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 1wc7_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAI MAASPGEKVT ITcSATSXGV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE TSNLASAVPA RFSGSGSGTS YSLTISRMEA EDAATYYcQQ RSTYPFTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 3.061 123.640 120.570 0.015 0.000 2.363 2 I HA 0.109 4.237 4.170 -0.069 0.000 0.292 2 I C 0.770 176.889 176.117 0.004 0.000 1.075 2 I CA -0.181 61.121 61.300 0.004 0.000 1.333 2 I CB 0.627 38.620 38.000 -0.011 0.000 1.415 2 I HN 0.385 nan 8.210 nan 0.000 0.502 3 E N 8.150 128.356 120.200 0.009 0.000 2.259 3 E HA 0.519 4.827 4.350 -0.069 0.000 0.281 3 E C -1.507 175.102 176.600 0.014 0.000 1.027 3 E CA -0.493 55.916 56.400 0.016 0.000 0.838 3 E CB 1.080 30.793 29.700 0.020 0.000 1.066 3 E HN 0.528 nan 8.360 nan 0.000 0.401 4 L N 4.197 125.431 121.223 0.018 0.000 2.349 4 L HA 0.456 4.755 4.340 -0.069 0.000 0.278 4 L C -0.569 176.327 176.870 0.043 0.000 0.996 4 L CA -0.887 53.963 54.840 0.017 0.000 0.825 4 L CB 2.068 44.117 42.059 -0.017 0.000 1.243 4 L HN 0.618 nan 8.230 nan 0.000 0.412 5 T N -0.330 114.253 114.554 0.049 0.000 2.771 5 T HA 0.531 4.839 4.350 -0.069 0.000 0.281 5 T C -0.372 174.378 174.700 0.082 0.000 0.982 5 T CA -0.901 61.238 62.100 0.066 0.000 0.978 5 T CB 1.490 70.392 68.868 0.058 0.000 0.930 5 T HN 0.480 nan 8.240 nan 0.000 0.447 6 Q N 1.710 121.574 119.800 0.106 0.000 2.230 6 Q HA 0.617 4.915 4.340 -0.069 0.000 0.253 6 Q C -0.244 175.831 176.000 0.125 0.000 0.919 6 Q CA -0.809 55.076 55.803 0.138 0.000 0.908 6 Q CB 1.694 30.540 28.738 0.180 0.000 1.245 6 Q HN 0.887 nan 8.270 nan 0.000 0.437 7 S N 1.812 117.592 115.700 0.134 0.000 2.547 7 S HA 0.692 5.121 4.470 -0.069 0.000 0.281 7 S C -2.746 171.919 174.600 0.107 0.000 1.118 7 S CA -1.405 56.857 58.200 0.104 0.000 0.947 7 S CB 1.883 65.132 63.200 0.081 0.000 1.053 7 S HN 0.345 nan 8.310 nan 0.000 0.482 8 P HA 0.404 nan 4.420 nan 0.000 0.278 8 P C 0.703 178.049 177.300 0.077 0.000 1.266 8 P CA -0.538 62.603 63.100 0.068 0.000 0.807 8 P CB 1.023 32.753 31.700 0.050 0.000 1.094 9 A N 0.678 123.536 122.820 0.064 0.000 1.929 9 A HA 0.306 4.585 4.320 -0.069 0.000 0.216 9 A C 1.389 179.005 177.584 0.054 0.000 1.176 9 A CA 2.171 54.246 52.037 0.063 0.000 0.628 9 A CB -1.057 17.974 19.000 0.051 0.000 0.816 9 A HN 0.689 nan 8.150 nan 0.000 0.444 10 I N -1.622 118.974 120.570 0.043 0.000 3.095 10 I HA 0.819 4.948 4.170 -0.069 0.000 0.310 10 I C -0.642 175.497 176.117 0.036 0.000 1.196 10 I CA -0.880 60.442 61.300 0.037 0.000 0.985 10 I CB 1.276 39.289 38.000 0.020 0.000 1.250 10 I HN 0.747 nan 8.210 nan 0.000 0.446 11 M N 2.750 122.375 119.600 0.041 0.000 2.635 11 M HA 0.762 5.200 4.480 -0.069 0.000 0.283 11 M C -0.986 175.350 176.300 0.059 0.000 1.014 11 M CA -0.459 54.866 55.300 0.042 0.000 0.850 11 M CB 1.230 33.851 32.600 0.036 0.000 1.798 11 M HN 2.351 nan 8.290 nan 0.000 0.552 12 A N 2.277 125.135 122.820 0.064 0.000 2.328 12 A HA 0.930 5.208 4.320 -0.069 0.000 0.318 12 A C -0.276 177.359 177.584 0.085 0.000 1.347 12 A CA -0.090 52.006 52.037 0.098 0.000 0.842 12 A CB 0.493 19.570 19.000 0.129 0.000 1.148 12 A HN 1.298 nan 8.150 nan 0.000 0.499 13 A N 2.035 124.896 122.820 0.069 0.000 2.294 13 A HA 0.803 5.081 4.320 -0.069 0.000 0.330 13 A C 0.441 178.048 177.584 0.039 0.000 1.133 13 A CA -0.437 51.626 52.037 0.043 0.000 0.836 13 A CB 0.663 19.673 19.000 0.016 0.000 1.190 13 A HN 0.995 nan 8.150 nan 0.000 0.492 14 S N 1.748 117.462 115.700 0.024 0.000 2.586 14 S HA 0.520 4.948 4.470 -0.069 0.000 0.274 14 S C -2.685 171.909 174.600 -0.010 0.000 1.281 14 S CA -1.199 57.007 58.200 0.010 0.000 1.035 14 S CB 0.576 63.783 63.200 0.012 0.000 0.962 14 S HN 0.529 nan 8.310 nan 0.000 0.512 15 P HA 0.158 nan 4.420 nan 0.000 0.264 15 P C 1.038 178.319 177.300 -0.031 0.000 1.183 15 P CA 1.186 64.267 63.100 -0.030 0.000 0.763 15 P CB 0.047 31.727 31.700 -0.034 0.000 0.807 16 G N 1.123 109.898 108.800 -0.041 0.000 2.184 16 G HA2 -0.288 3.630 3.960 -0.069 0.000 0.264 16 G HA3 -0.288 3.630 3.960 -0.069 0.000 0.264 16 G C 0.208 175.083 174.900 -0.041 0.000 0.975 16 G CA -0.007 45.067 45.100 -0.043 0.000 0.642 16 G HN 0.620 nan 8.290 nan 0.000 0.536 17 E N 0.329 120.506 120.200 -0.037 0.000 2.349 17 E HA 0.460 4.768 4.350 -0.069 0.000 0.265 17 E C 0.374 176.946 176.600 -0.046 0.000 1.064 17 E CA -0.680 55.700 56.400 -0.032 0.000 0.886 17 E CB 0.472 30.161 29.700 -0.019 0.000 1.036 17 E HN 0.262 nan 8.360 nan 0.000 0.413 18 K N 2.214 122.589 120.400 -0.041 0.000 2.174 18 K HA 0.325 4.603 4.320 -0.069 0.000 0.275 18 K C -1.447 175.124 176.600 -0.049 0.000 1.015 18 K CA -0.513 55.743 56.287 -0.051 0.000 0.933 18 K CB 1.009 33.484 32.500 -0.041 0.000 1.025 18 K HN 0.228 nan 8.250 nan 0.000 0.463 19 V N 3.236 123.111 119.914 -0.065 0.000 2.612 19 V HA 0.266 4.344 4.120 -0.069 0.000 0.301 19 V C -0.965 175.084 176.094 -0.076 0.000 1.059 19 V CA -0.822 61.439 62.300 -0.065 0.000 0.886 19 V CB 2.123 33.896 31.823 -0.084 0.000 1.007 19 V HN 0.898 nan 8.190 nan 0.000 0.426 20 T N 6.025 120.549 114.554 -0.050 0.000 2.829 20 T HA 0.759 5.068 4.350 -0.069 0.000 0.280 20 T C -0.443 174.249 174.700 -0.013 0.000 0.999 20 T CA -0.357 61.718 62.100 -0.042 0.000 0.983 20 T CB 1.599 70.461 68.868 -0.009 0.000 0.968 20 T HN 0.397 nan 8.240 nan 0.000 0.446 21 I N 2.206 122.768 120.570 -0.014 0.000 2.892 21 I HA 0.620 4.748 4.170 -0.069 0.000 0.306 21 I C -0.089 176.238 176.117 0.350 0.000 1.078 21 I CA -1.063 60.314 61.300 0.128 0.000 1.032 21 I CB 2.567 40.618 38.000 0.086 0.000 1.229 21 I HN 0.709 nan 8.210 nan 0.000 0.435 22 T N 0.335 115.155 114.554 0.443 0.000 2.949 22 T HA 0.244 4.553 4.350 -0.069 0.000 0.300 22 T C -0.760 174.120 174.700 0.301 0.000 0.988 22 T CA -0.546 61.804 62.100 0.416 0.000 0.993 22 T CB 0.908 69.915 68.868 0.231 0.000 0.984 22 T HN 0.644 nan 8.240 nan 0.000 0.442 23 c N 5.022 123.711 118.600 0.148 0.000 2.262 23 c HA 0.594 5.123 4.570 -0.069 0.000 0.413 23 c C 1.129 175.247 174.090 0.047 0.000 1.019 23 c CA -0.278 56.008 56.329 -0.073 0.000 1.320 23 c CB -2.315 39.945 42.510 -0.416 0.000 1.657 23 c HN 0.968 nan 8.230 nan 0.000 0.510 24 S N 4.071 119.822 115.700 0.085 0.000 2.439 24 S HA 0.649 5.078 4.470 -0.069 0.000 0.282 24 S C 0.224 174.859 174.600 0.058 0.000 1.170 24 S CA -0.319 57.936 58.200 0.093 0.000 1.054 24 S CB 0.673 63.927 63.200 0.090 0.000 0.956 24 S HN 0.906 nan 8.310 nan 0.000 0.490 25 A N 4.050 126.905 122.820 0.058 0.000 2.316 25 A HA 0.509 4.788 4.320 -0.069 0.000 0.284 25 A C 1.441 179.041 177.584 0.028 0.000 1.115 25 A CA -0.162 51.893 52.037 0.029 0.000 0.812 25 A CB 0.149 19.165 19.000 0.027 0.000 1.064 25 A HN 1.105 nan 8.150 nan 0.000 0.489 26 T N -1.085 113.479 114.554 0.017 0.000 3.072 26 T HA 0.198 4.507 4.350 -0.069 0.000 0.266 26 T C 0.800 175.509 174.700 0.014 0.000 1.127 26 T CA 0.951 63.061 62.100 0.017 0.000 1.107 26 T CB -0.380 68.496 68.868 0.014 0.000 0.910 26 T HN 1.204 nan 8.240 nan 0.000 0.513 30 V N 0.564 120.490 119.914 0.020 0.000 3.109 30 V HA 0.598 4.677 4.120 -0.069 0.000 0.317 30 V C 0.987 177.041 176.094 -0.067 0.000 1.074 30 V CA -0.759 61.508 62.300 -0.054 0.000 1.033 30 V CB 1.822 33.565 31.823 -0.135 0.000 1.111 30 V HN 0.556 nan 8.190 