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 2inq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 4.530 4.480 0.083 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 I N 3.620 124.278 120.570 0.148 0.000 2.439 2 I HA 0.568 4.838 4.170 0.166 0.000 0.283 2 I C -1.131 175.125 176.117 0.231 0.000 1.023 2 I CA -0.378 61.038 61.300 0.193 0.000 1.100 2 I CB 1.323 39.481 38.000 0.264 0.000 1.238 2 I HN 0.297 nan 8.210 nan 0.000 0.445 3 S N 6.525 122.358 115.700 0.221 0.000 2.690 3 S HA 0.374 5.029 4.470 0.307 0.000 0.285 3 S C -1.323 173.446 174.600 0.281 0.000 1.135 3 S CA -0.689 57.684 58.200 0.289 0.000 1.020 3 S CB 1.625 65.065 63.200 0.400 0.000 1.159 3 S HN 0.240 8.656 8.310 0.178 0.000 0.534 4 L N -1.296 120.129 121.223 0.337 0.000 2.466 4 L HA 0.279 4.807 4.340 0.313 0.000 0.258 4 L C -2.066 175.005 176.870 0.334 0.000 0.973 4 L CA -0.283 54.758 54.840 0.334 0.000 0.826 4 L CB 5.285 47.559 42.059 0.359 0.000 1.372 4 L HN 0.029 8.507 8.230 0.414 0.000 0.409 5 I N 1.172 121.937 120.570 0.325 0.000 2.656 5 I HA 0.853 5.430 4.170 0.284 -0.236 0.292 5 I C -2.682 173.652 176.117 0.361 0.000 1.144 5 I CA -1.853 59.618 61.300 0.285 0.000 1.038 5 I CB 4.775 42.853 38.000 0.131 0.000 1.244 5 I HN -0.274 8.164 8.210 0.381 0.000 0.420 6 A N 5.424 128.374 122.820 0.217 0.000 2.566 6 A HA 0.315 4.817 4.320 0.303 0.000 0.290 6 A C -2.116 175.500 177.584 0.053 0.000 1.071 6 A CA -0.280 51.865 52.037 0.180 0.000 0.658 6 A CB 2.009 21.041 19.000 0.052 0.000 1.285 6 A HN 0.159 8.408 8.150 0.166 0.000 0.427 7 A N 0.790 123.663 122.820 0.089 0.000 2.256 7 A HA 0.357 4.666 4.320 -0.018 0.000 0.317 7 A C -2.086 175.523 177.584 0.042 0.000 1.318 7 A CA -0.625 51.446 52.037 0.056 0.000 0.894 7 A CB 0.605 19.709 19.000 0.173 0.000 1.165 7 A HN 0.152 nan 8.150 nan 0.000 0.525 8 L N 2.649 123.829 121.223 -0.073 0.000 2.305 8 L HA 0.472 4.848 4.340 0.060 0.000 0.284 8 L C 0.777 177.667 176.870 0.033 0.000 1.013 8 L CA -0.221 54.614 54.840 -0.010 0.000 0.819 8 L CB 1.906 43.914 42.059 -0.085 0.000 1.227 8 L HN 0.730 8.760 8.230 -0.142 0.115 0.417 9 A N 5.257 128.159 122.820 0.135 0.000 2.621 9 A HA 0.482 4.821 4.320 0.032 0.000 0.267 9 A C 1.119 178.766 177.584 0.105 0.000 1.506 9 A CA -0.854 51.262 52.037 0.131 0.000 0.873 9 A CB 0.190 19.379 19.000 0.315 0.000 1.577 9 A HN 0.189 nan 8.150 nan 0.000 0.536 10 V N 1.641 121.609 119.914 0.090 0.000 2.572 10 V HA -0.040 4.119 4.120 0.065 0.000 0.291 10 V C -0.358 175.794 176.094 0.098 0.000 1.039 10 V CA 0.023 62.367 62.300 0.074 0.000 1.055 10 V CB 0.236 32.090 31.823 0.051 0.000 0.969 10 V HN -0.058 nan 8.190 nan 0.000 0.482 11 D N 4.318 124.774 120.400 0.093 0.000 2.988 11 D HA -0.157 4.535 4.640 0.086 0.000 0.221 11 D C -0.517 175.890 176.300 0.178 0.000 1.122 11 D CA 0.360 54.428 54.000 0.114 0.000 0.821 11 D CB -0.973 39.899 40.800 0.119 0.000 1.098 11 D HN 0.250 nan 8.370 nan 0.000 0.433 12 R N -2.340 118.260 120.500 0.167 0.000 3.322 12 R HA -0.423 4.028 4.340 0.185 0.000 0.253 12 R C -1.765 174.689 176.300 0.257 0.000 0.987 12 R CA 0.146 56.375 56.100 0.215 0.000 0.666 12 R CB -0.847 29.605 30.300 0.253 0.000 1.072 12 R HN -0.097 nan 8.270 nan 0.000 0.447 13 V N -2.756 117.277 119.914 0.198 0.000 2.465 13 V HA 0.097 4.378 4.120 0.069 -0.120 0.279 13 V C 0.167 176.343 176.094 0.138 0.000 1.045 13 V CA -1.422 60.948 62.300 0.117 0.000 0.938 13 V CB 0.688 32.548 31.823 0.062 0.000 0.986 13 V HN -0.459 7.829 8.190 0.178 0.009 0.467 14 I N 0.794 121.421 120.570 0.096 0.000 4.147 14 I HA 0.649 4.941 4.170 0.204 0.000 0.329 14 I C 0.737 176.883 176.117 0.048 0.000 1.424 14 I CA -0.702 60.688 61.300 0.151 0.000 1.127 14 I CB 0.602 38.762 38.000 0.267 0.000 1.128 14 I HN -0.174 8.035 8.210 -0.003 0.000 0.417 15 G N -0.029 108.737 108.800 -0.057 0.000 2.495 15 G HA2 0.331 4.206 3.960 -0.141 0.000 0.294 15 G HA3 0.331 4.241 3.960 -0.084 0.000 0.294 15 G C -3.101 171.709 174.900 -0.149 0.000 1.397 15 G CA 0.496 45.529 45.100 -0.111 0.000 0.790 15 G HN -0.685 nan 8.290 nan 0.000 0.486 16 M N -2.501 117.008 119.600 -0.151 0.000 3.385 16 M HA 0.074 4.480 4.480 -0.123 0.000 0.286 16 M C -0.077 176.148 176.300 -0.126 0.000 1.381 16 M CA -0.191 55.027 55.300 -0.136 0.000 0.813 16 M CB 3.203 35.716 32.600 -0.145 0.000 1.731 16 M HN 0.184 8.383 8.290 -0.153 0.000 0.460 17 E N -0.201 119.936 120.200 -0.106 0.000 2.153 17 E HA -0.102 4.183 4.350 -0.109 0.000 0.194 17 E C 0.408 176.941 176.600 -0.113 0.000 0.988 17 E CA 0.782 57.121 56.400 -0.101 0.000 0.811 17 E CB 0.074 29.730 29.700 -0.074 0.000 0.746 17 E HN 0.109 nan 8.360 nan 0.000 0.466 18 N N -1.020 117.611 118.700 -0.116 0.000 2.890 18 N HA 0.101 4.775 4.740 -0.111 0.000 0.317 18 N C -1.784 173.636 175.510 -0.150 0.000 1.355 18 N CA -0.695 52.285 53.050 -0.118 0.000 0.803 18 N CB 1.455 39.884 38.487 -0.097 0.000 1.465 18 N HN -0.532 nan 8.380 nan 0.000 0.591 19 A N 0.237 122.968 122.820 -0.148 0.000 2.615 19 A HA -0.156 4.057 4.320 -0.179 0.000 0.230 19 A C 0.355 177.768 177.584 -0.285 0.000 1.062 19 A CA 0.078 52.003 52.037 -0.187 0.000 0.758 19 A CB 0.309 19.216 19.000 -0.155 0.000 0.995 19 A HN -0.077 7.998 8.150 -0.124 0.000 0.511 20 M N 2.448 121.812 119.600 -0.394 0.000 2.248 20 M HA 0.098 4.154 4.480 -0.706 0.000 0.345 20 M C -1.285 174.526 176.300 -0.815 0.000 1.243 20 M CA -2.967 51.882 55.300 -0.751 0.000 1.090 20 M CB -0.349 31.673 32.600 -0.963 0.000 1.683 20 M HN -0.041 nan 8.290 nan 0.000 0.450 21 P HA 0.115 4.372 4.420 -0.272 0.000 0.238 21 P C -1.843 175.373 177.300 -0.141 0.000 1.794 21 P CA 0.091 62.945 63.100 -0.410 0.000 1.088 21 P CB -0.535 31.019 31.700 -0.243 0.000 1.923 22 W N 1.047 122.372 121.300 0.041 0.000 3.073 22 W HA 0.121 4.874 4.660 0.156 0.000 0.347 22 W C -1.480 175.059 176.519 0.033 0.000 1.059 22 W CA -0.568 56.836 57.345 0.098 0.000 1.075 22 W CB -0.246 29.290 29.460 0.127 0.000 1.467 22 W HN -0.523 nan 8.180 nan 0.000 0.555 23 N N 3.041 121.962 118.700 0.369 0.000 2.790 23 N HA 0.197 5.060 4.740 0.205 0.000 0.256 23 N C -2.016 173.553 175.510 0.097 0.000 1.409 23 N CA 0.522 53.687 53.050 0.191 0.000 0.799 23 N CB 0.351 38.893 38.487 0.092 0.000 1.170 23 N HN 0.110 nan 8.380 nan 0.000 0.507 24 L N 3.500 124.764 121.223 0.068 0.000 2.475 24 L HA 0.502 4.724 4.340 -0.197 0.000 0.253 24 L C -1.314 175.481 176.870 -0.125 0.000 1.137 24 L CA -2.334 52.408 54.840 -0.163 0.000 1.058 24 L CB 0.562 42.375 42.059 -0.411 0.000 1.382 24 L HN 0.269 8.628 8.230 0.214 0.000 0.416 25 P HA -0.137 4.278 4.420 -0.007 0.000 0.220 25 P C -0.331 176.939 177.300 -0.049 0.000 1.148 25 P CA 1.918 64.998 63.100 -0.033 0.000 0.803 25 P CB -0.222 31.471 31.700 -0.012 0.000 0.782 26 A N -0.205 122.533 122.820 -0.137 0.000 1.834 26 A HA -0.367 3.946 4.320 -0.013 0.000 0.216 26 A C 1.426 178.991 177.584 -0.031 0.000 1.203 26 A CA 2.791 54.755 52.037 -0.121 0.000 0.621 26 A CB -0.681 18.158 19.000 -0.268 0.000 0.841 26 A HN -0.424 7.730 8.150 -0.158 -0.099 0.446 27 D N -1.401 118.877 120.400 -0.204 0.000 2.149 27 D HA -0.267 4.595 4.640 0.370 0.000 0.194 27 D C 2.104 178.557 176.300 0.256 0.000 1.001 27 D CA 2.686 56.740 54.000 0.090 0.000 0.849 27 D CB -0.170 40.552 40.800 -0.129 0.000 0.939 27 D HN -0.052 8.039 8.370 -0.466 0.000 0.449 28 L N -0.987 120.309 121.223 0.123 0.000 2.079 28 L HA -0.368 4.088 4.340 0.194 0.000 0.210 28 L C 2.493 179.481 176.870 0.197 0.000 1.081 28 L CA 2.131 57.066 54.840 0.158 0.000 0.752 28 L CB -0.524 41.583 42.059 0.080 0.000 0.896 28 L HN -0.557 7.676 8.230 0.023 0.010 0.433 29 A N -0.410 122.509 122.820 0.165 0.000 2.119 29 A HA -0.063 4.317 4.320 0.099 0.000 0.217 29 A C 1.791 179.478 177.584 0.172 0.000 1.153 29 A CA 1.072 53.193 52.037 0.140 0.000 0.692 29 A CB -1.459 17.616 19.000 0.123 0.000 0.799 29 A HN 0.258 nan 8.150 nan 0.000 0.458 30 W N -0.258 121.072 121.300 0.050 0.000 2.576 30 W HA -0.018 4.572 4.660 -0.116 0.000 0.275 30 W C 0.530 177.026 176.519 -0.038 0.000 1.241 30 W CA -0.935 56.378 57.345 -0.053 0.000 1.328 30 W CB 0.773 30.172 29.460 -0.102 0.000 1.092 30 W HN -0.372 nan 8.180 nan 0.000 0.586 31 F N 2.469 122.430 119.950 0.019 0.000 2.075 31 F HA -0.487 3.963 4.527 -0.129 0.000 0.297 31 F C 1.673 177.349 175.800 -0.207 0.000 1.113 31 F CA 3.010 60.957 58.000 -0.090 0.000 1.218 31 F CB 0.428 39.441 39.000 0.023 0.000 0.984 31 F HN 0.054 8.511 8.300 0.425 0.098 0.472 32 K N 0.312 120.601 120.400 -0.184 0.000 2.074 32 K HA -0.415 3.690 4.320 -0.359 0.000 0.209 32 K C 2.789 179.171 176.600 -0.363 0.000 1.048 32 K CA 2.609 58.731 56.287 -0.274 0.000 0.926 32 K CB -0.259 32.193 32.500 -0.079 0.000 0.713 32 K HN -0.361 7.918 8.250 0.047 0.000 0.444 33 R N 0.470 120.749 120.500 -0.369 0.000 2.097 33 R HA -0.201 3.956 4.340 -0.305 0.000 0.236 33 R C 1.845 177.842 176.300 -0.505 0.000 1.135 33 R CA 2.222 58.074 56.100 -0.414 0.000 0.934 33 R CB -0.158 29.848 30.300 -0.490 0.000 0.846 33 R HN 0.434 nan 8.270 nan 0.000 0.431 34 N N -2.983 115.294 118.700 -0.705 0.000 2.398 34 N HA 0.058 4.461 4.740 -0.562 0.000 0.188 34 N C 1.168 176.281 175.510 -0.662 0.000 1.122 34 N CA 0.462 53.085 53.050 -0.711 0.000 0.866 34 N CB 0.287 38.172 38.487 -1.002 0.000 0.970 34 N HN 0.052 7.923 8.380 -0.849 0.000 0.462 35 T N -1.643 112.510 114.554 -0.668 0.000 2.988 35 T HA -0.026 3.974 4.350 -0.583 0.000 0.240 35 T C 0.104 174.559 174.700 -0.408 0.000 1.014 35 T CA 0.088 61.806 62.100 -0.637 0.000 1.155 35 T CB 0.436 68.691 68.868 -1.021 0.000 0.872 35 T HN -0.605 nan 8.240 nan 0.000 0.440 36 L N 3.531 124.545 121.223 -0.348 0.000 2.558 36 L HA -0.470 3.752 4.340 -0.198 0.000 0.301 36 L C -0.494 176.264 176.870 -0.186 0.000 1.267 36 L CA 1.626 56.331 54.840 -0.225 0.000 0.854 36 L CB 0.616 42.565 42.059 -0.185 0.000 1.103 36 L HN -0.180 7.701 8.230 -0.394 0.113 0.522 37 D N 0.488 120.807 120.400 -0.136 0.000 2.689 37 D HA -0.290 4.295 4.640 -0.091 0.000 0.237 37 D C -0.469 175.762 176.300 -0.115 0.000 1.148 37 D CA 1.701 55.636 54.000 -0.109 0.000 0.656 37 D CB -0.780 39.961 40.800 -0.099 0.000 1.050 37 D HN -0.136 8.157 8.370 -0.128 0.000 0.426 38 K N -1.478 118.846 120.400 -0.126 0.000 2.578 38 K HA 0.308 4.569 4.320 -0.098 0.000 0.269 38 K C -2.884 173.647 176.600 -0.116 0.000 0.941 38 K CA -1.657 54.557 56.287 -0.121 0.000 0.847 38 K CB 1.752 34.159 32.500 -0.155 0.000 1.397 38 K HN -0.446 nan 8.250 nan 0.000 0.422 39 P HA 0.110 4.620 4.420 -0.089 -0.143 0.280 39 P C -1.953 175.286 177.300 -0.101 0.000 1.244 39 P CA -0.593 62.455 63.100 -0.087 0.000 0.784 39 P CB 0.561 32.222 31.700 -0.064 0.000 0.913 40 V N 2.369 122.218 119.914 -0.108 0.000 2.876 40 V HA 0.778 4.988 4.120 -0.122 -0.163 0.312 40 V C -0.724 175.289 176.094 -0.136 0.000 1.085 40 V CA -1.978 60.252 62.300 -0.116 0.000 0.945 40 V CB 2.449 34.218 31.823 -0.090 0.000 1.017 40 V HN 0.181 8.307 8.190 -0.106 0.000 0.428 41 I N 5.651 126.114 120.570 -0.178 0.000 2.389 41 I HA 0.749 4.803 4.170 -0.194 0.000 0.288 41 I C 0.559 176.545 176.117 -0.217 0.000 0.999 41 I CA -0.856 60.313 61.300 -0.218 0.000 1.129 41 I CB 0.187 38.016 38.000 -0.285 0.000 1.288 41 I HN 0.155 nan 8.210 nan 0.000 0.444 42 M N 4.982 124.481 119.600 -0.168 0.000 2.464 42 M HA 0.809 5.194 4.480 -0.159 0.000 0.308 42 M C 1.692 177.940 176.300 -0.086 0.000 1.127 42 M CA -1.220 54.008 55.300 -0.120 0.000 0.913 42 M CB 0.553 33.135 32.600 -0.031 0.000 1.689 42 M HN 0.079 nan 8.290 nan 0.000 0.445 43 G N 1.745 110.508 108.800 -0.062 0.000 2.680 43 G HA2 -0.037 3.925 3.960 0.004 0.000 0.274 43 G HA3 -0.037 3.934 3.960 0.019 0.000 0.274 43 G C 0.224 175.173 174.900 0.082 0.000 1.292 43 G CA -0.500 44.605 45.100 0.009 0.000 1.007 43 G HN 0.269 nan 8.290 nan 0.000 0.578 44 R N -0.281 120.296 120.500 0.127 0.000 2.060 44 R HA -0.194 4.301 4.340 0.258 0.000 0.225 44 R C 2.249 178.672 176.300 0.206 0.000 1.155 44 R CA 0.617 56.831 56.100 0.190 0.000 0.930 44 R CB -0.251 30.118 30.300 0.115 0.000 0.829 44 R HN -0.033 nan 8.270 nan 0.000 0.433 45 H N 1.332 120.483 119.070 0.135 0.000 2.390 45 H HA 0.136 4.745 4.556 0.087 0.000 0.298 45 H C 3.020 178.375 175.328 0.045 0.000 1.106 45 H CA 1.579 57.675 56.048 0.081 0.000 1.297 45 H CB -0.240 29.548 29.762 0.043 0.000 1.375 45 H HN 0.391 nan 8.280 nan 0.000 0.509 46 T N 1.552 116.209 114.554 0.173 0.000 2.833 46 T HA -0.234 4.144 4.350 0.046 0.000 0.269 46 T C 2.512 177.263 174.700 0.085 0.000 1.054 46 T CA 0.836 62.985 62.100 0.081 0.000 1.135 46 T CB 0.087 68.977 68.868 0.037 0.000 0.869 46 T HN 0.173 nan 8.240 nan 0.000 0.466 47 W N 4.389 125.675 121.300 -0.024 0.000 2.388 47 W HA -0.104 4.512 4.660 -0.073 0.000 0.294 47 W C 0.923 177.439 176.519 -0.006 0.000 1.212 47 W CA 0.444 57.758 57.345 -0.051 0.000 1.271 47 W CB 0.187 29.587 29.460 -0.100 0.000 1.126 47 W HN 0.116 nan 8.180 nan 0.000 0.535 48 E N -0.684 119.337 120.200 -0.297 0.000 2.418 48 E HA -0.199 3.701 4.350 -0.750 0.000 0.197 48 E C 2.375 178.811 176.600 -0.274 0.000 1.026 48 E CA 1.166 57.321 56.400 -0.407 0.000 0.862 48 E CB -0.463 29.182 29.700 -0.091 0.000 0.799 48 E HN -0.063 8.234 8.360 0.027 0.079 0.518 49 S N 0.187 115.785 115.700 -0.169 0.000 2.371 49 S HA -0.134 4.267 4.470 -0.116 0.000 0.221 49 S C 1.565 176.062 174.600 -0.173 0.000 1.036 49 S CA 1.344 59.467 58.200 -0.128 0.000 0.965 49 S CB -0.162 62.996 63.200 -0.069 0.000 0.845 49 S HN -0.048 nan 8.310 nan 0.000 0.475 50 I N 0.591 121.047 120.570 -0.191 0.000 2.567 50 I HA -0.425 3.664 4.170 -0.137 0.000 0.257 50 I C 1.584 177.560 176.117 -0.234 0.000 1.184 50 I CA 0.896 62.093 61.300 -0.172 0.000 1.451 50 I CB -0.195 37.753 38.000 -0.088 0.000 1.089 50 I HN -0.194 7.924 8.210 -0.153 0.000 0.441 51 G N 0.526 109.096 108.800 -0.382 0.000 2.302 51 G HA2 -0.310 3.400 3.960 -0.418 0.000 0.263 51 G HA3 -0.310 3.500 3.960 -0.251 0.000 0.263 51 G C -0.305 174.345 174.900 -0.416 0.000 0.995 51 G CA 0.429 45.303 45.100 -0.377 0.000 0.622 51 G HN 0.143 nan 8.290 nan 0.000 0.538 52 R N -0.964 119.315 120.500 -0.369 0.000 2.728 52 R HA 0.255 4.489 4.340 -0.176 0.000 0.274 52 R C -3.402 172.959 176.300 0.102 0.000 1.030 52 R CA -2.483 53.527 56.100 -0.151 0.000 0.876 52 R CB 0.131 30.406 30.300 -0.041 0.000 1.259 52 R HN -0.496 nan 8.270 nan 0.000 0.468 53 P HA -0.009 4.806 4.420 0.358 -0.180 0.267 53 P C 0.209 177.588 177.300 0.131 0.000 1.209 53 P CA -0.287 62.970 63.100 0.262 0.000 0.763 53 P CB 0.272 32.078 31.700 0.176 0.000 0.816 54 L N 6.404 127.699 121.223 0.120 0.000 2.698 54 L HA 0.079 4.479 4.340 0.100 0.000 0.272 54 L C -0.768 176.127 176.870 0.041 0.000 1.154 54 L CA -0.948 53.945 54.840 0.089 0.000 0.964 54 L CB -0.683 41.433 42.059 0.095 0.000 1.272 54 L HN 0.031 nan 8.230 nan 0.000 0.483 55 P HA -0.155 4.272 4.420 0.012 0.000 0.265 55 P C 1.302 178.592 177.300 -0.016 0.000 1.187 55 P CA 0.046 63.152 63.100 0.010 0.000 0.766 55 P CB 0.557 32.263 31.700 0.010 0.000 0.820 56 G N 2.646 111.432 108.800 -0.024 0.000 2.258 56 G HA2 -0.324 3.613 3.960 -0.038 0.000 0.274 56 G HA3 -0.324 3.607 3.960 -0.048 0.000 0.274 56 G C -0.394 174.470 174.900 -0.060 0.000 1.021 56 G CA 0.477 45.552 45.100 -0.042 0.000 0.798 56 G HN 0.485 nan 8.290 nan 0.000 0.507 57 R N -1.090 119.379 120.500 -0.052 0.000 2.584 57 R HA 0.166 4.457 4.340 -0.082 0.000 0.276 57 R C -1.802 174.462 176.300 -0.061 0.000 1.046 57 R CA -0.896 55.162 56.100 -0.070 0.000 0.906 57 R CB 2.878 33.126 30.300 -0.087 0.000 1.215 57 R HN -0.219 nan 8.270 nan 0.000 0.449 58 K N 3.487 123.844 120.400 -0.072 0.000 2.307 58 K HA -0.103 4.175 4.320 -0.070 0.000 0.285 58 K C 0.290 176.832 176.600 -0.096 0.000 1.073 58 K CA 0.367 56.608 56.287 -0.076 0.000 0.996 58 K CB -0.094 32.362 32.500 -0.072 0.000 0.994 58 K HN 0.358 8.561 8.250 -0.077 0.000 0.452 59 N N 7.714 126.349 118.700 -0.108 0.000 2.416 59 N HA -0.041 4.626 4.740 -0.121 0.000 0.265 59 N C -1.664 173.691 175.510 -0.259 0.000 1.195 59 N CA 0.378 53.336 53.050 -0.154 0.000 0.943 59 N CB 0.567 38.969 38.487 -0.141 0.000 1.115 59 N HN 0.143 nan 8.380 nan 0.000 0.481 60 I N 4.325 124.747 120.570 -0.247 0.000 2.436 60 I HA 0.353 4.480 4.170 -0.355 -0.170 0.289 60 I C 0.221 176.139 176.117 -0.332 0.000 1.010 60 I CA -0.751 60.377 61.300 -0.286 0.000 1.098 60 I CB 2.655 40.551 38.000 -0.175 0.000 1.266 60 I HN 0.286 8.382 8.210 -0.190 0.000 0.434 61 I N 7.484 127.771 120.570 -0.471 0.000 2.530 61 I HA 0.624 4.609 4.170 -0.309 0.000 0.297 61 I C -0.654 175.350 176.117 -0.188 0.000 1.011 61 I CA -0.978 60.069 61.300 -0.422 