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 2gd9_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTNNLKQRR IILDLAVTLD GFIEGKNGEV DWCIXDPDXG FTDFLNQIDT DATA SEQUENCE ILYGRKSFDL WGQYIXXXXX XXXEKELWKL VHSKKKYVFS RXXXXXXXXX DATA SEQUENCE IFINDNILEE VNKLKKNPGK DIWLYGGASL ITTFINLGLV DEFRLSIHPV DATA SEQUENCE VLGEGKPLFI DVKQRINLKX VNTRTFSSGV VQIVYHWN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 N N 0.343 119.044 118.700 0.001 0.000 2.504 3 N HA 0.477 5.217 4.740 0.000 0.000 0.268 3 N C -2.351 173.159 175.510 0.001 0.000 1.184 3 N CA -0.239 52.812 53.050 0.001 0.000 0.875 3 N CB 2.513 41.001 38.487 0.001 0.000 1.630 3 N HN 0.261 nan 8.380 nan 0.000 0.486 4 N N 1.628 120.328 118.700 0.001 0.000 2.258 4 N HA 0.597 5.337 4.740 0.000 0.000 0.299 4 N C -1.726 173.784 175.510 0.000 0.000 1.047 4 N CA -0.530 52.521 53.050 0.001 0.000 0.814 4 N CB 1.799 40.286 38.487 0.000 0.000 1.413 4 N HN 0.494 nan 8.380 nan 0.000 0.478 5 L N 2.218 123.441 121.223 0.000 0.000 2.406 5 L HA 0.519 4.860 4.340 0.000 0.000 0.270 5 L C -0.930 175.939 176.870 -0.001 0.000 0.982 5 L CA -0.663 54.176 54.840 -0.001 0.000 0.843 5 L CB 1.013 43.072 42.059 -0.001 0.000 1.225 5 L HN 0.489 nan 8.230 nan 0.000 0.412 6 K N 3.740 124.138 120.400 -0.003 0.000 2.284 6 K HA 0.222 4.542 4.320 0.000 0.000 0.287 6 K C -0.365 176.231 176.600 -0.007 0.000 1.081 6 K CA -0.488 55.797 56.287 -0.004 0.000 0.910 6 K CB 0.863 33.359 32.500 -0.006 0.000 1.088 6 K HN 0.669 nan 8.250 nan 0.000 0.478 7 Q N 3.739 123.534 119.800 -0.008 0.000 2.289 7 Q HA 0.009 4.349 4.340 0.000 0.000 0.273 7 Q C -0.806 175.184 176.000 -0.016 0.000 1.029 7 Q CA 0.395 56.191 55.803 -0.012 0.000 0.896 7 Q CB 0.564 29.294 28.738 -0.014 0.000 1.182 7 Q HN 0.417 nan 8.270 nan 0.000 0.385 8 R N 3.546 124.038 120.500 -0.014 0.000 2.491 8 R HA 0.251 4.591 4.340 0.000 0.000 0.283 8 R C -0.231 176.059 176.300 -0.017 0.000 1.072 8 R CA 0.010 56.102 56.100 -0.015 0.000 1.048 8 R CB 0.661 30.955 30.300 -0.009 0.000 0.983 8 R HN 0.516 nan 8.270 nan 0.000 0.450 9 R N 2.936 123.426 120.500 -0.017 0.000 2.460 9 R HA 0.376 4.717 4.340 0.000 0.000 0.303 9 R C -0.190 176.115 176.300 0.009 0.000 0.968 9 R CA -0.750 55.340 56.100 -0.016 0.000 0.889 9 R CB 1.483 31.762 30.300 -0.034 0.000 1.123 9 R HN 0.457 nan 8.270 nan 0.000 0.455 10 I N 4.548 125.128 120.570 0.017 0.000 2.342 10 I HA 0.304 4.474 4.170 0.000 0.000 0.291 10 I C -0.001 176.133 176.117 0.027 0.000 1.010 10 I CA -0.267 61.057 61.300 0.040 0.000 1.308 10 I CB 0.862 38.904 38.000 0.070 0.000 1.400 10 I HN 0.368 nan 8.210 nan 0.000 0.488 11 I N 7.078 127.701 120.570 0.089 0.000 2.498 11 I HA 0.364 4.534 4.170 0.000 0.000 0.290 11 I C -0.566 175.639 176.117 0.147 0.000 1.032 11 I CA -0.583 60.780 61.300 0.104 0.000 1.073 11 I CB 2.040 40.193 38.000 0.254 0.000 1.251 11 I HN 0.338 nan 8.210 nan 0.000 0.426 12 L N 5.348 126.558 121.223 -0.022 0.000 2.292 12 L HA 0.422 4.763 4.340 0.000 0.000 0.284 12 L C -0.530 176.327 176.870 -0.021 0.000 1.065 12 L CA -0.046 54.806 54.840 0.019 0.000 0.806 12 L CB 0.932 42.933 42.059 -0.097 0.000 1.175 12 L HN 0.563 nan 8.230 nan 0.000 0.431 13 D N 4.858 125.275 120.400 0.029 0.000 2.358 13 D HA 0.495 5.135 4.640 0.000 0.000 0.253 13 D C -1.478 174.815 176.300 -0.012 0.000 1.288 13 D CA -0.283 53.592 54.000 -0.208 0.000 0.950 13 D CB 1.192 41.459 40.800 -0.888 0.000 1.197 13 D HN 0.217 nan 8.370 nan 0.000 0.550 14 L N -0.041 121.161 121.223 -0.034 0.000 2.568 14 L HA 0.883 5.223 4.340 0.000 0.000 0.257 14 L C -0.704 176.158 176.870 -0.013 0.000 1.024 14 L CA -1.555 53.252 54.840 -0.054 0.000 0.854 14 L CB 0.576 42.593 42.059 -0.071 0.000 1.460 14 L HN 0.134 nan 8.230 nan 0.000 0.409 15 A N 0.641 123.438 122.820 -0.039 0.000 2.409 15 A HA 0.691 5.011 4.320 0.000 0.000 0.267 15 A C -0.295 177.401 177.584 0.186 0.000 1.127 15 A CA -0.285 51.783 52.037 0.052 0.000 0.795 15 A CB 0.554 19.431 19.000 -0.205 0.000 1.061 15 A HN 1.129 nan 8.150 nan 0.000 0.502 16 V N 3.152 123.201 119.914 0.225 0.000 2.876 16 V HA 0.695 4.815 4.120 0.000 0.000 0.312 16 V C 0.540 176.654 176.094 0.034 0.000 1.085 16 V CA 0.172 62.554 62.300 0.137 0.000 0.945 16 V CB 2.429 34.283 31.823 0.052 0.000 1.017 16 V HN 1.255 nan 8.190 nan 0.000 0.428 17 T N 3.156 117.573 114.554 -0.229 0.000 2.754 17 T HA 0.242 4.592 4.350 0.000 0.000 0.286 17 T C 1.017 175.645 174.700 -0.120 0.000 0.997 17 T CA 0.133 62.059 62.100 -0.292 0.000 0.982 17 T CB 0.903 69.469 68.868 -0.503 0.000 1.027 17 T HN 0.636 nan 8.240 nan 0.000 0.529 18 L N 0.996 122.171 121.223 -0.079 0.000 2.083 18 L HA 0.009 4.349 4.340 0.000 0.000 0.209 18 L C 1.789 178.597 176.870 -0.103 0.000 1.083 18 L CA 2.027 56.836 54.840 -0.051 0.000 0.752 18 L CB -1.012 41.032 42.059 -0.025 0.000 0.899 18 L HN 0.903 nan 8.230 nan 0.000 0.433 19 D N -1.490 118.821 120.400 -0.149 0.000 2.325 19 D HA 0.165 4.805 4.640 0.000 0.000 0.234 19 D C 1.428 177.388 176.300 -0.567 0.000 1.122 19 D CA 0.610 54.461 54.000 -0.248 0.000 0.850 19 D CB -0.376 40.346 40.800 -0.131 0.000 0.921 19 D HN 0.393 nan 8.370 nan 0.000 0.513 20 G N -0.460 108.074 108.800 -0.444 0.000 2.141 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 20 G C -0.322 174.289 174.900 -0.482 0.000 0.984 20 G CA -0.371 44.465 45.100 -0.441 0.000 0.660 20 G HN 0.248 nan 8.290 nan 0.000 0.525 21 F N 0.578 120.443 119.950 -0.141 0.000 2.404 21 F HA 0.600 5.127 4.527 0.000 0.000 0.339 21 F