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 3dky_1_B DATA FIRST_RESID 4 DATA SEQUENCE EKARYFTFLL YPESIPSDWE LKLETLGVPM AISPLHDKDK SSIKGQKYKK DATA SEQUENCE AHYHVLYIAK NPVTADSVRK KIKLLLGEKS LAMVQVVLNV ENMYLYLTHE DATA SEQUENCE SKDAIAKKKH VYDKADIKLI NNFDIDRYVT LDVEEKTELF NVVVSLIRAY DATA SEQUENCE TLQNIFDLYD FIDENGETYG LTINLVNEVI AGKTGFMKLL FDGAYQRSKR DATA SEQUENCE G 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.639 176.600 0.065 0.000 1.382 4 E CA 0.000 56.426 56.400 0.043 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 K N 0.915 121.348 120.400 0.055 0.000 2.208 5 K HA 0.916 5.347 4.320 0.186 0.000 0.247 5 K C -0.944 175.677 176.600 0.035 0.000 0.953 5 K CA -0.660 55.672 56.287 0.076 0.000 0.837 5 K CB 2.085 34.620 32.500 0.059 0.000 1.131 5 K HN 0.494 nan 8.250 nan 0.000 0.431 6 A N 1.143 123.986 122.820 0.038 0.000 2.586 6 A HA 0.388 4.820 4.320 0.186 0.000 0.290 6 A C -0.291 177.174 177.584 -0.198 0.000 1.086 6 A CA -0.708 51.249 52.037 -0.134 0.000 0.665 6 A CB 1.361 20.210 19.000 -0.251 0.000 1.279 6 A HN 0.767 nan 8.150 nan 0.000 0.423 7 R N -1.147 119.118 120.500 -0.392 0.000 2.128 7 R HA 0.124 4.575 4.340 0.186 0.000 0.211 7 R C -0.666 175.310 176.300 -0.540 0.000 1.067 7 R CA 1.028 56.834 56.100 -0.490 0.000 1.010 7 R CB 0.001 29.777 30.300 -0.873 0.000 0.922 7 R HN 0.661 nan 8.270 nan 0.000 0.457 8 Y N 0.082 120.154 120.300 -0.381 0.000 2.342 8 Y HA 0.344 5.005 4.550 0.186 0.000 0.338 8 Y C -0.445 175.139 175.900 -0.527 0.000 0.965 8 Y CA -0.968 56.960 58.100 -0.287 0.000 1.159 8 Y CB 0.682 39.011 38.460 -0.218 0.000 1.157 8 Y HN -0.193 nan 8.280 nan 0.000 0.486 9 F N 0.076 120.161 119.950 0.225 0.000 2.631 9 F HA 0.771 5.410 4.527 0.186 0.000 0.328 9 F C 0.205 176.020 175.800 0.024 0.000 1.067 9 F CA -1.175 56.903 58.000 0.131 0.000 0.969 9 F CB 2.116 41.196 39.000 0.134 0.000 1.332 9 F HN 0.242 nan 8.300 nan 0.000 0.490 10 T N 1.098 115.750 114.554 0.164 0.000 2.900 10 T HA 0.783 5.244 4.350 0.186 0.000 0.303 10 T C -1.571 173.126 174.700 -0.004 0.000 1.142 10 T CA -0.463 61.587 62.100 -0.084 0.000 1.007 10 T CB 0.968 69.795 68.868 -0.068 0.000 1.156 10 T HN 0.548 nan 8.240 nan 0.000 0.490 11 F N 1.497 121.492 119.950 0.075 0.000 2.789 11 F HA 0.862 5.501 4.527 0.187 0.000 0.319 11 F C -2.384 173.403 175.800 -0.022 0.000 1.168 11 F CA -1.679 56.331 58.000 0.015 0.000 0.934 11 F CB 0.416 39.393 39.000 -0.038 0.000 1.375 11 F HN 0.440 nan 8.300 nan 0.000 0.480 12 L N 2.117 123.471 121.223 0.219 0.000 2.346 12 L HA 0.674 5.126 4.340 0.186 0.000 0.274 12 L C -0.812 175.957 176.870 -0.169 0.000 1.007 12 L CA -0.589 54.185 54.840 -0.110 0.000 0.818 12 L CB 1.705 43.518 42.059 -0.410 0.000 1.284 12 L HN 0.587 nan 8.230 nan 0.000 0.424 13 L N 2.877 123.990 121.223 -0.183 0.000 2.307 13 L HA 0.493 4.945 4.340 0.186 0.000 0.284 13 L C -1.163 175.516 176.870 -0.320 0.000 1.023 13 L CA -0.501 54.239 54.840 -0.167 0.000 0.810 13 L CB 1.274 43.337 42.059 0.008 0.000 1.231 13 L HN 0.512 nan 8.230 nan 0.000 0.423 14 Y N 3.836 124.102 120.300 -0.057 0.000 2.331 14 Y HA 0.250 4.912 4.550 0.187 0.000 0.338 14 Y C -1.569 174.240 175.900 -0.151 0.000 0.976 14 Y CA -1.771 56.271 58.100 -0.097 0.000 1.137 14 Y CB 1.367 39.786 38.460 -0.068 0.000 1.172 14 Y HN 0.481 nan 8.280 nan 0.000 0.478 15 P HA -0.202 nan 4.420 nan 0.000 0.219 15 P C 0.529 177.793 177.300 -0.060 0.000 1.146 15 P CA 1.536 64.553 63.100 -0.137 0.000 0.808 15 P CB 0.261 31.866 31.700 -0.158 0.000 0.779 16 E N -0.729 119.463 120.200 -0.013 0.000 2.435 16 E HA -0.008 4.454 4.350 0.186 0.000 0.195 16 E C 0.873 177.470 176.600 -0.005 0.000 1.029 16 E CA 0.741 57.133 56.400 -0.013 0.000 0.865 16 E CB -0.562 29.123 29.700 -0.025 0.000 0.833 16 E HN 0.193 nan 8.360 nan 0.000 0.510 17 S N 0.627 116.335 115.700 0.013 0.000 2.809 17 S HA 0.377 4.959 4.470 0.186 0.000 0.248 17 S C 0.103 174.713 174.600 0.017 0.000 1.071 17 S CA -0.908 57.301 58.200 0.016 0.000 1.059 17 S CB -0.909 62.304 63.200 0.021 0.000 0.923 17 S HN 0.387 nan 8.310 nan 0.000 0.516 18 I N -2.532 118.035 120.570 -0.005 0.000 2.619 18 I HA 0.725 5.007 4.170 0.186 0.000 0.292 18 I C -3.147 172.998 176.117 0.047 0.000 1.100 18 I CA -2.701 58.604 61.300 0.009 0.000 1.043 18 I CB 1.305 39.269 38.000 -0.060 0.000 1.239 18 I HN -0.205 nan 8.210 nan 0.000 0.420 19 P HA 0.100 nan 4.420 nan 0.000 0.272 19 P C 0.642 178.087 177.300 0.242 0.000 1.243 19 P CA -0.233 62.954 63.100 0.145 0.000 0.803 19 P CB 0.502 32.285 31.700 0.139 0.000 0.974 20 S N -0.754 115.070 115.700 0.207 0.000 2.461 20 S HA -0.107 4.475 4.470 0.186 0.000 0.228 20 S C 0.978 175.750 174.600 0.286 0.000 1.005 20 S CA 0.870 59.225 58.200 0.260 0.000 0.942 20 S CB -0.743 62.548 63.200 0.153 0.000 0.776 20 S HN 0.598 nan 8.310 nan 0.000 0.514 21 D N 1.432 121.944 120.400 0.185 0.000 2.336 21 D HA -0.037 4.715 4.640 0.186 0.000 0.228 21 D C 1.571 177.881 176.300 0.017 0.000 1.120 21 D CA -0.368 53.669 54.000 0.062 0.000 0.839 21 D CB -0.883 39.937 40.800 0.034 0.000 0.932 21 D HN 0.683 nan 8.370 nan 0.000 0.509 22 W N 1.458 122.771 121.300 0.021 0.000 2.304 22 W HA -0.217 4.555 4.660 0.186 0.000 0.315 22 W C 1.358 177.880 176.519 0.004 0.000 1.233 22 W CA 1.249 58.606 57.345 0.019 0.000 1.261 22 W CB -1.157 28.323 29.460 0.033 0.000 1.150 22 W HN 0.187 nan 8.180 nan 0.000 0.494 23 E N 0.695 120.058 120.200 -1.394 0.000 2.110 23 E HA -0.221 4.240 4.350 0.186 0.000 0.193 23 E C 2.310 178.598 176.600 -0.519 0.000 0.988 23 E CA 1.482 57.116 56.400 -1.277 0.000 0.804 23 E CB -0.211 28.664 29.700 -1.376 0.000 0.745 23 E HN 0.175 nan 8.360 nan 0.000 0.458 24 L N 0.957 121.972 121.223 -0.346 0.000 2.179 24 L HA -0.070 4.382 4.340 0.186 0.000 0.208 24 L C 1.959 178.770 176.870 -0.098 0.000 1.096 24 L CA 1.526 56.261 54.840 -0.175 0.000 0.779 24 L CB -0.058 41.929 42.059 -0.120 0.000 0.922 24 L HN -0.051 nan 8.230 nan 0.000 0.443 25 K N -0.952 119.407 120.400 -0.068 0.000 2.103 25 K HA -0.057 4.374 4.320 0.186 0.000 0.204 25 K C 2.002 178.616 176.600 0.023 0.000 1.052 25 K CA 1.033 57.321 56.287 0.002 0.000 0.945 25 K CB -0.125 32.405 32.500 0.051 0.000 0.722 25 K HN 0.296 nan 8.250 nan 0.000 0.443 26 L N 0.798 122.033 121.223 0.020 0.000 2.131 26 L HA -0.178 4.274 4.340 0.186 0.000 0.210 26 L C 2.425 179.316 176.870 0.036 0.000 1.092 26 L CA 1.115 55.997 54.840 0.070 0.000 0.759 26 L CB -0.325 41.786 42.059 0.087 0.000 0.903 26 L HN 0.265 nan 8.230 nan 0.000 0.435 27 E N 0.041 120.227 120.200 -0.023 0.000 2.130 27 E HA -0.271 4.191 4.350 0.186 0.000 0.196 27 E C 2.092 178.691 176.600 -0.001 0.000 0.998 27 E CA 1.995 58.381 56.400 -0.024 0.000 0.806 27 E CB 0.072 29.739 29.700 -0.055 0.000 0.738 27 E HN 0.553 nan 8.360 nan 0.000 0.459 28 T N -1.068 113.490 114.554 0.006 0.000 2.867 28 T HA -0.108 4.354 4.350 0.186 0.000 0.268 28 T C 1.917 176.634 174.700 0.028 0.000 1.057 28 T CA 0.896 63.004 62.100 0.013 0.000 1.136 28 T CB -0.439 68.438 68.868 0.014 0.000 0.874 28 T HN 0.192 nan 8.240 nan 0.000 0.466 29 L N 1.064 