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 2w83_1_A DATA FIRST_RESID 12 DATA SEQUENCE MEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET VTYKNVKFNV DATA SEQUENCE WDVGGLDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ ELHRIINDRE DATA SEQUENCE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV QPSCATSGDG DATA SEQUENCE LYEGLTWLTS N 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.216 176.300 -0.140 0.000 1.140 12 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 12 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 13 E N 3.249 123.380 120.200 -0.116 0.000 2.222 13 E HA 0.690 5.041 4.350 0.001 0.000 0.267 13 E C -1.512 175.027 176.600 -0.101 0.000 0.884 13 E CA -0.722 55.615 56.400 -0.105 0.000 0.764 13 E CB 2.995 32.672 29.700 -0.038 0.000 1.169 13 E HN 0.661 nan 8.360 nan 0.000 0.413 14 M N 2.486 122.026 119.600 -0.099 0.000 2.224 14 M HA 0.310 4.791 4.480 0.001 0.000 0.281 14 M C -1.286 175.091 176.300 0.127 0.000 1.025 14 M CA -0.584 54.715 55.300 -0.002 0.000 0.954 14 M CB 1.985 34.574 32.600 -0.020 0.000 1.639 14 M HN 0.355 nan 8.290 nan 0.000 0.461 15 R N 4.643 125.218 120.500 0.126 0.000 2.234 15 R HA 0.491 4.832 4.340 0.001 0.000 0.324 15 R C -1.269 175.137 176.300 0.177 0.000 1.054 15 R CA -0.284 55.920 56.100 0.172 0.000 0.912 15 R CB 0.583 30.942 30.300 0.099 0.000 1.030 15 R HN 0.577 nan 8.270 nan 0.000 0.455 16 I N 5.839 126.561 120.570 0.254 0.000 2.404 16 I HA 0.253 4.424 4.170 0.001 0.000 0.293 16 I C -0.544 175.687 176.117 0.190 0.000 0.992 16 I CA -1.059 60.364 61.300 0.205 0.000 1.149 16 I CB 1.416 39.546 38.000 0.216 0.000 1.315 16 I HN 0.530 nan 8.210 nan 0.000 0.446 17 L N 7.495 128.774 121.223 0.095 0.000 2.296 17 L HA 0.548 4.889 4.340 0.001 0.000 0.286 17 L C -0.466 176.413 176.870 0.015 0.000 1.023 17 L CA -0.270 54.609 54.840 0.064 0.000 0.812 17 L CB 1.320 43.387 42.059 0.014 0.000 1.223 17 L HN 0.640 nan 8.230 nan 0.000 0.421 18 M N 6.250 125.847 119.600 -0.005 0.000 2.072 18 M HA 0.559 5.040 4.480 0.001 0.000 0.331 18 M C -1.767 174.411 176.300 -0.203 0.000 1.004 18 M CA -0.185 55.075 55.300 -0.067 0.000 0.952 18 M CB 0.572 33.155 32.600 -0.028 0.000 1.511 18 M HN 0.588 nan 8.290 nan 0.000 0.422 19 L N 3.512 124.550 121.223 -0.308 0.000 2.257 19 L HA 1.075 5.416 4.340 0.001 0.000 0.257 19 L C 0.073 176.520 176.870 -0.705 0.000 1.033 19 L CA -1.080 53.389 54.840 -0.619 0.000 0.835 19 L CB 2.453 43.976 42.059 -0.893 0.000 1.398 19 L HN 0.843 nan 8.230 nan 0.000 0.429 20 G N 0.005 108.353 108.800 -0.754 0.000 2.345 20 G HA2 0.187 4.147 3.960 0.001 0.000 0.310 20 G HA3 0.187 4.147 3.960 0.001 0.000 0.310 20 G C -1.460 173.403 174.900 -0.061 0.000 1.476 20 G CA -1.127 43.479 45.100 -0.823 0.000 0.978 20 G HN 0.430 nan 8.290 nan 0.000 0.656 21 L N 1.332 122.562 121.223 0.011 0.000 2.482 21 L HA 0.197 4.538 4.340 0.001 0.000 0.273 21 L C 1.085 178.007 176.870 0.088 0.000 1.228 21 L CA -0.486 54.440 54.840 0.142 0.000 0.827 21 L CB 0.206 42.326 42.059 0.102 0.000 1.099 21 L HN 0.808 nan 8.230 nan 0.000 0.494 22 D N 1.728 122.192 120.400 0.106 0.000 2.548 22 D HA -0.004 4.637 4.640 0.001 0.000 0.231 22 D C 0.789 177.107 176.300 0.030 0.000 1.142 22 D CA 0.559 54.599 54.000 0.067 0.000 0.866 22 D CB 0.877 41.711 40.800 0.057 0.000 1.190 22 D HN 0.820 nan 8.370 nan 0.000 0.469 23 A N 1.109 123.938 122.820 0.015 0.000 3.396 23 A HA -0.208 4.113 4.320 0.001 0.000 0.267 23 A C 1.706 179.278 177.584 -0.020 0.000 1.139 23 A CA 1.461 53.496 52.037 -0.002 0.000 1.115 23 A CB -2.046 16.955 19.000 0.002 0.000 1.133 23 A HN 1.260 nan 8.150 nan 0.000 0.920 24 A N -1.321 121.479 122.820 -0.034 0.000 1.969 24 A HA 0.427 4.748 4.320 0.001 0.000 0.218 24 A C 2.610 180.151 177.584 -0.071 0.000 1.169 24 A CA 2.317 54.316 52.037 -0.063 0.000 0.635 24 A CB -0.573 18.355 19.000 -0.120 0.000 0.810 24 A HN 2.758 nan 8.150 nan 0.000 0.445 25 G N -1.531 107.230 108.800 -0.066 0.000 2.151 25 G HA2 -0.164 3.797 3.960 0.001 0.000 0.140 25 G HA3 -0.164 3.797 3.960 0.001 0.000 0.140 25 G C 0.748 175.595 174.900 -0.088 0.000 1.020 25 G CA 0.494 45.548 45.100 -0.076 0.000 0.688 25 G HN 0.437 nan 8.290 nan 0.000 0.500 26 K N -0.051 120.304 120.400 -0.075 0.000 2.009 26 K HA -0.086 4.235 4.320 0.001 0.000 0.210 26 K C 2.500 179.071 176.600 -0.048 0.000 1.049 26 K CA 1.994 58.237 56.287 -0.073 0.000 0.929 26 K CB -0.369 32.089 32.500 -0.071 0.000 0.714 26 K HN 0.296 nan 8.250 nan 0.000 0.440 27 T N 0.856 115.411 114.554 0.002 0.000 2.821 27 T HA -0.105 4.245 4.350 0.001 0.000 0.267 27 T C 1.949 176.713 174.700 0.106 0.000 1.046 27 T CA 1.691 63.842 62.100 0.084 0.000 1.139 27 T CB -0.379 68.556 68.868 0.110 0.000 0.871 27 T HN 0.289 nan 8.240 nan 0.000 0.454 28 T N 2.309 116.877 114.554 0.024 0.000 2.684 28 T HA -0.003 4.347 4.350 0.001 0.000 0.267 28 T C 1.969 176.634 174.700 -0.057 0.000 1.036 28 T CA 0.964 63.063 62.100 -0.001 0.000 1.148 28 T CB -0.421 68.422 68.868 -0.042 0.000 0.863 28 T HN 0.332 nan 8.240 nan 0.000 0.436 29 I N 0.536 121.026 120.570 -0.133 0.000 2.179 29 I HA -0.152 4.019 4.170 0.001 0.000 0.242 29 I C 2.364 178.348 176.117 -0.222 0.000 1.088 29 I CA 0.870 62.030 61.300 -0.233 0.000 1.357 29 I CB -0.392 37.421 38.000 -0.311 0.000 1.051 29 I HN 0.166 nan 8.210 nan 0.000 0.409 30 L N 0.330 121.426 121.223 -0.212 0.000 2.013 30 L HA -0.264 4.077 4.340 0.001 0.000 0.212 30 L C 2.236 178.811 176.870 -0.491 0.000 1.073 30 L CA 2.163 56.781 54.840 -0.369 0.000 0.753 30 L CB -0.838 40.948 42.059 -0.456 0.000 0.890 30 L HN 0.182 nan 8.230 nan 0.000 0.432 31 Y N -1.129 119.126 120.300 -0.075 0.000 2.475 31 Y HA -0.037 