nan 0.000 0.458 31 N N -0.953 117.622 118.700 -0.208 0.000 2.439 31 N HA 0.220 4.919 4.740 -0.069 0.000 0.176 31 N C -0.921 174.280 175.510 -0.514 0.000 1.029 31 N CA 0.570 53.380 53.050 -0.401 0.000 0.886 31 N CB 0.177 38.288 38.487 -0.628 0.000 1.057 31 N HN 0.709 nan 8.380 nan 0.000 0.437 32 Y N 0.094 120.269 120.300 -0.208 0.000 2.442 32 Y HA 0.521 5.029 4.550 -0.070 0.000 0.344 32 Y C -0.704 174.698 175.900 -0.830 0.000 0.976 32 Y CA -1.011 56.854 58.100 -0.392 0.000 1.040 32 Y CB 1.500 39.759 38.460 -0.336 0.000 1.228 32 Y HN -0.140 nan 8.280 nan 0.000 0.451 33 M N 3.335 122.436 119.600 -0.832 0.000 2.456 33 M HA 0.485 4.923 4.480 -0.069 0.000 0.324 33 M C -1.180 174.823 176.300 -0.496 0.000 1.124 33 M CA -0.319 54.459 55.300 -0.870 0.000 0.959 33 M CB 0.936 32.901 32.600 -1.058 0.000 1.692 33 M HN 0.611 nan 8.290 nan 0.000 0.444 34 H N 1.492 120.418 119.070 -0.241 0.000 2.693 34 H HA 0.642 5.156 4.556 -0.070 0.000 0.348 34 H C -1.513 173.737 175.328 -0.131 0.000 1.222 34 H CA -0.546 55.465 56.048 -0.062 0.000 1.270 34 H CB 1.116 30.870 29.762 -0.014 0.000 1.798 34 H HN 0.750 nan 8.280 nan 0.000 0.592 35 W N 0.280 121.691 121.300 0.184 0.000 3.425 35 W HA 0.432 5.049 4.660 -0.071 0.000 0.318 35 W C -1.468 175.090 176.519 0.065 0.000 1.201 35 W CA -0.406 57.095 57.345 0.260 0.000 1.212 35 W CB 1.104 30.727 29.460 0.273 0.000 1.355 35 W HN 0.236 nan 8.180 nan 0.000 0.515 36 F N 1.801 122.084 119.950 0.555 0.000 2.561 36 F HA 0.519 5.004 4.527 -0.070 0.000 0.321 36 F C 0.040 175.899 175.800 0.098 0.000 1.065 36 F CA -1.176 57.038 58.000 0.357 0.000 0.934 36 F CB 2.258 41.453 39.000 0.324 0.000 1.215 36 F HN 0.151 nan 8.300 nan 0.000 0.471 37 Q N 2.764 122.541 119.800 -0.039 0.000 2.337 37 Q HA 0.391 4.689 4.340 -0.069 0.000 0.270 37 Q C -1.742 174.004 176.000 -0.422 0.000 1.043 37 Q CA -0.664 54.721 55.803 -0.696 0.000 0.794 37 Q CB 2.409 30.230 28.738 -1.528 0.000 1.281 37 Q HN 0.839 nan 8.270 nan 0.000 0.446 38 Q N 3.248 122.782 119.800 -0.442 0.000 2.356 38 Q HA 0.435 4.733 4.340 -0.069 0.000 0.270 38 Q C -1.531 174.324 176.000 -0.241 0.000 1.058 38 Q CA -0.556 55.117 55.803 -0.216 0.000 0.802 38 Q CB 1.969 30.685 28.738 -0.036 0.000 1.303 38 Q HN 0.488 nan 8.270 nan 0.000 0.444 39 K N 3.868 124.177 120.400 -0.152 0.000 2.221 39 K HA 0.462 4.741 4.320 -0.069 0.000 0.258 39 K C -2.569 174.000 176.600 -0.052 0.000 0.944 39 K CA -2.119 54.106 56.287 -0.104 0.000 0.823 39 K CB 1.713 34.160 32.500 -0.088 0.000 1.113 39 K HN 0.426 nan 8.250 nan 0.000 0.431 40 P HA -0.162 nan 4.420 nan 0.000 0.261 40 P C 0.595 177.890 177.300 -0.008 0.000 1.165 40 P CA 1.405 64.501 63.100 -0.007 0.000 0.759 40 P CB 0.341 32.047 31.700 0.009 0.000 0.772 41 G N 1.798 110.596 108.800 -0.003 0.000 2.245 41 G HA2 -0.247 3.672 3.960 -0.069 0.000 0.264 41 G HA3 -0.247 3.672 3.960 -0.069 0.000 0.264 41 G C 0.367 175.262 174.900 -0.008 0.000 0.985 41 G CA 0.590 45.688 45.100 -0.004 0.000 0.625 41 G HN 0.829 nan 8.290 nan 0.000 0.536 42 T N -1.065 113.481 114.554 -0.012 0.000 2.945 42 T HA 0.720 5.028 4.350 -0.069 0.000 0.286 42 T C 0.426 175.120 174.700 -0.010 0.000 1.025 42 T CA 0.376 62.470 62.100 -0.010 0.000 1.039 42 T CB 1.926 70.786 68.868 -0.012 0.000 1.068 42 T HN 0.591 nan 8.240 nan 0.000 0.497 43 S N 2.963 118.662 115.700 -0.002 0.000 2.585 43 S HA 0.362 4.790 4.470 -0.069 0.000 0.273 43 S C -2.267 172.344 174.600 0.018 0.000 1.339 43 S CA -0.777 57.423 58.200 -0.001 0.000 1.028 43 S CB -0.200 63.005 63.200 0.008 0.000 0.906 43 S HN 0.653 nan 8.310 nan 0.000 0.528 44 P HA 0.251 nan 4.420 nan 0.000 0.269 44 P C -0.784 176.635 177.300 0.198 0.000 1.215 44 P CA -0.255 62.899 63.100 0.090 0.000 0.780 44 P CB 0.394 32.115 31.700 0.034 0.000 0.898 45 K N 1.410 121.961 120.400 0.252 0.000 2.270 45 K HA 0.421 4.699 4.320 -0.069 0.000 0.255 45 K C -0.688 176.140 176.600 0.381 0.000 0.936 45 K CA -1.093 55.371 56.287 0.294 0.000 0.809 45 K CB 1.219 33.857 32.500 0.230 0.000 1.131 45 K HN 0.245 nan 8.250 nan 0.000 0.427 46 L N 3.172 124.536 121.223 0.236 0.000 2.540 46 L HA -0.063 4.236 4.340 -0.069 0.000 0.276 46 L C 0.108 177.064 176.870 0.144 0.000 1.212 46 L CA 1.051 55.801 54.840 -0.149 0.000 0.893 46 L CB -0.016 41.933 42.059 -0.184 0.000 1.138 46 L HN 0.786 nan 8.230 nan 0.000 0.491 47 W N 4.912 126.080 121.300 -0.220 0.000 3.434 47 W HA 0.295 4.916 4.660 -0.066 0.000 0.238 47 W C 0.073 176.555 176.519 -0.061 0.000 0.910 47 W CA -0.281 56.992 57.345 -0.121 0.000 2.222 47 W CB 0.365 29.782 29.460 -0.072 0.000 1.131 47 W HN 0.266 nan 8.180 nan 0.000 0.636 48 I N 1.143 121.832 120.570 0.197 0.000 2.493 48 I HA 0.244 4.372 4.170 -0.069 0.000 0.298 48 I C -0.973 175.288 176.117 0.240 0.000 0.998 48 I CA -1.144 60.241 61.300 0.142 0.000 1.137 48 I CB 1.746 39.856 38.000 0.184 0.000 1.310 48 I HN -0.042 nan 8.210 nan 0.000 0.445 49 Y N 1.564 121.894 120.300 0.050 0.000 2.545 49 Y HA 0.540 5.048 4.550 -0.070 0.000 0.348 49 Y C 0.315 176.297 175.900 0.137 0.000 1.002 49 Y CA -1.510 56.630 58.100 0.067 0.000 1.039 49 Y CB 1.518 39.866 38.460 -0.187 0.000 1.271 49 Y HN 0.563 nan 8.280 nan 0.000 0.467 50 S N 2.186 118.095 115.700 0.349 0.000 3.550 50 S HA -0.272 4.156 4.470 -0.069 0.000 0.372 50 S C 0.805 175.416 174.600 0.020 0.000 0.966 50 S CA 1.342 59.535 58.200 -0.012 0.000 1.229 50 S CB -2.092 60.960 63.200 -0.246 0.000 0.917 50 S HN 1.234 nan 8.310 nan 0.000 0.496 51 T N -1.545 113.093 114.554 0.141 0.000 12.493 51 T HA -0.333 3.975 4.350 -0.069 0.000 0.412 51 T C 1.032 175.860 174.700 0.213 0.000 1.492 51 T CA 2.561 64.817 62.100 0.261 0.000 2.445 51 T CB -1.689 67.420 68.868 0.402 0.000 2.784 51 T HN 1.591 nan 8.240 nan 0.000 0.755 52 S N -0.092 115.638 115.700 0.050 0.000 2.893 52 S HA 0.320 4.748 4.470 -0.069 0.000 0.258 52 S C -0.282 174.231 174.600 -0.145 0.000 1.034 52 S CA -0.511 57.684 58.200 -0.009 0.000 1.167 52 S CB 0.367 63.577 63.200 0.016 0.000 1.137 52 S HN 0.444 nan 8.310 nan 0.000 0.650 53 N N 2.698 121.193 118.700 -0.342 0.000 2.411 53 N HA 0.370 5.069 4.740 -0.069 0.000 0.259 53 N C -0.619 174.662 175.510 -0.382 0.000 1.103 53 N CA -0.151 52.568 53.050 -0.551 0.000 0.954 53 N CB 0.814 38.476 38.487 -1.375 0.000 1.085 53 N HN 0.437 nan 8.380 nan 0.000 0.485 54 L N 1.599 122.697 121.223 -0.210 0.000 2.453 54 L HA 0.217 4.516 4.340 -0.069 0.000 0.272 54 L C 1.115 177.928 176.870 -0.096 0.000 1.182 54 L CA -0.281 54.450 54.840 -0.181 0.000 0.858 54 L CB 0.416 42.381 42.059 -0.157 0.000 1.120 54 L HN 0.504 nan 8.230 nan 0.000 0.474 55 A N 2.954 125.684 122.820 -0.150 0.000 2.246 55 A HA 0.326 4.604 4.320 -0.069 0.000 0.291 55 A C 0.262 177.750 177.584 -0.159 0.000 1.103 55 A CA -0.390 51.610 52.037 -0.061 0.000 0.844 55 A CB 0.705 19.645 19.000 -0.101 0.000 1.136 55 A HN 0.612 nan 8.150 nan 0.000 0.500 56 S N -0.410 115.225 115.700 -0.107 0.000 2.546 56 S HA 0.366 4.795 4.470 -0.069 0.000 0.290 56 S C 0.994 175.521 174.600 -0.121 0.000 1.262 56 S CA 1.020 59.165 58.200 -0.091 0.000 1.083 56 S CB -0.477 62.689 63.200 -0.058 0.000 0.859 56 S HN 2.326 nan 8.310 nan 0.000 0.495 57 A N 2.942 125.702 122.820 -0.100 0.000 2.969 57 A HA -0.134 4.145 4.320 -0.069 0.000 0.252 57 A C 0.210 177.715 177.584 -0.132 0.000 1.377 57 A CA 0.641 52.636 52.037 -0.070 0.000 0.859 57 A CB -2.396 16.594 19.000 -0.016 0.000 1.077 57 A HN 0.803 nan 8.150 nan 0.000 0.671 58 V N 0.597 120.346 119.914 -0.276 0.000 2.407 58 V HA 0.470 4.549 4.120 -0.069 0.000 0.278 58 V C -1.692 174.359 176.094 -0.072 0.000 1.037 58 V CA -1.463 60.569 62.300 -0.447 0.000 0.900 58 V CB 1.043 32.277 31.823 -0.982 0.000 0.983 58 V HN 0.378 nan 8.190 nan 0.000 0.459 59 P HA 0.074 nan 4.420 nan 0.000 0.265 59 P C 0.662 178.037 177.300 0.125 0.000 1.187 59 P CA 0.064 63.270 63.100 0.177 0.000 0.766 59 P CB 0.688 32.503 31.700 0.192 0.000 0.820 60 A N 4.341 127.173 122.820 0.021 0.000 2.178 60 A HA -0.197 4.081 4.320 -0.069 0.000 0.218 60 A C 1.832 179.392 177.584 -0.040 0.000 1.157 60 A CA 1.019 53.052 52.037 -0.006 0.000 0.689 60 A CB -0.748 18.238 19.000 -0.022 0.000 0.787 60 A HN 0.653 nan 8.150 nan 0.000 0.465 61 R N -1.796 118.633 120.500 -0.120 0.000 2.235 61 R HA 0.036 4.334 4.340 -0.069 0.000 0.213 61 R C -0.531 175.624 176.300 -0.242 0.000 1.059 61 R CA 0.210 56.181 56.100 -0.214 0.000 0.997 61 R CB -0.461 29.649 30.300 -0.317 0.000 0.884 61 R HN 0.348 nan 8.270 nan 0.000 0.462 62 F N 2.495 122.424 119.950 -0.036 0.000 2.438 62 F HA 0.185 4.669 4.527 -0.070 0.000 0.356 62 F C 0.754 176.500 175.800 -0.090 0.000 1.099 62 F CA -0.373 57.597 58.000 -0.050 0.000 1.185 62 F CB 1.281 40.257 39.000 -0.040 0.000 1.115 62 F HN 0.034 nan 8.300 nan 0.000 0.526 63 S N 1.754 117.512 115.700 0.096 0.000 2.548 63 S HA 0.933 5.361 4.470 -0.069 0.000 0.286 63 S C -0.544 174.038 174.600 -0.031 0.000 1.098 63 S CA -0.752 57.456 58.200 0.013 0.000 0.930 63 S CB 1.899 65.093 63.200 -0.009 0.000 1.070 63 S HN 0.891 nan 8.310 nan 0.000 0.480 64 G N 0.445 109.234 108.800 -0.019 0.000 2.542 64 G HA2 0.735 4.653 3.960 -0.069 0.000 0.311 64 G HA3 0.735 4.653 3.960 -0.069 0.000 0.311 64 G C -0.670 174.291 174.900 0.101 0.000 1.298 64 G CA -0.387 44.723 45.100 0.018 0.000 0.973 64 G HN 1.639 nan 8.290 nan 0.000 0.487 65 S N -0.179 115.634 115.700 0.188 0.000 2.661 65 S HA 0.952 5.381 4.470 -0.069 0.000 0.268 65 S C -0.065 174.635 174.600 0.167 0.000 1.162 65 S CA 0.200 58.491 58.200 0.152 0.000 0.817 65 S CB 1.472 64.703 63.200 0.051 0.000 1.141 65 S HN 2.650 nan 8.310 nan 0.000 0.477 66 G N -0.256 108.475 108.800 -0.115 0.000 0.000 66 G HA2 0.465 4.383 3.960 -0.069 0.000 0.000 66 G HA3 0.465 4.383 3.960 -0.069 0.000 0.000 66 G C -0.640 173.560 174.900 -1.167 0.000 0.000 66 G CA 0.135 44.883 45.100 -0.586 0.000 0.000 66 G HN 2.098 nan 8.290 nan 0.000 0.000 67 S N -1.269 113.588 115.700 -1.405 0.000 2.578 67 S HA 0.693 5.122 4.470 -0.069 0.000 0.285 67 S C 1.025 175.418 174.600 -0.346 0.000 1.126 67 S CA 1.244 58.966 58.200 -0.797 0.000 0.878 67 S CB 0.829 63.835 63.200 -0.324 0.000 1.091 67 S HN 3.011 nan 8.310 nan 0.000 0.450 68 G N 3.331 112.129 108.800 -0.004 0.000 2.846 68 G HA2 -0.387 3.531 3.960 -0.069 0.000 0.317 68 G HA3 -0.387 3.531 3.960 -0.069 0.000 0.317 68 G C 1.231 176.210 174.900 0.131 0.000 1.210 68 G CA 1.594 46.730 45.100 0.059 0.000 0.972 68 G HN 1.986 nan 8.290 nan 0.000 0.567 69 T N -1.117 113.474 114.554 0.062 0.000 3.037 69 T HA 0.489 4.797 4.350 -0.069 0.000 0.251 69 T C 0.882 175.650 174.700 0.114 0.000 1.079 69 T CA 1.710 63.861 62.100 0.084 0.000 1.067 69 T CB -0.066 68.827 68.868 0.041 0.000 0.948 69 T HN 1.342 nan 8.240 nan 0.000 0.496 70 S N 0.281 116.016 115.700 0.057 0.000 2.707 70 S HA 0.672 5.100 4.470 -0.069 0.000 0.303 70 S C -1.914 172.658 174.600 -0.047 0.000 1.132 70 S CA -0.691 57.546 58.200 0.061 0.000 1.046 70 S CB 0.534 63.744 63.200 0.016 0.000 1.004 70 S HN 0.385 nan 8.310 nan 0.000 0.483 71 Y N 1.722 122.085 120.300 0.105 0.000 2.536 71 Y HA 0.673 5.182 4.550 -0.069 0.000 0.347 71 Y C 0.356 176.439 175.900 0.304 0.000 1.000 71 Y CA -0.494 57.715 58.100 0.181 0.000 1.051 71 Y CB 2.469 41.029 38.460 0.167 0.000 1.259 71 Y HN 0.680 nan 8.280 nan 0.000 0.468 72 S N 2.048 118.031 115.700 0.472 0.000 2.588 72 S HA 0.682 5.110 4.470 -0.069 0.000 0.275 72 S C -1.698 172.990 174.600 0.145 0.000 1.130 72 S CA -0.953 57.464 58.200 0.362 0.000 0.855 72 S CB 2.103 65.396 63.200 0.156 0.000 1.116 72 S HN 0.673 nan 8.310 nan 0.000 0.472 73 L N 1.777 122.842 121.223 -0.262 0.000 2.319 73 L HA 0.687 4.985 4.340 -0.069 0.000 0.281 73 L C -1.124 175.569 176.870 -0.296 0.000 1.005 73 L CA -0.051 54.399 54.840 -0.650 0.000 0.828 73 L CB 1.328 42.412 42.059 -1.626 0.000 1.227 73 L HN 0.837 nan 8.230 nan 0.000 0.415 74 T N 4.962 119.425 114.554 -0.152 0.000 2.859 74 T HA 0.523 4.831 4.350 -0.069 0.000 0.281 74 T C 0.033 174.701 174.700 -0.054 0.000 1.005 74 T CA -0.331 61.715 62.100 -0.089 0.000 1.025 74 T CB 1.747 70.580 68.868 -0.059 0.000 0.977 74 T HN 0.451 nan 8.240 nan 0.000 0.458 75 I N 3.281 123.789 120.570 -0.104 0.000 2.442 75 I HA 0.099 4.228 4.170 -0.069 0.000 0.279 75 I C 1.626 177.644 176.117 -0.166 0.000 1.081 75 I CA -0.481 60.703 61.300 -0.195 0.000 1.197 75 I CB 0.845 38.721 38.000 -0.206 0.000 1.394 75 I HN 0.845 nan 8.210 nan 0.000 0.488 76 S N 3.627 119.233 115.700 -0.157 0.000 2.378 76 S HA -0.247 4.181 4.470 -0.069 0.000 0.229 76 S C 1.298 175.833 174.600 -0.109 0.000 1.052 76 S CA 1.536 59.668 58.200 -0.114 0.000 1.084 76 S CB -0.477 62.660 63.200 -0.105 0.000 0.950 76 S HN 0.695 nan 8.310 nan 0.000 0.440 77 R N 0.385 120.802 120.500 -0.139 0.000 2.435 77 R HA 0.752 5.051 4.340 -0.069 0.000 0.308 77 R C -0.557 175.661 176.300 -0.136 0.000 0.975 77 R CA -0.703 55.328 56.100 -0.114 0.000 0.867 77 R CB 0.212 30.455 30.300 -0.094 0.000 1.171 77 R HN 0.320 nan 8.270 nan 0.000 0.470 78 M N 2.034 121.572 119.600 -0.103 0.000 2.248 78 M HA 0.181 4.619 4.480 -0.069 0.000 0.343 78 M C -0.457 175.799 176.300 -0.074 0.000 1.243 78 M CA 0.533 55.780 55.300 -0.089 0.000 1.025 78 M CB 0.416 32.985 32.600 -0.052 0.000 1.759 78 M HN 0.687 nan 8.290 nan 0.000 0.452 79 E N 3.172 123.336 120.200 -0.061 0.000 2.275 79 E HA 0.451 4.759 4.350 -0.069 0.000 0.270 79 E C 0.239 176.841 176.600 0.004 0.000 0.882 79 E CA 0.096 56.475 56.400 -0.035 0.000 0.758 79 E CB 1.684 31.354 29.700 -0.050 0.000 1.195 79 E HN 0.840 nan 8.360 nan 0.000 0.419 80 A N 3.503 126.321 122.820 -0.004 0.000 1.954 80 A HA -0.302 3.977 4.320 -0.069 0.000 0.222 80 A C 1.533 179.132 177.584 0.024 0.000 1.199 80 A CA 2.496 54.530 52.037 -0.004 0.000 0.657 80 A CB -0.500 18.486 19.000 -0.022 0.000 0.823 80 A HN 0.680 nan 8.150 nan 0.000 0.463 81 E N -0.282 119.948 120.200 0.051 0.000 2.358 81 E HA -0.051 4.257 4.350 -0.069 0.000 0.195 81 E C 0.598 177.280 176.600 0.136 0.000 1.010 81 E CA 0.741 57.190 56.400 0.082 0.000 0.856 81 E CB -0.200 29.563 29.700 0.105 0.000 0.795 81 E HN 0.505 nan 8.360 nan 0.000 0.504 82 D N 1.377 121.879 120.400 0.169 0.000 2.378 82 D HA 0.030 4.628 4.640 -0.069 0.000 0.227 82 D C 0.195 176.647 176.300 0.253 0.000 1.012 82 D CA 0.507 54.677 54.000 0.284 0.000 0.905 82 D CB -0.056 40.873 40.800 0.214 0.000 0.895 82 D HN 0.238 nan 8.370 nan 0.000 0.532 83 A N 0.436 123.341 122.820 0.141 0.000 2.404 83 A HA 0.617 4.896 4.320 -0.069 0.000 0.273 83 A C 0.356 177.986 177.584 0.077 0.000 1.144 83 A CA 0.283 52.397 52.037 0.129 0.000 0.806 83 A CB 0.260 19.308 19.000 0.080 0.000 1.080 83 A HN 0.187 nan 8.150 nan 0.000 0.509 84 A