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 1fe3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEAFCATWKL TNSQNFDEYM KALGVGFATR QVGNVTKPTV IISQEGDKVV DATA SEQUENCE IRTLSTFKNT EISFQLGEEF DETTADDRNC KSVVSLDGDK LVHIQKWDGK DATA SEQUENCE ETNFVREIKD GKMVMTLTFG DVVAVRHYEK A 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 0.000 176.248 176.094 0.256 0.000 1.182 1 V CA 0.000 62.523 62.300 0.372 0.000 1.235 1 V CB 0.000 31.947 31.823 0.206 0.000 1.184 2 E N 1.294 121.564 120.200 0.117 0.000 2.472 2 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 2 E C 1.740 178.362 176.600 0.036 0.000 1.046 2 E CA 1.166 57.607 56.400 0.068 0.000 0.871 2 E CB 0.002 29.722 29.700 0.033 0.000 0.806 2 E HN 0.712 nan 8.360 nan 0.000 0.533 3 A N -0.642 122.155 122.820 -0.039 0.000 2.220 3 A HA 0.124 4.444 4.320 -0.000 0.000 0.211 3 A C 1.186 178.739 177.584 -0.052 0.000 1.176 3 A CA 0.029 51.993 52.037 -0.122 0.000 0.834 3 A CB -0.077 18.758 19.000 -0.275 0.000 0.868 3 A HN 0.169 nan 8.150 nan 0.000 0.488 4 F N -0.509 119.571 119.950 0.216 0.000 2.569 4 F HA 0.099 4.626 4.527 -0.000 0.000 0.295 4 F C 1.053 177.113 175.800 0.433 0.000 1.115 4 F CA -0.477 57.706 58.000 0.304 0.000 1.450 4 F CB -0.420 38.654 39.000 0.124 0.000 1.107 4 F HN 0.011 nan 8.300 nan 0.000 0.563 5 C N 2.578 122.114 119.300 0.393 0.000 2.573 5 C HA 0.643 5.103 4.460 -0.000 0.000 0.369 5 C C 0.740 175.782 174.990 0.087 0.000 1.205 5 C CA -0.265 58.894 59.018 0.236 0.000 1.535 5 C CB -2.507 25.307 27.740 0.124 0.000 2.159 5 C HN 0.406 nan 8.230 nan 0.000 0.558 6 A N 3.093 125.929 122.820 0.026 0.000 2.490 6 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 6 A C -0.479 176.818 177.584 -0.478 0.000 1.047 6 A CA -0.513 51.300 52.037 -0.374 0.000 0.632 6 A CB 0.281 18.797 19.000 -0.806 0.000 1.323 6 A HN 0.426 nan 8.150 nan 0.000 0.448 7 T N 1.688 115.973 114.554 -0.449 0.000 2.723 7 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 7 T C -0.919 173.581 174.700 -0.333 0.000 0.925 7 T CA 0.637 62.589 62.100 -0.246 0.000 1.030 7 T CB -0.486 68.301 68.868 -0.135 0.000 0.905 7 T HN 0.390 nan 8.240 nan 0.000 0.502 8 W N 2.542 123.860 121.300 0.030 0.000 2.570 8 W HA 0.669 5.328 4.660 -0.000 0.000 0.337 8 W C 0.341 176.951 176.519 0.152 0.000 1.067 8 W CA -1.043 56.354 57.345 0.086 0.000 1.229 8 W CB 0.930 30.404 29.460 0.023 0.000 1.355 8 W HN 0.079 nan 8.180 nan 0.000 0.555 9 K N 1.994 122.663 120.400 0.449 0.000 2.371 9 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 9 K C -1.238 175.528 176.600 0.276 0.000 0.934 9 K CA -1.287 55.175 56.287 0.292 0.000 0.798 9 K CB 2.069 34.658 32.500 0.148 0.000 1.204 9 K HN 0.545 nan 8.250 nan 0.000 0.427 10 L N 2.383 123.648 121.223 0.071 0.000 2.397 10 L HA 0.265 4.605 4.340 -0.000 0.000 0.271 10 L C 1.069 177.839 176.870 -0.167 0.000 1.148 10 L CA 0.884 55.524 54.840 -0.334 0.000 0.825 10 L CB 0.975 42.818 42.059 -0.360 0.000 1.117 10 L HN 0.910 nan 8.230 nan 0.000 0.456 11 T N 0.228 114.667 114.554 -0.192 0.000 3.075 11 T HA 0.301 4.651 4.350 -0.000 0.000 0.251 11 T C 0.345 174.979 174.700 -0.110 0.000 0.979 11 T CA 0.153 62.196 62.100 -0.094 0.000 1.033 11 T CB -0.240 68.605 68.868 -0.039 0.000 1.104 11 T HN 0.530 nan 8.240 nan 0.000 0.473 12 N N 0.389 119.013 118.700 -0.126 0.000 2.425 12 N HA 0.519 5.259 4.740 -0.000 0.000 0.289 12 N C -1.532 173.928 175.510 -0.082 0.000 1.074 12 N CA -0.381 52.606 53.050 -0.105 0.000 0.905 12 N CB 2.420 40.825 38.487 -0.136 0.000 1.586 12 N HN 0.290 nan 8.380 nan 0.000 0.490 13 S N 2.312 117.952 115.700 -0.100 0.000 2.664 13 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 13 S C -1.403 173.188 174.600 -0.016 0.000 1.099 13 S CA -0.432 57.701 58.200 -0.112 0.000 1.003 13 S CB 1.279 64.356 63.200 -0.204 0.000 1.092 13 S HN 0.664 nan 8.310 nan 0.000 0.525 14 Q N 1.919 121.734 119.800 0.025 0.000 2.327 14 Q HA 0.319 4.659 4.340 -0.000 0.000 0.265 14 Q C -0.622 175.449 176.000 0.118 0.000 0.993 14 Q CA -0.463 55.381 55.803 0.069 0.000 0.885 14 Q CB 0.791 29.570 28.738 0.068 0.000 1.379 14 Q HN 0.959 nan 8.270 nan 0.000 0.408 15 N N 2.698 121.475 118.700 0.128 0.000 2.708 15 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 15 N C -0.080 175.570 175.510 0.233 0.000 1.123 15 N CA 0.880 54.021 53.050 0.151 0.000 0.739 15 N CB -0.476 38.091 38.487 0.132 0.000 1.113 15 N HN 0.686 nan 8.380 nan 0.000 0.561 16 F N 1.409 121.391 119.950 0.053 0.000 2.186 16 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 16 F C 2.246 178.121 175.800 0.125 0.000 1.090 16 F CA 1.981 60.027 58.000 0.077 0.000 1.307 16 F CB -0.362 38.644 39.000 0.010 0.000 1.019 16 F HN 0.152 nan 