4.513 4.550 0.001 0.000 0.289 31 Y C 2.427 178.294 175.900 -0.056 0.000 1.121 31 Y CA 0.884 58.951 58.100 -0.056 0.000 1.257 31 Y CB -0.332 38.098 38.460 -0.049 0.000 1.026 31 Y HN 0.155 nan 8.280 nan 0.000 0.555 32 K N 1.015 121.415 120.400 0.001 0.000 2.026 32 K HA -0.118 4.202 4.320 0.001 0.000 0.208 32 K C 1.700 178.266 176.600 -0.057 0.000 1.048 32 K CA 1.495 57.761 56.287 -0.036 0.000 0.929 32 K CB -0.660 31.783 32.500 -0.095 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.439 33 L N 0.164 121.297 121.223 -0.150 0.000 2.005 33 L HA -0.148 4.192 4.340 0.001 0.000 0.207 33 L C 2.446 179.297 176.870 -0.032 0.000 1.072 33 L CA 1.492 56.236 54.840 -0.160 0.000 0.744 33 L CB -0.503 41.389 42.059 -0.278 0.000 0.895 33 L HN 0.144 nan 8.230 nan 0.000 0.433 34 K N 0.608 120.963 120.400 -0.075 0.000 2.025 34 K HA -0.086 4.235 4.320 0.001 0.000 0.207 34 K C 1.775 178.412 176.600 0.062 0.000 1.049 34 K CA 1.633 57.908 56.287 -0.021 0.000 0.933 34 K CB -0.120 32.310 32.500 -0.117 0.000 0.714 34 K HN 0.197 nan 8.250 nan 0.000 0.438 35 L N -1.869 119.409 121.223 0.090 0.000 2.556 35 L HA 0.301 4.641 4.340 0.001 0.000 0.226 35 L C 1.097 178.012 176.870 0.075 0.000 1.089 35 L CA 0.311 55.210 54.840 0.098 0.000 0.864 35 L CB 0.203 42.338 42.059 0.127 0.000 1.067 35 L HN 0.502 nan 8.230 nan 0.000 0.477 36 G N 0.872 109.715 108.800 0.073 0.000 2.148 36 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 36 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 36 G C 0.087 175.016 174.900 0.048 0.000 0.981 36 G CA 0.446 45.588 45.100 0.069 0.000 0.670 36 G HN 0.463 nan 8.290 nan 0.000 0.528 37 Q N -0.846 118.981 119.800 0.045 0.000 2.456 37 Q HA 0.675 5.015 4.340 0.001 0.000 0.283 37 Q C -0.888 175.126 176.000 0.024 0.000 1.084 37 Q CA -0.619 55.201 55.803 0.028 0.000 0.801 37 Q CB 1.501 30.252 28.738 0.022 0.000 1.434 37 Q HN 0.402 nan 8.270 nan 0.000 0.419 38 S N 1.180 116.884 115.700 0.007 0.000 2.422 38 S HA 0.352 4.823 4.470 0.001 0.000 0.283 38 S C 0.085 174.682 174.600 -0.005 0.000 1.163 38 S CA -0.517 57.681 58.200 -0.003 0.000 1.054 38 S CB -0.467 62.724 63.200 -0.014 0.000 0.967 38 S HN 0.449 nan 8.310 nan 0.000 0.499 39 V N 3.506 123.418 119.914 -0.003 0.000 2.716 39 V HA 0.770 4.891 4.120 0.001 0.000 0.304 39 V C 0.561 176.632 176.094 -0.038 0.000 1.053 39 V CA -0.761 61.521 62.300 -0.031 0.000 0.984 39 V CB 1.202 32.984 31.823 -0.068 0.000 1.021 39 V HN 0.788 nan 8.190 nan 0.000 0.467 40 T N 2.144 116.669 114.554 -0.049 0.000 2.897 40 T HA 0.616 4.967 4.350 0.001 0.000 0.294 40 T C 0.104 174.770 174.700 -0.056 0.000 1.004 40 T CA 0.396 62.470 62.100 -0.044 0.000 1.106 40 T CB 0.606 69.451 68.868 -0.038 0.000 0.949 40 T HN 1.538 nan 8.240 nan 0.000 0.520 41 T N 1.947 116.477 114.554 -0.041 0.000 2.916 41 T HA 0.748 5.099 4.350 0.001 0.000 0.292 41 T C -0.054 174.629 174.700 -0.029 0.000 1.064 41 T CA -0.977 61.099 62.100 -0.040 0.000 1.011 41 T CB 1.215 70.071 68.868 -0.020 0.000 1.152 41 T HN 1.017 nan 8.240 nan 0.000 0.510 42 I N -2.482 118.073 120.570 -0.025 0.000 3.145 42 I HA 0.776 4.946 4.170 0.001 0.000 0.313 42 I C -2.921 173.194 176.117 -0.002 0.000 1.122 42 I CA -3.279 58.013 61.300 -0.014 0.000 0.987 42 I CB 1.110 39.099 38.000 -0.018 0.000 1.236 42 I HN 0.365 nan 8.210 nan 0.000 0.453 43 P HA 0.124 nan 4.420 nan 0.000 0.264 43 P C -0.710 176.607 177.300 0.028 0.000 1.193 43 P CA 0.164 63.277 63.100 0.022 0.000 0.763 43 P CB 0.257 31.972 31.700 0.024 0.000 0.810 44 T N 2.748 117.329 114.554 0.045 0.000 2.779 44 T HA 0.225 4.576 4.350 0.001 0.000 0.296 44 T C 0.204 174.945 174.700 0.070 0.000 0.938 44 T CA -0.280 61.850 62.100 0.051 0.000 1.119 44 T CB 0.177 69.087 68.868 0.069 0.000 0.891 44 T HN 0.037 nan 8.240 nan 0.000 0.526 45 V N 4.098 124.043 119.914 0.051 0.000 2.394 45 V HA 0.684 4.805 4.120 0.001 0.000 0.282 45 V C 1.166 177.307 176.094 0.077 0.000 1.031 45 V CA 0.319 62.660 62.300 0.068 0.000 0.881 45 V CB 0.359 32.207 31.823 0.042 0.000 0.982 45 V HN 1.219 nan 8.190 nan 0.000 0.451 46 G N 5.126 114.019 108.800 0.156 0.000 2.536 46 G HA2 -0.192 3.769 3.960 0.001 0.000 0.277 46 G HA3 -0.192 3.769 3.960 0.001 0.000 0.277 46 G C -0.451 174.622 174.900 0.289 0.000 1.155 46 G CA 0.662 45.911 45.100 0.248 0.000 0.960 46 G HN 1.836 nan 8.290 nan 0.000 0.544 47 F N -0.319 119.655 119.950 0.040 0.000 2.713 47 F HA 0.792 5.320 4.527 0.001 0.000 0.311 47 F C -0.965 174.817 175.800 -0.029 0.000 1.141 47 F CA -1.413 56.569 58.000 -0.030 0.000 0.939 47 F CB 0.989 39.913 39.000 -0.126 0.000 1.325 47 F HN 0.528 nan 8.300 nan 0.000 0.453 48 N N 0.823 119.568 118.700 0.076 0.000 2.319 48 N HA 0.670 5.411 4.740 0.001 0.000 0.305 48 N C -1.817 173.713 175.510 0.034 0.000 1.103 48 N CA -0.667 52.386 53.050 0.005 0.000 0.815 48 N CB 2.708 41.273 38.487 0.130 0.000 1.288 48 N HN 0.694 nan 8.380 nan 0.000 0.493 49 V N 1.089 120.945 119.914 -0.096 0.000 2.668 49 V HA 0.428 4.549 4.120 0.001 0.000 0.304 49 V C -1.454 174.526 176.094 -0.191 0.000 1.071 49 V CA -0.430 61.705 62.300 -0.275 0.000 0.894 49 V CB 1.796 33.190 31.823 -0.714 0.000 1.008 49 V HN 0.568 nan 8.190 nan 0.000 0.425 50 E N 3.029 123.123 120.200 -0.177 0.000 2.367 50 E HA 0.455 4.806 4.350 0.001 0.000 0.273 50 E C -1.067 175.504 176.600 -0.048 0.000 0.903 50 E CA -0.662 55.671 56.400 -0.113 0.000 0.764 50 E CB 2.381 31.975 29.700 -0.177 0.000 1.252 50 E HN 0.622 nan 8.360 nan 0.000 0.446 51 T N 1.113 115.668 114.554 0.001 0.000 2.728 51 T HA 0.369 4.720 4.350 0.001 0.000 0.296 51 T C -0.092 174.657 174.700 0.082 0.000 0.940 51 T CA -0.383 61.752 62.100 0.060 0.000 1.013 51 T CB 0.540 