122.317 121.223 0.050 0.000 2.357 29 L HA 0.019 4.471 4.340 0.186 0.000 0.220 29 L C 2.502 179.396 176.870 0.041 0.000 1.123 29 L CA 1.188 56.070 54.840 0.069 0.000 0.782 29 L CB -1.047 41.095 42.059 0.139 0.000 0.910 29 L HN 0.712 nan 8.230 nan 0.000 0.442 30 G N -1.054 107.759 108.800 0.021 0.000 2.245 30 G HA2 -0.287 3.785 3.960 0.186 0.000 0.264 30 G HA3 -0.287 3.785 3.960 0.186 0.000 0.264 30 G C 0.377 175.271 174.900 -0.011 0.000 0.985 30 G CA 0.237 45.341 45.100 0.007 0.000 0.625 30 G HN 0.154 nan 8.290 nan 0.000 0.536 31 V N 2.625 122.513 119.914 -0.043 0.000 2.607 31 V HA 0.478 4.709 4.120 0.186 0.000 0.289 31 V C -1.677 174.373 176.094 -0.073 0.000 1.053 31 V CA -1.282 60.938 62.300 -0.134 0.000 0.996 31 V CB 1.578 33.155 31.823 -0.411 0.000 0.995 31 V HN 0.136 nan 8.190 nan 0.000 0.476 32 P HA 0.445 nan 4.420 nan 0.000 0.281 32 P C -0.709 176.724 177.300 0.221 0.000 1.252 32 P CA -0.161 63.038 63.100 0.164 0.000 0.778 32 P CB 0.625 32.484 31.700 0.265 0.000 0.895 33 M N 1.994 121.695 119.600 0.168 0.000 2.572 33 M HA 0.710 5.301 4.480 0.186 0.000 0.299 33 M C -0.932 175.207 176.300 -0.269 0.000 1.205 33 M CA -0.707 54.592 55.300 -0.001 0.000 0.876 33 M CB 2.783 35.398 32.600 0.026 0.000 1.728 33 M HN 0.247 nan 8.290 nan 0.000 0.458 34 A N 2.842 125.324 122.820 -0.562 0.000 2.343 34 A HA 0.902 5.334 4.320 0.186 0.000 0.316 34 A C -1.207 176.181 177.584 -0.327 0.000 1.104 34 A CA -0.607 51.068 52.037 -0.604 0.000 0.768 34 A CB 0.806 19.184 19.000 -1.037 0.000 1.213 34 A HN 0.812 nan 8.150 nan 0.000 0.456 35 I N 2.263 122.697 120.570 -0.228 0.000 2.436 35 I HA 0.309 4.590 4.170 0.186 0.000 0.289 35 I C 0.776 176.812 176.117 -0.136 0.000 1.010 35 I CA -0.570 60.642 61.300 -0.147 0.000 1.098 35 I CB 2.265 40.206 38.000 -0.098 0.000 1.266 35 I HN 0.762 nan 8.210 nan 0.000 0.434 36 S N 5.599 121.250 115.700 -0.083 0.000 2.587 36 S HA 0.353 4.935 4.470 0.186 0.000 0.260 36 S C -2.508 172.103 174.600 0.019 0.000 1.353 36 S CA -0.951 57.213 58.200 -0.061 0.000 0.995 36 S CB -0.162 63.045 63.200 0.012 0.000 0.912 36 S HN 0.320 nan 8.310 nan 0.000 0.568 37 P HA 0.141 nan 4.420 nan 0.000 0.272 37 P C -0.262 177.047 177.300 0.015 0.000 1.230 37 P CA -0.663 62.440 63.100 0.006 0.000 0.788 37 P CB 0.283 31.942 31.700 -0.068 0.000 0.949 38 L N 3.259 124.571 121.223 0.147 0.000 2.638 38 L HA -0.035 4.417 4.340 0.186 0.000 0.273 38 L C 0.536 177.259 176.870 -0.245 0.000 1.147 38 L CA 0.219 54.990 54.840 -0.116 0.000 0.941 38 L CB -0.542 41.457 42.059 -0.099 0.000 1.251 38 L HN 0.425 nan 8.230 nan 0.000 0.479 39 H N 4.462 123.195 119.070 -0.562 0.000 3.198 39 H HA -0.019 4.649 4.556 0.186 0.000 0.255 39 H C 0.154 175.420 175.328 -0.104 0.000 1.729 39 H CA -0.042 55.712 56.048 -0.489 0.000 1.495 39 H CB 0.281 29.513 29.762 -0.883 0.000 1.807 39 H HN 0.740 nan 8.280 nan 0.000 0.554 40 D N 0.305 120.784 120.400 0.133 0.000 2.388 40 D HA -0.051 4.700 4.640 0.186 0.000 0.208 40 D C 0.711 176.979 176.300 -0.055 0.000 1.035 40 D CA 0.213 54.259 54.000 0.077 0.000 0.875 40 D CB 0.236 41.047 40.800 0.019 0.000 0.984 40 D HN 0.230 nan 8.370 nan 0.000 0.508 41 K N 0.557 120.855 120.400 -0.170 0.000 2.811 41 K HA 0.153 4.585 4.320 0.186 0.000 0.217 41 K C -0.804 175.532 176.600 -0.439 0.000 1.115 41 K CA -0.377 55.398 56.287 -0.853 0.000 1.179 41 K CB 0.261 32.021 32.500 -1.233 0.000 0.994 41 K HN 0.070 nan 8.250 nan 0.000 0.464 42 D N 2.868 123.301 120.400 0.056 0.000 2.358 42 D HA -0.021 4.731 4.640 0.186 0.000 0.258 42 D C -0.219 176.213 176.300 0.220 0.000 1.223 42 D CA 0.031 54.174 54.000 0.238 0.000 0.886 42 D CB 0.659 41.722 40.800 0.438 0.000 1.120 42 D HN 0.055 nan 8.370 nan 0.000 0.482 43 K N 0.771 121.274 120.400 0.171 0.000 2.453 43 K HA 0.161 4.593 4.320 0.186 0.000 0.280 43 K C -0.074 176.620 176.600 0.156 0.000 1.045 43 K CA -0.294 56.111 56.287 0.196 0.000 1.059 43 K CB 0.860 33.433 32.500 0.122 0.000 0.901 43 K HN 0.070 nan 8.250 nan 0.000 0.475 44 S N 2.251 118.038 115.700 0.144 0.000 2.541 44 S HA 0.206 4.788 4.470 0.186 0.000 0.283 44 S C 0.293 174.929 174.600 0.060 0.000 1.196 44 S CA -0.637 57.623 58.200 0.099 0.000 1.062 44 S CB 0.553 63.804 63.200 0.086 0.000 1.009 44 S HN 0.700 nan 8.310 nan 0.000 0.502 45 S N 3.467 119.197 115.700 0.051 0.000 2.634 45 S HA 0.256 4.837 4.470 0.186 0.000 0.221 45 S C 0.202 174.815 174.600 0.021 0.000 0.952 45 S CA -0.375 57.846 58.200 0.035 0.000 0.930 45 S CB -0.653 62.570 63.200 0.038 0.000 0.780 45 S HN 0.570 nan 8.310 nan 0.000 0.498 46 I N 2.420 123.001 120.570 0.017 0.000 2.575 46 I HA 0.207 4.489 4.170 0.186 0.000 0.285 46 I C 0.475 176.591 176.117 -0.002 0.000 1.085 46 I CA -0.268 61.035 61.300 0.006 0.000 1.403 46 I CB 0.485 38.486 38.000 0.001 0.000 1.409 46 I HN 0.074 nan 8.210 nan 0.000 0.557 47 K N 4.043 124.439 120.400 -0.006 0.000 2.401 47 K HA 0.343 4.774 4.320 0.186 0.000 0.278 47 K C 1.113 177.701 176.600 -0.020 0.000 1.018 47 K CA 0.931 57.212 56.287 -0.011 0.000 0.981 47 K CB 0.163 32.657 32.500 -0.010 0.000 0.933 47 K HN 0.832 nan 8.250 nan 0.000 0.477 48 G N 2.554 111.338 108.800 -0.027 0.000 4.526 48 G HA2 -0.359 3.713 3.960 0.186 0.000 0.217 48 G HA3 -0.359 3.713 3.960 0.186 0.000 0.217 48 G C 0.016 174.885 174.900 -0.053 0.000 1.428 48 G CA 0.245 45.323 45.100 -0.037 0.000 0.928 48 G HN 0.699 nan 8.290 nan 0.000 0.639 49 Q N 1.562 121.333 119.800 -0.047 0.000 2.315 49 Q HA 0.286 4.738 4.340 0.186 0.000 0.289 49 Q C 1.438 177.389 176.000 -0.082 0.000 1.044 49 Q CA 0.985 56.751 55.803 -0.060 0.000 0.920 49 Q CB 0.827 29.545 28.738 -0.035 0.000 1.214 49 Q HN 0.629 nan 8.270 nan 0.000 0.392 50 K N 3.271 123.572 120.400 -0.164 0.000 2.029 50 K HA -0.001 4.431 4.320 0.186 0.000 0.205 50 K C -0.252 176.224 176.600 -0.207 0.000 1.042 50 K CA 0.900 57.002 56.287 -0.309 0.000 0.949 50 K CB 0.257 32.379 32.500 -0.629 0.000 0.740 50 K HN 0.602 nan 8.250 nan 0.000 0.442 51 Y N 0.982 121.283 120.300 0.002 0.000 2.509 51 Y HA 0.321 4.983 4.550 0.187 0.000 0.341 51 Y C -0.271 175.654 175.900 0.042 0.000 1.038 51 Y CA -1.570 56.544 58.100 0.023 0.000 1.089 51 Y CB 1.525 39.997 38.460 0.019 0.000 1.241 51 Y HN -0.233 nan 8.280 nan 0.000 0.468 52 K N 1.920 122.470 120.400 0.249 0.000 2.382 52 K HA 0.023 4.455 4.320 0.186 0.000 0.275 52 K C -0.073 176.622 176.600 0.159 0.000 1.009 52 K CA -0.298 56.083 56.287 0.157 0.000 0.970 52 K CB 0.583 33.170 32.500 0.145 0.000 0.934 52 K HN 0.546 nan 8.250 nan 0.000 0.479 53 K N 1.277 121.726 120.400 0.082 0.000 2.619 53 K HA -0.175 4.257 4.320 0.186 0.000 0.278 53 K C -0.614 176.091 176.600 0.174 0.000 0.969 53 K CA 0.218 56.546 56.287 0.067 0.000 1.042 53 K CB 0.300 32.776 32.500 -0.041 0.000 0.845 53 K HN 0.647 nan 8.250 nan 0.000 0.497 54 A N 4.540 127.451 122.820 0.152 0.000 2.362 54 A HA 0.269 4.701 4.320 0.186 0.000 0.276 54 A C -0.520 177.176 177.584 0.187 0.000 1.153 54 A CA -0.277 51.853 52.037 0.155 0.000 0.813 54 A CB 0.076 19.093 19.000 0.028 0.000 1.081 54 A HN 0.901 nan 8.150 nan 0.000 0.507 55 H N 