8.300 nan 0.000 0.489 17 D N -0.165 120.305 120.400 0.117 0.000 2.104 17 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 17 D C 2.113 178.405 176.300 -0.013 0.000 0.994 17 D CA 1.444 55.447 54.000 0.005 0.000 0.830 17 D CB -0.130 40.691 40.800 0.035 0.000 0.959 17 D HN 0.164 nan 8.370 nan 0.000 0.452 18 E N -1.060 119.169 120.200 0.049 0.000 2.110 18 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 18 E C 1.773 178.400 176.600 0.044 0.000 0.988 18 E CA 0.912 57.344 56.400 0.053 0.000 0.804 18 E CB -0.537 29.215 29.700 0.087 0.000 0.745 18 E HN 0.578 nan 8.360 nan 0.000 0.458 19 Y N -0.252 120.010 120.300 -0.064 0.000 2.220 19 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 19 Y C 2.156 177.926 175.900 -0.216 0.000 1.129 19 Y CA 1.664 59.713 58.100 -0.086 0.000 1.161 19 Y CB -0.109 38.308 38.460 -0.071 0.000 0.997 19 Y HN 0.001 nan 8.280 nan 0.000 0.522 20 M N -0.017 119.405 119.600 -0.296 0.000 2.117 20 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 20 M C 2.270 178.411 176.300 -0.266 0.000 1.065 20 M CA 1.865 56.942 55.300 -0.372 0.000 1.114 20 M CB -0.256 32.113 32.600 -0.384 0.000 1.361 20 M HN 0.189 nan 8.290 nan 0.000 0.408 21 K N 0.232 120.530 120.400 -0.171 0.000 2.002 21 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 21 K C 1.924 178.452 176.600 -0.120 0.000 1.048 21 K CA 1.633 57.861 56.287 -0.100 0.000 0.930 21 K CB -0.192 32.282 32.500 -0.043 0.000 0.714 21 K HN 0.280 nan 8.250 nan 0.000 0.438 22 A N 0.886 123.623 122.820 -0.137 0.000 1.903 22 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 22 A C 1.986 179.406 177.584 -0.273 0.000 1.191 22 A CA 1.580 53.561 52.037 -0.094 0.000 0.638 22 A CB -0.764 18.225 19.000 -0.019 0.000 0.823 22 A HN 0.313 nan 8.150 nan 0.000 0.451 23 L N -1.099 119.801 121.223 -0.539 0.000 2.265 23 L HA 0.073 4.413 4.340 -0.000 0.000 0.215 23 L C 1.743 178.452 176.870 -0.268 0.000 1.117 23 L CA 1.555 56.031 54.840 -0.606 0.000 0.782 23 L CB -1.009 40.675 42.059 -0.626 0.000 0.914 23 L HN 0.860 nan 8.230 nan 0.000 0.441 24 G N -0.977 107.715 108.800 -0.180 0.000 2.171 24 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.238 24 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.238 24 G C 0.187 175.051 174.900 -0.060 0.000 1.039 24 G CA 0.123 45.177 45.100 -0.077 0.000 0.759 24 G HN 0.149 nan 8.290 nan 0.000 0.501 25 V N 0.515 120.371 119.914 -0.097 0.000 2.637 25 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 25 V C 1.661 177.743 176.094 -0.019 0.000 1.046 25 V CA 0.203 62.462 62.300 -0.068 0.000 1.066 25 V CB 1.172 32.928 31.823 -0.110 0.000 0.968 25 V HN 0.870 nan 8.190 nan 0.000 0.483 26 G N 2.196 111.005 108.800 0.014 0.000 2.491 26 G HA2 0.136 4.096 3.960 -0.000 0.000 0.238 26 G HA3 0.136 4.096 3.960 -0.000 0.000 0.238 26 G C 0.397 175.345 174.900 0.081 0.000 1.277 26 G CA -0.107 45.030 45.100 0.063 0.000 0.851 26 G HN 0.715 nan 8.290 nan 0.000 0.573 27 F N 3.075 123.008 119.950 -0.028 0.000 2.045 27 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 27 F C 2.658 178.432 175.800 -0.043 0.000 1.114 27 F CA 2.838 60.819 58.000 -0.033 0.000 1.207 27 F CB -0.500 38.486 39.000 -0.022 0.000 0.964 27 F HN 0.493 nan 8.300 nan 0.000 0.486 28 A N -0.129 122.734 122.820 0.072 0.000 1.863 28 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 28 A C 2.185 179.634 177.584 -0.226 0.000 1.233 28 A CA 3.290 55.279 52.037 -0.080 0.000 0.655 28 A CB -1.690 17.348 19.000 0.064 0.000 0.839 28 A HN 0.539 nan 8.150 nan 0.000 0.454 29 T N -0.963 113.508 114.554 -0.139 0.000 2.849 29 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 29 T C 1.930 176.479 174.700 -0.252 0.000 1.066 29 T CA 1.704 63.676 62.100 -0.215 0.000 1.130 29 T CB -0.234 68.623 68.868 -0.017 0.000 0.864 29 T HN 0.536 nan 8.240 nan 0.000 0.481 30 R N 0.753 121.116 120.500 -0.229 0.000 2.073 30 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 30 R C 2.642 178.776 176.300 -0.277 0.000 1.120 30 R CA 0.991 56.957 56.100 -0.222 0.000 0.967 30 R CB -0.117 30.059 30.300 -0.207 0.000 0.862 30 R HN 0.297 nan 8.270 nan 0.000 0.436 31 Q N -0.041 119.510 119.800 -0.414 0.000 2.050 31 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 31 Q C 2.242 178.072 176.000 -0.283 0.000 0.980 31 Q CA 1.961 57.535 55.803 -0.380 0.000 0.840 31 Q CB -0.489 27.961 28.738 -0.480 0.000 0.898 31 Q HN 0.454 nan 8.270 nan 0.000 0.424 32 V N -1.873 117.823 119.914 -0.364 0.000 2.323 32 V HA 0.057 4.177 4.120 -0.000 0.000 0.244 32 V C 2.179 178.105 176.094 -0.280 0.000 1.041 32 V CA 2.047 64.109 62.300 -0.396 0.000 1.025 32 V CB -1.572 29.769 31.823 -0.804 0.000 0.656 32 V HN 0.249 nan 8.190 nan 0.000 