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 3ga4_1_A DATA FIRST_RESID 7 DATA SEQUENCE IDDILQLKDD TGVITVTADN YPLLSRGVPG YFNILYITMR GTNSNGMSCQ DATA SEQUENCE LCHDFEKTYH AVADVIRSQA PQSLNLFFTV DVNEVPQLVK DLKLQNVPHL DATA SEQUENCE VVYPPAESNK QSQFEWKTSP FYQYSLVPEN AENTLQFGDF LAKILNISIT DATA SEQUENCE VPQAFN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.085 176.117 -0.053 0.000 1.063 7 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 7 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 8 D N 2.434 122.818 120.400 -0.027 0.000 2.218 8 D HA -0.171 4.463 4.640 -0.010 0.000 0.204 8 D C 1.497 177.789 176.300 -0.012 0.000 0.976 8 D CA 1.845 55.835 54.000 -0.016 0.000 0.853 8 D CB 0.095 40.893 40.800 -0.003 0.000 0.939 8 D HN 0.486 nan 8.370 nan 0.000 0.481 9 D N -0.218 120.175 120.400 -0.012 0.000 2.117 9 D HA -0.107 4.527 4.640 -0.010 0.000 0.197 9 D C 2.289 178.592 176.300 0.005 0.000 0.987 9 D CA 0.527 54.525 54.000 -0.002 0.000 0.829 9 D CB -0.082 40.715 40.800 -0.004 0.000 0.961 9 D HN 0.357 nan 8.370 nan 0.000 0.460 10 I N 0.731 121.298 120.570 -0.005 0.000 2.252 10 I HA -0.205 3.960 4.170 -0.010 0.000 0.245 10 I C 2.372 178.493 176.117 0.007 0.000 1.102 10 I CA 0.567 61.877 61.300 0.017 0.000 1.385 10 I CB -0.132 37.874 38.000 0.011 0.000 1.064 10 I HN -0.037 nan 8.210 nan 0.000 0.414 11 L N 0.008 121.213 121.223 -0.029 0.000 2.131 11 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 11 L C 2.316 179.186 176.870 0.001 0.000 1.092 11 L CA 1.295 56.120 54.840 -0.026 0.000 0.759 11 L CB -0.636 41.405 42.059 -0.029 0.000 0.903 11 L HN 0.333 nan 8.230 nan 0.000 0.435 12 Q N -0.081 119.723 119.800 0.008 0.000 2.472 12 Q HA -0.028 4.306 4.340 -0.010 0.000 0.208 12 Q C 2.096 178.112 176.000 0.026 0.000 0.958 12 Q CA 0.531 56.344 55.803 0.016 0.000 0.932 12 Q CB 0.130 28.877 28.738 0.015 0.000 1.007 12 Q HN 0.594 nan 8.270 nan 0.000 0.508 13 L N 0.416 121.661 121.223 0.036 0.000 2.478 13 L HA -0.014 4.320 4.340 -0.010 0.000 0.223 13 L C 0.433 177.336 176.870 0.055 0.000 1.140 13 L CA 0.376 55.250 54.840 0.058 0.000 0.842 13 L CB -0.088 42.026 42.059 0.092 0.000 0.953 13 L HN 0.012 nan 8.230 nan 0.000 0.452 14 K N 1.800 122.218 120.400 0.031 0.000 2.451 14 K HA -0.002 4.312 4.320 -0.010 0.000 0.280 14 K C -0.052 176.568 176.600 0.033 0.000 1.020 14 K CA -0.287 56.014 56.287 0.024 0.000 1.008 14 K CB 0.365 32.868 32.500 0.005 0.000 0.917 14 K HN 0.083 nan 8.250 nan 0.000 0.478 15 D N 1.581 122.009 120.400 0.047 0.000 2.398 15 D HA -0.088 4.546 4.640 -0.010 0.000 0.264 15 D C 0.743 177.055 176.300 0.021 0.000 1.263 15 D CA -0.337 53.689 54.000 0.042 0.000 1.037 15 D CB 0.306 41.144 40.800 0.063 0.000 1.101 15 D HN 0.586 nan 8.370 nan 0.000 0.551 16 D N -1.909 118.498 120.400 0.011 0.000 2.350 16 D HA -0.161 4.474 4.640 -0.010 0.000 0.216 16 D C 1.382 177.671 176.300 -0.019 0.000 0.968 16 D CA 1.473 55.469 54.000 -0.007 0.000 0.894 16 D CB -0.831 39.961 40.800 -0.013 0.000 0.909 16 D HN 0.496 nan 8.370 nan 0.000 0.520 17 T N -4.734 109.816 114.554 -0.007 0.000 3.069 17 T HA 0.416 4.760 4.350 -0.010 0.000 0.252 17 T C 1.604 176.289 174.700 -0.025 0.000 1.053 17 T CA 0.372 62.466 62.100 -0.010 0.000 0.964 17 T CB 0.051 68.930 68.868 0.020 0.000 1.005 17 T HN 0.324 nan 8.240 nan 0.000 0.532 18 G N 0.553 109.339 108.800 -0.024 0.000 2.136 18 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.242 18 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.242 18 G C -0.094 174.776 174.900 -0.049 0.000 0.989 18 G CA -0.025 45.042 45.100 -0.055 0.000 0.682 18 G HN 0.752 nan 8.290 nan 0.000 0.522 19 V N 0.970 120.893 119.914 0.016 0.000 2.628 19 V HA 0.673 4.788 4.120 -0.010 0.000 0.306 19 V C 0.530 176.680 176.094 0.093 0.000 1.045 19 V CA -0.936 61.403 62.300 0.064 0.000 0.905 19 V CB 2.052 33.953 31.823 0.129 0.000 0.997 19 V HN 0.277 nan 8.190 nan 0.000 0.436 20 I N 2.523 123.131 120.570 0.064 0.000 2.336 20 I HA 0.301 4.466 4.170 -0.010 0.000 0.292 20 I C 0.326 176.627 176.117 0.307 0.000 0.991 20 I CA -0.115 61.264 61.300 0.132 0.000 1.227 20 I CB 1.722 39.738 38.000 0.027 0.000 1.366 20 I HN 0.545 nan 8.210 nan 0.000 0.466 21 T N 5.997 120.712 114.554 0.268 0.000 2.761 21 T HA 0.227 4.571 4.350 -0.010 0.000 0.296 21 T C 0.164 175.048 174.700 0.306 0.000 0.934 21 T CA -0.388 61.878 62.100 0.276 0.000 1.091 21 T CB 0.816 69.802 68.868 0.197 0.000 0.896 21 T HN 0.186 nan 8.240 nan 0.000 0.515 22 V N 5.385 125.504 119.914 0.341 0.000 2.555 22 V HA 0.405 4.519 4.120 -0.010 0.000 0.286 22 V C 0.979 177.196 176.094 0.204 0.000 1.044 22 V CA -0.422 62.068 62.300 0.316 0.000 1.026 22 V CB 0.721 32.764 31.823 0.368 0.000 0.981 22 V HN 1.101 nan 8.190 nan 0.000 0.480 23 T N 1.622 116.282 114.554 0.178 0.000 2.926 23 T HA 0.682 5.027 4.350 -0.010 0.000 0.289 23 T C 1.064 175.836 174.700 0.121 0.000 1.054 23 T CA -0.096 62.078 62.100 0.123 0.000 1.015 23 T CB 1.989 70.919 68.868 0.105 0.000 1.167 23 T HN 0.640 nan 8.240 nan 0.000 0.526 24 A N 0.689 123.558 122.820 0.082 0.000 1.940 24 A HA -0.073 4.241 4.320 -0.010 0.000 0.219 24 A C 1.835 179.479 177.584 0.099 0.000 1.176 24 A CA 2.020 54.105 52.037 0.080 0.000 0.631 24 A CB -1.166 17.862 19.000 0.046 0.000 0.814 24 A HN 0.879 nan 8.150 nan 0.000 0.446 25 D N -0.088 120.357 120.400 0.076 0.000 2.123 25 D HA -0.126 4.508 4.640 -0.010 0.000 0.200 25 D C 1.686 178.017 176.300 0.051 0.000 0.976 25 D