N 1.938 124.815 122.820 0.096 0.000 2.375 84 A HA 0.670 4.948 4.320 -0.069 0.000 0.299 84 A C -0.286 177.208 177.584 -0.150 0.000 1.044 84 A CA -0.378 51.596 52.037 -0.105 0.000 0.585 84 A CB -0.090 18.723 19.000 -0.312 0.000 1.438 84 A HN 0.861 nan 8.150 nan 0.000 0.574 85 T N 1.188 115.542 114.554 -0.334 0.000 2.771 85 T HA 0.591 4.899 4.350 -0.069 0.000 0.291 85 T C -1.340 172.948 174.700 -0.687 0.000 0.954 85 T CA 0.591 62.460 62.100 -0.386 0.000 1.045 85 T CB -0.071 68.556 68.868 -0.401 0.000 0.917 85 T HN 0.333 nan 8.240 nan 0.000 0.484 86 Y N 2.143 122.216 120.300 -0.379 0.000 2.335 86 Y HA 0.472 4.981 4.550 -0.069 0.000 0.338 86 Y C -0.602 175.185 175.900 -0.189 0.000 0.977 86 Y CA -1.050 56.931 58.100 -0.198 0.000 1.114 86 Y CB 1.120 39.582 38.460 0.004 0.000 1.182 86 Y HN 0.567 nan 8.280 nan 0.000 0.463 87 Y N 2.374 122.916 120.300 0.403 0.000 2.328 87 Y HA 0.423 4.930 4.550 -0.071 0.000 0.333 87 Y C 0.601 176.699 175.900 0.330 0.000 0.958 87 Y CA -1.730 56.564 58.100 0.324 0.000 1.167 87 Y CB 0.588 39.169 38.460 0.202 0.000 1.151 87 Y HN 0.786 nan 8.280 nan 0.000 0.470 88 c N 1.878 120.456 118.600 -0.037 0.000 2.776 88 c HA 0.805 5.334 4.570 -0.069 0.000 0.300 88 c C -0.063 173.879 174.090 -0.247 0.000 1.462 88 c CA -0.285 55.473 56.329 -0.951 0.000 2.246 88 c CB 0.404 41.985 42.510 -1.548 0.000 2.203 88 c HN 1.032 nan 8.230 nan 0.000 0.701 89 Q N -1.833 117.728 119.800 -0.400 0.000 2.952 89 Q HA 0.242 4.540 4.340 -0.069 0.000 0.307 89 Q C -1.564 174.240 176.000 -0.327 0.000 0.861 89 Q CA 0.199 55.809 55.803 -0.321 0.000 0.909 89 Q CB -0.870 27.744 28.738 -0.207 0.000 1.547 89 Q HN 1.175 nan 8.270 nan 0.000 0.566 90 Q N 0.462 120.049 119.800 -0.355 0.000 2.230 90 Q HA 0.774 5.073 4.340 -0.069 0.000 0.253 90 Q C -0.419 175.369 176.000 -0.352 0.000 0.919 90 Q CA -0.539 55.041 55.803 -0.372 0.000 0.908 90 Q CB 1.665 30.232 28.738 -0.285 0.000 1.245 90 Q HN 0.630 nan 8.270 nan 0.000 0.437 91 R N 2.136 122.386 120.500 -0.418 0.000 2.629 91 R HA 0.254 4.553 4.340 -0.069 0.000 0.408 91 R C 0.426 176.444 176.300 -0.470 0.000 1.057 91 R CA -0.056 55.585 56.100 -0.765 0.000 1.119 91 R CB 0.653 30.395 30.300 -0.931 0.000 1.403 91 R HN 0.685 nan 8.270 nan 0.000 0.576 92 S N 0.621 116.180 115.700 -0.235 0.000 2.325 92 S HA -0.004 4.424 4.470 -0.069 0.000 0.213 92 S C 0.836 175.393 174.600 -0.071 0.000 1.031 92 S CA 1.091 59.212 58.200 -0.131 0.000 0.984 92 S CB 0.300 63.427 63.200 -0.123 0.000 0.939 92 S HN 0.207 nan 8.310 nan 0.000 0.438 93 T N 1.793 116.331 114.554 -0.027 0.000 2.770 93 T HA 0.450 4.758 4.350 -0.069 0.000 0.283 93 T C -1.024 173.720 174.700 0.073 0.000 0.988 93 T CA -0.366 61.751 62.100 0.028 0.000 0.957 93 T CB 0.532 69.420 68.868 0.033 0.000 0.930 93 T HN 0.164 nan 8.240 nan 0.000 0.443 94 Y N 4.247 124.620 120.300 0.122 0.000 2.811 94 Y HA 0.193 4.701 4.550 -0.070 0.000 0.334 94 Y C -1.429 174.455 175.900 -0.027 0.000 1.247 94 Y CA -1.261 56.819 58.100 -0.034 0.000 1.526 94 Y CB -0.033 38.344 38.460 -0.138 0.000 1.284 94 Y HN 0.422 nan 8.280 nan 0.000 0.586 95 P HA 0.171 nan 4.420 nan 0.000 0.282 95 P C -0.794 176.544 177.300 0.063 0.000 1.249 95 P CA -0.508 62.612 63.100 0.033 0.000 0.806 95 P CB 0.608 32.310 31.700 0.002 0.000 0.984 96 F N 0.774 120.687 119.950 -0.060 0.000 2.602 96 F HA 0.162 4.647 4.527 -0.070 0.000 0.367 96 F C 1.371 177.059 175.800 -0.186 0.000 1.126 96 F CA 0.100 57.993 58.000 -0.178 0.000 1.321 96 F CB 0.256 39.128 39.000 -0.214 0.000 1.094 96 F HN 0.266 nan 8.300 nan 0.000 0.594 97 T N 0.134 114.656 114.554 -0.053 0.000 2.906 97 T HA 0.559 4.867 4.350 -0.069 0.000 0.295 97 T C -0.971 173.597 174.700 -0.220 0.000 1.061 97 T CA -0.874 61.174 62.100 -0.087 0.000 1.000 97 T CB 1.712 70.569 68.868 -0.019 0.000 1.103 97 T HN 0.277 nan 8.240 nan 0.000 0.486 98 F N 0.956 120.882 119.950 -0.040 0.000 2.421 98 F HA 0.596 5.083 4.527 -0.067 0.000 0.337 98 F C 1.508 177.286 175.800 -0.036 0.000 1.105 98 F CA -0.440 57.519 58.000 -0.069 0.000 1.049 98 F CB 1.331 40.229 39.000 -0.170 0.000 1.139 98 F HN 1.005 nan 8.300 nan 0.000 0.479 99 G N 1.241 110.159 108.800 0.197 0.000 2.771 99 G HA2 0.209 4.127 3.960 -0.069 0.000 0.242 99 G HA3 0.209 4.127 3.960 -0.069 0.000 0.242 99 G C 1.117 176.139 174.900 0.203 0.000 1.233 99 G CA -0.128 45.053 45.100 0.135 0.000 0.858 99 G HN 0.953 nan 8.290 nan 0.000 0.591 100 G N -0.787 108.111 108.800 0.163 0.000 2.470 100 G HA2 0.421 4.339 3.960 -0.069 0.000 0.220 100 G HA3 0.421 4.339 3.960 -0.069 0.000 0.220 100 G C 1.090 176.130 174.900 0.233 0.000 1.121 100 G CA 0.985 46.183 45.100 0.163 0.000 0.766 100 G HN 2.130 nan 8.290 nan 0.000 0.553 101 G N -2.124 106.853 108.800 0.294 0.000 2.777 101 G HA2 0.181 4.099 3.960 -0.069 0.000 0.686 101 G HA3 0.181 4.099 3.960 -0.069 0.000 0.686 101 G C -0.558 174.406 174.900 0.107 0.000 1.177 101 G CA -0.280 44.958 45.100 0.231 0.000 0.775 101 G HN 0.661 nan 8.290 nan 0.000 0.613 102 T N 2.636 117.217 114.554 0.046 0.000 2.881 102 T HA 0.588 4.897 4.350 -0.069 0.000 0.290 102 T C -0.164 174.571 174.700 0.059 0.000 1.000 102 T CA -0.706 61.445 62.100 0.086 0.000 0.978 102 T CB 1.843 70.800 68.868 0.149 0.000 0.997 102 T HN 0.642 nan 8.240 nan 0.000 0.443 103 K N 3.889 124.323 120.400 0.055 0.000 2.414 103 K HA 0.346 4.625 4.320 -0.069 0.000 0.251 103 K C -1.031 175.619 176.600 0.082 0.000 1.037 103 K CA -0.760 55.559 56.287 0.054 0.000 0.980 103 K CB 0.625 33.142 32.500 0.029 0.000 1.280 103 K HN 0.391 nan 8.250 nan 0.000 0.451 104 L N 3.986 125.283 121.223 0.123 0.000 2.315 104 L HA 0.223 4.521 4.340 -0.069 0.000 0.283 104 L C -0.425 176.516 176.870 0.118 0.000 1.089 104 L CA 0.503 55.409 54.840 0.111 0.000 0.833 104 L CB 0.663 42.791 42.059 0.115 0.000 1.170 104 L HN 0.533 nan 8.230 nan 0.000 0.442 105 E N 3.331 123.601 120.200 0.118 0.000 2.202 105 E HA 0.455 4.763 4.350 -0.069 0.000 0.272 105 E C -1.331 175.356 176.600 0.144 0.000 0.951 105 E CA -0.871 55.624 56.400 0.159 0.000 0.813 105 E CB 2.150 31.982 29.700 0.220 0.000 1.151 105 E HN 0.528 nan 8.360 nan 0.000 0.398 106 L N 2.152 123.452 121.223 0.128 0.000 2.325 106 L HA 0.383 4.682 4.340 -0.069 0.000 0.279 106 L C -0.680 176.224 176.870 0.056 0.000 1.054 106 L CA -0.260 54.619 54.840 0.066 0.000 0.804 106 L CB 0.925 42.987 42.059 0.006 0.000 1.200 106 L HN 0.313 nan 8.230 nan 0.000 0.436 107 K N 4.139 124.552 120.400 0.021 0.000 2.258 107 K HA 0.408 4.686 4.320 -0.069 0.000 0.284 107 K C -0.561 175.896 176.600 -0.238 0.000 1.051 107 K CA -0.362 55.910 56.287 -0.024 0.000 0.923 107 K CB 0.690 33.226 32.500 0.060 0.000 1.046 107 K HN 0.740 nan 8.250 nan 0.000 0.474 108 R N 1.329 121.477 120.500 -0.587 0.000 3.045 108 R HA 0.648 4.946 4.340 -0.069 0.000 0.245 108 R C -1.065 175.069 176.300 -0.277 0.000 1.333 108 R CA -1.108 54.741 56.100 -0.419 0.000 1.036 108 R CB 0.440 30.468 30.300 -0.453 0.000 1.340 108 R HN 0.399 nan 8.270 nan 0.000 0.488 109 A N 1.169 123.902 122.820 -0.145 0.000 2.440 109 A HA 0.201 4.480 4.320 -0.069 0.000 0.251 109 A C -0.655 176.966 177.584 0.061 0.000 1.089 109 A CA -0.350 51.675 52.037 -0.020 0.000 0.779 109 A CB -0.214 18.780 19.000 -0.011 0.000 1.022 109 A HN 0.616 nan 8.150 nan 0.000 0.492 110 D N 0.722 121.220 120.400 0.163 0.000 2.515 110 