0.451 33 G N 0.337 108.984 108.800 -0.255 0.000 2.501 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 33 G C 1.400 176.345 174.900 0.076 0.000 1.114 33 G CA 0.965 46.049 45.100 -0.026 0.000 0.757 33 G HN 0.564 nan 8.290 nan 0.000 0.559 34 N N -0.359 118.336 118.700 -0.007 0.000 2.415 34 N HA 0.010 4.750 4.740 -0.000 0.000 0.176 34 N C 2.050 177.558 175.510 -0.003 0.000 1.042 34 N CA 0.502 53.573 53.050 0.036 0.000 0.902 34 N CB 0.545 39.028 38.487 -0.006 0.000 0.986 34 N HN 0.236 nan 8.380 nan 0.000 0.447 35 V N -0.147 119.742 119.914 -0.042 0.000 2.949 35 V HA 0.042 4.162 4.120 -0.000 0.000 0.245 35 V C 1.075 177.148 176.094 -0.035 0.000 1.086 35 V CA 0.503 62.778 62.300 -0.041 0.000 1.097 35 V CB 0.060 31.850 31.823 -0.054 0.000 0.762 35 V HN 0.102 nan 8.190 nan 0.000 0.470 36 T N 2.050 116.584 114.554 -0.034 0.000 2.829 36 T HA 0.087 4.437 4.350 -0.000 0.000 0.293 36 T C 0.069 174.760 174.700 -0.016 0.000 0.970 36 T CA 0.289 62.383 62.100 -0.010 0.000 1.168 36 T CB -0.157 68.720 68.868 0.015 0.000 0.911 36 T HN 0.288 nan 8.240 nan 0.000 0.535 37 K N 7.253 127.647 120.400 -0.009 0.000 2.299 37 K HA 0.355 4.675 4.320 -0.000 0.000 0.268 37 K C -2.040 174.574 176.600 0.023 0.000 1.075 37 K CA -1.578 54.696 56.287 -0.021 0.000 0.936 37 K CB 1.154 33.641 32.500 -0.022 0.000 1.228 37 K HN 0.498 nan 8.250 nan 0.000 0.454 38 P HA 0.221 nan 4.420 nan 0.000 0.283 38 P C -0.753 176.640 177.300 0.155 0.000 1.278 38 P CA -0.591 62.566 63.100 0.094 0.000 0.834 38 P CB 1.320 33.076 31.700 0.092 0.000 1.150 39 T N 0.333 114.969 114.554 0.136 0.000 2.786 39 T HA 0.332 4.681 4.350 -0.000 0.000 0.283 39 T C -0.415 174.362 174.700 0.130 0.000 0.992 39 T CA -0.326 61.869 62.100 0.158 0.000 0.954 39 T CB 0.534 69.467 68.868 0.109 0.000 0.934 39 T HN 0.060 nan 8.240 nan 0.000 0.440 40 V N 6.331 126.329 119.914 0.139 0.000 2.347 40 V HA 0.467 4.587 4.120 -0.000 0.000 0.280 40 V C -0.069 176.137 176.094 0.186 0.000 1.021 40 V CA -0.745 61.588 62.300 0.053 0.000 0.847 40 V CB 0.860 32.559 31.823 -0.206 0.000 0.990 40 V HN 0.745 nan 8.190 nan 0.000 0.444 41 I N 6.135 126.789 120.570 0.139 0.000 2.330 41 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 41 I C -0.482 175.719 176.117 0.140 0.000 1.001 41 I CA -0.390 61.000 61.300 0.151 0.000 1.193 41 I CB 1.271 39.313 38.000 0.070 0.000 1.345 41 I HN 0.361 nan 8.210 nan 0.000 0.461 42 I N 6.109 126.805 120.570 0.211 0.000 2.362 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 42 I C 0.417 176.603 176.117 0.114 0.000 0.994 42 I CA 0.102 61.500 61.300 0.162 0.000 1.158 42 I CB 1.650 39.794 38.000 0.240 0.000 1.315 42 I HN 0.826 nan 8.210 nan 0.000 0.451 43 S N 5.318 121.040 115.700 0.037 0.000 3.144 43 S HA 0.632 5.102 4.470 -0.000 0.000 0.325 43 S C -0.806 173.767 174.600 -0.045 0.000 1.161 43 S CA -0.830 57.374 58.200 0.007 0.000 0.920 43 S CB 2.048 65.244 63.200 -0.006 0.000 1.340 43 S HN 0.569 nan 8.310 nan 0.000 0.681 44 Q N -0.392 119.375 119.800 -0.055 0.000 2.892 44 Q HA 0.679 5.019 4.340 -0.000 0.000 0.307 44 Q C -1.435 174.512 176.000 -0.089 0.000 1.039 44 Q CA -0.584 55.167 55.803 -0.087 0.000 0.792 44 Q CB 1.580 30.282 28.738 -0.060 0.000 1.504 44 Q HN 0.859 nan 8.270 nan 0.000 0.487 45 E N -1.289 118.853 120.200 -0.096 0.000 3.686 45 E HA 0.228 4.578 4.350 -0.000 0.000 0.219 45 E C 0.262 176.815 176.600 -0.079 0.000 1.076 45 E CA 0.785 57.136 56.400 -0.083 0.000 1.439 45 E CB -0.430 29.213 29.700 -0.095 0.000 1.193 45 E HN 0.911 nan 8.360 nan 0.000 0.382 46 G N 1.910 110.670 108.800 -0.067 0.000 4.430 46 G HA2 -0.495 3.464 3.960 -0.000 0.000 0.332 46 G HA3 -0.495 3.464 3.960 -0.000 0.000 0.332 46 G C 0.979 175.839 174.900 -0.067 0.000 1.338 46 G CA 0.753 45.820 45.100 -0.056 0.000 1.024 46 G HN 0.594 nan 8.290 nan 0.000 0.750 47 D N 1.066 121.423 120.400 -0.071 0.000 2.333 47 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 47 D C 0.694 176.919 176.300 -0.124 0.000 0.984 47 D CA 0.631 54.586 54.000 -0.075 0.000 0.873 47 D CB 0.155 40.922 40.800 -0.054 0.000 0.935 47 D HN 0.335 nan 8.370 nan 0.000 0.521 48 K N 1.030 121.336 120.400 -0.156 0.000 2.110 48 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 48 K C -0.681 175.731 176.600 -0.313 0.000 0.975 48 K CA -0.889 55.247 56.287 -0.253 0.000 0.895 48 K CB 2.934 35.310 32.500 -0.207 0.000 1.060 48 K HN -0.015 nan 8.250 nan 0.000 0.448 49 V N 2.648 122.231 119.914 -0.551 0.000 2.577 49 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 49 V C -0.869 174.814 176.094 -0.685 0.000 1.042 49 V CA -0.774 61.197 62.300 -0.549 0.000 0.872 49 V CB 1.761 33.213 31.823 -0.618 0.000 0.998 49 V HN 0.507 nan 8.190 