C 1.723 177.474 175.800 -0.081 0.000 1.105 21 F CA -1.047 56.876 58.000 -0.127 0.000 1.087 21 F CB 1.080 39.974 39.000 -0.178 0.000 1.143 21 F HN 0.101 nan 8.300 nan 0.000 0.491 22 I N -1.938 118.759 120.570 0.212 0.000 3.860 22 I HA 0.388 4.558 4.170 0.000 0.000 0.319 22 I C -0.247 176.100 176.117 0.384 0.000 1.279 22 I CA 0.538 61.989 61.300 0.251 0.000 1.220 22 I CB 0.227 38.280 38.000 0.089 0.000 1.027 22 I HN 0.488 nan 8.210 nan 0.000 0.428 23 E N 0.685 121.100 120.200 0.359 0.000 2.390 23 E HA 0.489 4.839 4.350 0.000 0.000 0.280 23 E C -0.487 176.243 176.600 0.218 0.000 0.992 23 E CA -0.746 55.855 56.400 0.335 0.000 0.790 23 E CB 2.204 32.018 29.700 0.191 0.000 1.248 23 E HN 0.232 nan 8.360 nan 0.000 0.447 24 G N 0.820 109.759 108.800 0.232 0.000 2.716 24 G HA2 -0.077 3.883 3.960 0.000 0.000 0.251 24 G HA3 -0.077 3.883 3.960 0.000 0.000 0.251 24 G C 0.710 175.597 174.900 -0.022 0.000 1.224 24 G CA -0.003 45.124 45.100 0.046 0.000 0.891 24 G HN 0.515 nan 8.290 nan 0.000 0.561 25 K N -0.229 120.118 120.400 -0.088 0.000 2.074 25 K HA -0.110 4.211 4.320 0.000 0.000 0.209 25 K C 1.222 177.818 176.600 -0.007 0.000 1.048 25 K CA 1.569 57.815 56.287 -0.069 0.000 0.926 25 K CB -0.109 32.342 32.500 -0.082 0.000 0.713 25 K HN 0.575 nan 8.250 nan 0.000 0.444 26 N N -0.687 118.020 118.700 0.012 0.000 2.279 26 N HA 0.069 4.809 4.740 0.000 0.000 0.226 26 N C 0.445 175.988 175.510 0.055 0.000 1.126 26 N CA 0.721 53.789 53.050 0.030 0.000 0.846 26 N CB 1.414 39.915 38.487 0.023 0.000 1.050 26 N HN 0.388 nan 8.380 nan 0.000 0.502 27 G N 1.324 110.170 108.800 0.077 0.000 2.141 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 27 G C -0.310 174.666 174.900 0.127 0.000 0.984 27 G CA -0.384 44.782 45.100 0.111 0.000 0.660 27 G HN 0.340 nan 8.290 nan 0.000 0.525 28 E N 0.076 120.356 120.200 0.133 0.000 2.493 28 E HA 0.351 4.701 4.350 0.000 0.000 0.255 28 E C 1.290 177.993 176.600 0.171 0.000 0.999 28 E CA 0.826 57.318 56.400 0.154 0.000 0.934 28 E CB 1.034 30.848 29.700 0.190 0.000 0.940 28 E HN 0.929 nan 8.360 nan 0.000 0.473 29 V N 0.167 120.050 119.914 -0.052 0.000 3.070 29 V HA 0.072 4.192 4.120 0.000 0.000 0.345 29 V C 0.864 176.609 176.094 -0.582 0.000 1.403 29 V CA -0.076 61.935 62.300 -0.482 0.000 1.155 29 V CB 0.155 31.766 31.823 -0.353 0.000 1.140 29 V HN 0.660 nan 8.190 nan 0.000 0.505 30 D N 1.402 121.655 120.400 -0.245 0.000 2.117 30 D HA -0.271 4.369 4.640 0.000 0.000 0.197 30 D C 1.950 178.183 176.300 -0.113 0.000 0.987 30 D CA 1.764 55.698 54.000 -0.109 0.000 0.829 30 D CB -0.462 40.363 40.800 0.041 0.000 0.961 30 D HN 0.770 nan 8.370 nan 0.000 0.460 31 W N 1.776 123.073 121.300 -0.004 0.000 2.424 31 W HA 0.016 4.676 4.660 0.000 0.000 0.264 31 W C 0.138 176.664 176.519 0.011 0.000 1.229 31 W CA -0.562 56.788 57.345 0.008 0.000 1.208 31 W CB -1.545 27.909 29.460 -0.011 0.000 1.127 31 W HN -0.161 nan 8.180 nan 0.000 0.588 32 C N 2.934 121.807 119.300 -0.712 0.000 2.632 32 C HA 0.441 4.901 4.460 0.000 0.000 0.415 32 C C 1.049 175.971 174.990 -0.113 0.000 1.332 32 C CA -0.402 58.236 59.018 -0.633 0.000 1.874 32 C CB -0.717 26.458 27.740 -0.941 0.000 2.596 32 C HN 0.118 nan 8.230 nan 0.000 0.590 36 P HA 0.042 nan 4.420 nan 0.000 0.222 36 P C 0.035 177.356 177.300 0.034 0.000 1.147 36 P CA 0.754 63.852 63.100 -0.003 0.000 0.790 36 P CB 0.546 32.256 31.700 0.016 0.000 0.780 40 F N 0.901 120.822 119.950 -0.048 0.000 2.387 40 F HA 0.162 4.689 4.527 0.000 0.000 0.294 40 F C 2.367 178.137 175.800 -0.050 0.000 1.093 40 F CA 1.819 59.777 58.000 -0.069 0.000 1.420 40 F CB 0.218 39.135 39.000 -0.138 0.000 1.086 40 F HN 0.111 nan 8.300 nan 0.000 0.531 41 T N 0.153 114.681 114.554 -0.042 0.000 2.684 41 T HA -0.191 4.159 4.350 0.000 0.000 0.267 41 T C 1.502 176.113 174.700 -0.149 0.000 1.036 41 T CA 1.882 63.911 62.100 -0.118 0.000 1.148 41 T CB -0.324 68.526 68.868 -0.030 0.000 0.863 41 T HN 0.213 nan 8.240 nan 0.000 0.436 42 D N 0.299 120.654 120.400 -0.075 0.000 2.117 42 D HA -0.034 4.606 4.640 0.000 0.000 0.198 42 D C 1.764 178.006 176.300 -0.096 0.000 0.982 42 D CA 0.681 54.642 54.000 -0.065 0.000 0.828 42 D CB -0.394 40.400 40.800 -0.009 0.000 0.967 42 D HN 0.336 nan 8.370 nan 0.000 0.464 43 F N 1.586 121.380 119.950 -0.259 0.000 2.134 43 F HA -0.127 4.400 4.527 0.000 0.000 0.299 43 F C 2.129 177.666 175.800 -0.437 0.000 1.097 43 F CA 1.064 58.856 58.000 -0.345 0.000 1.264 43 F CB -0.437 38.308 39.000 -0.425 0.000 1.001 43 F HN -0.131 nan 8.300 nan 0.000 0.479 44 L N 0.277 121.067 121.223 -0.721 0.000 2.083 44 L HA -0.256 4.084 4.340 0.000 0.000 0.209 44 L C 2.049 178.648 176.870 -0.451 0.000 1.083 44 L CA 1.266 55.678 54.840 -0.714 0.000 0.752 44 L CB -0.804 40.891 42.059 -0.606 0.000 0.899 44 L HN 0.159 nan 8.230 nan 0.000 0.433 45 N N 0.016 118.524 118.700 -0.319 0.000 2.396 45 N HA -0.190 4.550 4.740 0.000 0.000 0.180 45 N C 1.741 177.129 175.510 -0.202 0.000 1.028 45 N CA 0.913 53.841 53.050 -0.204 0.000 0.893 45 N CB -0.094 38.312 38.487 -0.135 0.000 0.967 45 N HN 0.578 nan 8.380 nan 0.000 0.440 46 Q N 0.462 120.097 119.800 -0.275 0.000 2.424 46 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 46 Q C 0.595 176.436 176.000 -0.265 0.000 0.933 46 Q CA 0.127 55.793 55.803 -0.228 0.000 0.929 46 Q CB 0.035 28.664 28.738 -0.183 0.000 1.037 46 Q HN 0.441 nan 8.270 nan 0.000 0.511 47 I N -1.134 119.215 120.570 -0.369 0.000 2.607 47 I HA 0.411 4.581 4.170 0.000 0.000 0.305 