CA 1.609 55.642 54.000 0.056 0.000 0.831 25 D CB -0.358 40.469 40.800 0.044 0.000 0.974 25 D HN 0.724 nan 8.370 nan 0.000 0.469 26 N N -0.320 118.424 118.700 0.073 0.000 2.412 26 N HA -0.142 4.592 4.740 -0.010 0.000 0.184 26 N C 1.614 177.135 175.510 0.018 0.000 1.101 26 N CA 0.207 53.286 53.050 0.048 0.000 0.881 26 N CB -0.749 37.785 38.487 0.078 0.000 0.969 26 N HN 0.205 nan 8.380 nan 0.000 0.459 27 Y N 2.211 122.475 120.300 -0.059 0.000 2.128 27 Y HA 0.027 4.574 4.550 -0.005 0.000 0.284 27 Y C -0.901 174.856 175.900 -0.237 0.000 1.154 27 Y CA 1.424 59.444 58.100 -0.134 0.000 1.149 27 Y CB -1.318 37.107 38.460 -0.059 0.000 0.976 27 Y HN 0.066 nan 8.280 nan 0.000 0.505 28 P HA -0.207 nan 4.420 nan 0.000 0.215 28 P C 1.840 178.860 177.300 -0.466 0.000 1.153 28 P CA 1.790 64.572 63.100 -0.530 0.000 0.853 28 P CB -0.178 31.377 31.700 -0.242 0.000 0.788 29 L N -1.044 119.990 121.223 -0.316 0.000 2.023 29 L HA -0.090 4.244 4.340 -0.010 0.000 0.205 29 L C 2.212 178.874 176.870 -0.346 0.000 1.073 29 L CA 1.753 56.440 54.840 -0.255 0.000 0.745 29 L CB -1.342 40.633 42.059 -0.139 0.000 0.900 29 L HN -0.150 nan 8.230 nan 0.000 0.435 30 L N -0.950 120.036 121.223 -0.395 0.000 2.083 30 L HA -0.192 4.142 4.340 -0.010 0.000 0.209 30 L C 2.703 178.920 176.870 -1.089 0.000 1.083 30 L CA 1.461 55.998 54.840 -0.504 0.000 0.752 30 L CB -0.869 40.970 42.059 -0.368 0.000 0.899 30 L HN 0.417 nan 8.230 nan 0.000 0.433 31 S N 0.115 114.952 115.700 -1.438 0.000 2.419 31 S HA -0.154 4.310 4.470 -0.010 0.000 0.233 31 S C 1.946 175.950 174.600 -0.993 0.000 1.016 31 S CA 1.087 58.150 58.200 -1.894 0.000 0.974 31 S CB -0.131 62.223 63.200 -1.410 0.000 0.786 31 S HN 0.383 nan 8.310 nan 0.000 0.492 32 R N 0.580 120.757 120.500 -0.537 0.000 2.313 32 R HA 0.252 4.586 4.340 -0.010 0.000 0.199 32 R C 1.317 177.629 176.300 0.019 0.000 0.958 32 R CA 0.371 56.382 56.100 -0.150 0.000 1.047 32 R CB -0.288 29.911 30.300 -0.168 0.000 0.955 32 R HN 0.494 nan 8.270 nan 0.000 0.481 33 G N 0.300 109.048 108.800 -0.087 0.000 2.782 33 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.228 33 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.228 33 G C -0.753 174.053 174.900 -0.156 0.000 1.372 33 G CA -0.665 44.337 45.100 -0.164 0.000 0.862 33 G HN 0.063 nan 8.290 nan 0.000 0.547 34 V N 1.385 121.209 119.914 -0.151 0.000 2.525 34 V HA 0.521 4.636 4.120 -0.010 0.000 0.299 34 V C -2.104 173.974 176.094 -0.027 0.000 1.034 34 V CA -1.183 61.054 62.300 -0.106 0.000 0.863 34 V CB 2.303 33.993 31.823 -0.221 0.000 0.999 34 V HN 0.716 nan 8.190 nan 0.000 0.423 35 P HA 0.191 nan 4.420 nan 0.000 0.261 35 P C 1.040 178.411 177.300 0.117 0.000 1.183 35 P CA 1.663 64.763 63.100 0.001 0.000 0.761 35 P CB 0.487 32.190 31.700 0.006 0.000 0.785 36 G N 1.689 110.496 108.800 0.012 0.000 2.199 36 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.254 36 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.254 36 G C -0.298 174.557 174.900 -0.075 0.000 0.982 36 G CA -0.362 44.718 45.100 -0.032 0.000 0.632 36 G HN 0.439 nan 8.290 nan 0.000 0.529 37 Y N 0.161 120.419 120.300 -0.071 0.000 2.323 37 Y HA 0.673 5.217 4.550 -0.009 0.000 0.331 37 Y C 0.802 176.707 175.900 0.008 0.000 1.092 37 Y CA -1.288 56.836 58.100 0.040 0.000 1.150 37 Y CB 0.618 39.136 38.460 0.097 0.000 1.200 37 Y HN 0.072 nan 8.280 nan 0.000 0.472 38 F N 2.073 122.136 119.950 0.189 0.000 2.506 38 F HA 0.126 4.649 4.527 -0.008 0.000 0.351 38 F C 0.431 176.418 175.800 0.312 0.000 1.136 38 F CA 0.216 58.343 58.000 0.212 0.000 1.298 38 F CB 0.377 39.440 39.000 0.106 0.000 1.145 38 F HN 0.417 nan 8.300 nan 0.000 0.593 39 N N 3.031 122.067 118.700 0.560 0.000 2.483 39 N HA 0.438 5.172 4.740 -0.010 0.000 0.267 39 N C -1.462 174.321 175.510 0.455 0.000 0.998 39 N CA -0.654 52.773 53.050 0.628 0.000 0.918 39 N CB 1.305 40.222 38.487 0.716 0.000 1.215 39 N HN 0.264 nan 8.380 nan 0.000 0.500 40 I N 2.781 123.526 120.570 0.292 0.000 2.315 40 I HA 0.262 4.426 4.170 -0.010 0.000 0.291 40 I C -0.629 175.687 176.117 0.332 0.000 1.006 40 I CA -0.472 60.916 61.300 0.147 0.000 1.265 40 I CB 1.047 38.852 38.000 -0.326 0.000 1.387 40 I HN 0.370 nan 8.210 nan 0.000 0.475 41 L N 8.261 129.610 121.223 0.210 0.000 2.376 41 L HA 0.474 4.808 4.340 -0.010 0.000 0.275 41 L C -1.549 175.394 176.870 0.121 0.000 0.987 41 L CA -0.569 54.351 54.840 0.134 0.000 0.828 41 L CB 1.047 42.965 42.059 -0.234 0.000 1.249 41 L HN 0.436 nan 8.230 nan 0.000 0.409 42 Y N 6.111 126.369 120.300 -0.070 0.000 2.341 42 Y HA 0.604 5.148 4.550 -0.010 0.000 0.340 42 Y C -0.638 175.213 175.900 -0.081 0.000 0.997 42 Y CA -1.188 56.773 58.100 -0.233 0.000 1.149 42 Y CB 0.824 38.870 38.460 -0.690 0.000 1.171 42 Y HN 0.531 nan 8.280 nan 0.000 0.494 43 I N 6.694 127.049 120.570 -0.359 0.000 2.330 43 I HA 0.355 4.519 4.170 -0.010 0.000 0.289 43 I C 0.191 175.994 176.117 -0.524 0.000 1.001 43 I CA -0.192 60.920 61.300 -0.313 0.000 1.193 43 I CB 1.412 39.341 38.000 -0.118 0.000 1.345 43 I HN 0.617 nan 8.210 nan 0.000 0.461 44 T N 6.316 120.601 114.554 -0.449 0.000 2.696 44 T HA 0.602 4.947 4.350 -0.010 0.000 0.291 44 T C -1.459 173.138 174.700 -0.171 0.000 1.095 44 T CA -0.616 61.228 62.100 -0.427 0.000 1.026 44 T CB 1.879 70.378 68.868 -0.614 0.000 1.390 44 T HN 0.413 nan 8.240 nan 0.000 0.513 45 M N 2.431 121.975 119.600 -0.094 0.000 2.182 45 M HA 0.417 4.891 4.480 -0.010 0.000 0.266 45 M C -0.144 