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 1jy7_1_U DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 2.731 123.970 121.223 0.027 0.000 3.133 2 L HA -0.101 4.239 4.340 -0.000 0.000 0.697 2 L C 0.495 177.374 176.870 0.016 0.000 1.093 2 L CA 0.332 55.191 54.840 0.032 0.000 1.305 2 L CB -1.566 40.524 42.059 0.050 0.000 1.841 2 L HN 0.815 nan 8.230 nan 0.000 0.896 3 S N 2.268 117.974 115.700 0.010 0.000 2.612 3 S HA 0.351 4.821 4.470 -0.000 0.000 0.253 3 S C -0.609 173.991 174.600 0.000 0.000 1.346 3 S CA -0.353 57.849 58.200 0.004 0.000 0.976 3 S CB 0.737 63.937 63.200 0.001 0.000 0.949 3 S HN 0.515 nan 8.310 nan 0.000 0.584 4 P HA -0.129 nan 4.420 nan 0.000 0.214 4 P C 1.644 178.939 177.300 -0.009 0.000 1.163 4 P CA 1.974 65.071 63.100 -0.005 0.000 0.883 4 P CB -0.553 31.145 31.700 -0.004 0.000 0.788 5 A N 0.562 123.378 122.820 -0.007 0.000 1.892 5 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 5 A C 2.051 179.628 177.584 -0.011 0.000 1.188 5 A CA 2.496 54.528 52.037 -0.008 0.000 0.631 5 A CB -1.601 17.395 19.000 -0.007 0.000 0.822 5 A HN 0.120 nan 8.150 nan 0.000 0.447 6 D N 0.144 120.539 120.400 -0.008 0.000 2.242 6 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 6 D C 1.934 178.216 176.300 -0.031 0.000 1.005 6 D CA 2.096 56.092 54.000 -0.007 0.000 0.856 6 D CB -0.541 40.265 40.800 0.009 0.000 1.001 6 D HN 0.758 nan 8.370 nan 0.000 0.452 7 K N 0.057 120.433 120.400 -0.040 0.000 2.362 7 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 7 K C 1.852 178.408 176.600 -0.074 0.000 1.045 7 K CA 1.338 57.576 56.287 -0.082 0.000 0.936 7 K CB -0.416 32.049 32.500 -0.058 0.000 0.747 7 K HN 0.060 nan 8.250 nan 0.000 0.467 8 T N 1.381 115.911 114.554 -0.041 0.000 2.809 8 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 8 T C 1.383 176.071 174.700 -0.019 0.000 1.039 8 T CA 1.446 63.531 62.100 -0.026 0.000 1.141 8 T CB -0.263 68.597 68.868 -0.013 0.000 0.869 8 T HN 0.343 nan 8.240 nan 0.000 0.437 9 N N 1.177 119.868 118.700 -0.015 0.000 2.084 9 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 9 N C 1.883 177.396 175.510 0.006 0.000 1.030 9 N CA 0.827 53.878 53.050 0.002 0.000 0.849 9 N CB -0.867 37.622 38.487 0.003 0.000 1.012 9 N HN 0.114 nan 8.380 nan 0.000 0.423 10 V N 1.350 121.238 119.914 -0.043 0.000 2.278 10 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 10 V C 2.050 178.126 176.094 -0.029 0.000 1.062 10 V CA 1.745 63.984 62.300 -0.101 0.000 1.038 10 V CB -0.528 31.082 31.823 -0.355 0.000 0.646 10 V HN 0.361 nan 8.190 nan 0.000 0.447 11 K N 0.242 120.617 120.400 -0.043 0.000 1.991 11 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 11 K C 2.389 179.038 176.600 0.082 0.000 1.049 11 K CA 1.620 57.920 56.287 0.022 0.000 0.932 11 K CB -0.621 31.873 32.500 -0.009 0.000 0.717 11 K HN 0.465 nan 8.250 nan 0.000 0.441 12 A N 1.720 124.573 122.820 0.056 0.000 1.884 12 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 12 A C 2.440 180.080 177.584 0.093 0.000 1.197 12 A CA 2.440 54.514 52.037 0.061 0.000 0.637 12 A CB -1.042 17.985 19.000 0.045 0.000 0.827 12 A HN 0.403 nan 8.150 nan 0.000 0.450 13 A N -2.108 120.788 122.820 0.127 0.000 1.873 13 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 13 A C 2.156 179.872 177.584 0.220 0.000 1.186 13 A CA 1.308 53.448 52.037 0.172 0.000 0.616 13 A CB -0.907 18.218 19.000 0.207 0.000 0.823 13 A HN 0.845 nan 8.150 nan 0.000 0.442 14 W N 0.774 122.101 121.300 0.044 0.000 2.465 14 W HA -0.081 4.579 4.660 -0.000 0.000 0.268 14 W C 1.896 178.439 176.519 0.041 0.000 1.242 14 W CA 1.013 58.390 57.345 0.052 0.000 1.248 14 W CB -0.070 29.392 29.460 0.002 0.000 1.118 14 W HN 0.407 nan 8.180 nan 0.000 0.587 15 G N 0.639 109.504 108.800 0.107 0.000 2.394 15 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 15 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 15 G C 1.484 176.364 174.900 -0.034 0.000 1.165 15 G CA 0.414 45.524 45.100 0.018 0.000 0.784 15 G HN -0.005 nan 8.290 nan 0.000 0.535 16 K N 0.674 121.079 120.400 0.009 0.000 2.519 16 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 16 K C 2.308 178.913 176.600 0.007 0.000 1.041 16 K CA 0.362 56.662 56.287 0.023 0.000 0.954 16 K CB -0.137 32.401 32.500 0.065 0.000 0.774 16 K HN 0.349 nan 8.250 nan 0.000 0.480 17 V N -0.255 119.592 119.914 -0.111 0.000 2.283 17 V HA -0.004 4.116 4.120 -0.000 0.000 0.239 17 V C 1.888 177.846 176.094 -0.228 0.000 1.035 17 V CA 1.566 63.748 62.300 -0.197 0.000 1.018 17 V CB -1.061 30.419 31.823 -0.572 0.000 0.658 17 V HN 0.504 nan 8.190 nan 0.000 0.459 18 G N 0.587 109.198 108.800 -0.315 0.000 2.675 18 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.312 18 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.312 18 G C 1.216 175.923 174.900 -0.321 0.000 1.186 18 G CA 0.957 45.896 45.100 -0.270 0.000 0.965 18 G HN 1.210 nan 8.290 nan 0.000 0.548 19 A N -0.906 121.673 122.820 -0.402 0.000 2.119 19 