.000 0.796 13 E CB 1.743 31.502 29.700 0.098 0.000 1.104 13 E HN 0.891 nan 8.360 nan 0.000 0.395 14 A N 2.866 125.840 122.820 0.257 0.000 2.572 14 A HA 0.400 4.723 4.320 0.004 0.000 0.295 14 A C -1.154 176.495 177.584 0.109 0.000 1.072 14 A CA -0.852 51.291 52.037 0.177 0.000 0.691 14 A CB 1.778 20.914 19.000 0.225 0.000 1.291 14 A HN 0.620 nan 8.150 nan 0.000 0.404 15 D N 0.255 120.693 120.400 0.063 0.000 2.377 15 D HA 0.633 5.275 4.640 0.004 0.000 0.245 15 D C 0.576 176.912 176.300 0.060 0.000 1.196 15 D CA 1.374 55.405 54.000 0.051 0.000 0.962 15 D CB 0.811 41.629 40.800 0.030 0.000 1.127 15 D HN 0.938 nan 8.370 nan 0.000 0.471 16 S N -1.845 113.891 115.700 0.059 0.000 2.703 16 S HA 0.231 4.704 4.470 0.004 0.000 0.273 16 S C 0.712 175.360 174.600 0.080 0.000 1.178 16 S CA -0.046 58.198 58.200 0.073 0.000 0.838 16 S CB 0.538 63.750 63.200 0.020 0.000 1.178 16 S HN 0.445 nan 8.310 nan 0.000 0.494 17 T N -0.621 113.986 114.554 0.088 0.000 3.051 17 T HA 0.034 4.386 4.350 0.004 0.000 0.269 17 T C 1.446 176.174 174.700 0.045 0.000 1.127 17 T CA 1.291 63.433 62.100 0.069 0.000 1.107 17 T CB -1.115 67.782 68.868 0.049 0.000 0.898 17 T HN 1.021 nan 8.240 nan 0.000 0.517 18 I N -2.128 118.468 120.570 0.044 0.000 3.927 18 I HA 0.666 4.838 4.170 0.004 0.000 0.332 18 I C 0.823 176.975 176.117 0.057 0.000 1.485 18 I CA -0.557 60.777 61.300 0.055 0.000 1.131 18 I CB -0.424 37.626 38.000 0.082 0.000 1.092 18 I HN 0.338 nan 8.210 nan 0.000 0.410 19 G N 1.656 110.486 108.800 0.050 0.000 2.757 19 G HA2 -0.167 3.795 3.960 0.004 0.000 0.638 19 G HA3 -0.167 3.795 3.960 0.004 0.000 0.638 19 G C -0.575 174.356 174.900 0.053 0.000 1.344 19 G CA -0.894 44.235 45.100 0.049 0.000 0.855 19 G HN 0.281 nan 8.290 nan 0.000 0.537 20 K N -0.787 119.645 120.400 0.053 0.000 2.527 20 K HA 0.287 4.610 4.320 0.004 0.000 0.278 20 K C 0.207 176.850 176.600 0.071 0.000 0.981 20 K CA 0.150 56.473 56.287 0.060 0.000 1.009 20 K CB 0.743 33.275 32.500 0.054 0.000 0.895 20 K HN 0.589 nan 8.250 nan 0.000 0.493 21 L N 2.227 123.498 121.223 0.081 0.000 2.385 21 L HA 0.296 4.638 4.340 0.004 0.000 0.273 21 L C -0.674 176.247 176.870 0.085 0.000 0.990 21 L CA -0.755 54.137 54.840 0.088 0.000 0.821 21 L CB 1.702 43.792 42.059 0.052 0.000 1.279 21 L HN 0.372 nan 8.230 nan 0.000 0.412 22 K N 2.758 123.207 120.400 0.081 0.000 2.240 22 K HA 0.219 4.541 4.320 0.004 0.000 0.271 22 K C 0.352 176.979 176.600 0.045 0.000 1.018 22 K CA -0.294 56.016 56.287 0.039 0.000 0.874 22 K CB 0.876 33.396 32.500 0.034 0.000 1.098 22 K HN 0.416 nan 8.250 nan 0.000 0.458 23 F N 3.913 123.684 119.950 -0.298 0.000 2.102 23 F HA -0.163 4.367 4.527 0.004 0.000 0.298 23 F C 1.423 177.290 175.800 0.111 0.000 1.105 23 F CA 1.932 59.741 58.000 -0.318 0.000 1.239 23 F CB -0.057 38.368 39.000 -0.959 0.000 0.991 23 F HN 0.810 nan 8.300 nan 0.000 0.474 24 H N -1.147 117.848 119.070 -0.124 0.000 2.457 24 H HA -0.134 4.424 4.556 0.004 0.000 0.294 24 H C 1.484 176.729 175.328 -0.137 0.000 1.064 24 H CA 0.839 56.786 56.048 -0.169 0.000 1.330 24 H CB -0.007 29.728 29.762 -0.045 0.000 1.395 24 H HN 0.276 nan 8.280 nan 0.000 0.541 25 D N 0.141 120.579 120.400 0.064 0.000 2.149 25 D HA -0.140 4.503 4.640 0.004 0.000 0.201 25 D C 1.877 178.190 176.300 0.022 0.000 0.972 25 D CA 0.624 54.642 54.000 0.032 0.000 0.835 25 D CB -0.473 40.359 40.800 0.053 0.000 0.966 25 D HN 0.472 nan 8.370 nan 0.000 0.476 26 W N 0.821 122.050 121.300 -0.118 0.000 2.418 26 W HA -0.062 4.601 4.660 0.004 0.000 0.292 26 W C 1.792 178.210 176.519 -0.170 0.000 1.213 26 W CA 0.573 57.853 57.345 -0.108 0.000 1.283 26 W CB -0.247 29.174 29.460 -0.065 0.000 1.119 26 W HN -0.070 nan 8.180 nan 0.000 0.542 27 L N 1.012 122.073 121.223 -0.270 0.000 2.044 27 L HA 0.178 4.520 4.340 0.004 0.000 0.205 27 L C 2.067 178.673 176.870 -0.440 0.000 1.075 27 L CA 2.438 56.958 54.840 -0.532 0.000 0.747 27 L CB -1.283 40.455 42.059 -0.536 0.000 0.903 27 L HN 0.351 nan 8.230 nan 0.000 0.435 28 G N -0.585 108.043 108.800 -0.287 0.000 2.528 28 G HA2 -0.420 3.543 3.960 0.004 0.000 0.262 28 G HA3 -0.420 3.543 3.960 0.004 0.000 0.262 28 G C 0.146 174.921 174.900 -0.208 0.000 1.200 28 G CA 0.334 45.306 45.100 -0.214 0.000 0.951 28 G HN 0.423 nan 8.290 nan 0.000 0.566 29 N N 0.809 119.405 118.700 -0.174 0.000 3.271 29 N HA 0.523 5.265 4.740 0.004 0.000 0.303 29 N C -0.464 174.954 175.510 -0.154 0.000 1.415 29 N CA 0.886 53.840 53.050 -0.160 0.000 1.159 29 N CB 0.494 38.913 38.487 -0.114 0.000 1.432 29 N HN 0.891 nan 8.380 nan 0.000 0.521 30 S N 0.122 115.709 115.700 -0.189 0.000 2.537 30 S HA 0.388 4.861 4.470 0.004 0.000 0.270 30 S C -1.084 173.452 174.600 -0.107 0.000 1.142 30 S CA -0.786 57.346 58.200 -0.113 0.000 0.870 30 S CB 0.283 63.407 63.200 -0.126 0.000 1.112 30 S HN 0.289 nan 8.310 nan 0.000 0.466 31 W N 2.275 123.539 121.300 -0.060 0.000 2.209 31 W HA 0.468 5.131 4.660 0.004 0.000 0.344 31 W C 1.123 177.639 176.519 -0.005 0.000 1.285 31 W CA 1.345 58.682 57.345 -0.014 0.000 1.267 31 W CB 0.392 29.870 29.460 0.029 0.000 1.167 31 W HN 0.939 nan 8.180 nan 0.000 0.574 32 G N 0.280 109.249 108.800 0.282 0.000 2.690 32 G HA2 0.621 4.583 3.960 0.004 0.000 0.293 32 G HA3 0.621 4.583 3.960 0.004 0.000 0.293 32 G C -2.207 172.889 174.900 0.327 0.000 1.399 32 G CA -0.906 44.364 45.100 0.283 0.000 0.890 32 G HN 0.283 nan 8.290 nan 0.000 0.485 33 V N 1.293 121.401 119.914 0.323 0.000 2.407 33 V HA 0.500 4.622 4.120 0.004 0.000 0.291 33 V C -0.730 175.587 176.094 0.372 0.000 1.018 33 V CA -0.723 61.755 62.300 0.297 0.000 0.842 33 V CB 1.324 33.260 31.823 0.189 0.000 0.996 33 V HN 0.696 nan 8.190 nan 0.000 0.426 34 L N 7.525 128.974 121.223 0.376 0.000 2.296 34 L HA 0.817 5.159 4.340 0.004 0.000 0.286 34 L C -0.824 176.294 176.870 0.414 0.000 1.023 34 L CA -0.112 54.938 54.840 0.350 0.000 0.812 34 L CB 0.986 43.222 42.059 0.295 0.000 1.223 34 L HN 0.586 nan 8.230 nan 0.000 0.421 35 F N 2.490 122.524 119.950 0.140 0.000 2.578 35 F HA 0.877 5.406 4.527 0.004 0.000 0.311 35 F C -0.485 175.398 175.800 0.140 0.000 1.094 35 F CA -0.757 57.309 58.000 0.111 0.000 0.923 35 F CB 1.207 40.265 39.000 0.096 0.000 1.230 35 F HN 0.545 nan 8.300 nan 0.000 0.450 36 S N 1.902 117.704 115.700 0.171 0.000 2.664 36 S HA 0.795 5.268 4.470 0.004 0.000 0.304 36 S C -1.283 173.444 174.600 0.211 0.000 1.099 36 S CA -0.475 57.775 58.200 0.083 0.000 1.003 36 S CB 1.616 64.866 63.200 0.083 0.000 1.092 36 S HN 1.205 nan 8.310 nan 0.000 0.525 37 H N -1.141 117.978 119.070 0.081 0.000 2.961 37 H HA 0.481 5.040 4.556 0.004 0.000 0.371 37 H C -3.144 172.222 175.328 0.064 0.000 1.190 37 H CA -1.857 54.262 56.048 0.118 0.000 1.138 37 H CB 0.730 30.604 29.762 0.186 0.000 1.816 37 H HN 0.306 nan 8.280 nan 0.000 0.551 38 P HA -0.065 nan 4.420 nan 0.000 0.215 38 P C 0.033 177.301 177.300 -0.054 0.000 1.153 38 P CA 1.484 64.592 63.100 0.013 0.000 0.853 38 P CB 0.333 32.068 31.700 0.058 0.000 0.788 39 R N -1.495 119.009 120.500 0.006 0.000 2.633 39 R HA 0.230 4.572 4.340 0.004 0.000 0.255 39 R C -1.629 174.584 176.300 -0.145 0.000 1.106 39 R CA -0.483 55.582 56.100 -0.058 0.000 0.959 39 R CB 0.292 30.568 30.300 -0.041 0.000 1.259 39 R HN -0.255 nan 8.270 nan 0.000 0.453 40 D N 2.821 123.009 120.400 -0.353 0.000 2.362 40 D HA 0.177 4.820 4.640 0.004 0.000 0.238 40 D C 0.202 175.933 176.300 -0.948 0.000 1.212 40 D CA 0.657 53.930 54.000 -1.211 0.000 0.902 40 D CB 0.093 40.408 40.800 -0.808 0.000 1.180 40 D HN 0.520 nan 8.370 nan 0.000 0.445 41 F N -1.967 117.061 119.950 -1.536 0.000 3.074 41 F HA -0.233 4.297 4.527 0.004 0.000 0.289 41 F C 0.557 176.208 175.800 -0.248 0.000 0.863 41 F CA 0.761 58.410 58.000 -0.585 0.000 1.121 41 F CB -2.473 36.358 39.000 -0.281 0.000 1.169 41 F HN 0.253 nan 8.300 nan 0.000 0.570 42 T N -3.040 111.444 114.554 -0.117 0.000 2.893 42 T HA 0.638 4.990 4.350 0.004 0.000 0.291 42 T C -1.431 173.347 174.700 0.130 0.000 1.028 42 T CA -1.687 60.431 62.100 0.030 0.000 0.995 42 T CB 3.125 71.997 68.868 0.006 0.000 1.051 42 T HN -0.221 nan 8.240 nan 0.000 0.470 43 P HA -0.050 nan 4.420 nan 0.000 0.214 43 P C 1.761 179.156 177.300 0.158 0.000 1.162 43 P CA 0.585 63.775 63.100 0.149 0.000 0.879 43 P CB -0.197 31.568 31.700 0.109 0.000 0.786 44 V N 0.695 120.693 119.914 0.140 0.000 2.332 44 V HA -0.222 3.900 4.120 0.004 0.000 0.248 44 V C 2.638 178.846 176.094 0.190 0.000 1.055 44 V CA 2.468 64.858 62.300 0.149 0.000 1.038 44 V CB -1.592 30.311 31.823 0.134 0.000 0.651 44 V HN 0.155 nan 8.190 nan 0.000 0.450 45 S N -0.215 115.614 115.700 0.215 0.000 2.400 45 S HA -0.212 4.261 4.470 0.004 0.000 0.232 45 S C 2.009 176.810 174.600 0.335 0.000 1.025 45 S CA 1.951 60.308 58.200 0.261 0.000 0.993 45 S CB -0.448 62.882 63.200 0.217 0.000 0.808 45 S HN 0.725 nan 8.310 nan 0.000 0.478 46 T N 2.000 116.790 114.554 0.394 0.000 2.857 46 T HA -0.091 4.262 4.350 0.004 0.000 0.266 46 T C 2.441 177.191 174.700 0.083 0.000 1.048 46 T CA 1.641 63.894 62.100 0.255 0.000 1.139 46 T CB -0.769 68.289 68.868 0.318 0.000 0.874 46 T HN 0.766 nan 8.240 nan 0.000 0.455 47 T N 1.410 116.034 114.554 0.117 0.000 2.746 47 T HA -0.097 4.255 4.350 0.004 0.000 0.267 47 T C 1.770 176.518 174.700 0.080 0.000 1.039 47 T CA 1.215 63.366 62.100 0.086 0.000 1.142 47 T CB -0.390 68.538 68.868 0.100 0.000 0.866 47 T HN 0.475 nan 8.240 nan 0.000 0.444 48 E N 0.891 121.169 120.200 0.130 0.000 2.072 48 E HA 0.035 4.388 4.350 0.004 0.000 0.190 48 E C 2.151 178.696 176.600 -0.092 0.000 0.982 48 E CA 0.814 57.300 56.400 0.143 0.000 0.803 48 E CB -0.261 29.650 29.700 0.351 0.000 0.755 48 E HN 0.324 nan 8.360 nan 0.000 0.453 49 L N 0.485 121.699 121.223 -0.015 0.000 2.201 49 L HA -0.048 4.295 4.340 0.004 0.000 0.212 49 L C 2.340 179.176 176.870 -0.057 0.000 1.105 49 L CA 1.515 56.343 54.840 -0.020 0.000 0.775 49 L CB -0.615 41.412 42.059 -0.054 0.000 0.913 49 L HN 0.161 nan 8.230 nan 0.000 0.440 50 G N -1.185 107.560 108.800 -0.093 0.000 2.403 50 G HA2 -0.272 3.691 3.960 0.004 0.000 0.216 50 G HA3 -0.272 3.691 3.960 0.004 0.000 0.216 50 G C 1.802 176.661 174.900 -0.068 0.000 1.154 50 G CA 0.494 45.545 45.100 -0.082 0.000 0.784 50 G HN 0.203 nan 8.290 nan 0.000 0.538 51 R N 0.420 120.868 120.500 -0.086 0.000 2.092 51 R HA 0.031 4.374 4.340 0.004 0.000 0.231 51 R C 2.551 178.741 176.300 -0.184 0.000 1.119 51 R CA 1.199 57.243 56.100 -0.093 0.000 0.970 51 R CB -0.845 29.432 30.300 -0.038 0.000 0.864 51 R HN 0.215 nan 8.270 nan 0.000 0.440 52 V N 0.828 120.512 119.914 -0.384 0.000 2.332 52 V HA -0.261 3.862 4.120 0.004 0.000 0.248 52 V C 2.309 178.360 176.094 -0.072 0.000 1.055 52 V CA 2.058 64.096 62.300 -0.437 0.000 1.038 52 V CB -0.468 30.861 31.823 -0.824 0.000 0.651 52 V HN 0.297 nan 8.190 nan 0.000 0.450 53 I N -0.167 120.441 120.570 0.063 0.000 2.163 53 I HA -0.345 3.827 4.170 0.004 0.000 0.243 53 I C 2.723 178.861 176.117 0.034 0.000 1.085 53 I CA 1.779 63.129 61.300 0.084 0.000 1.347 53 I CB -0.531 37.474 38.000 0.009 0.000 1.044 53 I HN 0.401 nan 8.210 nan 0.000 0.408 54 Q N 0.354 120.156 119.800 0.003 0.000 2.181 54 Q HA -0.143 4.199 4.340 0.004 0.000 0.205 54 Q C 1.982 177.999 176.000 0.028 0.000 0.980 54 Q CA 1.215 57.022 55.803 0.007 0.000 0.862 54 Q CB -0.030 28.706 28.738 -0.003 0.000 0.905 54 Q HN 0.565 nan 8.270 nan 0.000 0.429 55 L N 0.471 121.724 121.223 0.051 0.000 2.607 55 L HA 0.008 4.351 4.340 0.004 0.000 0.228 55 L C 1.845 178.843 176.870 0.214 0.000 1.123 55 L CA -0.045 54.858 54.840 0.105 0.000 0.890 55 L CB 0.013 42.167 42.059 0.158 0.000 1.103 55 L HN 0.217 nan 8.230 nan 0.000 0.468 56 E N 0.594 120.900 120.200 0.175 0.000 2.110 56 E HA -0.169 4.184 4.350 0.004 0.000 0.193 56 E C 2.098 178.814 176.600 0.193 0.000 0.988 56 E CA 1.521 58.050 56.400 0.216 0.000 0.804 56 E CB -0.681 29.114 29.700 0.158 0.000 0.745 56 E HN 0.239 nan 8.360 nan 0.000 0.458 57 G N 0.518 109.384 108.800 0.110 0.000 2.442 57 G HA2 -0.317 3.646 3.960 0.004 0.000 0.219 57 G HA3 -0.317 3.646 3.960 0.004 0.000 0.219 57 G C 0.996 175.923 174.900 0.044 0.000 1.141 57 G CA 1.095 46.234 45.100 0.066 0.000 0.763 57 G HN 0.357 nan 8.290 nan 0.000 0.554 58 D N -0.064 120.345 120.400 0.016 0.000 2.117 58 D HA -0.035 4.608 4.640 0.004 0.000 0.198 58 D C 2.049 178.253 176.300 -0.159 0.000 0.982 58 D CA 0.704 54.636 54.000 -0.114 0.000 0.828 58 D CB -0.203 40.460 40.800 -0.227 0.000 0.967 58 D HN 0.360 nan 8.370 nan 0.000 0.464 59 F N 1.156 121.092 119.950 -0.022 0.000 2.146 59 F HA -0.059 4.471 4.527 0.004 0.000 0.298 59 F C 2.292 178.092 175.800 -0.000 0.000 1.096 59 F CA 0.924 58.916 58.000 -0.013 0.000 1.275 59 F CB -0.228 38.769 39.000 -0.005 0.000 1.008 59 F HN -0.192 nan 8.300 nan 0.000 0.480 60 K N 0.915 121.430 120.400 0.192 0.000 2.032 60 K HA -0.221 4.102 4.320 0.004 0.000 0.209 60 K C 1.968 178.600 176.600 0.054 0.000 1.048 60 K CA 1.548 57.901 56.287 0.109 0.000 0.927 60 K CB -0.156 32.396 32.500 0.086 0.000 0.712 60 K HN 0.193 nan 8.250 nan 0.000 0.441 61 K N -0.000 120.414 120.400 0.023 0.000 2.218 61 K HA -0.157 4.166 4.320 0.004 0.000 0.205 61 K C 1.815 178.402 176.600 -0.022 0.000 1.046 61 K CA 1.298 57.581 56.287 -0.008 0.000 0.933 61 K CB -0.031 32.449 32.500 -0.033 0.000 0.728 61 K HN 0.181 nan 8.250 nan 0.000 0.454 62 R N -0.647 119.835 120.500 -0.030 0.000 2.362 62 R HA 0.081 4.424 4.340 0.004 0.000 0.227 62 R C 0.588 176.878 176.300 -0.016 0.000 0.905 62 R CA 0.382 56.443 56.100 -0.064 0.000 1.067 62 R CB 0.889 31.107 30.300 -0.137 0.000 1.078 62 R HN 0.255 nan 8.270 nan 0.000 0.516 63 G N 1.356 110.183 108.800 0.046 0.000 2.225 63 G HA2 -0.233 3.729 3.960 0.004 0.000 0.264 63 G HA3 -0.233 3.729 3.960 0.004 0.000 0.264 63 G C -0.141 174.848 174.900 0.148 0.000 1.060 63 G CA -0.014 45.138 45.100 0.087 0.000 0.833 63 G HN 0.138 nan 8.290 nan 0.000 0.498 64 V N 0.393 120.410 119.914 0.173 0.000 2.350 64 V HA 0.361 4.483 4.120 0.004 0.000 0.276 64 V C 0.751 176.957 176.094 0.187 0.000 1.028 64 V CA -0.704 61.743 62.300 0.246 0.000 0.860 64 V CB 1.487 33.531 31.823 0.368 0.000 0.990 64 V HN 0.365 nan 8.190 nan 0.000 0.453 65 K N 4.773 125.244 120.400 0.119 0.000 2.322 65 K HA 0.511 4.834 4.320 0.004 0.000 0.283 65 K C -0.740 176.042 176.600 0.302 0.000 1.042 65 K CA -0.117 56.223 56.287 0.088 0.000 0.958 65 K CB 0.836 33.155 32.500 -0.302 0.000 0.984 