D HA 0.359 4.958 4.640 -0.069 0.000 0.232 110 D C 0.223 176.656 176.300 0.221 0.000 1.157 110 D CA 1.654 55.822 54.000 0.280 0.000 0.871 110 D CB 0.619 41.561 40.800 0.237 0.000 1.200 110 D HN 0.743 nan 8.370 nan 0.000 0.466 111 A N 1.074 124.067 122.820 0.289 0.000 2.381 111 A HA 0.667 4.945 4.320 -0.069 0.000 0.299 111 A C -0.374 177.242 177.584 0.052 0.000 1.049 111 A CA -0.692 51.449 52.037 0.173 0.000 0.715 111 A CB 1.397 20.517 19.000 0.200 0.000 1.222 111 A HN 0.548 nan 8.150 nan 0.000 0.428 112 A N 4.503 127.328 122.820 0.009 0.000 2.450 112 A HA 0.639 4.917 4.320 -0.069 0.000 0.255 112 A C -2.219 175.352 177.584 -0.021 0.000 1.096 112 A CA -1.153 50.842 52.037 -0.069 0.000 0.778 112 A CB -0.406 18.582 19.000 -0.020 0.000 1.031 112 A HN 0.583 nan 8.150 nan 0.000 0.494 113 P HA 0.140 nan 4.420 nan 0.000 0.271 113 P C -0.374 176.966 177.300 0.065 0.000 1.218 113 P CA 0.099 63.249 63.100 0.083 0.000 0.780 113 P CB 0.563 32.226 31.700 -0.061 0.000 0.901 114 T N 2.319 116.944 114.554 0.118 0.000 3.005 114 T HA 0.251 4.559 4.350 -0.069 0.000 0.323 114 T C 0.276 175.038 174.700 0.104 0.000 1.131 114 T CA -0.301 61.853 62.100 0.091 0.000 0.977 114 T CB -0.355 68.570 68.868 0.094 0.000 1.055 114 T HN 0.084 nan 8.240 nan 0.000 0.562 115 V N 3.440 123.384 119.914 0.050 0.000 2.498 115 V HA 0.569 4.647 4.120 -0.069 0.000 0.279 115 V C 0.321 176.413 176.094 -0.003 0.000 1.048 115 V CA -0.525 61.789 62.300 0.023 0.000 0.967 115 V CB 1.082 32.883 31.823 -0.037 0.000 0.988 115 V HN 0.862 nan 8.190 nan 0.000 0.473 116 S N 4.778 120.470 115.700 -0.013 0.000 2.541 116 S HA 0.714 5.142 4.470 -0.069 0.000 0.271 116 S C -0.777 173.602 174.600 -0.369 0.000 1.133 116 S CA -0.514 57.577 58.200 -0.182 0.000 0.876 116 S CB 2.062 65.207 63.200 -0.091 0.000 1.105 116 S HN 0.620 nan 8.310 nan 0.000 0.470 117 I N 2.255 122.431 120.570 -0.656 0.000 2.608 117 I HA 0.644 4.772 4.170 -0.069 0.000 0.295 117 I C -1.917 173.697 176.117 -0.838 0.000 1.049 117 I CA -1.021 59.959 61.300 -0.533 0.000 1.063 117 I CB 1.378 39.235 38.000 -0.238 0.000 1.248 117 I HN 0.604 nan 8.210 nan 0.000 0.424 118 F N 6.955 126.789 119.950 -0.194 0.000 2.547 118 F HA 0.542 5.023 4.527 -0.076 0.000 0.316 118 F C -2.320 173.280 175.800 -0.333 0.000 1.121 118 F CA -2.277 55.572 58.000 -0.252 0.000 0.911 118 F CB 1.394 40.279 39.000 -0.192 0.000 1.179 118 F HN 0.175 nan 8.300 nan 0.000 0.443 119 P HA 0.265 nan 4.420 nan 0.000 0.276 119 P C -2.753 174.379 177.300 -0.280 0.000 1.252 119 P CA -1.963 60.841 63.100 -0.494 0.000 0.802 119 P CB 0.306 31.578 31.700 -0.713 0.000 1.035 120 P HA -0.056 nan 4.420 nan 0.000 0.258 120 P C 0.767 177.969 177.300 -0.163 0.000 1.172 120 P CA 0.653 63.550 63.100 -0.339 0.000 0.762 120 P CB -0.139 31.200 31.700 -0.601 0.000 0.764 121 S N 2.360 117.991 115.700 -0.114 0.000 2.589 121 S HA 0.103 4.531 4.470 -0.069 0.000 0.256 121 S C 1.714 176.296 174.600 -0.031 0.000 1.383 121 S CA 0.783 58.946 58.200 -0.061 0.000 0.983 121 S CB -0.237 62.929 63.200 -0.056 0.000 0.908 121 S HN 0.491 nan 8.310 nan 0.000 0.572 122 S N 0.788 116.480 115.700 -0.012 0.000 2.387 122 S HA 0.205 4.633 4.470 -0.069 0.000 0.221 122 S C 2.204 176.805 174.600 0.001 0.000 1.041 122 S CA 1.181 59.384 58.200 0.006 0.000 0.959 122 S CB -1.731 61.476 63.200 0.011 0.000 0.843 122 S HN 1.172 nan 8.310 nan 0.000 0.488 123 E N 1.067 121.263 120.200 -0.007 0.000 2.085 123 E HA -0.259 4.049 4.350 -0.069 0.000 0.194 123 E C 1.944 178.536 176.600 -0.012 0.000 0.994 123 E CA 1.952 58.347 56.400 -0.008 0.000 0.801 123 E CB -1.042 28.650 29.700 -0.012 0.000 0.743 123 E HN 0.902 nan 8.360 nan 0.000 0.453 124 Q N -0.667 119.119 119.800 -0.023 0.000 1.994 124 Q HA -0.027 4.272 4.340 -0.069 0.000 0.198 124 Q C 2.356 178.344 176.000 -0.020 0.000 0.976 124 Q CA 1.512 57.296 55.803 -0.031 0.000 0.828 124 Q CB -0.360 28.344 28.738 -0.057 0.000 0.894 124 Q HN 0.483 nan 8.270 nan 0.000 0.432 125 L N 0.962 122.176 121.223 -0.014 0.000 2.051 125 L HA -0.221 4.077 4.340 -0.069 0.000 0.214 125 L C 2.367 179.255 176.870 0.031 0.000 1.076 125 L CA 2.360 57.212 54.840 0.021 0.000 0.758 125 L CB -0.431 41.662 42.059 0.057 0.000 0.890 125 L HN 0.664 nan 8.230 nan 0.000 0.433 126 T N -5.780 108.787 114.554 0.021 0.000 3.107 126 T HA -0.004 4.305 4.350 -0.069 0.000 0.249 126 T C 1.817 176.524 174.700 0.012 0.000 1.096 126 T CA 0.707 62.819 62.100 0.020 0.000 1.012 126 T CB 0.173 69.052 68.868 0.018 0.000 0.977 126 T HN 0.207 nan 8.240 nan 0.000 0.527 127 S N 0.322 116.025 115.700 0.005 0.000 2.461 127 S HA 0.350 4.778 4.470 -0.069 0.000 0.228 127 S C 1.852 176.453 174.600 0.002 0.000 1.005 127 S CA 1.000 59.199 58.200 -0.001 0.000 0.942 127 S CB -0.663 62.532 63.200 -0.009 0.000 0.776 127 S HN 1.021 nan 8.310 nan 0.000 0.514 128 G N -0.568 108.236 108.800 0.007 0.000 2.211 128 G HA2 -0.082 3.836 3.960 -0.069 0.000 0.201 128 G HA3 -0.082 3.836 3.960 -0.069 0.000 0.201 128 G C 0.310 175.213 174.900 0.005 0.000 0.997 128 G CA -0.070 45.036 45.100 0.010 0.000 0.652 128 G HN 0.864 nan 8.290 nan 0.000 0.500 129 G N -0.670 108.125 108.800 -0.008 0.000 2.613 129 G HA2 0.959 4.877 3.960 -0.069 0.000 0.303 129 G HA3 0.959 4.877 3.960 -0.069 0.000 0.303 129 G C -0.234 174.639 174.900 -0.044 0.000 1.312 129 G CA 0.106 45.190 45.100 -0.027 0.000 1.036 129 G HN 1.835 nan 8.290 nan 0.000 0.513 130 A N -0.507 122.259 122.820 -0.090 0.000 2.540 130 A HA 0.634 4.912 4.320 -0.069 0.000 0.315 130 A C -0.542 176.897 177.584 -0.241 0.000 1.037 130 A CA -0.127 51.802 52.037 -0.180 0.000 0.940 130 A CB 0.465 19.372 19.000 -0.155 0.000 1.262 130 A HN 1.693 nan 8.150 nan 0.000 0.377 131 S N 0.212 115.736 115.700 -0.293 0.000 2.556 131 S HA 0.759 5.187 4.470 -0.069 0.000 0.271 131 S C -0.854 173.568 174.600 -0.296 0.000 1.135 131 S CA -0.856 57.174 58.200 -0.283 0.000 0.858 131 S CB 1.834 64.916 63.200 -0.197 0.000 1.114 131 S HN 1.356 nan 8.310 nan 0.000 0.468 132 V N 2.147 121.907 119.914 -0.257 0.000 2.328 132 V HA 0.443 4.521 4.120 -0.069 0.000 0.278 132 V C 0.036 176.205 176.094 0.125 0.000 1.021 132 V CA -0.637 61.632 62.300 -0.051 0.000 0.838 132 V CB 0.924 32.852 31.823 0.175 0.000 0.999 132 V HN 0.780 nan 8.190 nan 0.000 0.447 133 V N 2.983 122.940 119.914 0.072 0.000 3.036 133 V HA 0.512 4.590 4.120 -0.069 0.000 0.308 133 V C 0.228 176.345 176.094 0.038 0.000 1.070 133 V CA -0.431 61.858 62.300 -0.019 0.000 1.056 133 V CB 1.707 33.359 31.823 -0.284 0.000 1.084 133 V HN 1.020 nan 8.190 nan 0.000 0.471 134 c N 3.675 122.153 118.600 -0.203 0.000 3.146 134 c HA 0.466 4.995 4.570 -0.069 0.000 0.382 134 c C -0.903 173.097 174.090 -0.149 0.000 1.060 134 c CA -0.900 55.332 56.329 -0.162 0.000 1.304 134 c CB -1.134 41.312 42.510 -0.107 0.000 1.699 134 c HN 0.591 nan 8.230 nan 0.000 0.532 135 F N 4.538 124.608 119.950 0.201 0.000 2.389 135 F HA 0.640 5.081 4.527 -0.144 0.000 0.337 135 F C 0.525 176.398 175.800 0.122 0.000 1.112 135 F CA -1.012 57.075 58.000 0.145 0.000 1.192 135 F CB 0.691 39.784 39.000 0.156 0.000 1.185 135 F HN 0.327 nan 8.300 nan 0.000 0.552 136 L N 2.331 123.757 121.223 0.338 0.000 2.783 136 L HA 0.314 4.612 4.340 -0.069 0.000 0.265 136 L C -0.628 176.506 176.870 0.441 0.000 1.398 136 L CA -0.242 54.773 54.840 0.291 0.000 0.802 