47 I C -0.711 175.316 176.117 -0.151 0.000 0.995 47 I CA -0.944 60.184 61.300 -0.286 0.000 1.148 47 I CB 1.798 39.544 38.000 -0.424 0.000 1.323 47 I HN -0.040 nan 8.210 nan 0.000 0.461 48 D N 1.605 121.968 120.400 -0.062 0.000 2.500 48 D HA 0.185 4.825 4.640 0.000 0.000 0.217 48 D C -0.116 176.223 176.300 0.066 0.000 1.159 48 D CA -0.032 53.967 54.000 -0.002 0.000 0.828 48 D CB 0.637 41.442 40.800 0.008 0.000 1.039 48 D HN 0.590 nan 8.370 nan 0.000 0.512 49 T N 0.417 115.021 114.554 0.083 0.000 2.933 49 T HA 0.592 4.942 4.350 0.000 0.000 0.305 49 T C -0.633 174.176 174.700 0.181 0.000 1.092 49 T CA -0.582 61.618 62.100 0.167 0.000 1.008 49 T CB 2.029 71.001 68.868 0.173 0.000 1.102 49 T HN 0.005 nan 8.240 nan 0.000 0.469 50 I N 2.846 123.547 120.570 0.219 0.000 2.533 50 I HA 0.449 4.619 4.170 0.000 0.000 0.290 50 I C -0.983 175.178 176.117 0.073 0.000 1.056 50 I CA -0.990 60.367 61.300 0.095 0.000 1.057 50 I CB 1.942 39.966 38.000 0.040 0.000 1.240 50 I HN 0.324 nan 8.210 nan 0.000 0.423 51 L N 6.352 127.518 121.223 -0.095 0.000 2.296 51 L HA 0.558 4.898 4.340 0.000 0.000 0.286 51 L C -1.205 175.565 176.870 -0.168 0.000 1.023 51 L CA -0.669 54.196 54.840 0.040 0.000 0.812 51 L CB 0.873 42.918 42.059 -0.024 0.000 1.223 51 L HN 0.442 nan 8.230 nan 0.000 0.421 52 Y N 0.486 120.921 120.300 0.225 0.000 2.570 52 Y HA 0.680 5.230 4.550 0.000 0.000 0.345 52 Y C 0.758 176.832 175.900 0.289 0.000 1.014 52 Y CA -0.777 57.452 58.100 0.215 0.000 1.063 52 Y CB 2.014 40.641 38.460 0.280 0.000 1.272 52 Y HN 0.574 nan 8.280 nan 0.000 0.477 53 G N 0.376 109.441 108.800 0.441 0.000 2.504 53 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 53 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 53 G C 0.524 175.714 174.900 0.483 0.000 1.182 53 G CA -0.513 44.897 45.100 0.517 0.000 0.894 53 G HN 0.647 nan 8.290 nan 0.000 0.521 54 R N 0.192 120.945 120.500 0.422 0.000 2.096 54 R HA -0.049 4.291 4.340 0.000 0.000 0.235 54 R C 2.221 178.684 176.300 0.272 0.000 1.127 54 R CA 1.850 58.127 56.100 0.295 0.000 0.968 54 R CB -0.403 30.018 30.300 0.203 0.000 0.861 54 R HN 0.589 nan 8.270 nan 0.000 0.440 55 K N -0.685 119.866 120.400 0.252 0.000 2.057 55 K HA -0.085 4.236 4.320 0.000 0.000 0.207 55 K C 2.025 178.747 176.600 0.204 0.000 1.049 55 K CA 1.618 58.017 56.287 0.188 0.000 0.931 55 K CB -0.256 32.348 32.500 0.172 0.000 0.714 55 K HN 0.220 nan 8.250 nan 0.000 0.440 56 S N -0.156 115.733 115.700 0.315 0.000 2.406 56 S HA -0.113 4.357 4.470 0.000 0.000 0.228 56 S C 1.690 176.508 174.600 0.363 0.000 1.020 56 S CA 0.622 59.073 58.200 0.417 0.000 0.965 56 S CB -0.340 63.178 63.200 0.531 0.000 0.798 56 S HN 0.425 nan 8.310 nan 0.000 0.488 57 F N 2.494 122.504 119.950 0.099 0.000 2.146 57 F HA -0.036 4.491 4.527 0.000 0.000 0.298 57 F C 1.776 177.462 175.800 -0.190 0.000 1.096 57 F CA 1.856 59.686 58.000 -0.284 0.000 1.275 57 F CB -0.512 38.291 39.000 -0.329 0.000 1.008 57 F HN 0.170 nan 8.300 nan 0.000 0.480 58 D N 0.504 120.840 120.400 -0.107 0.000 2.182 58 D HA -0.179 4.461 4.640 0.000 0.000 0.201 58 D C 2.447 178.560 176.300 -0.311 0.000 0.986 58 D CA 1.005 54.881 54.000 -0.206 0.000 0.847 58 D CB -0.307 40.470 40.800 -0.038 0.000 0.942 58 D HN 0.311 nan 8.370 nan 0.000 0.467 59 L N -1.630 119.408 121.223 -0.309 0.000 2.102 59 L HA -0.047 4.294 4.340 0.000 0.000 0.202 59 L C 1.339 177.721 176.870 -0.814 0.000 1.076 59 L CA 1.135 55.622 54.840 -0.588 0.000 0.761 59 L CB -0.134 41.543 42.059 -0.636 0.000 0.921 59 L HN 0.181 nan 8.230 nan 0.000 0.444 60 W N -2.173 119.074 121.300 -0.088 0.000 2.741 60 W HA 0.239 4.899 4.660 0.000 0.000 0.317 60 W C 2.035 178.460 176.519 -0.157 0.000 1.029 60 W CA 0.265 57.580 57.345 -0.049 0.000 1.511 60 W CB -0.196 29.346 29.460 0.138 0.000 1.025 60 W HN 0.006 nan 8.180 nan 0.000 0.554 61 G N 0.595 109.163 108.800 -0.386 0.000 2.443 61 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 61 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 61 G C 1.109 175.757 174.900 -0.419 0.000 1.131 61 G CA 0.728 45.359 45.100 -0.782 0.000 0.775 61 G HN 0.306 nan 8.290 nan 0.000 0.547 62 Q N -0.870 118.663 119.800 -0.446 0.000 2.129 62 Q HA 0.243 4.584 4.340 0.000 0.000 0.274 62 Q C -0.952 174.912 176.000 -0.226 0.000 0.854 62 Q CA -0.697 54.870 55.803 -0.392 0.000 1.123 62 Q CB 0.742 29.221 28.738 -0.432 0.000 1.226 62 Q HN 0.478 nan 8.270 nan 0.000 0.454 63 Y N 2.097 122.272 120.300 -0.209 0.000 2.497 63 Y HA 0.108 4.658 4.550 0.000 0.000 0.334 63 Y C 0.317 175.989 175.900 -0.380 0.000 1.199 63 Y CA -0.281 57.581 58.100 -0.397 0.000 1.425 63 Y CB 0.513 38.602 38.460 -0.619 0.000 1.291 63 Y HN 0.191 nan 8.280 nan 0.000 0.562 74 K N 2.938 123.514 120.400 0.293 0.000 2.515 74 K HA -0.009 4.311 4.320 0.000 0.000 0.196 74 K C 0.639 177.404 176.600 0.276 0.000 1.038 74 K CA 0.718 57.203 56.287 0.330 0.000 0.967 74 K CB 0.377 33.002 32.500 0.207 0.000 0.780 74 K HN 0.309 nan 8.250 nan 0.000 0.483 75 E N 1.246 121.563 120.200 0.195 0.000 2.250 75 E HA 0.034 4.384 4.350 0.000 0.000 0.192 75 E C 2.041 178.702 176.600 0.102 0.000 0.986 75 E CA 0.390 56.870 56.400 0.134 0.000 0.849 75 E CB -0.007 29.748 29.700 0.092 0.000 0.797 75 E HN 0.361 nan 8.360 nan 0.000 0.482 76 L N -0.909 120.364 121.223 0.083 0.000 2.046 76 L HA -0.127 4.213 4.340 0.000 0.000 0.208 76 L C 2.224 179.019 176.870 -0.126 0.000 1.077 76 L CA 1.272 56.089 54.840 -0.038 0.000 0.747 76 L CB -0.424 41.584 