0.214 119.211 119.070 -0.121 0.000 2.966 55 H HA 0.655 5.323 4.556 0.186 0.000 0.330 55 H C -2.237 172.813 175.328 -0.463 0.000 1.292 55 H CA -1.130 54.747 56.048 -0.285 0.000 1.127 55 H CB 0.634 30.228 29.762 -0.279 0.000 1.863 55 H HN 0.434 nan 8.280 nan 0.000 0.543 56 Y N 0.092 120.134 120.300 -0.430 0.000 2.446 56 Y HA 0.374 5.036 4.550 0.186 0.000 0.345 56 Y C 0.201 175.835 175.900 -0.444 0.000 0.984 56 Y CA -0.627 57.226 58.100 -0.412 0.000 1.058 56 Y CB 1.551 39.850 38.460 -0.268 0.000 1.220 56 Y HN 0.555 nan 8.280 nan 0.000 0.455 57 H N 1.922 120.921 119.070 -0.117 0.000 2.457 57 H HA 0.629 5.297 4.556 0.186 0.000 0.335 57 H C -1.051 174.181 175.328 -0.159 0.000 1.115 57 H CA -0.486 55.464 56.048 -0.162 0.000 1.219 57 H CB 1.777 31.387 29.762 -0.253 0.000 1.471 57 H HN 0.362 nan 8.280 nan 0.000 0.491 58 V N 4.766 124.597 119.914 -0.138 0.000 2.604 58 V HA 0.264 4.496 4.120 0.186 0.000 0.305 58 V C 0.056 175.923 176.094 -0.378 0.000 1.043 58 V CA -0.847 61.268 62.300 -0.308 0.000 0.888 58 V CB 2.655 34.164 31.823 -0.524 0.000 0.995 58 V HN 0.524 nan 8.190 nan 0.000 0.429 59 L N 5.127 126.208 121.223 -0.237 0.000 2.294 59 L HA 0.575 5.027 4.340 0.186 0.000 0.283 59 L C -1.665 175.209 176.870 0.008 0.000 1.015 59 L CA -0.631 54.141 54.840 -0.114 0.000 0.831 59 L CB 1.023 43.011 42.059 -0.118 0.000 1.217 59 L HN 0.842 nan 8.230 nan 0.000 0.420 60 Y N 6.835 127.126 120.300 -0.014 0.000 2.326 60 Y HA 0.512 5.174 4.550 0.186 0.000 0.331 60 Y C -0.610 175.443 175.900 0.256 0.000 0.962 60 Y CA -1.243 56.922 58.100 0.109 0.000 1.167 60 Y CB 1.305 39.822 38.460 0.094 0.000 1.148 60 Y HN 0.497 nan 8.280 nan 0.000 0.463 61 I N 4.025 124.654 120.570 0.098 0.000 2.354 61 I HA 0.881 5.162 4.170 0.186 0.000 0.286 61 I C -0.216 175.836 176.117 -0.108 0.000 1.007 61 I CA -0.750 60.602 61.300 0.087 0.000 1.167 61 I CB 1.120 39.169 38.000 0.081 0.000 1.320 61 I HN 0.720 nan 8.210 nan 0.000 0.458 62 A N 5.940 128.784 122.820 0.041 0.000 2.425 62 A HA 0.251 4.682 4.320 0.186 0.000 0.242 62 A C 1.234 178.797 177.584 -0.035 0.000 1.077 62 A CA -0.277 51.784 52.037 0.041 0.000 0.781 62 A CB 0.528 19.695 19.000 0.279 0.000 1.020 62 A HN 0.954 nan 8.150 nan 0.000 0.494 63 K N 0.396 120.783 120.400 -0.021 0.000 2.009 63 K HA -0.129 4.303 4.320 0.186 0.000 0.210 63 K C 0.218 176.805 176.600 -0.021 0.000 1.049 63 K CA 1.484 57.760 56.287 -0.017 0.000 0.929 63 K CB -0.095 32.404 32.500 -0.002 0.000 0.714 63 K HN 0.798 nan 8.250 nan 0.000 0.440 64 N N -0.556 118.145 118.700 0.001 0.000 2.453 64 N HA 0.282 5.134 4.740 0.186 0.000 0.290 64 N C -2.794 172.722 175.510 0.012 0.000 1.250 64 N CA -1.804 51.245 53.050 -0.003 0.000 0.815 64 N CB 1.287 39.780 38.487 0.011 0.000 1.381 64 N HN -0.222 nan 8.380 nan 0.000 0.510 65 P HA 0.021 nan 4.420 nan 0.000 0.264 65 P C -0.303 177.042 177.300 0.075 0.000 1.236 65 P CA 0.053 63.164 63.100 0.019 0.000 0.811 65 P CB 0.252 31.951 31.700 -0.001 0.000 0.840 66 V N 1.399 121.410 119.914 0.161 0.000 3.158 66 V HA 0.834 5.066 4.120 0.186 0.000 0.315 66 V C 0.064 176.307 176.094 0.249 0.000 1.148 66 V CA -0.820 61.577 62.300 0.162 0.000 1.042 66 V CB 1.831 33.725 31.823 0.119 0.000 1.101 66 V HN 0.449 nan 8.190 nan 0.000 0.448 67 T N -1.156 113.480 114.554 0.135 0.000 2.902 67 T HA 0.685 5.147 4.350 0.186 0.000 0.280 67 T C 1.298 176.052 174.700 0.091 0.000 0.992 67 T CA 0.092 62.274 62.100 0.136 0.000 1.015 67 T CB 1.332 70.237 68.868 0.061 0.000 1.044 67 T HN 1.670 nan 8.240 nan 0.000 0.520 68 A N 1.345 124.259 122.820 0.156 0.000 1.892 68 A HA -0.138 4.294 4.320 0.186 0.000 0.218 68 A C 1.841 179.380 177.584 -0.074 0.000 1.188 68 A CA 2.133 54.232 52.037 0.103 0.000 0.631 68 A CB -1.146 17.931 19.000 0.128 0.000 0.822 68 A HN 0.898 nan 8.150 nan 0.000 0.447 69 D N -0.445 119.927 120.400 -0.046 0.000 2.277 69 D HA -0.049 4.703 4.640 0.186 0.000 0.208 69 D C 2.312 178.547 176.300 -0.109 0.000 0.962 69 D CA 1.290 55.246 54.000 -0.073 0.000 0.865 69 D CB -0.302 40.476 40.800 -0.037 0.000 0.939 69 D HN 0.599 nan 8.370 nan 0.000 0.510 70 S N -0.257 115.377 115.700 -0.110 0.000 2.402 70 S HA -0.095 4.487 4.470 0.186 0.000 0.229 70 S C 2.046 176.539 174.600 -0.179 0.000 1.021 70 S CA 0.533 58.669 58.200 -0.108 0.000 0.974 70 S CB -0.511 62.653 63.200 -0.061 0.000 0.800 70 S HN 0.096 nan 8.310 nan 0.000 0.484 71 V N 1.979 121.706 119.914 -0.311 0.000 2.302 71 V HA 0.007 4.239 4.120 0.186 0.000 0.243 71 V C 2.880 178.751 176.094 -0.372 0.000 1.036 71 V CA 1.775 63.803 62.300 -0.454 0.000 1.020 71 V CB -0.732 30.611 31.823 -0.800 0.000 0.657 71 V HN 0.450 nan 8.190 nan 0.000 0.453 72 R N 0.167 120.483 120.500 -0.306 0.000 2.133 72 R HA -0.228 4.224 4.340 0.186 0.000 0.247 72 R C 2.226 178.397 176.300 -0.214 0.000 1.151 72 R CA 1.918 57.862 56.100 -0.260 0.000 0.971 72 R CB -0.102 30.100 30.300 -0.164 0.000 0.866 72 R HN 0.480 nan 8.270 nan 0.000 0.447 73 K N -0.562 119.741 120.400 -0.162 0.000 2.262 73 K HA -0.036 4.396 4.320 0.186 0.000 0.200 73 K C 1.929 178.463 176.600 -0.111 0.000 1.049 73 K CA 0.485 56.701 56.287 -0.117 0.000 0.979 73 K CB 0.100 32.551 32.500 -0.081 0.000 0.773 73 K HN 0.070 nan 8.250 nan 0.000 0.474 74 K N 1.042 121.365 120.400 -0.128 0.000 2.097 74 K HA -0.088 4.343 4.320 0.186 0.000 0.206 74 K C 1.808 178.347 176.600 -0.103 0.000 1.049 74 K CA 0.947 57.179 56.287 -0.092 0.000 0.933 74 K CB 0.186 32.639 32.500 -0.078 0.000 0.717 74 K HN 0.002 nan 8.250 nan 0.000 0.442 75 I N 1.239 121.695 120.570 -0.191 0.000 2.480 75 I HA -0.148 4.133 4.170 0.186 0.000 0.251 75 I C 1.907 177.932 176.117 -0.154 0.000 1.124 75 I CA 1.117 62.290 61.300 -0.213 0.000 1.444 75 I CB -0.650 37.071 38.000 -0.466 0.000 1.098 75 I HN 0.141 nan 8.210 nan 0.000 0.428 76 K N 0.581 120.892 120.400 -0.148 0.000 1.985 76 K HA -0.140 4.292 4.320 0.186 0.000 0.210 76 K C 1.563 178.128 176.600 -0.057 0.000 1.047 76 K CA 1.153 57.381 56.287 -0.097 0.000 0.932 76 K CB -0.329 32.118 32.500 -0.088 0.000 0.716 76 K HN 0.077 nan 8.250 nan 0.000 0.439 77 L N 1.504 122.696 121.223 -0.051 0.000 2.834 77 L HA -0.073 4.379 4.340 0.186 0.000 0.252 77 L C 1.434 178.295 176.870 -0.015 0.000 1.152 77 L CA 0.915 55.738 54.840 -0.029 0.000 0.898 77 L CB -0.304 41.739 42.059 -0.027 0.000 1.078 77 L HN 0.287 nan 8.230 nan 0.000 0.439 78 L N -2.292 118.922 121.223 -0.015 0.000 3.154 78 L HA 0.228 4.679 4.340 0.186 0.000 0.280 78 L C 1.020 177.906 176.870 0.027 0.000 1.134 78 L CA 0.627 55.472 54.840 0.009 0.000 1.037 78 L CB 0.513 42.580 42.059 0.013 0.000 1.571 78 L HN 0.231 nan 8.230 nan 0.000 0.576 79 L N -0.305 120.926 121.223 0.013 0.000 3.327 79 L HA 0.464 4.916 4.340 0.186 0.000 0.299 79 L C 0.296 177.178 176.870 0.021 0.000 1.201 79 L CA 0.453 55.317 54.840 0.039 0.000 1.059 79 L CB 1.349 43.436 42.059 0.047 0.000 1.488 79 L HN 0.278 nan 8.230 nan 0.000 0.609 80 G N 0.658 109.457 108.800 -0.002 0.000 2.592 80 G HA2 -0.147 3.924 3.960 0.186 0.000 0.685 80 G HA3 -0.147 3.924 3.960 0.186 0.000 0.685 80 G C -0.134 174.754 