0.000 1.107 61 I CB 1.103 38.589 38.000 -0.856 0.000 1.285 61 I HN 0.253 nan 8.210 nan 0.000 0.436 62 L N 6.789 127.962 121.223 -0.085 0.000 2.319 62 L HA 0.736 5.102 4.340 0.043 0.000 0.281 62 L C -0.281 176.629 176.870 0.068 0.000 1.005 62 L CA -0.261 54.589 54.840 0.017 0.000 0.828 62 L CB 0.251 42.321 42.059 0.019 0.000 1.227 62 L HN 0.201 nan 8.230 nan 0.000 0.415 63 S N 2.226 117.994 115.700 0.113 0.000 2.656 63 S HA 0.256 4.783 4.470 0.096 0.000 0.265 63 S C 1.371 176.032 174.600 0.103 0.000 1.132 63 S CA -0.268 58.002 58.200 0.116 0.000 0.819 63 S CB 1.380 64.665 63.200 0.142 0.000 1.119 63 S HN 0.101 nan 8.310 nan 0.000 0.476 64 S N 1.833 117.577 115.700 0.073 0.000 2.384 64 S HA 0.116 4.613 4.470 0.046 0.000 0.217 64 S C 0.053 174.662 174.600 0.014 0.000 1.041 64 S CA 0.172 58.398 58.200 0.043 0.000 0.948 64 S CB -0.167 63.053 63.200 0.034 0.000 0.872 64 S HN 0.196 nan 8.310 nan 0.000 0.512 65 Q N 3.525 123.324 119.800 -0.001 0.000 2.326 65 Q HA -0.021 4.288 4.340 -0.052 0.000 0.314 65 Q C -2.093 173.832 176.000 -0.125 0.000 1.091 65 Q CA -0.602 55.170 55.803 -0.052 0.000 0.974 65 Q CB 0.142 28.851 28.738 -0.049 0.000 1.220 65 Q HN -0.186 8.095 8.270 0.017 0.000 0.398 66 P HA -0.168 4.095 4.420 -0.261 0.000 0.270 66 P C -0.348 176.578 177.300 -0.625 0.000 1.216 66 P CA 0.032 62.952 63.100 -0.301 0.000 0.788 66 P CB 0.717 32.275 31.700 -0.237 0.000 0.883 67 G N -3.006 105.173 108.800 -1.034 0.000 2.572 67 G HA2 0.035 1.920 3.960 -3.458 0.000 0.261 67 G HA3 0.035 2.287 3.960 -2.847 0.000 0.261 67 G C -0.842 173.335 174.900 -1.205 0.000 1.197 67 G CA -0.798 42.950 45.100 -2.252 0.000 0.870 67 G HN -0.062 7.757 8.290 -0.785 0.000 0.548 68 T N -5.239 108.774 114.554 -0.901 0.000 3.399 68 T HA 0.120 4.335 4.350 -0.226 0.000 0.305 68 T C -1.441 173.319 174.700 0.100 0.000 0.983 68 T CA -0.319 61.664 62.100 -0.196 0.000 0.967 68 T CB 0.658 69.517 68.868 -0.015 0.000 1.186 68 T HN -0.268 7.346 8.240 -1.043 0.000 0.504 69 D N 1.028 121.553 120.400 0.207 0.000 2.648 69 D HA 0.044 4.791 4.640 0.179 0.000 0.244 69 D C -0.271 176.183 176.300 0.257 0.000 1.244 69 D CA -0.083 54.074 54.000 0.261 0.000 0.772 69 D CB 1.748 42.736 40.800 0.314 0.000 1.379 69 D HN -0.543 7.931 8.370 0.174 0.000 0.428 70 D N 2.815 123.298 120.400 0.139 0.000 2.379 70 D HA 0.329 5.039 4.640 0.117 0.000 0.208 70 D C 1.335 177.662 176.300 0.045 0.000 1.065 70 D CA 0.383 54.438 54.000 0.093 0.000 0.848 70 D CB 0.313 41.148 40.800 0.059 0.000 0.949 70 D HN 0.224 nan 8.370 nan 0.000 0.509 71 R N 0.946 121.464 120.500 0.029 0.000 2.313 71 R HA 0.128 4.467 4.340 -0.001 0.000 0.199 71 R C 0.041 176.276 176.300 -0.109 0.000 0.958 71 R CA -0.004 56.091 56.100 -0.008 0.000 1.047 71 R CB 0.606 30.938 30.300 0.052 0.000 0.955 71 R HN -0.092 nan 8.270 nan 0.000 0.481 72 V N -2.416 117.371 119.914 -0.211 0.000 2.760 72 V HA 0.414 4.331 4.120 -0.338 0.000 0.309 72 V C -1.537 174.315 176.094 -0.403 0.000 1.077 72 V CA -1.817 60.222 62.300 -0.434 0.000 0.910 72 V CB 2.297 33.562 31.823 -0.931 0.000 1.008 72 V HN -0.669 nan 8.190 nan 0.000 0.424 73 T N 6.636 120.996 114.554 -0.324 0.000 2.739 73 T HA 0.183 4.497 4.350 -0.061 0.000 0.298 73 T C 0.592 175.146 174.700 -0.242 0.000 0.929 73 T CA 0.650 62.645 62.100 -0.174 0.000 1.014 73 T CB 0.337 69.146 68.868 -0.099 0.000 0.914 73 T HN 0.124 8.182 8.240 -0.302 0.000 0.509 74 W N 9.588 130.804 121.300 -0.140 0.000 2.238 74 W HA 0.060 4.625 4.660 -0.158 0.000 0.321 74 W C -0.931 175.539 176.519 -0.081 0.000 1.293 74 W CA -0.230 57.035 57.345 -0.134 0.000 1.204 74 W CB 0.835 30.211 29.460 -0.139 0.000 1.167 74 W HN 0.342 nan 8.180 nan 0.000 0.553 75 V N -0.174 119.828 119.914 0.148 0.000 2.841 75 V HA 0.429 4.698 4.120 0.097 -0.091 0.310 75 V C 0.893 177.049 176.094 0.103 0.000 1.090 75 V CA -1.188 61.170 62.300 0.097 0.000 0.930 75 V CB 2.181 34.034 31.823 0.050 0.000 1.014 75 V HN 0.802 9.100 8.190 0.180 0.000 0.425 76 K N 6.094 126.543 120.400 0.081 0.000 2.675 76 K HA 0.477 4.845 4.320 0.081 0.000 0.213 76 K C -1.015 175.624 176.600 0.064 0.000 1.074 76 K CA -0.407 55.923 56.287 0.071 0.000 1.172 76 K CB -0.081 32.449 32.500 0.050 0.000 0.927 76 K HN 0.390 nan 8.250 nan 0.000 0.471 77 S N -2.177 113.568 115.700 0.075 0.000 2.678 77 S HA -0.009 4.505 4.470 0.073 0.000 0.290 77 S C 0.950 175.608 174.600 0.097 0.000 1.047 77 S CA -0.183 58.060 58.200 0.072 0.000 0.851 77 S CB 0.577 63.805 63.200 0.047 0.000 1.058 77 S HN -0.595 7.708 8.310 0.081 0.056 0.451 78 V N 6.774 126.745 119.914 0.095 0.000 2.295 78 V HA -0.262 4.014 4.120 0.260 0.000 0.246 78 V C 2.449 178.581 176.094 0.064 0.000 1.049 78 V CA 1.951 64.316 62.300 0.108 0.000 1.024 78 V CB -0.875 30.891 31.823 -0.094 0.000 0.648 78 V HN 0.596 nan 8.190 nan 0.000 0.447 79 D N 0.294 120.705 120.400 0.019 0.000 2.133 79 D HA -0.220 4.422 4.640 0.003 0.000 0.195 79 D C 1.755 178.078 176.300 0.037 0.000 0.997 79 D CA 1.468 55.477 54.000 0.014 0.000 0.840 79 D CB 0.238 41.041 40.800 0.006 0.000 0.947 79 D HN 0.365 nan 8.370 nan 0.000 0.452 80 E N -0.326 119.902 120.200 0.046 0.000 2.038 80 E HA -0.202 4.170 4.350 0.036 0.000 0.195 80 E C 0.715 177.349 176.600 0.058 0.000 1.000 80 E CA 0.338 56.767 56.400 0.047 0.000 0.803 80 E CB 0.243 29.973 29.700 0.050 0.000 0.750 80 E HN 0.016 nan 8.360 nan 0.000 0.448 81 A N -1.102 121.773 122.820 0.091 0.000 1.863 81 A HA -0.341 4.021 4.320 0.069 0.000 0.218 81 A C 1.579 179.225 177.584 0.103 0.000 1.233 81 A CA 2.526 