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 1qt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYDIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.761 176.300 -0.899 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.890 0.000 0.988 1 M CB 0.000 31.697 32.600 -1.505 0.000 1.302 2 N N 2.129 120.405 118.700 -0.706 0.000 3.039 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.257 2 N C -0.083 175.267 175.510 -0.267 0.000 1.497 2 N CA -0.698 52.155 53.050 -0.329 0.000 0.861 2 N CB 0.247 38.698 38.487 -0.061 0.000 1.479 2 N HN 0.603 nan 8.380 nan 0.000 0.547 3 I N -0.263 120.254 120.570 -0.089 0.000 2.194 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.246 3 I C 1.205 177.168 176.117 -0.257 0.000 1.093 3 I CA 1.467 62.655 61.300 -0.188 0.000 1.355 3 I CB -0.550 37.297 38.000 -0.256 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.865 120.742 119.950 -0.121 0.000 2.102 4 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 4 F C 2.522 178.362 175.800 0.068 0.000 1.105 4 F CA 1.884 59.867 58.000 -0.027 0.000 1.239 4 F CB -0.695 38.270 39.000 -0.059 0.000 0.991 4 F HN 0.108 nan 8.300 nan 0.000 0.474 5 E N -0.194 120.067 120.200 0.101 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.201 178.729 176.600 -0.121 0.000 0.984 5 E CA 1.237 57.620 56.400 -0.028 0.000 0.806 5 E CB -0.274 29.333 29.700 -0.156 0.000 0.750 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.680 120.124 119.600 -0.261 0.000 2.086 6 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 6 M C 2.107 178.296 176.300 -0.186 0.000 1.067 6 M CA 1.476 56.535 55.300 -0.401 0.000 1.116 6 M CB 0.032 32.343 32.600 -0.483 0.000 1.348 6 M HN 0.119 nan 8.290 nan 0.000 0.407 7 L N -0.236 120.913 121.223 -0.123 0.000 2.201 7 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 7 L C 2.562 179.383 176.870 -0.081 0.000 1.105 7 L CA 0.830 55.604 54.840 -0.111 0.000 0.775 7 L CB -0.558 41.374 42.059 -0.211 0.000 0.913 7 L HN 0.324 nan 8.230 nan 0.000 0.440 8 R N 0.801 121.285 120.500 -0.027 0.000 2.148 8 R HA -0.119 4.221 4.340 -0.001 0.000 0.227 8 R C 1.906 178.169 176.300 -0.061 0.000 1.103 8 R CA 1.514 57.542 56.100 -0.121 0.000 0.983 8 R CB -0.462 29.812 30.300 -0.042 0.000 0.874 8 R HN 0.293 nan 8.270 nan 0.000 0.451 9 I N 0.175 120.745 120.570 -0.000 0.000 2.286 9 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 9 I C 1.346 177.506 176.117 0.071 0.000 1.104 9 I CA 1.367 62.699 61.300 0.053 0.000 1.397 9 I CB -0.201 37.889 38.000 0.150 0.000 1.072 9 I HN 0.149 nan 8.210 nan 0.000 0.417 10 D N 0.421 120.885 120.400 0.106 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 1.969 178.309 176.300 0.066 0.000 0.969 10 D CA 1.044 55.111 54.000 0.113 0.000 0.842 10 D CB 0.018 40.915 40.800 0.163 0.000 0.957 10 D HN 0.354 nan 8.370 nan 0.000 0.484 11 E N -0.101 120.115 120.200 0.026 0.000 2.389 11 E HA 0.235 4.585 4.350 -0.001 0.000 0.199 11 E C 1.345 177.935 176.600 -0.016 0.000 0.978 11 E CA 0.410 56.838 56.400 0.046 0.000 0.912 11 E CB 1.038 30.782 29.700 0.073 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.665 110.427 108.800 -0.062 0.000 2.725 12 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.220 12 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.220 12 G C -1.001 173.826 174.900 -0.122 0.000 1.357 12 G CA -0.171 44.872 45.100 -0.096 0.000 0.866 12 G HN 0.176 nan 8.290 nan 0.000 0.548 13 L N -0.081 121.068 121.223 -0.124 0.000 2.491 13 L HA 0.839 5.178 4.340 -0.001 0.000 0.267 13 L C -0.212 176.597 176.870 -0.101 0.000 0.971 13 L CA -0.606 54.175 54.840 -0.099 0.000 0.857 13 L CB 1.564 43.573 42.059 -0.084 0.000 1.226 13 L HN 0.787 nan 8.230 nan 0.000 0.408 14 R N 5.459 125.914 120.500 -0.075 0.000 2.513 14 R HA 0.502 4.842 4.340 -0.001 0.000 0.301 14 R C 0.089 176.440 176.300 0.086 0.000 0.968 14 R CA -0.720 55.348 56.100 -0.052 0.000 0.872 14 R CB 1.898 32.053 30.300 -0.242 0.000 1.177 14 R HN 0.692 nan 8.270 nan 0.000 0.444 15 L N 1.797 123.058 121.223 0.062 0.000 2.591 15 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 15 L C 0.630 177.559 176.870 0.097 0.000 1.133 15 L CA 0.587 55.472 54.840 0.075 0.000 0.880 15 L CB -0.244 41.839 42.059 0.041 0.000 1.033 15 L HN 0.466 nan 8.230 nan 0.000 0.450 16 K N 0.526 121.007 120.400 0.135 0.000 2.385 16 K HA 0.432 4.752 4.320 -0.001 0.000 0.248 16 K C -0.262 176.470 176.600 0.220 0.000 0.955 16 K CA -0.782 55.586 56.287 0.135 0.000 0.816 16 K CB 2.063 34.622 32.500 0.098 0.000 1.250 16 K HN -0.156 nan 8.250 nan 0.000 0.434 17 I N 3.839 124.503 120.570 0.155 0.000 2.919 17 I HA -0.070 4.099 4.170 -0.001 0.000 0.303 17 I C -0.331 175.942 176.117 0.260 0.000 1.221 17 I CA 0.515 61.905 61.300 0.150 0.000 1.444 17 I CB -0.299 37.738 38.000 0.061 0.000 1.331 17 I HN 0.666 nan 8.210 nan 0.000 0.572 18 Y N 3.795 124.210 120.300 0.191 0.000 2.625 18 Y HA 0.600 5.149 4.550 -0.001 0.000 0.338 18 Y C -1.217 174.767 175.900 0.140 0.000 1.123 18 Y CA -1.570 56.620 58.100 0.149 0.000 1.046 18 Y CB 0.930 39.441 38.460 0.085 0.000 1.299 18 Y HN 0.265 nan 8.280 nan 0.000 0.464 19 K N 2.329 122.835 120.400 0.175 0.000 2.183 19 K HA 0.227 4.546 4.320 -0.001 0.000 0.274 19 K C -0.950 175.713 176.600 0.104 0.000 1.009 19 K CA -0.726 55.536 56.287 -0.042 0.000 0.888 19 K CB 1.222 33.636 32.500 -0.143 0.000 1.078 19 K HN 0.864 nan 8.250 nan 0.000 0.459 20 D N 0.294 120.681 120.400 -0.023 0.000 2.440 20 D HA -0.066 4.573 4.640 -0.001 0.000 0.269 20 D C 1.226 177.513 176.300 -0.023 0.000 1.249 20 D CA -0.317 53.728 54.000 0.075 0.000 1.055 20 D CB 0.022 40.854 40.800 0.052 0.000 1.104 20 D HN 0.537 nan 8.370 nan 0.000 0.561 21 T N -3.293 111.252 114.554 -0.015 0.000 2.929 21 T HA -0.137 4.212 4.350 -0.001 0.000 0.271 21 T C 0.993 175.609 174.700 -0.140 0.000 1.085 21 T CA 