174.900 -0.021 0.000 1.278 80 G CA -0.461 44.636 45.100 -0.005 0.000 0.822 80 G HN 0.084 nan 8.290 nan 0.000 0.652 81 E N -0.283 119.905 120.200 -0.020 0.000 2.463 81 E HA -0.035 4.427 4.350 0.186 0.000 0.201 81 E C 1.817 178.401 176.600 -0.026 0.000 1.045 81 E CA 1.090 57.473 56.400 -0.029 0.000 0.872 81 E CB 0.039 29.725 29.700 -0.024 0.000 0.797 81 E HN 0.392 nan 8.360 nan 0.000 0.538 82 K N -0.435 119.956 120.400 -0.015 0.000 2.414 82 K HA 0.068 4.500 4.320 0.186 0.000 0.204 82 K C 1.277 177.891 176.600 0.025 0.000 1.026 82 K CA 0.346 56.631 56.287 -0.004 0.000 1.108 82 K CB 0.503 32.998 32.500 -0.008 0.000 0.855 82 K HN 0.052 nan 8.250 nan 0.000 0.517 83 S N -0.050 115.659 115.700 0.013 0.000 2.406 83 S HA 0.045 4.627 4.470 0.186 0.000 0.224 83 S C 0.733 175.365 174.600 0.053 0.000 1.030 83 S CA 0.068 58.291 58.200 0.038 0.000 0.958 83 S CB -0.130 63.063 63.200 -0.011 0.000 0.811 83 S HN 0.094 nan 8.310 nan 0.000 0.489 84 L N -1.330 119.875 121.223 -0.029 0.000 2.223 84 L HA 0.985 5.436 4.340 0.186 0.000 0.243 84 L C 0.481 177.342 176.870 -0.016 0.000 1.105 84 L CA -0.735 54.095 54.840 -0.018 0.000 0.943 84 L CB 0.347 42.314 42.059 -0.152 0.000 1.542 84 L HN 0.118 nan 8.230 nan 0.000 0.437 85 A N -0.917 121.902 122.820 -0.002 0.000 2.442 85 A HA 0.330 4.762 4.320 0.186 0.000 0.158 85 A C 0.447 178.033 177.584 0.003 0.000 1.759 85 A CA 0.122 52.154 52.037 -0.009 0.000 1.304 85 A CB 0.159 19.169 19.000 0.016 0.000 1.570 85 A HN 0.623 nan 8.150 nan 0.000 0.440 86 M N 2.270 121.889 119.600 0.033 0.000 2.385 86 M HA 0.489 5.081 4.480 0.186 0.000 0.346 86 M C -1.689 174.672 176.300 0.102 0.000 1.180 86 M CA -0.237 55.099 55.300 0.061 0.000 1.154 86 M CB 0.695 33.341 32.600 0.077 0.000 1.251 86 M HN -0.044 nan 8.290 nan 0.000 0.430 87 V N 4.972 124.944 119.914 0.096 0.000 2.318 87 V HA 0.291 4.523 4.120 0.186 0.000 0.271 87 V C -0.355 175.846 176.094 0.179 0.000 1.030 87 V CA -0.489 61.915 62.300 0.173 0.000 0.844 87 V CB 1.299 33.181 31.823 0.097 0.000 1.015 87 V HN 0.748 nan 8.190 nan 0.000 0.460 88 Q N 2.718 122.623 119.800 0.175 0.000 2.221 88 Q HA 0.581 5.033 4.340 0.186 0.000 0.242 88 Q C -0.308 175.791 176.000 0.164 0.000 0.940 88 Q CA -0.412 55.469 55.803 0.129 0.000 0.896 88 Q CB 2.212 30.985 28.738 0.058 0.000 1.226 88 Q HN 0.566 nan 8.270 nan 0.000 0.463 89 V N 1.822 121.787 119.914 0.085 0.000 2.439 89 V HA 0.397 4.629 4.120 0.186 0.000 0.282 89 V C -0.721 175.330 176.094 -0.072 0.000 1.039 89 V CA -0.640 61.635 62.300 -0.041 0.000 0.913 89 V CB 1.283 33.042 31.823 -0.108 0.000 0.983 89 V HN 0.592 nan 8.190 nan 0.000 0.460 90 V N 7.928 127.781 119.914 -0.102 0.000 2.488 90 V HA 0.196 4.428 4.120 0.186 0.000 0.277 90 V C 0.787 176.844 176.094 -0.062 0.000 1.046 90 V CA -0.012 62.251 62.300 -0.061 0.000 0.986 90 V CB 1.246 33.054 31.823 -0.025 0.000 0.989 90 V HN 0.947 nan 8.190 nan 0.000 0.475 91 L N 3.299 124.481 121.223 -0.068 0.000 2.357 91 L HA 0.342 4.794 4.340 0.186 0.000 0.211 91 L C 0.935 177.749 176.870 -0.093 0.000 1.075 91 L CA 0.642 55.447 54.840 -0.059 0.000 0.830 91 L CB -0.324 41.710 42.059 -0.041 0.000 0.996 91 L HN 0.613 nan 8.230 nan 0.000 0.467 92 N N -0.332 118.304 118.700 -0.107 0.000 2.617 92 N HA 0.208 5.060 4.740 0.186 0.000 0.263 92 N C 0.566 175.993 175.510 -0.139 0.000 1.074 92 N CA -0.179 52.802 53.050 -0.115 0.000 0.841 92 N CB 1.432 39.887 38.487 -0.053 0.000 1.221 92 N HN -0.152 nan 8.380 nan 0.000 0.529 93 V N 2.495 122.246 119.914 -0.271 0.000 2.332 93 V HA -0.192 4.040 4.120 0.186 0.000 0.248 93 V C 2.208 178.301 176.094 -0.002 0.000 1.055 93 V CA 1.768 63.930 62.300 -0.229 0.000 1.038 93 V CB -0.488 31.060 31.823 -0.459 0.000 0.651 93 V HN 0.703 nan 8.190 nan 0.000 0.450 94 E N 0.561 120.757 120.200 -0.006 0.000 2.085 94 E HA -0.305 4.157 4.350 0.186 0.000 0.194 94 E C 2.119 178.789 176.600 0.116 0.000 0.994 94 E CA 1.797 58.233 56.400 0.059 0.000 0.801 94 E CB -0.145 29.565 29.700 0.017 0.000 0.743 94 E HN 0.712 nan 8.360 nan 0.000 0.453 95 N N -0.150 118.590 118.700 0.067 0.000 2.188 95 N HA -0.194 4.658 4.740 0.186 0.000 0.184 95 N C 1.833 177.412 175.510 0.116 0.000 1.018 95 N CA 1.356 54.457 53.050 0.085 0.000 0.858 95 N CB -0.091 38.423 38.487 0.045 0.000 0.989 95 N HN 0.081 nan 8.380 nan 0.000 0.426 96 M N -0.815 118.831 119.600 0.077 0.000 2.229 96 M HA -0.030 4.561 4.480 0.186 0.000 0.264 96 M C 1.580 177.954 176.300 0.125 0.000 1.063 96 M CA 1.274 56.608 55.300 0.056 0.000 1.114 96 M CB -0.525 32.065 32.600 -0.016 0.000 1.387 96 M HN 0.371 nan 8.290 nan 0.000 0.420 97 Y N -0.372 119.963 120.300 0.058 0.000 2.314 97 Y HA -0.021 4.641 4.550 0.187 0.000 0.293 97 Y C 1.498 177.435 175.900 0.061 0.000 1.129 97 Y CA 1.467 59.609 58.100 0.070 0.000 1.201 97 Y CB 0.008 38.559 38.460 0.152 0.000 0.999 97 Y HN 0.226 nan 8.280 nan 0.000 0.541 98 L N -1.098 120.275 121.223 0.250 0.000 2.313 98 L HA -0.166 4.286 4.340 0.186 0.000 0.214 98 L C 1.864 178.773 176.870 0.066 0.000 1.119 98 L CA 0.870 55.803 54.840 0.153 0.000 0.809 98 L CB -0.492 41.663 42.059 0.159 0.000 0.933 98 L HN 0.283 nan 8.230 nan 0.000 0.449 99 Y N 0.483 120.756 120.300 -0.046 0.000 2.373 99 Y HA -0.112 4.549 4.550 0.186 0.000 0.293 99 Y C 2.180 177.952 175.900 -0.214 0.000 1.129 99 Y CA 0.949 58.988 58.100 -0.101 0.000 1.226 99 Y CB -0.021 38.361 38.460 -0.130 0.000 1.000 99 Y HN 0.028 nan 8.280 nan 0.000 0.549 100 L N -0.370 120.803 121.223 -0.084 0.000 2.263 100 L HA -0.224 4.228 4.340 0.186 0.000 0.216 100 L C 1.491 178.250 176.870 -0.186 0.000 1.111 100 L CA 1.935 56.677 54.840 -0.163 0.000 0.773 100 L CB -0.843 41.049 42.059 -0.278 0.000 0.906 100 L HN 0.355 nan 8.230 nan 0.000 0.439 101 T N -6.112 108.325 114.554 -0.194 0.000 3.182 101 T HA 0.177 4.639 4.350 0.186 0.000 0.277 101 T C 0.360 175.032 174.700 -0.047 0.000 1.013 101 T CA -0.431 61.600 62.100 -0.115 0.000 0.900 101 T CB -0.179 68.653 68.868 -0.060 0.000 1.098 101 T HN 0.326 nan 8.240 nan 0.000 0.543 102 H N 1.293 120.266 119.070 -0.161 0.000 2.822 102 H HA -0.146 4.521 4.556 0.186 0.000 0.295 102 H C 0.522 175.773 175.328 -0.128 0.000 1.151 102 H CA 1.094 56.999 56.048 -0.238 0.000 1.151 102 H CB -1.310 28.373 29.762 -0.132 0.000 1.343 102 H HN 0.569 nan 8.280 nan 0.000 0.382 103 E N 0.395 120.599 120.200 0.007 0.000 2.437 103 E HA 0.103 4.565 4.350 0.186 0.000 0.195 103 E C 0.434 177.064 176.600 0.049 0.000 1.029 103 E CA 0.368 56.783 56.400 0.026 0.000 0.948 103 E CB 0.603 30.318 29.700 0.024 0.000 1.082 103 E HN 0.445 nan 8.360 nan 0.000 0.456 104 S N -0.520 115.218 115.700 0.064 0.000 2.730 104 S HA 0.312 4.893 4.470 0.186 0.000 0.284 104 S C 0.971 175.623 174.600 0.087 0.000 1.153 104 S CA -0.820 57.438 58.200 0.097 0.000 0.995 104 S CB 2.109 65.405 63.200 0.161 0.000 1.058 104 S HN -0.058 nan 8.310 nan 0.000 0.552 105 K N 0.766 121.216 120.400 0.084 0.000 2.032 105 K HA -0.155 4.276 4.320 0.186 0.000 0.209 105 K C 1.742 178.390 176.600 0.080 0.000 1.048 105 K CA 2.006 58.334 56.287 0.068 0.000 0.927 105 K CB -0.426 