54.631 52.037 0.113 0.000 0.655 81 A CB 0.183 19.329 19.000 0.244 0.000 0.839 81 A HN -0.229 7.812 8.150 0.104 0.171 0.454 82 I N -1.355 119.297 120.570 0.137 0.000 2.151 82 I HA -0.541 3.703 4.170 0.123 0.000 0.243 82 I C 3.376 179.528 176.117 0.058 0.000 1.080 82 I CA 2.648 64.013 61.300 0.108 0.000 1.339 82 I CB -0.754 37.305 38.000 0.097 0.000 1.039 82 I HN -0.469 7.838 8.210 0.163 0.000 0.409 83 A N 1.980 124.827 122.820 0.045 0.000 2.067 83 A HA -0.128 4.207 4.320 0.024 0.000 0.219 83 A C 2.256 179.852 177.584 0.020 0.000 1.158 83 A CA 1.150 53.203 52.037 0.027 0.000 0.661 83 A CB -1.054 17.959 19.000 0.022 0.000 0.801 83 A HN 0.210 nan 8.150 nan 0.000 0.452 84 A N -1.884 120.950 122.820 0.024 0.000 2.235 84 A HA 0.089 4.412 4.320 0.005 0.000 0.208 84 A C 0.226 177.807 177.584 -0.005 0.000 1.172 84 A CA 0.126 52.168 52.037 0.008 0.000 0.786 84 A CB -0.164 18.841 19.000 0.008 0.000 0.804 84 A HN 0.164 nan 8.150 nan 0.000 0.479 85 C N -2.454 116.849 119.300 0.005 0.000 3.183 85 C HA 0.190 4.638 4.460 -0.020 0.000 0.285 85 C C 1.598 176.585 174.990 -0.004 0.000 1.313 85 C CA -1.738 57.276 59.018 -0.006 0.000 1.711 85 C CB -0.595 27.146 27.740 0.003 0.000 2.135 85 C HN 0.227 8.258 8.230 0.017 0.209 0.651 86 G N 2.066 110.867 108.800 0.002 0.000 2.561 86 G HA2 -0.254 3.708 3.960 0.003 0.000 0.289 86 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.289 86 G C -1.149 173.753 174.900 0.004 0.000 1.169 86 G CA 0.176 45.277 45.100 0.001 0.000 0.980 86 G HN -0.136 nan 8.290 nan 0.000 0.550 87 D N 1.472 121.872 120.400 0.000 0.000 2.420 87 D HA 0.436 5.080 4.640 0.007 0.000 0.255 87 D C -0.239 176.059 176.300 -0.003 0.000 1.185 87 D CA -0.431 53.570 54.000 0.002 0.000 0.904 87 D CB 0.900 41.701 40.800 0.002 0.000 1.102 87 D HN -0.100 nan 8.370 nan 0.000 0.534 88 V N 1.148 121.061 119.914 -0.001 0.000 3.019 88 V HA 0.489 4.601 4.120 -0.013 0.000 0.317 88 V C -1.809 174.284 176.094 -0.002 0.000 1.094 88 V CA -3.652 58.642 62.300 -0.009 0.000 1.000 88 V CB 0.696 32.509 31.823 -0.017 0.000 1.060 88 V HN -0.333 nan 8.190 nan 0.000 0.443 89 P HA -0.057 4.365 4.420 0.003 0.000 0.222 89 P C -0.567 176.739 177.300 0.011 0.000 1.147 89 P CA 1.096 64.195 63.100 -0.001 0.000 0.790 89 P CB 0.430 32.123 31.700 -0.012 0.000 0.780 90 E N -2.656 117.547 120.200 0.005 0.000 2.552 90 E HA 0.062 4.436 4.350 0.041 0.000 0.297 90 E C -2.316 174.285 176.600 0.001 0.000 1.038 90 E CA -0.226 56.188 56.400 0.022 0.000 0.856 90 E CB 1.614 31.338 29.700 0.040 0.000 1.222 90 E HN -0.615 nan 8.360 nan 0.000 0.422 91 I N 3.986 124.572 120.570 0.027 0.000 2.392 91 I HA 0.134 4.285 4.170 -0.031 0.000 0.295 91 I C -1.137 174.981 176.117 0.001 0.000 0.985 91 I CA -0.629 60.674 61.300 0.004 0.000 1.221 91 I CB 2.040 40.060 38.000 0.033 0.000 1.366 91 I HN 0.352 8.595 8.210 0.056 0.000 0.467 92 M N 5.453 125.014 119.600 -0.065 0.000 2.336 92 M HA 0.379 4.849 4.480 -0.017 0.000 0.342 92 M C 0.445 176.704 176.300 -0.069 0.000 1.128 92 M CA -1.265 53.991 55.300 -0.074 0.000 1.016 92 M CB -0.082 32.399 32.600 -0.197 0.000 1.665 92 M HN 0.252 8.489 8.290 -0.088 0.000 0.445 93 V N 4.269 124.178 119.914 -0.008 0.000 2.483 93 V HA 0.269 4.269 4.120 -0.200 0.000 0.295 93 V C -0.709 175.403 176.094 0.029 0.000 1.035 93 V CA -0.579 61.663 62.300 -0.096 0.000 0.896 93 V CB 1.627 33.328 31.823 -0.203 0.000 0.986 93 V HN 0.300 nan 8.190 nan 0.000 0.447 94 I N 0.837 121.343 120.570 -0.106 0.000 3.266 94 I HA 0.490 4.759 4.170 0.165 0.000 0.346 94 I C 1.124 176.984 176.117 -0.429 0.000 1.458 94 I CA -0.514 60.763 61.300 -0.038 0.000 0.997 94 I CB -0.742 37.339 38.000 0.135 0.000 1.733 94 I HN 0.273 8.393 8.210 -0.149 0.000 0.507 95 G N 2.409 110.432 108.800 -1.295 0.000 2.581 95 G HA2 -0.271 2.686 3.960 -1.672 0.000 0.289 95 G HA3 -0.271 2.609 3.960 -1.800 0.000 0.289 95 G C 0.242 174.844 174.900 -0.497 0.000 1.303 95 G CA -0.904 43.292 45.100 -1.507 0.000 0.931 95 G HN -0.037 nan 8.290 nan 0.000 0.555 96 G N 0.120 108.777 108.800 -0.239 0.000 2.583 96 G HA2 -0.045 3.869 3.960 -0.076 0.000 0.275 96 G HA3 -0.045 3.912 3.960 -0.006 0.000 0.275 96 G C 0.631 175.536 174.900 0.008 0.000 1.342 96 G CA -1.003 44.034 45.100 -0.105 0.000 1.030 96 G HN -0.069 nan 8.290 nan 0.000 0.520 97 G N -0.094 108.821 108.800 0.192 0.000 2.830 97 G HA2 -0.407 3.740 3.960 0.311 0.000 0.230 97 G HA3 -0.407 3.663 3.960 0.182 0.000 0.230 97 G C 2.013 177.016 174.900 0.172 0.000 1.172 97 G CA 1.703 46.939 45.100 0.227 0.000 0.764 97 G HN -0.038 8.361 8.290 0.181 0.000 0.640 98 R N 0.132 120.705 120.500 0.121 0.000 2.061 98 R HA 0.060 4.467 4.340 0.111 0.000 0.230 98 R C 2.406 178.781 176.300 0.126 0.000 1.140 98 R CA 1.273 57.439 56.100 0.111 0.000 0.940 98 R CB -1.150 29.207 30.300 0.095 0.000 0.839 98 R HN 0.221 nan 8.270 nan 0.000 0.429 99 V N 1.178 121.141 119.914 0.083 0.000 2.453 99 V HA -0.308 3.907 4.120 0.158 0.000 0.252 99 V C 1.981 178.167 176.094 0.154 0.000 1.068 99 V CA 1.821 64.170 62.300 0.081 0.000 1.070 99 V CB -0.591 31.190 31.823 -0.069 0.000 0.664 99 V HN 0.164 nan 8.190 nan 0.000 0.461 100 Y N 0.139 120.484 120.300 0.075 0.000 2.133 100 Y HA -0.240 4.348 4.550 0.063 0.000 0.287 100 Y C 1.322 177.245 175.900 0.038 0.000 1.134 100 Y CA 0.066 58.179 58.100 0.023 0.000 1.133 100 Y CB 0.093 38.471 38.460 -0.138 0.000 0.987 100 Y HN 0.109 nan 8.280 nan 0.000 0.502 101 E N -0.449 119.865 120.200 0.189 0.000 2.147 101 E HA -0.355 4.029 4.350 0.057 0.000 0.199 101 E C 2.349 179.027 