176.165 176.300 0.016 0.000 0.989 45 M CA -0.309 54.973 55.300 -0.031 0.000 1.003 45 M CB 1.558 34.141 32.600 -0.028 0.000 1.812 45 M HN 0.783 nan 8.290 nan 0.000 0.472 46 R N 1.351 121.873 120.500 0.037 0.000 2.156 46 R HA 0.220 4.554 4.340 -0.010 0.000 0.207 46 R C 1.294 177.629 176.300 0.058 0.000 1.040 46 R CA 0.793 56.937 56.100 0.073 0.000 1.013 46 R CB 0.370 30.724 30.300 0.090 0.000 0.931 46 R HN 0.770 nan 8.270 nan 0.000 0.465 47 G N 0.644 109.467 108.800 0.037 0.000 2.624 47 G HA2 0.094 4.048 3.960 -0.010 0.000 0.217 47 G HA3 0.094 4.048 3.960 -0.010 0.000 0.217 47 G C -0.112 174.799 174.900 0.017 0.000 1.506 47 G CA -0.170 44.946 45.100 0.027 0.000 1.072 47 G HN 0.224 nan 8.290 nan 0.000 0.568 48 T N -0.965 113.595 114.554 0.010 0.000 2.925 48 T HA 0.500 4.844 4.350 -0.010 0.000 0.285 48 T C 0.261 174.963 174.700 0.003 0.000 1.021 48 T CA -0.762 61.341 62.100 0.005 0.000 1.042 48 T CB 1.626 70.495 68.868 0.002 0.000 1.037 48 T HN 0.699 nan 8.240 nan 0.000 0.481 49 N N 0.731 119.431 118.700 -0.000 0.000 2.381 49 N HA 0.180 4.914 4.740 -0.010 0.000 0.289 49 N C 1.114 176.622 175.510 -0.002 0.000 1.288 49 N CA -0.704 52.344 53.050 -0.002 0.000 0.960 49 N CB -0.600 37.884 38.487 -0.005 0.000 1.116 49 N HN 0.486 nan 8.380 nan 0.000 0.557 50 S N -1.101 114.598 115.700 -0.003 0.000 2.442 50 S HA -0.049 4.415 4.470 -0.010 0.000 0.236 50 S C 0.645 175.244 174.600 -0.003 0.000 1.007 50 S CA 0.638 58.836 58.200 -0.003 0.000 0.965 50 S CB -0.501 62.697 63.200 -0.003 0.000 0.773 50 S HN 0.528 nan 8.310 nan 0.000 0.504 51 N N 0.558 119.256 118.700 -0.003 0.000 2.270 51 N HA 0.188 4.922 4.740 -0.010 0.000 0.198 51 N C 1.090 176.598 175.510 -0.003 0.000 1.117 51 N CA 0.627 53.675 53.050 -0.003 0.000 0.845 51 N CB 0.559 39.043 38.487 -0.004 0.000 0.980 51 N HN 0.473 nan 8.380 nan 0.000 0.486 52 G N 0.793 109.591 108.800 -0.003 0.000 2.153 52 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.252 52 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.252 52 G C 0.031 174.929 174.900 -0.004 0.000 0.994 52 G CA 0.114 45.212 45.100 -0.003 0.000 0.698 52 G HN 0.114 nan 8.290 nan 0.000 0.521 53 M N 1.112 120.710 119.600 -0.004 0.000 2.363 53 M HA 0.555 5.029 4.480 -0.010 0.000 0.343 53 M C 0.839 177.137 176.300 -0.004 0.000 1.165 53 M CA -0.730 54.566 55.300 -0.006 0.000 1.046 53 M CB 1.374 33.971 32.600 -0.006 0.000 1.648 53 M HN 0.584 nan 8.290 nan 0.000 0.452 54 S N 0.801 116.497 115.700 -0.006 0.000 2.654 54 S HA 0.422 4.886 4.470 -0.010 0.000 0.283 54 S C -0.242 174.361 174.600 0.005 0.000 1.180 54 S CA -0.862 57.337 58.200 -0.001 0.000 1.021 54 S CB 1.644 64.837 63.200 -0.012 0.000 1.018 54 S HN 0.836 nan 8.310 nan 0.000 0.532 55 C N 3.156 122.468 119.300 0.021 0.000 2.168 55 C HA 0.434 4.889 4.460 -0.010 0.000 0.333 55 C C 1.582 176.610 174.990 0.064 0.000 1.106 55 C CA -0.307 58.728 59.018 0.029 0.000 1.574 55 C CB -0.994 26.759 27.740 0.023 0.000 2.055 55 C HN 1.118 nan 8.230 nan 0.000 0.473 56 Q N 3.080 122.910 119.800 0.050 0.000 2.084 56 Q HA -0.128 4.206 4.340 -0.010 0.000 0.202 56 Q C 1.752 177.830 176.000 0.129 0.000 0.978 56 Q CA 1.908 57.757 55.803 0.077 0.000 0.844 56 Q CB -0.222 28.541 28.738 0.041 0.000 0.898 56 Q HN 0.871 nan 8.270 nan 0.000 0.426 57 L N -0.360 120.916 121.223 0.089 0.000 2.046 57 L HA -0.174 4.160 4.340 -0.010 0.000 0.208 57 L C 2.075 179.047 176.870 0.169 0.000 1.077 57 L CA 1.776 56.675 54.840 0.098 0.000 0.747 57 L CB -0.977 41.099 42.059 0.029 0.000 0.896 57 L HN 0.387 nan 8.230 nan 0.000 0.432 58 C N -0.692 118.703 119.300 0.159 0.000 2.413 58 C HA -0.225 4.229 4.460 -0.010 0.000 0.276 58 C C 2.759 177.933 174.990 0.307 0.000 1.236 58 C CA 1.081 60.240 59.018 0.235 0.000 1.735 58 C CB -1.500 26.309 27.740 0.116 0.000 2.031 58 C HN 0.692 nan 8.230 nan 0.000 0.474 59 H N 0.915 120.075 119.070 0.150 0.000 2.321 59 H HA -0.130 4.420 4.556 -0.009 0.000 0.300 59 H C 1.619 177.022 175.328 0.124 0.000 1.087 59 H CA 2.056 58.183 56.048 0.131 0.000 1.319 59 H CB -0.307 29.504 29.762 0.082 0.000 1.379 59 H HN 0.417 nan 8.280 nan 0.000 0.501 60 D N 0.160 120.667 120.400 0.177 0.000 2.097 60 D HA -0.144 4.490 4.640 -0.010 0.000 0.197 60 D C 2.040 178.370 176.300 0.050 0.000 0.984 60 D CA 0.767 54.827 54.000 0.099 0.000 0.826 60 D CB -0.767 40.124 40.800 0.153 0.000 0.973 60 D HN 0.327 nan 8.370 nan 0.000 0.460 61 F N 1.580 121.515 119.950 -0.025 0.000 2.325 61 F HA -0.055 4.466 4.527 -0.010 0.000 0.299 61 F C 2.207 177.869 175.800 -0.231 0.000 1.090 61 F CA 0.951 58.873 58.000 -0.131 0.000 1.392 61 F CB 0.063 38.969 39.000 -0.156 0.000 1.053 61 F HN -0.119 nan 8.300 nan 0.000 0.521 62 E N 0.358 120.481 120.200 -0.128 0.000 2.118 62 E HA -0.241 4.103 4.350 -0.010 0.000 0.195 62 E C 2.046 178.585 176.600 -0.102 0.000 0.992 62 E CA 1.510 57.833 56.400 -0.129 0.000 0.804 62 E CB -0.012 29.806 29.700 0.196 0.000 0.741 62 E HN 0.433 nan 8.360 nan 0.000 0.458 63 K N -0.481 119.823 120.400 -0.160 0.000 2.057 63 K HA -0.082 4.232 4.320 -0.010 0.000 0.206 63 K C 2.257 178.749 176.600 -0.181 0.000 1.050 63 K CA 1.666 57.879 56.287 -0.124 0.000 0.935 63 K CB -0.173 32.246 32.500 -0.135 0.000 0.715 63 K HN 0.092 nan 8.250 nan 0.000 0.439 64 T N 0.800 115.151 114.554 -0.339 0.000 2.720 64 T HA -0.209 4.135 4.350 -0.010 0.000 0.268 64 T C 1.573 175.997 174.700 -0.459 0.000 1.037 64 T CA 1.363 63.221 62.100 -0.403 0.000 1.144 64 T CB -0.438 68.097 68.868 -0.555 0.000 0.864 64 T HN 0.233 nan 8.240 nan 0.000 0.444 65 Y N 1.808 121.516 120.300 -0.987 0.000 2.097 65 Y HA -0.252 4.292 4.550 -0.010 0.000 0.282 65 Y C 2.573 178.268 175.900 -0.343 0.000 1.152 65 Y CA 1.438 59.104 58.100 -0.722 0.000 1.136 65 Y CB -0.675 37.221 38.460 -0.940 0.000 0.975 65 Y HN 0.386 nan 8.280 nan 0.000 0.498 66 H N -0.804 118.089 119.070 -0.296 0.000 2.389 66 H HA -0.048 4.502 4.556 -0.010 0.000 0.299 66 H C 2.313 177.474 175.328 -0.279 0.000 1.081 66 H CA 1.193 57.049 56.048 -0.320 0.000 1.345 66 H CB -0.532 29.117 29.762 -0.188 0.000 1.393 66 H HN 0.479 nan 8.280 nan 0.000 0.520 67 A N 0.642 123.407 122.820 -0.091 0.000 1.902 67 A HA -0.117 4.197 4.320 -0.010 0.000 0.217 67 A C 2.800 180.315 177.584 -0.114 0.000 1.181 67 A CA 1.666 53.649 52.037 -0.089 0.000 0.623 67 A CB -0.788 18.173 19.000 -0.064 0.000 0.818 67 A HN 0.209 nan 8.150 nan 0.000 0.443 68 V N -0.351 119.500 119.914 -0.104 0.000 2.453 68 V HA -0.153 3.961 4.120 -0.010 0.000 0.247 68 V C 3.022 178.973 176.094 -0.238 0.000 1.048 68 V CA 1.609 63.855 62.300 -0.089 0.000 1.049 68 V CB -1.126 30.736 31.823 0.066 0.000 0.672 68 V HN 0.609 nan 8.190 nan 0.000 0.457 69 A N 0.176 122.716 122.820 -0.468 0.000 1.908 69 A HA -0.275 4.040 4.320 -0.010 0.000 0.218 69 A C 1.973 179.232 177.584 -0.543 0.000 1.181 69 A CA 2.170 53.650 52.037 -0.929 0.000 0.627 69 A CB -0.645 17.519 19.000 -1.394 0.000 0.818 69 A HN 0.531 nan 8.150 nan 0.000 0.445 70 D N -0.340 119.857 120.400 -0.338 0.000 2.117 70 D HA -0.105 4.530 4.640 -0.010 0.000 0.197 70 D C 2.061 178.262 176.300 -0.165 0.000 0.987 70 D CA 1.413 55.286 54.000 -0.211 0.000 0.829 70 D CB -0.521 40.195 40.800 -0.140 0.000 0.961 70 D HN 0.215 nan 8.370 nan 0.000 0.460 71 V N 0.835 120.660 119.914 -0.150 0.000 2.295 71 V HA -0.229 3.885 4.120 -0.010 0.000 0.246 71 V C 2.399 178.428 176.094 -0.108 0.000 1.049 71 V CA 1.064 63.299 62.300 -0.108 0.000 1.024 71 V CB -0.306 31.464 31.823 -0.088 0.000 0.648 71 V HN 0.088 nan 8.190 nan 0.000 0.447 72 I N -0.127 120.362 120.570 -0.134 0.000 2.163 72 I HA -0.224 3.941 4.170 -0.010 0.000 0.243 72 I C 2.610 178.677 176.117 -0.083 0.000 1.085 72 I CA 1.743 62.985 61.300 -0.096 0.000 1.347 72 I CB -0.645 37.324 38.000 -0.052 0.000 1.044 72 I HN 0.202 nan 8.210 nan 0.000 0.408 73 R N 0.335 120.760 120.500 -0.125 0.000 2.105 73 R HA -0.181 4.153 4.340 -0.010 0.000 0.239 73 R C 2.356 178.618 176.300 -0.063 0.000 1.135 73 R CA 1.969 58.015 56.100 -0.089 0.000 0.967 73 R CB -0.182 30.043 30.300 -0.126 0.000 0.861 73 R HN 0.545 nan 8.270 nan 0.000 0.442 74 S N -0.821 114.836 115.700 -0.072 0.000 2.439 74 S HA -0.029 4.436 4.470 -0.010 0.000 0.224 74 S C 1.653 176.226 174.600 -0.045 0.000 1.029 74 S CA 0.266 58.434 58.200 -0.054 0.000 0.946 74 S CB 0.207 63.373 63.200 -0.057 0.000 0.797 74 S HN 0.447 nan 8.310 nan 0.000 0.504 75 Q N 0.492 120.261 119.800 -0.050 0.000 2.352 75 Q HA 0.458 4.792 4.340 -0.010 0.000 0.212 75 Q C 0.406 176.381 176.000 -0.042 0.000 0.888 75 Q CA 0.511 56.287 55.803 -0.044 0.000 0.934 75 Q CB 0.570 29.279 28.738 -0.048 0.000 1.093 75 Q HN 0.637 nan 8.270 nan 0.000 0.523 76 A N 1.461 124.256 122.820 -0.042 0.000 3.297 76 A HA 0.281 4.595 4.320 -0.010 0.000 0.304 76 A C -2.088 175.482 177.584 -0.024 0.000 0.963 76 A CA -1.035 50.980 52.037 -0.038 0.000 0.935 76 A CB 0.368 19.339 19.000 -0.049 0.000 1.093 76 A HN -0.042 nan 8.150 nan 0.000 0.480 77 P HA -0.174 nan 4.420 nan 0.000 0.220 77 P C 0.827 178.129 177.300 0.003 0.000 1.148 77 P CA 1.117 64.213 63.100 -0.006 0.000 0.803 77 P CB 0.332 32.028 31.700 -0.008 0.000 0.782 78 Q N -0.235 119.560 119.800 -0.009 0.000 2.432 78 Q HA 0.041 4.376 4.340 -0.010 0.000 0.205 78 Q C 1.029 177.012 176.000 -0.028 0.000 0.945 78 Q CA 0.271 56.066 55.803 -0.013 0.000 0.924 78 Q CB -0.393 28.334 28.738 -0.019 0.000 1.016 78 Q HN 0.161 nan 8.270 nan 0.000 0.503 79 S N 0.994 116.678 115.700 -0.025 0.000 2.525 79 S HA 0.074 4.538 4.470 -0.010 0.000 0.285 79 S C 0.310 174.884 174.600 -0.044 0.000 1.283 79 S CA -0.263 57.913 58.200 -0.040 0.000 1.072 79 S CB 0.091 63.266 63.200 -0.042 0.000 0.867 79 S HN 0.241 nan 8.310 nan 0.000 0.492 80 L N 5.957 127.107 121.223 -0.122 0.000 2.399 80 L HA 0.293 4.628 4.340 -0.010 0.000 0.257 80 L C 0.125 176.980 176.870 -0.024 0.000 1.236 80 L CA -0.545 54.056 54.840 -0.397 0.000 1.144 80 L CB -1.047 40.603 42.059 -0.683 0.000 1.379 80 L HN 0.706 nan 8.230 nan 0.000 0.414 81 N N 2.437 121.268 118.700 0.218 0.000 2.284 81 N HA 0.779 5.513 4.740 -0.010 0.000 0.289 81 N C -1.286 174.465 175.510 0.403 0.000 1.179 81 N CA -0.818 52.432 53.050 0.334 0.000 0.774 81 N CB 1.795 40.371 38.487 0.148 0.000 1.548 81 N HN 0.143 nan 8.380 nan 0.000 0.473 82 L N 0.764 122.174 121.223 0.312 0.000 2.410 82 L HA 0.563 4.897 4.340 -0.010 0.000 0.270 82 L C -1.286 175.561 176.870 -0.038 0.000 0.983 82 L CA -0.770 54.144 54.840 0.122 0.000 0.822 82 L CB 1.481 43.574 42.059 0.057 0.000 1.285 82 L HN 0.521 nan 8.230 nan 0.000 0.409 83 F N 2.370 122.194 119.950 -0.210 0.000 2.420 83 F HA 0.602 5.124 4.527 -0.010 0.000 0.342 83 F C -0.265 175.395 175.800 -0.233 0.000 1.113 83 F CA -0.255 57.710 58.000 -0.058 0.000 1.059 83 F CB 1.252 40.191 39.000 -0.101 0.000 1.128 83 F HN 0.100 nan 8.300 nan 0.000 0.475 84 F N 0.203 120.431 119.950 0.464 0.000 2.577 84 F HA 0.656 5.176 4.527 -0.011 0.000 0.318 84 F C 