32.107 32.500 0.056 0.000 0.712 105 K HN 0.798 nan 8.250 nan 0.000 0.441 106 D N 0.732 121.199 120.400 0.112 0.000 2.087 106 D HA -0.210 4.542 4.640 0.186 0.000 0.192 106 D C 1.766 178.149 176.300 0.139 0.000 0.993 106 D CA 1.739 55.819 54.000 0.134 0.000 0.828 106 D CB -0.648 40.254 40.800 0.171 0.000 0.968 106 D HN 0.180 nan 8.370 nan 0.000 0.448 107 A N 0.479 123.396 122.820 0.162 0.000 1.930 107 A HA -0.004 4.427 4.320 0.186 0.000 0.217 107 A C 2.564 180.169 177.584 0.034 0.000 1.175 107 A CA 0.934 53.029 52.037 0.097 0.000 0.627 107 A CB -0.803 18.219 19.000 0.037 0.000 0.815 107 A HN 0.276 nan 8.150 nan 0.000 0.443 108 I N -0.323 120.271 120.570 0.039 0.000 2.361 108 I HA -0.242 4.040 4.170 0.186 0.000 0.251 108 I C 2.739 178.865 176.117 0.016 0.000 1.133 108 I CA 1.036 62.347 61.300 0.018 0.000 1.413 108 I CB -0.144 37.870 38.000 0.023 0.000 1.073 108 I HN 0.348 nan 8.210 nan 0.000 0.424 109 A N 0.035 122.872 122.820 0.029 0.000 2.072 109 A HA -0.058 4.374 4.320 0.186 0.000 0.216 109 A C 2.084 179.683 177.584 0.025 0.000 1.156 109 A CA 0.822 52.875 52.037 0.027 0.000 0.701 109 A CB -0.194 18.826 19.000 0.034 0.000 0.816 109 A HN 0.263 nan 8.150 nan 0.000 0.458 110 K N -0.594 119.823 120.400 0.029 0.000 2.417 110 K HA 0.125 4.557 4.320 0.186 0.000 0.196 110 K C -0.190 176.407 176.600 -0.006 0.000 1.023 110 K CA -0.049 56.253 56.287 0.024 0.000 1.122 110 K CB 0.059 32.588 32.500 0.048 0.000 0.850 110 K HN 0.349 nan 8.250 nan 0.000 0.521 111 K N 1.258 121.649 120.400 -0.015 0.000 3.069 111 K HA -0.204 4.228 4.320 0.186 0.000 0.267 111 K C -0.905 175.655 176.600 -0.067 0.000 1.082 111 K CA 0.774 57.043 56.287 -0.029 0.000 0.782 111 K CB -0.916 31.577 32.500 -0.012 0.000 1.230 111 K HN 0.181 nan 8.250 nan 0.000 0.488 112 K N 0.631 120.950 120.400 -0.134 0.000 2.219 112 K HA 0.051 4.483 4.320 0.186 0.000 0.258 112 K C 0.376 176.834 176.600 -0.236 0.000 1.008 112 K CA -0.558 55.554 56.287 -0.292 0.000 0.928 112 K CB 0.404 32.477 32.500 -0.712 0.000 0.983 112 K HN 0.178 nan 8.250 nan 0.000 0.484 113 H N 2.800 121.682 119.070 -0.313 0.000 3.215 113 H HA 0.014 4.682 4.556 0.187 0.000 0.253 113 H C -0.634 174.554 175.328 -0.233 0.000 1.102 113 H CA -0.354 55.539 56.048 -0.258 0.000 1.482 113 H CB -0.008 29.566 29.762 -0.314 0.000 1.542 113 H HN 0.142 nan 8.280 nan 0.000 0.498 114 V N 7.435 127.053 119.914 -0.494 0.000 2.599 114 V HA -0.120 4.111 4.120 0.186 0.000 0.300 114 V C 0.021 175.770 176.094 -0.574 0.000 1.034 114 V CA 0.623 62.720 62.300 -0.338 0.000 1.115 114 V CB -0.491 31.204 31.823 -0.213 0.000 0.934 114 V HN 0.577 nan 8.190 nan 0.000 0.485 115 Y N 1.452 121.570 120.300 -0.303 0.000 2.565 115 Y HA 0.377 5.039 4.550 0.186 0.000 0.325 115 Y C 0.597 176.401 175.900 -0.161 0.000 1.221 115 Y CA -1.035 56.908 58.100 -0.263 0.000 1.316 115 Y CB 0.598 38.909 38.460 -0.250 0.000 1.404 115 Y HN 0.516 nan 8.280 nan 0.000 0.527 116 D N 1.268 121.718 120.400 0.084 0.000 2.339 116 D HA 0.036 4.787 4.640 0.186 0.000 0.256 116 D C 0.626 176.943 176.300 0.028 0.000 1.214 116 D CA -0.145 53.876 54.000 0.035 0.000 0.877 116 D CB 0.833 41.656 40.800 0.038 0.000 1.111 116 D HN 0.663 nan 8.370 nan 0.000 0.478 117 K N 2.821 123.227 120.400 0.011 0.000 2.442 117 K HA -0.088 4.344 4.320 0.186 0.000 0.198 117 K C 1.288 177.894 176.600 0.010 0.000 1.044 117 K CA 0.894 57.181 56.287 0.000 0.000 0.948 117 K CB 0.056 32.570 32.500 0.023 0.000 0.762 117 K HN 0.218 nan 8.250 nan 0.000 0.472 118 A N 1.574 124.405 122.820 0.019 0.000 2.119 118 A HA -0.079 4.353 4.320 0.186 0.000 0.216 118 A C 1.291 178.887 177.584 0.019 0.000 1.152 118 A CA 1.111 53.161 52.037 0.022 0.000 0.708 118 A CB -0.068 18.945 19.000 0.021 0.000 0.805 118 A HN 0.309 nan 8.150 nan 0.000 0.460 119 D N -0.271 120.141 120.400 0.020 0.000 2.354 119 D HA 0.125 4.877 4.640 0.186 0.000 0.209 119 D C 0.518 176.818 176.300 0.000 0.000 1.015 119 D CA 0.039 54.056 54.000 0.028 0.000 0.867 119 D CB 0.047 40.883 40.800 0.059 0.000 0.933 119 D HN 0.407 nan 8.370 nan 0.000 0.520 120 I N 1.925 122.475 120.570 -0.034 0.000 2.826 120 I HA -0.120 4.161 4.170 0.186 0.000 0.295 120 I C 0.572 176.655 176.117 -0.057 0.000 1.213 120 I CA 0.856 62.108 61.300 -0.081 0.000 1.436 120 I CB 0.284 38.210 38.000 -0.123 0.000 1.348 120 I HN -0.368 nan 8.210 nan 0.000 0.570 121 K N 7.489 127.837 120.400 -0.087 0.000 2.274 121 K HA 0.585 5.017 4.320 0.186 0.000 0.262 121 K C -1.180 175.368 176.600 -0.086 0.000 0.961 121 K CA -0.671 55.566 56.287 -0.084 0.000 0.833 121 K CB 1.904 34.329 32.500 -0.125 0.000 1.102 121 K HN 0.418 nan 8.250 nan 0.000 0.436 122 L N 4.646 125.851 121.223 -0.030 0.000 2.277 122 L HA 0.364 4.816 4.340 0.186 0.000 0.284 122 L C -0.314 176.565 176.870 0.015 0.000 1.028 122 L CA -0.859 53.994 54.840 0.022 0.000 0.835 122 L CB 0.460 42.597 42.059 0.130 0.000 1.215 122 L HN 0.381 nan 8.230 nan 0.000 0.425 123 I N 3.463 124.032 120.570 -0.001 0.000 2.472 123 I HA 0.143 4.425 4.170 0.186 0.000 0.290 123 I C 0.904 177.059 176.117 0.063 0.000 1.016 123 I CA -0.153 61.147 61.300 -0.000 0.000 1.348 123 I CB 0.798 38.784 38.000 -0.024 0.000 1.417 123 I HN 0.681 nan 8.210 nan 0.000 0.521 124 N N 4.414 123.136 118.700 0.037 0.000 2.708 124 N HA -0.278 4.573 4.740 0.186 0.000 0.249 124 N C -0.076 175.476 175.510 0.070 0.000 1.097 124 N CA 1.133 54.211 53.050 0.045 0.000 0.710 124 N CB -1.219 37.291 38.487 0.039 0.000 1.032 124 N HN 0.831 nan 8.380 nan 0.000 0.551 125 N N -2.483 116.265 118.700 0.080 0.000 2.815 125 N HA -0.229 4.623 4.740 0.186 0.000 0.249 125 N C -0.304 175.260 175.510 0.091 0.000 1.114 125 N CA 0.686 53.776 53.050 0.065 0.000 0.717 125 N CB -1.531 36.965 38.487 0.016 0.000 1.074 125 N HN 0.458 nan 8.380 nan 0.000 0.555 126 F N 1.581 121.546 119.950 0.025 0.000 2.629 126 F HA 0.090 4.729 4.527 0.186 0.000 0.377 126 F C 0.706 176.495 175.800 -0.018 0.000 1.101 126 F CA 0.618 58.650 58.000 0.053 0.000 1.301 126 F CB 0.461 39.534 39.000 0.121 0.000 1.062 126 F HN 0.120 nan 8.300 nan 0.000 0.583 127 D N 5.886 126.013 120.400 -0.456 0.000 2.602 127 D HA 0.114 4.866 4.640 0.186 0.000 0.245 127 D C 0.445 176.347 176.300 -0.663 0.000 1.325 127 D CA -0.511 53.285 54.000 -0.340 0.000 0.952 127 D CB 0.923 41.548 40.800 -0.292 0.000 1.317 127 D HN 0.430 nan 8.370 nan 0.000 0.577 128 I N 3.068 123.361 120.570 -0.461 0.000 2.530 128 I HA -0.175 4.107 4.170 0.186 0.000 0.257 128 I C 1.166 177.013 176.117 -0.451 0.000 1.179 128 I CA 1.514 62.503 61.300 -0.518 0.000 1.440 128 I CB -0.064 37.411 38.000 -0.875 0.000 1.087 128 I HN 0.403 nan 8.210 nan 0.000 0.440 129 D N 0.827 120.992 120.400 -0.391 0.000 2.123 129 D HA -0.233 4.518 4.640 0.186 0.000 0.196 129 D C 2.147 178.235 176.300 -0.352 0.000 0.992 129 D CA 1.596 55.420 54.000 -0.293 0.000 0.833 129 D CB -0.315 40.359 40.800 -0.210 0.000 0.954 129 D HN 0.563 nan 8.370 nan 0.000 0.455 130 R N -0.502 119.650 120.500 -0.580 0.000 2.339 130 R HA -0.063 4.388 4.340 0.186 0.000 0.199 130 R C 0.601 176.601 176.300 -0.500 