0.903 62.971 62.100 -0.052 0.000 1.125 21 T CB -0.268 68.592 68.868 -0.014 0.000 0.874 21 T HN 0.399 nan 8.240 nan 0.000 0.494 22 E N 0.554 120.586 120.200 -0.280 0.000 2.474 22 E HA 0.272 4.621 4.350 -0.001 0.000 0.195 22 E C 1.640 177.880 176.600 -0.600 0.000 1.039 22 E CA 0.512 56.621 56.400 -0.485 0.000 0.881 22 E CB 0.308 29.491 29.700 -0.862 0.000 0.970 22 E HN 0.724 nan 8.360 nan 0.000 0.486 23 G N 1.064 109.620 108.800 -0.406 0.000 2.176 23 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.253 23 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.253 23 G C 0.245 174.978 174.900 -0.278 0.000 0.979 23 G CA 0.245 45.171 45.100 -0.289 0.000 0.641 23 G HN 0.338 nan 8.290 nan 0.000 0.530 24 Y N -0.792 119.380 120.300 -0.214 0.000 2.299 24 Y HA 0.538 5.088 4.550 -0.001 0.000 0.335 24 Y C 0.905 176.596 175.900 -0.349 0.000 1.287 24 Y CA -1.118 56.828 58.100 -0.255 0.000 1.424 24 Y CB 0.564 38.955 38.460 -0.115 0.000 1.326 24 Y HN 0.115 nan 8.280 nan 0.000 0.567 25 Y N 1.152 121.519 120.300 0.111 0.000 2.327 25 Y HA 0.193 4.742 4.550 -0.001 0.000 0.336 25 Y C -0.430 175.377 175.900 -0.156 0.000 1.035 25 Y CA -0.274 57.792 58.100 -0.056 0.000 1.165 25 Y CB 0.839 39.279 38.460 -0.033 0.000 1.181 25 Y HN 0.584 nan 8.280 nan 0.000 0.494 26 D N 2.384 122.639 120.400 -0.241 0.000 2.614 26 D HA 0.652 5.291 4.640 -0.001 0.000 0.264 26 D C -1.266 174.782 176.300 -0.420 0.000 1.092 26 D CA -0.497 53.278 54.000 -0.375 0.000 1.071 26 D CB 2.406 42.779 40.800 -0.710 0.000 1.443 26 D HN 0.424 nan 8.370 nan 0.000 0.528 27 I N -1.134 119.384 120.570 -0.085 0.000 3.093 27 I HA 0.556 4.726 4.170 -0.001 0.000 0.308 27 I C 0.450 176.774 176.117 0.346 0.000 1.303 27 I CA 0.004 61.411 61.300 0.179 0.000 0.975 27 I CB 1.573 39.658 38.000 0.141 0.000 1.286 27 I HN 0.575 nan 8.210 nan 0.000 0.459 28 G N 4.508 113.507 108.800 0.332 0.000 2.531 28 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G C -0.142 174.875 174.900 0.196 0.000 1.159 28 G CA 0.283 45.510 45.100 0.212 0.000 0.969 28 G HN 0.774 nan 8.290 nan 0.000 0.554 29 I N 2.730 123.367 120.570 0.112 0.000 2.325 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.390 177.655 176.117 0.246 0.000 1.128 29 I CA 0.812 62.095 61.300 -0.028 0.000 1.261 29 I CB 0.186 37.829 38.000 -0.596 0.000 1.529 29 I HN 1.824 nan 8.210 nan 0.000 0.557 30 G N 2.753 111.766 108.800 0.356 0.000 2.221 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.265 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.265 30 G C 0.127 175.190 174.900 0.272 0.000 1.041 30 G CA -0.009 45.335 45.100 0.407 0.000 0.807 30 G HN 0.745 nan 8.290 nan 0.000 0.502 31 H N -0.380 118.795 119.070 0.175 0.000 2.846 31 H HA 0.525 5.081 4.556 -0.001 0.000 0.278 31 H C 0.619 175.950 175.328 0.004 0.000 1.117 31 H CA -0.848 55.240 56.048 0.068 0.000 1.406 31 H CB 0.527 30.354 29.762 0.108 0.000 1.445 31 H HN 0.342 nan 8.280 nan 0.000 0.469 32 L N 6.073 126.976 121.223 -0.534 0.000 2.477 32 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 32 L C -0.196 176.496 176.870 -0.297 0.000 1.157 32 L CA 0.487 55.143 54.840 -0.307 0.000 0.889 32 L CB 0.142 42.072 42.059 -0.215 0.000 1.158 32 L HN 0.869 nan 8.230 nan 0.000 0.473 33 L N 2.969 124.149 121.223 -0.071 0.000 2.185 33 L HA 0.244 4.584 4.340 -0.001 0.000 0.198 33 L C 0.790 177.652 176.870 -0.013 0.000 1.079 33 L CA 0.666 55.514 54.840 0.014 0.000 0.780 33 L CB -0.087 42.011 42.059 0.065 0.000 0.955 33 L HN 0.734 nan 8.230 nan 0.000 0.462 34 T N -1.725 112.838 114.554 0.016 0.000 2.932 34 T HA 0.243 4.592 4.350 -0.001 0.000 0.318 34 T C -0.159 174.501 174.700 -0.068 0.000 1.265 34 T CA -0.622 61.466 62.100 -0.020 0.000 1.036 34 T CB 1.800 70.680 68.868 0.020 0.000 1.209 34 T HN 0.001 nan 8.240 nan 0.000 0.484 35 K N 1.137 121.380 120.400 -0.262 0.000 2.400 35 K HA 0.166 4.485 4.320 -0.001 0.000 0.194 35 K C 1.021 177.478 176.600 -0.237 0.000 1.033 35 K CA 0.038 55.956 56.287 -0.615 0.000 1.021 35 K CB 0.274 32.313 32.500 -0.768 0.000 0.808 35 K HN 0.573 nan 8.250 nan 0.000 0.505 36 S N 1.542 117.205 115.700 -0.062 0.000 2.576 36 S HA 0.141 4.611 4.470 -0.001 0.000 0.276 36 S C -1.774 172.923 174.600 0.163 0.000 1.339 36 S CA -1.274 56.944 58.200 0.031 0.000 1.039 36 S CB 0.854 64.065 63.200 0.018 0.000 0.902 36 S HN -0.092 nan 8.310 nan 0.000 0.516 37 P HA 0.103 nan 4.420 nan 0.000 0.242 37 P C 0.204 177.676 177.300 0.287 0.000 1.197 37 P CA 0.235 63.456 63.100 0.202 0.000 0.765 37 P CB -0.082 31.684 31.700 0.111 0.000 0.936 38 S N 0.175 115.994 115.700 0.197 0.000 2.475 38 S HA 0.236 4.706 4.470 -0.001 0.000 0.281 38 S C 0.940 175.486 174.600 -0.091 0.000 1.198 38 S CA -0.703 57.547 58.200 0.084 0.000 1.063 38 S CB 0.344 63.557 63.200 0.021 0.000 0.972 38 S HN -0.122 nan 8.310 nan 0.000 0.486 39 L N 5.739 126.862 121.223 -0.166 0.000 2.291 39 L HA 0.093 4.433 4.340 -0.001 0.000 0.214 39 L C 1.868 178.565 176.870 -0.289 0.000 1.120 39 L CA 1.570 56.147 54.840 -0.438 0.000 0.799 39 L CB -0.491 41.435 42.059 -0.221 0.000 0.925 39 L HN 0.669 nan 8.230 nan 0.000 0.446 40 N N -0.150 118.461 118.700 -0.149 0.000 2.171 40 N HA -0.073 4.667 4.740 -0.001 0.000 0.184 40 N C 1.849 177.296 175.510 -0.104 0.000 1.021 40 N CA 1.298 54.286 53.050 -0.104 0.000 0.854 40 N CB -0.179 38.274 38.487 -0.056 0.000 0.994 40 N HN 0.459 nan 8.380 nan 0.000 0.426 41 A N 1.364 124.127 122.820 -0.094 0.000 1.908 41 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 41 A C 2.382 179.909 177.584 -0.095 0.000 1.181 41 A CA 2.095 54.091 52.037 -0.069 0.000 0.627 41 A CB -0.813 18.165 19.000 -0.037 0.000 0.818 41 A HN 0.331 nan 8.150 nan 0.000 0.445 42 A N -0.585 122.123 122.820 -0.187 0.000 1.933 42 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 42 A C 2.102 179.596 177.584 -0.150 0.000 1.175 