nan 0.000 0.423 50 V N 5.342 125.055 119.914 -0.335 0.000 2.769 50 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 50 V C -0.532 175.534 176.094 -0.047 0.000 1.058 50 V CA -0.676 61.506 62.300 -0.197 0.000 0.952 50 V CB 1.995 33.754 31.823 -0.107 0.000 1.019 50 V HN 0.793 nan 8.190 nan 0.000 0.445 51 I N 2.990 123.595 120.570 0.058 0.000 2.517 51 I HA 0.524 4.694 4.170 -0.000 0.000 0.280 51 I C -0.491 175.677 176.117 0.084 0.000 1.061 51 I CA -0.465 60.897 61.300 0.103 0.000 1.091 51 I CB 1.693 39.807 38.000 0.190 0.000 1.205 51 I HN 0.683 nan 8.210 nan 0.000 0.459 52 R N 3.087 123.622 120.500 0.059 0.000 2.428 52 R HA 0.674 5.013 4.340 -0.000 0.000 0.294 52 R C -0.672 175.657 176.300 0.048 0.000 1.000 52 R CA -0.273 55.856 56.100 0.048 0.000 0.960 52 R CB 1.701 32.022 30.300 0.035 0.000 1.076 52 R HN 0.362 nan 8.270 nan 0.000 0.475 53 T N 3.318 117.897 114.554 0.041 0.000 2.879 53 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 53 T C -0.808 173.917 174.700 0.042 0.000 0.993 53 T CA -0.717 61.408 62.100 0.041 0.000 0.975 53 T CB 0.832 69.718 68.868 0.030 0.000 0.981 53 T HN 0.196 nan 8.240 nan 0.000 0.439 54 L N 3.028 124.283 121.223 0.053 0.000 2.362 54 L HA 0.847 5.186 4.340 -0.000 0.000 0.275 54 L C 0.179 177.088 176.870 0.064 0.000 0.998 54 L CA -0.764 54.106 54.840 0.049 0.000 0.820 54 L CB 1.858 43.943 42.059 0.043 0.000 1.270 54 L HN 0.795 nan 8.230 nan 0.000 0.415 55 S N -0.391 115.350 115.700 0.068 0.000 2.671 55 S HA 0.439 4.909 4.470 -0.000 0.000 0.277 55 S C -0.104 174.556 174.600 0.100 0.000 1.165 55 S CA -0.635 57.622 58.200 0.095 0.000 0.822 55 S CB 1.838 65.124 63.200 0.144 0.000 1.150 55 S HN 0.512 nan 8.310 nan 0.000 0.479 56 T N 1.253 115.876 114.554 0.116 0.000 3.467 56 T HA 0.373 4.723 4.350 -0.000 0.000 0.232 56 T C -0.063 174.767 174.700 0.217 0.000 0.876 56 T CA -0.111 62.059 62.100 0.116 0.000 0.939 56 T CB -1.396 67.521 68.868 0.081 0.000 1.165 56 T HN 0.663 nan 8.240 nan 0.000 0.615 57 F N -0.089 119.868 119.950 0.011 0.000 1.752 57 F HA 0.372 4.899 4.527 -0.000 0.000 0.241 57 F C -0.956 174.852 175.800 0.013 0.000 1.241 57 F CA -0.685 57.322 58.000 0.011 0.000 1.308 57 F CB 0.755 39.761 39.000 0.010 0.000 1.944 57 F HN -0.133 nan 8.300 nan 0.000 0.212 58 K N 1.292 121.554 120.400 -0.230 0.000 2.508 58 K HA 0.391 4.711 4.320 -0.000 0.000 0.260 58 K C -1.890 174.655 176.600 -0.092 0.000 0.949 58 K CA -0.947 55.146 56.287 -0.323 0.000 0.834 58 K CB 1.979 34.137 32.500 -0.570 0.000 1.365 58 K HN 0.043 nan 8.250 nan 0.000 0.437 59 N N 1.496 120.147 118.700 -0.081 0.000 2.399 59 N HA 0.328 5.068 4.740 -0.000 0.000 0.284 59 N C -1.476 174.020 175.510 -0.023 0.000 1.025 59 N CA -0.498 52.537 53.050 -0.025 0.000 0.885 59 N CB 2.121 40.600 38.487 -0.014 0.000 1.339 59 N HN 0.618 nan 8.380 nan 0.000 0.487 60 T N -1.454 113.101 114.554 0.003 0.000 2.879 60 T HA 0.452 4.802 4.350 -0.000 0.000 0.290 60 T C -0.436 174.291 174.700 0.045 0.000 0.993 60 T CA -0.843 61.268 62.100 0.018 0.000 0.975 60 T CB 2.040 70.920 68.868 0.020 0.000 0.981 60 T HN 0.163 nan 8.240 nan 0.000 0.439 61 E N 2.692 122.923 120.200 0.052 0.000 2.151 61 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 61 E C -0.432 176.231 176.600 0.105 0.000 0.936 61 E CA -0.761 55.678 56.400 0.065 0.000 0.777 61 E CB 1.726 31.450 29.700 0.040 0.000 1.108 61 E HN 0.802 nan 8.360 nan 0.000 0.401 62 I N -0.313 120.343 120.570 0.144 0.000 2.498 62 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 62 I C -0.687 175.520 176.117 0.150 0.000 1.032 62 I CA -0.712 60.716 61.300 0.214 0.000 1.073 62 I CB 2.104 40.324 38.000 0.366 0.000 1.251 62 I HN 0.160 nan 8.210 nan 0.000 0.426 63 S N 6.071 121.795 115.700 0.040 0.000 2.532 63 S HA 0.876 5.346 4.470 -0.000 0.000 0.299 63 S C -0.705 173.753 174.600 -0.235 0.000 1.105 63 S CA -0.648 57.462 58.200 -0.150 0.000 1.018 63 S CB 1.251 64.374 63.200 -0.129 0.000 1.021 63 S HN 0.767 nan 8.310 nan 0.000 0.483 64 F N -0.718 118.978 119.950 -0.423 0.000 2.745 64 F HA 0.715 5.241 4.527 -0.000 0.000 0.316 64 F C -0.975 174.642 175.800 -0.306 0.000 1.155 64 F CA -1.302 56.366 58.000 -0.554 0.000 0.937 64 F CB 1.365 39.739 39.000 -1.043 0.000 1.361 64 F HN 0.531 nan 8.300 nan 0.000 0.472 65 Q N 1.542 121.320 119.800 -0.037 0.000 2.293 65 Q HA 0.539 4.879 4.340 -0.000 0.000 0.261 65 Q C -1.144 174.943 176.000 0.146 0.000 0.960 65 Q CA -1.061 54.729 55.803 -0.022 0.000 0.882 65 Q CB 1.569 30.296 28.738 -0.018 0.000 1.275 65 Q HN 0.728 nan 8.270 nan 0.000 0.445 66 L N 3.069 124.370 121.223 0.130 0.000 2.554 66 L HA 0.015 4.355 4.340 -0.000 0.000 0.293 66 L C 1.582 178.517 176.870 0.108 0.000 1.252 