42.059 -0.085 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.432 77 W N 0.447 121.823 121.300 0.127 0.000 2.467 77 W HA -0.087 4.574 4.660 0.000 0.000 0.275 77 W C 2.540 179.069 176.519 0.017 0.000 1.239 77 W CA 0.405 57.778 57.345 0.046 0.000 1.266 77 W CB 0.034 29.591 29.460 0.162 0.000 1.112 77 W HN -0.023 nan 8.180 nan 0.000 0.576 78 K N 0.251 120.830 120.400 0.299 0.000 2.057 78 K HA -0.144 4.176 4.320 0.000 0.000 0.207 78 K C 1.838 178.530 176.600 0.154 0.000 1.049 78 K CA 1.306 57.734 56.287 0.234 0.000 0.931 78 K CB -0.565 32.040 32.500 0.174 0.000 0.714 78 K HN 0.179 nan 8.250 nan 0.000 0.440 79 L N 0.397 121.663 121.223 0.071 0.000 2.027 79 L HA -0.183 4.157 4.340 0.000 0.000 0.206 79 L C 2.312 179.188 176.870 0.009 0.000 1.074 79 L CA 0.913 55.758 54.840 0.009 0.000 0.745 79 L CB -0.599 41.418 42.059 -0.070 0.000 0.898 79 L HN 0.003 nan 8.230 nan 0.000 0.433 80 V N -0.606 119.291 119.914 -0.030 0.000 2.287 80 V HA -0.321 3.799 4.120 0.000 0.000 0.248 80 V C 2.433 178.616 176.094 0.149 0.000 1.053 80 V CA 1.790 64.102 62.300 0.020 0.000 1.027 80 V CB -0.832 30.923 31.823 -0.113 0.000 0.646 80 V HN 0.467 nan 8.190 nan 0.000 0.447 81 H N 0.124 119.368 119.070 0.290 0.000 2.546 81 H HA 0.021 4.577 4.556 0.000 0.000 0.277 81 H C 2.424 177.855 175.328 0.171 0.000 1.004 81 H CA 1.187 57.386 56.048 0.253 0.000 1.231 81 H CB -0.264 29.650 29.762 0.254 0.000 1.382 81 H HN 0.634 nan 8.280 nan 0.000 0.580 82 S N 0.104 115.941 115.700 0.229 0.000 2.607 82 S HA 0.003 4.474 4.470 0.000 0.000 0.224 82 S C 0.793 175.468 174.600 0.126 0.000 0.969 82 S CA -0.156 58.132 58.200 0.147 0.000 0.927 82 S CB 0.229 63.486 63.200 0.095 0.000 0.772 82 S HN -0.020 nan 8.310 nan 0.000 0.533 83 K N 1.985 122.481 120.400 0.160 0.000 2.098 83 K HA 0.410 4.730 4.320 0.000 0.000 0.257 83 K C -0.224 176.476 176.600 0.168 0.000 0.999 83 K CA -0.421 55.954 56.287 0.147 0.000 0.924 83 K CB 0.635 33.234 32.500 0.164 0.000 1.028 83 K HN 0.218 nan 8.250 nan 0.000 0.466 84 K N 1.693 122.179 120.400 0.144 0.000 2.326 84 K HA 0.114 4.434 4.320 0.000 0.000 0.275 84 K C -0.205 176.519 176.600 0.207 0.000 1.018 84 K CA 0.227 56.594 56.287 0.134 0.000 0.962 84 K CB 0.532 33.099 32.500 0.111 0.000 0.953 84 K HN 0.268 nan 8.250 nan 0.000 0.475 85 K N 2.543 123.033 120.400 0.151 0.000 2.345 85 K HA 0.296 4.616 4.320 0.000 0.000 0.255 85 K C -1.371 175.276 176.600 0.080 0.000 0.934 85 K CA -0.760 55.682 56.287 0.259 0.000 0.801 85 K CB 1.352 34.050 32.500 0.330 0.000 1.137 85 K HN 0.334 nan 8.250 nan 0.000 0.424 86 Y N 1.002 121.386 120.300 0.139 0.000 2.328 86 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 86 Y C -0.246 175.708 175.900 0.091 0.000 0.966 86 Y CA -0.933 57.175 58.100 0.014 0.000 1.136 86 Y CB 1.527 39.984 38.460 -0.005 0.000 1.170 86 Y HN 0.164 nan 8.280 nan 0.000 0.470 87 V N 5.503 125.425 119.914 0.013 0.000 2.357 87 V HA 0.348 4.468 4.120 0.000 0.000 0.284 87 V C -0.492 175.627 176.094 0.041 0.000 1.018 87 V CA -1.026 61.313 62.300 0.065 0.000 0.841 87 V CB 0.293 31.942 31.823 -0.289 0.000 0.991 87 V HN 0.451 nan 8.190 nan 0.000 0.437 88 F N 1.930 122.000 119.950 0.201 0.000 2.379 88 F HA 0.560 5.087 4.527 0.000 0.000 0.332 88 F C 1.026 177.036 175.800 0.351 0.000 1.096 88 F CA 0.050 58.206 58.000 0.261 0.000 1.105 88 F CB 1.500 40.650 39.000 0.250 0.000 1.189 88 F HN 0.411 nan 8.300 nan 0.000 0.515 89 S N 0.811 116.792 115.700 0.468 0.000 2.638 89 S HA 0.970 5.440 4.470 0.000 0.000 0.298 89 S C 0.229 174.959 174.600 0.216 0.000 1.111 89 S CA -0.788 57.589 58.200 0.296 0.000 1.027 89 S CB 1.808 65.098 63.200 0.149 0.000 1.064 89 S HN 0.810 nan 8.310 nan 0.000 0.525 101 F N 5.873 125.868 119.950 0.075 0.000 2.408 101 F HA 0.487 5.014 4.527 0.000 0.000 0.344 101 F C 0.235 176.071 175.800 0.061 0.000 1.112 101 F CA -0.545 57.504 58.000 0.081 0.000 1.096 101 F CB 1.017 40.064 39.000 0.079 0.000 1.129 101 F HN -0.003 nan 8.300 nan 0.000 0.486 102 I N 3.902 124.620 120.570 0.246 0.000 2.342 102 I HA 0.145 4.315 4.170 0.000 0.000 0.291 102 I C 0.989 177.178 176.117 0.119 0.000 1.010 102 I CA -0.455 60.932 61.300 0.146 0.000 1.308 102 I CB 0.833 38.900 38.000 0.111 0.000 1.400 102 I HN 0.583 nan 8.210 nan 0.000 0.488 103 N N 4.346 123.089 118.700 0.072 0.000 2.018 103 N HA -0.212 4.529 4.740 0.000 0.000 0.196 103 N C 1.023 176.534 175.510 0.002 0.000 1.043 103 N CA 1.790 54.852 53.050 0.019 0.000 0.856 103 N CB -0.012 38.483 38.487 0.013 0.000 1.042 103 N HN 0.545 nan 8.380 nan 0.000 0.423 104 D N 0.687 121.100 120.400 0.021 0.000 2.149 104 D HA -0.083 4.557 4.640 0.000 0.000 0.198 104 D C 1.536 177.855 176.300 0.032 0.000 0.990 104 D CA 0.810 54.820 54.000 0.017 0.000 0.839 104 D CB -0.334 40.480 40.800 0.024 0.000 0.948 104 D HN 0.297 nan 8.370 nan 0.000 0.460 105 N N 0.054 118.794 118.700 0.067 0.000 2.216 105 N HA -0.044 4.697 4.740 0.000 0.000 0.183 105 N C 1.993 177.591 175.510 0.147 0.000 1.017 105 N CA 0.415 53.529 53.050 0.107 0.000 0.861 105 N CB -0.063 38.509 38.487 0.141 0.000 0.986 105 N HN 0.274 nan 8.380 nan 0.000 0.428 106 I N 1.175 121.815 120.570 0.116 0.000 2.202 106 I HA -0.205 3.965 4.170 0.000 0.000 0.242 106 I C 2.153 178.239 176.117 -0.053 0.000 1.091 106 I CA 0.708 62.045 61.300 0.062 0.000 1.368 106 I CB -0.211 37.647 38.000 -0.236 0.000 1.058 106 I HN 0.012 nan 8.210 nan 0.000 0.410 107 L N 0.371 121.527 121.223 -0.112 0.000 2.013 107 L HA -0.294 4.046 4.340 