69.442 68.868 0.057 0.000 0.912 51 T HN 0.075 nan 8.240 nan 0.000 0.484 52 V N 4.298 124.303 119.914 0.151 0.000 2.448 52 V HA 0.421 4.542 4.120 0.001 0.000 0.295 52 V C 0.296 176.576 176.094 0.311 0.000 1.025 52 V CA -0.732 61.682 62.300 0.189 0.000 0.859 52 V CB 1.974 33.875 31.823 0.130 0.000 0.988 52 V HN 0.908 nan 8.190 nan 0.000 0.431 53 T N 5.259 119.972 114.554 0.264 0.000 2.771 53 T HA 0.638 4.989 4.350 0.001 0.000 0.281 53 T C -1.271 173.666 174.700 0.395 0.000 0.982 53 T CA -0.258 61.999 62.100 0.262 0.000 0.978 53 T CB 0.696 69.651 68.868 0.146 0.000 0.930 53 T HN 0.573 nan 8.240 nan 0.000 0.447 54 Y N 1.763 122.213 120.300 0.249 0.000 2.436 54 Y HA 0.285 4.835 4.550 0.001 0.000 0.327 54 Y C -0.182 175.838 175.900 0.199 0.000 1.138 54 Y CA -1.371 56.890 58.100 0.267 0.000 1.042 54 Y CB 1.144 39.857 38.460 0.422 0.000 1.302 54 Y HN 0.686 nan 8.280 nan 0.000 0.439 55 K N 5.165 125.297 120.400 -0.446 0.000 3.177 55 K HA -0.322 3.998 4.320 0.001 0.000 0.266 55 K C -0.048 176.468 176.600 -0.140 0.000 0.937 55 K CA 1.188 57.261 56.287 -0.356 0.000 0.702 55 K CB -1.083 31.155 32.500 -0.436 0.000 1.365 55 K HN 0.867 nan 8.250 nan 0.000 0.466 56 N N -2.594 116.050 118.700 -0.094 0.000 2.948 56 N HA -0.160 4.580 4.740 0.001 0.000 0.239 56 N C -0.478 174.972 175.510 -0.100 0.000 0.954 56 N CA 1.298 54.302 53.050 -0.078 0.000 0.941 56 N CB -0.894 37.546 38.487 -0.078 0.000 1.101 56 N HN 0.324 nan 8.380 nan 0.000 0.579 57 V N 0.568 120.405 119.914 -0.127 0.000 2.540 57 V HA 0.452 4.572 4.120 0.001 0.000 0.302 57 V C -0.106 175.793 176.094 -0.325 0.000 1.035 57 V CA -0.819 61.296 62.300 -0.309 0.000 0.873 57 V CB 1.962 33.462 31.823 -0.539 0.000 0.992 57 V HN 0.132 nan 8.190 nan 0.000 0.428 58 K N 6.516 126.749 120.400 -0.279 0.000 2.266 58 K HA 0.404 4.725 4.320 0.001 0.000 0.274 58 K C -1.416 175.089 176.600 -0.157 0.000 1.090 58 K CA -0.407 55.807 56.287 -0.121 0.000 0.925 58 K CB 0.328 32.802 32.500 -0.043 0.000 1.225 58 K HN 0.635 nan 8.250 nan 0.000 0.458 59 F N 3.039 123.040 119.950 0.085 0.000 2.411 59 F HA 0.207 4.734 4.527 0.001 0.000 0.355 59 F C 0.504 176.353 175.800 0.083 0.000 1.117 59 F CA -0.815 57.238 58.000 0.087 0.000 1.139 59 F CB 0.767 39.820 39.000 0.089 0.000 1.120 59 F HN 0.430 nan 8.300 nan 0.000 0.493 60 N N 2.966 121.829 118.700 0.273 0.000 2.437 60 N HA 0.258 4.999 4.740 0.001 0.000 0.243 60 N C -0.980 174.711 175.510 0.303 0.000 1.041 60 N CA -0.131 53.063 53.050 0.239 0.000 0.940 60 N CB 1.194 39.847 38.487 0.277 0.000 1.133 60 N HN 0.214 nan 8.380 nan 0.000 0.506 61 V N 3.297 123.313 119.914 0.170 0.000 2.333 61 V HA 0.286 4.407 4.120 0.001 0.000 0.274 61 V C -0.460 175.693 176.094 0.099 0.000 1.028 61 V CA -0.800 61.591 62.300 0.152 0.000 0.851 61 V CB 0.198 32.039 31.823 0.030 0.000 1.000 61 V HN 0.534 nan 8.190 nan 0.000 0.456 62 W N 3.163 124.468 121.300 0.008 0.000 2.316 62 W HA 0.467 5.128 4.660 0.001 0.000 0.308 62 W C 0.121 176.605 176.519 -0.057 0.000 1.106 62 W CA -0.657 56.680 57.345 -0.013 0.000 1.262 62 W CB 0.849 30.266 29.460 -0.072 0.000 1.233 62 W HN 0.563 nan 8.180 nan 0.000 0.447 63 D N 3.329 123.804 120.400 0.124 0.000 2.427 63 D HA 0.403 5.043 4.640 0.001 0.000 0.226 63 D C -1.252 175.092 176.300 0.075 0.000 1.076 63 D CA -0.291 53.741 54.000 0.052 0.000 0.849 63 D CB 0.949 41.762 40.800 0.021 0.000 1.052 63 D HN 0.039 nan 8.370 nan 0.000 0.515 64 V N 3.240 123.154 119.914 -0.000 0.000 2.513 64 V HA 0.660 4.781 4.120 0.001 0.000 0.299 64 V C 1.337 177.525 176.094 0.156 0.000 1.035 64 V CA -0.956 61.364 62.300 0.033 0.000 0.889 64 V CB 1.663 33.413 31.823 -0.121 0.000 0.988 64 V HN 0.699 nan 8.190 nan 0.000 0.440 65 G N 2.643 111.579 108.800 0.227 0.000 2.265 65 G HA2 0.332 4.293 3.960 0.001 0.000 0.240 65 G HA3 0.332 4.293 3.960 0.001 0.000 0.240 65 G C 0.875 176.032 174.900 0.428 0.000 1.270 65 G CA 0.350 45.599 45.100 0.248 0.000 0.901 65 G HN 1.184 nan 8.290 nan 0.000 0.507 66 G N 1.776 110.786 108.800 0.349 0.000 3.393 66 G HA2 0.281 4.241 3.960 0.001 0.000 0.255 66 G HA3 0.281 4.241 3.960 0.001 0.000 0.255 66 G C 0.656 175.670 174.900 0.190 0.000 1.097 66 G CA -0.561 44.820 45.100 0.469 0.000 0.780 66 G HN 0.539 nan 8.290 nan 0.000 0.540 67 L N 0.878 122.166 121.223 0.108 0.000 2.525 67 L HA 0.017 4.358 4.340 0.001 0.000 0.278 67 L C 1.839 178.687 176.870 -0.035 0.000 1.218 67 L CA -0.315 54.547 54.840 0.035 0.000 0.878 67 L CB 0.787 42.866 42.059 0.033 0.000 1.127 67 L HN 0.160 nan 8.230 nan 0.000 0.492 68 D N 2.200 122.573 120.400 -0.046 0.000 2.154 68 D HA -0.243 4.397 4.640 0.001 0.000 0.190 68 D C 1.654 177.882 176.300 -0.120 0.000 1.003 68 D CA 1.844 55.789 54.000 -0.091 0.000 0.849 68 D CB 0.299 41.069 40.800 -0.051 0.000 0.942 68 D HN 0.337 nan 8.370 nan 0.000 0.446 69 K N -0.163 120.195 120.400 -0.071 0.000 2.439 69 K HA 0.007 4.327 4.320 0.001 0.000 0.197 69 K C 1.861 178.421 176.600 -0.066 0.000 1.041 69 K CA 0.504 56.755 56.287 -0.061 0.000 0.970 69 K CB -0.161 32.322 32.500 -0.028 0.000 0.773 69 K HN 0.604 nan 8.250 nan 0.000 0.479 70 I N -3.292 117.231 120.570 -0.078 0.000 3.976 70 I HA 0.161 4.332 4.170 0.001 0.000 0.337 70 I C 1.474 177.463 176.117 -0.214 0.000 1.359 70 I CA -0.255 61.011 61.300 -0.057 0.000 1.098 70 I CB 0.173 38.200 38.000 0.045 0.000 1.027 70 I HN -0.188 nan 8.210 nan 0.000 0.394 71 R N 1.752 121.980 120.500 -0.452 0.000 2.120 71 R HA -0.019 4.321 4.340 0.001 0.000 0.234 71 R C -0.544 175.397 176.300 -0.598 0.000 1.123 71 R CA 1.316 56.802 56.100 -1.023 0.000 0.975 71 R CB -1.488 28.131 30.300 -1.135 0.000 0.866 71 R HN 0.389 nan 8.270 nan 0.000 0.446 72 P HA -0.127 