66 L CA 2.497 57.438 54.840 0.169 0.000 0.862 66 L CB 0.036 42.156 42.059 0.102 0.000 1.113 66 L HN 1.011 nan 8.230 nan 0.000 0.510 67 G N 0.818 109.673 108.800 0.091 0.000 2.270 67 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 67 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 67 G C 0.436 175.381 174.900 0.075 0.000 0.982 67 G CA 0.564 45.702 45.100 0.064 0.000 0.628 67 G HN 0.743 nan 8.290 nan 0.000 0.544 68 E N 1.288 121.549 120.200 0.101 0.000 2.227 68 E HA 0.424 4.774 4.350 -0.000 0.000 0.282 68 E C 0.280 177.000 176.600 0.199 0.000 1.015 68 E CA -0.350 56.119 56.400 0.115 0.000 0.823 68 E CB 0.803 30.557 29.700 0.090 0.000 1.081 68 E HN 0.510 nan 8.360 nan 0.000 0.396 69 E N 4.063 124.365 120.200 0.169 0.000 2.390 69 E HA 0.297 4.647 4.350 -0.000 0.000 0.261 69 E C -0.849 175.944 176.600 0.321 0.000 1.076 69 E CA -0.208 56.302 56.400 0.184 0.000 0.905 69 E CB 0.390 30.134 29.700 0.074 0.000 0.984 69 E HN 0.439 nan 8.360 nan 0.000 0.427 70 F N -0.400 119.544 119.950 -0.010 0.000 2.817 70 F HA 0.432 4.959 4.527 -0.000 0.000 0.317 70 F C -1.720 174.085 175.800 0.009 0.000 1.168 70 F CA -1.406 56.599 58.000 0.008 0.000 0.911 70 F CB 0.879 39.893 39.000 0.024 0.000 1.337 70 F HN 0.240 nan 8.300 nan 0.000 0.464 71 D N 0.461 120.884 120.400 0.039 0.000 2.177 71 D HA 0.467 5.107 4.640 -0.000 0.000 0.247 71 D C -1.301 174.970 176.300 -0.049 0.000 1.063 71 D CA -0.451 53.509 54.000 -0.067 0.000 0.867 71 D CB 1.720 42.536 40.800 0.027 0.000 1.168 71 D HN 0.765 nan 8.370 nan 0.000 0.445 72 E N -0.112 120.005 120.200 -0.138 0.000 2.278 72 E HA 0.389 4.739 4.350 -0.000 0.000 0.272 72 E C -1.363 175.217 176.600 -0.032 0.000 0.890 72 E CA -0.942 55.438 56.400 -0.033 0.000 0.770 72 E CB 1.269 30.924 29.700 -0.075 0.000 1.212 72 E HN 0.144 nan 8.360 nan 0.000 0.415 73 T N 3.775 118.333 114.554 0.007 0.000 2.794 73 T HA 0.184 4.534 4.350 -0.000 0.000 0.304 73 T C 0.250 174.939 174.700 -0.019 0.000 0.973 73 T CA -0.251 61.841 62.100 -0.013 0.000 0.972 73 T CB 0.309 69.178 68.868 0.002 0.000 0.952 73 T HN 0.636 nan 8.240 nan 0.000 0.509 74 T N 1.060 115.578 114.554 -0.061 0.000 2.906 74 T HA 0.270 4.620 4.350 -0.000 0.000 0.320 74 T C 1.845 176.524 174.700 -0.035 0.000 1.088 74 T CA -0.271 61.794 62.100 -0.059 0.000 1.120 74 T CB 0.653 69.433 68.868 -0.147 0.000 1.000 74 T HN 0.513 nan 8.240 nan 0.000 0.550 75 A N 2.517 125.332 122.820 -0.008 0.000 1.927 75 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 75 A C 1.811 179.409 177.584 0.022 0.000 1.185 75 A CA 1.856 53.895 52.037 0.004 0.000 0.639 75 A CB -0.982 18.048 19.000 0.049 0.000 0.820 75 A HN 1.012 nan 8.150 nan 0.000 0.451 76 D N -1.486 118.927 120.400 0.021 0.000 2.400 76 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 76 D C -0.076 176.216 176.300 -0.012 0.000 1.184 76 D CA 0.613 54.629 54.000 0.025 0.000 0.853 76 D CB -0.560 40.238 40.800 -0.002 0.000 0.944 76 D HN 0.529 nan 8.370 nan 0.000 0.501 77 D N -0.778 119.609 120.400 -0.022 0.000 2.705 77 D HA -0.197 4.443 4.640 -0.000 0.000 0.187 77 D C 0.008 176.283 176.300 -0.041 0.000 1.015 77 D CA 0.766 54.753 54.000 -0.022 0.000 1.030 77 D CB -0.973 39.830 40.800 0.005 0.000 1.100 77 D HN 0.408 nan 8.370 nan 0.000 0.439 78 R N 1.414 121.852 120.500 -0.105 0.000 2.640 78 R HA 0.228 4.568 4.340 -0.000 0.000 0.270 78 R C 0.592 176.828 176.300 -0.107 0.000 1.024 78 R CA 0.414 56.431 56.100 -0.139 0.000 1.085 78 R CB 0.253 30.255 30.300 -0.497 0.000 0.963 78 R HN 0.121 nan 8.270 nan 0.000 0.426 79 N N 2.051 120.742 118.700 -0.015 0.000 2.457 79 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 79 N C -0.846 174.675 175.510 0.019 0.000 0.982 79 N CA -0.255 52.792 53.050 -0.005 0.000 0.941 79 N CB 1.223 39.727 38.487 0.027 0.000 1.120 79 N HN 0.429 nan 8.380 nan 0.000 0.505 80 C N 1.275 120.546 119.300 -0.049 0.000 2.531 80 C HA 0.493 4.953 4.460 -0.000 0.000 0.369 80 C C 0.066 175.006 174.990 -0.083 0.000 1.258 80 C CA -0.923 58.084 59.018 -0.019 0.000 1.876 80 C CB 1.566 29.242 27.740 -0.107 0.000 2.256 80 C HN 0.450 nan 8.230 nan 0.000 0.510 81 K N 1.666 122.024 120.400 -0.071 0.000 2.464 81 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 81 K C -0.758 175.712 176.600 -0.217 0.000 1.000 81 K CA 0.199 56.405 56.287 -0.135 0.000 0.951 81 K CB 1.495 33.969 32.500 -0.044 0.000 1.183 81 K HN 0.642 nan 8.250 nan 0.000 0.445 82 S N 0.796 116.191 115.700 -0.509 0.000 2.638 82 S HA 0.682 5.152 4.470 -0.000 0.000 0.298 82 S C -0.447 173.872 174.600 -0.469 0.000 1.111 82 S CA -0.721 57.145 58.200 -0.557 0.000 1.027 82 S CB 1.771 64.517 63.200 -0.757 0.000 1.064 82 S HN 0.245 nan 8.310 nan 0.000 