65 K HN 0.503 nan 8.250 nan 0.000 0.473 66 L N 4.284 125.712 121.223 0.342 0.000 2.325 66 L HA 0.587 4.929 4.340 0.004 0.000 0.278 66 L C -0.534 176.578 176.870 0.403 0.000 1.023 66 L CA -0.751 54.243 54.840 0.257 0.000 0.811 66 L CB 1.259 43.281 42.059 -0.062 0.000 1.249 66 L HN 0.596 nan 8.230 nan 0.000 0.431 67 I N 2.296 123.017 120.570 0.252 0.000 2.610 67 I HA 0.604 4.777 4.170 0.004 0.000 0.289 67 I C -0.594 175.294 176.117 -0.381 0.000 1.163 67 I CA -0.192 61.094 61.300 -0.024 0.000 1.044 67 I CB 1.620 39.450 38.000 -0.283 0.000 1.251 67 I HN 0.679 nan 8.210 nan 0.000 0.424 68 A N 7.139 129.627 122.820 -0.554 0.000 2.264 68 A HA 0.891 5.214 4.320 0.004 0.000 0.304 68 A C -1.327 176.028 177.584 -0.383 0.000 1.100 68 A CA -0.559 50.939 52.037 -0.898 0.000 0.839 68 A CB 1.300 19.929 19.000 -0.617 0.000 1.121 68 A HN 0.801 nan 8.150 nan 0.000 0.496 69 L N 0.668 121.715 121.223 -0.295 0.000 2.565 69 L HA 0.607 4.949 4.340 0.004 0.000 0.261 69 L C -0.321 176.380 176.870 -0.282 0.000 0.932 69 L CA -0.016 54.710 54.840 -0.190 0.000 0.878 69 L CB 2.003 43.971 42.059 -0.151 0.000 1.333 69 L HN 1.069 nan 8.230 nan 0.000 0.409 70 S N 1.661 117.223 115.700 -0.230 0.000 2.697 70 S HA 0.415 4.888 4.470 0.004 0.000 0.289 70 S C 0.170 174.722 174.600 -0.080 0.000 1.149 70 S CA -0.653 57.379 58.200 -0.280 0.000 0.850 70 S CB 1.560 64.466 63.200 -0.490 0.000 1.151 70 S HN 0.700 nan 8.310 nan 0.000 0.491 71 C N 1.573 120.812 119.300 -0.101 0.000 2.573 71 C HA 0.280 4.742 4.460 0.004 0.000 0.273 71 C C 0.661 175.599 174.990 -0.087 0.000 1.346 71 C CA -0.401 58.568 59.018 -0.082 0.000 1.702 71 C CB -2.154 25.539 27.740 -0.077 0.000 1.751 71 C HN 0.660 nan 8.230 nan 0.000 0.583 72 D N 2.122 122.465 120.400 -0.095 0.000 2.383 72 D HA 0.115 4.758 4.640 0.004 0.000 0.248 72 D C 0.004 176.103 176.300 -0.336 0.000 1.170 72 D CA 0.251 54.149 54.000 -0.170 0.000 0.977 72 D CB 0.638 41.359 40.800 -0.132 0.000 1.120 72 D HN 0.434 nan 8.370 nan 0.000 0.481 73 N N -1.416 117.111 118.700 -0.288 0.000 2.493 73 N HA 0.014 4.757 4.740 0.004 0.000 0.275 73 N C 0.772 176.045 175.510 -0.394 0.000 1.186 73 N CA -0.590 52.301 53.050 -0.265 0.000 0.978 73 N CB 0.771 39.188 38.487 -0.116 0.000 1.184 73 N HN 0.059 nan 8.380 nan 0.000 0.487 74 V N 0.311 120.089 119.914 -0.226 0.000 2.469 74 V HA -0.257 3.866 4.120 0.004 0.000 0.251 74 V C 2.291 178.389 176.094 0.006 0.000 1.064 74 V CA 2.392 64.644 62.300 -0.081 0.000 1.066 74 V CB -1.459 30.371 31.823 0.012 0.000 0.667 74 V HN 0.876 nan 8.190 nan 0.000 0.461 75 A N -0.049 122.771 122.820 -0.001 0.000 1.841 75 A HA -0.234 4.088 4.320 0.004 0.000 0.214 75 A C 2.038 179.691 177.584 0.115 0.000 1.195 75 A CA 1.850 53.920 52.037 0.056 0.000 0.611 75 A CB -0.777 18.249 19.000 0.044 0.000 0.835 75 A HN 0.492 nan 8.150 nan 0.000 0.443 76 D N -0.529 119.941 120.400 0.117 0.000 2.157 76 D HA -0.224 4.418 4.640 0.004 0.000 0.191 76 D C 1.634 178.080 176.300 0.245 0.000 1.004 76 D CA 1.953 56.102 54.000 0.249 0.000 0.854 76 D CB -0.796 40.132 40.800 0.214 0.000 0.936 76 D HN 0.768 nan 8.370 nan 0.000 0.446 77 H N 0.177 119.325 119.070 0.130 0.000 2.353 77 H HA -0.080 4.479 4.556 0.004 0.000 0.298 77 H C 2.124 177.509 175.328 0.096 0.000 1.103 77 H CA 1.114 57.251 56.048 0.149 0.000 1.293 77 H CB 0.235 30.064 29.762 0.111 0.000 1.372 77 H HN 0.133 nan 8.280 nan 0.000 0.501 78 K N 0.334 120.858 120.400 0.206 0.000 2.116 78 K HA -0.114 4.208 4.320 0.004 0.000 0.203 78 K C 2.144 178.807 176.600 0.105 0.000 1.052 78 K CA 0.782 57.134 56.287 0.109 0.000 0.952 78 K CB 0.116 32.669 32.500 0.088 0.000 0.729 78 K HN 0.345 nan 8.250 nan 0.000 0.446 79 E N 0.338 120.645 120.200 0.178 0.000 2.007 79 E HA -0.228 4.125 4.350 0.004 0.000 0.194 79 E C 1.810 178.544 176.600 0.223 0.000 0.999 79 E CA 1.201 57.745 56.400 0.240 0.000 0.811 79 E CB -0.176 29.755 29.700 0.384 0.000 0.762 79 E HN 0.340 nan 8.360 nan 0.000 0.450 80 W N 1.734 122.948 121.300 -0.143 0.000 2.331 80 W HA -0.189 4.473 4.660 0.003 0.000 0.291 80 W C 2.373 178.769 176.519 -0.205 0.000 1.214 80 W CA 1.783 58.863 57.345 -0.441 0.000 1.228 80 W CB -0.566 28.265 29.460 -1.047 0.000 1.135 80 W HN 0.029 nan 8.180 nan 0.000 0.537 81 S N 0.286 115.841 115.700 -0.241 0.000 2.420 81 S HA -0.220 4.252 4.470 0.004 0.000 0.237 81 S C 1.560 175.974 174.600 -0.311 0.000 1.023 81 S CA 1.653 59.629 58.200 -0.374 0.000 0.991 81 S CB -0.319 62.751 63.200 -0.216 0.000 0.792 81 S HN 0.316 nan 8.310 nan 0.000 0.488 82 E N 1.157 121.258 120.200 -0.166 0.000 2.208 82 E HA -0.080 4.272 4.350 0.004 0.000 0.193 82 E C 1.410 177.947 176.600 -0.105 0.000 0.988 82 E CA 0.757 57.096 56.400 -0.100 0.000 0.828 82 E CB -0.338 29.355 29.700 -0.011 0.000 0.763 82 E HN 0.512 nan 8.360 nan 0.000 0.478 83 D N 0.312 120.635 120.400 -0.129 0.000 2.123 83 D HA -0.078 4.564 4.640 0.004 0.000 0.200 83 D C 2.172 178.336 176.300 -0.227 0.000 0.976 83 D CA 0.524 54.466 54.000 -0.096 0.000 0.831 83 D CB -0.262 40.569 40.800 0.052 0.000 0.974 83 D HN -0.012 nan 8.370 nan 0.000 0.469 84 V N 1.550 121.166 119.914 -0.497 0.000 2.287 84 V HA -0.276 3.847 4.120 0.004 0.000 0.248 84 V C 2.338 178.274 176.094 -0.264 0.000 1.053 84 V CA 1.653 63.674 62.300 -0.464 0.000 1.027 84 V CB -0.440 30.956 31.823 -0.711 0.000 0.646 84 V HN 0.185 nan 8.190 nan 0.000 0.447 85 K N -0.620 119.632 120.400 -0.247 0.000 2.059 85 K HA -0.298 4.025 4.320 0.004 0.000 0.212 85 K C 2.332 178.871 176.600 -0.101 0.000 1.050 85 K CA 2.025 58.217 56.287 -0.157 0.000 0.927 85 K CB -0.757 31.661 32.500 -0.138 0.000 0.714 85 K HN 0.613 nan 8.250 nan 0.000 0.447 86 C N 1.329 120.576 119.300 -0.088 0.000 2.453 86 C HA -0.033 4.430 4.460 0.004 0.000 0.277 86 C C 2.486 177.454 174.990 -0.037 0.000 1.262 86 C CA 0.245 59.234 59.018 -0.047 0.000 1.718 86 C CB -0.994 26.730 27.740 -0.027 0.000 2.031 86 C HN 0.466 nan 8.230 nan 0.000 0.480 87 L N 1.509 122.705 121.223 -0.045 0.000 2.043 87 L HA -0.141 4.201 4.340 0.004 0.000 0.212 87 L C 2.923 179.775 176.870 -0.029 0.000 1.075 87 L CA 2.516 57.341 54.840 -0.025 0.000 0.752 87 L CB -0.671 41.375 42.059 -0.021 0.000 0.891 87 L HN 0.701 nan 8.230 nan 0.000 0.432 88 S N -0.920 114.750 115.700 -0.050 0.000 2.383 88 S HA -0.132 4.341 4.470 0.004 0.000 0.229 88 S C 1.669 176.253 174.600 -0.027 0.000 1.030 88 S CA 1.343 59.517 58.200 -0.042 0.000 1.002 88 S CB -0.345 62.819 63.200 -0.059 0.000 0.829 88 S HN 0.698 nan 8.310 nan 0.000 0.467 89 G N -0.206 108.578 108.800 -0.027 0.000 2.225 89 G HA2 -0.235 3.727 3.960 0.004 0.000 0.254 89 G HA3 -0.235 3.727 3.960 0.004 0.000 0.254 89 G C 0.085 174.973 174.900 -0.020 0.000 0.988 89 G CA 0.091 45.180 45.100 -0.019 0.000 0.625 89 G HN 0.925 nan 8.290 nan 0.000 0.527 90 V N 2.779 122.677 119.914 -0.027 0.000 2.432 90 V HA 0.508 4.630 4.120 0.004 0.000 0.275 90 V C 0.377 176.451 176.094 -0.033 0.000 1.043 90 V CA -0.928 61.357 62.300 -0.025 0.000 0.925 90 V CB 1.612 33.421 31.823 -0.023 0.000 0.985 90 V HN 0.238 nan 8.190 nan 0.000 0.466 91 K N 3.136 123.520 120.400 -0.026 0.000 2.118 91 K HA 0.793 5.116 4.320 0.004 0.000 0.264 91 K C 0.478 177.060 176.600 -0.030 0.000 