136 L CB -0.384 41.802 42.059 0.212 0.000 1.126 136 L HN 0.497 nan 8.230 nan 0.000 0.529 137 N N 0.317 119.205 118.700 0.314 0.000 2.482 137 N HA 0.200 4.899 4.740 -0.069 0.000 0.260 137 N C -0.277 175.359 175.510 0.210 0.000 1.236 137 N CA -0.586 52.593 53.050 0.215 0.000 0.938 137 N CB 0.051 38.610 38.487 0.120 0.000 1.128 137 N HN 0.269 nan 8.380 nan 0.000 0.448 138 N N -0.004 118.743 118.700 0.079 0.000 2.607 138 N HA -0.200 4.498 4.740 -0.069 0.000 0.285 138 N C -1.620 173.964 175.510 0.122 0.000 1.151 138 N CA 0.700 53.765 53.050 0.024 0.000 0.749 138 N CB -1.173 37.330 38.487 0.028 0.000 0.923 138 N HN 0.454 nan 8.380 nan 0.000 0.552 139 F N -1.247 118.773 119.950 0.117 0.000 2.640 139 F HA 0.858 5.330 4.527 -0.091 0.000 0.324 139 F C -0.712 175.309 175.800 0.368 0.000 1.077 139 F CA -1.396 56.672 58.000 0.112 0.000 0.965 139 F CB 1.504 40.465 39.000 -0.065 0.000 1.351 139 F HN 0.045 nan 8.300 nan 0.000 0.487 140 Y N 1.708 122.331 120.300 0.539 0.000 2.474 140 Y HA 0.510 5.019 4.550 -0.070 0.000 0.326 140 Y C -2.991 173.261 175.900 0.587 0.000 1.160 140 Y CA -1.848 56.569 58.100 0.528 0.000 1.056 140 Y CB 2.534 41.147 38.460 0.255 0.000 1.330 140 Y HN 0.517 nan 8.280 nan 0.000 0.447 141 P HA 0.306 nan 4.420 nan 0.000 0.306 141 P C -0.070 177.164 177.300 -0.111 0.000 1.309 141 P CA -0.165 62.518 63.100 -0.695 0.000 0.759 141 P CB 1.555 32.870 31.700 -0.642 0.000 1.314 142 K N -0.664 119.529 120.400 -0.345 0.000 2.020 142 K HA -0.122 4.156 4.320 -0.069 0.000 0.212 142 K C 0.151 176.726 176.600 -0.042 0.000 1.050 142 K CA 1.527 57.658 56.287 -0.261 0.000 0.929 142 K CB -0.861 31.343 32.500 -0.493 0.000 0.714 142 K HN 0.489 nan 8.250 nan 0.000 0.443 143 D N 1.330 121.617 120.400 -0.189 0.000 2.659 143 D HA -0.112 4.487 4.640 -0.069 0.000 0.275 143 D C -0.152 175.979 176.300 -0.282 0.000 1.407 143 D CA 1.005 54.883 54.000 -0.205 0.000 1.033 143 D CB -0.186 40.484 40.800 -0.216 0.000 1.139 143 D HN 0.213 nan 8.370 nan 0.000 0.565 144 I N 1.956 122.442 120.570 -0.139 0.000 2.644 144 I HA 0.169 4.297 4.170 -0.069 0.000 0.291 144 I C -1.417 174.692 176.117 -0.013 0.000 1.180 144 I CA -0.677 60.541 61.300 -0.137 0.000 1.040 144 I CB 2.274 40.137 38.000 -0.229 0.000 1.255 144 I HN 0.076 nan 8.210 nan 0.000 0.422 145 N N 6.355 125.042 118.700 -0.021 0.000 2.405 145 N HA 0.609 5.307 4.740 -0.069 0.000 0.299 145 N C -1.609 173.916 175.510 0.026 0.000 1.075 145 N CA -0.194 52.874 53.050 0.031 0.000 0.884 145 N CB 2.338 40.834 38.487 0.015 0.000 1.194 145 N HN 0.375 nan 8.380 nan 0.000 0.491 146 V N 2.257 122.214 119.914 0.071 0.000 2.960 146 V HA 0.589 4.667 4.120 -0.069 0.000 0.315 146 V C -0.262 175.879 176.094 0.077 0.000 1.087 146 V CA -0.772 61.552 62.300 0.041 0.000 0.982 146 V CB 2.043 33.900 31.823 0.057 0.000 1.039 146 V HN 0.631 nan 8.190 nan 0.000 0.437 147 K N 1.920 122.340 120.400 0.033 0.000 2.670 147 K HA 0.244 4.522 4.320 -0.069 0.000 0.274 147 K C -1.695 174.949 176.600 0.073 0.000 1.068 147 K CA -0.490 55.858 56.287 0.103 0.000 0.967 147 K CB 1.289 33.826 32.500 0.061 0.000 1.297 147 K HN 0.615 nan 8.250 nan 0.000 0.477 148 W N 2.459 123.770 121.300 0.018 0.000 1.992 148 W HA 0.347 4.935 4.660 -0.121 0.000 0.360 148 W C 0.411 176.934 176.519 0.007 0.000 1.369 148 W CA 0.124 57.484 57.345 0.025 0.000 1.403 148 W CB 0.449 29.934 29.460 0.041 0.000 1.215 148 W HN 0.223 nan 8.180 nan 0.000 0.643 149 K N 0.876 121.433 120.400 0.262 0.000 2.562 149 K HA 0.395 4.673 4.320 -0.069 0.000 0.267 149 K C -1.631 174.990 176.600 0.035 0.000 0.938 149 K CA -0.856 55.491 56.287 0.100 0.000 0.840 149 K CB 2.204 34.719 32.500 0.024 0.000 1.390 149 K HN 0.122 nan 8.250 nan 0.000 0.428 150 I N 2.340 122.861 120.570 -0.081 0.000 2.503 150 I HA 0.181 4.310 4.170 -0.069 0.000 0.282 150 I C -0.802 175.194 176.117 -0.203 0.000 1.059 150 I CA -0.518 60.613 61.300 -0.281 0.000 1.081 150 I CB 1.053 38.819 38.000 -0.389 0.000 1.210 150 I HN 0.709 nan 8.210 nan 0.000 0.450 151 D N 4.774 125.044 120.400 -0.216 0.000 2.945 151 D HA -0.175 4.423 4.640 -0.069 0.000 0.225 151 D C 1.288 177.545 176.300 -0.071 0.000 1.158 151 D CA 1.889 55.816 54.000 -0.123 0.000 0.805 151 D CB -1.225 39.535 40.800 -0.067 0.000 1.098 151 D HN 1.158 nan 8.370 nan 0.000 0.426 152 G N -1.745 107.013 108.800 -0.069 0.000 2.279 152 G HA2 -0.263 3.655 3.960 -0.069 0.000 0.223 152 G HA3 -0.263 3.655 3.960 -0.069 0.000 0.223 152 G C 0.369 175.254 174.900 -0.025 0.000 1.015 152 G CA 0.285 45.361 45.100 -0.040 0.000 0.621 152 G HN 0.964 nan 8.290 nan 0.000 0.506 153 S N 2.259 117.942 115.700 -0.027 0.000 2.548 153 S HA 0.552 4.980 4.470 -0.069 0.000 0.277 153 S C 0.626 175.224 174.600 -0.004 0.000 1.315 153 S CA -0.118 58.075 58.200 -0.013 0.000 1.050 153 S CB 1.646 64.840 63.200 -0.009 0.000 0.918 153 S HN 0.671 nan 8.310 nan 0.000 0.497 154 E N 1.592 121.800 120.200 0.014 0.000 3.368 154 E HA 0.357 4.665 4.350 -0.069 0.000 0.320 154 E C -0.270 176.355 176.600 0.043 0.000 1.507 154 E CA -0.563 55.861 56.400 0.041 0.000 1.600 154 E CB 0.191 29.915 29.700 0.040 0.000 1.117 154 E HN 0.369 nan 8.360 nan 0.000 0.726 155 R N -1.053 119.484 120.500 0.062 0.000 3.958 155 R HA 0.114 4.412 4.340 -0.069 0.000 0.304 155 R C 0.085 176.409 176.300 0.039 0.000 1.016 155 R CA 0.792 56.914 56.100 0.036 0.000 1.222 155 R CB -0.064 30.250 30.300 0.024 0.000 1.304 155 R HN 0.625 nan 8.270 nan 0.000 0.462 156 Q N 1.779 121.592 119.800 0.022 0.000 2.036 156 Q HA 0.142 4.440 4.340 -0.069 0.000 0.195 156 Q C 0.567 176.564 176.000 -0.004 0.000 0.971 156 Q CA 1.683 57.501 55.803 0.024 0.000 0.826 156 Q CB -0.684 28.069 28.738 0.025 0.000 0.896 156 Q HN 0.679 nan 8.270 nan 0.000 0.449 157 N N -0.843 117.847 118.700 -0.018 0.000 2.260 157 N HA 0.385 5.083 4.740 -0.069 0.000 0.230 157 N C 0.982 176.445 175.510 -0.080 0.000 1.323 157 N CA 1.317 54.346 53.050 -0.035 0.000 0.897 157 N CB 0.245 38.716 38.487 -0.026 0.000 1.146 157 N HN 0.733 nan 8.380 nan 0.000 0.460 158 G N -1.343 107.405 108.800 -0.085 0.000 2.296 158 G HA2 -0.238 3.680 3.960 -0.069 0.000 0.282 158 G HA3 -0.238 3.680 3.960 -0.069 0.000 0.282 158 G C -0.548 174.231 174.900 -0.202 0.000 1.014 158 G CA 0.374 45.397 45.100 -0.129 0.000 0.812 158 G HN 0.337 nan 8.290 nan 0.000 0.508 159 V N 1.617 121.435 119.914 -0.160 0.000 2.326 159 V HA 0.480 4.558 4.120 -0.069 0.000 0.281 159 V C 0.473 176.510 176.094 -0.095 0.000 1.015 159 V CA -0.681 61.501 62.300 -0.195 0.000 0.823 159 V CB 1.321 33.060 31.823 -0.140 0.000 1.009 159 V HN 0.350 nan 8.190 nan 0.000 0.436 160 L N 4.852 126.008 121.223 -0.112 0.000 2.262 160 L HA 0.625 4.924 4.340 -0.069 0.000 0.288 160 L C -0.086 176.727 176.870 -0.095 0.000 1.035 160 L CA -0.456 54.343 54.840 -0.068 0.000 0.820 160 L CB 0.779 42.799 42.059 -0.065 0.000 1.204 160 L HN 0.459 nan 8.230 nan 0.000 0.424 161 N N 1.445 120.057 118.700 -0.147 0.000 2.502 161 N HA 0.532 5.230 4.740 -0.069 0.000 0.280 161 N C -0.559 174.579 175.510 -0.620 0.000 1.223 161 N CA -0.515 52.274 53.050 -0.435 0.000 0.966 161 N CB 1.966 40.071 38.487 -0.638 0.000 1.203 161 N HN 0.510 nan 8.380 nan 0.000 0.565 162 S N 0.034 115.177 115.700 -0.927 0.000 2.461 162 S HA 0.324 4.753 4.470 -0.069 0.000 0.245 162 S C -1.773 172.607 174.600 -0.367 0.000 