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 19 A C 1.861 179.149 177.584 -0.493 0.000 1.152 19 A CA 1.889 53.677 52.037 -0.415 0.000 0.708 19 A CB -0.505 18.236 19.000 -0.432 0.000 0.805 19 A HN 0.742 nan 8.150 nan 0.000 0.460 20 H N -0.282 118.509 119.070 -0.465 0.000 2.462 20 H HA 0.085 4.641 4.556 -0.000 0.000 0.292 20 H C 2.490 177.302 175.328 -0.860 0.000 1.049 20 H CA 0.885 56.458 56.048 -0.792 0.000 1.334 20 H CB -0.473 28.567 29.762 -1.203 0.000 1.404 20 H HN 0.522 nan 8.280 nan 0.000 0.544 21 A N 1.207 123.715 122.820 -0.521 0.000 1.915 21 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 21 A C 2.844 180.347 177.584 -0.136 0.000 1.198 21 A CA 2.101 53.924 52.037 -0.357 0.000 0.647 21 A CB -1.332 17.484 19.000 -0.307 0.000 0.825 21 A HN 0.490 nan 8.150 nan 0.000 0.456 22 G N -0.786 107.937 108.800 -0.129 0.000 2.421 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 22 G C 1.408 176.301 174.900 -0.012 0.000 1.171 22 G CA 1.028 46.104 45.100 -0.039 0.000 0.775 22 G HN 0.703 nan 8.290 nan 0.000 0.543 23 E N -0.181 119.974 120.200 -0.075 0.000 2.031 23 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 23 E C 2.235 178.922 176.600 0.145 0.000 0.994 23 E CA 1.128 57.525 56.400 -0.005 0.000 0.800 23 E CB -0.430 29.231 29.700 -0.064 0.000 0.752 23 E HN 0.676 nan 8.360 nan 0.000 0.447 24 Y N 0.853 121.130 120.300 -0.039 0.000 2.193 24 Y HA -0.227 4.323 4.550 -0.000 0.000 0.285 24 Y C 2.740 178.676 175.900 0.060 0.000 1.166 24 Y CA 0.202 58.301 58.100 -0.001 0.000 1.181 24 Y CB -0.503 37.948 38.460 -0.016 0.000 0.976 24 Y HN 0.181 nan 8.280 nan 0.000 0.520 25 G N 0.240 109.184 108.800 0.240 0.000 2.514 25 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 25 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 25 G C 1.861 176.854 174.900 0.155 0.000 1.198 25 G CA 1.223 46.444 45.100 0.203 0.000 0.780 25 G HN 0.461 nan 8.290 nan 0.000 0.565 26 A N 0.501 123.399 122.820 0.128 0.000 1.940 26 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 26 A C 2.163 179.796 177.584 0.080 0.000 1.176 26 A CA 2.137 54.233 52.037 0.099 0.000 0.631 26 A CB -0.510 18.527 19.000 0.062 0.000 0.814 26 A HN 0.531 nan 8.150 nan 0.000 0.446 27 E N -0.120 120.137 120.200 0.096 0.000 2.038 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 27 E C 2.201 178.833 176.600 0.054 0.000 1.000 27 E CA 1.205 57.654 56.400 0.082 0.000 0.803 27 E CB -0.311 29.466 29.700 0.128 0.000 0.750 27 E HN 0.534 nan 8.360 nan 0.000 0.448 28 A N 1.238 124.094 122.820 0.061 0.000 1.859 28 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 28 A C 2.268 179.833 177.584 -0.032 0.000 1.198 28 A CA 1.732 53.780 52.037 0.018 0.000 0.629 28 A CB -1.025 18.006 19.000 0.053 0.000 0.830 28 A HN 0.360 nan 8.150 nan 0.000 0.446 29 L N -0.979 120.230 121.223 -0.023 0.000 1.990 29 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 29 L C 2.757 179.580 176.870 -0.078 0.000 1.072 29 L CA 2.218 56.982 54.840 -0.127 0.000 0.755 29 L CB -0.559 41.527 42.059 0.045 0.000 0.889 29 L HN 0.682 nan 8.230 nan 0.000 0.432 30 E N 0.191 120.449 120.200 0.098 0.000 2.038 30 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 30 E C 2.322 178.983 176.600 0.101 0.000 1.000 30 E CA 1.376 57.876 56.400 0.168 0.000 0.803 30 E CB -0.001 29.744 29.700 0.075 0.000 0.750 30 E HN 0.304 nan 8.360 nan 0.000 0.448 31 R N -0.085 120.433 120.500 0.030 0.000 2.117 31 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 31 R C 2.535 178.844 176.300 0.014 0.000 1.143 31 R CA 1.925 58.029 56.100 0.007 0.000 0.968 31 R CB -0.375 29.910 30.300 -0.026 0.000 0.863 31 R HN 0.399 nan 8.270 nan 0.000 0.444 32 M N -0.110 119.470 119.600 -0.035 0.000 2.064 32 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 32 M C 1.530 177.841 176.300 0.019 0.000 1.073 32 M CA 1.783 57.081 55.300 -0.004 0.000 1.124 32 M CB -0.100 32.337 32.600 -0.272 0.000 1.326 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.831 120.815 119.950 0.057 0.000 2.154 33 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 33 F C 2.183 178.003 175.800 0.033 0.000 1.087 33 F CA 1.429 59.452 58.000 0.039 0.000 1.274 33 F CB -1.003 37.984 39.000 -0.021 0.000 1.009 33 F HN 0.184 nan 8.300 nan 0.000 0.485 34 L N -1.288 120.042 121.223 0.180 0.000 2.044 34 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 34 L C 2.474 179.319 176.870 -0.042 0.000 1.075 34 L CA 1.369 56.250 54.840 0.069 0.000 0.747 34 L CB -0.628 41.459 42.059 0.048 0.000 0.903 34 L HN 0.060 nan 8.230 nan 0.000 0.435 35 S N -0.695 114.915 115.700 -0.149 0.000 2.371 35 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 35 S C 0.423 174.616 174.600 -0.678 0.000 1.029 35 S CA 0.886 58.793 58.200 -0.487 0.000 0.978 35 S CB -0.050 62.708 63.200 -0.737 0.000 0.833 35 S HN 0.197 nan 8.310 nan 0.000 0.466 36 F N 0.962 120.934 119.950 0.036 0.000 2.371 36 F HA 0.412 4.939 4.527 -0.000 0.000 0.343 36 F C -2.212 173.632 175.800 0.073 