0.000 0.000 0.212 107 L C 2.632 179.479 176.870 -0.039 0.000 1.073 107 L CA 1.846 56.620 54.840 -0.111 0.000 0.753 107 L CB -0.652 41.355 42.059 -0.086 0.000 0.890 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 E N -0.189 120.015 120.200 0.005 0.000 2.106 108 E HA -0.225 4.125 4.350 0.000 0.000 0.192 108 E C 2.021 178.649 176.600 0.046 0.000 0.984 108 E CA 0.973 57.387 56.400 0.023 0.000 0.806 108 E CB 0.171 29.891 29.700 0.034 0.000 0.750 108 E HN 0.372 nan 8.360 nan 0.000 0.458 109 E N 0.217 120.473 120.200 0.094 0.000 2.106 109 E HA -0.113 4.238 4.350 0.000 0.000 0.192 109 E C 2.197 178.855 176.600 0.096 0.000 0.984 109 E CA 0.712 57.184 56.400 0.120 0.000 0.806 109 E CB -0.071 29.758 29.700 0.215 0.000 0.750 109 E HN 0.199 nan 8.360 nan 0.000 0.458 110 V N 2.162 122.127 119.914 0.085 0.000 2.488 110 V HA -0.164 3.956 4.120 0.000 0.000 0.246 110 V C 1.897 177.984 176.094 -0.011 0.000 1.046 110 V CA 1.251 63.569 62.300 0.030 0.000 1.053 110 V CB -0.398 31.399 31.823 -0.044 0.000 0.679 110 V HN 0.190 nan 8.190 nan 0.000 0.458 111 N N 0.299 118.992 118.700 -0.012 0.000 2.188 111 N HA -0.164 4.577 4.740 0.000 0.000 0.184 111 N C 1.833 177.345 175.510 0.003 0.000 1.018 111 N CA 1.243 54.286 53.050 -0.012 0.000 0.858 111 N CB -0.231 38.248 38.487 -0.015 0.000 0.989 111 N HN 0.461 nan 8.380 nan 0.000 0.426 112 K N 0.647 121.058 120.400 0.019 0.000 2.032 112 K HA -0.132 4.188 4.320 0.000 0.000 0.209 112 K C 1.982 178.609 176.600 0.045 0.000 1.048 112 K CA 0.906 57.216 56.287 0.038 0.000 0.927 112 K CB -0.229 32.306 32.500 0.058 0.000 0.712 112 K HN 0.031 nan 8.250 nan 0.000 0.441 113 L N 1.655 122.889 121.223 0.019 0.000 2.012 113 L HA -0.190 4.150 4.340 0.000 0.000 0.210 113 L C 1.575 178.439 176.870 -0.010 0.000 1.073 113 L CA 1.927 56.750 54.840 -0.028 0.000 0.748 113 L CB -0.407 41.476 42.059 -0.294 0.000 0.891 113 L HN 0.037 nan 8.230 nan 0.000 0.431 114 K N -0.524 119.864 120.400 -0.019 0.000 2.362 114 K HA -0.180 4.140 4.320 0.000 0.000 0.200 114 K C 2.057 178.659 176.600 0.003 0.000 1.046 114 K CA 1.014 57.295 56.287 -0.010 0.000 0.952 114 K CB -0.081 32.409 32.500 -0.016 0.000 0.753 114 K HN 0.211 nan 8.250 nan 0.000 0.466 115 K N 1.035 121.441 120.400 0.011 0.000 2.103 115 K HA -0.065 4.255 4.320 0.000 0.000 0.207 115 K C 0.440 177.052 176.600 0.020 0.000 1.048 115 K CA 0.916 57.212 56.287 0.015 0.000 0.930 115 K CB 0.021 32.534 32.500 0.021 0.000 0.716 115 K HN 0.123 nan 8.250 nan 0.000 0.444 116 N N 1.307 120.026 118.700 0.031 0.000 2.482 116 N HA 0.083 4.823 4.740 0.000 0.000 0.260 116 N C -2.506 173.020 175.510 0.027 0.000 1.236 116 N CA -1.017 52.055 53.050 0.037 0.000 0.938 116 N CB 0.283 38.808 38.487 0.063 0.000 1.128 116 N HN 0.078 nan 8.380 nan 0.000 0.448 117 P HA 0.349 nan 4.420 nan 0.000 0.274 117 P C 0.154 177.466 177.300 0.020 0.000 1.231 117 P CA -0.054 63.056 63.100 0.017 0.000 0.790 117 P CB 0.980 32.688 31.700 0.014 0.000 0.951 118 G N 0.836 109.643 108.800 0.011 0.000 2.340 118 G HA2 0.038 3.998 3.960 0.000 0.000 0.282 118 G HA3 0.038 3.998 3.960 0.000 0.000 0.282 118 G C -0.860 174.038 174.900 -0.003 0.000 1.312 118 G CA -0.754 44.350 45.100 0.008 0.000 0.942 118 G HN 0.473 nan 8.290 nan 0.000 0.495 119 K N -0.332 120.060 120.400 -0.012 0.000 2.863 119 K HA 0.429 4.749 4.320 0.000 0.000 0.304 119 K C -0.383 176.196 176.600 -0.035 0.000 1.015 119 K CA -0.566 55.702 56.287 -0.033 0.000 1.093 119 K CB 0.177 32.643 32.500 -0.056 0.000 1.345 119 K HN 0.499 nan 8.250 nan 0.000 0.500 120 D N 0.138 120.500 120.400 -0.064 0.000 2.423 120 D HA 0.360 5.000 4.640 0.000 0.000 0.255 120 D C -0.229 176.045 176.300 -0.043 0.000 1.174 120 D CA -0.214 53.755 54.000 -0.053 0.000 1.008 120 D CB 0.696 41.456 40.800 -0.066 0.000 1.101 120 D HN 0.204 nan 8.370 nan 0.000 0.516 121 I N 0.442 121.015 120.570 0.005 0.000 2.436 121 I HA 0.164 4.334 4.170 0.000 0.000 0.289 121 I C -0.843 175.371 176.117 0.162 0.000 1.010 121 I CA -0.825 60.510 61.300 0.058 0.000 1.098 121 I CB 1.796 39.819 38.000 0.038 0.000 1.266 121 I HN 0.192 nan 8.210 nan 0.000 0.434 122 W N 8.255 129.536 121.300 -0.032 0.000 2.342 122 W HA 0.425 5.085 4.660 0.000 0.000 0.310 122 W C -0.965 175.522 176.519 -0.053 0.000 1.128 122 W CA -1.458 55.918 57.345 0.051 0.000 1.322 122 W CB 1.060 30.590 29.460 0.117 0.000 1.251 122 W HN 0.294 nan 8.180 nan 0.000 0.439 123 L N 8.021 129.281 121.223 0.061 0.000 2.407 123 L HA 0.070 4.410 4.340 0.000 0.000 0.282 123 L C 0.314 176.910 176.870 -0.458 0.000 1.110 123 L CA 0.332 54.983 54.840 -0.314 0.000 0.863 123 L CB 0.095 41.882 42.059 -0.453 0.000 1.207 123 L HN 0.607 nan 8.230 nan 0.000 0.454 124 Y N 5.261 125.086 120.300 -0.792 0.000 2.301 124 Y HA 0.502 5.052 4.550 0.000 0.000 0.295 124 Y C 1.138 176.740 175.900 -0.497 0.000 1.119 124 Y CA 0.768 58.267 58.100 -1.002 0.000 1.162 124 Y CB 0.414 38.098 38.460 -1.292 0.000 1.046 124 Y HN 0.676 nan 8.280 nan 0.000 0.538 125 G N -1.339 107.386 108.800 -0.125 0.000 2.337 125 G HA2 0.348 4.309 3.960 0.000 0.000 0.298 125 G HA3 0.348 4.309 3.960 0.000 0.000 0.298 125 G C -0.490 174.488 174.900 0.131 0.000 1.335 125 G CA -0.535 44.579 45.100 0.024 0.000 0.875 125 G HN 0.490 nan 8.290 nan 0.000 0.579 126 G N -1.041 107.874 108.800 0.192 0.000 2.509 126 G HA2 0.651 4.611 3.960 0.000 0.000 0.269 126 G HA3 0.651 4.611 3.960 0.000 0.000 0.269 126 G C 1.597 176.556 174.900 0.098 0.000 1.416 126 G CA 0.912 46.117 