nan 4.420 nan 0.000 0.223 72 P C 0.827 178.115 177.300 -0.022 0.000 1.144 72 P CA 1.102 64.130 63.100 -0.120 0.000 0.783 72 P CB -0.007 31.661 31.700 -0.055 0.000 0.771 73 L N -3.082 118.170 121.223 0.049 0.000 2.217 73 L HA -0.078 4.263 4.340 0.001 0.000 0.211 73 L C 2.146 179.213 176.870 0.329 0.000 1.107 73 L CA 0.828 55.820 54.840 0.254 0.000 0.783 73 L CB -0.924 41.330 42.059 0.325 0.000 0.919 73 L HN 0.056 nan 8.230 nan 0.000 0.442 74 W N 1.771 123.109 121.300 0.064 0.000 2.318 74 W HA -0.221 4.439 4.660 0.001 0.000 0.313 74 W C 2.841 179.109 176.519 -0.418 0.000 1.221 74 W CA 1.514 58.876 57.345 0.028 0.000 1.266 74 W CB -0.882 28.622 29.460 0.075 0.000 1.150 74 W HN 0.311 nan 8.180 nan 0.000 0.496 75 R N -0.455 119.689 120.500 -0.593 0.000 2.193 75 R HA -0.145 4.195 4.340 0.001 0.000 0.229 75 R C 1.485 177.151 176.300 -1.057 0.000 1.110 75 R CA 1.698 56.895 56.100 -1.505 0.000 0.988 75 R CB -1.239 28.536 30.300 -0.875 0.000 0.871 75 R HN 0.263 nan 8.270 nan 0.000 0.458 76 H N -0.564 118.264 119.070 -0.403 0.000 2.551 76 H HA 0.007 4.563 4.556 0.001 0.000 0.266 76 H C 0.522 175.542 175.328 -0.512 0.000 0.977 76 H CA 0.661 56.471 56.048 -0.396 0.000 1.163 76 H CB 0.042 29.579 29.762 -0.374 0.000 1.381 76 H HN 0.360 nan 8.280 nan 0.000 0.581 77 Y N -1.003 119.181 120.300 -0.192 0.000 2.457 77 Y HA -0.010 4.541 4.550 0.001 0.000 0.263 77 Y C 1.470 177.267 175.900 -0.172 0.000 1.164 77 Y CA -0.312 57.637 58.100 -0.251 0.000 1.274 77 Y CB 0.176 38.510 38.460 -0.210 0.000 1.097 77 Y HN 0.042 nan 8.280 nan 0.000 0.523 78 Y N 0.386 120.648 120.300 -0.062 0.000 2.224 78 Y HA -0.132 4.419 4.550 0.001 0.000 0.289 78 Y C 1.387 177.214 175.900 -0.121 0.000 1.146 78 Y CA 0.181 58.233 58.100 -0.080 0.000 1.182 78 Y CB -1.443 36.987 38.460 -0.048 0.000 0.983 78 Y HN -0.167 nan 8.280 nan 0.000 0.524 79 T N 1.003 115.571 114.554 0.023 0.000 2.709 79 T HA 0.235 4.586 4.350 0.001 0.000 0.269 79 T C 1.334 175.986 174.700 -0.080 0.000 1.008 79 T CA 1.290 63.369 62.100 -0.036 0.000 1.194 79 T CB -0.418 68.408 68.868 -0.070 0.000 0.986 79 T HN 0.703 nan 8.240 nan 0.000 0.508 80 G N 3.320 112.094 108.800 -0.045 0.000 2.159 80 G HA2 -0.280 3.680 3.960 0.001 0.000 0.256 80 G HA3 -0.280 3.680 3.960 0.001 0.000 0.256 80 G C 0.312 175.186 174.900 -0.044 0.000 0.977 80 G CA 0.055 45.129 45.100 -0.044 0.000 0.652 80 G HN 0.838 nan 8.290 nan 0.000 0.531 81 T N 0.553 115.078 114.554 -0.049 0.000 2.888 81 T HA 0.384 4.735 4.350 0.001 0.000 0.301 81 T C 1.390 176.083 174.700 -0.012 0.000 1.001 81 T CA 0.773 62.852 62.100 -0.036 0.000 1.147 81 T CB 1.353 70.194 68.868 -0.045 0.000 0.931 81 T HN 0.462 nan 8.240 nan 0.000 0.541 82 Q N 1.278 121.090 119.800 0.019 0.000 2.402 82 Q HA 0.262 4.603 4.340 0.001 0.000 0.231 82 Q C 1.058 177.086 176.000 0.047 0.000 0.888 82 Q CA -0.165 55.654 55.803 0.026 0.000 0.938 82 Q CB 0.848 29.604 28.738 0.031 0.000 1.086 82 Q HN 0.760 nan 8.270 nan 0.000 0.543 83 G N 0.709 109.555 108.800 0.076 0.000 2.687 83 G HA2 0.506 4.467 3.960 0.001 0.000 0.301 83 G HA3 0.506 4.467 3.960 0.001 0.000 0.301 83 G C -1.944 173.002 174.900 0.077 0.000 1.416 83 G CA -0.552 44.610 45.100 0.103 0.000 1.005 83 G HN 0.012 nan 8.290 nan 0.000 0.509 84 L N 2.882 124.142 121.223 0.061 0.000 2.276 84 L HA 0.657 4.998 4.340 0.001 0.000 0.286 84 L C -0.352 176.546 176.870 0.048 0.000 1.061 84 L CA -0.639 54.219 54.840 0.030 0.000 0.807 84 L CB 0.802 42.853 42.059 -0.014 0.000 1.177 84 L HN 0.412 nan 8.230 nan 0.000 0.429 85 I N 5.797 126.385 120.570 0.030 0.000 2.330 85 I HA 0.238 4.408 4.170 0.001 0.000 0.289 85 I C -0.988 175.154 176.117 0.042 0.000 1.001 85 I CA -0.331 60.973 61.300 0.007 0.000 1.193 85 I CB 0.954 38.963 38.000 0.015 0.000 1.345 85 I HN 0.529 nan 8.210 nan 0.000 0.461 86 F N 7.624 127.513 119.950 -0.102 0.000 2.388 86 F HA 0.507 5.035 4.527 0.001 0.000 0.358 86 F C -0.381 175.400 175.800 -0.032 0.000 1.122 86 F CA -0.542 57.401 58.000 -0.094 0.000 1.056 86 F CB 1.113 40.041 39.000 -0.120 0.000 1.155 86 F HN 0.033 nan 8.300 nan 0.000 0.461 87 V N 6.743 126.395 119.914 -0.437 0.000 2.427 87 V HA 0.523 4.644 4.120 0.001 0.000 0.286 87 V C -0.548 175.368 176.094 -0.298 0.000 1.034 87 V CA -0.768 61.410 62.300 -0.204 0.000 0.893 87 V CB 1.397 33.140 31.823 -0.134 0.000 0.982 87 V HN 0.521 nan 8.190 nan 0.000 0.452 88 V N 3.102 122.970 119.914 -0.077 0.000 2.540 88 V HA 0.369 4.490 4.120 0.001 0.000 0.302 88 V C -0.428 175.656 176.094 -0.017 0.000 1.035 88 V CA -0.670 61.616 62.300 -0.024 0.000 0.873 88 V CB 2.080 33.953 31.823 0.083 0.000 0.992 88 V HN 0.908 nan 8.190 nan 0.000 0.428 89 D N 2.899 123.288 120.400 -0.019 0.000 2.374 89 D HA 0.120 4.760 4.640 0.001 0.000 0.240 89 D C 0.873 177.170 176.300 -0.005 0.000 1.229 89 D CA -0.085 53.905 54.000 -0.016 0.000 0.895 89 D CB 1.068 41.859 40.800 -0.015 0.000 1.046 89 D HN 0.587 nan 8.370 nan 0.000 0.498 90 C N 3.327 122.622 119.300 -0.009 0.000 2.491 90 C HA 0.136 4.597 4.460 0.001 0.000 0.277 90 C C 2.177 177.158 174.990 -0.014 0.000 1.455 90 C CA 0.640 59.651 59.018 -0.011 0.000 1.758 90 C CB -1.286 26.444 27.740 -0.016 0.000 1.745 90 C HN 0.749 nan 8.230 nan 0.000 0.558 91 A N -0.558 122.255 122.820 -0.012 0.000 2.147 91 A HA 0.042 4.363 4.320 0.001 0.000 0.211 91 A C 0.976 178.556 177.584 -0.007 0.000 1.160 91 A CA 0.551 52.581 52.037 -0.011 0.000 0.781 91 A CB -0.206 18.787 19.000 -0.012 0.000 0.842 91 A HN 0.445 nan 8.150 nan 0.000 0.475 92 D N 0.469 120.867 120.400 -0.003 0.000 2.551 92 D HA 0.184 4.825 4.640 0.001 0.000 0.223 92 D C 1.213 177.516 176.300 0.005 0.000 1.144 92 D CA -0.067 53.935 54.000 0.002 