0.525 83 V N 1.864 121.661 119.914 -0.196 0.000 2.777 83 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 83 V C -0.960 175.065 176.094 -0.115 0.000 1.112 83 V CA -0.697 61.589 62.300 -0.024 0.000 0.917 83 V CB 1.905 33.722 31.823 -0.010 0.000 1.018 83 V HN 0.684 nan 8.190 nan 0.000 0.426 84 V N 4.002 123.807 119.914 -0.181 0.000 2.588 84 V HA 1.009 5.129 4.120 -0.000 0.000 0.304 84 V C -0.286 175.757 176.094 -0.084 0.000 1.042 84 V CA 0.421 62.557 62.300 -0.274 0.000 0.877 84 V CB 1.976 33.385 31.823 -0.689 0.000 0.996 84 V HN 1.198 nan 8.190 nan 0.000 0.425 85 S N 5.854 121.535 115.700 -0.031 0.000 2.806 85 S HA 0.831 5.301 4.470 -0.000 0.000 0.306 85 S C -1.107 173.501 174.600 0.013 0.000 1.167 85 S CA -0.851 57.360 58.200 0.018 0.000 0.847 85 S CB 1.686 64.900 63.200 0.022 0.000 1.216 85 S HN 1.538 nan 8.310 nan 0.000 0.532 86 L N 1.324 122.566 121.223 0.032 0.000 2.318 86 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 86 L C -0.903 175.995 176.870 0.046 0.000 1.008 86 L CA -0.148 54.717 54.840 0.041 0.000 0.846 86 L CB 1.041 43.141 42.059 0.067 0.000 1.220 86 L HN 0.697 nan 8.230 nan 0.000 0.423 87 D N 4.382 124.807 120.400 0.043 0.000 2.413 87 D HA 0.385 5.025 4.640 -0.000 0.000 0.237 87 D C 0.685 177.016 176.300 0.052 0.000 1.171 87 D CA 1.124 55.148 54.000 0.041 0.000 0.839 87 D CB -0.073 40.748 40.800 0.036 0.000 0.950 87 D HN 0.819 nan 8.370 nan 0.000 0.499 88 G N 0.730 109.569 108.800 0.065 0.000 2.777 88 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 88 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 88 G C 0.373 175.333 174.900 0.099 0.000 1.177 88 G CA -0.388 44.756 45.100 0.073 0.000 0.775 88 G HN 0.097 nan 8.290 nan 0.000 0.613 89 D N -0.281 120.191 120.400 0.121 0.000 4.333 89 D HA -0.249 4.391 4.640 -0.000 0.000 0.273 89 D C 1.167 177.630 176.300 0.272 0.000 1.347 89 D CA 2.576 56.668 54.000 0.154 0.000 2.007 89 D CB -0.366 40.491 40.800 0.094 0.000 1.146 89 D HN 0.837 nan 8.370 nan 0.000 0.614 90 K N 0.329 120.842 120.400 0.189 0.000 2.258 90 K HA 0.441 4.761 4.320 -0.000 0.000 0.264 90 K C 0.046 176.698 176.600 0.086 0.000 1.007 90 K CA -0.182 56.209 56.287 0.173 0.000 0.941 90 K CB 1.007 33.561 32.500 0.090 0.000 0.966 90 K HN 0.181 nan 8.250 nan 0.000 0.480 91 L N 4.107 125.283 121.223 -0.077 0.000 2.295 91 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 91 L C -1.026 175.786 176.870 -0.098 0.000 1.018 91 L CA -1.029 53.662 54.840 -0.249 0.000 0.841 91 L CB 1.005 42.613 42.059 -0.751 0.000 1.218 91 L HN 0.386 nan 8.230 nan 0.000 0.424 92 V N 0.931 120.828 119.914 -0.029 0.000 2.539 92 V HA 0.478 4.598 4.120 -0.000 0.000 0.292 92 V C -0.449 175.672 176.094 0.046 0.000 1.045 92 V CA -0.566 61.748 62.300 0.022 0.000 0.945 92 V CB 1.323 33.157 31.823 0.019 0.000 0.993 92 V HN 0.700 nan 8.190 nan 0.000 0.464 93 H N 5.283 124.327 119.070 -0.043 0.000 2.970 93 H HA 0.531 5.087 4.556 -0.000 0.000 0.315 93 H C -1.290 173.945 175.328 -0.155 0.000 0.992 93 H CA -1.354 54.656 56.048 -0.062 0.000 1.363 93 H CB 1.230 31.034 29.762 0.071 0.000 1.532 93 H HN 0.612 nan 8.280 nan 0.000 0.514 94 I N 4.320 124.966 120.570 0.127 0.000 2.353 94 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 94 I C 0.213 176.335 176.117 0.009 0.000 0.992 94 I CA -0.378 60.921 61.300 -0.002 0.000 1.268 94 I CB 1.370 39.364 38.000 -0.010 0.000 1.387 94 I HN 0.551 nan 8.210 nan 0.000 0.478 95 Q N 5.649 125.402 119.800 -0.078 0.000 2.310 95 Q HA 0.435 4.775 4.340 -0.000 0.000 0.270 95 Q C -0.993 175.105 176.000 0.164 0.000 1.025 95 Q CA -0.706 55.066 55.803 -0.052 0.000 0.772 95 Q CB 2.756 31.353 28.738 -0.235 0.000 1.253 95 Q HN 0.449 nan 8.270 nan 0.000 0.450 96 K N 2.774 123.284 120.400 0.184 0.000 2.323 96 K HA 0.521 4.841 4.320 -0.000 0.000 0.259 96 K C -1.408 175.436 176.600 0.407 0.000 0.947 96 K CA -0.563 55.908 56.287 0.305 0.000 0.819 96 K CB 1.430 33.997 32.500 0.112 0.000 1.109 96 K HN 0.562 nan 8.250 nan 0.000 0.429 97 W N 1.879 123.162 121.300 -0.028 0.000 3.132 97 W HA 0.226 4.886 4.660 -0.000 0.000 0.337 97 W C -1.170 175.343 176.519 -0.010 0.000 1.082 97 W CA -1.234 56.095 57.345 -0.026 0.000 1.242 97 W CB 0.366 29.805 29.460 -0.034 0.000 1.354 97 W HN 0.764 nan 8.180 nan 0.000 0.461 98 D N 2.761 123.120 120.400 -0.069 0.000 2.971 98 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 98 D C 1.297 177.440 176.300 -0.262 0.000 1.243 98 D CA 2.019 55.929 54.000 -0.149 0.000 0.781 98 D CB -0.951 39.793 40.800 -0.093 0.000 0.894 98 D HN 1.755 nan 8.370 nan 0.000 0.392 99 G N 0.570 109.248 108.800 -0.203 0.000 2.435 99 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.245 99 