45.100 0.175 0.000 1.052 126 G HN 1.787 nan 8.290 nan 0.000 0.542 127 A N -0.723 122.166 122.820 0.115 0.000 1.892 127 A HA -0.069 4.251 4.320 0.000 0.000 0.218 127 A C 2.658 180.308 177.584 0.111 0.000 1.188 127 A CA 2.668 54.759 52.037 0.091 0.000 0.631 127 A CB -0.923 18.141 19.000 0.107 0.000 0.822 127 A HN 0.494 nan 8.150 nan 0.000 0.447 128 S N -0.890 114.920 115.700 0.184 0.000 2.383 128 S HA -0.082 4.388 4.470 0.000 0.000 0.227 128 S C 1.831 176.571 174.600 0.233 0.000 1.026 128 S CA 1.270 59.620 58.200 0.250 0.000 0.981 128 S CB -0.339 63.068 63.200 0.345 0.000 0.818 128 S HN 0.444 nan 8.310 nan 0.000 0.472 129 L N 1.922 123.202 121.223 0.095 0.000 2.056 129 L HA 0.061 4.401 4.340 0.000 0.000 0.207 129 L C 1.893 178.693 176.870 -0.116 0.000 1.078 129 L CA 1.438 56.096 54.840 -0.303 0.000 0.749 129 L CB -0.593 41.139 42.059 -0.546 0.000 0.901 129 L HN 0.271 nan 8.230 nan 0.000 0.433 130 I N -1.003 119.512 120.570 -0.093 0.000 2.118 130 I HA -0.402 3.768 4.170 0.000 0.000 0.241 130 I C 2.244 178.398 176.117 0.061 0.000 1.070 130 I CA 2.016 63.275 61.300 -0.069 0.000 1.327 130 I CB -0.673 37.285 38.000 -0.070 0.000 1.034 130 I HN 0.281 nan 8.210 nan 0.000 0.405 131 T N -0.139 114.465 114.554 0.083 0.000 2.788 131 T HA -0.168 4.182 4.350 0.000 0.000 0.268 131 T C 1.864 176.659 174.700 0.158 0.000 1.044 131 T CA 1.978 64.155 62.100 0.128 0.000 1.139 131 T CB -0.288 68.652 68.868 0.121 0.000 0.867 131 T HN 0.405 nan 8.240 nan 0.000 0.454 132 T N 1.569 116.209 114.554 0.143 0.000 2.674 132 T HA -0.047 4.303 4.350 0.000 0.000 0.265 132 T C 1.585 176.348 174.700 0.105 0.000 1.039 132 T CA 1.129 63.296 62.100 0.111 0.000 1.150 132 T CB -0.546 68.355 68.868 0.055 0.000 0.864 132 T HN 0.267 nan 8.240 nan 0.000 0.427 133 F N 0.928 120.831 119.950 -0.079 0.000 2.126 133 F HA 0.014 4.541 4.527 0.000 0.000 0.299 133 F C 2.174 178.028 175.800 0.091 0.000 1.096 133 F CA 0.633 58.603 58.000 -0.051 0.000 1.255 133 F CB -0.618 38.317 39.000 -0.109 0.000 0.997 133 F HN 0.142 nan 8.300 nan 0.000 0.479 134 I N -0.072 120.713 120.570 0.358 0.000 2.113 134 I HA -0.325 3.845 4.170 0.000 0.000 0.238 134 I C 1.887 178.288 176.117 0.474 0.000 1.070 134 I CA 1.321 62.912 61.300 0.486 0.000 1.332 134 I CB -0.555 37.706 38.000 0.435 0.000 1.044 134 I HN 0.082 nan 8.210 nan 0.000 0.402 135 N N 0.924 119.806 118.700 0.303 0.000 2.585 135 N HA -0.073 4.667 4.740 0.000 0.000 0.188 135 N C 1.438 177.047 175.510 0.165 0.000 1.102 135 N CA 0.919 54.113 53.050 0.239 0.000 0.920 135 N CB -0.075 38.511 38.487 0.166 0.000 0.963 135 N HN 0.406 nan 8.380 nan 0.000 0.447 136 L N -0.406 120.884 121.223 0.112 0.000 2.628 136 L HA 0.192 4.532 4.340 0.000 0.000 0.229 136 L C 0.931 177.770 176.870 -0.052 0.000 1.137 136 L CA -0.199 54.640 54.840 -0.002 0.000 0.909 136 L CB -0.199 41.792 42.059 -0.113 0.000 1.137 136 L HN 0.079 nan 8.230 nan 0.000 0.470 137 G N 0.719 109.507 108.800 -0.020 0.000 2.305 137 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 137 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 137 G C 0.599 175.263 174.900 -0.392 0.000 1.036 137 G CA 0.442 45.286 45.100 -0.426 0.000 0.887 137 G HN 0.413 nan 8.290 nan 0.000 0.505 138 L N -1.084 120.072 121.223 -0.113 0.000 2.590 138 L HA 0.229 4.569 4.340 0.000 0.000 0.227 138 L C 1.007 177.932 176.870 0.092 0.000 1.099 138 L CA -0.078 54.743 54.840 -0.032 0.000 0.872 138 L CB 0.497 42.525 42.059 -0.052 0.000 1.088 138 L HN 0.140 nan 8.230 nan 0.000 0.479 139 V N 0.815 120.841 119.914 0.187 0.000 2.432 139 V HA 0.080 4.201 4.120 0.000 0.000 0.271 139 V C 0.472 176.664 176.094 0.163 0.000 1.046 139 V CA -0.148 62.218 62.300 0.110 0.000 0.945 139 V CB 1.352 33.107 31.823 -0.114 0.000 0.992 139 V HN 0.164 nan 8.190 nan 0.000 0.471 140 D N 2.511 122.934 120.400 0.038 0.000 2.259 140 D HA 0.093 4.733 4.640 0.000 0.000 0.216 140 D C 0.522 176.892 176.300 0.116 0.000 0.961 140 D CA 0.755 54.801 54.000 0.078 0.000 0.878 140 D CB 0.839 41.628 40.800 -0.018 0.000 1.009 140 D HN 0.643 nan 8.370 nan 0.000 0.490 141 E N -0.135 120.069 120.200 0.008 0.000 2.266 141 E HA 0.408 4.758 4.350 0.000 0.000 0.268 141 E C -1.132 175.473 176.600 0.010 0.000 0.879 141 E CA -0.586 55.896 56.400 0.137 0.000 0.762 141 E CB 2.197 31.958 29.700 0.101 0.000 1.199 141 E HN -0.140 nan 8.360 nan 0.000 0.422 142 F N 1.571 121.671 119.950 0.250 0.000 2.445 142 F HA 0.370 4.897 4.527 0.000 0.000 0.348 142 F C 0.265 176.163 175.800 0.164 0.000 1.125 142 F CA -0.787 57.336 58.000 0.206 0.000 0.983 142 F CB 1.216 40.379 39.000 0.270 0.000 1.198 142 F HN 0.088 nan 8.300 nan 0.000 0.436 143 R N 4.945 125.551 120.500 0.177 0.000 2.280 143 R HA 0.467 4.807 4.340 0.000 0.000 0.326 143 R C -1.140 175.207 176.300 0.078 0.000 1.080 143 R CA -0.420 55.717 56.100 0.060 0.000 1.002 143 R CB 0.834 31.052 30.300 -0.137 0.000 1.136 143 R HN 0.600 nan 8.270 nan 0.000 0.509 144 L N 2.269 123.584 121.223 0.154 0.000 2.276 144 L HA 0.295 4.636 4.340 0.000 0.000 0.286 144 L C -0.011 176.944 176.870 0.142 0.000 1.024 144 L CA -0.446 54.492 54.840 0.164 0.000 0.826 144 L CB 1.759 43.963 42.059 0.243 0.000 1.211 144 L HN 0.448 nan 8.230 nan 0.000 0.422 145 S N 4.844 120.625 115.700 0.136 0.000 2.409 145 S HA 0.428 4.899 4.470 0.000 0.000 0.308 145 S C 0.196 174.968 174.600 0.286 0.000 1.080 145 S CA -0.448 57.856 58.200 0.172 0.000 1.081 145 S CB -0.055 63.216 63.200 0.118 0.000 1.009 145 S HN 0.354 