0.000 1.025 92 D CB -0.060 40.744 40.800 0.007 0.000 1.085 92 D HN 0.310 nan 8.370 nan 0.000 0.506 93 R N 0.710 121.210 120.500 0.001 0.000 2.096 93 R HA -0.102 4.239 4.340 0.001 0.000 0.235 93 R C 1.016 177.319 176.300 0.004 0.000 1.127 93 R CA 1.046 57.146 56.100 -0.001 0.000 0.968 93 R CB 0.178 30.475 30.300 -0.005 0.000 0.861 93 R HN 0.258 nan 8.270 nan 0.000 0.440 94 D N -0.020 120.383 120.400 0.005 0.000 2.310 94 D HA -0.093 4.547 4.640 0.001 0.000 0.212 94 D C 1.194 177.502 176.300 0.013 0.000 0.965 94 D CA 1.044 55.048 54.000 0.007 0.000 0.879 94 D CB 0.089 40.892 40.800 0.005 0.000 0.921 94 D HN 0.191 nan 8.370 nan 0.000 0.510 95 R N -0.314 120.198 120.500 0.020 0.000 2.472 95 R HA 0.194 4.534 4.340 0.001 0.000 0.279 95 R C 1.533 177.862 176.300 0.048 0.000 0.953 95 R CA -0.243 55.877 56.100 0.033 0.000 1.088 95 R CB 0.422 30.744 30.300 0.037 0.000 1.197 95 R HN 0.061 nan 8.270 nan 0.000 0.536 96 I N 1.680 122.272 120.570 0.036 0.000 2.286 96 I HA -0.261 3.910 4.170 0.001 0.000 0.248 96 I C 1.642 177.787 176.117 0.047 0.000 1.115 96 I CA 1.830 63.157 61.300 0.044 0.000 1.392 96 I CB -0.023 37.990 38.000 0.020 0.000 1.065 96 I HN 0.043 nan 8.210 nan 0.000 0.418 97 D N -0.159 120.259 120.400 0.029 0.000 2.144 97 D HA -0.237 4.404 4.640 0.001 0.000 0.200 97 D C 2.181 178.505 176.300 0.039 0.000 0.978 97 D CA 1.160 55.172 54.000 0.020 0.000 0.833 97 D CB -0.088 40.714 40.800 0.003 0.000 0.961 97 D HN 0.496 nan 8.370 nan 0.000 0.470 98 E N -0.372 119.860 120.200 0.053 0.000 2.085 98 E HA -0.231 4.120 4.350 0.001 0.000 0.194 98 E C 1.960 178.641 176.600 0.136 0.000 0.994 98 E CA 1.096 57.541 56.400 0.075 0.000 0.801 98 E CB -0.139 29.601 29.700 0.067 0.000 0.743 98 E HN 0.316 nan 8.360 nan 0.000 0.453 99 A N 1.547 124.470 122.820 0.172 0.000 1.902 99 A HA -0.222 4.099 4.320 0.001 0.000 0.217 99 A C 2.195 179.901 177.584 0.204 0.000 1.181 99 A CA 1.637 53.861 52.037 0.311 0.000 0.623 99 A CB -0.637 18.556 19.000 0.323 0.000 0.818 99 A HN 0.264 nan 8.150 nan 0.000 0.443 100 R N -0.327 120.235 120.500 0.103 0.000 2.096 100 R HA -0.230 4.111 4.340 0.001 0.000 0.240 100 R C 2.338 178.699 176.300 0.101 0.000 1.139 100 R CA 2.105 58.245 56.100 0.066 0.000 0.952 100 R CB -0.409 29.905 30.300 0.023 0.000 0.854 100 R HN 0.704 nan 8.270 nan 0.000 0.436 101 Q N -0.301 119.539 119.800 0.068 0.000 2.061 101 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 101 Q C 2.078 178.136 176.000 0.095 0.000 0.984 101 Q CA 1.537 57.377 55.803 0.061 0.000 0.846 101 Q CB -0.022 28.741 28.738 0.041 0.000 0.902 101 Q HN 0.397 nan 8.270 nan 0.000 0.421 102 E N 0.719 121.006 120.200 0.145 0.000 2.077 102 E HA -0.177 4.174 4.350 0.001 0.000 0.193 102 E C 2.086 178.747 176.600 0.101 0.000 0.989 102 E CA 0.674 57.226 56.400 0.253 0.000 0.800 102 E CB -0.326 29.680 29.700 0.509 0.000 0.746 102 E HN 0.213 nan 8.360 nan 0.000 0.452 103 L N 1.395 122.438 121.223 -0.300 0.000 2.012 103 L HA -0.189 4.152 4.340 0.001 0.000 0.210 103 L C 2.234 178.831 176.870 -0.455 0.000 1.073 103 L CA 1.935 56.275 54.840 -0.833 0.000 0.748 103 L CB -0.688 40.614 42.059 -1.261 0.000 0.891 103 L HN 0.177 nan 8.230 nan 0.000 0.431 104 H N -0.465 118.459 119.070 -0.243 0.000 2.423 104 H HA -0.036 4.521 4.556 0.001 0.000 0.297 104 H C 2.348 177.628 175.328 -0.080 0.000 1.075 104 H CA 1.364 57.316 56.048 -0.159 0.000 1.342 104 H CB 0.112 29.793 29.762 -0.134 0.000 1.395 104 H HN 0.419 nan 8.280 nan 0.000 0.530 105 R N 0.384 120.928 120.500 0.074 0.000 2.081 105 R HA -0.096 4.245 4.340 0.001 0.000 0.235 105 R C 2.485 178.841 176.300 0.092 0.000 1.131 105 R CA 1.134 57.289 56.100 0.093 0.000 0.960 105 R CB -0.198 30.179 30.300 0.129 0.000 0.856 105 R HN 0.246 nan 8.270 nan 0.000 0.436 106 I N 1.221 121.841 120.570 0.083 0.000 2.099 106 I HA -0.306 3.865 4.170 0.001 0.000 0.239 106 I C 2.470 178.481 176.117 -0.177 0.000 1.066 106 I CA 1.575 62.874 61.300 -0.001 0.000 1.324 106 I CB -0.451 37.537 38.000 -0.020 0.000 1.037 106 I HN 0.213 nan 8.210 nan 0.000 0.401 107 I N -1.714 118.746 120.570 -0.183 0.000 2.830 107 I HA -0.106 4.065 4.170 0.001 0.000 0.263 107 I C 1.676 177.723 176.117 -0.115 0.000 1.230 107 I CA 1.397 62.586 61.300 -0.185 0.000 1.480 107 I CB -0.545 37.322 38.000 -0.222 0.000 1.095 107 I HN 0.217 nan 8.210 nan 0.000 0.455 108 N N 1.273 119.933 118.700 -0.067 0.000 2.412 108 N HA -0.022 4.719 4.740 0.001 0.000 0.184 108 N C 0.225 175.729 175.510 -0.010 0.000 1.101 108 N CA 0.332 53.368 53.050 -0.022 0.000 0.881 108 N CB -0.101 38.394 38.487 0.012 0.000 0.969 108 N HN 0.526 nan 8.380 nan 0.000 0.459 109 D N 1.007 121.393 120.400 -0.023 0.000 2.389 109 D HA 0.045 4.686 4.640 0.001 0.000 0.247 109 D C 1.013 177.308 176.300 -0.009 0.000 1.128 109 D CA -0.151 53.863 54.000 0.023 0.000 0.884 109 D CB 1.255 42.123 40.800 0.113 0.000 1.194 109 D HN 0.040 nan 8.370 nan 0.000 0.441 110 R N 2.366 122.881 120.500 0.025 0.000 2.117 110 R HA -0.173 4.167 4.340 0.001 0.000 0.243 110 R C 1.690 177.993 176.300 0.005 0.000 1.143 110 R CA 1.359 57.467 56.100 0.014 0.000 0.968 110 R CB 0.026 30.342 30.300 0.027 0.000 0.863 110 R HN 0.616 nan 8.270 nan 0.000 0.444 111 E N -0.422 119.797 120.200 0.031 0.000 2.418 111 E HA -0.061 4.289 4.350 0.001 0.000 0.197 111 E C 1.161 177.726 176.600 -0.058 0.000 1.026 111 E CA 0.527 56.943 56.400 0.027 0.000 0.862 111 E CB 0.262 30.038 29.700 0.127 0.000 0.799 111 E HN 0.249 nan 8.360 nan 0.000 0.518 112 M N -0.627 118.886 119.600 -0.144 0.000 2.313 112 M HA 0.144 4.625 4.480 0.001 0.000 0.273 112 M C 1.390 177.616 176.300 -0.123 0.000 1.049 112 M CA 0.155 55.324 55.300 -0.218 