176.600 0.129 0.000 1.005 101 E CA 1.734 58.200 56.400 0.109 0.000 0.810 101 E CB -0.018 29.738 29.700 0.094 0.000 0.736 101 E HN 0.031 8.442 8.360 0.199 0.067 0.460 102 Q N -1.364 118.544 119.800 0.180 0.000 2.424 102 Q HA 0.002 4.376 4.340 0.057 0.000 0.204 102 Q C 0.697 176.734 176.000 0.060 0.000 0.933 102 Q CA 0.569 56.441 55.803 0.115 0.000 0.929 102 Q CB 0.299 29.106 28.738 0.115 0.000 1.037 102 Q HN 0.233 nan 8.270 nan 0.000 0.511 103 F N -1.769 118.240 119.950 0.098 0.000 2.694 103 F HA 0.030 4.617 4.527 0.099 0.000 0.292 103 F C 1.608 177.494 175.800 0.143 0.000 1.121 103 F CA -0.267 57.804 58.000 0.118 0.000 1.352 103 F CB 0.129 39.211 39.000 0.137 0.000 1.107 103 F HN -0.463 nan 8.300 nan 0.000 0.597 104 L N 1.609 123.003 121.223 0.285 0.000 1.997 104 L HA -0.114 4.394 4.340 0.279 0.000 0.216 104 L C -1.494 175.527 176.870 0.251 0.000 1.074 104 L CA 1.418 56.403 54.840 0.243 0.000 0.763 104 L CB -1.643 40.500 42.059 0.141 0.000 0.890 104 L HN -0.115 nan 8.230 nan 0.000 0.434 105 P HA -0.186 4.319 4.420 0.140 0.000 0.216 105 P C 1.626 178.994 177.300 0.114 0.000 1.150 105 P CA 1.376 64.551 63.100 0.124 0.000 0.843 105 P CB -0.185 31.551 31.700 0.060 0.000 0.787 106 K N -0.985 119.477 120.400 0.104 0.000 2.505 106 K HA 0.062 4.425 4.320 0.072 0.000 0.192 106 K C 0.426 177.143 176.600 0.195 0.000 1.025 106 K CA -0.407 55.940 56.287 0.099 0.000 1.086 106 K CB -0.474 32.038 32.500 0.020 0.000 0.840 106 K HN 0.108 nan 8.250 nan 0.000 0.514 107 A N 2.317 125.301 122.820 0.273 0.000 2.328 107 A HA 0.416 4.933 4.320 0.329 0.000 0.284 107 A C -0.744 177.094 177.584 0.423 0.000 1.160 107 A CA -1.167 51.087 52.037 0.360 0.000 0.818 107 A CB 1.770 21.014 19.000 0.407 0.000 1.087 107 A HN -0.302 nan 8.150 nan 0.000 0.504 108 Q N 1.398 121.423 119.800 0.375 0.000 2.391 108 Q HA 0.134 4.649 4.340 0.292 0.000 0.243 108 Q C 0.670 176.947 176.000 0.463 0.000 0.874 108 Q CA 0.436 56.444 55.803 0.341 0.000 0.950 108 Q CB 2.101 30.948 28.738 0.180 0.000 1.103 108 Q HN 0.565 9.032 8.270 0.327 0.000 0.544 109 K N 1.498 122.109 120.400 0.352 0.000 2.323 109 K HA 0.697 5.125 4.320 0.180 0.000 0.259 109 K C -1.799 174.845 176.600 0.073 0.000 0.947 109 K CA -0.983 55.411 56.287 0.178 0.000 0.819 109 K CB 1.988 34.547 32.500 0.098 0.000 1.109 109 K HN -0.387 nan 8.250 nan 0.000 0.429 110 L N 3.824 124.935 121.223 -0.186 0.000 2.371 110 L HA 0.293 4.559 4.340 -0.124 0.000 0.262 110 L C 0.454 177.212 176.870 -0.187 0.000 1.054 110 L CA -0.743 53.922 54.840 -0.292 0.000 0.924 110 L CB 0.022 41.590 42.059 -0.819 0.000 1.295 110 L HN 0.649 8.766 8.230 -0.189 0.000 0.441 111 Y N 4.312 124.599 120.300 -0.022 0.000 2.576 111 Y HA -0.055 4.601 4.550 0.176 0.000 0.348 111 Y C -0.680 175.239 175.900 0.031 0.000 1.212 111 Y CA -0.708 57.455 58.100 0.104 0.000 1.683 111 Y CB -1.776 36.763 38.460 0.131 0.000 1.484 111 Y HN 0.491 nan 8.280 nan 0.000 0.477 112 L N 2.860 124.075 121.223 -0.014 0.000 2.334 112 L HA 0.356 4.557 4.340 -0.231 0.000 0.275 112 L C -0.583 176.078 176.870 -0.349 0.000 1.036 112 L CA -0.889 53.781 54.840 -0.283 0.000 0.807 112 L CB 2.412 44.140 42.059 -0.552 0.000 1.231 112 L HN 0.946 9.067 8.230 -0.009 0.103 0.438 113 T N 4.321 118.671 114.554 -0.338 0.000 2.770 113 T HA 0.298 4.560 4.350 -0.146 0.000 0.297 113 T C -1.500 172.967 174.700 -0.389 0.000 0.997 113 T CA -0.281 61.678 62.100 -0.236 0.000 0.949 113 T CB 0.496 69.351 68.868 -0.022 0.000 0.941 113 T HN 0.072 8.133 8.240 -0.299 0.000 0.457 114 H N 8.727 127.745 119.070 -0.087 0.000 2.541 114 H HA 0.590 5.266 4.556 -0.093 -0.175 0.316 114 H C -0.726 174.524 175.328 -0.129 0.000 1.043 114 H CA -1.819 54.170 56.048 -0.098 0.000 1.232 114 H CB 0.807 30.527 29.762 -0.069 0.000 1.406 114 H HN 0.180 8.307 8.280 -0.256 0.000 0.469 115 I N 4.235 124.759 120.570 -0.077 0.000 2.362 115 I HA 0.187 4.477 4.170 -0.126 -0.196 0.289 115 I C -0.618 175.448 176.117 -0.086 0.000 0.994 115 I CA -1.077 60.119 61.300 -0.174 0.000 1.158 115 I CB 1.223 38.909 38.000 -0.523 0.000 1.315 115 I HN 0.381 8.551 8.210 -0.067 0.000 0.451 116 D N 8.405 128.793 120.400 -0.020 0.000 2.736 116 D HA -0.155 4.498 4.640 0.022 0.000 0.228 116 D C -0.086 176.209 176.300 -0.008 0.000 1.077 116 D CA 0.947 54.961 54.000 0.024 0.000 1.096 116 D CB -0.973 39.883 40.800 0.092 0.000 1.138 116 D HN 0.068 8.438 8.370 -0.000 0.000 0.461 117 A N 1.529 124.307 122.820 -0.070 0.000 2.475 117 A HA 0.315 4.582 4.320 -0.088 0.000 0.301 117 A C -1.176 176.409 177.584 0.002 0.000 1.059 117 A CA -0.741 51.230 52.037 -0.111 0.000 0.710 117 A CB 1.700 20.491 19.000 -0.349 0.000 1.288 117 A HN -0.541 nan 8.150 nan 0.000 0.408 118 E N 1.405 121.616 120.200 0.018 0.000 2.129 118 E HA 0.289 4.671 4.350 0.052 0.000 0.268 118 E C -0.368 176.258 176.600 0.044 0.000 0.900 118 E CA -0.401 56.025 56.400 0.043 0.000 0.755 118 E CB 0.613 30.338 29.700 0.041 0.000 1.117 118 E HN -0.077 nan 8.360 nan 0.000 0.410 119 V N 0.698 120.641 119.914 0.049 0.000 2.752 119 V HA 0.239 4.370 4.120 0.018 0.000 0.302 119 V C -0.657 175.448 176.094 0.019 0.000 1.133 119 V CA -0.842 61.472 62.300 0.023 0.000 0.919 119 V CB 1.456 33.276 31.823 -0.005 0.000 1.026 119 V HN -0.073 nan 8.190 nan 0.000 0.429 120 E N 6.112 126.319 120.200 0.012 0.000 2.328 120 E HA 0.110 4.489 4.350 0.049 0.000 0.265 120 E C -0.974 175.611 176.600 -0.024 0.000 1.057 120 E CA -0.091 56.321 56.400 0.020 0.000 0.916 120 E CB 0.507 30.220 29.700 0.022 0.000 0.993 120 E HN 0.201 