0.000 1.018 130 R CA 0.850 56.605 56.100 -0.574 0.000 1.036 130 R CB -0.256 29.681 30.300 -0.605 0.000 0.899 130 R HN 0.195 nan 8.270 nan 0.000 0.473 131 Y N -0.176 120.014 120.300 -0.183 0.000 2.453 131 Y HA 0.221 4.884 4.550 0.187 0.000 0.247 131 Y C 0.439 176.258 175.900 -0.135 0.000 1.124 131 Y CA -1.217 56.790 58.100 -0.154 0.000 1.243 131 Y CB 1.095 39.432 38.460 -0.204 0.000 1.213 131 Y HN 0.015 nan 8.280 nan 0.000 0.523 132 V N -0.348 119.558 119.914 -0.013 0.000 2.217 132 V HA 0.458 4.690 4.120 0.186 0.000 0.264 132 V C 0.419 176.500 176.094 -0.022 0.000 1.107 132 V CA -0.599 61.688 62.300 -0.022 0.000 0.913 132 V CB -0.108 31.690 31.823 -0.042 0.000 1.153 132 V HN 0.207 nan 8.190 nan 0.000 0.469 133 T N 4.413 118.964 114.554 -0.004 0.000 2.770 133 T HA 0.729 5.191 4.350 0.186 0.000 0.281 133 T C -0.215 174.484 174.700 -0.002 0.000 0.981 133 T CA -0.294 61.805 62.100 -0.003 0.000 0.955 133 T CB 1.244 70.117 68.868 0.008 0.000 1.060 133 T HN 0.870 nan 8.240 nan 0.000 0.531 134 L N -0.206 121.017 121.223 0.001 0.000 2.341 134 L HA 0.696 5.148 4.340 0.186 0.000 0.267 134 L C -0.522 176.350 176.870 0.002 0.000 1.009 134 L CA -1.292 53.549 54.840 0.003 0.000 0.819 134 L CB 0.395 42.458 42.059 0.007 0.000 1.323 134 L HN 0.434 nan 8.230 nan 0.000 0.425 135 D N 0.511 120.913 120.400 0.003 0.000 2.515 135 D HA -0.008 4.744 4.640 0.186 0.000 0.232 135 D C 1.419 177.718 176.300 -0.001 0.000 1.157 135 D CA 0.032 54.033 54.000 0.001 0.000 0.871 135 D CB 1.117 41.919 40.800 0.003 0.000 1.200 135 D HN 0.420 nan 8.370 nan 0.000 0.466 136 V N 2.146 122.057 119.914 -0.005 0.000 2.287 136 V HA -0.265 3.967 4.120 0.186 0.000 0.248 136 V C 2.208 178.294 176.094 -0.012 0.000 1.053 136 V CA 1.784 64.077 62.300 -0.012 0.000 1.027 136 V CB -0.366 31.448 31.823 -0.015 0.000 0.646 136 V HN 0.526 nan 8.190 nan 0.000 0.447 137 E N 0.077 120.274 120.200 -0.005 0.000 2.058 137 E HA -0.275 4.187 4.350 0.186 0.000 0.194 137 E C 2.022 178.624 176.600 0.005 0.000 0.997 137 E CA 1.452 57.852 56.400 -0.001 0.000 0.801 137 E CB -0.551 29.151 29.700 0.003 0.000 0.746 137 E HN 0.695 nan 8.360 nan 0.000 0.450 138 E N 1.096 121.301 120.200 0.008 0.000 2.070 138 E HA -0.230 4.232 4.350 0.186 0.000 0.197 138 E C 2.163 178.775 176.600 0.020 0.000 1.004 138 E CA 1.438 57.847 56.400 0.016 0.000 0.805 138 E CB -0.165 29.544 29.700 0.015 0.000 0.744 138 E HN 0.203 nan 8.360 nan 0.000 0.451 139 K N 0.302 120.708 120.400 0.009 0.000 2.044 139 K HA -0.183 4.249 4.320 0.186 0.000 0.210 139 K C 2.159 178.771 176.600 0.020 0.000 1.049 139 K CA 2.130 58.423 56.287 0.010 0.000 0.927 139 K CB -0.110 32.378 32.500 -0.019 0.000 0.713 139 K HN 0.104 nan 8.250 nan 0.000 0.443 140 T N 0.441 114.993 114.554 -0.005 0.000 2.720 140 T HA -0.187 4.275 4.350 0.186 0.000 0.268 140 T C 1.713 176.446 174.700 0.054 0.000 1.037 140 T CA 1.624 63.725 62.100 0.003 0.000 1.144 140 T CB -0.301 68.557 68.868 -0.016 0.000 0.864 140 T HN 0.430 nan 8.240 nan 0.000 0.444 141 E N 0.879 121.102 120.200 0.039 0.000 2.038 141 E HA -0.111 4.350 4.350 0.186 0.000 0.195 141 E C 2.191 178.820 176.600 0.049 0.000 1.000 141 E CA 0.996 57.421 56.400 0.041 0.000 0.803 141 E CB -0.263 29.457 29.700 0.032 0.000 0.750 141 E HN 0.430 nan 8.360 nan 0.000 0.448 142 L N 0.037 121.294 121.223 0.057 0.000 2.042 142 L HA -0.180 4.272 4.340 0.186 0.000 0.210 142 L C 2.485 179.380 176.870 0.041 0.000 1.076 142 L CA 1.047 55.917 54.840 0.051 0.000 0.749 142 L CB -0.471 41.623 42.059 0.059 0.000 0.893 142 L HN 0.246 nan 8.230 nan 0.000 0.432 143 F N 1.130 121.026 119.950 -0.091 0.000 2.120 143 F HA -0.274 4.370 4.527 0.195 0.000 0.300 143 F C 2.204 177.900 175.800 -0.173 0.000 1.095 143 F CA 1.877 59.785 58.000 -0.154 0.000 1.249 143 F CB -0.437 38.440 39.000 -0.205 0.000 0.995 143 F HN 0.137 nan 8.300 nan 0.000 0.480 144 N N -0.625 118.057 118.700 -0.030 0.000 2.396 144 N HA -0.114 4.738 4.740 0.186 0.000 0.180 144 N C 1.779 177.206 175.510 -0.139 0.000 1.028 144 N CA 0.906 53.897 53.050 -0.098 0.000 0.893 144 N CB 0.122 38.608 38.487 -0.001 0.000 0.967 144 N HN 0.169 nan 8.380 nan 0.000 0.440 145 V N 0.617 120.467 119.914 -0.107 0.000 2.379 145 V HA -0.137 4.095 4.120 0.186 0.000 0.245 145 V C 2.239 178.204 176.094 -0.216 0.000 1.044 145 V CA 1.067 63.307 62.300 -0.100 0.000 1.036 145 V CB -0.237 31.572 31.823 -0.024 0.000 0.664 145 V HN 0.091 nan 8.190 nan 0.000 0.453 146 V N -0.307 119.440 119.914 -0.279 0.000 2.469 146 V HA -0.229 4.003 4.120 0.186 0.000 0.251 146 V C 2.360 178.192 176.094 -0.438 0.000 1.064 146 V CA 1.689 63.768 62.300 -0.368 0.000 1.066 146 V CB -0.519 31.053 31.823 -0.417 0.000 0.667 146 V HN 0.383 nan 8.190 nan 0.000 0.461 147 V N 1.027 120.649 119.914 -0.486 0.000 2.216 147 V HA -0.249 3.982 4.120 0.186 0.000 0.243 147 V C 2.768 178.712 176.094 -0.250 0.000 1.044 147 V CA 2.482 64.547 62.300 -0.391 0.000 0.995 147 V CB -0.805 30.812 31.823 -0.343 0.000 0.633 147 V HN 0.783 nan 8.190 nan 0.000 0.446 148 S N -0.239 115.347 115.700 -0.190 0.000 2.407 148 S HA -0.248 4.334 4.470 0.186 0.000 0.235 148 S C 1.958 176.458 174.600 -0.166 0.000 1.036 148 S CA 1.994 60.110 58.200 -0.139 0.000 1.013 148 S CB -0.787 62.361 63.200 -0.087 0.000 0.820 148 S HN 0.451 nan 8.310 nan 0.000 0.476 149 L N 0.448 121.525 121.223 -0.244 0.000 2.056 149 L HA 0.065 4.517 4.340 0.186 0.000 0.207 149 L C 2.541 179.269 176.870 -0.236 0.000 1.078 149 L CA 1.352 56.008 54.840 -0.307 0.000 0.749 149 L CB -0.355 41.380 42.059 -0.541 0.000 0.901 149 L HN 0.327 nan 8.230 nan 0.000 0.433 150 I N -1.194 119.226 120.570 -0.249 0.000 2.439 150 I HA -0.231 4.051 4.170 0.186 0.000 0.251 150 I C 2.608 178.661 176.117 -0.106 0.000 1.139 150 I CA 0.826 62.019 61.300 -0.178 0.000 1.438 150 I CB -0.246 37.597 38.000 -0.261 0.000 1.085 150 I HN 0.166 nan 8.210 nan 0.000 0.427 151 R N 0.953 121.378 120.500 -0.125 0.000 2.082 151 R HA -0.146 4.306 4.340 0.186 0.000 0.228 151 R C 2.529 178.763 176.300 -0.110 0.000 1.140 151 R CA 1.650 57.692 56.100 -0.096 0.000 0.920 151 R CB -0.781 29.461 30.300 -0.097 0.000 0.828 151 R HN 0.323 nan 8.270 nan 0.000 0.430 152 A N 0.837 123.557 122.820 -0.165 0.000 1.881 152 A HA -0.218 4.214 4.320 0.186 0.000 0.219 152 A C 1.726 179.065 177.584 -0.409 0.000 1.215 152 A CA 1.741 53.583 52.037 -0.326 0.000 0.648 152 A CB -0.928 17.798 19.000 -0.457 0.000 0.832 152 A HN 0.503 nan 8.150 nan 0.000 0.455 153 Y N -0.129 120.117 120.300 -0.090 0.000 2.468 153 Y HA 0.218 4.870 4.550 0.171 0.000 0.268 153 Y C 0.916 176.807 175.900 -0.015 0.000 1.177 153 Y CA 0.465 58.548 58.100 -0.028 0.000 1.265 153 Y CB -0.456 38.004 38.460 -0.001 0.000 1.103 153 Y HN 0.278 nan 8.280 nan 0.000 0.522 154 T N 0.918 115.509 114.554 0.062 0.000 3.720 154 T HA -0.239 4.222 4.350 0.186 0.000 0.381 154 T C -0.103 174.657 174.700 0.100 0.000 0.763 154 T CA 0.208 62.342 62.100 0.056 0.000 1.957 154 T CB -2.134 66.755 68.868 0.035 0.000 1.767 154 T HN 0.244 nan 8.240 nan 0.000 0.743 155 L N 0.884 122.176 121.223 0.114 