42 A CA 1.974 53.883 52.037 -0.215 0.000 0.628 42 A CB -0.382 18.319 19.000 -0.499 0.000 0.814 42 A HN 0.521 nan 8.150 nan 0.000 0.444 43 K N -0.528 119.781 120.400 -0.153 0.000 2.148 43 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 43 K C 2.401 178.967 176.600 -0.056 0.000 1.050 43 K CA 1.162 57.394 56.287 -0.093 0.000 0.942 43 K CB -0.127 32.324 32.500 -0.082 0.000 0.724 43 K HN 0.446 nan 8.250 nan 0.000 0.446 44 S N 0.628 116.294 115.700 -0.056 0.000 2.371 44 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 44 S C 1.755 176.341 174.600 -0.023 0.000 1.029 44 S CA 1.045 59.224 58.200 -0.035 0.000 0.978 44 S CB -0.066 63.114 63.200 -0.034 0.000 0.833 44 S HN 0.188 nan 8.310 nan 0.000 0.466 45 E N 0.960 121.146 120.200 -0.022 0.000 2.077 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.095 178.703 176.600 0.012 0.000 0.989 45 E CA 0.859 57.258 56.400 -0.000 0.000 0.800 45 E CB -0.616 29.088 29.700 0.008 0.000 0.746 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 L N 1.899 123.122 121.223 0.001 0.000 2.012 46 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 46 L C 1.487 178.355 176.870 -0.004 0.000 1.073 46 L CA 1.980 56.824 54.840 0.007 0.000 0.748 46 L CB -0.473 41.584 42.059 -0.003 0.000 0.891 46 L HN -0.092 nan 8.230 nan 0.000 0.431 47 D N -0.449 119.945 120.400 -0.010 0.000 2.178 47 D HA -0.205 4.434 4.640 -0.001 0.000 0.202 47 D C 2.121 178.417 176.300 -0.007 0.000 0.974 47 D CA 1.437 55.432 54.000 -0.010 0.000 0.841 47 D CB -0.088 40.705 40.800 -0.012 0.000 0.953 47 D HN 0.492 nan 8.370 nan 0.000 0.478 48 K N 0.798 121.195 120.400 -0.004 0.000 2.057 48 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 48 K C 1.953 178.554 176.600 0.001 0.000 1.050 48 K CA 1.285 57.571 56.287 -0.001 0.000 0.935 48 K CB -0.030 32.470 32.500 0.001 0.000 0.715 48 K HN 0.004 nan 8.250 nan 0.000 0.439 49 A N 1.143 123.965 122.820 0.003 0.000 1.930 49 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 49 A C 1.960 179.527 177.584 -0.028 0.000 1.175 49 A CA 1.142 53.173 52.037 -0.009 0.000 0.627 49 A CB -0.302 18.688 19.000 -0.016 0.000 0.815 49 A HN 0.347 nan 8.150 nan 0.000 0.443 50 I N -1.217 119.338 120.570 -0.025 0.000 3.427 50 I HA 0.111 4.280 4.170 -0.001 0.000 0.288 50 I C 1.688 177.798 176.117 -0.012 0.000 1.249 50 I CA 1.197 62.484 61.300 -0.022 0.000 1.421 50 I CB -1.489 36.501 38.000 -0.017 0.000 1.086 50 I HN 0.495 nan 8.210 nan 0.000 0.448 51 G N 3.239 112.034 108.800 -0.009 0.000 2.182 51 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.248 51 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.248 51 G C 0.313 175.210 174.900 -0.005 0.000 1.042 51 G CA 0.543 45.639 45.100 -0.006 0.000 0.775 51 G HN 0.642 nan 8.290 nan 0.000 0.501 52 R N -1.920 118.576 120.500 -0.006 0.000 2.728 52 R HA 0.383 4.722 4.340 -0.001 0.000 0.274 52 R C -0.956 175.341 176.300 -0.006 0.000 1.032 52 R CA -0.675 55.422 56.100 -0.005 0.000 0.866 52 R CB 0.199 30.496 30.300 -0.004 0.000 1.263 52 R HN 0.113 nan 8.270 nan 0.000 0.475 53 N N 0.688 119.384 118.700 -0.005 0.000 2.402 53 N HA 0.005 4.745 4.740 -0.001 0.000 0.259 53 N C 0.910 176.417 175.510 -0.005 0.000 1.167 53 N CA 0.259 53.305 53.050 -0.006 0.000 0.949 53 N CB 1.059 39.542 38.487 -0.006 0.000 1.212 53 N HN 0.664 nan 8.380 nan 0.000 0.493 54 T N 0.918 115.468 114.554 -0.006 0.000 2.976 54 T HA -0.003 4.346 4.350 -0.001 0.000 0.257 54 T C 0.909 175.608 174.700 -0.002 0.000 1.051 54 T CA 0.373 62.471 62.100 -0.003 0.000 1.141 54 T CB -0.144 68.723 68.868 -0.001 0.000 0.881 54 T HN 0.628 nan 8.240 nan 0.000 0.461 55 N N 0.757 119.453 118.700 -0.007 0.000 2.815 55 N HA -0.120 4.619 4.740 -0.001 0.000 0.248 55 N C 0.868 176.376 175.510 -0.003 0.000 1.110 55 N CA 1.441 54.487 53.050 -0.007 0.000 0.699 55 N CB -1.606 36.879 38.487 -0.003 0.000 1.040 55 N HN 1.173 nan 8.380 nan 0.000 0.555 56 G N -2.452 106.344 108.800 -0.006 0.000 2.175 56 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.265 56 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.265 56 G C -0.015 174.900 174.900 0.025 0.000 0.979 56 G CA 0.612 45.713 45.100 0.002 0.000 0.663 56 G HN 0.947 nan 8.290 nan 0.000 0.533 57 V N 1.700 121.626 119.914 0.021 0.000 2.656 57 V HA 0.792 4.911 4.120 -0.001 0.000 0.307 57 V C 0.462 176.571 176.094 0.025 0.000 1.051 57 V CA -0.410 61.908 62.300 0.029 0.000 0.893 57 V CB 1.899 33.736 31.823 0.023 0.000 0.999 57 V HN 0.699 nan 8.190 nan 0.000 0.426 58 I N 0.912 121.500 120.570 0.031 0.000 3.145 58 I HA 0.872 5.041 4.170 -0.001 0.000 0.313 58 I C 0.233 176.365 176.117 0.024 0.000 1.122 58 I CA -0.621 60.693 61.300 0.024 0.000 0.987 58 I CB 2.527 40.542 38.000 0.024 0.000 1.236 58 I HN 0.653 nan 8.210 nan 0.000 0.453 59 T N -1.118 113.447 114.554 0.018 0.000 2.849 59 T HA 0.303 4.652 4.350 -0.001 0.000 0.276 59 T C 0.809 175.522 174.700 0.021 0.000 0.971 59 T CA -0.454 61.656 62.100 0.017 0.000 0.949 59 T CB 1.598 70.473 68.868 0.012 0.000 1.093 59 T HN 0.857 nan 8.240 nan 0.000 0.545 60 K N 0.036 120.447 120.400 0.018 0.000 2.057 60 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 60 K C 1.635 178.252 176.600 0.028 0.000 1.049 60 K CA 1.931 58.230 56.287 0.020 0.000 0.931 60 K CB -0.501 32.006 32.500 0.012 0.000 0.714 60 K HN 0.640 nan 8.250 nan 0.000 0.440 61 D N 0.576 120.990 120.400 0.022 0.000 2.104 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 61 D C 1.756 178.075 176.300 0.032 0.000 0.994 61 D CA 1.370 55.384 54.000 0.023 0.000 0.830 61 D CB 0.057 40.864 40.800 0.013 0.000 0.959 61 D HN 0.307 nan 8.370 nan 0.000 0.452 62 E N 0.064 120.278 120.200 0.024 0.000 2.058 62 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 62 E C 2.130 178.749 176.600 0.032 0.000 0.997 62 E CA 1.010 57.422 56.400 0.019 0.000 0.801 62 E CB -0.131 