1.000 91 K CA 0.265 56.535 56.287 -0.028 0.000 0.929 91 K CB 1.427 33.915 32.500 -0.019 0.000 1.021 91 K HN 1.128 nan 8.250 nan 0.000 0.463 92 G N 1.471 110.250 108.800 -0.035 0.000 2.384 92 G HA2 -0.122 3.841 3.960 0.004 0.000 0.668 92 G HA3 -0.122 3.841 3.960 0.004 0.000 0.668 92 G C -1.624 173.245 174.900 -0.051 0.000 1.280 92 G CA -0.953 44.126 45.100 -0.034 0.000 0.992 92 G HN 0.456 nan 8.290 nan 0.000 0.512 93 D N 0.921 121.293 120.400 -0.047 0.000 2.345 93 D HA 0.407 5.049 4.640 0.004 0.000 0.247 93 D C 1.307 177.548 176.300 -0.098 0.000 1.108 93 D CA -0.235 53.727 54.000 -0.063 0.000 0.894 93 D CB 0.636 41.413 40.800 -0.039 0.000 1.203 93 D HN 0.315 nan 8.370 nan 0.000 0.430 94 M N 3.403 122.911 119.600 -0.152 0.000 2.366 94 M HA -0.065 4.417 4.480 0.004 0.000 0.414 94 M C -1.433 174.750 176.300 -0.195 0.000 1.578 94 M CA -0.545 54.597 55.300 -0.264 0.000 0.892 94 M CB -0.343 32.072 32.600 -0.309 0.000 2.082 94 M HN 0.207 nan 8.290 nan 0.000 0.498 95 P HA 0.073 nan 4.420 nan 0.000 0.257 95 P C -1.212 176.156 177.300 0.113 0.000 1.281 95 P CA 0.498 63.591 63.100 -0.012 0.000 0.826 95 P CB -0.134 31.600 31.700 0.057 0.000 1.237 96 Y N -2.883 117.447 120.300 0.049 0.000 2.552 96 Y HA 0.759 5.311 4.550 0.004 0.000 0.337 96 Y C -3.224 172.694 175.900 0.030 0.000 1.094 96 Y CA -3.609 54.544 58.100 0.088 0.000 1.028 96 Y CB -0.139 38.383 38.460 0.104 0.000 1.321 96 Y HN -0.331 nan 8.280 nan 0.000 0.456 97 P HA 0.454 nan 4.420 nan 0.000 0.277 97 P C -0.791 176.516 177.300 0.012 0.000 1.240 97 P CA -0.287 62.830 63.100 0.029 0.000 0.798 97 P CB 1.281 32.932 31.700 -0.080 0.000 0.979 98 I N 1.858 122.390 120.570 -0.063 0.000 2.406 98 I HA 0.397 4.569 4.170 0.004 0.000 0.290 98 I C 0.249 176.332 176.117 -0.056 0.000 0.999 98 I CA -0.908 60.297 61.300 -0.159 0.000 1.124 98 I CB 1.244 38.982 38.000 -0.437 0.000 1.289 98 I HN 0.127 nan 8.210 nan 0.000 0.441 99 I N 4.887 125.428 120.570 -0.048 0.000 2.474 99 I HA 0.312 4.484 4.170 0.004 0.000 0.287 99 I C 0.729 176.959 176.117 0.189 0.000 1.048 99 I CA -0.125 61.201 61.300 0.044 0.000 1.383 99 I CB 1.372 39.361 38.000 -0.019 0.000 1.412 99 I HN 0.673 nan 8.210 nan 0.000 0.531 100 A N 4.334 127.247 122.820 0.156 0.000 2.310 100 A HA 0.244 4.566 4.320 0.004 0.000 0.300 100 A C -0.108 177.460 177.584 -0.027 0.000 1.269 100 A CA -0.258 51.811 52.037 0.053 0.000 0.909 100 A CB 0.030 19.004 19.000 -0.044 0.000 1.144 100 A HN 0.726 nan 8.150 nan 0.000 0.540 101 D N 2.398 122.763 120.400 -0.059 0.000 3.123 101 D HA 0.176 4.819 4.640 0.004 0.000 0.305 101 D C 0.940 177.187 176.300 -0.089 0.000 1.373 101 D CA -0.076 53.862 54.000 -0.103 0.000 0.889 101 D CB 0.067 40.780 40.800 -0.144 0.000 1.070 101 D HN 0.649 nan 8.370 nan 0.000 0.494 102 E N -0.947 119.208 120.200 -0.076 0.000 2.160 102 E HA -0.168 4.185 4.350 0.004 0.000 0.195 102 E C 1.663 178.227 176.600 -0.061 0.000 0.991 102 E CA 1.556 57.915 56.400 -0.068 0.000 0.810 102 E CB 0.070 29.733 29.700 -0.063 0.000 0.742 102 E HN 0.474 nan 8.360 nan 0.000 0.466 103 T N -1.569 112.947 114.554 -0.063 0.000 3.072 103 T HA -0.014 4.339 4.350 0.004 0.000 0.266 103 T C 0.819 175.480 174.700 -0.065 0.000 1.127 103 T CA 0.391 62.456 62.100 -0.058 0.000 1.107 103 T CB -0.008 68.826 68.868 -0.057 0.000 0.910 103 T HN 0.010 nan 8.240 nan 0.000 0.513 104 R N 0.849 121.303 120.500 -0.077 0.000 3.863 104 R HA -0.197 4.146 4.340 0.004 0.000 0.313 104 R C 1.248 177.491 176.300 -0.096 0.000 1.202 104 R CA 1.200 57.250 56.100 -0.082 0.000 0.852 104 R CB -2.394 27.869 30.300 -0.062 0.000 1.292 104 R HN 0.907 nan 8.270 nan 0.000 0.519 105 E N -0.181 119.953 120.200 -0.111 0.000 2.216 105 E HA -0.095 4.257 4.350 0.004 0.000 0.192 105 E C 1.403 177.899 176.600 -0.173 0.000 0.988 105 E CA 1.034 57.361 56.400 -0.122 0.000 0.834 105 E CB -0.088 29.550 29.700 -0.103 0.000 0.772 105 E HN 0.521 nan 8.360 nan 0.000 0.479 106 L N 0.884 121.966 121.223 -0.234 0.000 2.095 106 L HA 0.038 4.381 4.340 0.004 0.000 0.204 106 L C 2.823 179.559 176.870 -0.222 0.000 1.080 106 L CA 0.727 55.373 54.840 -0.323 0.000 0.759 106 L CB -0.502 41.260 42.059 -0.495 0.000 0.914 106 L HN 0.234 nan 8.230 nan 0.000 0.439 107 A N -0.077 122.650 122.820 -0.156 0.000 1.940 107 A HA -0.221 4.101 4.320 0.004 0.000 0.221 107 A C 2.274 179.819 177.584 -0.066 0.000 1.190 107 A CA 2.463 54.448 52.037 -0.086 0.000 0.647 107 A CB -0.837 18.122 19.000 -0.070 0.000 0.821 107 A HN 0.245 nan 8.150 nan 0.000 0.457 108 V N -0.796 119.068 119.914 -0.084 0.000 2.575 108 V HA -0.085 4.038 4.120 0.004 0.000 0.242 108 V C 2.421 178.466 176.094 -0.081 0.000 1.045 108 V CA 2.020 64.281 62.300 -0.065 0.000 1.065 108 V CB -0.325 31.462 31.823 -0.061 0.000 0.717 108 V HN 0.631 nan 8.190 nan 0.000 0.467 109 K N 0.715 121.041 120.400 -0.125 0.000 2.097 109 K HA -0.071 4.251 4.320 0.004 0.000 0.206 109 K C 1.734 178.226 176.600 -0.179 0.000 1.049 109 K CA 1.730 57.924 56.287 -0.155 0.000 0.933 109 K CB -0.322 32.055 32.500 -0.205 0.000 0.717 109 K HN 0.402 nan 8.250 nan 0.000 0.442 110 L N -0.735 120.373 121.223 -0.191 0.000 2.591 110 L HA 0.209 4.552 4.340 0.004 0.000 0.228 110 L C 0.867 177.755 176.870 0.030 0.000 1.133 110 L CA 0.350 55.076 54.840 -0.190 0.000 0.880 110 L CB -0.167 41.709 42.059 -0.305 0.000 1.033 110 L HN 0.568 nan 8.230 nan 0.000 0.450 111 G N 1.878 110.691 108.800 0.023 0.000 2.198 111 G HA2 -0.313 3.649 3.960 0.004 0.000 0.257 111 G HA3 -0.313 3.649 3.960 0.004 0.000 0.257 111 G C 0.531 175.497 174.900 0.110 0.000 1.042 111 G CA 0.606 45.745 45.100 0.065 0.000 0.791 111 G HN 0.544 nan 8.290 nan 0.000 0.502 112 M N -1.665 117.999 119.600 0.107 0.000 2.785 112 M HA 0.626 5.108 4.480 0.004 0.000 0.374 112 M C 0.055 176.392 176.300 0.062 0.000 1.221 112 M CA -0.584 54.788 55.300 0.120 0.000 0.912 112 M CB 0.853 33.579 32.600 0.209 0.000 1.355 112 M HN -0.101 nan 8.290 nan 0.000 0.513 113 V N 1.921 121.856 119.914 0.035 0.000 2.655 113 V HA 0.021 4.144 4.120 0.004 0.000 0.300 113 V C 0.488 176.599 176.094 0.027 0.000 1.044 113 V CA 0.209 62.520 62.300 0.018 0.000 1.095 113 V CB 0.741 32.567 31.823 0.004 0.000 0.952 113 V HN 0.466 nan 8.190 nan 0.000 0.485 114 D N 6.924 127.338 120.400 0.023 0.000 2.389 114 D HA 0.120 4.762 4.640 0.004 0.000 0.247 114 D C -1.297 175.014 176.300 0.019 0.000 1.128 114 D CA -1.299 52.717 54.000 0.028 0.000 0.884 114 D CB 2.014 42.831 40.800 0.028 0.000 1.194 114 D HN 0.328 nan 8.370 nan 0.000 0.441 115 P HA -0.056 nan 4.420 nan 0.000 0.221 115 P C 0.285 177.591 177.300 0.010 0.000 1.150 115 P CA 0.933 64.041 63.100 0.014 0.000 0.800 115 P CB 0.722 32.431 31.700 0.014 0.000 0.787 116 D N -1.197 119.211 120.400 0.012 0.000 2.482 116 D HA 0.045 4.688 4.640 0.004 0.000 0.251 116 D C 0.359 176.664 176.300 0.009 0.000 1.073 116 D CA 0.384 54.390 54.000 0.010 0.000 0.892 116 D CB 0.476 41.283 40.800 0.012 0.000 1.202 116 D HN 0.134 nan 8.370 nan 0.000 0.496 117 E N 1.932 122.139 120.200 0.012 0.000 2.200 117 E HA 0.420 4.773 4.350 0.004 0.000 0.283 117 E C 0.138 176.740 176.600 0.002 0.000 1.015 117 E CA 0.040 56.445 56.400 0.009 0.000 0.819 117 E CB 2.084 31.793 29.700 