0.000 1.150 36 F CA -2.435 55.591 58.000 0.042 0.000 1.220 36 F CB 0.788 39.800 39.000 0.021 0.000 1.475 36 F HN -0.028 nan 8.300 nan 0.000 0.521 37 P HA -0.246 nan 4.420 nan 0.000 0.217 37 P C 2.100 179.518 177.300 0.197 0.000 1.151 37 P CA 1.782 64.984 63.100 0.169 0.000 0.849 37 P CB 0.167 31.927 31.700 0.101 0.000 0.787 38 T N -1.238 113.429 114.554 0.189 0.000 2.778 38 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 38 T C 1.663 176.505 174.700 0.237 0.000 1.050 38 T CA 2.345 64.553 62.100 0.179 0.000 1.137 38 T CB -1.226 67.737 68.868 0.158 0.000 0.860 38 T HN 0.266 nan 8.240 nan 0.000 0.468 39 T N -0.550 114.166 114.554 0.269 0.000 3.007 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 39 T C 1.784 176.791 174.700 0.512 0.000 1.107 39 T CA 0.771 63.064 62.100 0.321 0.000 1.118 39 T CB -0.350 68.611 68.868 0.155 0.000 0.889 39 T HN 0.489 nan 8.240 nan 0.000 0.506 40 K N 0.829 121.505 120.400 0.460 0.000 2.362 40 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 40 K C 2.203 178.983 176.600 0.300 0.000 1.046 40 K CA 1.140 57.675 56.287 0.413 0.000 0.952 40 K CB -0.444 32.182 32.500 0.211 0.000 0.753 40 K HN 0.361 nan 8.250 nan 0.000 0.466 41 T N 0.656 115.352 114.554 0.236 0.000 2.849 41 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 41 T C 1.242 175.905 174.700 -0.062 0.000 1.066 41 T CA 1.223 63.353 62.100 0.050 0.000 1.130 41 T CB -0.217 68.619 68.868 -0.054 0.000 0.864 41 T HN 0.293 nan 8.240 nan 0.000 0.481 42 Y N -0.617 119.683 120.300 -0.000 0.000 2.544 42 Y HA 0.218 4.768 4.550 -0.000 0.000 0.286 42 Y C 0.345 175.925 175.900 -0.535 0.000 1.141 42 Y CA 0.040 57.981 58.100 -0.265 0.000 1.299 42 Y CB 0.087 38.308 38.460 -0.398 0.000 1.030 42 Y HN 0.156 nan 8.280 nan 0.000 0.543 43 F N 0.656 120.583 119.950 -0.038 0.000 2.523 43 F HA 0.322 4.849 4.527 -0.000 0.000 0.322 43 F C -1.748 173.886 175.800 -0.276 0.000 1.361 43 F CA -2.795 54.975 58.000 -0.383 0.000 1.151 43 F CB 0.444 38.987 39.000 -0.762 0.000 1.391 43 F HN -0.135 nan 8.300 nan 0.000 0.566 44 P HA -0.232 nan 4.420 nan 0.000 0.213 44 P C 1.632 179.016 177.300 0.140 0.000 1.170 44 P CA 1.975 65.145 63.100 0.118 0.000 0.893 44 P CB -0.125 31.659 31.700 0.140 0.000 0.784 45 H N -1.053 118.099 119.070 0.136 0.000 2.489 45 H HA 0.004 4.560 4.556 -0.000 0.000 0.295 45 H C 1.035 176.535 175.328 0.287 0.000 1.082 45 H CA 0.103 56.263 56.048 0.186 0.000 1.295 45 H CB -1.880 28.001 29.762 0.200 0.000 1.380 45 H HN 0.156 nan 8.280 nan 0.000 0.548 46 F N 1.983 121.664 119.950 -0.448 0.000 2.539 46 F HA -0.009 4.518 4.527 -0.000 0.000 0.340 46 F C 0.971 176.662 175.800 -0.182 0.000 1.185 46 F CA -0.411 57.402 58.000 -0.311 0.000 1.333 46 F CB 0.536 39.316 39.000 -0.367 0.000 1.152 46 F HN 0.114 nan 8.300 nan 0.000 0.602 47 D N 3.318 123.659 120.400 -0.099 0.000 2.329 47 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 47 D C -0.215 176.004 176.300 -0.134 0.000 1.088 47 D CA -0.366 53.570 54.000 -0.106 0.000 0.835 47 D CB 0.971 41.692 40.800 -0.132 0.000 1.078 47 D HN 0.202 nan 8.370 nan 0.000 0.495 48 L N 3.082 124.231 121.223 -0.124 0.000 2.818 48 L HA 0.137 4.477 4.340 -0.000 0.000 0.243 48 L C 1.145 177.956 176.870 -0.098 0.000 1.185 48 L CA -0.067 54.667 54.840 -0.176 0.000 0.988 48 L CB -1.505 40.385 42.059 -0.282 0.000 1.292 48 L HN 0.410 nan 8.230 nan 0.000 0.519 49 S N -1.623 114.042 115.700 -0.059 0.000 2.641 49 S HA -0.083 4.387 4.470 -0.000 0.000 0.251 49 S C 1.429 176.039 174.600 0.016 0.000 1.332 49 S CA 0.360 58.557 58.200 -0.004 0.000 0.968 49 S CB 0.529 63.732 63.200 0.004 0.000 0.987 49 S HN 0.445 nan 8.310 nan 0.000 0.587 50 H N 0.050 119.111 119.070 -0.015 0.000 2.333 50 H HA 0.135 4.691 4.556 -0.000 0.000 0.302 50 H C 2.160 177.488 175.328 -0.001 0.000 1.075 50 H CA 2.107 58.155 56.048 -0.001 0.000 1.348 50 H CB -0.919 28.845 29.762 0.002 0.000 1.393 50 H HN 0.684 nan 8.280 nan 0.000 0.509 51 G N -0.629 108.190 108.800 0.031 0.000 2.430 51 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 51 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 51 G C 0.452 175.315 174.900 -0.062 0.000 1.146 51 G CA 0.436 45.526 45.100 -0.017 0.000 0.793 51 G HN 0.492 nan 8.290 nan 0.000 0.537 52 S N 0.353 116.015 115.700 -0.064 0.000 4.620 52 S HA -0.036 4.434 4.470 -0.000 0.000 0.552 52 S C 1.702 176.241 174.600 -0.101 0.000 0.994 52 S CA 0.575 58.719 58.200 -0.094 0.000 0.991 52 S CB 0.028 63.153 63.200 -0.125 0.000 1.522 52 S HN 0.864 nan 8.310 nan 0.000 0.402 53 A N 4.882 127.643 122.820 -0.099 0.000 2.014 53 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 53 A C 2.064 179.580 177.584 -0.114 0.000 1.163 53 A CA 1.394 53.381 52.037 -0.084 0.000 0.652 53 A CB -0.350 18.610 19.000 -0.065 0.000 0.808 53 A HN 0.927 nan 8.150 nan 0.000 0.449 54 Q N -0.501 119.165 119.800 -0.223 0.000 2.084 54 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 54 Q C 2.095 177.962 176.000 -0.222 0.000 0.978 