0.043 176.082 175.800 0.397 0.000 1.065 84 F CA -0.933 57.302 58.000 0.392 0.000 0.929 84 F CB 2.378 41.581 39.000 0.339 0.000 1.237 84 F HN 0.371 nan 8.300 nan 0.000 0.468 85 T N -0.623 114.245 114.554 0.524 0.000 2.893 85 T HA 0.793 5.137 4.350 -0.010 0.000 0.291 85 T C -1.551 173.312 174.700 0.271 0.000 1.028 85 T CA -0.891 61.429 62.100 0.367 0.000 0.995 85 T CB 1.751 70.839 68.868 0.367 0.000 1.051 85 T HN 0.654 nan 8.240 nan 0.000 0.470 86 V N 1.602 121.596 119.914 0.133 0.000 2.760 86 V HA 0.516 4.630 4.120 -0.010 0.000 0.309 86 V C -1.506 174.586 176.094 -0.004 0.000 1.077 86 V CA -0.758 61.594 62.300 0.086 0.000 0.910 86 V CB 1.905 33.775 31.823 0.079 0.000 1.008 86 V HN 1.127 nan 8.190 nan 0.000 0.424 87 D N 4.038 124.445 120.400 0.012 0.000 2.232 87 D HA 0.233 4.867 4.640 -0.010 0.000 0.242 87 D C 1.094 177.376 176.300 -0.029 0.000 1.093 87 D CA -0.004 53.986 54.000 -0.016 0.000 0.845 87 D CB 2.266 43.076 40.800 0.016 0.000 1.124 87 D HN 0.552 nan 8.370 nan 0.000 0.467 88 V N 2.365 122.251 119.914 -0.047 0.000 2.720 88 V HA -0.129 3.986 4.120 -0.010 0.000 0.256 88 V C 1.301 177.374 176.094 -0.035 0.000 1.082 88 V CA 1.044 63.315 62.300 -0.048 0.000 1.101 88 V CB -0.480 31.316 31.823 -0.046 0.000 0.693 88 V HN 0.413 nan 8.190 nan 0.000 0.479 89 N N 0.657 119.344 118.700 -0.021 0.000 2.467 89 N HA 0.020 4.755 4.740 -0.010 0.000 0.184 89 N C 1.615 177.121 175.510 -0.008 0.000 1.106 89 N CA 1.114 54.157 53.050 -0.012 0.000 0.892 89 N CB 0.242 38.727 38.487 -0.003 0.000 0.969 89 N HN 0.725 nan 8.380 nan 0.000 0.454 90 E N -0.452 119.743 120.200 -0.007 0.000 2.372 90 E HA 0.149 4.493 4.350 -0.010 0.000 0.201 90 E C -0.231 176.364 176.600 -0.009 0.000 0.938 90 E CA 0.275 56.677 56.400 0.003 0.000 0.944 90 E CB 1.093 30.807 29.700 0.023 0.000 0.937 90 E HN -0.066 nan 8.360 nan 0.000 0.495 91 V N 3.428 123.319 119.914 -0.039 0.000 2.313 91 V HA 0.117 4.231 4.120 -0.010 0.000 0.262 91 V C -1.934 174.085 176.094 -0.126 0.000 1.011 91 V CA -0.973 61.278 62.300 -0.082 0.000 0.858 91 V CB 1.071 32.825 31.823 -0.115 0.000 1.104 91 V HN 0.037 nan 8.190 nan 0.000 0.456 92 P HA -0.185 nan 4.420 nan 0.000 0.218 92 P C 1.445 178.687 177.300 -0.097 0.000 1.149 92 P CA 1.088 64.145 63.100 -0.073 0.000 0.817 92 P CB 0.671 32.348 31.700 -0.037 0.000 0.785 93 Q N 0.142 119.874 119.800 -0.112 0.000 2.119 93 Q HA -0.109 4.225 4.340 -0.010 0.000 0.201 93 Q C 2.222 178.088 176.000 -0.224 0.000 0.972 93 Q CA 1.103 56.853 55.803 -0.088 0.000 0.847 93 Q CB -1.301 27.460 28.738 0.040 0.000 0.903 93 Q HN 0.214 nan 8.270 nan 0.000 0.433 94 L N -0.943 119.948 121.223 -0.554 0.000 2.056 94 L HA -0.120 4.215 4.340 -0.010 0.000 0.207 94 L C 1.914 178.648 176.870 -0.227 0.000 1.078 94 L CA 0.956 55.426 54.840 -0.617 0.000 0.749 94 L CB -0.245 41.357 42.059 -0.761 0.000 0.901 94 L HN 0.094 nan 8.230 nan 0.000 0.433 95 V N 0.259 120.068 119.914 -0.175 0.000 2.287 95 V HA -0.334 3.780 4.120 -0.010 0.000 0.248 95 V C 2.573 178.624 176.094 -0.070 0.000 1.053 95 V CA 2.258 64.497 62.300 -0.102 0.000 1.027 95 V CB -0.625 31.151 31.823 -0.079 0.000 0.646 95 V HN 0.454 nan 8.190 nan 0.000 0.447 96 K N -0.237 120.127 120.400 -0.060 0.000 2.002 96 K HA -0.188 4.127 4.320 -0.010 0.000 0.209 96 K C 1.990 178.583 176.600 -0.012 0.000 1.048 96 K CA 1.852 58.122 56.287 -0.028 0.000 0.930 96 K CB -0.382 32.109 32.500 -0.016 0.000 0.714 96 K HN 0.409 nan 8.250 nan 0.000 0.438 97 D N 0.774 121.176 120.400 0.004 0.000 2.123 97 D HA -0.145 4.489 4.640 -0.010 0.000 0.196 97 D C 1.588 177.907 176.300 0.032 0.000 0.992 97 D CA 1.136 55.164 54.000 0.047 0.000 0.833 97 D CB -0.017 40.868 40.800 0.141 0.000 0.954 97 D HN 0.159 nan 8.370 nan 0.000 0.455 98 L N 0.106 121.329 121.223 0.000 0.000 2.592 98 L HA 0.072 4.406 4.340 -0.010 0.000 0.227 98 L C 0.099 176.938 176.870 -0.051 0.000 1.127 98 L CA -0.065 54.757 54.840 -0.029 0.000 0.884 98 L CB -0.007 42.007 42.059 -0.075 0.000 1.065 98 L HN -0.109 nan 8.230 nan 0.000 0.457 99 K N 0.602 120.981 120.400 -0.035 0.000 3.096 99 K HA -0.169 4.145 4.320 -0.010 0.000 0.266 99 K C -0.223 176.346 176.600 -0.052 0.000 1.043 99 K CA 0.666 56.934 56.287 -0.032 0.000 0.758 99 K CB -2.409 30.082 32.500 -0.015 0.000 1.260 99 K HN 0.354 nan 8.250 nan 0.000 0.481 100 L N 0.648 121.830 121.223 -0.069 0.000 2.416 100 L HA 0.015 4.350 4.340 -0.010 0.000 0.272 100 L C 1.733 178.588 176.870 -0.026 0.000 1.161 100 L CA 0.417 55.212 54.840 -0.074 0.000 0.845 100 L CB 0.359 42.371 42.059 -0.079 0.000 1.119 100 L HN 0.241 nan 8.230 nan 0.000 0.464 101 Q N 1.613 121.417 119.800 0.006 0.000 2.179 101 Q HA 0.154 4.488 4.340 -0.010 0.000 0.244 101 Q C -0.782 175.243 176.000 0.042 0.000 0.808 101 Q CA -0.129 55.686 55.803 0.020 0.000 0.955 101 Q CB 0.944 29.693 28.738 0.018 0.000 1.141 101 Q HN 0.868 nan 8.270 nan 0.000 0.485 102 N N -0.995 117.763 118.700 0.097 0.000 3.116 102 N HA 0.499 5.233 4.740 -0.010 0.000 0.244 102 N C -1.124 174.444 175.510 0.096 0.000 1.485 102 N CA -0.770 52.326 53.050 0.076 0.000 0.884 102 N CB 1.357 39.870 38.487 0.043 0.000 1.415 102 N HN -0.115 nan 8.380 nan 0.000 0.524 103 V N -4.333 115.550 119.914 -0.053 0.000 3.114 103 V HA 0.864 4.979 4.120 -0.010 0.000 0.308 103 V C -2.736 173.226 176.094 -0.219 0.000 1.168 103 V CA -1.486 60.729 62.300 -0.141 0.000 1.015 103 V CB 1.731 33.500 31.823 -0.089 0.000 1.050 103 V HN 0.893 nan 8.190 nan 0.000 