29.575 29.700 0.011 0.000 0.746 62 E HN 0.250 nan 8.360 nan 0.000 0.450 63 A N 1.268 124.116 122.820 0.046 0.000 1.908 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 63 A C 1.916 179.581 177.584 0.135 0.000 1.181 63 A CA 1.669 53.749 52.037 0.072 0.000 0.627 63 A CB -0.442 18.593 19.000 0.059 0.000 0.818 63 A HN 0.188 nan 8.150 nan 0.000 0.445 64 E N -0.828 119.453 120.200 0.135 0.000 2.152 64 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 64 E C 2.061 178.787 176.600 0.211 0.000 0.983 64 E CA 1.059 57.589 56.400 0.217 0.000 0.818 64 E CB -0.053 29.729 29.700 0.136 0.000 0.758 64 E HN 0.653 nan 8.360 nan 0.000 0.467 65 K N 0.892 121.364 120.400 0.120 0.000 2.025 65 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 65 K C 2.099 178.764 176.600 0.109 0.000 1.049 65 K CA 0.822 57.161 56.287 0.087 0.000 0.933 65 K CB 0.005 32.529 32.500 0.040 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.186 121.462 121.223 0.088 0.000 2.012 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.403 179.440 176.870 0.279 0.000 1.073 66 L CA 1.533 56.404 54.840 0.052 0.000 0.748 66 L CB -0.547 41.426 42.059 -0.143 0.000 0.891 66 L HN 0.268 nan 8.230 nan 0.000 0.431 67 F N 1.050 121.105 119.950 0.174 0.000 2.091 67 F HA -0.315 4.211 4.527 -0.001 0.000 0.299 67 F C 2.538 178.539 175.800 0.336 0.000 1.103 67 F CA 1.378 59.556 58.000 0.297 0.000 1.228 67 F CB -0.049 39.110 39.000 0.266 0.000 0.984 67 F HN 0.199 nan 8.300 nan 0.000 0.477 68 N N 0.548 119.392 118.700 0.240 0.000 2.104 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 68 N C 1.688 177.277 175.510 0.133 0.000 1.024 68 N CA 1.653 54.799 53.050 0.160 0.000 0.853 68 N CB -0.616 37.924 38.487 0.089 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.348 120.228 119.800 0.133 0.000 2.084 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 69 Q C 1.087 177.159 176.000 0.120 0.000 0.978 69 Q CA 1.066 56.932 55.803 0.105 0.000 0.844 69 Q CB -0.008 28.784 28.738 0.091 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.090 120.426 120.400 0.194 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.945 178.368 176.300 0.204 0.000 0.978 70 D CA 0.807 54.927 54.000 0.200 0.000 0.833 70 D CB -0.034 40.954 40.800 0.313 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 0.864 120.855 119.914 0.129 0.000 2.379 71 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 71 V C 2.081 178.157 176.094 -0.030 0.000 1.044 71 V CA 1.641 63.915 62.300 -0.043 0.000 1.036 71 V CB -0.410 31.088 31.823 -0.542 0.000 0.664 71 V HN 0.055 nan 8.190 nan 0.000 0.453 72 D N 0.316 120.721 120.400 0.008 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.135 178.436 176.300 0.002 0.000 0.994 72 D CA 1.651 55.660 54.000 0.014 0.000 0.830 72 D CB -0.173 40.653 40.800 0.043 0.000 0.959 72 D HN 0.375 nan 8.370 nan 0.000 0.452 73 A N 0.293 123.123 122.820 0.017 0.000 1.933 73 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 73 A C 2.311 179.884 177.584 -0.017 0.000 1.175 73 A CA 2.154 54.191 52.037 -0.000 0.000 0.628 73 A CB -0.978 18.025 19.000 0.005 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.415 122.407 122.820 0.003 0.000 1.858 74 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 74 A C 2.238 179.785 177.584 -0.061 0.000 1.190 74 A CA 1.921 53.958 52.037 0.001 0.000 0.617 74 A CB -1.106 17.951 19.000 0.095 0.000 0.827 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 V N -0.039 119.828 119.914 -0.079 0.000 2.287 75 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 75 V C 2.658 178.649 176.094 -0.171 0.000 1.053 75 V CA 2.402 64.606 62.300 -0.160 0.000 1.027 75 V CB -0.856 30.900 31.823 -0.111 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N -0.072 120.370 120.500 -0.097 0.000 2.096 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 76 R C 2.447 178.697 176.300 -0.084 0.000 1.127 76 R CA 1.375 57.427 56.100 -0.080 0.000 0.968 76 R CB -0.729 29.545 30.300 -0.043 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.440 77 G N 0.843 109.597 108.800 -0.078 0.000 2.402 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 77 G C 1.423 176.269 174.900 -0.091 0.000 1.162 77 G CA 0.389 45.448 45.100 -0.069 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.543 121.029 120.570 -0.139 0.000 2.163 78 I HA -0.165 4.005 4.170 -0.001 0.000 0.243 78 I C 2.640 178.654 176.117 -0.173 0.000 1.085 78 I CA 0.882 62.077 61.300 -0.175 0.000 1.347 78 I CB -0.154 37.641 38.000 -0.341 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.040 121.055 121.223 -0.214 0.000 2.191 79 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 79 L C 2.295 179.124 176.870 -0.068 0.000 1.103 79 L CA 1.237 55.992 54.840 -0.140 0.000 0.769 79 L CB -0.567 41.415 42.059 -0.128 0.000 0.908 79 L HN 0.205 nan 8.230 nan 0.000 0.438 80 R N -0.644 119.820 120.500 -0.061 0.000 2.300 80 R HA 0.070 4.410 4.340 -0.001 0.000 0.199 80 R C 0.647 176.931 176.300 -0.027 0.000 0.920 80 R CA -0.161 55.918 56.100 -0.035 0.000 1.046 80 R CB -0.105 30.176 30.300 -0.032 0.000 0.984 80 R HN 0.218 nan 8.270 nan 0.000 0.493 81 N N 0.966 119.647 118.700 -0.033 0.000 2.434 81 N HA 0.097 4.836 4.740 -0.001 0.000 0.272 81 N C 0.555 176.061 175.510 -0.007 0.000 1.040 81 N CA 0.082 53.121 53.050 -0.019 0.000 0.956 81 N CB 1.688 40.161 38.487 -0.023 0.000 1.108 81 N HN 0.031 nan 8.380 nan 0.000 0.481 82 A N 4.646 127.465 122.820 -0.001 0.000 1.978 82 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 82 A C 1.994 179.585 177.584 0.012 0.000 1.170 82 A CA 1.437 53.478 52.037 0.005 0.000 0.636 82 A CB -0.125 18.878 19.000 0.004 0.000 0.810 82 A HN 0.795 nan 8.150 nan 0.000 0.448 83 K N -0.963 119.444 120.400 0.012 0.000 2.262 83 K HA 0.225 4.544 4.320 -0.001 0.000 0.200 83 K C 1.633 178.249 176.600 0.026 0.000 