54 Q CA 1.761 57.331 55.803 -0.388 0.000 0.844 54 Q CB -0.226 27.965 28.738 -0.913 0.000 0.898 54 Q HN 0.516 nan 8.270 nan 0.000 0.426 55 V N 0.603 120.424 119.914 -0.155 0.000 2.323 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 55 V C 2.135 178.270 176.094 0.069 0.000 1.041 55 V CA 1.708 64.027 62.300 0.031 0.000 1.025 55 V CB -0.395 31.420 31.823 -0.013 0.000 0.656 55 V HN 0.200 nan 8.190 nan 0.000 0.451 56 K N 1.038 121.438 120.400 0.001 0.000 2.063 56 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 56 K C 1.997 178.621 176.600 0.039 0.000 1.048 56 K CA 1.778 58.071 56.287 0.009 0.000 0.928 56 K CB -0.919 31.568 32.500 -0.023 0.000 0.713 56 K HN 0.440 nan 8.250 nan 0.000 0.442 57 G N -1.099 107.723 108.800 0.036 0.000 2.396 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 57 G C 1.502 176.468 174.900 0.110 0.000 1.166 57 G CA 0.563 45.694 45.100 0.051 0.000 0.793 57 G HN 0.395 nan 8.290 nan 0.000 0.533 58 H N 1.304 120.439 119.070 0.108 0.000 2.495 58 H HA -0.005 4.551 4.556 -0.000 0.000 0.287 58 H C 2.619 178.048 175.328 0.169 0.000 1.033 58 H CA 1.195 57.364 56.048 0.202 0.000 1.307 58 H CB -0.256 29.727 29.762 0.369 0.000 1.401 58 H HN 0.309 nan 8.280 nan 0.000 0.555 59 G N 0.485 109.441 108.800 0.259 0.000 2.422 59 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 59 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 59 G C 1.853 176.842 174.900 0.149 0.000 1.140 59 G CA 0.575 45.794 45.100 0.199 0.000 0.775 59 G HN 0.352 nan 8.290 nan 0.000 0.545 60 K N 0.449 120.910 120.400 0.101 0.000 2.116 60 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 60 K C 2.395 179.039 176.600 0.072 0.000 1.052 60 K CA 0.713 57.044 56.287 0.072 0.000 0.952 60 K CB -0.152 32.370 32.500 0.037 0.000 0.729 60 K HN 0.138 nan 8.250 nan 0.000 0.446 61 K N 0.343 120.761 120.400 0.030 0.000 2.074 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 61 K C 1.950 178.583 176.600 0.054 0.000 1.048 61 K CA 1.743 58.020 56.287 -0.016 0.000 0.926 61 K CB -0.072 32.300 32.500 -0.213 0.000 0.713 61 K HN 0.015 nan 8.250 nan 0.000 0.444 62 V N 0.866 120.848 119.914 0.114 0.000 2.453 62 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 62 V C 2.284 178.493 176.094 0.193 0.000 1.048 62 V CA 1.755 64.160 62.300 0.175 0.000 1.049 62 V CB -0.539 31.423 31.823 0.232 0.000 0.672 62 V HN 0.346 nan 8.190 nan 0.000 0.457 63 A N 0.241 123.188 122.820 0.212 0.000 1.865 63 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 63 A C 2.042 179.808 177.584 0.303 0.000 1.191 63 A CA 2.136 54.351 52.037 0.297 0.000 0.623 63 A CB -0.758 18.371 19.000 0.216 0.000 0.826 63 A HN 0.529 nan 8.150 nan 0.000 0.444 64 D N 0.052 120.569 120.400 0.194 0.000 2.133 64 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 64 D C 2.232 178.631 176.300 0.166 0.000 0.997 64 D CA 1.589 55.688 54.000 0.166 0.000 0.840 64 D CB -0.426 40.437 40.800 0.105 0.000 0.947 64 D HN 0.454 nan 8.370 nan 0.000 0.452 65 A N 0.963 123.871 122.820 0.147 0.000 1.883 65 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 65 A C 2.462 180.113 177.584 0.111 0.000 1.186 65 A CA 1.002 53.112 52.037 0.122 0.000 0.624 65 A CB -0.819 18.249 19.000 0.113 0.000 0.822 65 A HN 0.201 nan 8.150 nan 0.000 0.444 66 L N -0.914 120.379 121.223 0.117 0.000 2.083 66 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 66 L C 2.799 179.659 176.870 -0.017 0.000 1.083 66 L CA 1.682 56.526 54.840 0.007 0.000 0.752 66 L CB -0.973 41.024 42.059 -0.104 0.000 0.899 66 L HN 0.341 nan 8.230 nan 0.000 0.433 67 T N -0.418 114.267 114.554 0.218 0.000 2.652 67 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 67 T C 1.831 176.598 174.700 0.113 0.000 1.039 67 T CA 1.737 64.032 62.100 0.324 0.000 1.153 67 T CB -0.382 68.722 68.868 0.394 0.000 0.863 67 T HN 0.370 nan 8.240 nan 0.000 0.428 68 N N 1.618 120.380 118.700 0.104 0.000 2.069 68 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 68 N C 2.036 177.576 175.510 0.049 0.000 1.031 68 N CA 1.789 54.878 53.050 0.065 0.000 0.852 68 N CB -0.342 38.227 38.487 0.137 0.000 1.018 68 N HN 0.393 nan 8.380 nan 0.000 0.423 69 A N 0.539 123.414 122.820 0.092 0.000 2.015 69 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 69 A C 2.531 180.174 177.584 0.098 0.000 1.163 69 A CA 1.062 53.176 52.037 0.128 0.000 0.646 69 A CB -0.482 18.601 19.000 0.138 0.000 0.806 69 A HN 0.213 nan 8.150 nan 0.000 0.448 70 V N -0.348 119.552 119.914 -0.023 0.000 2.453 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 70 V C 2.976 178.985 176.094 -0.142 0.000 1.048 70 V CA 1.694 63.869 62.300 -0.208 0.000 1.049 70 V CB -1.095 30.543 31.823 -0.308 0.000 0.672 70 V HN 0.610 nan 8.190 nan 0.000 0.457 71 A N -0.338 122.393 122.820 -0.148 0.000 1.835 71 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 71 A C 1.748 179.173 177.584 -0.264 0.000 1.199 71 A CA 1.435 53.314 52.037 -0.262 0.000 0.615 71 A CB -0.709 18.016 19.000 -0.459 0.000 