nan 8.310 nan 0.000 0.502 146 I N 4.260 124.965 120.570 0.225 0.000 2.379 146 I HA 0.182 4.352 4.170 0.000 0.000 0.290 146 I C 0.153 176.422 176.117 0.253 0.000 1.063 146 I CA -0.448 60.989 61.300 0.227 0.000 1.351 146 I CB 0.189 38.269 38.000 0.133 0.000 1.410 146 I HN 0.479 nan 8.210 nan 0.000 0.505 147 H N 7.554 126.689 119.070 0.107 0.000 2.511 147 H HA 0.244 4.800 4.556 0.000 0.000 0.346 147 H C -1.922 173.440 175.328 0.056 0.000 1.128 147 H CA -2.120 53.999 56.048 0.119 0.000 1.342 147 H CB 0.572 30.478 29.762 0.239 0.000 1.470 147 H HN 0.367 nan 8.280 nan 0.000 0.546 148 P HA 0.069 nan 4.420 nan 0.000 0.218 148 P C -0.835 176.508 177.300 0.071 0.000 1.793 148 P CA 0.219 63.365 63.100 0.077 0.000 0.941 148 P CB 0.026 31.758 31.700 0.054 0.000 1.919 149 V N 1.572 121.519 119.914 0.055 0.000 2.808 149 V HA 0.280 4.401 4.120 0.000 0.000 0.308 149 V C -0.849 175.214 176.094 -0.052 0.000 1.099 149 V CA -0.906 61.399 62.300 0.007 0.000 0.920 149 V CB 3.108 34.943 31.823 0.020 0.000 1.014 149 V HN -0.165 nan 8.190 nan 0.000 0.425 150 V N 7.652 127.541 119.914 -0.041 0.000 2.333 150 V HA 0.281 4.401 4.120 0.000 0.000 0.274 150 V C 0.828 176.894 176.094 -0.046 0.000 1.028 150 V CA -0.053 62.227 62.300 -0.034 0.000 0.851 150 V CB 1.157 32.975 31.823 -0.008 0.000 1.000 150 V HN 0.854 nan 8.190 nan 0.000 0.456 151 L N 4.424 125.611 121.223 -0.060 0.000 2.179 151 L HA 0.265 4.605 4.340 0.000 0.000 0.208 151 L C 1.974 178.795 176.870 -0.081 0.000 1.096 151 L CA 2.353 57.114 54.840 -0.131 0.000 0.779 151 L CB -0.354 41.536 42.059 -0.281 0.000 0.922 151 L HN 0.950 nan 8.230 nan 0.000 0.443 152 G N -0.958 107.878 108.800 0.060 0.000 2.363 152 G HA2 -0.294 3.666 3.960 0.000 0.000 0.238 152 G HA3 -0.294 3.666 3.960 0.000 0.000 0.238 152 G C 0.308 175.168 174.900 -0.066 0.000 1.062 152 G CA 0.423 45.548 45.100 0.041 0.000 0.629 152 G HN 0.532 nan 8.290 nan 0.000 0.514 153 E N -0.899 119.052 120.200 -0.413 0.000 2.412 153 E HA 0.636 4.986 4.350 0.000 0.000 0.279 153 E C -0.017 175.852 176.600 -1.219 0.000 0.984 153 E CA -0.332 55.647 56.400 -0.702 0.000 0.788 153 E CB 1.784 31.306 29.700 -0.297 0.000 1.277 153 E HN 1.753 nan 8.360 nan 0.000 0.455 154 G N 1.144 109.211 108.800 -1.221 0.000 2.368 154 G HA2 0.126 4.086 3.960 0.000 0.000 0.269 154 G HA3 0.126 4.086 3.960 0.000 0.000 0.269 154 G C -1.586 173.170 174.900 -0.241 0.000 1.291 154 G CA -1.023 43.636 45.100 -0.734 0.000 0.903 154 G HN 0.369 nan 8.290 nan 0.000 0.483 155 K N 1.976 122.414 120.400 0.063 0.000 2.264 155 K HA 0.433 4.753 4.320 0.000 0.000 0.277 155 K C -2.579 174.227 176.600 0.342 0.000 1.067 155 K CA -1.400 55.006 56.287 0.199 0.000 0.900 155 K CB 1.877 34.457 32.500 0.133 0.000 1.124 155 K HN 0.130 nan 8.250 nan 0.000 0.469 156 P HA -0.000 nan 4.420 nan 0.000 0.276 156 P C 0.553 177.845 177.300 -0.013 0.000 1.230 156 P CA -0.511 62.656 63.100 0.113 0.000 0.776 156 P CB 0.691 32.420 31.700 0.048 0.000 0.888 157 L N 3.471 124.599 121.223 -0.159 0.000 2.013 157 L HA -0.025 4.315 4.340 0.000 0.000 0.212 157 L C 0.259 176.830 176.870 -0.499 0.000 1.073 157 L CA 1.994 56.605 54.840 -0.383 0.000 0.753 157 L CB -0.746 40.942 42.059 -0.618 0.000 0.890 157 L HN 0.186 nan 8.230 nan 0.000 0.432 158 F N 0.533 120.462 119.950 -0.035 0.000 2.325 158 F HA 0.481 5.008 4.527 0.000 0.000 0.369 158 F C 0.074 175.856 175.800 -0.030 0.000 1.095 158 F CA -0.703 57.267 58.000 -0.049 0.000 1.082 158 F CB 0.773 39.698 39.000 -0.125 0.000 1.289 158 F HN -0.193 nan 8.300 nan 0.000 0.462 159 I N 3.639 124.305 120.570 0.161 0.000 2.607 159 I HA 0.277 4.447 4.170 0.000 0.000 0.290 159 I C -0.929 175.254 176.117 0.110 0.000 1.129 159 I CA -0.369 60.998 61.300 0.112 0.000 1.042 159 I CB 1.560 39.618 38.000 0.097 0.000 1.242 159 I HN 0.490 nan 8.210 nan 0.000 0.421 160 D N 4.523 124.974 120.400 0.086 0.000 2.746 160 D HA -0.118 4.522 4.640 0.000 0.000 0.236 160 D C -0.491 175.857 176.300 0.080 0.000 1.129 160 D CA 0.517 54.563 54.000 0.076 0.000 0.691 160 D CB -0.948 39.899 40.800 0.078 0.000 1.077 160 D HN 0.131 nan 8.370 nan 0.000 0.432 161 V N 1.251 121.207 119.914 0.070 0.000 2.432 161 V HA 0.065 4.185 4.120 0.000 0.000 0.271 161 V C 1.485 177.599 176.094 0.033 0.000 1.046 161 V CA -0.075 62.260 62.300 0.057 0.000 0.945 161 V CB 1.758 33.590 31.823 0.015 0.000 0.992 161 V HN 0.000 nan 8.190 nan 0.000 0.471 162 K N 3.088 123.516 120.400 0.047 0.000 2.356 162 K HA 0.168 4.488 4.320 0.000 0.000 0.195 162 K C 0.187 176.801 176.600 0.024 0.000 1.037 162 K CA 0.363 56.672 56.287 0.036 0.000 1.014 162 K CB 0.269 32.797 32.500 0.047 0.000 0.815 162 K HN 0.772 nan 8.250 nan 0.000 0.507 163 Q N -0.535 119.279 119.800 0.023 0.000 2.462 163 Q HA 0.385 4.725 4.340 0.000 0.000 0.285 163 Q C -0.852 175.132 176.000 -0.027 0.000 1.035 163 Q CA -0.735 55.074 55.803 0.010 0.000 0.799 163 Q CB 1.148 29.909 28.738 0.039 0.000 1.452 163 Q HN -0.124 nan 8.270 nan 0.000 0.404 164 R N 0.765 121.236 120.500 -0.049 0.000 2.537 164 R HA 0.152 4.492 4.340 0.000 0.000 0.281 164 R C -0.381 175.865 176.300 -0.090 0.000 0.988 164 R CA 0.507 56.547 56.100 -0.100 0.000 1.077 164 R CB -0.014 30.235 30.300 -0.084 0.000 0.932 164 R HN 0.532 nan 8.270 nan 0.000 0.409 165 I N 3.330 123.767 120.570 -0.222 0.000 2.339 165 I HA 0.165 4.335 4.170 0.000 0.000 0.290 165 I C -0.079 175.844 176.117 -0.323 0.000 0.994 165 I CA -0.607 60.527 61.300 -0.278 0.000 1.191 165 I CB 1.448 39.046 