0.000 1.004 112 M CB 0.126 32.460 32.600 -0.445 0.000 1.461 112 M HN -0.025 nan 8.290 nan 0.000 0.514 113 R N 0.814 121.270 120.500 -0.073 0.000 2.152 113 R HA -0.118 4.223 4.340 0.001 0.000 0.232 113 R C 0.512 176.797 176.300 -0.025 0.000 1.117 113 R CA 1.040 57.115 56.100 -0.041 0.000 0.981 113 R CB 0.164 30.451 30.300 -0.022 0.000 0.870 113 R HN 0.361 nan 8.270 nan 0.000 0.451 114 D N -0.516 119.868 120.400 -0.026 0.000 2.369 114 D HA 0.103 4.744 4.640 0.001 0.000 0.211 114 D C -0.085 176.211 176.300 -0.005 0.000 1.077 114 D CA 0.072 54.065 54.000 -0.011 0.000 0.842 114 D CB 0.530 41.323 40.800 -0.012 0.000 0.947 114 D HN 0.101 nan 8.370 nan 0.000 0.509 115 A N 1.571 124.381 122.820 -0.016 0.000 2.477 115 A HA 0.355 4.675 4.320 0.001 0.000 0.246 115 A C 0.718 178.330 177.584 0.047 0.000 1.078 115 A CA -0.373 51.665 52.037 0.001 0.000 0.770 115 A CB -0.141 18.840 19.000 -0.031 0.000 1.011 115 A HN 0.282 nan 8.150 nan 0.000 0.494 116 I N -0.352 120.266 120.570 0.080 0.000 2.720 116 I HA 0.531 4.701 4.170 0.001 0.000 0.287 116 I C -0.544 175.725 176.117 0.255 0.000 1.090 116 I CA -0.228 61.180 61.300 0.180 0.000 1.384 116 I CB 0.571 38.636 38.000 0.109 0.000 1.420 116 I HN 0.437 nan 8.210 nan 0.000 0.575 117 I N 5.963 126.757 120.570 0.373 0.000 2.382 117 I HA 0.295 4.465 4.170 0.001 0.000 0.285 117 I C -0.747 175.457 176.117 0.144 0.000 1.007 117 I CA -0.516 60.917 61.300 0.221 0.000 1.142 117 I CB 1.596 39.673 38.000 0.128 0.000 1.289 117 I HN 0.477 nan 8.210 nan 0.000 0.453 118 L N 8.573 129.838 121.223 0.069 0.000 2.272 118 L HA 0.596 4.937 4.340 0.001 0.000 0.289 118 L C -0.755 175.981 176.870 -0.223 0.000 1.032 118 L CA -0.015 54.714 54.840 -0.184 0.000 0.810 118 L CB 0.877 42.843 42.059 -0.155 0.000 1.205 118 L HN 0.404 nan 8.230 nan 0.000 0.422 119 I N 5.771 126.182 120.570 -0.265 0.000 2.321 119 I HA 0.275 4.445 4.170 0.001 0.000 0.291 119 I C -0.766 175.213 176.117 -0.230 0.000 0.998 119 I CA -0.124 61.087 61.300 -0.148 0.000 1.227 119 I CB 0.809 38.763 38.000 -0.077 0.000 1.368 119 I HN 0.399 nan 8.210 nan 0.000 0.466 120 F N 5.250 125.162 119.950 -0.062 0.000 2.413 120 F HA 0.405 4.933 4.527 0.001 0.000 0.359 120 F C 0.870 176.623 175.800 -0.078 0.000 1.122 120 F CA -0.740 57.206 58.000 -0.090 0.000 1.160 120 F CB 1.022 39.964 39.000 -0.097 0.000 1.146 120 F HN 0.488 nan 8.300 nan 0.000 0.514 121 A N 4.323 127.213 122.820 0.116 0.000 2.915 121 A HA 0.218 4.539 4.320 0.001 0.000 0.292 121 A C 0.352 177.959 177.584 0.039 0.000 1.632 121 A CA -0.344 51.721 52.037 0.046 0.000 1.337 121 A CB -0.901 18.098 19.000 -0.002 0.000 1.111 121 A HN 0.691 nan 8.150 nan 0.000 0.569 122 N N 1.135 119.850 118.700 0.024 0.000 2.434 122 N HA 0.271 5.012 4.740 0.001 0.000 0.266 122 N C 0.125 175.614 175.510 -0.035 0.000 1.223 122 N CA -0.079 52.954 53.050 -0.028 0.000 0.972 122 N CB 0.283 38.730 38.487 -0.066 0.000 1.207 122 N HN 0.475 nan 8.380 nan 0.000 0.525 123 K N -0.116 120.253 120.400 -0.052 0.000 3.192 123 K HA -0.184 4.137 4.320 0.001 0.000 0.278 123 K C 0.022 176.605 176.600 -0.028 0.000 1.164 123 K CA 0.197 56.460 56.287 -0.041 0.000 0.816 123 K CB -1.175 31.304 32.500 -0.034 0.000 1.256 123 K HN 0.600 nan 8.250 nan 0.000 0.497 124 Q N 0.859 120.644 119.800 -0.025 0.000 2.364 124 Q HA -0.150 4.191 4.340 0.001 0.000 0.209 124 Q C 1.660 177.654 176.000 -0.011 0.000 0.977 124 Q CA 1.887 57.681 55.803 -0.014 0.000 0.885 124 Q CB -0.092 28.643 28.738 -0.006 0.000 0.941 124 Q HN 0.665 nan 8.270 nan 0.000 0.464 125 D N -0.315 120.075 120.400 -0.017 0.000 2.264 125 D HA -0.129 4.512 4.640 0.001 0.000 0.208 125 D C 0.578 176.871 176.300 -0.011 0.000 0.966 125 D CA 0.184 54.176 54.000 -0.013 0.000 0.864 125 D CB -0.133 40.656 40.800 -0.018 0.000 0.933 125 D HN 0.205 nan 8.370 nan 0.000 0.499 126 L N 1.892 123.107 121.223 -0.013 0.000 2.380 126 L HA 0.115 4.456 4.340 0.001 0.000 0.273 126 L C -0.943 175.922 176.870 -0.008 0.000 1.138 126 L CA -1.515 53.318 54.840 -0.011 0.000 0.832 126 L CB 0.815 42.867 42.059 -0.013 0.000 1.124 126 L HN -0.165 nan 8.230 nan 0.000 0.454 127 P HA -0.171 nan 4.420 nan 0.000 0.218 127 P C 0.445 177.743 177.300 -0.004 0.000 1.148 127 P CA 1.189 64.287 63.100 -0.003 0.000 0.822 127 P CB 0.055 31.754 31.700 -0.002 0.000 0.784 128 D N -0.782 119.614 120.400 -0.006 0.000 2.342 128 D HA 0.169 4.810 4.640 0.001 0.000 0.221 128 D C 0.465 176.758 176.300 -0.012 0.000 1.101 128 D CA -0.431 53.564 54.000 -0.008 0.000 0.837 128 D CB -0.557 40.239 40.800 -0.007 0.000 0.938 128 D HN 0.024 nan 8.370 nan 0.000 0.508 129 A N 0.864 123.676 122.820 -0.013 0.000 2.450 129 A HA 0.380 4.701 4.320 0.001 0.000 0.255 129 A C 0.601 178.169 177.584 -0.027 0.000 1.096 129 A CA -0.354 51.672 52.037 -0.018 0.000 0.778 129 A CB 0.075 19.065 19.000 -0.016 0.000 1.031 129 A HN 0.234 nan 8.150 nan 0.000 0.494 130 M N 2.913 122.490 119.600 -0.037 0.000 2.238 130 M HA 0.158 4.639 4.480 0.001 0.000 0.347 130 M C 0.430 176.684 176.300 -0.077 0.000 1.173 130 M CA 0.047 55.307 55.300 -0.066 0.000 1.147 130 M CB 0.560 33.118 32.600 -0.070 0.000 1.547 130 M HN 0.529 nan 8.290 nan 0.000 0.455 131 K N 2.859 123.183 120.400 -0.127 0.000 2.168 131 K HA 0.200 4.520 4.320 0.001 0.000 0.258 131 K C -1.780 174.739 176.600 -0.134 0.000 1.010 131 K CA -1.498 54.724 56.287 -0.109 0.000 0.929 131 K CB 0.210 32.657 32.500 -0.090 0.000 0.998 131 K HN 0.277 nan 8.250 nan 0.000 0.479 132 P HA -0.222 nan 4.420 nan 0.000 0.216 132 P C 1.200 178.490 177.300 -0.017 0.000 1.154 132 P CA 1.571 64.654 63.100 -0.029 0.000 0.865 132 P CB -0.136 31.560 31.700 -0.007 0.000 0.789 133 H N -0.147 118.927 