0.000 2.418 155 L HA 0.178 4.630 4.340 0.186 0.000 0.274 155 L C 1.834 178.856 176.870 0.254 0.000 1.135 155 L CA -0.022 54.912 54.840 0.158 0.000 0.870 155 L CB 0.472 42.607 42.059 0.128 0.000 1.154 155 L HN 0.314 nan 8.230 nan 0.000 0.462 156 Q N 2.439 122.345 119.800 0.177 0.000 2.432 156 Q HA 0.013 4.465 4.340 0.186 0.000 0.205 156 Q C -0.408 175.581 176.000 -0.018 0.000 0.945 156 Q CA 0.368 56.274 55.803 0.172 0.000 0.924 156 Q CB 0.209 29.011 28.738 0.105 0.000 1.016 156 Q HN 0.883 nan 8.270 nan 0.000 0.503 157 N N -2.364 116.028 118.700 -0.513 0.000 3.521 157 N HA -0.024 4.828 4.740 0.186 0.000 0.228 157 N C -0.397 174.316 175.510 -1.328 0.000 1.328 157 N CA -0.555 51.565 53.050 -1.550 0.000 0.907 157 N CB -0.168 37.931 38.487 -0.647 0.000 1.487 157 N HN -0.053 nan 8.380 nan 0.000 0.503 158 I N -0.022 119.790 120.570 -1.263 0.000 2.700 158 I HA -0.048 4.234 4.170 0.186 0.000 0.261 158 I C 0.702 176.723 176.117 -0.160 0.000 1.219 158 I CA 1.099 62.128 61.300 -0.452 0.000 1.463 158 I CB -0.148 37.703 38.000 -0.249 0.000 1.092 158 I HN 0.587 nan 8.210 nan 0.000 0.452 159 F N 0.643 120.446 119.950 -0.245 0.000 2.128 159 F HA -0.216 4.416 4.527 0.175 0.000 0.295 159 F C 2.165 177.968 175.800 0.005 0.000 1.100 159 F CA 0.634 58.624 58.000 -0.017 0.000 1.260 159 F CB -0.216 38.785 39.000 0.001 0.000 1.009 159 F HN 0.102 nan 8.300 nan 0.000 0.476 160 D N 0.483 120.976 120.400 0.154 0.000 2.182 160 D HA -0.181 4.571 4.640 0.186 0.000 0.201 160 D C 1.946 178.331 176.300 0.143 0.000 0.986 160 D CA 0.827 54.904 54.000 0.129 0.000 0.847 160 D CB -0.442 40.413 40.800 0.093 0.000 0.942 160 D HN 0.139 nan 8.370 nan 0.000 0.467 161 L N -0.319 120.962 121.223 0.097 0.000 2.027 161 L HA -0.166 4.285 4.340 0.186 0.000 0.206 161 L C 1.896 178.850 176.870 0.140 0.000 1.074 161 L CA 1.611 56.502 54.840 0.084 0.000 0.745 161 L CB -0.825 41.274 42.059 0.068 0.000 0.898 161 L HN -0.017 nan 8.230 nan 0.000 0.433 162 Y N 0.489 120.865 120.300 0.127 0.000 2.097 162 Y HA -0.245 4.414 4.550 0.181 0.000 0.282 162 Y C 2.578 178.510 175.900 0.053 0.000 1.152 162 Y CA 1.477 59.618 58.100 0.067 0.000 1.136 162 Y CB -1.136 37.320 38.460 -0.006 0.000 0.975 162 Y HN 0.278 nan 8.280 nan 0.000 0.498 163 D N -0.710 119.819 120.400 0.215 0.000 2.149 163 D HA -0.225 4.527 4.640 0.186 0.000 0.194 163 D C 2.096 178.460 176.300 0.107 0.000 1.001 163 D CA 1.280 55.346 54.000 0.111 0.000 0.849 163 D CB -0.725 40.129 40.800 0.090 0.000 0.939 163 D HN 0.298 nan 8.370 nan 0.000 0.449 164 F N 1.211 121.165 119.950 0.007 0.000 2.084 164 F HA -0.148 4.402 4.527 0.038 0.000 0.296 164 F C 2.134 177.914 175.800 -0.034 0.000 1.111 164 F CA 0.968 58.935 58.000 -0.055 0.000 1.224 164 F CB -0.150 38.783 39.000 -0.112 0.000 0.991 164 F HN -0.144 nan 8.300 nan 0.000 0.471 165 I N 0.500 121.292 120.570 0.370 0.000 2.264 165 I HA -0.291 3.990 4.170 0.186 0.000 0.248 165 I C 2.080 178.254 176.117 0.094 0.000 1.111 165 I CA 1.427 62.878 61.300 0.251 0.000 1.382 165 I CB -1.467 36.677 38.000 0.241 0.000 1.060 165 I HN 0.183 nan 8.210 nan 0.000 0.418 166 D N 0.946 121.383 120.400 0.061 0.000 2.133 166 D HA -0.210 4.542 4.640 0.186 0.000 0.192 166 D C 2.146 178.420 176.300 -0.043 0.000 1.001 166 D CA 1.520 55.519 54.000 -0.002 0.000 0.844 166 D CB 0.077 40.866 40.800 -0.020 0.000 0.944 166 D HN 0.483 nan 8.370 nan 0.000 0.447 167 E N -0.223 119.914 120.200 -0.105 0.000 2.021 167 E HA -0.033 4.429 4.350 0.186 0.000 0.191 167 E C 1.312 177.826 176.600 -0.145 0.000 0.971 167 E CA 0.544 56.855 56.400 -0.147 0.000 0.825 167 E CB -0.092 29.470 29.700 -0.230 0.000 0.788 167 E HN 0.233 nan 8.360 nan 0.000 0.460 168 N N 0.578 119.123 118.700 -0.258 0.000 2.434 168 N HA 0.031 4.883 4.740 0.186 0.000 0.196 168 N C 1.222 176.791 175.510 0.098 0.000 1.183 168 N CA 0.414 53.377 53.050 -0.145 0.000 0.849 168 N CB 0.299 38.566 38.487 -0.367 0.000 0.992 168 N HN 0.145 nan 8.380 nan 0.000 0.460 169 G N 2.190 111.038 108.800 0.081 0.000 2.586 169 G HA2 -0.344 3.727 3.960 0.186 0.000 0.218 169 G HA3 -0.344 3.727 3.960 0.186 0.000 0.218 169 G C 1.259 176.252 174.900 0.155 0.000 1.216 169 G CA 0.885 46.083 45.100 0.164 0.000 0.786 169 G HN 0.403 nan 8.290 nan 0.000 0.583 170 E N 0.062 120.302 120.200 0.067 0.000 2.187 170 E HA -0.157 4.305 4.350 0.186 0.000 0.199 170 E C 2.616 179.221 176.600 0.008 0.000 1.004 170 E CA 1.599 58.020 56.400 0.036 0.000 0.813 170 E CB -0.616 29.086 29.700 0.004 0.000 0.736 170 E HN 0.462 nan 8.360 nan 0.000 0.468 171 T N 0.170 114.702 114.554 -0.037 0.000 2.759 171 T HA -0.186 4.276 4.350 0.186 0.000 0.269 171 T C 1.246 175.713 174.700 -0.389 0.000 1.042 171 T CA 1.467 63.425 62.100 -0.237 0.000 1.140 171 T CB -0.314 68.337 68.868 -0.362 0.000 0.864 171 T HN 0.304 nan 8.240 nan 0.000 0.455 172 Y N 0.540 120.880 120.300 0.067 0.000 2.478 172 Y HA 0.455 5.117 4.550 0.186 0.000 0.261 172 Y C 1.853 177.781 175.900 0.046 0.000 1.127 172 Y CA -0.279 57.859 58.100 0.064 0.000 1.288 172 Y CB 0.118 38.629 38.460 0.085 0.000 1.084 172 Y HN 0.312 nan 8.280 nan 0.000 0.530 173 G N 0.948 109.840 108.800 0.154 0.000 2.165 173 G HA2 -0.225 3.847 3.960 0.186 0.000 0.226 173 G HA3 -0.225 3.847 3.960 0.186 0.000 0.226 173 G C -0.410 174.552 174.900 0.104 0.000 1.035 173 G CA -0.187 44.970 45.100 0.095 0.000 0.744 173 G HN 0.216 nan 8.290 nan 0.000 0.501 174 L N 0.310 121.614 121.223 0.135 0.000 2.330 174 L HA 0.843 5.294 4.340 0.186 0.000 0.271 174 L C 1.018 177.943 176.870 0.092 0.000 1.013 174 L CA -0.463 54.444 54.840 0.111 0.000 0.816 174 L CB 1.970 44.106 42.059 0.129 0.000 1.287 174 L HN 0.370 nan 8.230 nan 0.000 0.435 175 T N -2.897 111.699 114.554 0.070 0.000 2.762 175 T HA 0.473 4.934 4.350 0.186 0.000 0.272 175 T C 1.144 175.883 174.700 0.064 0.000 0.982 175 T CA -0.835 61.294 62.100 0.049 0.000 1.013 175 T CB 1.499 70.376 68.868 0.015 0.000 1.309 175 T HN 0.229 nan 8.240 nan 0.000 0.572 176 I N 1.058 121.641 120.570 0.022 0.000 2.162 176 I HA -0.074 4.208 4.170 0.186 0.000 0.238 176 I C 2.072 178.199 176.117 0.017 0.000 1.076 176 I CA 1.202 62.502 61.300 0.001 0.000 1.353 176 I CB -1.517 36.382 38.000 -0.168 0.000 1.063 176 I HN 0.583 nan 8.210 nan 0.000 0.408 177 N N 0.935 119.619 118.700 -0.028 0.000 2.651 177 N HA -0.159 4.693 4.740 0.186 0.000 0.193 177 N C 1.537 177.056 175.510 0.015 0.000 1.149 177 N CA 0.721 53.759 53.050 -0.020 0.000 0.933 177 N CB -0.134 38.323 38.487 -0.050 0.000 0.974 177 N HN 0.263 nan 8.380 nan 0.000 0.448 178 L N -0.849 120.399 121.223 0.041 0.000 2.349 178 L HA 0.164 4.615 4.340 0.186 0.000 0.200 178 L C 1.947 178.865 176.870 0.079 0.000 1.064 178 L CA 0.577 55.445 54.840 0.047 0.000 0.821 178 L CB -0.509 41.576 42.059 0.042 0.000 1.027 178 L HN -0.189 nan 8.230 nan 0.000 0.476 179 V N 0.824 120.808 119.914 0.117 0.000 2.282 179 V HA -0.345 3.887 4.120 0.186 0.000 0.249 179 V C 2.320 178.504 176.094 0.151 0.000 1.057 179 V CA 2.052 64.436 62.300 0.140 0.000 1.032 179 V CB -0.716 31.230 31.823 0.205 0.000 0.645 179 V HN 0.529 