0.838 71 A HN 0.657 nan 8.150 nan 0.000 0.444 72 H N 0.025 119.110 119.070 0.025 0.000 2.770 72 H HA 0.175 4.731 4.556 -0.000 0.000 0.315 72 H C 1.637 176.981 175.328 0.027 0.000 1.127 72 H CA 0.451 56.514 56.048 0.024 0.000 1.155 72 H CB -0.584 29.194 29.762 0.027 0.000 1.397 72 H HN 0.261 nan 8.280 nan 0.000 0.538 73 V N 1.058 121.015 119.914 0.071 0.000 2.278 73 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 73 V C 1.286 177.423 176.094 0.072 0.000 1.062 73 V CA 2.160 64.500 62.300 0.067 0.000 1.038 73 V CB 0.012 31.830 31.823 -0.008 0.000 0.646 73 V HN 0.339 nan 8.190 nan 0.000 0.447 74 D N 0.181 120.615 120.400 0.058 0.000 2.379 74 D HA 0.067 4.707 4.640 -0.000 0.000 0.243 74 D C 0.180 176.510 176.300 0.050 0.000 1.088 74 D CA 1.062 55.090 54.000 0.047 0.000 0.925 74 D CB -0.184 40.638 40.800 0.037 0.000 0.888 74 D HN 0.688 nan 8.370 nan 0.000 0.529 75 D N -0.596 119.845 120.400 0.068 0.000 2.684 75 D HA 0.078 4.718 4.640 -0.000 0.000 0.233 75 D C 0.567 176.903 176.300 0.059 0.000 1.374 75 D CA -0.161 53.868 54.000 0.049 0.000 0.906 75 D CB -0.013 40.807 40.800 0.033 0.000 1.526 75 D HN -0.191 nan 8.370 nan 0.000 0.518 76 M N 1.451 121.080 119.600 0.048 0.000 2.552 76 M HA 0.156 4.636 4.480 -0.000 0.000 0.264 76 M C -0.917 175.389 176.300 0.011 0.000 1.159 76 M CA 0.271 55.597 55.300 0.044 0.000 1.176 76 M CB -0.470 32.155 32.600 0.041 0.000 1.327 76 M HN 0.194 nan 8.290 nan 0.000 0.481 77 P HA -0.113 nan 4.420 nan 0.000 0.226 77 P C 0.098 177.388 177.300 -0.016 0.000 1.146 77 P CA 1.506 64.595 63.100 -0.018 0.000 0.773 77 P CB -0.174 31.514 31.700 -0.021 0.000 0.772 78 N N 0.206 118.898 118.700 -0.014 0.000 2.428 78 N HA 0.086 4.826 4.740 -0.000 0.000 0.181 78 N C 1.953 177.447 175.510 -0.027 0.000 1.028 78 N CA 1.035 54.070 53.050 -0.024 0.000 0.877 78 N CB -1.041 37.424 38.487 -0.036 0.000 1.064 78 N HN -0.027 nan 8.380 nan 0.000 0.434 79 A N 0.336 123.142 122.820 -0.022 0.000 2.067 79 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 79 A C 1.623 179.223 177.584 0.027 0.000 1.158 79 A CA 1.043 53.075 52.037 -0.009 0.000 0.661 79 A CB -0.451 18.579 19.000 0.050 0.000 0.801 79 A HN 0.233 nan 8.150 nan 0.000 0.452 80 L N -0.485 120.750 121.223 0.021 0.000 2.701 80 L HA 0.026 4.366 4.340 -0.000 0.000 0.238 80 L C 2.322 179.203 176.870 0.019 0.000 1.106 80 L CA 0.724 55.579 54.840 0.025 0.000 0.898 80 L CB -0.083 41.981 42.059 0.007 0.000 1.188 80 L HN 0.420 nan 8.230 nan 0.000 0.508 81 S N 0.969 116.672 115.700 0.005 0.000 2.461 81 S HA -0.253 4.217 4.470 -0.000 0.000 0.246 81 S C 1.964 176.574 174.600 0.016 0.000 1.007 81 S CA 1.190 59.391 58.200 0.001 0.000 0.976 81 S CB -0.325 62.870 63.200 -0.007 0.000 0.763 81 S HN 0.416 nan 8.310 nan 0.000 0.508 82 A N 1.605 124.442 122.820 0.029 0.000 1.930 82 A HA 0.344 4.664 4.320 -0.000 0.000 0.215 82 A C 2.232 179.856 177.584 0.066 0.000 1.176 82 A CA 0.884 52.944 52.037 0.038 0.000 0.632 82 A CB -0.541 18.481 19.000 0.037 0.000 0.819 82 A HN 0.528 nan 8.150 nan 0.000 0.445 83 L N -0.311 120.972 121.223 0.101 0.000 2.156 83 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 83 L C 2.730 179.735 176.870 0.226 0.000 1.095 83 L CA 0.994 55.957 54.840 0.204 0.000 0.770 83 L CB -0.391 41.807 42.059 0.231 0.000 0.914 83 L HN 0.295 nan 8.230 nan 0.000 0.439 84 S N 0.003 115.763 115.700 0.099 0.000 2.353 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 84 S C 1.565 176.192 174.600 0.045 0.000 1.035 84 S CA 1.583 59.805 58.200 0.037 0.000 1.025 84 S CB -0.353 62.830 63.200 -0.029 0.000 0.902 84 S HN 0.461 nan 8.310 nan 0.000 0.440 85 D N 1.057 121.483 120.400 0.043 0.000 2.133 85 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 85 D C 1.969 178.306 176.300 0.060 0.000 0.997 85 D CA 0.921 54.953 54.000 0.053 0.000 0.840 85 D CB -0.357 40.462 40.800 0.032 0.000 0.947 85 D HN 0.212 nan 8.370 nan 0.000 0.452 86 L N 0.739 121.995 121.223 0.054 0.000 1.976 86 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 86 L C 2.127 178.997 176.870 0.000 0.000 1.071 86 L CA 1.977 56.817 54.840 0.000 0.000 0.746 86 L CB -0.880 41.152 42.059 -0.045 0.000 0.890 86 L HN 0.000 nan 8.230 nan 0.000 0.432 87 H N -0.846 118.278 119.070 0.090 0.000 2.389 87 H HA 0.077 4.633 4.556 -0.000 0.000 0.299 87 H C 2.011 177.430 175.328 0.152 0.000 1.081 87 H CA 1.525 57.662 56.048 0.149 0.000 1.345 87 H CB -0.170 29.741 29.762 0.248 0.000 1.393 87 H HN 0.527 nan 8.280 nan 0.000 0.520 88 A N -0.557 122.340 122.820 0.129 0.000 1.862 88 A HA -0.091 4.229 4.320 -0.000 0.000 0.211 88 A C 1.965 179.543 177.584 -0.010 0.000 1.220 88 A CA 1.312 53.257 52.037 -0.154 0.000 0.616 88 A CB -0.647 18.035 19.000 -0.529 0.000 0.878 88 A HN 0.551 nan 8.150 nan 0.000 0.453 89 H N -1.232 117.794 119.070 -0.073 0.000 2.415 89 H HA 0.100 4.656 4.556 -0.000 0.000 0.297 89 H C 2.156 177.494 175.328 0.017 0.000 1.048 89 H CA 1.196 57.230 56.048 -0.023 0.000 1.365 89 H CB 0.173 