1.049 83 K CA 0.517 56.815 56.287 0.017 0.000 0.979 83 K CB -0.072 32.439 32.500 0.017 0.000 0.773 83 K HN 0.491 nan 8.250 nan 0.000 0.474 84 L N 0.239 121.475 121.223 0.023 0.000 2.202 84 L HA 0.007 4.347 4.340 -0.001 0.000 0.205 84 L C 2.343 179.257 176.870 0.073 0.000 1.083 84 L CA 0.679 55.542 54.840 0.038 0.000 0.790 84 L CB -0.280 41.786 42.059 0.013 0.000 0.942 84 L HN 0.032 nan 8.230 nan 0.000 0.452 85 K N 0.770 121.198 120.400 0.048 0.000 2.074 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 85 K C -0.594 176.082 176.600 0.126 0.000 1.048 85 K CA 1.687 58.021 56.287 0.078 0.000 0.926 85 K CB -0.717 31.803 32.500 0.034 0.000 0.713 85 K HN 0.168 nan 8.250 nan 0.000 0.444 86 P HA -0.110 nan 4.420 nan 0.000 0.217 86 P C 1.394 178.746 177.300 0.087 0.000 1.150 86 P CA 0.912 64.056 63.100 0.074 0.000 0.832 86 P CB 0.046 31.772 31.700 0.044 0.000 0.787 87 V N -1.081 118.892 119.914 0.099 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.415 178.590 176.094 0.136 0.000 1.043 87 V CA 1.716 64.076 62.300 0.100 0.000 1.014 87 V CB -1.501 30.374 31.823 0.087 0.000 0.645 87 V HN 0.003 nan 8.190 nan 0.000 0.447 88 Y N 1.369 121.700 120.300 0.051 0.000 2.128 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.430 178.360 175.900 0.051 0.000 1.154 88 Y CA 2.167 60.301 58.100 0.056 0.000 1.149 88 Y CB -0.210 38.273 38.460 0.038 0.000 0.976 88 Y HN 0.311 nan 8.280 nan 0.000 0.505 89 D N -0.903 119.596 120.400 0.165 0.000 2.219 89 D HA -0.139 4.500 4.640 -0.001 0.000 0.205 89 D C 2.306 178.613 176.300 0.012 0.000 0.970 89 D CA 1.461 55.506 54.000 0.075 0.000 0.851 89 D CB -0.346 40.514 40.800 0.100 0.000 0.943 89 D HN 0.494 nan 8.370 nan 0.000 0.488 90 S N -0.472 115.246 115.700 0.030 0.000 2.489 90 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 90 S C 1.072 175.698 174.600 0.044 0.000 0.995 90 S CA -0.065 58.156 58.200 0.034 0.000 0.934 90 S CB -0.115 63.113 63.200 0.046 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.896 124.120 121.223 0.003 0.000 2.421 91 L HA 0.380 4.720 4.340 -0.001 0.000 0.263 91 L C 0.606 177.430 176.870 -0.078 0.000 1.122 91 L CA -0.943 53.903 54.840 0.009 0.000 0.804 91 L CB 0.498 42.538 42.059 -0.031 0.000 1.150 91 L HN 0.357 nan 8.230 nan 0.000 0.457 92 D N 0.951 121.308 120.400 -0.071 0.000 2.398 92 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 92 D C 0.750 176.950 176.300 -0.167 0.000 1.227 92 D CA -0.145 53.788 54.000 -0.111 0.000 0.980 92 D CB 1.405 42.134 40.800 -0.119 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.652 123.387 122.820 -0.142 0.000 1.908 93 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 93 A C 2.373 179.848 177.584 -0.182 0.000 1.181 93 A CA 1.564 53.524 52.037 -0.127 0.000 0.627 93 A CB -0.894 18.079 19.000 -0.044 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.445 94 V N -0.003 119.729 119.914 -0.303 0.000 2.270 94 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 94 V C 2.583 178.350 176.094 -0.545 0.000 1.043 94 V CA 2.204 64.141 62.300 -0.605 0.000 1.014 94 V CB -0.841 30.512 31.823 -0.784 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.284 119.970 120.500 -0.409 0.000 2.152 95 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 95 R C 2.486 178.674 176.300 -0.187 0.000 1.117 95 R CA 1.175 57.092 56.100 -0.305 0.000 0.981 95 R CB -0.346 29.868 30.300 -0.144 0.000 0.870 95 R HN 0.486 nan 8.270 nan 0.000 0.451 96 R N 0.344 120.727 120.500 -0.195 0.000 2.096 96 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 96 R C 2.327 178.612 176.300 -0.026 0.000 1.127 96 R CA 1.347 57.345 56.100 -0.170 0.000 0.968 96 R CB -0.309 29.759 30.300 -0.386 0.000 0.861 96 R HN 0.201 nan 8.270 nan 0.000 0.440 97 A N 1.099 123.861 122.820 -0.098 0.000 1.933 97 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 97 A C 2.322 179.825 177.584 -0.135 0.000 1.175 97 A CA 1.650 53.660 52.037 -0.047 0.000 0.628 97 A CB -0.517 18.528 19.000 0.075 0.000 0.814 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 A N -0.695 121.919 122.820 -0.343 0.000 1.930 98 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 98 A C 2.090 179.497 177.584 -0.296 0.000 1.175 98 A CA 1.599 53.309 52.037 -0.544 0.000 0.627 98 A CB -0.496 17.657 19.000 -1.411 0.000 0.815 98 A HN 0.605 nan 8.150 nan 0.000 0.443 99 L N -0.109 121.108 121.223 -0.010 0.000 2.093 99 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 99 L C 2.160 179.108 176.870 0.130 0.000 1.085 99 L CA 1.537 56.535 54.840 0.263 0.000 0.755 99 L CB -0.363 41.917 42.059 0.369 0.000 0.904 99 L HN 0.424 nan 8.230 nan 0.000 0.435 100 I N -0.337 120.297 120.570 0.108 0.000 2.226 100 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 100 I C 2.358 178.512 176.117 0.061 0.000 1.100 100 I CA 1.266 62.608 61.300 0.070 0.000 1.374 100 I CB -0.621 37.406 38.000 0.045 0.000 1.057 100 I HN 0.421 nan 8.210 nan 0.000 0.413 101 N N 1.447 120.159 118.700 0.021 0.000 2.069 101 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 101 N C 1.937 177.515 175.510 0.113 0.000 1.031 101 N CA 1.841 54.917 53.050 0.043 0.000 0.852 101 N CB -0.105 38.398 38.487 0.027 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.178 119.447 119.600 0.041 0.000 2.175 102 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 102 M C 2.178 178.443 176.300 -0.059 0.000 1.063 102 M CA 0.861 56.109 55.300 -0.087 0.000 1.119 102 M CB -0.063 32.350 32.600 -0.311 0.000 1.377 102 M HN -0.063 nan 8.290 nan 0.000 0.415 103 V N -0.159 119.757 119.914 0.004 0.000 2.427 103 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 103 V C 2.105 178.248 176.094 0.082 0.000 1.051 103 V CA 1.743 64.049 62.300 0.010 0.000 1.048 103 V CB -0.726 31.099 31.823 0.005 0.000 0.666 103 V HN 0.383 nan 8.190 nan 0.000 0.456 104 F N 0.540 120.481 119.950 -0.014 0.000 2.186 104 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 104 F C 2.494 178.319 175.800 0.041 0.000 1.090 104 F CA 2.166 60.178 58.000 0.021 0.000 1.307 104 F CB -0.134 38.894 39.000 0.046 0.000 1.019 104 F HN 0.122 nan 8.300 nan 0.000 0.489 105 Q N 0.112 120.109 119.800 0.329 0.000 2.020 105 Q HA -0.178 4.161 4.340 -0.001 0.000 0.198 105 Q C 2.073 178.134 176.000 0.103 0.000 0.974 105 Q CA 2.037 57.988 55.803 0.247 0.000 0.829 105 Q CB -0.106 28.794 28.738 0.270 0.000 0.894 105 Q HN 0.616 nan 8.270 nan 0.000 0.433 106 M N -2.378 117.241 119.600 0.031 0.000 2.313 106 M HA 0.373 4.852 4.480 -0.001 0.000 0.273 106 M C 0.294 176.585 176.300 -0.014 0.000 1.049 106 M CA 0.680 55.983 55.300 0.004 0.000 1.004 106 M CB 1.417 33.989 32.600 -0.046 0.000 1.461 106 M HN 0.115 nan 8.290 nan 0.000 0.514 107 G N 2.451 111.231 108.800 -0.033 0.000 2.721 107 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G C -0.053 174.824 174.900 -0.038 0.000 1.236 107 G CA 0.064 45.141 45.100 -0.038 0.000 0.786 107 G HN 0.649 nan 8.290 nan 0.000 0.616 108 E N -0.020 120.159 120.200 -0.035 0.000 2.118 108 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 108 E C 2.252 178.842 176.600 -0.017 0.000 0.992 108 E CA 2.198 58.579 56.400 -0.032 0.000 0.804 108 E CB -0.285 29.394 29.700 -0.034 0.000 0.741 108 E HN 0.628 nan 8.360 nan 0.000 0.458 109 T N 0.118 114.668 114.554 -0.007 0.000 2.746 109 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 109 T C 1.814 176.536 174.700 0.036 0.000 1.039 109 T CA 1.236 63.343 62.100 0.011 0.000 1.142 109 T CB -0.679 68.195 68.868 0.010 0.000 0.866 109 T HN 0.433 nan 8.240 nan 0.000 0.444 110 G N 1.263 110.084 108.800 0.036 0.000 2.421 110 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 110 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 110 G C 1.709 176.671 174.900 0.103 0.000 1.171 110 G CA 0.946 46.097 45.100 0.084 0.000 0.775 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 V N 1.678 121.567 119.914 -0.041 0.000 2.343 111 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 111 V C 3.307 179.418 176.094 0.028 0.000 1.051 111 V CA 1.853 64.066 62.300 -0.144 0.000 1.036 111 V CB -0.936 30.753 31.823 -0.222 0.000 0.654 111 V HN 0.461 nan 8.190 nan 0.000 0.451 112 A N 0.645 123.488 122.820 0.038 0.000 2.131 112 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 112 A C 2.235 179.877 177.584 0.097 0.000 1.158 112 A CA 1.617 53.686 52.037 0.053 0.000 0.665 112 A CB -0.901 18.116 19.000 0.028 0.000 0.795 112 A HN 0.572 nan 8.150 nan 0.000 0.460 113 G N -1.988 106.906 108.800 0.156 0.000 2.744 113 G HA2 0.091 4.051 3.960 -0.001 0.000 0.211 113 G HA3 0.091 4.051 3.960 -0.001 0.000 0.211 113 G C 0.553 175.538 174.900 0.142 0.000 1.143 113 G CA -0.049 45.134 45.100 0.139 0.000 0.788 113 G HN 0.479 nan 8.290 nan 0.000 0.534 114 F N 1.967 121.896 119.950 -0.035 0.000 2.833 114 F HA 0.164 4.690 4.527 -0.002 0.000 0.327 114 F C 2.034 177.811 175.800 -0.039 0.000 1.184 114 F CA -0.545 57.433 58.000 -0.037 0.000 1.328 114 F CB -0.041 38.920 39.000 -0.065 0.000 1.440 114 F HN -0.046 nan 8.300 nan 0.000 0.569 115 T N -0.263 114.338 114.554 0.078 0.000 2.620 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 115 T C 1.990 176.701 174.700 0.019 0.000 1.044 115 T CA 1.859 63.981 62.100 0.036 0.000 1.161 115 T CB -0.136 68.737 68.868 0.008 0.000 0.862 115 T HN 0.406 nan 8.240 nan 0.000 0.438 116 N N 0.816 119.518 118.700 0.003 0.000 2.166 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 116 N C 2.204 177.712 175.510 -0.002 0.000 1.019 116 N CA 1.074 54.118 53.050 -0.009 0.000 0.856 116 N CB -0.455 38.018 38.487 -0.023 0.000 0.993 116 N HN 0.304 nan 8.380 nan 0.000 0.426 117 S N 1.359 117.078 115.700 0.032 0.000 2.368 117 S HA 0.075 4.544 4.470 -0.001 0.000 0.224 117 S C 2.181 176.762 174.600 -0.032 0.000 1.029 117 S CA 0.442 58.655 58.200 0.022 0.000 0.988 117 S CB -0.174 63.090 63.200 0.108 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 1.382 122.602 121.223 -0.005 0.000 2.042 118 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 118 L C 2.753 179.601 176.870 -0.036 0.000 1.076 118 L CA 1.658 56.482 54.840 -0.026 0.000 0.749 118 L CB -0.538 41.528 42.059 0.011 0.000 0.893 118 L HN 0.337 nan 8.230 nan 0.000 0.432 119 R N 0.503 120.985 120.500 -0.030 0.000 2.081 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 119 R C 2.214 178.469 176.300 -0.076 0.000 1.131 119 R CA 1.573 57.647 56.100 -0.043 0.000 0.960 119 R CB -0.244 30.036 30.300 -0.033 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.550 120.100 119.600 -0.083 0.000 2.175 120 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 120 M C 2.245 178.435 176.300 -0.183 0.000 1.063 120 M CA 1.451 56.677 55.300 -0.124 0.000 1.119 120 M CB -0.149 32.397 32.600 -0.090 0.000 1.377 120 M HN 0.195 nan 8.290 nan 0.000 0.415 121 L N -0.292 120.853 121.223 -0.129 0.000 2.056 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 121 L C 2.630 179.425 176.870 -0.125 0.000 1.078 121 L CA 1.390 56.176 54.840 -0.091 0.000 0.749 121 L CB -0.620 41.399 42.059 -0.067 0.000 0.901 121 L HN 0.379 nan 8.230 nan 0.000 0.433 122 Q N -0.177 119.572 119.800 -0.085 0.000 2.181 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.205 122 Q C 1.994 177.913 176.000 -0.134 0.000 0.980 122 Q CA 1.477 57.241 55.803 -0.065 0.000 0.862 122 Q CB 0.101 28.816 28.738 -0.038 0.000 0.905 122 Q HN 0.551 nan 8.270 nan 0.000 0.429 123 Q N -0.396 119.285 119.800 -0.198 0.000 2.444 123 Q HA 0.006 4.345 4.340 -0.001 0.000 0.206 123 Q C -0.325 175.439 176.000 -0.394 0.000 0.948 123 Q CA 0.253 55.918 55.803 -0.230 0.000 0.946 123 Q CB 0.477 29.101 28.738 -0.190 0.000 1.027 123 Q HN 0.195 nan 8.270 nan 0.000 0.513 124 K N -0.057 119.935 120.400 -0.679 0.000 3.230 124 K HA -0.190 4.130 4.320 -0.001 0.000 0.285 124 K C -0.660 175.111 176.600 -1.383 0.000 1.196 124 K CA 0.545 55.990 56.287 -1.404 0.000 0.838 124 K CB -1.388 30.626 32.500 -0.810 0.000 1.262 124 K HN 0.220 nan 8.250 nan 0.000 0.492 125 R N 0.481 120.492 120.500 -0.816 0.000 3.657 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.220 125 R C 0.759 176.887 176.300 -0.286 0.000 1.548 125 R CA -0.354 55.468 56.100 -0.464 0.000 1.465 125 R CB -0.313 29.834 30.300 -0.255 0.000 1.330 125 R HN 0.260 nan 8.270 nan 0.000 0.707 126 W N 0.767 122.066 121.300 -0.000 0.000 2.317 126 W HA -0.237 4.423 4.660 0.000 0.000 0.318 126 W C 1.216 177.747 176.519 0.020 0.000 1.227 126 W CA 0.698 58.052 57.345 0.015 0.000 1.269 126 W CB -0.180 29.299 29.460 0.032 0.000 1.155 126 W HN 0.357 nan 8.180 nan 0.000 0.484 127 D N 0.133 120.659 120.400 0.211 0.000 2.144 127 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 127 D C 1.793 178.138 176.300 0.075 0.000 0.984 127 D CA 1.610 55.686 54.000 0.127 0.000 0.834 127 D CB -0.529 40.325 40.800 0.090 0.000 0.955 127 D HN 0.296 nan 8.370 nan 0.000 0.465 128 E N 0.484 120.705 120.200 0.036 0.000 2.072 128 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 128 E C 2.107 178.718 176.600 0.019 0.000 0.985 128 E CA 1.040 57.444 56.400 0.008 0.000 0.801 128 E CB -0.092 29.591 29.700 -0.028 0.000 0.750 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.421 124.259 122.820 0.029 0.000 1.908 129 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 129 A C 2.394 180.023 177.584 0.075 0.000 1.181 129 A CA 1.812 53.867 52.037 0.031 0.000 0.627 129 A CB -0.822 18.195 19.000 0.029 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.445 130 A N -0.678 122.212 122.820 0.116 0.000 1.908 130 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 130 A C 2.261 179.885 177.584 0.066 0.000 1.181 130 A CA 1.872 53.989 52.037 0.133 0.000 0.627 130 A CB -0.968 18.119 19.000 0.144 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.445 131 V N 1.026 120.960 119.914 0.034 0.000 2.295 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 131 V C 2.520 178.605 176.094 -0.016 0.000 1.049 131 V CA 2.143 64.436 62.300 -0.012 0.000 1.024 131 V CB -0.902 30.916 31.823 -0.009 0.000 0.648 131 V HN 0.739 nan 8.190 nan 0.000 0.447 132 N N 0.218 118.927 118.700 0.014 0.000 2.104 132 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 132 N C 1.901 177.457 175.510 0.077 0.000 1.024 132 N CA 1.567 54.630 53.050 0.021 0.000 0.853 132 N CB -0.124 38.376 38.487 0.022 0.000 1.008 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.850 122.168 121.223 0.157 0.000 2.127 133 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 133 L C 2.525 179.592 176.870 0.329 0.000 1.089 133 L CA 1.179 56.235 54.840 0.360 0.000 0.757 133 L CB -0.400 41.931 42.059 0.453 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.296 122.531 122.820 0.012 0.000 2.067 134 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 134 A C 1.306 178.722 177.584 -0.281 0.000 1.158 134 A CA 0.847 52.625 52.037 -0.432 0.000 0.661 134 A CB -0.273 18.278 19.000 -0.748 0.000 0.801 134 A HN 0.298 nan 8.150 nan 0.000 0.452 135 K N 1.733 122.090 120.400 -0.071 0.000 2.307 135 K HA 0.269 4.588 4.320 -0.001 0.000 0.240 135 K C -0.612 176.009 176.600 0.035 0.000 1.214 135 K CA 0.259 56.532 56.287 -0.025 0.000 1.149 135 K CB -0.120 32.358 32.500 -0.037 0.000 1.668 135 K HN 0.483 nan 8.250 nan 0.000 0.314 136 S N -0.960 114.824 115.700 0.139 0.000 2.565 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.269 136 S C 0.540 175.297 174.600 0.262 0.000 1.153 136 S CA -1.188 57.121 58.200 0.182 0.000 0.835 136 S CB 1.934 65.352 63.200 0.363 0.000 1.122 136 S HN 0.515 nan 8.310 nan 0.000 0.462 137 R N 0.012 120.642 120.500 0.217 0.000 2.091 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 137 R C 1.886 178.366 176.300 0.300 0.000 1.136 137 R CA 2.189 58.416 56.100 0.213 0.000 0.959 137 R CB -0.562 29.845 30.300 0.178 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.437 138 W N 0.739 122.171 121.300 0.220 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.909 178.555 176.519 0.211 0.000 1.241 138 W CA 2.081 59.569 57.345 0.239 0.000 1.264 138 W CB -1.089 28.598 29.460 0.378 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.483 139 Y N 1.527 121.826 120.300 -0.001 0.000 2.200 139 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.187 177.995 175.900 -0.154 0.000 1.137 139 Y CA 2.717 60.645 58.100 -0.288 0.000 1.163 139 Y CB -0.982 37.430 38.460 -0.079 0.000 0.988 139 Y HN 0.042 nan 8.280 nan 0.000 0.518 140 N N -0.601 118.145 118.700 0.077 0.000 2.244 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.183 140 N C 1.660 177.118 175.510 -0.087 0.000 1.016 140 N CA 1.269 54.314 53.050 -0.007 0.000 0.866 140 N CB -0.087 38.459 38.487 0.098 0.000 0.980 140 N HN 0.315 nan 8.380 nan 0.000 0.430 141 Q N -0.418 119.353 119.800 -0.048 0.000 2.096 141 Q HA 0.054 4.394 4.340 -0.001 0.000 0.197 141 Q C 0.519 176.456 176.000 -0.105 0.000 0.964 141 Q CA 1.145 56.922 55.803 -0.044 0.000 0.838 141 Q CB -0.142 28.613 28.738 0.028 0.000 0.906 141 Q HN 0.452 nan 8.270 nan 0.000 0.444 142 T N -2.158 112.287 114.554 -0.182 0.000 3.410 142 T HA 0.311 4.660 4.350 -0.001 0.000 0.328 142 T C -2.358 172.103 174.700 -0.399 0.000 1.567 142 T CA -1.574 60.398 62.100 -0.214 0.000 1.626 142 T CB 1.345 70.150 68.868 -0.106 0.000 0.939 142 T HN -0.093 nan 8.240 nan 0.000 0.656 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 1.333 178.357 177.300 -0.460 0.000 1.153 143 P CA 1.024 63.705 63.100 -0.699 0.000 0.848 143 P CB 0.210 31.541 31.700 -0.614 0.000 0.787 144 N N -0.229 118.299 118.700 -0.286 0.000 2.084 144 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 