0.433 104 P HA 0.604 nan 4.420 nan 0.000 0.283 104 P C -1.412 175.587 177.300 -0.502 0.000 1.278 104 P CA -0.206 62.717 63.100 -0.295 0.000 0.834 104 P CB 1.188 32.800 31.700 -0.146 0.000 1.150 105 H N -0.173 118.807 119.070 -0.149 0.000 2.851 105 H HA 0.384 4.935 4.556 -0.009 0.000 0.372 105 H C -1.068 174.248 175.328 -0.019 0.000 1.158 105 H CA -0.685 55.306 56.048 -0.095 0.000 1.159 105 H CB 2.356 32.054 29.762 -0.107 0.000 1.757 105 H HN 0.256 nan 8.280 nan 0.000 0.546 106 L N 4.010 125.310 121.223 0.129 0.000 2.343 106 L HA 0.368 4.702 4.340 -0.010 0.000 0.278 106 L C -0.722 176.265 176.870 0.195 0.000 0.996 106 L CA -0.788 54.157 54.840 0.175 0.000 0.831 106 L CB 0.890 43.015 42.059 0.111 0.000 1.232 106 L HN 0.483 nan 8.230 nan 0.000 0.413 107 V N 3.396 123.377 119.914 0.112 0.000 2.864 107 V HA 0.814 4.929 4.120 -0.010 0.000 0.314 107 V C -0.766 175.363 176.094 0.058 0.000 1.073 107 V CA -0.691 61.638 62.300 0.047 0.000 0.956 107 V CB 2.165 33.745 31.823 -0.403 0.000 1.023 107 V HN 0.388 nan 8.190 nan 0.000 0.435 108 V N 3.707 123.716 119.914 0.160 0.000 2.443 108 V HA 0.464 4.578 4.120 -0.010 0.000 0.293 108 V C -1.218 174.997 176.094 0.202 0.000 1.021 108 V CA -0.403 62.034 62.300 0.229 0.000 0.848 108 V CB 1.335 33.372 31.823 0.356 0.000 0.998 108 V HN 0.861 nan 8.190 nan 0.000 0.424 109 Y N 6.795 127.304 120.300 0.347 0.000 2.350 109 Y HA 0.446 4.992 4.550 -0.006 0.000 0.340 109 Y C -1.865 174.256 175.900 0.367 0.000 1.006 109 Y CA -2.626 55.698 58.100 0.373 0.000 1.166 109 Y CB 1.129 39.842 38.460 0.421 0.000 1.168 109 Y HN 0.426 nan 8.280 nan 0.000 0.502 110 P HA 0.111 nan 4.420 nan 0.000 0.274 110 P C -2.655 174.586 177.300 -0.099 0.000 1.246 110 P CA -1.731 61.334 63.100 -0.058 0.000 0.795 110 P CB 0.341 32.077 31.700 0.059 0.000 1.006 111 P HA 0.091 nan 4.420 nan 0.000 0.269 111 P C -0.198 177.029 177.300 -0.121 0.000 1.209 111 P CA 0.046 62.965 63.100 -0.301 0.000 0.776 111 P CB 0.093 31.592 31.700 -0.335 0.000 0.876 112 A N 2.748 125.520 122.820 -0.080 0.000 2.466 112 A HA 0.115 4.429 4.320 -0.010 0.000 0.238 112 A C 0.566 178.148 177.584 -0.003 0.000 1.074 112 A CA -0.269 51.813 52.037 0.075 0.000 0.774 112 A CB -0.334 18.762 19.000 0.160 0.000 1.015 112 A HN 0.509 nan 8.150 nan 0.000 0.498 113 E N 1.313 121.527 120.200 0.023 0.000 2.437 113 E HA 0.028 4.372 4.350 -0.010 0.000 0.263 113 E C 1.288 177.890 176.600 0.003 0.000 1.030 113 E CA 0.480 56.885 56.400 0.007 0.000 0.934 113 E CB 0.297 30.008 29.700 0.018 0.000 0.943 113 E HN 0.621 nan 8.360 nan 0.000 0.444 114 S N 2.167 117.865 115.700 -0.004 0.000 2.374 114 S HA -0.199 4.265 4.470 -0.010 0.000 0.227 114 S C 1.356 175.959 174.600 0.005 0.000 1.037 114 S CA 1.530 59.728 58.200 -0.004 0.000 1.024 114 S CB -0.207 62.991 63.200 -0.004 0.000 0.861 114 S HN 0.581 nan 8.310 nan 0.000 0.456 115 N N 1.024 119.729 118.700 0.009 0.000 2.515 115 N HA -0.054 4.681 4.740 -0.010 0.000 0.185 115 N C 0.565 176.085 175.510 0.017 0.000 1.109 115 N CA 0.554 53.611 53.050 0.011 0.000 0.903 115 N CB -0.051 38.442 38.487 0.010 0.000 0.969 115 N HN 0.379 nan 8.380 nan 0.000 0.450 116 K N -0.057 120.358 120.400 0.026 0.000 2.506 116 K HA 0.149 4.464 4.320 -0.010 0.000 0.204 116 K C 1.088 177.723 176.600 0.058 0.000 1.045 116 K CA -0.189 56.122 56.287 0.040 0.000 1.074 116 K CB 0.628 33.157 32.500 0.048 0.000 0.842 116 K HN 0.035 nan 8.250 nan 0.000 0.514 117 Q N 1.036 120.860 119.800 0.040 0.000 2.096 117 Q HA -0.175 4.159 4.340 -0.010 0.000 0.204 117 Q C 1.919 177.956 176.000 0.062 0.000 0.982 117 Q CA 2.346 58.172 55.803 0.039 0.000 0.850 117 Q CB 0.094 28.834 28.738 0.003 0.000 0.901 117 Q HN 0.325 nan 8.270 nan 0.000 0.422 118 S N -0.380 115.344 115.700 0.040 0.000 2.474 118 S HA -0.166 4.298 4.470 -0.010 0.000 0.235 118 S C 1.418 176.041 174.600 0.038 0.000 0.997 118 S CA 1.029 59.247 58.200 0.029 0.000 0.949 118 S CB -0.178 63.029 63.200 0.011 0.000 0.766 118 S HN 0.557 nan 8.310 nan 0.000 0.517 119 Q N -0.385 119.450 119.800 0.058 0.000 2.319 119 Q HA 0.335 4.670 4.340 -0.010 0.000 0.202 119 Q C 0.031 176.065 176.000 0.057 0.000 0.896 119 Q CA -0.492 55.336 55.803 0.041 0.000 0.942 119 Q CB -0.337 28.419 28.738 0.029 0.000 1.083 119 Q HN 0.562 nan 8.270 nan 0.000 0.510 120 F N 2.819 122.749 119.950 -0.034 0.000 2.543 120 F HA 0.149 4.669 4.527 -0.012 0.000 0.375 120 F C -0.158 175.589 175.800 -0.088 0.000 1.075 120 F CA 0.356 58.334 58.000 -0.037 0.000 1.225 120 F CB 0.511 39.493 39.000 -0.031 0.000 1.099 120 F HN -0.049 nan 8.300 nan 0.000 0.561 121 E N 4.797 124.554 120.200 -0.739 0.000 2.352 121 E HA 0.018 4.363 4.350 -0.010 0.000 0.280 121 E C -0.470 175.708 176.600 -0.703 0.000 0.930 121 E CA -0.754 55.289 56.400 -0.594 0.000 0.765 121 E CB 0.794 30.320 29.700 -0.291 0.000 1.219 121 E HN 0.683 nan 8.360 nan 0.000 0.434 122 W N 2.714 123.544 121.300 -0.783 0.000 2.325 122 W HA -0.182 4.477 4.660 -0.003 0.000 0.299 122 W C 1.922 178.236 176.519 -0.341 0.000 1.215 122 W CA 1.502 58.337 57.345 -0.850 0.000 1.244 122 W CB -0.385 28.739 29.460 -0.561 0.000 1.140 122 W HN 0.588 nan 8.180 nan 0.000 0.523 123 K N -0.211 120.197 120.400 0.014 0.000 2.365 123 K HA -0.029 4.285 4.320 -0.010 0.000 0.199 123 K C 1.252 177.879 176.600 0.046 0.000 1.045 123 K CA 1.819 58.141 56.287 0.059 0.000 0.962 123 K CB -0.521 32.014 32.500 0.058 0.000 0.759 123 K HN 0.169 nan 8.250 nan 0.000 0.469 124 T N -3.057 111.488 114.554 -0.016 0.000 2.986 124 T HA 0.083 4.428 4.350 -0.010 0.000 0.264 124 T C 0.618 175.332 174.700 0.023 0.000 0.964 124 T CA -0.338 61.766 62.100 0.006 0.000 0.895 124 T CB 0.377 69.224 68.868 -0.034 0.000 1.163 124 T HN 0.128 nan 8.240 nan 0.000 0.517 125 S N 2.951 118.642 115.700 -0.016 0.000 2.576 125 S HA 0.452 4.917 4.470 -0.010 0.000 0.276 125 S C -2.595 172.176 174.600 0.286 0.000 1.339 125 S CA -1.003 57.225 58.200 0.047 0.000 1.039 125 S CB 0.192 63.280 63.200 -0.187 0.000 0.902 125 S HN 0.132 nan 8.310 nan 0.000 0.516 126 P HA 0.341 nan 4.420 nan 0.000 0.271 126 P C -0.951 176.427 177.300 0.132 0.000 1.218 126 P CA -0.147 62.978 63.100 0.042 0.000 0.780 126 P CB 0.152 31.811 31.700 -0.069 0.000 0.901 127 F N -0.706 119.151 119.950 -0.156 0.000 2.631 127 F HA 0.587 5.108 4.527 -0.010 0.000 0.308 127 F C -1.389 174.267 175.800 -0.240 0.000 1.097 127 F CA -1.554 56.282 58.000 -0.274 0.000 0.952 127 F CB 0.656 39.320 39.000 -0.561 0.000 1.307 127 F HN 0.151 nan 8.300 nan 0.000 0.450 128 Y N 1.276 121.678 120.300 0.170 0.000 2.299 128 Y HA 0.468 5.012 4.550 -0.010 0.000 0.326 128 Y C 0.149 176.297 175.900 0.413 0.000 1.164 128 Y CA -0.346 57.893 58.100 0.232 0.000 1.234 128 Y CB 1.179 39.811 38.460 0.286 0.000 1.219 128 Y HN 0.724 nan 8.280 nan 0.000 0.497 129 Q N 2.312 122.409 119.800 0.494 0.000 2.333 129 Q HA 0.306 4.640 4.340 -0.010 0.000 0.267 129 Q C -1.984 174.148 176.000 0.220 0.000 1.012 129 Q CA -1.016 55.025 55.803 0.397 0.000 0.824 129 Q CB 1.192 30.128 28.738 0.331 0.000 1.290 129 Q HN 0.741 nan 8.270 nan 0.000 0.449 130 Y N 2.760 122.990 120.300 -0.117 0.000 2.454 130 Y HA 0.338 4.883 4.550 -0.010 0.000 0.345 130 Y C -0.692 175.033 175.900 -0.292 0.000 0.970 130 Y CA -0.310 57.495 58.100 -0.491 0.000 1.204 130 Y CB 1.027 39.044 38.460 -0.737 0.000 1.122 130 Y HN 0.596 nan 8.280 nan 0.000 0.514 131 S N 6.835 122.229 115.700 -0.510 0.000 2.525 131 S HA 0.259 4.724 4.470 -0.010 0.000 0.285 131 S C -0.368 173.915 174.600 -0.528 0.000 1.283 131 S CA -0.217 57.746 58.200 -0.395 0.000 1.072 131 S CB -0.079 62.945 63.200 -0.293 0.000 0.867 131 S HN 0.599 nan 8.310 nan 0.000 0.492 132 L N 4.853 125.843 121.223 -0.388 0.000 2.296 132 L HA 0.696 5.030 4.340 -0.010 0.000 0.286 132 L C -0.147 176.569 176.870 -0.257 0.000 1.023 132 L CA -0.701 53.906 54.840 -0.388 0.000 0.812 132 L CB 1.196 42.992 42.059 -0.438 0.000 1.223 132 L HN 0.447 nan 8.230 nan 0.000 0.421 133 V N 0.748 120.542 119.914 -0.200 0.000 3.159 133 V HA 0.510 4.625 4.120 -0.010 0.000 0.308 133 V C -2.512 173.539 176.094 -0.072 0.000 1.190 133 V CA -1.692 60.533 62.300 -0.125 0.000 1.037 133 V CB 1.834 33.588 31.823 -0.115 0.000 1.060 133 V HN 0.335 nan 8.190 nan 0.000 0.437 134 P HA -0.108 nan 4.420 nan 0.000 0.217 134 P C 1.252 178.552 177.300 -0.000 0.000 1.148 134 P CA 1.746 64.841 63.100 -0.009 0.000 0.828 134 P CB 0.224 31.919 31.700 -0.008 0.000 0.783 135 E N -0.544 119.645 120.200 -0.018 0.000 2.204 135 E HA -0.162 4.183 4.350 -0.010 0.000 0.195 135 E C 1.196 177.801 176.600 0.007 0.000 0.990 135 E CA 1.323 57.717 56.400 -0.011 0.000 0.821 135 E CB -0.586 29.098 29.700 -0.026 0.000 0.750 135 E HN 0.437 nan 8.360 nan 0.000 0.477 136 N N -0.957 117.746 118.700 0.005 0.000 2.200 136 N HA 0.198 4.933 4.740 -0.010 0.000 0.224 136 N C 0.991 176.584 175.510 0.139 0.000 1.179 136 N CA 0.537 53.623 53.050 0.059 0.000 0.877 136 N CB 0.122 38.622 38.487 0.022 0.000 1.072 136 N HN 0.058 nan 8.380 nan 0.000 0.519 137 A N 0.958 123.847 122.820 0.115 0.000 1.978 137 A HA -0.117 4.197 4.320 -0.010 0.000 0.220 137 A C 1.486 179.209 177.584 0.231 0.000 1.170 137 A CA 1.293 53.452 52.037 0.203 0.000 0.636 137 A CB -0.279 18.801 19.000 0.134 0.000 0.810 137 A HN 0.468 nan 8.150 nan 0.000 0.448 138 E N -0.799 119.489 120.200 0.146 0.000 2.624 138 E HA 0.052 4.397 4.350 -0.010 0.000 0.210 138 E C -0.461 176.202 176.600 0.105 0.000 0.997 138 E CA -0.359 56.100 56.400 0.097 0.000 0.999 138 E CB 0.128 29.868 29.700 0.067 0.000 1.040 138 E HN 0.363 nan 8.360 nan 0.000 0.469 139 N N 2.014 120.809 118.700 0.158 0.000 2.719 139 N HA -0.007 4.727 4.740 -0.010 0.000 0.243 139 N C 0.916 176.548 175.510 0.204 0.000 1.104 139 N CA 0.192 53.341 53.050 0.164 0.000 0.981 139 N CB 0.769 39.360 38.487 0.174 0.000 1.290 139 N HN 0.060 nan 8.380 nan 0.000 0.513 140 T N 0.398 115.037 114.554 0.143 0.000 2.904 140 T HA -0.140 4.204 4.350 -0.010 0.000 0.267 140 T C 1.844 176.631 174.700 0.145 0.000 1.059 140 T CA 0.407 62.593 62.100 0.144 0.000 1.137 140 T CB -0.069 68.842 68.868 0.072 0.000 0.879 140 T HN 0.281 nan 8.240 nan 0.000 0.467 141 L N 1.233 122.530 121.223 0.124 0.000 1.994 141 L HA -0.009 4.325 4.340 -0.010 0.000 0.208 141 L C 2.795 179.745 176.870 0.133 0.000 1.071 141 L CA 1.998 56.901 54.840 0.105 0.000 0.745 141 L CB -0.975 41.142 42.059 0.096 0.000 0.892 141 L HN 0.347 nan 8.230 nan 0.000 0.431 142 Q N -1.799 118.115 119.800 0.190 0.000 2.079 142 Q HA -0.249 4.085 4.340 -0.010 0.000 0.200 142 Q C 2.227 178.418 176.000 0.319 0.000 0.974 142 Q CA 1.885 57.840 55.803 0.254 0.000 0.840 142 Q CB -0.315 28.598 28.738 0.291 0.000 0.898 142 Q HN 0.518 nan 8.270 nan 0.000 0.430 143 F N 0.326 120.345 119.950 0.114 0.000 2.146 143 F HA 0.036 4.557 4.527 -0.010 0.000 0.298 143 F C 1.896 177.701 175.800 0.009 0.000 1.096 143 F CA 1.692 59.613 58.000 -0.131 0.000 1.275 143 F CB -0.788 