nan 8.360 nan 0.000 0.446 121 G N 4.196 112.967 108.800 -0.050 0.000 2.730 121 G HA2 0.183 4.090 3.960 -0.129 0.000 0.291 121 G HA3 0.183 4.116 3.960 -0.194 -0.090 0.291 121 G C -1.077 173.635 174.900 -0.312 0.000 1.456 121 G CA -0.680 44.322 45.100 -0.165 0.000 0.996 121 G HN 0.070 8.358 8.290 -0.003 0.000 0.528 122 D N 2.755 123.063 120.400 -0.153 0.000 2.170 122 D HA -0.294 4.377 4.640 0.051 0.000 0.193 122 D C 0.075 176.289 176.300 -0.143 0.000 1.004 122 D CA 2.122 56.086 54.000 -0.061 0.000 0.860 122 D CB 0.197 40.977 40.800 -0.033 0.000 0.931 122 D HN 0.275 8.579 8.370 -0.109 0.000 0.448 123 T N 1.096 115.494 114.554 -0.260 0.000 2.882 123 T HA 0.067 4.408 4.350 -0.016 0.000 0.287 123 T C -1.508 172.946 174.700 -0.410 0.000 0.992 123 T CA -0.045 61.952 62.100 -0.172 0.000 1.076 123 T CB 1.018 69.859 68.868 -0.044 0.000 0.961 123 T HN -0.664 7.411 8.240 -0.235 0.024 0.490 124 H N 3.301 122.451 119.070 0.133 0.000 2.759 124 H HA 0.370 5.160 4.556 0.179 -0.126 0.354 124 H C -1.343 174.110 175.328 0.207 0.000 1.074 124 H CA -1.101 55.044 56.048 0.163 0.000 1.226 124 H CB 3.368 33.201 29.762 0.119 0.000 1.648 124 H HN 0.265 8.669 8.280 0.205 0.000 0.529 125 F N 5.120 125.186 119.950 0.193 0.000 2.495 125 F HA 0.089 4.685 4.527 0.114 0.000 0.365 125 F C -1.955 173.922 175.800 0.127 0.000 1.090 125 F CA -1.708 56.357 58.000 0.108 0.000 1.235 125 F CB 1.073 40.074 39.000 0.002 0.000 1.119 125 F HN -0.349 8.222 8.300 0.451 0.000 0.562 126 P HA -0.200 4.227 4.420 0.012 0.000 0.274 126 P C -1.976 175.435 177.300 0.184 0.000 1.224 126 P CA 0.131 63.197 63.100 -0.057 0.000 0.803 126 P CB 0.584 32.140 31.700 -0.240 0.000 0.876 127 D N -0.211 120.275 120.400 0.144 0.000 2.412 127 D HA -0.012 4.694 4.640 0.110 0.000 0.224 127 D C -0.373 176.031 176.300 0.173 0.000 1.093 127 D CA -0.188 53.883 54.000 0.119 0.000 0.850 127 D CB 0.242 41.067 40.800 0.042 0.000 1.046 127 D HN -0.150 8.280 8.370 0.100 0.000 0.507 128 Y N 1.369 121.779 120.300 0.183 0.000 2.404 128 Y HA 0.288 5.027 4.550 0.315 0.000 0.344 128 Y C 0.496 176.550 175.900 0.258 0.000 0.970 128 Y CA -1.188 57.062 58.100 0.250 0.000 1.180 128 Y CB -0.023 38.508 38.460 0.118 0.000 1.138 128 Y HN 0.092 nan 8.280 nan 0.000 0.510 129 E N 7.228 127.600 120.200 0.288 0.000 2.468 129 E HA -0.055 4.295 4.350 -0.000 0.000 0.236 129 E C -1.711 175.059 176.600 0.282 0.000 1.240 129 E CA -0.608 55.919 56.400 0.211 0.000 0.965 129 E CB -0.499 29.298 29.700 0.161 0.000 1.087 129 E HN 0.761 nan 8.360 nan 0.000 0.470 130 P HA -0.319 4.334 4.420 0.388 0.000 0.219 130 P C 0.391 177.830 177.300 0.231 0.000 1.153 130 P CA 1.266 64.519 63.100 0.255 0.000 0.865 130 P CB 0.274 32.040 31.700 0.109 0.000 0.788 131 D N -1.630 118.859 120.400 0.148 0.000 2.221 131 D HA -0.173 nan 4.640 nan 0.000 0.204 131 D C 1.475 177.828 176.300 0.089 0.000 0.982 131 D CA 1.425 55.483 54.000 0.098 0.000 0.857 131 D CB -0.585 40.251 40.800 0.060 0.000 0.934 131 D HN -0.056 8.362 8.370 0.122 0.025 0.475 132 D N -1.659 118.809 120.400 0.113 0.000 3.123 132 D HA 0.176 4.780 4.640 -0.060 0.000 0.305 132 D C -1.036 175.151 176.300 -0.188 0.000 1.373 132 D CA -0.268 53.707 54.000 -0.042 0.000 0.889 132 D CB -0.202 40.534 40.800 -0.107 0.000 1.070 132 D HN 0.074 nan 8.370 nan 0.000 0.494 133 W N -1.144 120.216 121.300 0.099 0.000 2.937 133 W HA 0.193 4.902 4.660 0.082 0.000 0.360 133 W C -1.108 175.456 176.519 0.075 0.000 1.215 133 W CA -0.268 57.137 57.345 0.099 0.000 1.183 133 W CB 1.526 31.079 29.460 0.154 0.000 1.458 133 W HN -0.689 nan 8.180 nan 0.000 0.574 134 E N 0.913 121.374 120.200 0.436 0.000 2.551 134 E HA 0.268 4.743 4.350 0.207 0.000 0.321 134 E C -1.529 175.191 176.600 0.199 0.000 0.975 134 E CA 0.260 56.806 56.400 0.242 0.000 0.784 134 E CB 2.246 32.043 29.700 0.162 0.000 1.493 134 E HN 0.213 nan 8.360 nan 0.000 0.385 135 S N 4.220 120.011 115.700 0.152 0.000 2.465 135 S HA -0.113 4.579 4.470 0.098 -0.163 0.307 135 S C 1.346 176.010 174.600 0.107 0.000 1.187 135 S CA 0.424 58.687 58.200 0.105 0.000 1.141 135 S CB -0.445 62.798 63.200 0.072 0.000 1.108 135 S HN 0.338 8.742 8.310 0.157 0.000 0.525 136 V N 3.594 123.586 119.914 0.131 0.000 3.623 136 V HA 0.211 4.405 4.120 0.123 0.000 0.271 136 V C 0.229 176.468 176.094 0.241 0.000 1.248 136 V CA -0.158 62.230 62.300 0.147 0.000 1.156 136 V CB -0.507 31.389 31.823 0.122 0.000 0.870 136 V HN -0.043 nan 8.190 nan 0.000 0.453 137 F N 3.303 123.287 119.950 0.057 0.000 2.749 137 F HA 0.291 4.862 4.527 0.074 0.000 0.339 137 F C -2.863 172.996 175.800 0.100 0.000 1.211 137 F CA 0.097 58.145 58.000 0.080 0.000 1.099 137 F CB 1.401 40.461 39.000 0.099 0.000 1.359 137 F HN -0.522 nan 8.300 nan 0.000 0.549 138 S N 5.574 120.941 115.700 -0.555 0.000 2.532 138 S HA 0.589 4.960 4.470 -0.670 -0.302 0.301 138 S C 0.245 174.480 174.600 -0.608 0.000 1.083 138 S CA -0.478 57.367 58.200 -0.593 0.000 1.025 138 S CB 1.055 64.112 63.200 -0.237 0.000 1.056 138 S HN 0.301 8.458 8.310 -0.255 0.000 0.494 139 E N 6.178 126.096 120.200 -0.470 0.000 2.646 139 E HA 0.240 4.467 4.350 -0.205 0.000 0.336 139 E C -1.070 175.374 176.600 -0.260 0.000 1.027 139 E CA -0.081 56.171 56.400 -0.247 0.000 0.765 139 E CB 0.810 30.526 29.700 0.027 0.000 1.545 139 E HN 0.357 nan 8.360 nan 0.000 0.382 140 F N 4.590 124.281 119.950 -0.431 0.000 2.382 140 F HA 0.318 4.599 4.527 -0.410 0.000 0.331 140 F C -1.579 173.766 175.800 -0.757 0.000 1.121 140 F CA -0.073 57.652 58.000 -0.458 0.000 1.183 140 F CB 