0.016 0.000 1.081 117 E HN 0.106 nan 8.360 nan 0.000 0.397 118 R N 0.117 120.616 120.500 -0.002 0.000 2.905 118 R HA 0.419 4.761 4.340 0.004 0.000 0.260 118 R C 0.319 176.613 176.300 -0.010 0.000 1.086 118 R CA -0.736 55.360 56.100 -0.008 0.000 0.978 118 R CB 1.315 31.611 30.300 -0.007 0.000 1.215 118 R HN 0.575 nan 8.270 nan 0.000 0.480 119 T N -1.774 112.772 114.554 -0.014 0.000 2.698 119 T HA -0.015 4.338 4.350 0.004 0.000 0.295 119 T C 1.444 176.136 174.700 -0.013 0.000 1.007 119 T CA 0.005 62.095 62.100 -0.015 0.000 0.980 119 T CB 0.722 69.578 68.868 -0.020 0.000 1.036 119 T HN 0.664 nan 8.240 nan 0.000 0.526 120 S N -0.574 115.118 115.700 -0.014 0.000 2.442 120 S HA -0.108 4.364 4.470 0.004 0.000 0.236 120 S C 1.745 176.337 174.600 -0.012 0.000 1.007 120 S CA 1.130 59.322 58.200 -0.012 0.000 0.965 120 S CB -1.350 61.842 63.200 -0.014 0.000 0.773 120 S HN 1.044 nan 8.310 nan 0.000 0.504 121 T N -3.415 111.131 114.554 -0.013 0.000 3.105 121 T HA 0.564 4.917 4.350 0.004 0.000 0.253 121 T C 1.358 176.051 174.700 -0.012 0.000 1.047 121 T CA 0.370 62.462 62.100 -0.013 0.000 0.944 121 T CB 0.109 68.969 68.868 -0.014 0.000 1.016 121 T HN 1.151 nan 8.240 nan 0.000 0.544 122 G N 1.836 110.629 108.800 -0.012 0.000 2.141 122 G HA2 -0.183 3.780 3.960 0.004 0.000 0.231 122 G HA3 -0.183 3.780 3.960 0.004 0.000 0.231 122 G C 0.018 174.910 174.900 -0.014 0.000 0.984 122 G CA -0.116 44.977 45.100 -0.011 0.000 0.660 122 G HN 0.442 nan 8.290 nan 0.000 0.525 123 M N 0.571 120.161 119.600 -0.016 0.000 2.242 123 M HA 0.332 4.815 4.480 0.004 0.000 0.344 123 M C -2.136 174.152 176.300 -0.020 0.000 1.140 123 M CA -2.497 52.791 55.300 -0.020 0.000 1.160 123 M CB -0.143 32.443 32.600 -0.024 0.000 1.491 123 M HN -0.074 nan 8.290 nan 0.000 0.459 124 P HA 0.364 nan 4.420 nan 0.000 0.271 124 P C -0.828 176.456 177.300 -0.027 0.000 1.218 124 P CA -0.100 62.986 63.100 -0.022 0.000 0.780 124 P CB 0.541 32.226 31.700 -0.024 0.000 0.901 125 L N 0.626 121.836 121.223 -0.022 0.000 2.309 125 L HA 0.564 4.906 4.340 0.004 0.000 0.261 125 L C 0.805 177.663 176.870 -0.020 0.000 1.021 125 L CA -0.919 53.904 54.840 -0.029 0.000 0.823 125 L CB 2.014 44.058 42.059 -0.025 0.000 1.366 125 L HN 0.324 nan 8.230 nan 0.000 0.423 126 T N -2.425 112.112 114.554 -0.029 0.000 2.849 126 T HA 0.356 4.709 4.350 0.004 0.000 0.284 126 T C 0.391 175.105 174.700 0.024 0.000 1.004 126 T CA -0.884 61.213 62.100 -0.005 0.000 1.021 126 T CB 1.242 70.098 68.868 -0.020 0.000 1.013 126 T HN 0.779 nan 8.240 nan 0.000 0.527 127 C N 0.877 120.208 119.300 0.052 0.000 2.638 127 C HA 0.611 5.074 4.460 0.004 0.000 0.348 127 C C 0.649 175.701 174.990 0.103 0.000 1.860 127 C CA -1.372 57.691 59.018 0.076 0.000 1.955 127 C CB -0.426 27.361 27.740 0.079 0.000 1.922 127 C HN 0.929 nan 8.230 nan 0.000 0.519 128 R N 1.241 121.819 120.500 0.129 0.000 2.408 128 R HA 0.552 4.895 4.340 0.004 0.000 0.308 128 R C -0.180 176.147 176.300 0.045 0.000 1.210 128 R CA 0.197 56.380 56.100 0.139 0.000 1.115 128 R CB 0.234 30.638 30.300 0.173 0.000 1.127 128 R HN 0.833 nan 8.270 nan 0.000 0.523 129 A N 2.494 125.324 122.820 0.016 0.000 2.312 129 A HA 0.630 4.952 4.320 0.004 0.000 0.326 129 A C -0.304 177.139 177.584 -0.236 0.000 1.172 129 A CA -0.611 51.330 52.037 -0.161 0.000 0.821 129 A CB 1.253 20.203 19.000 -0.083 0.000 1.166 129 A HN 0.382 nan 8.150 nan 0.000 0.493 130 V N 1.748 121.381 119.914 -0.468 0.000 2.588 130 V HA 0.577 4.699 4.120 0.004 0.000 0.304 130 V C -1.312 174.415 176.094 -0.612 0.000 1.042 130 V CA -0.325 61.774 62.300 -0.335 0.000 0.877 130 V CB 1.303 33.020 31.823 -0.175 0.000 0.996 130 V HN 0.711 nan 8.190 nan 0.000 0.425 131 F N 4.129 124.155 119.950 0.126 0.000 2.493 131 F HA 0.654 5.183 4.527 0.004 0.000 0.329 131 F C 0.005 175.851 175.800 0.077 0.000 1.126 131 F CA -0.736 57.319 58.000 0.092 0.000 0.937 131 F CB 1.628 40.660 39.000 0.053 0.000 1.146 131 F HN 0.215 nan 8.300 nan 0.000 0.442 132 I N 5.231 125.948 120.570 0.245 0.000 2.354 132 I HA 0.416 4.589 4.170 0.004 0.000 0.286 132 I C -0.776 175.487 176.117 0.244 0.000 1.007 132 I CA -0.498 60.961 61.300 0.265 0.000 1.167 132 I CB 1.142 39.310 38.000 0.280 0.000 1.320 132 I HN 0.439 nan 8.210 nan 0.000 0.458 133 I N 4.928 125.607 120.570 0.181 0.000 2.441 133 I HA 0.503 4.675 4.170 0.004 0.000 0.295 133 I C 0.898 176.959 176.117 -0.093 0.000 0.994 133 I CA -0.124 61.192 61.300 0.027 0.000 1.144 133 I CB 1.810 39.778 38.000 -0.054 0.000 1.314 133 I HN 0.547 nan 8.210 nan 0.000 0.445 134 G N 4.632 113.206 108.800 -0.376 0.000 2.547 134 G HA2 0.385 4.348 3.960 0.004 0.000 0.291 134 G HA3 0.385 4.348 3.960 0.004 0.000 0.291 134 G C -2.039 172.437 174.900 -0.706 0.000 1.211 134 G CA -1.165 43.342 45.100 -0.989 0.000 0.950 134 G HN 0.417 nan 8.290 nan 0.000 0.504 135 P HA -0.083 nan 4.420 nan 0.000 0.219 135 P C 1.128 178.232 177.300 -0.327 0.000 1.146 135 P CA 1.407 64.232 63.100 -0.460 0.000 0.808 135 P CB 0.126 31.593 31.700 -0.388 0.000 0.779 136 D N -0.986 119.226 120.400 -0.314 0.000 2.378 136 D HA -0.111 4.532 4.640 0.004 0.000 0.227 136 D C 0.609 176.790 176.300 -0.198 0.000 1.012 136 D CA 0.363 54.237 54.000 -0.210 0.000 0.905 136 D CB -0.587 40.117 40.800 -0.160 0.000 0.895 136 D HN -0.005 nan 8.370 nan 0.000 0.532 137 K N -1.171 119.077 120.400 -0.253 0.000 3.547 137 K HA -0.201 4.121 4.320 0.004 0.000 0.309 137 K C -0.131 176.455 176.600 -0.024 0.000 1.324 137 K CA 0.773 56.923 56.287 -0.229 0.000 0.988 137 K CB -2.133 30.102 32.500 -0.441 0.000 1.261 137 K HN 0.419 nan 8.250 nan 0.000 0.444 138 K N 0.826 121.205 120.400 -0.035 0.000 2.185 138 K HA 0.338 4.660 4.320 0.004 0.000 0.271 138 K C 0.324 176.977 176.600 0.088 0.000 1.013 138 K CA -0.815 55.504 56.287 0.054 0.000 0.943 138 K CB 0.698 33.209 32.500 0.018 0.000 0.998 138 K HN 0.005 nan 8.250 nan 0.000 0.468 139 L N 3.003 124.340 121.223 0.189 0.000 2.319 139 L HA 0.061 4.403 4.340 0.004 0.000 0.280 139 L C 0.549 177.522 176.870 0.170 0.000 1.099 139 L CA 0.569 55.543 54.840 0.223 0.000 0.828 139 L CB 0.577 42.843 42.059 0.345 0.000 1.150 139 L HN 0.515 nan 8.230 nan 0.000 0.442 140 K N 5.060 125.569 120.400 0.182 0.000 2.350 140 K HA 0.392 4.714 4.320 0.004 0.000 0.196 140 K C -0.440 176.263 176.600 0.172 0.000 1.084 140 K CA 0.279 56.676 56.287 0.183 0.000 0.967 140 K CB 0.399 33.063 32.500 0.275 0.000 0.950 140 K HN 0.614 nan 8.250 nan 0.000 0.512 141 L N 0.209 121.542 121.223 0.182 0.000 2.612 141 L HA 0.294 4.637 4.340 0.004 0.000 0.256 141 L C -1.760 175.194 176.870 0.140 0.000 0.949 141 L CA -0.337 54.585 54.840 0.138 0.000 0.867 141 L CB 2.056 44.181 42.059 0.110 0.000 1.417 141 L HN 0.130 nan 8.230 nan 0.000 0.414 142 S N 3.711 119.465 115.700 0.090 0.000 2.564 142 S HA 0.819 5.292 4.470 0.004 0.000 0.274 142 S C -0.902 173.656 174.600 -0.069 0.000 1.124 142 S CA -0.719 57.478 58.200 -0.004 0.000 0.869 142 S CB 1.935 65.202 63.200 0.113 0.000 1.105 142 S HN 0.896 nan 8.310 nan 0.000 0.472 143 I N -0.673 119.778 120.570 -0.198 0.000 2.730 143 I HA 0.776 4.948 4.170 0.004 0.000 0.298 143 I C -2.044 173.980 176.117 -0.156 0.000 1.089 143 I CA -1.393 59.818 61.300 -0.148 0.000 1.041 143 I CB 1.866 39.712 38.000 -0.256 0.000 1.235 143 I HN 0.522 nan 8.210 nan 0.000 0.423 144 L N 6.194 127.436 121.223 0.032 0.000 2.388 144 L HA 0.508 4.850 4.340 0.004 0.000 0.267 144 L C -1.133 175.906 176.870 0.283 0.000 0.995 144 L CA -0.385 54.505 54.840 0.083 0.000 0.864 144 L CB 0.923 43.026 42.059 0.073 0.000 1.216 144 L HN 0.466 nan 8.230 nan 0.000 0.430 145 Y N 4.508 124.788 120.300 -0.033 0.000 2.387 145 Y HA 0.644 5.196 4.550 0.004 0.000 0.336 145 Y C -1.957 173.946 175.900 0.005 0.000 1.067 145 Y CA -3.011 55.078 58.100 -0.018 0.000 1.114 145 Y CB 1.278 39.719 38.460 -0.031 0.000 1.208 145 Y HN 0.393 nan 8.280 nan 0.000 0.458 146 P HA 0.201 nan 4.420 nan 0.000 0.279 146 P C -0.002 177.354 177.300 0.094 0.000 1.276 146 P CA -0.156 62.992 63.100 0.080 0.000 0.801 146 P CB 1.217 32.936 31.700 0.031 0.000 1.127 147 A N 0.698 123.564 122.820 0.077 0.000 2.024 147 A HA -0.176 4.146 4.320 0.004 0.000 0.220 147 A C 1.987 179.617 177.584 0.076 0.000 1.164 147 A CA 2.622 54.709 52.037 0.083 0.000 0.643 147 A CB -2.161 16.877 19.000 0.063 0.000 0.806 147 A HN 0.706 nan 8.150 nan 0.000 0.451 148 T N -3.698 110.886 114.554 0.051 0.000 2.962 148 T HA 0.008 4.361 4.350 0.004 0.000 0.270 148 T C 0.614 175.339 174.700 0.042 0.000 1.088 148 T CA 1.561 63.684 62.100 0.037 0.000 1.127 148 T CB -0.419 68.456 68.868 0.013 0.000 0.883 148 T HN 0.236 nan 8.240 nan 0.000 0.493 149 T N 1.877 116.464 114.554 0.056 0.000 3.009 149 T HA 0.598 4.950 4.350 0.004 0.000 0.346 149 T C 0.385 175.177 174.700 0.152 0.000 1.092 149 T CA -0.733 61.396 62.100 0.048 0.000 1.080 149 T CB 1.026 69.852 68.868 -0.070 0.000 1.037 149 T HN 0.462 nan 8.240 nan 0.000 0.487 150 G N 2.618 111.503 108.800 0.141 0.000 2.491 150 G HA2 0.345 4.308 3.960 0.004 0.000 0.238 150 G HA3 0.345 4.308 3.960 0.004 0.000 0.238 150 G C 0.088 175.094 174.900 0.178 0.000 1.277 150 G CA -0.427 44.773 45.100 0.167 0.000 0.851 150 G HN 0.583 nan 8.290 nan 0.000 0.573 151 R N 0.267 120.805 120.500 0.063 0.000 2.583 151 R HA 0.231 4.573 4.340 0.004 0.000 0.268 151 R C -0.018 176.134 176.300 -0.246 0.000 1.101 151 R CA -0.659 55.316 56.100 -0.209 0.000 1.180 151 R CB 0.535 30.364 30.300 -0.785 0.000 1.128 151 R HN 0.537 nan 8.270 nan 0.000 0.568 152 N N 1.192 119.702 118.700 -0.316 0.000 2.626 152 N HA 0.100 4.843 4.740 0.004 0.000 0.242 152 N C -0.583 174.761 175.510 -0.278 0.000 1.005 152 N CA -0.259 52.693 53.050 -0.164 0.000 0.905 152 N CB 0.394 38.851 38.487 -0.051 0.000 1.128 152 N HN 0.435 nan 8.380 nan 0.000 0.512 153 F N 1.042 120.975 119.950 -0.029 0.000 2.661 153 F HA 0.056 4.585 4.527 0.004 0.000 0.298 153 F C 2.132 177.915 175.800 -0.028 0.000 1.137 153 F CA 0.326 58.312 58.000 -0.024 0.000 1.454 153 F CB 0.216 39.206 39.000 -0.017 0.000 1.103 153 F HN 0.431 nan 8.300 nan 0.000 0.577 154 S N -0.442 115.299 115.700 0.069 0.000 2.406 154 S HA -0.174 4.299 4.470 0.004 0.000 0.228 154 S C 1.945 176.527 174.600 -0.031 0.000 1.020 154 S CA 1.061 59.260 58.200 -0.002 0.000 0.965 154 S CB -0.190 63.004 63.200 -0.009 0.000 0.798 154 S HN 0.310 nan 8.310 nan 0.000 0.488 155 E N 1.790 121.968 120.200 -0.037 0.000 2.153 155 E HA -0.065 4.288 4.350 0.004 0.000 0.194 155 E C 1.632 178.211 176.600 -0.035 0.000 0.988 155 E CA 0.961 57.340 56.400 -0.035 0.000 0.811 155 E CB -0.444 29.231 29.700 -0.042 0.000 0.746 155 E HN 0.536 nan 8.360 nan 0.000 0.466 156 I N -0.073 120.473 120.570 -0.040 0.000 2.202 156 I HA -0.249 3.924 4.170 0.004 0.000 0.242 156 I C 2.278 178.396 176.117 0.002 0.000 1.091 156 I CA 0.847 62.157 61.300 0.017 0.000 1.368 156 I CB -0.222 37.851 38.000 0.121 0.000 1.058 156 I HN 0.129 nan 8.210 nan 0.000 0.410 157 L N 0.069 121.240 121.223 -0.087 0.000 2.042 157 L HA -0.237 4.106 4.340 0.004 0.000 0.210 157 L C 2.765 179.568 176.870 -0.112 0.000 1.076 157 L CA 1.354 56.060 54.840 -0.223 0.000 0.749 157 L CB -0.580 41.287 42.059 -0.320 0.000 0.893 157 L HN 0.219 nan 8.230 nan 0.000 0.432 158 R N 0.203 120.673 120.500 -0.049 0.000 2.073 158 R HA -0.160 4.183 4.340 0.004 0.000 0.234 158 R C 2.276 178.649 176.300 0.121 0.000 1.134 158 R CA 2.047 58.165 56.100 0.031 0.000 0.952 158 R CB -0.196 30.122 30.300 0.029 0.000 0.850 158 R HN 0.405 nan 8.270 nan 0.000 0.433 159 V N -1.696 118.253 119.914 0.059 0.000 2.548 159 V HA -0.101 4.022 4.120 0.004 0.000 0.249 159 V C 2.182 178.268 176.094 -0.013 0.000 1.055 159 V CA 1.289 63.617 62.300 0.047 0.000 1.065 159 V CB -0.561 31.281 31.823 0.031 0.000 0.681 159 V HN 0.227 nan 8.190 nan 0.000 0.462 160 I N 0.876 121.410 120.570 -0.060 0.000 2.163 160 I HA -0.207 3.965 4.170 0.004 0.000 0.243 160 I C 2.559 178.544 176.117 -0.220 0.000 1.085 160 I CA 2.164 63.348 61.300 -0.193 0.000 1.347 160 I CB -0.564 37.320 38.000 -0.193 0.000 1.044 160 I HN 0.295 nan 8.210 nan 0.000 0.408 161 D N 0.124 120.477 120.400 -0.078 0.000 2.123 161 D HA -0.194 4.449 4.640 0.004 0.000 0.196 161 D C 2.279 178.617 176.300 0.063 0.000 0.992 161 D CA 1.630 55.647 54.000 0.028 0.000 0.833 161 D CB -0.243 40.655 40.800 0.163 0.000 0.954 161 D HN 0.211 nan 8.370 nan 0.000 0.455 162 S N -0.152 115.571 115.700 0.038 0.000 2.353 162 S HA -0.119 4.354 4.470 0.004 0.000 0.222 162 S C 2.193 176.680 174.600 -0.188 0.000 1.035 162 S CA 0.801 58.843 58.200 -0.263 0.000 1.025 162 S CB -0.356 62.706 63.200 -0.230 0.000 0.902 162 S HN 0.182 nan 8.310 nan 0.000 0.440 163 L N 1.044 122.188 121.223 -0.132 0.000 2.017 163 L HA -0.156 4.186 4.340 0.004 0.000 0.208 163 L C 3.009 179.830 176.870 -0.082 0.000 1.073 163 L CA 1.680 56.477 54.840 -0.072 0.000 0.745 163 L CB -0.646 41.378 42.059 -0.057 0.000 0.894 163 L HN 0.433 nan 8.230 nan 0.000 0.432 164 Q N -0.464 119.178 119.800 -0.264 0.000 2.061 164 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 164 Q C 2.252 178.233 176.000 -0.032 0.000 0.984 164 Q CA 1.730 57.423 55.803 -0.184 0.000 0.846 164 Q CB -0.319 28.228 28.738 -0.319 0.000 0.902 164 Q HN 0.370 nan 8.270 nan 0.000 0.421 165 L N 0.609 121.802 121.223 -0.051 0.000 2.109 165 L HA -0.090 4.253 4.340 0.004 0.000 0.207 165 L C 2.271 179.125 176.870 -0.028 0.000 1.086 165 L CA 2.056 56.883 54.840 -0.021 0.000 0.760 165 L CB -0.508 41.538 42.059 -0.023 0.000 0.910 165 L HN 0.258 nan 8.230 nan 0.000 0.437 166 T N -3.608 110.908 114.554 -0.064 0.000 3.118 166 T HA 0.148 4.501 4.350 0.004 0.000 0.260 166 T C 1.665 176.377 174.700 0.019 0.000 1.139 166 T CA 0.549 62.619 62.100 -0.050 0.000 1.085 166 T CB -0.393 68.413 68.868 -0.104 0.000 0.934 166 T HN 0.321 nan 8.240 nan 0.000 0.518 167 A N 1.272 124.129 122.820 0.062 0.000 2.072 167 A HA 0.142 4.464 4.320 0.004 0.000 0.216 167 A C 2.299 179.932 177.584 0.081 0.000 1.156 167 A CA 0.468 52.566 52.037 0.102 0.000 0.701 167 A CB -0.284 18.838 19.000 0.202 0.000 0.816 167 A HN 0.583 nan 8.150 nan 0.000 0.458 168 Q N -0.675 119.165 119.800 0.067 0.000 2.259 168 Q HA 0.116 4.458 4.340 0.004 0.000 0.201 168 Q C -0.109 175.926 176.000 0.057 0.000 0.938 168 Q CA 0.609 56.447 55.803 0.058 0.000 0.872 168 Q CB 0.259 29.029 28.738 0.055 0.000 0.971 168 Q HN 0.176 nan 8.270 nan 0.000 0.494 169 K N 0.621 