38.138 39.000 -0.123 0.000 1.008 143 F HN 0.118 nan 8.300 nan 0.000 0.480 144 G N -0.123 108.636 108.800 -0.069 0.000 2.440 144 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.218 144 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.218 144 G C 1.417 176.243 174.900 -0.122 0.000 1.154 144 G CA 1.083 46.090 45.100 -0.155 0.000 0.767 144 G HN 0.315 nan 8.290 nan 0.000 0.552 145 D N -0.078 120.315 120.400 -0.012 0.000 2.117 145 D HA -0.107 4.527 4.640 -0.010 0.000 0.197 145 D C 1.952 178.254 176.300 0.003 0.000 0.987 145 D CA 0.545 54.551 54.000 0.009 0.000 0.829 145 D CB -0.397 40.447 40.800 0.074 0.000 0.961 145 D HN 0.304 nan 8.370 nan 0.000 0.460 146 F N 1.377 121.261 119.950 -0.110 0.000 2.069 146 F HA -0.156 4.365 4.527 -0.010 0.000 0.298 146 F C 2.104 177.751 175.800 -0.255 0.000 1.113 146 F CA 1.323 59.255 58.000 -0.114 0.000 1.214 146 F CB -0.374 38.619 39.000 -0.012 0.000 0.978 146 F HN -0.109 nan 8.300 nan 0.000 0.474 147 L N -0.095 120.875 121.223 -0.423 0.000 2.093 147 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 147 L C 2.800 179.415 176.870 -0.425 0.000 1.085 147 L CA 1.007 55.525 54.840 -0.536 0.000 0.755 147 L CB -1.240 40.535 42.059 -0.473 0.000 0.904 147 L HN 0.295 nan 8.230 nan 0.000 0.435 148 A N 0.339 122.981 122.820 -0.297 0.000 1.933 148 A HA -0.218 4.096 4.320 -0.010 0.000 0.218 148 A C 2.327 179.763 177.584 -0.245 0.000 1.175 148 A CA 1.641 53.541 52.037 -0.228 0.000 0.628 148 A CB -0.293 18.619 19.000 -0.147 0.000 0.814 148 A HN 0.318 nan 8.150 nan 0.000 0.444 149 K N -0.524 119.720 120.400 -0.260 0.000 2.057 149 K HA -0.012 4.302 4.320 -0.010 0.000 0.206 149 K C 1.776 178.174 176.600 -0.337 0.000 1.050 149 K CA 1.509 57.648 56.287 -0.246 0.000 0.935 149 K CB -0.322 32.054 32.500 -0.207 0.000 0.715 149 K HN 0.526 nan 8.250 nan 0.000 0.439 150 I N 0.955 121.210 120.570 -0.525 0.000 2.252 150 I HA -0.239 3.925 4.170 -0.010 0.000 0.245 150 I C 1.861 177.629 176.117 -0.582 0.000 1.102 150 I CA 1.176 62.115 61.300 -0.602 0.000 1.385 150 I CB -0.073 37.419 38.000 -0.848 0.000 1.064 150 I HN 0.094 nan 8.210 nan 0.000 0.414 151 L N 0.187 121.046 121.223 -0.608 0.000 2.558 151 L HA 0.057 4.391 4.340 -0.010 0.000 0.225 151 L C 0.476 177.148 176.870 -0.330 0.000 1.128 151 L CA 0.037 54.499 54.840 -0.629 0.000 0.868 151 L CB -0.504 41.246 42.059 -0.516 0.000 1.006 151 L HN 0.370 nan 8.230 nan 0.000 0.454 152 N N 1.405 119.957 118.700 -0.246 0.000 2.727 152 N HA -0.205 4.530 4.740 -0.010 0.000 0.251 152 N C -0.583 174.854 175.510 -0.122 0.000 1.040 152 N CA 0.705 53.668 53.050 -0.144 0.000 0.712 152 N CB -1.038 37.397 38.487 -0.087 0.000 0.912 152 N HN 0.585 nan 8.380 nan 0.000 0.545 153 I N -4.057 116.431 120.570 -0.136 0.000 3.145 153 I HA 0.683 4.847 4.170 -0.010 0.000 0.313 153 I C -0.144 175.919 176.117 -0.091 0.000 1.122 153 I CA -1.110 60.126 61.300 -0.106 0.000 0.987 153 I CB 2.206 40.138 38.000 -0.113 0.000 1.236 153 I HN 0.032 nan 8.210 nan 0.000 0.453 154 S N 3.610 119.268 115.700 -0.070 0.000 2.669 154 S HA 0.713 5.177 4.470 -0.010 0.000 0.315 154 S C -0.675 173.893 174.600 -0.053 0.000 1.106 154 S CA -0.636 57.530 58.200 -0.056 0.000 1.107 154 S CB 0.271 63.445 63.200 -0.042 0.000 0.990 154 S HN 0.614 nan 8.310 nan 0.000 0.471 155 I N 1.533 122.070 120.570 -0.055 0.000 2.846 155 I HA 0.738 4.903 4.170 -0.010 0.000 0.307 155 I C -0.804 175.290 176.117 -0.037 0.000 1.053 155 I CA -0.772 60.497 61.300 -0.051 0.000 1.050 155 I CB 2.517 40.477 38.000 -0.066 0.000 1.239 155 I HN 0.302 nan 8.210 nan 0.000 0.439 156 T N 3.589 118.123 114.554 -0.033 0.000 2.892 156 T HA 0.440 4.784 4.350 -0.010 0.000 0.311 156 T C -0.350 174.337 174.700 -0.022 0.000 1.033 156 T CA -0.386 61.701 62.100 -0.021 0.000 0.991 156 T CB 1.255 70.112 68.868 -0.018 0.000 0.981 156 T HN 0.403 nan 8.240 nan 0.000 0.457 157 V N 5.938 125.845 119.914 -0.013 0.000 2.432 157 V HA 0.295 4.409 4.120 -0.010 0.000 0.275 157 V C -2.018 174.077 176.094 0.000 0.000 1.043 157 V CA -2.128 60.166 62.300 -0.011 0.000 0.925 157 V CB 0.671 32.494 31.823 -0.000 0.000 0.985 157 V HN 0.645 nan 8.190 nan 0.000 0.466 158 P HA 0.094 nan 4.420 nan 0.000 0.262 158 P C -0.535 176.774 177.300 0.015 0.000 1.182 158 P CA 0.239 63.338 63.100 -0.002 0.000 0.761 158 P CB 0.319 32.012 31.700 -0.011 0.000 0.795 159 Q N 1.464 121.279 119.800 0.024 0.000 2.345 159 Q HA 0.471 4.806 4.340 -0.010 0.000 0.268 159 Q C 0.957 176.990 176.000 0.054 0.000 1.054 159 Q CA -0.718 55.118 55.803 0.054 0.000 0.835 159 Q CB 2.069 30.858 28.738 0.086 0.000 1.339 159 Q HN 0.391 nan 8.270 nan 0.000 0.447 160 A N 2.145 125.015 122.820 0.083 0.000 1.898 160 A HA -0.069 4.245 4.320 -0.010 0.000 0.216 160 A C 0.505 178.164 177.584 0.125 0.000 1.181 160 A CA 0.992 53.082 52.037 0.088 0.000 0.620 160 A CB -0.070 18.989 19.000 0.098 0.000 0.819 160 A HN 0.544 nan 8.150 nan 0.000 0.442 161 F N 1.568 121.525 119.950 0.011 0.000 2.405 161 F HA 0.458 4.979 4.527 -0.010 0.000 0.355 161 F C -0.221 175.585 175.800 0.009 0.000 1.121 161 F CA -1.063 56.943 58.000 0.011 0.000 1.112 161 F CB 0.598 39.606 39.000 0.015 0.000 1.126 161 F HN 0.124 nan 8.300 nan 0.000 0.481 162 N N 0.000 118.353 118.700 -0.578 0.000 1.763 162 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 162 N CA 0.000 52.800 53.050 -0.417 0.000 0.885 162 N CB 0.000 38.367 38.487 -0.200 0.000 1.341 162 N HN 0.000 nan 8.380 nan 0.000 0.667