29.912 29.762 -0.038 0.000 1.421 89 H HN 0.436 nan 8.280 nan 0.000 0.533 90 K N 0.336 120.810 120.400 0.123 0.000 2.078 90 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 90 K C 1.863 178.501 176.600 0.063 0.000 1.043 90 K CA 0.678 56.986 56.287 0.036 0.000 0.960 90 K CB 0.253 32.739 32.500 -0.023 0.000 0.761 90 K HN 0.246 nan 8.250 nan 0.000 0.448 91 L N 0.307 121.577 121.223 0.078 0.000 2.249 91 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 91 L C 0.268 177.257 176.870 0.199 0.000 1.090 91 L CA 0.107 55.008 54.840 0.101 0.000 0.802 91 L CB -0.120 41.978 42.059 0.064 0.000 0.947 91 L HN 0.194 nan 8.230 nan 0.000 0.453 92 R N 0.409 121.066 120.500 0.262 0.000 3.146 92 R HA -0.121 4.219 4.340 -0.000 0.000 0.250 92 R C -0.821 175.722 176.300 0.404 0.000 0.912 92 R CA -0.215 56.102 56.100 0.362 0.000 0.633 92 R CB -1.820 28.632 30.300 0.254 0.000 1.180 92 R HN 0.044 nan 8.270 nan 0.000 0.464 93 V N 1.340 121.535 119.914 0.467 0.000 2.530 93 V HA 0.044 4.163 4.120 -0.000 0.000 0.282 93 V C 0.989 177.251 176.094 0.280 0.000 1.048 93 V CA -0.347 62.162 62.300 0.348 0.000 0.997 93 V CB 1.453 33.341 31.823 0.108 0.000 0.987 93 V HN 0.247 nan 8.190 nan 0.000 0.477 94 D N 6.627 127.136 120.400 0.181 0.000 2.412 94 D HA 0.079 4.719 4.640 -0.000 0.000 0.257 94 D C -1.426 174.938 176.300 0.106 0.000 1.217 94 D CA -1.470 52.574 54.000 0.073 0.000 0.897 94 D CB 1.811 42.664 40.800 0.087 0.000 1.132 94 D HN 0.263 nan 8.370 nan 0.000 0.493 95 P HA -0.229 nan 4.420 nan 0.000 0.218 95 P C 1.573 178.989 177.300 0.193 0.000 1.152 95 P CA 0.655 63.868 63.100 0.188 0.000 0.857 95 P CB 0.194 31.881 31.700 -0.022 0.000 0.787 96 V N -0.303 119.646 119.914 0.058 0.000 2.469 96 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 96 V C 1.697 177.769 176.094 -0.037 0.000 1.064 96 V CA 2.352 64.654 62.300 0.004 0.000 1.066 96 V CB -1.321 30.489 31.823 -0.023 0.000 0.667 96 V HN 0.135 nan 8.190 nan 0.000 0.461 97 N N -0.451 118.205 118.700 -0.073 0.000 2.166 97 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 97 N C 1.686 177.042 175.510 -0.258 0.000 1.019 97 N CA 1.742 54.652 53.050 -0.232 0.000 0.856 97 N CB -0.358 37.895 38.487 -0.390 0.000 0.993 97 N HN 0.560 nan 8.380 nan 0.000 0.426 98 F N 1.567 121.432 119.950 -0.141 0.000 2.202 98 F HA -0.128 4.398 4.527 -0.000 0.000 0.301 98 F C 2.147 177.870 175.800 -0.129 0.000 1.082 98 F CA 1.076 58.997 58.000 -0.130 0.000 1.313 98 F CB -0.119 38.816 39.000 -0.109 0.000 1.024 98 F HN -0.037 nan 8.300 nan 0.000 0.495 99 K N 0.159 120.582 120.400 0.039 0.000 2.097 99 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 99 K C 1.928 178.464 176.600 -0.107 0.000 1.050 99 K CA 1.146 57.414 56.287 -0.031 0.000 0.938 99 K CB -0.351 32.115 32.500 -0.056 0.000 0.718 99 K HN 0.310 nan 8.250 nan 0.000 0.442 100 L N 0.492 121.576 121.223 -0.231 0.000 2.217 100 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 100 L C 2.236 178.978 176.870 -0.213 0.000 1.107 100 L CA 0.321 54.919 54.840 -0.404 0.000 0.783 100 L CB -0.235 41.404 42.059 -0.701 0.000 0.919 100 L HN 0.120 nan 8.230 nan 0.000 0.442 101 L N -1.239 119.885 121.223 -0.166 0.000 2.240 101 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 101 L C 2.394 179.242 176.870 -0.037 0.000 1.106 101 L CA 1.354 56.123 54.840 -0.118 0.000 0.793 101 L CB -0.199 41.770 42.059 -0.151 0.000 0.927 101 L HN 0.035 nan 8.230 nan 0.000 0.446 102 S N -1.537 114.160 115.700 -0.005 0.000 2.387 102 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 102 S C 1.886 176.541 174.600 0.092 0.000 1.026 102 S CA 0.998 59.221 58.200 0.038 0.000 0.972 102 S CB -0.547 62.674 63.200 0.036 0.000 0.814 102 S HN 0.670 nan 8.310 nan 0.000 0.477 103 H N 0.173 119.241 119.070 -0.004 0.000 2.321 103 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 103 H C 1.822 177.172 175.328 0.036 0.000 1.087 103 H CA 1.713 57.780 56.048 0.031 0.000 1.319 103 H CB -0.207 29.571 29.762 0.028 0.000 1.379 103 H HN 0.380 nan 8.280 nan 0.000 0.501 104 C N 0.721 119.940 119.300 -0.135 0.000 2.432 104 C HA -0.076 4.384 4.460 -0.000 0.000 0.280 104 C C 2.791 177.716 174.990 -0.107 0.000 1.353 104 C CA 0.209 59.121 59.018 -0.176 0.000 1.766 104 C CB -1.014 26.691 27.740 -0.058 0.000 1.924 104 C HN 0.512 nan 8.230 nan 0.000 0.509 105 L N 0.116 121.320 121.223 -0.031 0.000 2.156 105 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 105 L C 2.180 179.065 176.870 0.025 0.000 1.095 105 L CA 1.663 56.526 54.840 0.037 0.000 0.770 105 L CB -0.482 41.628 42.059 0.086 0.000 0.914 105 L HN 0.296 nan 8.230 nan 0.000 0.439 106 L N -2.410 118.808 121.223 -0.009 0.000 2.162 106 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 106 L C 2.289 178.988 176.870 -0.284 0.000 1.086 106 L CA 0.328 55.146 54.840 -0.036 0.000 0.778 106 L CB -0.399 41.715 42.059 0.091 0.000 0.928 106 L HN 0.007 nan 8.230 nan 0.000 0.446 107 V N -0.343 119.397 119.914 -0.290 0.000 2.490 107 