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.245 99 G C 0.502 175.230 174.900 -0.286 0.000 1.073 99 G CA 0.700 45.678 45.100 -0.203 0.000 0.638 99 G HN 0.712 nan 8.290 nan 0.000 0.521 100 K N 1.474 121.556 120.400 -0.529 0.000 2.202 100 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 100 K C 0.161 176.444 176.600 -0.528 0.000 1.010 100 K CA -0.161 55.755 56.287 -0.618 0.000 0.940 100 K CB 1.705 33.589 32.500 -1.026 0.000 0.983 100 K HN 0.663 nan 8.250 nan 0.000 0.475 101 E N 0.060 120.204 120.200 -0.093 0.000 2.340 101 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 101 E C -1.491 175.411 176.600 0.502 0.000 0.891 101 E CA -0.502 56.032 56.400 0.223 0.000 0.757 101 E CB 2.128 31.866 29.700 0.064 0.000 1.231 101 E HN 0.492 nan 8.360 nan 0.000 0.439 102 T N 1.972 116.799 114.554 0.456 0.000 2.889 102 T HA 0.516 4.866 4.350 -0.000 0.000 0.315 102 T C -1.926 172.693 174.700 -0.135 0.000 1.291 102 T CA -0.762 61.505 62.100 0.277 0.000 1.028 102 T CB 0.996 70.061 68.868 0.327 0.000 1.235 102 T HN 0.669 nan 8.240 nan 0.000 0.491 103 N N 1.011 119.584 118.700 -0.212 0.000 2.284 103 N HA 0.716 5.456 4.740 -0.000 0.000 0.289 103 N C -1.800 173.493 175.510 -0.362 0.000 1.179 103 N CA -0.836 51.993 53.050 -0.368 0.000 0.774 103 N CB 1.228 39.653 38.487 -0.104 0.000 1.548 103 N HN 0.302 nan 8.380 nan 0.000 0.473 104 F N 0.790 120.728 119.950 -0.021 0.000 2.445 104 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 104 F C -0.642 175.138 175.800 -0.034 0.000 1.125 104 F CA -1.288 56.671 58.000 -0.067 0.000 0.983 104 F CB 1.594 40.494 39.000 -0.166 0.000 1.198 104 F HN 0.264 nan 8.300 nan 0.000 0.436 105 V N 4.399 124.393 119.914 0.134 0.000 2.304 105 V HA 0.427 4.547 4.120 -0.000 0.000 0.269 105 V C 0.251 176.362 176.094 0.028 0.000 1.036 105 V CA -0.882 61.457 62.300 0.065 0.000 0.840 105 V CB 0.380 32.234 31.823 0.051 0.000 1.036 105 V HN 0.589 nan 8.190 nan 0.000 0.466 106 R N 3.692 124.183 120.500 -0.015 0.000 2.308 106 R HA 0.614 4.954 4.340 -0.000 0.000 0.305 106 R C -0.343 176.018 176.300 0.102 0.000 1.053 106 R CA -0.300 55.773 56.100 -0.045 0.000 0.957 106 R CB 1.593 31.789 30.300 -0.174 0.000 1.022 106 R HN 0.706 nan 8.270 nan 0.000 0.461 107 E N 1.782 122.054 120.200 0.120 0.000 2.423 107 E HA 0.461 4.811 4.350 -0.000 0.000 0.269 107 E C -0.720 175.920 176.600 0.067 0.000 0.948 107 E CA -0.954 55.546 56.400 0.167 0.000 0.802 107 E CB 1.984 31.727 29.700 0.072 0.000 1.339 107 E HN 0.243 nan 8.360 nan 0.000 0.445 108 I N 2.133 122.701 120.570 -0.005 0.000 2.437 108 I HA 0.247 4.417 4.170 -0.000 0.000 0.279 108 I C -0.712 175.403 176.117 -0.004 0.000 1.028 108 I CA -0.445 60.823 61.300 -0.055 0.000 1.142 108 I CB 0.805 38.704 38.000 -0.168 0.000 1.266 108 I HN 0.272 nan 8.210 nan 0.000 0.461 109 K N 6.278 126.694 120.400 0.027 0.000 2.316 109 K HA 0.169 4.489 4.320 -0.000 0.000 0.267 109 K C -0.006 176.632 176.600 0.064 0.000 1.025 109 K CA -0.319 55.994 56.287 0.044 0.000 0.896 109 K CB 1.304 33.835 32.500 0.052 0.000 1.124 109 K HN 0.731 nan 8.250 nan 0.000 0.451 110 D N 2.186 122.615 120.400 0.049 0.000 2.735 110 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 110 D C 0.476 176.818 176.300 0.070 0.000 1.175 110 D CA 1.021 55.051 54.000 0.050 0.000 0.683 110 D CB -1.461 39.367 40.800 0.046 0.000 1.008 110 D HN 0.946 nan 8.370 nan 0.000 0.416 111 G N 0.273 109.118 108.800 0.075 0.000 2.187 111 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 111 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 111 G C 0.145 175.169 174.900 0.206 0.000 1.000 111 G CA 0.966 46.135 45.100 0.116 0.000 0.718 111 G HN 0.844 nan 8.290 nan 0.000 0.519 112 K N -0.298 120.220 120.400 0.196 0.000 2.345 112 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 112 K C 0.202 176.896 176.600 0.157 0.000 0.934 112 K CA -1.095 55.346 56.287 0.256 0.000 0.801 112 K CB 0.877 33.503 32.500 0.210 0.000 1.137 112 K HN 0.175 nan 8.250 nan 0.000 0.424 113 M N 5.752 125.395 119.600 0.072 0.000 2.120 113 M HA 0.168 4.648 4.480 -0.000 0.000 0.354 113 M C -0.873 175.368 176.300 -0.097 0.000 1.287 113 M CA -0.641 54.498 55.300 -0.268 0.000 1.103 113 M CB 0.723 32.660 32.600 -1.106 0.000 1.623 113 M HN 0.382 nan 8.290 nan 0.000 0.471 114 V N 4.768 124.606 119.914 -0.126 0.000 2.384 114 V HA 0.577 4.697 4.120 -0.000 0.000 0.287 114 V C -0.726 175.286 176.094 -0.138 0.000 1.020 114 V CA -0.813 61.357 62.300 -0.216 0.000 0.850 114 V CB 1.462 33.106 31.823 -0.297 0.000 0.987 114 V HN 1.099 nan 8.190 nan 0.000 0.436 115 M N 5.657 125.187 119.600 -0.117 0.000 2.363 115 M HA 0.689 5.169 4.480 -0.000 0.000 0.343 115 M C -0.153 176.093 