1.039 162 S CA -0.761 57.164 58.200 -0.460 0.000 1.077 162 S CB -0.049 63.067 63.200 -0.139 0.000 1.171 162 S HN 0.413 nan 8.310 nan 0.000 0.433 163 W N 2.893 124.264 121.300 0.118 0.000 2.509 163 W HA 0.559 5.314 4.660 0.158 0.000 0.351 163 W C 0.749 177.329 176.519 0.103 0.000 1.107 163 W CA -0.766 56.657 57.345 0.129 0.000 1.264 163 W CB 1.447 30.975 29.460 0.113 0.000 1.312 163 W HN 0.668 nan 8.180 nan 0.000 0.608 164 T N -1.867 112.893 114.554 0.343 0.000 2.807 164 T HA 0.449 4.757 4.350 -0.069 0.000 0.277 164 T C -1.142 173.735 174.700 0.295 0.000 1.006 164 T CA -0.508 61.733 62.100 0.236 0.000 1.006 164 T CB 2.457 71.409 68.868 0.141 0.000 1.274 164 T HN 0.187 nan 8.240 nan 0.000 0.569 165 D N -0.867 119.674 120.400 0.236 0.000 2.506 165 D HA 0.334 4.932 4.640 -0.069 0.000 0.254 165 D C -0.512 175.855 176.300 0.112 0.000 1.089 165 D CA -0.599 53.613 54.000 0.354 0.000 1.050 165 D CB 1.416 42.368 40.800 0.253 0.000 1.221 165 D HN 0.679 nan 8.370 nan 0.000 0.589 166 Q N 1.210 120.960 119.800 -0.084 0.000 3.042 166 Q HA -0.111 4.187 4.340 -0.069 0.000 0.358 166 Q C -0.431 175.440 176.000 -0.214 0.000 1.064 166 Q CA 0.743 56.286 55.803 -0.434 0.000 1.188 166 Q CB 0.196 28.794 28.738 -0.233 0.000 0.967 166 Q HN 0.309 nan 8.270 nan 0.000 0.414 167 D N 1.257 121.517 120.400 -0.234 0.000 2.400 167 D HA -0.059 4.539 4.640 -0.069 0.000 0.238 167 D C 0.732 176.970 176.300 -0.103 0.000 1.157 167 D CA 0.616 54.538 54.000 -0.130 0.000 0.889 167 D CB 0.984 41.712 40.800 -0.121 0.000 1.199 167 D HN 0.676 nan 8.370 nan 0.000 0.436 168 S N 2.481 118.141 115.700 -0.066 0.000 2.382 168 S HA -0.193 4.235 4.470 -0.069 0.000 0.228 168 S C 1.970 176.541 174.600 -0.049 0.000 1.027 168 S CA 1.625 59.795 58.200 -0.048 0.000 0.991 168 S CB -0.330 62.852 63.200 -0.031 0.000 0.823 168 S HN 0.641 nan 8.310 nan 0.000 0.469 169 K N 1.415 121.782 120.400 -0.054 0.000 2.242 169 K HA 0.108 4.386 4.320 -0.069 0.000 0.200 169 K C 1.431 177.996 176.600 -0.059 0.000 1.050 169 K CA 1.115 57.374 56.287 -0.047 0.000 0.981 169 K CB -0.539 31.937 32.500 -0.040 0.000 0.795 169 K HN 0.776 nan 8.250 nan 0.000 0.477 170 D N -2.641 117.710 120.400 -0.081 0.000 2.539 170 D HA 0.116 4.714 4.640 -0.069 0.000 0.232 170 D C -0.239 175.980 176.300 -0.136 0.000 1.256 170 D CA 0.629 54.575 54.000 -0.091 0.000 0.810 170 D CB -0.069 40.688 40.800 -0.072 0.000 1.090 170 D HN 0.033 nan 8.370 nan 0.000 0.519 171 S N -0.263 115.339 115.700 -0.163 0.000 3.698 171 S HA -0.133 4.295 4.470 -0.069 0.000 0.338 171 S C 0.350 174.756 174.600 -0.324 0.000 1.089 171 S CA 1.049 59.109 58.200 -0.234 0.000 0.991 171 S CB -2.410 60.656 63.200 -0.224 0.000 0.909 171 S HN 0.874 nan 8.310 nan 0.000 0.485 172 T N -1.668 112.691 114.554 -0.325 0.000 2.940 172 T HA 0.802 5.110 4.350 -0.069 0.000 0.288 172 T C -0.527 173.812 174.700 -0.601 0.000 1.045 172 T CA -0.777 61.112 62.100 -0.352 0.000 1.018 172 T CB 1.192 69.965 68.868 -0.158 0.000 1.151 172 T HN 0.110 nan 8.240 nan 0.000 0.529 173 Y N -0.121 119.986 120.300 -0.321 0.000 2.487 173 Y HA 0.695 5.199 4.550 -0.078 0.000 0.337 173 Y C 0.523 175.878 175.900 -0.908 0.000 1.076 173 Y CA -0.777 56.990 58.100 -0.555 0.000 1.115 173 Y CB 2.305 40.413 38.460 -0.587 0.000 1.235 173 Y HN 0.882 nan 8.280 nan 0.000 0.468 174 S N 2.529 118.094 115.700 -0.225 0.000 2.564 174 S HA 0.713 5.142 4.470 -0.069 0.000 0.274 174 S C -1.179 173.600 174.600 0.297 0.000 1.124 174 S CA -1.010 57.224 58.200 0.056 0.000 0.869 174 S CB 2.286 65.534 63.200 0.079 0.000 1.105 174 S HN 0.683 nan 8.310 nan 0.000 0.472 175 M N 1.327 121.169 119.600 0.403 0.000 2.572 175 M HA 0.688 5.126 4.480 -0.069 0.000 0.299 175 M C -1.306 175.039 176.300 0.075 0.000 1.205 175 M CA -0.343 55.031 55.300 0.124 0.000 0.876 175 M CB 2.234 34.913 32.600 0.132 0.000 1.728 175 M HN 0.605 nan 8.290 nan 0.000 0.458 176 S N 2.246 117.888 115.700 -0.096 0.000 2.158 176 S HA 0.302 4.731 4.470 -0.069 0.000 0.160 176 S C -0.876 173.705 174.600 -0.031 0.000 1.693 176 S CA -0.477 57.757 58.200 0.057 0.000 1.251 176 S CB 0.441 63.728 63.200 0.145 0.000 1.153 176 S HN 0.742 nan 8.310 nan 0.000 0.439 177 S N 2.765 118.481 115.700 0.028 0.000 2.510 177 S HA 0.482 4.911 4.470 -0.069 0.000 0.279 177 S C -0.132 174.637 174.600 0.282 0.000 1.284 177 S CA 0.159 58.453 58.200 0.157 0.000 1.059 177 S CB 0.271 63.708 63.200 0.395 0.000 0.901 177 S HN 0.647 nan 8.310 nan 0.000 0.491 178 T N 6.157 120.766 114.554 0.092 0.000 2.840 178 T HA 0.358 4.666 4.350 -0.069 0.000 0.287 178 T C -0.644 173.853 174.700 -0.337 0.000 0.991 178 T CA -0.457 61.622 62.100 -0.035 0.000 0.964 178 T CB 0.978 69.804 68.868 -0.071 0.000 0.954 178 T HN 0.640 nan 8.240 nan 0.000 0.438 179 L N 4.056 124.830 121.223 -0.748 0.000 2.255 179 L HA 0.473 4.772 4.340 -0.069 0.000 0.289 179 L C -0.006 176.561 176.870 -0.505 0.000 1.046 179 L CA -0.068 54.200 54.840 -0.953 0.000 0.816 179 L CB 0.557 41.541 42.059 -1.792 0.000 1.197 179 L HN 0.602 nan 8.230 nan 0.000 0.427 180 T N 4.989 119.341 114.554 -0.338 0.000 2.907 180 T HA 0.837 5.145 4.350 -0.069 0.000 0.284 180 T C -0.129 174.464 174.700 -0.178 0.000 1.004 180 T CA -0.085 61.881 62.100 -0.223 0.000 1.063 180 T CB 1.557 70.333 68.868 -0.153 0.000 0.992 180 T HN 0.574 nan 8.240 nan 0.000 0.483 181 L N 0.772 121.917 121.223 -0.130 0.000 2.653 181 L HA 0.853 5.151 4.340 -0.069 0.000 0.257 181 L C 0.348 177.203 176.870 -0.024 0.000 0.969 181 L CA -1.264 53.539 54.840 -0.062 0.000 0.869 181 L CB 0.719 42.761 42.059 -0.028 0.000 1.439 181 L HN 0.938 nan 8.230 nan 0.000 0.414 182 T N -0.653 113.910 114.554 0.014 0.000 2.906 182 T HA 0.155 4.464 4.350 -0.069 0.000 0.320 182 T C 1.370 176.114 174.700 0.073 0.000 1.088 182 T CA 1.073 63.193 62.100 0.033 0.000 1.120 182 T CB 0.368 69.261 68.868 0.042 0.000 1.000 182 T HN 1.201 nan 8.240 nan 0.000 0.550 183 K N 1.909 122.350 120.400 0.068 0.000 2.020 183 K HA -0.200 4.078 4.320 -0.069 0.000 0.212 183 K C 1.723 178.414 176.600 0.153 0.000 1.050 183 K CA 2.759 59.114 56.287 0.112 0.000 0.929 183 K CB -0.581 31.966 32.500 0.078 0.000 0.714 183 K HN 0.864 nan 8.250 nan 0.000 0.443 184 D N 0.280 120.745 120.400 0.107 0.000 2.123 184 D HA -0.202 4.397 4.640 -0.069 0.000 0.196 184 D C 1.843 178.232 176.300 0.148 0.000 0.992 184 D CA 1.200 55.260 54.000 0.101 0.000 0.833 184 D CB -0.172 40.670 40.800 0.069 0.000 0.954 184 D HN 0.273 nan 8.370 nan 0.000 0.455 185 E N -0.198 120.108 120.200 0.176 0.000 2.051 185 E HA -0.216 4.093 4.350 -0.069 0.000 0.192 185 E C 1.929 178.771 176.600 0.403 0.000 0.991 185 E CA 0.756 57.312 56.400 0.261 0.000 0.799 185 E CB -0.280 29.531 29.700 0.185 0.000 0.748 185 E HN 0.373 nan 8.360 nan 0.000 0.449 186 Y N 2.179 122.591 120.300 0.187 0.000 2.014 186 Y HA -0.229 4.285 4.550 -0.060 0.000 0.272 186 Y C 1.866 177.940 175.900 0.290 0.000 1.164 186 Y CA 2.244 60.467 58.100 0.204 0.000 1.114 186 Y CB -0.578 37.904 38.460 0.036 0.000 0.961 186 Y HN 0.075 nan 8.280 nan 0.000 0.489 187 E N -0.100 120.105 120.200 0.007 0.000 2.515 187 E HA -0.144 4.164 4.350 -0.069 0.000 0.201 187 E C 1.705 178.290 176.600 -0.026 0.000 1.071 187 E CA 0.426 56.756 56.400 -0.116 0.000 0.880 187 E CB -0.141 29.540 29.700 -0.030 0.000 0.828 187 E HN 0.516 nan 8.360 nan 0.000 