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 107 V C 2.491 178.371 176.094 -0.356 0.000 1.061 107 V CA 2.246 64.335 62.300 -0.351 0.000 1.064 107 V CB -0.758 30.858 31.823 -0.345 0.000 0.670 107 V HN 0.482 nan 8.190 nan 0.000 0.461 108 T N 0.071 114.459 114.554 -0.275 0.000 2.770 108 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 108 T C 1.799 176.277 174.700 -0.370 0.000 1.039 108 T CA 0.974 62.911 62.100 -0.272 0.000 1.142 108 T CB -0.277 68.513 68.868 -0.130 0.000 0.868 108 T HN 0.195 nan 8.240 nan 0.000 0.435 109 L N 1.041 122.083 121.223 -0.302 0.000 2.353 109 L HA 0.133 4.473 4.340 -0.000 0.000 0.220 109 L C 2.252 178.872 176.870 -0.417 0.000 1.133 109 L CA 0.824 55.507 54.840 -0.260 0.000 0.798 109 L CB -0.691 41.368 42.059 0.000 0.000 0.922 109 L HN 0.259 nan 8.230 nan 0.000 0.445 110 A N -2.047 120.341 122.820 -0.720 0.000 2.387 110 A HA 0.578 4.898 4.320 -0.000 0.000 0.234 110 A C 1.906 179.198 177.584 -0.486 0.000 1.253 110 A CA 0.637 52.164 52.037 -0.849 0.000 0.894 110 A CB -0.208 17.876 19.000 -1.527 0.000 0.963 110 A HN 0.235 nan 8.150 nan 0.000 0.508 111 A N -1.764 120.758 122.820 -0.496 0.000 2.324 111 A HA 0.271 4.591 4.320 -0.000 0.000 0.220 111 A C 1.488 178.714 177.584 -0.596 0.000 1.209 111 A CA 0.348 52.071 52.037 -0.523 0.000 0.918 111 A CB -0.059 18.564 19.000 -0.628 0.000 0.959 111 A HN 0.457 nan 8.150 nan 0.000 0.507 112 H N -1.142 117.746 119.070 -0.302 0.000 3.017 112 H HA 0.376 4.932 4.556 -0.000 0.000 0.255 112 H C -0.151 175.090 175.328 -0.145 0.000 0.990 112 H CA 0.379 56.272 56.048 -0.259 0.000 1.205 112 H CB 0.642 30.101 29.762 -0.505 0.000 1.460 112 H HN 0.278 nan 8.280 nan 0.000 0.478 113 L N 3.165 124.367 121.223 -0.035 0.000 2.783 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 113 L C -1.787 175.112 176.870 0.049 0.000 1.398 113 L CA -1.035 53.826 54.840 0.035 0.000 0.802 113 L CB 1.631 43.743 42.059 0.089 0.000 1.126 113 L HN -0.078 nan 8.230 nan 0.000 0.529 114 P HA -0.116 nan 4.420 nan 0.000 0.230 114 P C 1.226 178.576 177.300 0.083 0.000 1.158 114 P CA 0.881 64.007 63.100 0.044 0.000 0.769 114 P CB 0.590 32.288 31.700 -0.004 0.000 0.807 115 A N 0.346 123.208 122.820 0.070 0.000 1.975 115 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 115 A C 2.127 179.762 177.584 0.085 0.000 1.170 115 A CA 0.968 53.045 52.037 0.066 0.000 0.656 115 A CB -0.430 18.601 19.000 0.051 0.000 0.821 115 A HN 0.037 nan 8.150 nan 0.000 0.449 116 E N -1.025 119.244 120.200 0.115 0.000 2.166 116 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 116 E C -0.174 176.525 176.600 0.165 0.000 0.967 116 E CA -0.057 56.421 56.400 0.129 0.000 0.840 116 E CB -0.355 29.431 29.700 0.144 0.000 0.795 116 E HN 0.484 nan 8.360 nan 0.000 0.470 117 F N 3.857 123.825 119.950 0.031 0.000 2.650 117 F HA -0.009 4.518 4.527 -0.000 0.000 0.338 117 F C 0.662 176.494 175.800 0.053 0.000 1.311 117 F CA 0.063 58.082 58.000 0.032 0.000 1.106 117 F CB -0.341 38.649 39.000 -0.016 0.000 1.500 117 F HN -0.229 nan 8.300 nan 0.000 0.670 118 T N 2.127 116.610 114.554 -0.118 0.000 2.952 118 T HA 0.423 4.773 4.350 -0.000 0.000 0.286 118 T C -1.823 172.779 174.700 -0.162 0.000 1.024 118 T CA -2.184 59.867 62.100 -0.081 0.000 1.029 118 T CB 1.951 70.802 68.868 -0.029 0.000 1.094 118 T HN 0.067 nan 8.240 nan 0.000 0.515 119 P HA -0.081 nan 4.420 nan 0.000 0.216 119 P C 1.610 178.837 177.300 -0.122 0.000 1.153 119 P CA 1.712 64.751 63.100 -0.102 0.000 0.858 119 P CB -0.244 31.419 31.700 -0.062 0.000 0.789 120 A N -0.991 121.778 122.820 -0.084 0.000 1.930 120 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 120 A C 2.274 179.821 177.584 -0.062 0.000 1.175 120 A CA 1.762 53.761 52.037 -0.064 0.000 0.627 120 A CB -1.542 17.434 19.000 -0.038 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.692 119.173 119.914 -0.081 0.000 2.302 121 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 121 V C 2.383 178.427 176.094 -0.083 0.000 1.036 121 V CA 1.997 64.260 62.300 -0.062 0.000 1.020 121 V CB -1.202 30.589 31.823 -0.054 0.000 0.657 121 V HN 0.849 nan 8.190 nan 0.000 0.453 122 H N 0.649 119.449 119.070 -0.450 0.000 2.357 122 H HA -0.272 4.284 4.556 -0.000 0.000 0.296 122 H C 2.168 177.392 175.328 -0.173 0.000 1.108 122 H CA 1.685 57.393 56.048 -0.567 0.000 1.273 122 H CB 0.080 29.328 29.762 -0.857 0.000 1.367 122 H HN 0.424 nan 8.280 nan 0.000 0.498 123 A N -0.218 122.552 122.820 -0.084 0.000 2.015 123 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 123 A C 2.535 180.124 177.584 0.009 0.000 1.163 123 A CA 1.535 53.520 52.037 -0.087 0.000 0.646 123 A CB -0.386 18.545 19.000 -0.115 0.000 0.806 123 A HN 0.494 nan 8.150 nan 0.000 0.448 124 S N -0.324 115.393 115.700 0.029 0.000 2.377 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 124 S C 1.628 176.306 174.600 0.130 0.000 1.030 124 S CA 1.158 59.392 58.200 0.058 0.000 0.970 124 S CB -0.310 62.908 63.200 0.030 0.000 0.830 