121.060 120.400 0.066 0.000 2.435 169 K HA 0.313 4.635 4.320 0.004 0.000 0.251 169 K C -0.735 175.936 176.600 0.118 0.000 0.954 169 K CA -0.518 55.834 56.287 0.109 0.000 0.820 169 K CB 1.470 34.064 32.500 0.157 0.000 1.292 169 K HN -0.106 nan 8.250 nan 0.000 0.436 170 K N 1.391 121.910 120.400 0.198 0.000 3.216 170 K HA 0.125 4.447 4.320 0.004 0.000 0.277 170 K C 0.441 177.117 176.600 0.126 0.000 1.246 170 K CA -0.162 56.228 56.287 0.172 0.000 1.227 170 K CB -0.538 32.083 32.500 0.203 0.000 1.487 170 K HN 0.382 nan 8.250 nan 0.000 0.341 171 V N -3.196 116.733 119.914 0.025 0.000 3.102 171 V HA 0.918 5.040 4.120 0.004 0.000 0.312 171 V C -0.989 175.025 176.094 -0.133 0.000 1.135 171 V CA -1.242 60.992 62.300 -0.109 0.000 1.022 171 V CB 1.961 33.702 31.823 -0.137 0.000 1.056 171 V HN 0.176 nan 8.190 nan 0.000 0.436 172 A N 1.296 124.002 122.820 -0.190 0.000 2.449 172 A HA 0.860 5.183 4.320 0.004 0.000 0.302 172 A C -0.094 177.311 177.584 -0.298 0.000 1.048 172 A CA -0.088 51.826 52.037 -0.206 0.000 0.708 172 A CB 1.647 20.564 19.000 -0.139 0.000 1.274 172 A HN 1.812 nan 8.150 nan 0.000 0.410 173 T N 1.574 115.887 114.554 -0.402 0.000 2.771 173 T HA 0.665 5.017 4.350 0.004 0.000 0.291 173 T C -1.891 172.674 174.700 -0.226 0.000 0.954 173 T CA -1.266 60.489 62.100 -0.575 0.000 1.045 173 T CB 0.758 68.932 68.868 -1.156 0.000 0.917 173 T HN 0.496 nan 8.240 nan 0.000 0.484 174 P HA 0.381 nan 4.420 nan 0.000 0.279 174 P C -0.129 177.228 177.300 0.095 0.000 1.282 174 P CA -0.688 62.426 63.100 0.024 0.000 0.788 174 P CB 0.254 31.999 31.700 0.074 0.000 1.139 175 A N 0.887 123.755 122.820 0.080 0.000 2.580 175 A HA 0.000 4.323 4.320 0.004 0.000 0.244 175 A C 0.668 178.325 177.584 0.122 0.000 1.045 175 A CA 0.787 52.876 52.037 0.087 0.000 0.761 175 A CB -1.222 17.818 19.000 0.066 0.000 0.962 175 A HN 0.687 nan 8.150 nan 0.000 0.512 176 D N -0.645 119.828 120.400 0.122 0.000 3.076 176 D HA -0.176 4.467 4.640 0.004 0.000 0.218 176 D C -0.189 176.199 176.300 0.148 0.000 1.156 176 D CA 1.636 55.701 54.000 0.108 0.000 0.921 176 D CB -1.806 39.033 40.800 0.066 0.000 1.113 176 D HN 0.860 nan 8.370 nan 0.000 0.418 177 W N 1.818 123.119 121.300 0.001 0.000 2.223 177 W HA 0.211 4.873 4.660 0.004 0.000 0.334 177 W C 0.216 176.727 176.519 -0.013 0.000 1.334 177 W CA 0.465 57.809 57.345 -0.002 0.000 1.246 177 W CB 0.543 30.001 29.460 -0.003 0.000 1.184 177 W HN -0.151 nan 8.180 nan 0.000 0.563 178 Q N 6.768 126.119 119.800 -0.748 0.000 2.342 178 Q HA 0.329 4.671 4.340 0.004 0.000 0.267 178 Q C -2.234 172.841 176.000 -1.542 0.000 1.038 178 Q CA -2.350 52.923 55.803 -0.884 0.000 0.832 178 Q CB 1.398 29.867 28.738 -0.449 0.000 1.323 178 Q HN 0.283 nan 8.270 nan 0.000 0.448 179 P HA 0.003 nan 4.420 nan 0.000 0.260 179 P C 0.567 177.569 177.300 -0.496 0.000 1.172 179 P CA 1.253 63.770 63.100 -0.971 0.000 0.760 179 P CB 0.309 31.739 31.700 -0.449 0.000 0.773 180 G N 1.885 110.525 108.800 -0.267 0.000 2.211 180 G HA2 -0.151 3.812 3.960 0.004 0.000 0.201 180 G HA3 -0.151 3.812 3.960 0.004 0.000 0.201 180 G C -0.047 174.809 174.900 -0.075 0.000 0.997 180 G CA -0.422 44.613 45.100 -0.108 0.000 0.652 180 G HN 0.469 nan 8.290 nan 0.000 0.500 181 D N 0.766 121.069 120.400 -0.161 0.000 2.348 181 D HA 0.538 5.180 4.640 0.004 0.000 0.249 181 D C 1.159 177.606 176.300 0.246 0.000 1.110 181 D CA -0.403 53.585 54.000 -0.021 0.000 0.967 181 D CB 0.499 41.225 40.800 -0.125 0.000 1.139 181 D HN 0.651 nan 8.370 nan 0.000 0.466 182 R N -0.319 120.316 120.500 0.224 0.000 2.490 182 R HA 0.514 4.857 4.340 0.004 0.000 0.278 182 R C -0.551 175.935 176.300 0.311 0.000 1.069 182 R CA -0.552 55.697 56.100 0.249 0.000 1.080 182 R CB 0.090 30.494 30.300 0.173 0.000 1.030 182 R HN 0.276 nan 8.270 nan 0.000 0.491 183 C N 1.922 121.319 119.300 0.162 0.000 2.354 183 C HA 0.580 5.043 4.460 0.004 0.000 0.381 183 C C 0.075 175.014 174.990 -0.084 0.000 1.240 183 C CA -0.990 58.015 59.018 -0.021 0.000 2.089 183 C CB 1.319 28.971 27.740 -0.147 0.000 2.234 183 C HN 0.740 nan 8.230 nan 0.000 0.544 184 M N 1.462 120.947 119.600 -0.191 0.000 2.363 184 M HA 0.398 4.880 4.480 0.004 0.000 0.343 184 M C -0.438 175.692 176.300 -0.285 0.000 1.165 184 M CA -0.579 54.563 55.300 -0.263 0.000 1.046 184 M CB 0.952 33.402 32.600 -0.249 0.000 1.648 184 M HN 0.367 nan 8.290 nan 0.000 0.452 185 V N 3.578 123.296 119.914 -0.327 0.000 2.530 185 V HA 0.206 4.328 4.120 0.004 0.000 0.282 185 V C 0.524 176.523 176.094 -0.159 0.000 1.048 185 V CA -0.955 61.137 62.300 -0.346 0.000 0.997 185 V CB 0.928 32.520 31.823 -0.385 0.000 0.987 185 V HN 0.735 nan 8.190 nan 0.000 0.477 186 V N 4.422 124.281 119.914 -0.090 0.000 2.788 186 V HA 0.156 4.279 4.120 0.004 0.000 0.307 186 V C -0.985 175.102 176.094 -0.013 0.000 1.069 186 V CA -0.644 61.630 62.300 -0.042 0.000 1.173 186 V CB 0.122 31.937 31.823 -0.013 0.000 0.925 186 V HN 0.767 nan 8.190 nan 0.000 0.492 187 P HA 0.034 nan 4.420 nan 0.000 0.223 187 P C 1.533 178.844 177.300 0.019 0.000 1.151 187 P CA 1.646 64.754 63.100 0.013 0.000 0.787 187 P CB -0.050 31.644 31.700 -0.009 0.000 0.788 188 G N 0.301 109.109 108.800 0.014 0.000 2.471 188 G HA2 -0.091 3.871 3.960 0.004 0.000 0.219 188 G HA3 -0.091 3.871 3.960 0.004 0.000 0.219 188 G C 0.597 175.516 174.900 0.033 0.000 1.125 188 G CA 0.058 45.169 45.100 0.019 0.000 0.775 188 G HN 0.198 nan 8.290 nan 0.000 0.548 189 V N 2.489 122.431 119.914 0.047 0.000 2.485 189 V HA 0.198 4.321 4.120 0.004 0.000 0.287 189 V C 1.028 177.159 176.094 0.062 0.000 1.022 189 V CA -0.287 62.054 62.300 0.069 0.000 1.067 189 V CB 0.610 32.505 31.823 0.120 0.000 0.967 189 V HN 0.486 nan 8.190 nan 0.000 0.479 190 S N 5.017 120.748 115.700 0.051 0.000 2.587 190 S HA 0.280 4.753 4.470 0.004 0.000 0.260 190 S C 1.455 176.087 174.600 0.053 0.000 1.353 190 S CA -0.013 58.213 58.200 0.044 0.000 0.995 190 S CB 0.923 64.142 63.200 0.032 0.000 0.912 190 S HN 1.001 nan 8.310 nan 0.000 0.568 191 A N 0.083 122.930 122.820 0.044 0.000 1.930 191 A HA -0.080 4.243 4.320 0.004 0.000 0.217 191 A C 2.123 179.734 177.584 0.045 0.000 1.175 191 A CA 1.605 53.669 52.037 0.045 0.000 0.627 191 A CB -0.963 18.058 19.000 0.035 0.000 0.815 191 A HN 0.976 nan 8.150 nan 0.000 0.443 192 E N -0.732 119.489 120.200 0.034 0.000 2.230 192 E HA -0.113 4.239 4.350 0.004 0.000 0.192 192 E C 1.949 178.563 176.600 0.023 0.000 0.987 192 E CA 0.665 57.080 56.400 0.026 0.000 0.841 192 E CB -0.042 29.668 29.700 0.017 0.000 0.783 192 E HN 0.716 nan 8.360 nan 0.000 0.481 193 E N -0.044 120.173 120.200 0.029 0.000 2.046 193 E HA -0.142 4.211 4.350 0.004 0.000 0.190 193 E C 1.980 178.599 176.600 0.032 0.000 0.982 193 E CA 0.754 57.165 56.400 0.018 0.000 0.800 193 E CB -0.040 29.674 29.700 0.023 0.000 0.756 193 E HN 0.299 nan 8.360 nan 0.000 0.449 194 A N 1.681 124.564 122.820 0.105 0.000 1.917 194 A HA -0.247 4.075 4.320 0.004 0.000 0.219 194 A C 2.014 179.705 177.584 0.179 0.000 1.182 194 A CA 1.805 53.980 52.037 0.231 0.000 0.633 194 A CB -0.422 18.707 19.000 0.215 0.000 0.819 194 A HN 0.125 nan 8.150 nan 0.000 0.448 195 K N -1.048 119.410 120.400 0.097 0.000 2.147 195 K HA -0.100 4.223 4.320 