nan 8.190 nan 0.000 0.447 180 N N -0.089 118.718 118.700 0.177 0.000 2.137 180 N HA -0.223 4.628 4.740 0.186 0.000 0.190 180 N C 1.865 177.434 175.510 0.098 0.000 1.017 180 N CA 1.791 54.935 53.050 0.157 0.000 0.859 180 N CB -0.288 38.273 38.487 0.122 0.000 1.002 180 N HN 0.710 nan 8.380 nan 0.000 0.428 181 E N 0.151 120.393 120.200 0.071 0.000 2.385 181 E HA 0.003 4.465 4.350 0.186 0.000 0.194 181 E C 1.375 178.003 176.600 0.047 0.000 1.013 181 E CA 0.123 56.550 56.400 0.044 0.000 0.866 181 E CB 0.372 30.087 29.700 0.024 0.000 0.832 181 E HN 0.030 nan 8.360 nan 0.000 0.500 182 V N 2.105 122.061 119.914 0.071 0.000 2.300 182 V HA -0.154 4.077 4.120 0.186 0.000 0.241 182 V C 2.440 178.598 176.094 0.107 0.000 1.034 182 V CA 1.477 63.828 62.300 0.085 0.000 1.021 182 V CB -0.320 31.571 31.823 0.113 0.000 0.662 182 V HN 0.473 nan 8.190 nan 0.000 0.458 183 I N 0.025 120.681 120.570 0.144 0.000 3.001 183 I HA 0.172 4.453 4.170 0.186 0.000 0.268 183 I C 1.214 177.387 176.117 0.093 0.000 1.267 183 I CA 0.358 61.766 61.300 0.179 0.000 1.472 183 I CB -0.647 37.457 38.000 0.173 0.000 1.089 183 I HN 0.151 nan 8.210 nan 0.000 0.468 184 A N 1.748 124.607 122.820 0.064 0.000 2.531 184 A HA 0.377 4.809 4.320 0.186 0.000 0.236 184 A C 1.615 179.203 177.584 0.006 0.000 1.062 184 A CA 0.834 52.897 52.037 0.043 0.000 0.760 184 A CB -0.492 18.529 19.000 0.034 0.000 0.995 184 A HN 0.952 nan 8.150 nan 0.000 0.501 185 G N 1.552 110.359 108.800 0.012 0.000 2.609 185 G HA2 -0.317 3.754 3.960 0.186 0.000 0.235 185 G HA3 -0.317 3.754 3.960 0.186 0.000 0.235 185 G C 0.965 175.850 174.900 -0.025 0.000 1.177 185 G CA 0.714 45.808 45.100 -0.011 0.000 0.707 185 G HN 0.760 nan 8.290 nan 0.000 0.513 186 K N 1.939 122.297 120.400 -0.069 0.000 2.668 186 K HA 0.067 4.499 4.320 0.186 0.000 0.204 186 K C 2.417 179.077 176.600 0.100 0.000 1.016 186 K CA 1.217 57.457 56.287 -0.079 0.000 1.131 186 K CB -0.205 32.016 32.500 -0.465 0.000 0.891 186 K HN 0.765 nan 8.250 nan 0.000 0.499 187 T N -1.355 113.255 114.554 0.093 0.000 2.684 187 T HA -0.170 4.292 4.350 0.186 0.000 0.267 187 T C 2.009 176.796 174.700 0.145 0.000 1.036 187 T CA 1.791 63.966 62.100 0.124 0.000 1.148 187 T CB -0.385 68.539 68.868 0.093 0.000 0.863 187 T HN 0.314 nan 8.240 nan 0.000 0.436 188 G N 0.808 109.677 108.800 0.115 0.000 2.672 188 G HA2 -0.274 3.798 3.960 0.186 0.000 0.218 188 G HA3 -0.274 3.798 3.960 0.186 0.000 0.218 188 G C 1.290 176.277 174.900 0.146 0.000 1.238 188 G CA 1.119 46.279 45.100 0.100 0.000 0.791 188 G HN 0.490 nan 8.290 nan 0.000 0.606 189 F N 0.999 120.976 119.950 0.044 0.000 2.141 189 F HA -0.202 4.435 4.527 0.183 0.000 0.300 189 F C 2.832 178.666 175.800 0.056 0.000 1.079 189 F CA 1.769 59.817 58.000 0.081 0.000 1.264 189 F CB -0.131 38.971 39.000 0.171 0.000 1.011 189 F HN 0.039 nan 8.300 nan 0.000 0.487 190 M N -0.281 119.528 119.600 0.349 0.000 2.065 190 M HA -0.250 4.341 4.480 0.186 0.000 0.259 190 M C 2.299 178.627 176.300 0.047 0.000 1.069 190 M CA 1.934 57.293 55.300 0.098 0.000 1.110 190 M CB -1.248 31.420 32.600 0.113 0.000 1.328 190 M HN 0.050 nan 8.290 nan 0.000 0.405 191 K N 0.638 121.123 120.400 0.141 0.000 2.218 191 K HA -0.160 4.272 4.320 0.186 0.000 0.205 191 K C 1.735 178.378 176.600 0.072 0.000 1.046 191 K CA 1.200 57.572 56.287 0.142 0.000 0.933 191 K CB -0.270 32.283 32.500 0.089 0.000 0.728 191 K HN 0.163 nan 8.250 nan 0.000 0.454 192 L N 0.225 121.454 121.223 0.009 0.000 2.027 192 L HA -0.127 4.325 4.340 0.186 0.000 0.206 192 L C 2.135 178.985 176.870 -0.033 0.000 1.074 192 L CA 1.308 56.120 54.840 -0.047 0.000 0.745 192 L CB -0.416 41.543 42.059 -0.167 0.000 0.898 192 L HN 0.161 nan 8.230 nan 0.000 0.433 193 L N -2.003 119.182 121.223 -0.064 0.000 2.046 193 L HA -0.193 4.258 4.340 0.186 0.000 0.208 193 L C 2.314 179.124 176.870 -0.100 0.000 1.077 193 L CA 1.076 55.832 54.840 -0.139 0.000 0.747 193 L CB -0.585 41.290 42.059 -0.306 0.000 0.896 193 L HN 0.171 nan 8.230 nan 0.000 0.432 194 F N 0.138 120.101 119.950 0.021 0.000 2.604 194 F HA -0.122 4.507 4.527 0.170 0.000 0.298 194 F C 2.020 177.845 175.800 0.042 0.000 1.131 194 F CA 0.684 58.696 58.000 0.019 0.000 1.457 194 F CB -0.511 38.489 39.000 -0.001 0.000 1.095 194 F HN 0.118 nan 8.300 nan 0.000 0.574 195 D N -0.955 119.555 120.400 0.184 0.000 2.323 195 D HA 0.053 4.804 4.640 0.186 0.000 0.218 195 D C 2.502 178.888 176.300 0.143 0.000 0.973 195 D CA 1.015 55.096 54.000 0.135 0.000 0.890 195 D CB -0.644 40.187 40.800 0.051 0.000 1.011 195 D HN 0.227 nan 8.370 nan 0.000 0.499 196 G N 1.357 110.209 108.800 0.086 0.000 2.587 196 G HA2 -0.296 3.776 3.960 0.186 0.000 0.217 196 G HA3 -0.296 3.776 3.960 0.186 0.000 0.217 196 G C 1.715 176.670 174.900 0.092 0.000 1.240 196 G CA 1.880 47.016 45.100 0.059 0.000 0.794 196 G HN 0.368 nan 8.290 nan 0.000 0.580 197 A N -0.071 122.813 122.820 0.108 0.000 1.892 197 A HA -0.148 4.284 4.320 0.186 0.000 0.218 197 A C 2.222 179.889 177.584 0.139 0.000 1.188 197 A CA 2.082 54.189 52.037 0.116 0.000 0.631 197 A CB -0.874 18.224 19.000 0.163 0.000 0.822 197 A HN 0.616 nan 8.150 nan 0.000 0.447 198 Y N 1.176 121.517 120.300 0.068 0.000 2.049 198 Y HA -0.329 4.332 4.550 0.186 0.000 0.277 198 Y C 2.781 178.695 175.900 0.023 0.000 1.143 198 Y CA 2.623 60.747 58.100 0.039 0.000 1.115 198 Y CB -0.479 37.999 38.460 0.030 0.000 0.975 198 Y HN 0.578 nan 8.280 nan 0.000 0.487 199 Q N -0.148 119.828 119.800 0.293 0.000 2.437 199 Q HA -0.179 4.273 4.340 0.186 0.000 0.210 199 Q C 1.936 177.948 176.000 0.019 0.000 0.972 199 Q CA 1.268 57.159 55.803 0.147 0.000 0.903 199 Q CB -0.283 28.567 28.738 0.187 0.000 0.967 199 Q HN 0.329 nan 8.270 nan 0.000 0.486 200 R N 1.883 122.391 120.500 0.013 0.000 2.075 200 R HA -0.051 4.401 4.340 0.186 0.000 0.226 200 R C 2.247 178.520 176.300 -0.045 0.000 1.114 200 R CA 1.907 58.001 56.100 -0.011 0.000 0.972 200 R CB -0.621 29.679 30.300 0.001 0.000 0.869 200 R HN 0.363 nan 8.270 nan 0.000 0.437 201 S N -0.472 115.181 115.700 -0.078 0.000 2.453 201 S HA -0.050 4.532 4.470 0.186 0.000 0.231 201 S C 1.825 176.336 174.600 -0.148 0.000 1.005 201 S CA 0.812 58.951 58.200 -0.102 0.000 0.949 201 S CB -0.144 62.993 63.200 -0.105 0.000 0.774 201 S HN 0.357 nan 8.310 nan 0.000 0.510 202 K N 1.241 121.517 120.400 -0.207 0.000 2.504 202 K HA 0.109 4.541 4.320 0.186 0.000 0.195 202 K C 2.265 178.811 176.600 -0.089 0.000 1.036 202 K CA 0.453 56.627 56.287 -0.189 0.000 0.984 202 K CB -0.083 32.281 32.500 -0.227 0.000 0.788 202 K HN 0.519 nan 8.250 nan 0.000 0.488 203 R N -0.562 119.899 120.500 -0.065 0.000 2.148 203 R HA 0.010 4.462 4.340 0.186 0.000 0.223 203 R C 0.681 176.961 176.300 -0.033 0.000 1.088 203 R CA 1.097 57.175 56.100 -0.037 0.000 0.985 203 R CB 0.114 30.398 30.300 -0.027 0.000 0.880 203 R HN 0.166 nan 8.270 nan 0.000 0.451 204 G N 0.000 108.776 108.800 -0.040 0.000 5.446 204 G HA2 0.000 4.072 3.960 0.186 0.000 0.244 204 G HA3 0.000 4.072 3.960 0.186 0.000 0.244 204 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925