124 S HN 0.392 nan 8.310 nan 0.000 0.473 125 L N 2.209 123.532 121.223 0.167 0.000 2.201 125 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 125 L C 2.202 179.225 176.870 0.254 0.000 1.105 125 L CA 1.356 56.355 54.840 0.266 0.000 0.775 125 L CB -0.589 41.645 42.059 0.290 0.000 0.913 125 L HN 0.337 nan 8.230 nan 0.000 0.440 126 D N 0.142 120.662 120.400 0.200 0.000 2.097 126 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 126 D C 1.947 178.302 176.300 0.091 0.000 0.984 126 D CA 1.085 55.174 54.000 0.149 0.000 0.826 126 D CB 0.293 41.179 40.800 0.143 0.000 0.973 126 D HN 0.311 nan 8.370 nan 0.000 0.460 127 K N -0.260 120.195 120.400 0.092 0.000 2.063 127 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 127 K C 2.187 178.841 176.600 0.091 0.000 1.048 127 K CA 1.059 57.387 56.287 0.069 0.000 0.928 127 K CB -0.401 32.139 32.500 0.066 0.000 0.713 127 K HN 0.157 nan 8.250 nan 0.000 0.442 128 F N 2.124 122.067 119.950 -0.012 0.000 2.026 128 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 128 F C 1.793 177.567 175.800 -0.042 0.000 1.133 128 F CA 1.451 59.431 58.000 -0.035 0.000 1.188 128 F CB -0.634 38.337 39.000 -0.048 0.000 0.968 128 F HN -0.120 nan 8.300 nan 0.000 0.476 129 L N 0.079 121.061 121.223 -0.400 0.000 2.187 129 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 129 L C 2.716 179.422 176.870 -0.274 0.000 1.100 129 L CA 0.960 55.523 54.840 -0.460 0.000 0.765 129 L CB -1.284 40.673 42.059 -0.170 0.000 0.904 129 L HN 0.359 nan 8.230 nan 0.000 0.437 130 A N -0.137 122.590 122.820 -0.155 0.000 1.858 130 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 130 A C 2.523 180.022 177.584 -0.142 0.000 1.190 130 A CA 2.096 54.071 52.037 -0.104 0.000 0.617 130 A CB -0.687 18.285 19.000 -0.048 0.000 0.827 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 S N -0.060 115.555 115.700 -0.142 0.000 2.359 131 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 131 S C 1.863 176.350 174.600 -0.189 0.000 1.038 131 S CA 1.642 59.765 58.200 -0.129 0.000 1.051 131 S CB -0.957 62.201 63.200 -0.070 0.000 0.944 131 S HN 0.349 nan 8.310 nan 0.000 0.433 132 V N 1.984 121.721 119.914 -0.295 0.000 2.428 132 V HA -0.248 3.872 4.120 -0.000 0.000 0.255 132 V C 2.412 178.353 176.094 -0.255 0.000 1.080 132 V CA 2.107 64.225 62.300 -0.302 0.000 1.083 132 V CB -1.077 30.458 31.823 -0.481 0.000 0.665 132 V HN 0.434 nan 8.190 nan 0.000 0.461 133 S N -0.631 114.915 115.700 -0.258 0.000 2.357 133 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 133 S C 2.094 176.450 174.600 -0.406 0.000 1.031 133 S CA 1.660 59.653 58.200 -0.345 0.000 0.982 133 S CB -0.393 62.675 63.200 -0.219 0.000 0.853 133 S HN 0.701 nan 8.310 nan 0.000 0.458 134 T N 2.609 117.011 114.554 -0.254 0.000 2.635 134 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 134 T C 1.947 176.526 174.700 -0.201 0.000 1.040 134 T CA 1.522 63.505 62.100 -0.196 0.000 1.156 134 T CB -0.697 68.096 68.868 -0.125 0.000 0.863 134 T HN 0.169 nan 8.240 nan 0.000 0.430 135 V N 1.602 121.407 119.914 -0.182 0.000 2.282 135 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 135 V C 2.478 178.462 176.094 -0.183 0.000 1.057 135 V CA 1.669 63.879 62.300 -0.150 0.000 1.032 135 V CB -0.730 31.021 31.823 -0.119 0.000 0.645 135 V HN 0.469 nan 8.190 nan 0.000 0.447 136 L N 0.370 121.433 121.223 -0.267 0.000 2.291 136 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 136 L C 2.177 178.847 176.870 -0.334 0.000 1.120 136 L CA 1.709 56.377 54.840 -0.287 0.000 0.799 136 L CB -0.745 41.096 42.059 -0.364 0.000 0.925 136 L HN 0.559 nan 8.230 nan 0.000 0.446 137 T N -4.591 109.733 114.554 -0.384 0.000 3.105 137 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 137 T C 1.817 176.394 174.700 -0.205 0.000 1.047 137 T CA 0.379 62.342 62.100 -0.229 0.000 0.944 137 T CB 0.122 68.967 68.868 -0.037 0.000 1.016 137 T HN 0.344 nan 8.240 nan 0.000 0.544 138 S N 2.216 117.793 115.700 -0.204 0.000 2.406 138 S HA -0.279 4.191 4.470 -0.000 0.000 0.242 138 S C 1.545 176.053 174.600 -0.152 0.000 1.079 138 S CA 1.511 59.624 58.200 -0.146 0.000 1.133 138 S CB -0.682 62.443 63.200 -0.125 0.000 1.005 138 S HN 0.402 nan 8.310 nan 0.000 0.443 139 K N 0.612 120.853 120.400 -0.265 0.000 3.100 139 K HA 0.333 4.653 4.320 -0.000 0.000 0.256 139 K C -0.093 176.365 176.600 -0.236 0.000 1.146 139 K CA -0.081 56.059 56.287 -0.245 0.000 1.233 139 K CB -1.063 31.285 32.500 -0.253 0.000 1.226 139 K HN 0.783 nan 8.250 nan 0.000 0.442 140 Y N -1.355 118.908 120.300 -0.060 0.000 2.494 140 Y HA 0.258 4.808 4.550 -0.000 0.000 0.271 140 Y C 0.550 176.420 175.900 -0.049 0.000 1.113 140 Y CA -0.918 57.151 58.100 -0.052 0.000 1.240 140 Y CB 0.709 39.141 38.460 -0.048 0.000 1.268 140 Y HN -0.070 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.559 120.500 0.098 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.122 56.100 0.037 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535