144 N C 2.006 177.409 175.510 -0.179 0.000 1.030 144 N CA 0.929 53.860 53.050 -0.197 0.000 0.849 144 N CB -0.657 37.746 38.487 -0.140 0.000 1.012 144 N HN 0.154 nan 8.380 nan 0.000 0.423 145 R N 0.981 121.384 120.500 -0.161 0.000 2.062 145 R HA -0.016 4.323 4.340 -0.001 0.000 0.231 145 R C 2.070 178.298 176.300 -0.119 0.000 1.136 145 R CA 1.349 57.401 56.100 -0.081 0.000 0.948 145 R CB -0.284 30.020 30.300 0.006 0.000 0.845 145 R HN 0.158 nan 8.270 nan 0.000 0.430 146 A N 1.603 124.195 122.820 -0.380 0.000 1.892 146 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 146 A C 2.051 179.507 177.584 -0.213 0.000 1.188 146 A CA 1.857 53.481 52.037 -0.687 0.000 0.631 146 A CB -0.450 17.750 19.000 -1.334 0.000 0.822 146 A HN 0.369 nan 8.150 nan 0.000 0.447 147 K N -0.747 119.568 120.400 -0.142 0.000 2.074 147 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 147 K C 2.330 178.926 176.600 -0.008 0.000 1.048 147 K CA 1.662 57.947 56.287 -0.004 0.000 0.926 147 K CB -0.234 32.245 32.500 -0.035 0.000 0.713 147 K HN 0.445 nan 8.250 nan 0.000 0.444 148 R N 0.429 120.882 120.500 -0.079 0.000 2.073 148 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 148 R C 2.369 178.707 176.300 0.064 0.000 1.134 148 R CA 1.452 57.463 56.100 -0.148 0.000 0.952 148 R CB -0.513 29.515 30.300 -0.453 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.390 121.416 119.914 0.187 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 149 V C 2.289 178.508 176.094 0.209 0.000 1.047 149 V CA 1.655 64.091 62.300 0.225 0.000 1.035 149 V CB -0.418 31.643 31.823 0.397 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N 0.130 120.906 120.570 0.343 0.000 2.226 150 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 150 I C 2.542 178.806 176.117 0.245 0.000 1.100 150 I CA 1.861 63.398 61.300 0.395 0.000 1.374 150 I CB -0.598 37.593 38.000 0.318 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.076 114.558 114.554 0.133 0.000 2.833 151 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 151 T C 1.871 176.587 174.700 0.027 0.000 1.054 151 T CA 1.875 64.017 62.100 0.070 0.000 1.135 151 T CB -0.286 68.597 68.868 0.027 0.000 0.869 151 T HN 0.387 nan 8.240 nan 0.000 0.466 152 T N 1.389 115.945 114.554 0.003 0.000 2.746 152 T HA 0.008 4.357 4.350 -0.001 0.000 0.267 152 T C 1.580 176.160 174.700 -0.199 0.000 1.039 152 T CA 1.049 63.066 62.100 -0.137 0.000 1.142 152 T CB -0.497 68.274 68.868 -0.162 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.798 120.710 119.950 -0.064 0.000 2.259 153 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 153 F C 2.770 178.473 175.800 -0.162 0.000 1.088 153 F CA 0.575 58.511 58.000 -0.106 0.000 1.358 153 F CB -0.046 38.995 39.000 0.070 0.000 1.040 153 F HN -0.054 nan 8.300 nan 0.000 0.505 154 R N 0.162 120.752 120.500 0.149 0.000 2.075 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.170 178.416 176.300 -0.090 0.000 1.126 154 R CA 1.939 58.098 56.100 0.098 0.000 0.963 154 R CB -0.316 30.059 30.300 0.125 0.000 0.858 154 R HN 0.329 nan 8.270 nan 0.000 0.435 155 T N -4.603 109.869 114.554 -0.138 0.000 3.037 155 T HA 0.192 4.542 4.350 -0.001 0.000 0.252 155 T C 1.323 175.845 174.700 -0.297 0.000 1.073 155 T CA 0.550 62.543 62.100 -0.178 0.000 1.091 155 T CB 0.693 69.502 68.868 -0.099 0.000 0.935 155 T HN 0.368 nan 8.240 nan 0.000 0.488 156 G N 1.659 110.223 108.800 -0.393 0.000 2.155 156 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.257 156 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.257 156 G C 0.271 174.937 174.900 -0.390 0.000 0.983 156 G CA 0.855 45.689 45.100 -0.444 0.000 0.676 156 G HN 1.269 nan 8.290 nan 0.000 0.528 157 T N -4.538 109.818 114.554 -0.330 0.000 2.888 157 T HA 0.580 4.930 4.350 -0.001 0.000 0.288 157 T C 0.328 174.865 174.700 -0.272 0.000 1.063 157 T CA -0.491 61.441 62.100 -0.280 0.000 1.010 157 T CB 1.372 70.184 68.868 -0.094 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.459 121.761 121.300 0.003 0.000 3.325 158 W HA 0.238 4.897 4.660 -0.001 0.000 0.370 158 W C 0.877 177.455 176.519 0.099 0.000 1.169 158 W CA -0.614 56.769 57.345 0.064 0.000 1.874 158 W CB 0.048 29.527 29.460 0.032 0.000 1.076 158 W HN 0.738 nan 8.180 nan 0.000 0.684 159 D N 0.922 121.445 120.400 0.206 0.000 2.149 159 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 159 D C 2.194 178.554 176.300 0.101 0.000 1.001 159 D CA 1.825 55.905 54.000 0.133 0.000 0.849 159 D CB -0.645 40.191 40.800 0.060 0.000 0.939 159 D HN 0.236 nan 8.370 nan 0.000 0.449 160 A N -0.555 122.306 122.820 0.070 0.000 2.121 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 160 A C 1.459 178.904 177.584 -0.232 0.000 1.154 160 A CA 0.901 52.871 52.037 -0.112 0.000 0.679 160 A CB -0.515 18.362 19.000 -0.204 0.000 0.795 160 A HN 0.292 nan 8.150 nan 0.000 0.458 161 Y N -0.503 119.859 120.300 0.105 0.000 2.498 161 Y HA 0.201 4.750 4.550 -0.001 0.000 0.259 161 Y C 0.557 176.478 175.900 0.036 0.000 1.086 161 Y CA -0.110 58.036 58.100 0.077 0.000 1.287 161 Y CB 0.364 38.892 38.460 0.113 0.000 1.146 161 Y HN 0.035 nan 8.280 nan 0.000 0.523 162 K N 2.018 122.522 120.400 0.173 0.000 2.379 162 K HA 0.050 4.369 4.320 -0.001 0.000 0.284 162 K C -0.007 176.624 176.600 0.052 0.000 1.044 162 K CA 0.470 56.814 56.287 0.095 0.000 0.974 162 K CB 0.298 32.855 32.500 0.095 0.000 0.962 162 K HN 0.300 nan 8.250 nan 0.000 0.474 163 N N 0.280 118.999 118.700 0.032 0.000 2.696 163 N HA -0.133 4.607 4.740 -0.001 0.000 0.148 163 N C -0.447 175.067 175.510 0.008 0.000 1.623 163 N CA 0.399 53.457 53.050 0.013 0.000 2.829 163 N CB -0.655 37.834 38.487 0.004 0.000 1.380 163 N HN 0.193 nan 8.380 nan 0.000 1.012 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.081 42.059 0.037 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502