0.004 0.000 0.205 195 K C 2.033 178.644 176.600 0.019 0.000 1.049 195 K CA 1.713 58.039 56.287 0.065 0.000 0.936 195 K CB -0.323 32.203 32.500 0.044 0.000 0.722 195 K HN 0.528 nan 8.250 nan 0.000 0.446 196 T N 1.429 115.974 114.554 -0.015 0.000 2.857 196 T HA -0.027 4.326 4.350 0.004 0.000 0.266 196 T C 1.791 176.410 174.700 -0.135 0.000 1.048 196 T CA 0.906 62.973 62.100 -0.056 0.000 1.139 196 T CB 0.012 68.849 68.868 -0.052 0.000 0.874 196 T HN 0.102 nan 8.240 nan 0.000 0.455 197 L N -0.988 120.082 121.223 -0.255 0.000 2.249 197 L HA 0.265 4.607 4.340 0.004 0.000 0.207 197 L C -0.134 176.296 176.870 -0.734 0.000 1.090 197 L CA 0.576 55.064 54.840 -0.586 0.000 0.802 197 L CB 0.163 41.648 42.059 -0.957 0.000 0.947 197 L HN 0.176 nan 8.230 nan 0.000 0.453 198 F N -0.615 119.345 119.950 0.016 0.000 2.564 198 F HA 0.353 4.883 4.527 0.004 0.000 0.368 198 F C -1.877 173.936 175.800 0.022 0.000 1.127 198 F CA -2.161 55.852 58.000 0.022 0.000 1.170 198 F CB 0.348 39.363 39.000 0.026 0.000 1.397 198 F HN -0.234 nan 8.300 nan 0.000 0.493 199 P HA -0.078 nan 4.420 nan 0.000 0.219 199 P C 0.818 178.170 177.300 0.085 0.000 1.150 199 P CA 1.150 64.299 63.100 0.082 0.000 0.814 199 P CB 0.350 32.078 31.700 0.046 0.000 0.787 200 N N -0.647 118.114 118.700 0.102 0.000 2.322 200 N HA 0.086 4.828 4.740 0.004 0.000 0.216 200 N C 0.353 175.918 175.510 0.091 0.000 1.144 200 N CA -0.067 53.032 53.050 0.082 0.000 0.830 200 N CB -0.224 38.306 38.487 0.072 0.000 1.034 200 N HN 0.268 nan 8.380 nan 0.000 0.484 201 M N 1.443 121.113 119.600 0.116 0.000 2.238 201 M HA 0.003 4.485 4.480 0.004 0.000 0.350 201 M C 0.303 176.650 176.300 0.078 0.000 1.321 201 M CA 0.273 55.635 55.300 0.103 0.000 1.097 201 M CB 0.561 33.236 32.600 0.125 0.000 1.713 201 M HN 0.053 nan 8.290 nan 0.000 0.455 202 E N 4.647 124.902 120.200 0.091 0.000 2.156 202 E HA 0.409 4.761 4.350 0.004 0.000 0.279 202 E C -1.709 174.960 176.600 0.115 0.000 0.965 202 E CA -0.868 55.583 56.400 0.086 0.000 0.789 202 E CB 1.295 31.030 29.700 0.058 0.000 1.098 202 E HN 0.590 nan 8.360 nan 0.000 0.397 203 V N 5.313 125.264 119.914 0.062 0.000 2.348 203 V HA 0.208 4.331 4.120 0.004 0.000 0.270 203 V C 0.155 176.264 176.094 0.025 0.000 1.037 203 V CA -0.627 61.690 62.300 0.028 0.000 0.872 203 V CB 0.822 32.645 31.823 0.001 0.000 1.002 203 V HN 0.651 nan 8.190 nan 0.000 0.464 204 K N 4.246 124.669 120.400 0.038 0.000 2.273 204 K HA 0.578 4.901 4.320 0.004 0.000 0.287 204 K C 0.510 177.077 176.600 -0.055 0.000 1.089 204 K CA -0.392 55.912 56.287 0.028 0.000 0.909 204 K CB 0.695 33.275 32.500 0.134 0.000 1.123 204 K HN 0.863 nan 8.250 nan 0.000 0.473 205 A N 3.518 126.313 122.820 -0.041 0.000 2.580 205 A HA 0.117 4.440 4.320 0.004 0.000 0.244 205 A C 0.081 177.631 177.584 -0.056 0.000 1.045 205 A CA -0.093 51.913 52.037 -0.051 0.000 0.761 205 A CB -0.297 18.688 19.000 -0.025 0.000 0.962 205 A HN 0.582 nan 8.150 nan 0.000 0.512 206 V N 0.822 120.690 119.914 -0.076 0.000 2.960 206 V HA 0.596 4.719 4.120 0.004 0.000 0.315 206 V C -1.838 174.250 176.094 -0.010 0.000 1.087 206 V CA -1.747 60.524 62.300 -0.048 0.000 0.982 206 V CB 1.149 32.922 31.823 -0.083 0.000 1.039 206 V HN 0.592 nan 8.190 nan 0.000 0.437 207 P HA -0.154 nan 4.420 nan 0.000 0.217 207 P C 1.737 179.053 177.300 0.028 0.000 1.148 207 P CA 2.050 65.161 63.100 0.019 0.000 0.828 207 P CB 0.062 31.776 31.700 0.024 0.000 0.783 208 S N -1.736 113.992 115.700 0.047 0.000 2.515 208 S HA 0.115 4.587 4.470 0.004 0.000 0.231 208 S C 1.797 176.428 174.600 0.052 0.000 0.987 208 S CA 0.781 59.018 58.200 0.062 0.000 0.936 208 S CB -1.295 61.971 63.200 0.109 0.000 0.766 208 S HN 0.320 nan 8.310 nan 0.000 0.528 209 G N 1.016 109.834 108.800 0.031 0.000 2.184 209 G HA2 -0.279 3.683 3.960 0.004 0.000 0.264 209 G HA3 -0.279 3.683 3.960 0.004 0.000 0.264 209 G C 0.047 174.964 174.900 0.028 0.000 0.975 209 G CA 0.546 45.658 45.100 0.020 0.000 0.642 209 G HN 0.630 nan 8.290 nan 0.000 0.536 210 K N -0.256 120.181 120.400 0.062 0.000 2.107 210 K HA 0.530 4.853 4.320 0.004 0.000 0.251 210 K C 1.117 177.702 176.600 -0.026 0.000 1.012 210 K CA -0.022 56.327 56.287 0.104 0.000 0.920 210 K CB 1.114 33.797 32.500 0.305 0.000 1.033 210 K HN 0.285 nan 8.250 nan 0.000 0.478 211 G N 0.986 109.794 108.800 0.014 0.000 3.899 211 G HA2 0.031 3.994 3.960 0.004 0.000 0.293 211 G HA3 0.031 3.994 3.960 0.004 0.000 0.293 211 G C 0.572 175.437 174.900 -0.058 0.000 1.054 211 G CA -0.293 44.771 45.100 -0.060 0.000 0.846 211 G HN 0.705 nan 8.290 nan 0.000 0.525 212 Y N -1.447 118.836 120.300 -0.029 0.000 2.475 212 Y HA 0.358 4.911 4.550 0.004 0.000 0.289 212 Y C 1.012 176.856 175.900 -0.094 0.000 1.121 212 Y CA -0.723 57.345 58.100 -0.052 0.000 1.257 212 Y CB 0.121 38.553 38.460 -0.048 0.000 1.026 212 Y HN 0.039 nan 8.280 nan 0.000 0.555 213 L N 3.681 124.586 121.223 -0.531 0.000 2.399 213 L HA 0.324 4.666 4.340 0.004 0.000 0.257 213 L C -0.692 176.000 176.870 -0.298 0.000 1.236 213 L CA -0.313 54.273 54.840 -0.424 0.000 1.144 213 L CB -0.739 41.017 42.059 -0.505 0.000 1.379 213 L HN 0.169 nan 8.230 nan 0.000 0.414 214 R N 3.274 123.601 120.500 -0.289 0.000 2.437 214 R HA 0.445 4.788 4.340 0.004 0.000 0.310 214 R C -1.390 174.738 176.300 -0.287 0.000 0.955 214 R CA -0.660 55.331 56.100 -0.182 0.000 0.851 214 R CB 1.567 31.796 30.300 -0.119 0.000 1.161 214 R HN 0.244 nan 8.270 nan 0.000 0.446 215 Y N 0.123 120.366 120.300 -0.096 0.000 2.446 215 Y HA 0.398 4.950 4.550 0.004 0.000 0.338 215 Y C 0.635 176.463 175.900 -0.119 0.000 1.055 215 Y CA -0.614 57.428 58.100 -0.097 0.000 1.101 215 Y CB 2.512 40.943 38.460 -0.048 0.000 1.221 215 Y HN 0.366 nan 8.280 nan 0.000 0.460 216 T N 4.354 118.919 114.554 0.018 0.000 2.937 216 T HA 0.438 4.790 4.350 0.004 0.000 0.297 216 T C -3.042 171.698 174.700 0.067 0.000 0.991 216 T CA -2.472 59.622 62.100 -0.010 0.000 0.990 216 T CB 0.833 69.554 68.868 -0.244 0.000 0.991 216 T HN 0.202 nan 8.240 nan 0.000 0.440 217 P HA 0.027 nan 4.420 nan 0.000 0.260 217 P C -0.347 177.022 177.300 0.115 0.000 1.172 217 P CA 0.130 63.285 63.100 0.093 0.000 0.760 217 P CB 0.162 31.906 31.700 0.072 0.000 0.773 218 Q N 5.084 124.964 119.800 0.134 0.000 3.042 218 Q HA -0.108 4.235 4.340 0.004 0.000 0.358 218 Q C -1.875 174.213 176.000 0.147 0.000 1.064 218 Q CA -0.678 55.225 55.803 0.167 0.000 1.188 218 Q CB -0.393 28.460 28.738 0.191 0.000 0.967 218 Q HN 0.331 nan 8.270 nan 0.000 0.414 219 P HA -0.068 nan 4.420 nan 0.000 0.267 219 P C -1.093 176.288 177.300 0.134 0.000 1.200 219 P CA -0.203 63.015 63.100 0.197 0.000 0.772 219 P CB 0.492 32.372 31.700 0.299 0.000 0.855 220 K N 2.032 122.494 120.400 0.103 0.000 2.547 220 K HA 0.009 4.332 4.320 0.004 0.000 0.275 220 K C -0.304 176.338 176.600 0.069 0.000 1.001 220 K CA 1.149 57.477 56.287 0.068 0.000 1.111 220 K CB -0.438 32.087 32.500 0.042 0.000 0.832 220 K HN 0.387 nan 8.250 nan 0.000 0.485 221 S N 0.000 115.736 115.700 0.059 0.000 2.498 221 S HA 0.000 4.473 4.470 0.004 0.000 0.327 221 S CA 0.000 58.235 58.200 0.058 0.000 1.107 221 S CB 0.000 63.241 63.200 0.069 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517