0.540 188 R N 0.115 120.655 120.500 0.065 0.000 2.334 188 R HA 0.145 4.444 4.340 -0.069 0.000 0.216 188 R C 0.497 176.622 176.300 -0.291 0.000 0.905 188 R CA 0.193 56.251 56.100 -0.070 0.000 1.064 188 R CB 0.433 30.702 30.300 -0.053 0.000 1.046 188 R HN 0.205 nan 8.270 nan 0.000 0.508 189 H N -1.931 117.147 119.070 0.014 0.000 2.906 189 H HA 0.250 4.767 4.556 -0.066 0.000 0.337 189 H C 0.038 175.326 175.328 -0.066 0.000 1.257 189 H CA -0.775 55.245 56.048 -0.048 0.000 1.192 189 H CB 1.965 31.674 29.762 -0.088 0.000 1.912 189 H HN -0.166 nan 8.280 nan 0.000 0.573 190 N N -0.803 117.865 118.700 -0.054 0.000 2.509 190 N HA -0.031 4.667 4.740 -0.069 0.000 0.254 190 N C -0.197 175.195 175.510 -0.198 0.000 1.064 190 N CA 0.227 53.237 53.050 -0.067 0.000 0.865 190 N CB 0.746 39.183 38.487 -0.082 0.000 1.659 190 N HN 0.291 nan 8.380 nan 0.000 0.495 191 S N 0.115 115.594 115.700 -0.369 0.000 2.489 191 S HA 0.411 4.840 4.470 -0.069 0.000 0.277 191 S C -1.552 172.674 174.600 -0.624 0.000 1.230 191 S CA -0.264 57.697 58.200 -0.400 0.000 1.053 191 S CB -0.173 62.877 63.200 -0.249 0.000 0.955 191 S HN 0.195 nan 8.310 nan 0.000 0.488 192 Y N 2.435 122.522 120.300 -0.355 0.000 2.329 192 Y HA 0.372 4.880 4.550 -0.070 0.000 0.328 192 Y C 0.288 176.181 175.900 -0.012 0.000 0.992 192 Y CA -0.801 57.262 58.100 -0.061 0.000 1.151 192 Y CB 1.956 40.532 38.460 0.194 0.000 1.150 192 Y HN 0.447 nan 8.280 nan 0.000 0.450 193 T N 1.924 116.541 114.554 0.105 0.000 2.824 193 T HA 0.297 4.605 4.350 -0.069 0.000 0.282 193 T C -0.982 173.600 174.700 -0.197 0.000 0.993 193 T CA -0.579 61.504 62.100 -0.028 0.000 0.967 193 T CB 1.307 70.142 68.868 -0.055 0.000 0.960 193 T HN 0.722 nan 8.240 nan 0.000 0.441 194 c N 3.640 122.006 118.600 -0.391 0.000 2.285 194 c HA 0.571 5.099 4.570 -0.069 0.000 0.335 194 c C 0.268 174.138 174.090 -0.367 0.000 1.267 194 c CA -0.414 55.505 56.329 -0.684 0.000 1.762 194 c CB -0.981 41.017 42.510 -0.853 0.000 2.365 194 c HN 1.020 nan 8.230 nan 0.000 0.527 195 E N 3.860 123.881 120.200 -0.299 0.000 2.158 195 E HA 0.693 5.001 4.350 -0.069 0.000 0.271 195 E C -0.803 175.722 176.600 -0.125 0.000 0.911 195 E CA -0.289 56.017 56.400 -0.157 0.000 0.767 195 E CB 1.446 31.090 29.700 -0.093 0.000 1.120 195 E HN 0.902 nan 8.360 nan 0.000 0.405 196 A N 2.979 125.741 122.820 -0.098 0.000 2.393 196 A HA 0.572 4.850 4.320 -0.069 0.000 0.306 196 A C -0.672 176.883 177.584 -0.048 0.000 1.050 196 A CA -0.717 51.274 52.037 -0.076 0.000 0.724 196 A CB 1.668 20.606 19.000 -0.103 0.000 1.248 196 A HN 0.593 nan 8.150 nan 0.000 0.424 197 T N -0.035 114.499 114.554 -0.033 0.000 2.772 197 T HA 0.631 4.940 4.350 -0.069 0.000 0.288 197 T C -0.470 174.223 174.700 -0.012 0.000 0.994 197 T CA -0.424 61.666 62.100 -0.016 0.000 0.951 197 T CB 0.515 69.373 68.868 -0.018 0.000 0.933 197 T HN 0.744 nan 8.240 nan 0.000 0.447 198 H N 2.434 121.447 119.070 -0.095 0.000 2.864 198 H HA 0.439 4.950 4.556 -0.074 0.000 0.354 198 H C 0.597 175.902 175.328 -0.040 0.000 1.208 198 H CA -0.867 55.121 56.048 -0.099 0.000 1.191 198 H CB 2.528 32.198 29.762 -0.153 0.000 1.889 198 H HN 0.763 nan 8.280 nan 0.000 0.574 199 K N 0.128 120.521 120.400 -0.011 0.000 2.459 199 K HA -0.030 4.248 4.320 -0.069 0.000 0.193 199 K C 0.842 177.560 176.600 0.196 0.000 1.030 199 K CA 1.290 57.617 56.287 0.066 0.000 1.026 199 K CB 0.132 32.615 32.500 -0.028 0.000 0.809 199 K HN 0.529 nan 8.250 nan 0.000 0.504 200 T N -2.726 112.036 114.554 0.346 0.000 3.067 200 T HA 0.072 4.381 4.350 -0.069 0.000 0.257 200 T C 0.700 175.456 174.700 0.094 0.000 1.105 200 T CA -0.168 62.041 62.100 0.181 0.000 1.104 200 T CB 0.257 69.186 68.868 0.102 0.000 0.925 200 T HN 0.031 nan 8.240 nan 0.000 0.498 201 S N -0.082 115.669 115.700 0.086 0.000 2.614 201 S HA 0.421 4.849 4.470 -0.069 0.000 0.288 201 S C 0.907 175.527 174.600 0.034 0.000 1.137 201 S CA -0.636 57.590 58.200 0.044 0.000 0.992 201 S CB 1.582 64.796 63.200 0.024 0.000 1.026 201 S HN 0.262 nan 8.310 nan 0.000 0.486 202 T N 2.628 117.196 114.554 0.023 0.000 2.849 202 T HA -0.039 4.269 4.350 -0.069 0.000 0.270 202 T C 0.784 175.488 174.700 0.008 0.000 1.066 202 T CA 1.224 63.333 62.100 0.015 0.000 1.130 202 T CB -0.094 68.781 68.868 0.012 0.000 0.864 202 T HN 0.630 nan 8.240 nan 0.000 0.481 203 S N 1.643 117.346 115.700 0.005 0.000 2.681 203 S HA 0.473 4.901 4.470 -0.069 0.000 0.299 203 S C -2.822 171.775 174.600 -0.006 0.000 1.113 203 S CA -1.689 56.509 58.200 -0.002 0.000 1.013 203 S CB 1.352 64.548 63.200 -0.006 0.000 1.076 203 S HN 0.072 nan 8.310 nan 0.000 0.534 204 P HA 0.277 nan 4.420 nan 0.000 0.268 204 P C -0.552 176.727 177.300 -0.034 0.000 1.541 204 P CA -0.304 62.783 63.100 -0.023 0.000 1.093 204 P CB -0.627 31.058 31.700 -0.025 0.000 1.551 205 I N 3.760 124.309 120.570 -0.035 0.000 2.906 205 I HA -0.054 4.075 4.170 -0.069 0.000 0.301 205 I C 1.415 177.492 176.117 -0.067 0.000 1.221 205 I CA 0.591 61.863 61.300 -0.045 0.000 1.435 205 I CB -0.242 37.730 38.000 -0.047 0.000 1.345 205 I HN 0.206 nan 8.210 nan 0.000 0.558 206 V N 3.350 123.223 119.914 -0.068 0.000 3.119 206 V HA 0.796 4.875 4.120 -0.069 0.000 0.311 206 V C -0.664 175.377 176.094 -0.088 0.000 1.259 206 V CA -0.869 61.375 62.300 -0.092 0.000 1.067 206 V CB 2.515 34.288 31.823 -0.084 0.000 1.123 206 V HN 0.674 nan 8.190 nan 0.000 0.463 207 K N 0.764 121.102 120.400 -0.102 0.000 2.557 207 K HA 0.720 4.998 4.320 -0.069 0.000 0.261 207 K C -1.439 175.132 176.600 -0.047 0.000 0.932 207 K CA 0.088 56.327 56.287 -0.081 0.000 0.829 207 K CB 2.050 34.483 32.500 -0.113 0.000 1.358 207 K HN 1.428 nan 8.250 nan 0.000 0.430 208 S N 1.106 116.811 115.700 0.009 0.000 2.547 208 S HA 0.770 5.198 4.470 -0.069 0.000 0.270 208 S C -0.796 173.893 174.600 0.148 0.000 1.150 208 S CA -0.935 57.306 58.200 0.067 0.000 0.850 208 S CB 1.254 64.444 63.200 -0.015 0.000 1.118 208 S HN 0.504 nan 8.310 nan 0.000 0.461 209 F N 0.203 120.179 119.950 0.042 0.000 2.790 209 F HA 0.752 5.236 4.527 -0.072 0.000 0.386 209 F C -0.547 175.310 175.800 0.095 0.000 1.206 209 F CA -1.016 57.017 58.000 0.055 0.000 1.109 209 F CB 1.091 40.125 39.000 0.056 0.000 1.469 209 F HN 0.670 nan 8.300 nan 0.000 0.513 210 N N 1.423 120.191 118.700 0.115 0.000 2.549 210 N HA 0.215 4.914 4.740 -0.069 0.000 0.281 210 N C -1.538 174.059 175.510 0.145 0.000 1.084 210 N CA -0.475 52.552 53.050 -0.038 0.000 0.862 210 N CB 1.790 40.287 38.487 0.017 0.000 1.333 210 N HN 0.792 nan 8.380 nan 0.000 0.523 211 R N 2.742 123.280 120.500 0.064 0.000 2.623 211 R HA 0.153 4.451 4.340 -0.069 0.000 0.271 211 R C -0.820 175.525 176.300 0.075 0.000 1.043 211 R CA 0.514 56.728 56.100 0.191 0.000 1.083 211 R CB 0.351 30.697 30.300 0.077 0.000 0.974 211 R HN 0.641 nan 8.270 nan 0.000 0.436 212 N N 0.450 119.195 118.700 0.076 0.000 2.484 212 N HA 0.492 5.190 4.740 -0.069 0.000 0.269 212 N C -1.668 173.859 175.510 0.029 0.000 1.237 212 N CA -0.206 52.866 53.050 0.037 0.000 0.838 212 N CB 2.082 40.596 38.487 0.045 0.000 1.593 212 N HN 0.700 nan 8.380 nan 0.000 0.485 213 E N 0.000 120.208 120.200 0.013 0.000 2.725 213 E HA 0.000 4.308 4.350 -0.069 0.000 0.291 213 E CA 0.000 nan 56.400 nan 0.000 0.976 213 E CB 0.000 nan 29.700 nan 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440