38.000 -0.670 0.000 1.343 165 I HN 0.447 nan 8.210 nan 0.000 0.458 166 N N 7.673 126.285 118.700 -0.147 0.000 2.456 166 N HA 0.602 5.343 4.740 0.000 0.000 0.288 166 N C -0.883 174.569 175.510 -0.098 0.000 1.059 166 N CA -0.400 52.574 53.050 -0.126 0.000 0.946 166 N CB 2.297 40.768 38.487 -0.026 0.000 1.150 166 N HN 0.379 nan 8.380 nan 0.000 0.479 167 L N 0.788 121.930 121.223 -0.135 0.000 2.323 167 L HA 0.527 4.867 4.340 0.000 0.000 0.265 167 L C 0.418 177.364 176.870 0.128 0.000 1.012 167 L CA -0.777 54.049 54.840 -0.025 0.000 0.820 167 L CB 2.087 43.990 42.059 -0.260 0.000 1.334 167 L HN 0.357 nan 8.230 nan 0.000 0.427 171 N N 0.026 118.606 118.700 -0.201 0.000 2.308 171 N HA 0.612 5.352 4.740 0.000 0.000 0.283 171 N C -1.643 173.761 175.510 -0.176 0.000 1.105 171 N CA 0.423 53.383 53.050 -0.151 0.000 0.840 171 N CB 2.656 41.082 38.487 -0.101 0.000 1.633 171 N HN 0.343 nan 8.380 nan 0.000 0.476 172 T N 2.106 116.573 114.554 -0.145 0.000 2.890 172 T HA 0.368 4.718 4.350 0.000 0.000 0.295 172 T C -0.479 174.132 174.700 -0.149 0.000 0.993 172 T CA -0.486 61.529 62.100 -0.141 0.000 0.979 172 T CB 1.364 70.154 68.868 -0.130 0.000 0.967 172 T HN 0.434 nan 8.240 nan 0.000 0.441 173 R N 2.172 122.567 120.500 -0.173 0.000 2.562 173 R HA 0.712 5.052 4.340 0.000 0.000 0.298 173 R C -0.269 175.732 176.300 -0.499 0.000 0.961 173 R CA -0.552 55.352 56.100 -0.327 0.000 0.881 173 R CB 1.168 31.273 30.300 -0.325 0.000 1.159 173 R HN 0.738 nan 8.270 nan 0.000 0.450 174 T N 0.069 114.258 114.554 -0.609 0.000 2.918 174 T HA 0.632 4.982 4.350 0.000 0.000 0.286 174 T C -0.505 173.670 174.700 -0.874 0.000 1.026 174 T CA -0.575 61.202 62.100 -0.538 0.000 1.031 174 T CB 1.039 69.759 68.868 -0.247 0.000 1.046 174 T HN 0.286 nan 8.240 nan 0.000 0.479 175 F N -0.026 119.893 119.950 -0.052 0.000 2.611 175 F HA 0.482 5.010 4.527 0.000 0.000 0.324 175 F C 1.748 177.521 175.800 -0.045 0.000 1.061 175 F CA -1.176 56.792 58.000 -0.053 0.000 0.954 175 F CB 1.941 40.898 39.000 -0.072 0.000 1.301 175 F HN 0.721 nan 8.300 nan 0.000 0.482 176 S N -1.293 114.500 115.700 0.155 0.000 2.474 176 S HA -0.135 4.335 4.470 0.000 0.000 0.235 176 S C 1.536 176.173 174.600 0.061 0.000 0.997 176 S CA 0.923 59.167 58.200 0.073 0.000 0.949 176 S CB -0.783 62.452 63.200 0.058 0.000 0.766 176 S HN 0.637 nan 8.310 nan 0.000 0.517 177 S N 0.504 116.250 115.700 0.076 0.000 2.561 177 S HA 0.408 4.878 4.470 0.000 0.000 0.225 177 S C 1.717 176.333 174.600 0.028 0.000 0.977 177 S CA 0.429 58.647 58.200 0.031 0.000 0.926 177 S CB -0.651 62.538 63.200 -0.019 0.000 0.769 177 S HN 1.282 nan 8.310 nan 0.000 0.533 178 G N 0.465 109.295 108.800 0.050 0.000 2.199 178 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 178 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 178 G C 0.137 175.062 174.900 0.042 0.000 0.982 178 G CA 0.007 45.130 45.100 0.037 0.000 0.632 178 G HN 0.653 nan 8.290 nan 0.000 0.529 179 V N 0.738 120.676 119.914 0.039 0.000 2.763 179 V HA 0.368 4.489 4.120 0.000 0.000 0.306 179 V C 0.808 177.036 176.094 0.223 0.000 1.059 179 V CA 0.378 62.697 62.300 0.032 0.000 1.138 179 V CB 1.628 33.336 31.823 -0.191 0.000 0.940 179 V HN 0.436 nan 8.190 nan 0.000 0.489 180 V N 5.157 125.165 119.914 0.156 0.000 2.443 180 V HA 0.328 4.448 4.120 0.000 0.000 0.293 180 V C -0.134 176.052 176.094 0.152 0.000 1.021 180 V CA -0.559 61.812 62.300 0.118 0.000 0.848 180 V CB 1.481 33.328 31.823 0.041 0.000 0.998 180 V HN 0.928 nan 8.190 nan 0.000 0.424 181 Q N 4.847 124.768 119.800 0.202 0.000 2.349 181 Q HA 0.601 4.941 4.340 0.000 0.000 0.254 181 Q C -1.146 174.869 176.000 0.024 0.000 0.980 181 Q CA -0.343 55.555 55.803 0.158 0.000 0.924 181 Q CB 0.937 29.829 28.738 0.257 0.000 1.209 181 Q HN 0.757 nan 8.270 nan 0.000 0.445 182 I N 3.800 124.367 120.570 -0.006 0.000 2.378 182 I HA 0.336 4.506 4.170 0.000 0.000 0.291 182 I C -0.579 175.404 176.117 -0.224 0.000 0.992 182 I CA -1.039 60.155 61.300 -0.177 0.000 1.154 182 I CB 1.817 39.662 38.000 -0.259 0.000 1.315 182 I HN 0.265 nan 8.210 nan 0.000 0.448 183 V N 6.680 126.425 119.914 -0.282 0.000 2.394 183 V HA 0.366 4.486 4.120 0.000 0.000 0.282 183 V C -0.783 175.137 176.094 -0.289 0.000 1.031 183 V CA -0.522 61.691 62.300 -0.144 0.000 0.881 183 V CB 0.914 32.711 31.823 -0.043 0.000 0.982 183 V HN 0.421 nan 8.190 nan 0.000 0.451 184 Y N 2.524 122.940 120.300 0.194 0.000 2.446 184 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 184 Y C 0.339 176.523 175.900 0.474 0.000 0.984 184 Y CA -0.710 57.516 58.100 0.210 0.000 1.058 184 Y CB 1.637 40.169 38.460 0.119 0.000 1.220 184 Y HN 0.597 nan 8.280 nan 0.000 0.455 185 H N 1.225 120.521 119.070 0.375 0.000 2.459 185 H HA 0.097 4.654 4.556 0.000 0.000 0.332 185 H C -1.276 174.314 175.328 0.436 0.000 1.094 185 H CA -0.877 55.387 56.048 0.360 0.000 1.224 185 H CB 1.300 31.198 29.762 0.226 0.000 1.449 185 H HN 0.603 nan 8.280 nan 0.000 0.484 186 W N 4.912 126.439 121.300 0.379 0.000 2.357 186 W HA 0.174 4.834 4.660 0.000 0.000 0.317 186 W C -0.875 175.748 176.519 0.174 0.000 1.101 186 W CA -0.849 56.664 57.345 0.280 0.000 1.380 186 W CB -0.071 29.615 29.460 0.376 0.000 1.266 186 W HN 0.623 nan 8.180 nan 0.000 0.419 187 N N 0.000 118.939 118.700 0.399 0.000 1.763 187 N HA 0.000 4.740 4.740 0.000 0.000 0.220 187 N CA 0.000 53.170 53.050 0.201 0.000 0.885 187 N CB 0.000 38.606 38.487 0.199 0.000 1.341 187 N HN 0.000 nan 8.380 nan 0.000 0.667