0.779 39.587 39.000 -0.320 0.000 1.207 140 F HN 0.129 nan 8.300 nan 0.000 0.555 141 H N 3.327 121.435 119.070 -1.603 0.000 2.930 141 H HA 0.070 3.966 4.556 -1.101 0.000 0.371 141 H C -0.409 173.962 175.328 -1.596 0.000 1.169 141 H CA -0.876 54.299 56.048 -1.455 0.000 1.157 141 H CB 2.443 31.354 29.762 -1.419 0.000 1.789 141 H HN 0.198 7.511 8.280 -1.612 0.000 0.547 142 D N 2.961 122.860 120.400 -0.836 0.000 2.326 142 D HA 0.266 4.621 4.640 -0.475 0.000 0.251 142 D C -1.158 175.013 176.300 -0.215 0.000 1.023 142 D CA -0.575 53.157 54.000 -0.447 0.000 0.966 142 D CB 1.777 42.463 40.800 -0.190 0.000 1.156 142 D HN 0.279 nan 8.370 nan 0.000 0.494 143 A N 1.206 123.969 122.820 -0.096 0.000 2.484 143 A HA -0.227 4.090 4.320 -0.005 0.000 0.268 143 A C 0.173 177.736 177.584 -0.035 0.000 1.114 143 A CA 0.161 52.176 52.037 -0.037 0.000 0.780 143 A CB 0.129 19.103 19.000 -0.043 0.000 1.061 143 A HN 0.306 8.410 8.150 -0.077 0.000 0.505 144 D N 4.897 125.288 120.400 -0.015 0.000 2.607 144 D HA 0.105 4.734 4.640 -0.018 0.000 0.253 144 D C 1.574 177.867 176.300 -0.011 0.000 1.171 144 D CA -0.833 53.160 54.000 -0.012 0.000 1.084 144 D CB -0.007 40.793 40.800 -0.000 0.000 1.203 144 D HN -0.087 nan 8.370 nan 0.000 0.629 145 A N -1.086 121.731 122.820 -0.005 0.000 1.840 145 A HA -0.062 4.251 4.320 -0.011 0.000 0.214 145 A C 1.292 178.873 177.584 -0.005 0.000 1.198 145 A CA 1.274 53.308 52.037 -0.006 0.000 0.608 145 A CB 0.081 19.080 19.000 -0.002 0.000 0.839 145 A HN 0.045 nan 8.150 nan 0.000 0.443 146 Q N -2.663 117.138 119.800 0.002 0.000 2.437 146 Q HA -0.128 4.211 4.340 -0.001 0.000 0.210 146 Q C 0.136 176.130 176.000 -0.009 0.000 0.972 146 Q CA 0.711 56.513 55.803 -0.000 0.000 0.903 146 Q CB 0.184 28.924 28.738 0.004 0.000 0.967 146 Q HN 0.042 8.350 8.270 0.006 -0.034 0.486 147 N N -1.375 117.321 118.700 -0.006 0.000 2.319 147 N HA 0.265 5.143 4.740 -0.037 -0.160 0.305 147 N C 0.267 175.760 175.510 -0.029 0.000 1.103 147 N CA -0.290 52.750 53.050 -0.016 0.000 0.815 147 N CB 1.333 39.841 38.487 0.034 0.000 1.288 147 N HN -0.271 8.384 8.380 0.003 -0.273 0.493 148 S N 1.414 117.094 115.700 -0.033 0.000 2.540 148 S HA 0.102 4.490 4.470 -0.136 0.000 0.218 148 S C 0.055 174.457 174.600 -0.330 0.000 0.977 148 S CA 0.246 58.376 58.200 -0.116 0.000 0.918 148 S CB 0.537 63.723 63.200 -0.023 0.000 0.806 148 S HN 0.166 nan 8.310 nan 0.000 0.496 149 H N -0.823 118.252 119.070 0.009 0.000 3.068 149 H HA 0.090 4.657 4.556 0.018 0.000 0.342 149 H C -0.572 174.776 175.328 0.033 0.000 1.284 149 H CA -0.183 55.866 56.048 0.001 0.000 1.181 149 H CB 1.571 31.312 29.762 -0.035 0.000 1.898 149 H HN -0.611 nan 8.280 nan 0.000 0.540 150 S N 3.378 119.171 115.700 0.155 0.000 2.596 150 S HA 0.055 4.465 4.470 -0.100 0.000 0.260 150 S C -0.976 173.660 174.600 0.060 0.000 1.336 150 S CA 0.013 58.213 58.200 0.000 0.000 0.993 150 S CB 0.709 63.899 63.200 -0.017 0.000 0.923 150 S HN 0.194 nan 8.310 nan 0.000 0.567 151 Y N -4.360 115.747 120.300 -0.322 0.000 2.262 151 Y HA 0.529 5.102 4.550 -0.301 -0.203 0.317 151 Y C -0.161 175.453 175.900 -0.475 0.000 1.230 151 Y CA -0.784 57.076 58.100 -0.400 0.000 1.166 151 Y CB -0.577 37.567 38.460 -0.527 0.000 1.254 151 Y HN -0.295 7.586 8.280 -0.665 0.000 0.405 152 C N 6.665 125.824 119.300 -0.235 0.000 2.307 152 C HA 0.478 4.762 4.460 -0.294 0.000 0.340 152 C C -1.593 173.303 174.990 -0.157 0.000 1.275 152 C CA -2.306 56.607 59.018 -0.176 0.000 1.811 152 C CB 0.502 28.280 27.740 0.063 0.000 2.372 152 C HN 0.134 nan 8.230 nan 0.000 0.531 153 F N 6.150 125.964 119.950 -0.226 0.000 2.410 153 F HA 0.383 4.657 4.527 -0.421 0.000 0.348 153 F C -1.111 174.441 175.800 -0.414 0.000 1.106 153 F CA -2.070 55.682 58.000 -0.414 0.000 1.163 153 F CB 1.357 39.998 39.000 -0.599 0.000 1.129 153 F HN 0.484 8.484 8.300 -0.305 0.118 0.516 154 E N 2.491 122.712 120.200 0.035 0.000 2.308 154 E HA 1.058 5.664 4.350 -0.096 -0.314 0.275 154 E C -1.835 174.849 176.600 0.139 0.000 0.890 154 E CA -1.729 54.704 56.400 0.056 0.000 0.754 154 E CB 4.779 34.645 29.700 0.276 0.000 1.207 154 E HN 0.238 8.641 8.360 0.071 0.000 0.426 155 I N 5.119 125.792 120.570 0.173 0.000 2.500 155 I HA 0.460 4.848 4.170 -0.068 -0.258 0.286 155 I C -1.262 174.866 176.117 0.017 0.000 1.063 155 I CA -1.169 60.164 61.300 0.055 0.000 1.062 155 I CB 2.277 40.338 38.000 0.102 0.000 1.223 155 I HN -0.164 8.153 8.210 0.179 0.000 0.435 156 L N 6.329 127.513 121.223 -0.066 0.000 2.319 156 L HA 0.702 5.294 4.340 0.121 -0.179 0.267 156 L C -0.532 176.487 176.870 0.249 0.000 1.011 156 L CA -1.487 53.400 54.840 0.078 0.000 0.818 156 L CB 3.079 45.165 42.059 0.046 0.000 1.316 156 L HN -0.159 7.969 8.230 -0.171 0.000 0.432 157 E N 0.537 120.956 120.200 0.364 0.000 2.243 157 E HA 0.617 5.356 4.350 0.362 -0.172 0.260 157 E C 0.784 177.565 176.600 0.301 0.000 0.985 157 E CA -1.366 55.234 56.400 0.334 0.000 0.858 157 E CB 2.156 31.949 29.700 0.154 0.000 1.210 157 E HN 0.239 8.663 8.360 0.308 0.121 0.411 158 R N 2.204 122.696 120.500 -0.013 0.000 2.338 158 R HA 0.314 4.336 4.340 -0.530 0.000 0.317 158 R C 0.924 177.092 176.300 -0.219 0.000 0.968 158 R CA -0.452 55.410 56.100 -0.395 0.000 0.849 158 R CB 0.549 30.409 30.300 -0.733 0.000 1.128 158 R HN 0.325 nan 8.270 nan 0.000 0.448 159 R N 0.000 120.363 120.500 -0.228 0.000 2.786 159 R HA 0.000 4.295 4.340 -0.075 0.000 0.208 159 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 159 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535