176.300 -0.090 0.000 1.165 115 M CA -0.165 55.084 55.300 -0.085 0.000 1.046 115 M CB 1.975 34.529 32.600 -0.076 0.000 1.648 115 M HN 1.000 nan 8.290 nan 0.000 0.452 116 T N 5.592 120.125 114.554 -0.035 0.000 3.009 116 T HA 0.411 4.761 4.350 -0.000 0.000 0.346 116 T C -0.808 173.912 174.700 0.034 0.000 1.092 116 T CA -0.974 61.117 62.100 -0.017 0.000 1.080 116 T CB 0.231 69.099 68.868 -0.000 0.000 1.037 116 T HN 0.540 nan 8.240 nan 0.000 0.487 117 L N 3.685 124.888 121.223 -0.034 0.000 2.426 117 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 117 L C 0.815 177.685 176.870 0.000 0.000 1.169 117 L CA -0.004 54.800 54.840 -0.060 0.000 0.836 117 L CB 0.427 42.080 42.059 -0.677 0.000 1.112 117 L HN 0.860 nan 8.230 nan 0.000 0.465 118 T N 2.978 117.699 114.554 0.278 0.000 3.032 118 T HA 0.609 4.959 4.350 -0.000 0.000 0.312 118 T C -1.529 173.523 174.700 0.586 0.000 1.078 118 T CA -0.381 61.966 62.100 0.411 0.000 1.028 118 T CB 0.907 69.895 68.868 0.199 0.000 1.091 118 T HN 0.349 nan 8.240 nan 0.000 0.457 119 F N 4.298 124.441 119.950 0.321 0.000 2.607 119 F HA 0.589 5.115 4.527 -0.000 0.000 0.322 119 F C 0.591 176.432 175.800 0.068 0.000 1.176 119 F CA 0.874 58.961 58.000 0.145 0.000 0.977 119 F CB 1.254 40.260 39.000 0.009 0.000 1.242 119 F HN 1.157 nan 8.300 nan 0.000 0.465 120 G N 5.366 113.853 108.800 -0.520 0.000 2.583 120 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 120 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 120 G C 0.017 174.847 174.900 -0.116 0.000 1.203 120 G CA 0.425 45.294 45.100 -0.386 0.000 0.987 120 G HN 1.010 nan 8.290 nan 0.000 0.554 121 D N -0.040 120.330 120.400 -0.050 0.000 2.643 121 D HA 0.330 4.970 4.640 -0.000 0.000 0.244 121 D C 0.099 176.435 176.300 0.061 0.000 1.257 121 D CA 0.217 54.222 54.000 0.008 0.000 0.831 121 D CB 0.939 41.735 40.800 -0.006 0.000 1.043 121 D HN 0.612 nan 8.370 nan 0.000 0.488 122 V N 1.414 121.397 119.914 0.115 0.000 2.326 122 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 122 V C -0.599 175.660 176.094 0.274 0.000 1.015 122 V CA -0.443 61.959 62.300 0.170 0.000 0.823 122 V CB 1.219 33.140 31.823 0.164 0.000 1.009 122 V HN 0.034 nan 8.190 nan 0.000 0.436 123 V N 5.764 125.805 119.914 0.213 0.000 2.716 123 V HA 0.944 5.064 4.120 -0.000 0.000 0.304 123 V C 0.509 176.717 176.094 0.189 0.000 1.053 123 V CA -0.024 62.400 62.300 0.207 0.000 0.984 123 V CB 1.396 33.294 31.823 0.125 0.000 1.021 123 V HN 1.064 nan 8.190 nan 0.000 0.467 124 A N 2.826 125.718 122.820 0.119 0.000 2.498 124 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 124 A C -1.230 176.367 177.584 0.022 0.000 1.075 124 A CA -0.600 51.493 52.037 0.094 0.000 0.714 124 A CB 2.119 21.177 19.000 0.097 0.000 1.299 124 A HN 0.689 nan 8.150 nan 0.000 0.407 125 V N 2.265 122.194 119.914 0.025 0.000 2.709 125 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 125 V C -0.669 175.375 176.094 -0.085 0.000 1.062 125 V CA -0.792 61.488 62.300 -0.033 0.000 0.901 125 V CB 2.032 33.861 31.823 0.009 0.000 1.003 125 V HN 0.971 nan 8.190 nan 0.000 0.425 126 R N 1.898 122.285 120.500 -0.189 0.000 2.807 126 R HA 0.669 5.009 4.340 -0.000 0.000 0.276 126 R C -1.473 174.586 176.300 -0.401 0.000 0.979 126 R CA -0.921 55.022 56.100 -0.261 0.000 0.928 126 R CB 2.307 32.437 30.300 -0.284 0.000 1.191 126 R HN 0.782 nan 8.270 nan 0.000 0.471 127 H N 0.266 119.122 119.070 -0.358 0.000 2.572 127 H HA 0.490 5.046 4.556 -0.000 0.000 0.359 127 H C -1.111 173.922 175.328 -0.492 0.000 1.134 127 H CA -0.268 55.625 56.048 -0.258 0.000 1.187 127 H CB 1.549 31.224 29.762 -0.146 0.000 1.597 127 H HN 0.394 nan 8.280 nan 0.000 0.524 128 Y N 0.448 120.794 120.300 0.078 0.000 2.442 128 Y HA 0.302 4.852 4.550 -0.000 0.000 0.344 128 Y C -0.183 175.902 175.900 0.308 0.000 0.976 128 Y CA -0.797 57.395 58.100 0.153 0.000 1.040 128 Y CB 1.987 40.479 38.460 0.054 0.000 1.228 128 Y HN 0.501 nan 8.280 nan 0.000 0.451 129 E N 2.511 122.967 120.200 0.427 0.000 2.158 129 E HA 0.166 4.516 4.350 -0.000 0.000 0.271 129 E C -0.893 175.860 176.600 0.254 0.000 0.911 129 E CA -0.971 55.615 56.400 0.311 0.000 0.767 129 E CB 1.887 31.680 29.700 0.154 0.000 1.120 129 E HN 0.442 nan 8.360 nan 0.000 0.405 130 K N 2.621 123.078 120.400 0.096 0.000 2.351 130 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 130 K C -0.593 175.909 176.600 -0.163 0.000 1.068 130 K CA 0.036 56.149 56.287 -0.289 0.000 0.998 130 K CB 0.176 32.391 32.500 -0.476 0.000 0.968 130 K HN 0.489 nan 8.250 nan 0.000 0.464 131 A N 0.000 122.736 122.820 -0.139 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 131 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486