119.070 0.006 0.000 2.456 133 H HA -0.026 4.531 4.556 0.001 0.000 0.296 133 H C 1.178 176.514 175.328 0.013 0.000 1.079 133 H CA 1.180 57.237 56.048 0.016 0.000 1.322 133 H CB -0.730 29.042 29.762 0.017 0.000 1.388 133 H HN 0.238 nan 8.280 nan 0.000 0.538 134 E N -0.018 119.878 120.200 -0.507 0.000 2.427 134 E HA -0.003 4.348 4.350 0.001 0.000 0.196 134 E C 1.059 177.580 176.600 -0.132 0.000 1.028 134 E CA 0.229 56.439 56.400 -0.317 0.000 0.864 134 E CB 0.277 29.771 29.700 -0.343 0.000 0.813 134 E HN 0.345 nan 8.360 nan 0.000 0.514 135 I N 1.049 121.560 120.570 -0.099 0.000 4.057 135 I HA -0.096 4.074 4.170 0.001 0.000 0.334 135 I C 2.153 178.242 176.117 -0.047 0.000 1.308 135 I CA 0.389 61.652 61.300 -0.061 0.000 1.125 135 I CB 0.179 38.146 38.000 -0.056 0.000 1.034 135 I HN 0.025 nan 8.210 nan 0.000 0.401 136 Q N 0.184 119.972 119.800 -0.019 0.000 2.170 136 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 136 Q C 1.205 177.186 176.000 -0.032 0.000 0.976 136 Q CA 1.701 57.501 55.803 -0.004 0.000 0.858 136 Q CB -0.272 28.515 28.738 0.082 0.000 0.907 136 Q HN 0.515 nan 8.270 nan 0.000 0.433 137 E N 0.729 120.917 120.200 -0.020 0.000 2.251 137 E HA 0.032 4.383 4.350 0.001 0.000 0.194 137 E C 1.791 178.365 176.600 -0.043 0.000 0.964 137 E CA 0.058 56.440 56.400 -0.029 0.000 0.868 137 E CB 0.299 29.992 29.700 -0.011 0.000 0.828 137 E HN 0.314 nan 8.360 nan 0.000 0.481 138 K N 0.778 121.155 120.400 -0.038 0.000 2.147 138 K HA -0.047 4.274 4.320 0.001 0.000 0.205 138 K C 1.765 178.344 176.600 -0.035 0.000 1.049 138 K CA 0.836 57.103 56.287 -0.034 0.000 0.936 138 K CB 0.086 32.569 32.500 -0.028 0.000 0.722 138 K HN 0.102 nan 8.250 nan 0.000 0.446 139 L N -0.215 120.980 121.223 -0.046 0.000 2.592 139 L HA 0.123 4.463 4.340 0.001 0.000 0.227 139 L C 0.840 177.702 176.870 -0.013 0.000 1.127 139 L CA 0.082 54.895 54.840 -0.044 0.000 0.884 139 L CB 0.141 42.150 42.059 -0.083 0.000 1.065 139 L HN 0.412 nan 8.230 nan 0.000 0.457 140 G N 0.289 109.059 108.800 -0.050 0.000 2.179 140 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 140 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 140 G C 0.827 175.695 174.900 -0.054 0.000 1.010 140 G CA 0.519 45.587 45.100 -0.053 0.000 0.736 140 G HN 0.354 nan 8.290 nan 0.000 0.513 141 L N 0.218 121.293 121.223 -0.247 0.000 2.056 141 L HA -0.033 4.308 4.340 0.001 0.000 0.207 141 L C 3.190 179.822 176.870 -0.398 0.000 1.078 141 L CA 2.100 56.542 54.840 -0.664 0.000 0.749 141 L CB -1.006 40.427 42.059 -1.045 0.000 0.901 141 L HN 0.503 nan 8.230 nan 0.000 0.433 142 T N -2.596 111.913 114.554 -0.075 0.000 2.977 142 T HA -0.162 4.189 4.350 0.001 0.000 0.271 142 T C 1.820 176.582 174.700 0.103 0.000 1.105 142 T CA 0.868 63.047 62.100 0.132 0.000 1.116 142 T CB -0.217 68.716 68.868 0.109 0.000 0.878 142 T HN 0.297 nan 8.240 nan 0.000 0.509 143 R N -0.094 120.421 120.500 0.026 0.000 2.362 143 R HA 0.424 4.765 4.340 0.001 0.000 0.227 143 R C 0.040 176.372 176.300 0.054 0.000 0.905 143 R CA -0.278 55.842 56.100 0.033 0.000 1.067 143 R CB 0.081 30.373 30.300 -0.013 0.000 1.078 143 R HN 0.434 nan 8.270 nan 0.000 0.516 144 I N 2.482 123.077 120.570 0.041 0.000 2.598 144 I HA -0.033 4.137 4.170 0.001 0.000 0.284 144 I C 0.317 176.515 176.117 0.135 0.000 1.140 144 I CA 0.488 61.813 61.300 0.043 0.000 1.420 144 I CB 0.303 38.209 38.000 -0.156 0.000 1.387 144 I HN -0.129 nan 8.210 nan 0.000 0.553 145 R N 5.216 125.777 120.500 0.102 0.000 2.445 145 R HA 0.238 4.579 4.340 0.001 0.000 0.308 145 R C -0.183 176.174 176.300 0.095 0.000 0.961 145 R CA -0.674 55.486 56.100 0.101 0.000 0.862 145 R CB 1.165 31.505 30.300 0.066 0.000 1.144 145 R HN 0.635 nan 8.270 nan 0.000 0.447 146 D N 1.260 121.719 120.400 0.098 0.000 2.835 146 D HA -0.157 4.483 4.640 0.001 0.000 0.230 146 D C -0.346 176.007 176.300 0.089 0.000 1.130 146 D CA 1.142 55.188 54.000 0.076 0.000 0.738 146 D CB 0.067 40.897 40.800 0.050 0.000 1.090 146 D HN 0.369 nan 8.370 nan 0.000 0.433 147 R N 0.107 120.692 120.500 0.142 0.000 2.930 147 R HA 0.476 4.817 4.340 0.001 0.000 0.257 147 R C 0.028 176.447 176.300 0.198 0.000 1.107 147 R CA -0.800 55.401 56.100 0.168 0.000 0.999 147 R CB 0.557 30.972 30.300 0.192 0.000 1.209 147 R HN -0.047 nan 8.270 nan 0.000 0.486 148 N N 1.888 120.716 118.700 0.214 0.000 2.626 148 N HA 0.237 4.978 4.740 0.001 0.000 0.242 148 N C -1.190 174.585 175.510 0.441 0.000 1.005 148 N CA -0.467 52.726 53.050 0.238 0.000 0.905 148 N CB 0.734 39.323 38.487 0.170 0.000 1.128 148 N HN 0.463 nan 8.380 nan 0.000 0.512 149 W N 3.577 125.013 121.300 0.227 0.000 2.882 149 W HA 0.612 5.273 4.660 0.001 0.000 0.345 149 W C -1.872 174.570 176.519 -0.127 0.000 1.125 149 W CA -1.006 56.365 57.345 0.043 0.000 1.167 149 W CB 0.660 30.090 29.460 -0.050 0.000 1.431 149 W HN 0.308 nan 8.180 nan 0.000 0.543 150 Y N 1.165 121.238 120.300 -0.377 0.000 2.482 150 Y HA 0.495 5.046 4.550 0.001 0.000 0.334 150 Y C -1.861 173.821 175.900 -0.363 0.000 1.091 150 Y CA -1.195 56.472 58.100 -0.722 0.000 1.027 150 Y CB 1.635 38.922 38.460 -1.954 0.000 1.306 150 Y HN 0.341 nan 8.280 nan 0.000 0.446 151 V N 5.763 125.224 119.914 -0.755 0.000 2.427 151 V HA 0.450 4.571 4.120 0.001 0.000 0.286 151 V C -0.785 174.720 176.094 -0.982 0.000 1.034 151 V CA -0.563 61.373 62.300 -0.606 0.000 0.893 151 V CB 1.411 33.114 31.823 -0.200 0.000 0.982 151 V HN 0.686 nan 8.190 nan 0.000 0.452 152 Q N 7.915 127.355 119.800 -0.600 0.000 2.327 152 Q HA 0.480 4.821 4.340 0.001 0.000 0.270 152 Q C -2.747 173.247 176.000 -0.011 0.000 1.022 152 Q CA -2.056 53.560 55.803 -0.312 0.000 0.773 152 Q CB 2.450 31.106 28.738 -0.137 0.000 1.251 152 Q HN 0.439 nan 8.270 nan 0.000 0.457 153 P HA 0.137 nan 4.420 nan 0.000 0.271 153 P C -1.071 176.278 177.300 0.082 0.000 1.216 153 P CA 0.052 63.176 63.100 0.040 0.000 0.776 153 P CB 1.102 32.815 31.700 0.022 0.000 0.881 154 S N 1.495 117.219 115.700 0.040 0.000 2.579 154 S HA 0.487 4.958 4.470 0.001 0.000 0.272 154 S C -1.254 173.297 174.600 -0.080 0.000 1.141 154 S CA -0.796 57.378 58.200 -0.043 0.000 0.843 154 S CB 1.281 64.361 63.200 -0.200 0.000 1.122 154 S HN 0.655 nan 8.310 nan 0.000 0.468 155 C N 2.118 121.355 119.300 -0.104 0.000 2.356 155 C HA 0.813 5.274 4.460 0.001 0.000 0.324 155 C C 1.496 176.400 174.990 -0.143 0.000 1.167 155 C CA 0.170 59.128 59.018 -0.099 0.000 1.420 155 C CB -0.175 27.532 27.740 -0.056 0.000 2.036 155 C HN 1.194 nan 8.230 nan 0.000 0.435 156 A N 3.719 126.436 122.820 -0.173 0.000 1.969 156 A HA -0.059 4.261 4.320 0.001 0.000 0.218 156 A C 2.156 179.665 177.584 -0.126 0.000 1.169 156 A CA 2.361 54.278 52.037 -0.201 0.000 0.635 156 A CB -0.729 18.149 19.000 -0.203 0.000 0.810 156 A HN 1.169 nan 8.150 nan 0.000 0.445 157 T N -1.867 112.635 114.554 -0.087 0.000 2.867 157 T HA -0.114 4.236 4.350 0.001 0.000 0.268 157 T C 1.924 176.598 174.700 -0.043 0.000 1.057 157 T CA 1.847 63.914 62.100 -0.055 0.000 1.136 157 T CB -0.533 68.311 68.868 -0.041 0.000 0.874 157 T HN 0.668 nan 8.240 nan 0.000 0.466 158 S N 0.218 115.890 115.700 -0.045 0.000 2.492 158 S HA 0.465 4.936 4.470 0.001 0.000 0.218 158 S C 2.042 176.629 174.600 -0.022 0.000 1.016 158 S CA 0.561 58.746 58.200 -0.026 0.000 0.916 158 S CB -0.366 62.823 63.200 -0.018 0.000 0.791 158 S HN 1.198 nan 8.310 nan 0.000 0.513 159 G N 1.213 109.978 108.800 -0.058 0.000 2.176 159 G HA2 -0.209 3.752 3.960 0.001 0.000 0.253 159 G HA3 -0.209 3.752 3.960 0.001 0.000 0.253 159 G C -0.457 174.416 174.900 -0.044 0.000 0.979 159 G CA 0.068 45.129 45.100 -0.065 0.000 0.641 159 G HN 0.547 nan 8.290 nan 0.000 0.530 160 D N 0.585 120.967 120.400 -0.030 0.000 2.487 160 D HA 0.427 5.067 4.640 0.001 0.000 0.243 160 D C 1.488 177.777 176.300 -0.020 0.000 1.154 160 D CA 1.969 55.969 54.000 -0.001 0.000 0.876 160 D CB 0.467 41.268 40.800 0.002 0.000 1.161 160 D HN 1.297 nan 8.370 nan 0.000 0.478 161 G N 1.866 110.691 108.800 0.041 0.000 2.253 161 G HA2 -0.320 3.641 3.960 0.001 0.000 0.251 161 G HA3 -0.320 3.641 3.960 0.001 0.000 0.251 161 G C 1.236 176.210 174.900 0.122 0.000 0.998 161 G CA 0.367 45.523 45.100 0.093 0.000 0.621 161 G HN 0.490 nan 8.290 nan 0.000 0.524 162 L N -1.018 120.158 121.223 -0.078 0.000 2.027 162 L HA 0.022 4.363 4.340 0.001 0.000 0.206 162 L C 2.565 179.317 176.870 -0.197 0.000 1.074 162 L CA 1.712 56.408 54.840 -0.240 0.000 0.745 162 L CB -0.570 41.164 42.059 -0.541 0.000 0.898 162 L HN 0.300 nan 8.230 nan 0.000 0.433 163 Y N 0.505 120.756 120.300 -0.081 0.000 2.293 163 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 163 Y C 2.527 178.445 175.900 0.030 0.000 1.137 163 Y CA 0.880 58.852 58.100 -0.215 0.000 1.202 163 Y CB -0.323 37.946 38.460 -0.318 0.000 0.990 163 Y HN 0.167 nan 8.280 nan 0.000 0.537 164 E N -0.407 119.941 120.200 0.246 0.000 2.077 164 E HA -0.141 4.210 4.350 0.001 0.000 0.193 164 E C 2.544 179.326 176.600 0.303 0.000 0.989 164 E CA 1.282 57.845 56.400 0.272 0.000 0.800 164 E CB -0.727 29.123 29.700 0.250 0.000 0.746 164 E HN 0.465 nan 8.360 nan 0.000 0.452 165 G N 0.578 109.560 108.800 0.302 0.000 2.418 165 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 165 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 165 G C 1.519 176.529 174.900 0.183 0.000 1.158 165 G CA 0.539 45.764 45.100 0.208 0.000 0.771 165 G HN 0.144 nan 8.290 nan 0.000 0.545 166 L N 0.582 121.871 121.223 0.110 0.000 2.083 166 L HA -0.106 4.235 4.340 0.001 0.000 0.209 166 L C 3.189 180.251 176.870 0.319 0.000 1.083 166 L CA 1.590 56.456 54.840 0.043 0.000 0.752 166 L CB -0.855 41.125 42.059 -0.132 0.000 0.899 166 L HN 0.208 nan 8.230 nan 0.000 0.433 167 T N -1.313 113.474 114.554 0.389 0.000 2.684 167 T HA -0.269 4.082 4.350 0.001 0.000 0.267 167 T C 1.340 176.174 174.700 0.224 0.000 1.036 167 T CA 1.623 63.938 62.100 0.359 0.000 1.148 167 T CB -0.431 68.636 68.868 0.332 0.000 0.863 167 T HN 0.503 nan 8.240 nan 0.000 0.436 168 W N 1.732 123.051 121.300 0.030 0.000 2.338 168 W HA -0.097 4.564 4.660 0.001 0.000 0.304 168 W C 1.780 178.293 176.519 -0.011 0.000 1.212 168 W CA 0.979 58.264 57.345 -0.100 0.000 1.264 168 W CB -0.557 28.743 29.460 -0.267 0.000 1.142 168 W HN 0.169 nan 8.180 nan 0.000 0.512 169 L N 0.145 121.476 121.223 0.179 0.000 2.046 169 L HA -0.261 4.080 4.340 0.001 0.000 0.208 169 L C 2.832 179.720 176.870 0.030 0.000 1.077 169 L CA 2.106 56.989 54.840 0.071 0.000 0.747 169 L CB -1.565 40.661 42.059 0.279 0.000 0.896 169 L HN 0.173 nan 8.230 nan 0.000 0.432 170 T N -4.394 110.262 114.554 0.170 0.000 2.788 170 T HA -0.140 4.211 4.350 0.001 0.000 0.268 170 T C 1.903 176.559 174.700 -0.073 0.000 1.044 170 T CA 1.517 63.672 62.100 0.093 0.000 1.139 170 T CB -0.381 68.582 68.868 0.158 0.000 0.867 170 T HN 0.189 nan 8.240 nan 0.000 0.454 171 S N 1.603 117.214 115.700 -0.148 0.000 2.481 171 S HA 0.111 4.582 4.470 0.001 0.000 0.231 171 S C 0.927 175.334 174.600 -0.323 0.000 0.996 171 S CA 0.121 58.192 58.200 -0.215 0.000 0.942 171 S CB -0.306 62.763 63.200 -0.219 0.000 0.768 171 S HN 0.607 nan 8.310 nan 0.000 0.520 172 N N 0.000 118.425 118.700 -0.458 0.000 1.763 172 N HA 0.000 4.741 4.740 0.001 0.000 0.220 172 N CA 0.000 52.758 53.050 -0.486 0.000 0.885 172 N CB 0.000 37.932 38.487 -0.925 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667